For BMRB entry 25124: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.492 -0.039 RESID 2 (Q): C 174.930 174.930 175.245 -0.315 RESID 2 (Q): CA 55.627 55.627 56.106 -0.479 RESID 2 (Q): CB 29.312 29.312 30.276 -0.964 RESID 3 (R): N 121.349 121.349 124.740 -3.391 RESID 3 (R): HA 4.390 4.390 4.055 0.335 RESID 3 (R): C 175.723 175.723 174.071 1.652 RESID 3 (R): CA 56.041 56.041 57.120 -1.079 RESID 3 (R): CB 31.395 31.395 30.276 1.119 RESID 3 (R): H 8.451 8.451 8.509 -0.058 RESID 4 (G): N 107.889 107.889 106.545 1.344 RESID 4 (G): C 171.122 171.122 172.474 -1.352 RESID 4 (G): CA 45.333 45.333 44.587 0.746 RESID 4 (G): H 8.037 8.037 8.284 -0.247 RESID 5 (I): N 122.674 122.674 120.730 1.944 RESID 5 (I): HA 4.731 4.731 4.046 0.685 RESID 5 (I): C 175.459 175.459 175.288 0.171 RESID 5 (I): CA 60.614 60.614 62.433 -1.819 RESID 5 (I): CB 39.535 39.535 38.653 0.882 RESID 5 (I): H 9.605 9.605 8.072 1.533 RESID 6 (V): N 127.532 127.532 126.390 1.142 RESID 6 (V): HA 4.892 4.892 4.341 0.551 RESID 6 (V): C 174.110 174.110 174.422 -0.312 RESID 6 (V): CA 59.255 59.255 61.420 -2.165 RESID 6 (V): CB 34.530 34.530 33.724 0.806 RESID 6 (V): H 9.135 9.135 8.150 0.985 RESID 7 (W): N 127.409 127.409 128.126 -0.717 RESID 7 (W): HA 6.447 6.447 5.024 1.423 RESID 7 (W): C 175.089 175.089 175.015 0.074 RESID 7 (W): CA 52.797 52.797 54.058 -1.261 RESID 7 (W): CB 33.255 33.255 30.578 2.677 RESID 7 (W): H 8.544 8.544 8.120 0.424 RESID 8 (V): N 122.270 122.270 125.966 -3.696 RESID 8 (V): HA 5.135 5.135 4.550 0.585 RESID 8 (V): C 173.820 173.820 174.290 -0.470 RESID 8 (V): CA 60.457 60.457 60.733 -0.277 RESID 8 (V): CB 35.893 35.893 33.797 2.096 RESID 8 (V): H 8.643 8.643 8.724 -0.081 RESID 9 (V): N 126.806 126.806 127.733 -0.927 RESID 9 (V): HA 5.192 5.192 4.268 0.924 RESID 9 (V): C 172.550 172.550 174.191 -1.641 RESID 9 (V): CA 58.384 58.384 61.752 -3.368 RESID 9 (V): CB 34.135 34.135 31.878 2.257 RESID 9 (V): H 9.113 9.113 8.730 0.383 RESID 10 (D): N 125.011 125.011 125.436 -0.425 RESID 10 (D): HA 4.554 4.554 4.856 -0.302 RESID 10 (D): C 174.877 174.877 174.275 0.602 RESID 10 (D): CA 55.066 55.066 52.870 2.196 RESID 10 (D): CB 44.131 44.131 43.955 0.176 RESID 10 (D): H 7.881 7.881 8.027 -0.146 RESID 11 (D): N 124.048 124.048 121.051 2.997 RESID 11 (D): HA 4.613 4.613 4.834 -0.221 RESID 11 (D): C 175.089 175.089 174.543 0.546 RESID 11 (D): CA 55.346 55.346 54.557 0.789 RESID 11 (D): CB 39.583 39.583 40.731 -1.148 RESID 11 (D): H 9.166 9.166 8.485 0.681 RESID 12 (D): N 125.165 125.165 121.088 4.077 RESID 12 (D): HA 4.757 4.757 4.721 0.036 RESID 12 (D): C 176.993 176.993 175.853 1.140 RESID 12 (D): CA 53.112 53.112 54.474 -1.362 RESID 12 (D): CB 41.072 41.072 44.064 -2.992 RESID 12 (D): H 10.290 10.290 7.687 2.603 RESID 13 (S): N 123.818 123.818 120.272 3.546 RESID 13 (S): HA 3.719 3.719 4.229 -0.510 RESID 13 (S): C 176.146 176.146 176.042 0.104 RESID 13 (S): CA 61.341 61.341 60.786 0.555 RESID 13 (S): CB 62.638 62.638 63.467 -0.829 RESID 13 (S): H 8.993 8.993 8.695 0.298 RESID 14 (S): N 118.714 118.714 118.077 0.637 RESID 14 (S): HA 4.322 4.322 4.315 0.007 RESID 14 (S): C 176.411 176.411 176.094 0.317 RESID 14 (S): CA 61.717 61.717 61.316 0.402 RESID 14 (S): CB 62.554 62.554 63.194 -0.640 RESID 14 (S): H 8.499 8.499 7.971 0.528 RESID 15 (I): N 122.822 122.822 118.979 3.843 RESID 15 (I): HA 3.972 3.972 3.988 -0.016 RESID 15 (I): C 177.786 177.786 177.854 -0.068 RESID 15 (I): CA 60.784 60.784 61.346 -0.562 RESID 15 (I): CB 36.016 36.016 36.703 -0.687 RESID 15 (I): H 7.011 7.011 7.425 -0.414 RESID 16 (R): N 116.580 116.580 120.864 -4.284 RESID 16 (R): HA 3.711 3.711 4.158 -0.447 RESID 16 (R): C 177.336 177.336 178.076 -0.740 RESID 16 (R): CA 61.632 61.632 59.743 1.889 RESID 16 (R): CB 30.520 30.520 30.381 0.139 RESID 16 (R): H 7.370 7.370 7.779 -0.409 RESID 17 (W): N 116.893 116.893 121.810 -4.917 RESID 17 (W): HA 4.481 4.481 4.396 0.085 RESID 17 (W): C 178.394 178.394 177.786 0.608 RESID 17 (W): CA 60.482 60.482 61.417 -0.935 RESID 17 (W): CB 29.372 29.372 29.680 -0.308 RESID 17 (W): H 8.020 8.020 8.369 -0.349 RESID 18 (V): N 116.799 116.799 117.131 -0.332 RESID 18 (V): HA 3.662 3.662 2.828 0.834 RESID 18 (V): C 179.161 179.161 177.754 1.407 RESID 18 (V): CA 65.858 65.858 65.290 0.568 RESID 18 (V): CB 31.792 31.792 30.345 1.447 RESID 18 (V): H 8.085 8.085 7.510 0.575 RESID 19 (L): N 119.595 119.595 120.505 -0.910 RESID 19 (L): HA 4.083 4.083 3.989 0.094 RESID 19 (L): C 177.759 177.759 178.838 -1.079 RESID 19 (L): CA 57.971 57.971 58.036 -0.065 RESID 19 (L): CB 41.863 41.863 40.799 1.064 RESID 19 (L): H 8.035 8.035 7.362 0.673 RESID 20 (E): N 120.318 120.318 119.263 1.055 RESID 20 (E): HA 4.007 4.007 3.958 0.049 RESID 20 (E): C 178.500 178.500 179.273 -0.773 RESID 20 (E): CA 60.567 60.567 59.025 1.542 RESID 20 (E): CB 29.073 29.073 29.439 -0.366 RESID 20 (E): H 8.417 8.417 7.946 0.471 RESID 21 (R): N 115.981 115.981 118.352 -2.371 RESID 21 (R): HA 3.898 3.898 4.038 -0.140 RESID 21 (R): C 179.769 179.769 177.148 2.621 RESID 21 (R): CA 58.491 58.491 58.109 0.382 RESID 21 (R): CB 29.966 29.966 29.956 0.010 RESID 21 (R): H 7.579 7.579 8.083 -0.504 RESID 22 (A): N 122.267 122.267 121.950 0.317 RESID 22 (A): HA 4.110 4.110 4.085 0.025 RESID 22 (A): C 180.456 180.456 179.236 1.220 RESID 22 (A): CA 54.643 54.643 54.523 0.120 RESID 22 (A): CB 19.225 19.225 19.016 0.209 RESID 22 (A): H 7.933 7.933 7.450 0.483 RESID 23 (L): N 118.139 118.139 119.340 -1.201 RESID 23 (L): HA 4.005 4.005 3.937 0.068 RESID 23 (L): C 178.843 178.843 179.265 -0.422 RESID 23 (L): CA 57.765 57.765 57.785 -0.020 RESID 23 (L): CB 39.919 39.919 41.452 -1.533 RESID 23 (L): H 8.855 8.855 8.080 0.775 RESID 24 (A): N 122.164 122.164 120.683 1.481 RESID 24 (A): HA 4.665 4.665 4.016 0.649 RESID 24 (A): C 183.206 183.206 179.474 3.732 RESID 24 (A): CA 54.812 54.812 54.616 0.196 RESID 24 (A): CB 17.820 17.820 18.408 -0.588 RESID 24 (A): H 8.238 8.238 7.616 0.622 RESID 25 (G): N 106.903 106.903 104.978 1.925 RESID 25 (G): C 174.375 174.375 175.138 -0.763 RESID 25 (G): CA 46.550 46.550 45.517 1.033 RESID 25 (G): H 7.907 7.907 8.050 -0.143 RESID 26 (A): N 121.832 121.832 123.079 -1.247 RESID 26 (A): HA 4.505 4.505 4.599 -0.094 RESID 26 (A): CA 51.585 51.585 51.421 0.164 RESID 26 (A): CB 18.799 18.799 18.985 -0.186 RESID 26 (A): H 7.316 7.316 7.642 -0.326 RESID 27 (G): N 106.146 106.146 106.757 -0.611 RESID 27 (G): C 174.057 174.057 174.325 -0.268 RESID 27 (G): CA 45.333 45.333 45.213 0.120 RESID 27 (G): H 7.868 7.868 7.922 -0.054 RESID 28 (L): N 120.273 120.273 120.921 -0.648 RESID 28 (L): HA 4.575 4.575 4.249 0.326 RESID 28 (L): C 175.988 175.988 177.342 -1.354 RESID 28 (L): CA 53.881 53.881 54.464 -0.583 RESID 28 (L): CB 42.540 42.540 41.905 0.635 RESID 28 (L): H 7.659 7.659 7.482 0.177 RESID 29 (T): N 118.173 118.173 118.573 -0.400 RESID 29 (T): HA 4.346 4.346 4.150 0.196 RESID 29 (T): C 173.344 173.344 173.567 -0.223 RESID 29 (T): CA 62.598 62.598 63.583 -0.985 RESID 29 (T): CB 69.423 69.423 68.831 0.592 RESID 29 (T): H 8.562 8.562 8.141 0.421 RESID 30 (C): N 128.450 128.450 127.085 1.365 RESID 30 (C): HA 6.012 6.012 4.544 1.468 RESID 30 (C): C 173.978 173.978 174.097 -0.119 RESID 30 (C): CA 56.424 56.424 57.928 -1.504 RESID 30 (C): CB 29.615 29.615 28.346 1.269 RESID 30 (C): H 9.035 9.035 8.635 0.400 RESID 31 (T): N 126.377 126.377 124.364 2.013 RESID 31 (T): HA 4.442 4.442 4.524 -0.082 RESID 31 (T): C 172.683 172.683 172.430 0.253 RESID 31 (T): CA 61.956 61.956 61.624 0.332 RESID 31 (T): CB 70.624 70.624 71.029 -0.405 RESID 31 (T): H 8.510 8.510 8.325 0.185 RESID 32 (T): N 115.988 115.988 114.004 1.984 RESID 32 (T): HA 5.454 5.454 4.912 0.542 RESID 32 (T): C 172.259 172.259 172.122 0.137 RESID 32 (T): CA 59.101 59.101 60.032 -0.931 RESID 32 (T): CB 71.173 71.173 71.435 -0.262 RESID 32 (T): H 8.301 8.301 7.717 0.584 RESID 33 (F): N 117.690 117.690 120.739 -3.049 RESID 33 (F): HA 4.723 4.723 4.645 0.078 RESID 33 (F): C 174.507 174.507 174.869 -0.362 RESID 33 (F): CA 56.504 56.504 58.105 -1.601 RESID 33 (F): CB 43.589 43.589 40.438 3.151 RESID 33 (F): H 8.834 8.834 8.602 0.232 RESID 34 (E): N 118.296 118.296 113.657 4.639 RESID 34 (E): HA 4.451 4.451 4.501 -0.050 RESID 34 (E): C 174.957 174.957 174.741 0.216 RESID 34 (E): CA 56.661 56.661 56.993 -0.332 RESID 34 (E): CB 31.792 31.792 31.196 0.596 RESID 34 (E): H 9.096 9.096 8.369 0.727 RESID 35 (N): N 108.486 108.486 116.417 -7.931 RESID 35 (N): HA 4.960 4.960 4.985 -0.025 RESID 35 (N): C 175.353 175.353 176.702 -1.349 RESID 35 (N): CA 52.364 52.364 51.100 1.264 RESID 35 (N): CB 40.932 40.932 40.734 0.198 RESID 35 (N): H 7.286 7.286 7.494 -0.208 RESID 36 (G): N 105.329 105.329 108.171 -2.842 RESID 36 (G): C 174.586 174.586 175.966 -1.380 RESID 36 (G): CA 47.533 47.533 47.323 0.210 RESID 36 (G): H 9.369 9.369 8.908 0.461 RESID 37 (N): N 120.396 120.396 119.033 1.363 RESID 37 (N): HA 4.362 4.362 4.318 0.044 RESID 37 (N): C 178.791 178.791 177.531 1.260 RESID 37 (N): CA 56.843 56.843 56.627 0.216 RESID 37 (N): CB 37.716 37.716 38.483 -0.767 RESID 37 (N): H 8.440 8.440 8.370 0.070 RESID 38 (E): N 119.334 119.334 119.457 -0.123 RESID 38 (E): HA 4.058 4.058 3.811 0.247 RESID 38 (E): C 179.372 179.372 178.857 0.515 RESID 38 (E): CA 58.790 58.790 59.371 -0.581 RESID 38 (E): CB 30.692 30.692 29.492 1.200 RESID 38 (E): H 8.063 8.063 7.901 0.162 RESID 39 (V): N 119.047 119.047 119.751 -0.704 RESID 39 (V): HA 2.599 2.599 2.997 -0.398 RESID 39 (V): C 176.807 176.807 177.680 -0.873 RESID 39 (V): CA 65.222 65.222 65.742 -0.520 RESID 39 (V): CB 31.078 31.078 31.092 -0.014 RESID 39 (V): H 6.844 6.844 7.133 -0.289 RESID 40 (L): N 118.385 118.385 121.231 -2.846 RESID 40 (L): HA 3.929 3.929 3.896 0.033 RESID 40 (L): C 179.584 179.584 178.086 1.498 RESID 40 (L): CA 57.943 57.943 58.027 -0.084 RESID 40 (L): CB 40.932 40.932 40.310 0.622 RESID 40 (L): H 7.715 7.715 7.989 -0.274 RESID 41 (A): N 120.091 120.091 121.041 -0.950 RESID 41 (A): HA 4.158 4.158 3.881 0.277 RESID 41 (A): C 180.562 180.562 178.409 2.153 RESID 41 (A): CA 54.717 54.717 54.836 -0.119 RESID 41 (A): CB 17.853 17.853 18.013 -0.160 RESID 41 (A): H 7.671 7.671 7.625 0.046 RESID 42 (A): N 122.650 122.650 119.629 3.021 RESID 42 (A): HA 4.221 4.221 4.280 -0.059 RESID 42 (A): C 180.166 180.166 179.626 0.540 RESID 42 (A): CA 54.974 54.974 53.975 0.999 RESID 42 (A): CB 19.488 19.488 18.399 1.089 RESID 42 (A): H 7.573 7.573 7.028 0.545 RESID 43 (L): N 119.321 119.321 120.763 -1.442 RESID 43 (L): HA 5.260 5.260 4.653 0.607 RESID 43 (L): C 177.389 177.389 179.617 -2.228 RESID 43 (L): CA 55.446 55.446 57.740 -2.295 RESID 43 (L): CB 42.879 42.879 42.216 0.663 RESID 43 (L): H 8.289 8.289 8.399 -0.110 RESID 44 (A): N 118.995 118.995 119.157 -0.162 RESID 44 (A): HA 4.232 4.232 4.048 0.184 RESID 44 (A): C 178.738 178.738 179.260 -0.522 RESID 44 (A): CA 54.353 54.353 54.587 -0.233 RESID 44 (A): CB 18.674 18.674 18.701 -0.027 RESID 44 (A): H 7.307 7.307 8.047 -0.740 RESID 45 (S): N 108.530 108.530 111.522 -2.992 RESID 45 (S): HA 4.761 4.761 4.470 0.291 RESID 45 (S): C 173.344 173.344 175.298 -1.954 RESID 45 (S): CA 58.682 58.682 60.251 -1.569 RESID 45 (S): CB 65.446 65.446 64.034 1.412 RESID 45 (S): H 7.772 7.772 7.514 0.258 RESID 46 (K): N 122.965 122.965 119.392 3.573 RESID 46 (K): HA 4.608 4.608 4.640 -0.032 RESID 46 (K): C 172.815 172.815 174.191 -1.376 RESID 46 (K): CA 55.601 55.601 55.451 0.150 RESID 46 (K): CB 36.399 36.399 36.855 -0.456 RESID 46 (K): H 8.096 8.096 8.453 -0.357 RESID 47 (T): N 111.524 111.524 113.025 -1.501 RESID 47 (T): HA 4.307 4.307 4.475 -0.168 RESID 47 (T): CA 57.896 57.896 57.979 -0.083 RESID 47 (T): CB 70.570 70.570 69.848 0.722 RESID 47 (T): H 7.708 7.708 8.127 -0.419 RESID 48 (P): HA 3.944 3.944 3.971 -0.027 RESID 48 (P): C 173.079 173.079 175.740 -2.661 RESID 48 (P): CA 60.922 60.922 61.669 -0.747 RESID 48 (P): CB 30.353 30.353 32.180 -1.827 RESID 49 (D): N 115.001 115.001 118.585 -3.584 RESID 49 (D): HA 4.460 4.460 4.371 0.089 RESID 49 (D): C 175.591 175.591 175.294 0.297 RESID 49 (D): CA 56.504 56.504 55.411 1.093 RESID 49 (D): CB 42.625 42.625 41.793 0.832 RESID 49 (D): H 8.535 8.535 8.161 0.374 RESID 50 (V): N 111.832 111.832 114.023 -2.191 RESID 50 (V): HA 4.316 4.316 4.342 -0.026 RESID 50 (V): C 171.572 171.572 173.151 -1.579 RESID 50 (V): CA 60.398 60.398 61.811 -1.413 RESID 50 (V): CB 34.650 34.650 34.147 0.503 RESID 50 (V): H 7.194 7.194 7.137 0.057 RESID 51 (L): N 127.785 127.785 128.292 -0.507 RESID 51 (L): HA 5.376 5.376 5.501 -0.125 RESID 51 (L): C 173.264 173.264 174.681 -1.417 RESID 51 (L): CA 53.137 53.137 53.014 0.123 RESID 51 (L): CB 46.680 46.680 46.603 0.077 RESID 51 (L): H 8.049 8.049 8.316 -0.267 RESID 52 (L): N 128.943 128.943 125.022 3.921 RESID 52 (L): HA 5.312 5.312 5.173 0.139 RESID 52 (L): C 174.692 174.692 176.894 -2.202 RESID 52 (L): CA 54.313 54.313 53.304 1.009 RESID 52 (L): CB 43.961 43.961 40.920 3.041 RESID 52 (L): H 9.278 9.278 8.102 1.176 RESID 53 (S): N 116.717 116.717 117.406 -0.689 RESID 53 (S): HA 5.395 5.395 4.295 1.100 RESID 53 (S): C 173.608 173.608 173.328 0.280 RESID 53 (S): CA 56.226 56.226 59.067 -2.841 RESID 53 (S): CB 65.753 65.753 64.288 1.465 RESID 53 (S): H 9.256 9.256 7.810 1.446 RESID 54 (D): N 127.909 127.909 123.099 4.810 RESID 54 (D): HA 5.622 5.622 5.498 0.124 RESID 54 (D): C 175.723 175.723 175.925 -0.202 RESID 54 (D): CA 53.268 53.268 52.248 1.020 RESID 54 (D): CB 44.386 44.386 43.391 0.995 RESID 54 (D): H 8.219 8.219 8.635 -0.416 RESID 55 (I): N 117.015 117.015 118.049 -1.034 RESID 55 (I): HA 4.116 4.116 4.577 -0.461 RESID 55 (I): C 176.913 176.913 174.694 2.219 RESID 55 (I): CA 65.290 65.290 58.894 6.396 RESID 55 (I): CB 38.487 38.487 36.598 1.889 RESID 55 (I): H 7.812 7.812 8.214 -0.402 RESID 56 (R): N 117.365 117.365 121.554 -4.189 RESID 56 (R): HA 4.379 4.379 4.500 -0.121 RESID 56 (R): C 172.788 172.788 174.179 -1.391 RESID 56 (R): CA 57.034 57.034 56.394 0.640 RESID 56 (R): CB 27.600 27.600 29.917 -2.317 RESID 56 (R): H 8.991 8.991 7.576 1.415 RESID 57 (M): N 129.539 129.539 117.878 11.661 RESID 57 (M): HA 4.767 4.767 5.017 -0.250 RESID 57 (M): CA 53.641 53.641 52.973 0.668 RESID 57 (M): CB 36.484 36.484 33.606 2.878 RESID 57 (M): H 7.501 7.501 7.767 -0.266 RESID 58 (P): HA 4.379 4.379 4.404 -0.025 RESID 58 (P): C 177.495 177.495 177.719 -0.224 RESID 58 (P): CA 63.104 63.104 63.820 -0.716 RESID 58 (P): CB 31.922 31.922 32.203 -0.281 RESID 59 (G): N 112.312 112.312 107.473 4.839 RESID 59 (G): C 173.793 173.793 174.416 -0.623 RESID 59 (G): CA 46.430 46.430 46.400 0.030 RESID 59 (G): H 8.656 8.656 8.491 0.165 RESID 60 (M): N 124.343 124.343 118.187 6.156 RESID 60 (M): HA 4.344 4.344 4.568 -0.224 RESID 60 (M): C 174.190 174.190 174.800 -0.610 RESID 60 (M): CA 55.871 55.871 55.652 0.219 RESID 60 (M): CB 34.955 34.955 34.419 0.537 RESID 60 (M): H 7.778 7.778 8.210 -0.432 RESID 61 (D): N 124.993 124.993 113.590 11.403 RESID 61 (D): HA 4.870 4.870 4.690 0.180 RESID 61 (D): C 176.966 176.966 175.064 1.902 RESID 61 (D): CA 53.490 53.490 53.636 -0.146 RESID 61 (D): CB 42.347 42.347 41.534 0.813 RESID 61 (D): H 8.378 8.378 7.694 0.684 RESID 62 (G): N 105.163 105.163 104.576 0.587 RESID 62 (G): C 175.935 175.935 175.787 0.148 RESID 62 (G): CA 46.755 46.755 45.229 1.526 RESID 62 (G): H 10.153 10.153 8.477 1.676 RESID 63 (L): N 120.509 120.509 122.389 -1.880 RESID 63 (L): HA 4.293 4.293 4.237 0.056 RESID 63 (L): C 179.293 179.293 178.265 1.028 RESID 63 (L): CA 57.148 57.148 57.069 0.079 RESID 63 (L): CB 40.053 40.053 41.853 -1.800 RESID 63 (L): H 8.119 8.119 7.895 0.224 RESID 64 (A): N 126.234 126.234 121.994 4.240 RESID 64 (A): HA 4.112 4.112 4.055 0.057 RESID 64 (A): C 181.223 181.223 178.841 2.382 RESID 64 (A): CA 54.802 54.802 54.813 -0.011 RESID 64 (A): CB 18.133 18.133 18.184 -0.052 RESID 64 (A): H 8.303 8.303 7.643 0.660 RESID 65 (L): N 120.067 120.067 118.174 1.893 RESID 65 (L): HA 4.044 4.044 4.271 -0.227 RESID 65 (L): C 177.548 177.548 178.315 -0.767 RESID 65 (L): CA 58.197 58.197 57.105 1.091 RESID 65 (L): CB 41.727 41.727 42.591 -0.864 RESID 65 (L): H 8.398 8.398 7.906 0.492 RESID 66 (L): N 120.890 120.890 120.262 0.628 RESID 66 (L): HA 3.848 3.848 4.061 -0.213 RESID 66 (L): C 177.230 177.230 178.459 -1.229 RESID 66 (L): CA 58.736 58.736 57.498 1.238 RESID 66 (L): CB 41.803 41.803 41.767 0.036 RESID 66 (L): H 8.203 8.203 8.013 0.190 RESID 67 (K): N 116.919 116.919 117.234 -0.315 RESID 67 (K): HA 4.004 4.004 3.940 0.064 RESID 67 (K): C 179.452 179.452 178.943 0.509 RESID 67 (K): CA 59.733 59.733 59.247 0.486 RESID 67 (K): CB 32.415 32.415 31.998 0.417 RESID 67 (K): H 7.667 7.667 8.235 -0.568 RESID 68 (Q): N 116.851 116.851 118.842 -1.991 RESID 68 (Q): HA 4.046 4.046 4.128 -0.082 RESID 68 (Q): C 179.319 179.319 178.208 1.111 RESID 68 (Q): CA 58.820 58.820 58.828 -0.008 RESID 68 (Q): CB 28.660 28.660 29.496 -0.836 RESID 68 (Q): H 7.677 7.677 7.438 0.239 RESID 69 (I): N 120.670 120.670 115.497 5.173 RESID 69 (I): HA 3.564 3.564 3.853 -0.289 RESID 69 (I): C 177.786 177.786 177.637 0.149 RESID 69 (I): CA 65.381 65.381 64.150 1.230 RESID 69 (I): CB 37.186 37.186 37.435 -0.249 RESID 69 (I): H 8.918 8.918 7.447 1.471 RESID 70 (K): N 118.002 118.002 117.406 0.596 RESID 70 (K): HA 3.936 3.936 4.179 -0.243 RESID 70 (K): C 177.944 177.944 178.195 -0.251 RESID 70 (K): CA 57.351 57.351 57.674 -0.323 RESID 70 (K): CB 31.440 31.440 32.312 -0.872 RESID 70 (K): H 8.592 8.592 7.947 0.645 RESID 71 (Q): N 114.891 114.891 117.844 -2.953 RESID 71 (Q): HA 4.063 4.063 4.221 -0.158 RESID 71 (Q): C 177.019 177.019 178.154 -1.135 RESID 71 (Q): CA 58.007 58.007 57.288 0.718 RESID 71 (Q): CB 29.168 29.168 29.523 -0.355 RESID 71 (Q): H 7.266 7.266 7.472 -0.206 RESID 72 (R): N 116.364 116.364 119.374 -3.010 RESID 72 (R): HA 4.130 4.130 3.968 0.162 RESID 72 (R): C 175.803 175.803 175.669 0.134 RESID 72 (R): CA 57.174 57.174 58.212 -1.038 RESID 72 (R): CB 32.638 32.638 30.483 2.155 RESID 72 (R): H 7.254 7.254 8.164 -0.910 RESID 73 (H): N 116.981 116.981 109.940 7.041 RESID 73 (H): HA 4.994 4.994 4.906 0.088 RESID 73 (H): CA 53.252 53.252 53.306 -0.054 RESID 73 (H): CB 31.026 31.026 29.601 1.425 RESID 73 (H): H 8.828 8.828 7.195 1.633 RESID 74 (P): HA 4.435 4.435 4.562 -0.127 RESID 74 (P): C 178.156 178.156 176.910 1.246 RESID 74 (P): CA 65.284 65.284 63.931 1.353 RESID 74 (P): CB 32.130 32.130 31.928 0.202 RESID 75 (M): N 114.676 114.676 116.250 -1.574 RESID 75 (M): HA 4.587 4.587 4.487 0.100 RESID 75 (M): C 176.067 176.067 176.406 -0.339 RESID 75 (M): CA 54.304 54.304 55.695 -1.391 RESID 75 (M): CB 31.623 31.623 32.258 -0.635 RESID 75 (M): H 8.648 8.648 8.022 0.626 RESID 76 (L): N 125.720 125.720 119.476 6.244 RESID 76 (L): HA 4.293 4.293 4.396 -0.103 RESID 76 (L): CA 53.472 53.472 52.123 1.349 RESID 76 (L): CB 43.540 43.540 41.773 1.767 RESID 76 (L): H 7.342 7.342 7.470 -0.128 RESID 77 (P): HA 4.440 4.440 4.506 -0.066 RESID 77 (P): C 175.062 175.062 175.413 -0.351 RESID 77 (P): CA 62.841 62.841 62.828 0.013 RESID 77 (P): CB 31.903 31.903 31.652 0.251 RESID 78 (V): N 123.116 123.116 122.828 0.288 RESID 78 (V): HA 5.093 5.093 4.343 0.750 RESID 78 (V): C 175.776 175.776 174.658 1.118 RESID 78 (V): CA 60.083 60.083 60.974 -0.891 RESID 78 (V): CB 34.245 34.245 35.378 -1.133 RESID 78 (V): H 8.369 8.369 8.267 0.102 RESID 79 (I): N 129.166 129.166 123.574 5.592 RESID 79 (I): HA 4.499 4.499 4.565 -0.066 RESID 79 (I): C 174.295 174.295 175.108 -0.813 RESID 79 (I): CA 60.030 60.030 60.041 -0.011 RESID 79 (I): CB 40.222 40.222 41.366 -1.144 RESID 79 (I): H 9.436 9.436 8.208 1.228 RESID 80 (I): N 128.234 128.234 126.634 1.600 RESID 80 (I): HA 5.253 5.253 4.479 0.774 RESID 80 (I): C 173.449 173.449 174.927 -1.478 RESID 80 (I): CA 56.265 56.265 59.757 -3.491 RESID 80 (I): CB 38.176 38.176 37.660 0.516 RESID 80 (I): H 7.920 7.920 8.200 -0.280 RESID 81 (M): N 124.079 124.079 128.990 -4.911 RESID 81 (M): HA 5.489 5.489 4.754 0.735 RESID 81 (M): C 173.820 173.820 173.768 0.052 RESID 81 (M): CA 52.889 52.889 54.296 -1.407 RESID 81 (M): CB 36.663 36.663 35.206 1.457 RESID 81 (M): H 9.028 9.028 8.434 0.594 RESID 82 (T): N 108.434 108.434 119.032 -10.598 RESID 82 (T): HA 5.134 5.134 4.567 0.567 RESID 82 (T): C 172.550 172.550 172.241 0.309 RESID 82 (T): CA 60.642 60.642 61.066 -0.424 RESID 82 (T): CB 68.843 68.843 70.666 -1.823 RESID 82 (T): H 7.098 7.098 8.190 -1.092 RESID 83 (A): N 128.991 128.991 123.033 5.958 RESID 83 (A): HA 4.678 4.678 4.721 -0.043 RESID 83 (A): C 177.812 177.812 177.260 0.552 RESID 83 (A): CA 52.457 52.457 51.215 1.242 RESID 83 (A): CB 19.396 19.396 20.566 -1.170 RESID 83 (A): H 8.590 8.590 8.239 0.351 RESID 84 (H): N 121.904 121.904 114.364 7.540 RESID 84 (H): HA 4.576 4.576 4.279 0.297 RESID 84 (H): C 175.512 175.512 176.401 -0.889 RESID 84 (H): CA 56.674 56.674 58.079 -1.405 RESID 84 (H): CB 29.589 29.589 29.579 0.010 RESID 84 (H): H 8.865 8.865 8.819 0.046 RESID 85 (S): N 114.679 114.679 115.013 -0.334 RESID 85 (S): HA 4.303 4.303 3.998 0.305 RESID 85 (S): C 174.560 174.560 174.399 0.161 RESID 85 (S): CA 58.970 58.970 58.735 0.235 RESID 85 (S): CB 62.829 62.829 63.190 -0.361 RESID 85 (S): H 8.016 8.016 7.403 0.613 RESID 86 (D): N 122.325 122.325 124.637 -2.312 RESID 86 (D): HA 4.761 4.761 4.307 0.454 RESID 86 (D): C 176.094 176.094 176.933 -0.839 RESID 86 (D): CA 53.627 53.627 55.766 -2.139 RESID 86 (D): CB 40.942 40.942 40.674 0.268 RESID 86 (D): H 8.054 8.054 8.735 -0.681 RESID 87 (L): N 122.041 122.041 119.850 2.191 RESID 87 (L): HA 4.069 4.069 4.027 0.042 RESID 87 (L): C 177.892 177.892 177.508 0.384 RESID 87 (L): CA 57.182 57.182 57.341 -0.159 RESID 87 (L): CB 42.015 42.015 41.858 0.158 RESID 87 (L): H 8.005 8.005 7.591 0.414 RESID 88 (D): N 118.050 118.050 120.304 -2.254 RESID 88 (D): HA 4.370 4.370 4.263 0.107 RESID 88 (D): C 178.103 178.103 178.041 0.062 RESID 88 (D): CA 56.342 56.342 57.417 -1.075 RESID 88 (D): CB 40.280 40.280 39.790 0.490 RESID 88 (D): H 8.243 8.243 8.597 -0.354 RESID 89 (A): N 122.780 122.780 121.579 1.201 RESID 89 (A): HA 4.038 4.038 4.143 -0.105 RESID 89 (A): C 178.526 178.526 178.912 -0.386 RESID 89 (A): CA 54.655 54.655 54.276 0.378 RESID 89 (A): CB 18.809 18.809 18.208 0.601 RESID 89 (A): H 7.890 7.890 7.631 0.259 RESID 90 (A): N 120.040 120.040 120.874 -0.834 RESID 90 (A): HA 3.254 3.254 3.744 -0.490 RESID 90 (A): C 178.976 178.976 179.444 -0.468 RESID 90 (A): CA 55.050 55.050 54.586 0.464 RESID 90 (A): CB 17.725 17.725 17.843 -0.118 RESID 90 (A): H 7.513 7.513 7.842 -0.329 RESID 91 (V): N 116.635 116.635 117.387 -0.752 RESID 91 (V): HA 3.637 3.637 3.848 -0.211 RESID 91 (V): C 178.632 178.632 177.683 0.949 RESID 91 (V): CA 65.971 65.971 65.843 0.128 RESID 91 (V): CB 31.623 31.623 31.782 -0.159 RESID 91 (V): H 7.877 7.877 7.416 0.461 RESID 92 (S): N 115.439 115.439 115.370 0.069 RESID 92 (S): HA 4.215 4.215 4.026 0.189 RESID 92 (S): C 175.961 175.961 176.521 -0.560 RESID 92 (S): CA 61.401 61.401 61.777 -0.376 RESID 92 (S): CB 62.966 62.966 63.129 -0.163 RESID 92 (S): H 7.912 7.912 7.646 0.266 RESID 93 (A): N 122.647 122.647 123.082 -0.435 RESID 93 (A): HA 3.786 3.786 4.000 -0.214 RESID 93 (A): C 179.293 179.293 179.724 -0.431 RESID 93 (A): CA 55.172 55.172 54.886 0.286 RESID 93 (A): CB 17.161 17.161 17.914 -0.753 RESID 93 (A): H 8.199 8.199 8.191 0.008 RESID 94 (Y): N 117.796 117.796 118.453 -0.657 RESID 94 (Y): HA 4.283 4.283 4.117 0.166 RESID 94 (Y): C 179.954 179.954 178.506 1.448 RESID 94 (Y): CA 61.216 61.216 60.481 0.735 RESID 94 (Y): CB 37.716 37.716 37.715 0.001 RESID 94 (Y): H 8.065 8.065 7.394 0.670 RESID 95 (Q): N 120.057 120.057 116.557 3.500 RESID 95 (Q): HA 4.005 4.005 4.071 -0.066 RESID 95 (Q): C 177.680 177.680 178.238 -0.558 RESID 95 (Q): CA 58.471 58.471 58.088 0.383 RESID 95 (Q): CB 28.334 28.334 28.627 -0.293 RESID 95 (Q): H 8.513 8.513 7.608 0.905 RESID 96 (Q): N 115.323 115.323 117.063 -1.740 RESID 96 (Q): HA 4.321 4.321 4.324 -0.003 RESID 96 (Q): C 175.538 175.538 176.331 -0.793 RESID 96 (Q): CA 55.379 55.379 56.404 -1.024 RESID 96 (Q): CB 28.915 28.915 29.995 -1.080 RESID 96 (Q): H 7.774 7.774 7.872 -0.098 RESID 97 (G): N 104.173 104.173 106.142 -1.969 RESID 97 (G): C 175.168 175.168 173.240 1.928 RESID 97 (G): CA 45.491 45.491 44.723 0.768 RESID 97 (G): H 7.576 7.576 7.726 -0.150 RESID 98 (A): N 123.484 123.484 121.240 2.244 RESID 98 (A): HA 4.266 4.266 4.574 -0.308 RESID 98 (A): C 176.067 176.067 176.541 -0.474 RESID 98 (A): CA 53.008 53.008 51.486 1.522 RESID 98 (A): CB 18.556 18.556 20.266 -1.710 RESID 98 (A): H 8.358 8.358 7.620 0.738 RESID 99 (F): N 123.551 123.551 120.675 2.876 RESID 99 (F): HA 4.259 4.259 4.608 -0.349 RESID 99 (F): C 175.432 175.432 175.401 0.031 RESID 99 (F): CA 60.274 60.274 60.149 0.125 RESID 99 (F): CB 40.375 40.375 40.669 -0.293 RESID 99 (F): H 9.477 9.477 8.401 1.076 RESID 100 (D): N 110.678 110.678 113.707 -3.029 RESID 100 (D): HA 4.547 4.547 5.082 -0.535 RESID 100 (D): C 173.053 173.053 173.854 -0.801 RESID 100 (D): CA 52.527 52.527 54.141 -1.614 RESID 100 (D): CB 44.789 44.789 43.493 1.296 RESID 100 (D): H 7.683 7.683 8.100 -0.417 RESID 101 (Y): N 122.174 122.174 121.947 0.227 RESID 101 (Y): HA 5.425 5.425 5.256 0.169 RESID 101 (Y): C 172.550 172.550 174.527 -1.977 RESID 101 (Y): CA 55.865 55.865 56.246 -0.381 RESID 101 (Y): CB 41.760 41.760 39.445 2.315 RESID 101 (Y): H 9.874 9.874 8.561 1.313 RESID 102 (L): N 129.337 129.337 129.930 -0.593 RESID 102 (L): HA 4.677 4.677 4.656 0.021 RESID 102 (L): CA 50.418 50.418 50.723 -0.305 RESID 102 (L): CB 45.066 45.066 43.614 1.452 RESID 102 (L): H 8.974 8.974 7.890 1.084 RESID 103 (P): HA 4.552 4.552 4.451 0.101 RESID 103 (P): C 176.067 176.067 175.714 0.353 RESID 103 (P): CA 61.951 61.951 62.268 -0.317 RESID 103 (P): CB 31.829 31.829 32.454 -0.625 RESID 104 (K): N 118.403 118.403 118.972 -0.569 RESID 104 (K): HA 4.459 4.459 5.035 -0.576 RESID 104 (K): CA 53.204 53.204 52.956 0.248 RESID 104 (K): CB 34.500 34.500 32.376 2.124 RESID 104 (K): H 8.013 8.013 8.251 -0.238 RESID 105 (P): HA 4.258 4.258 4.482 -0.224 RESID 105 (P): C 174.930 174.930 175.530 -0.600 RESID 105 (P): CA 62.213 62.213 63.043 -0.830 RESID 105 (P): CB 34.151 34.151 32.124 2.026 RESID 106 (F): N 116.796 116.796 118.079 -1.283 RESID 106 (F): HA 5.169 5.169 4.740 0.429 RESID 106 (F): C 175.194 175.194 174.223 0.971 RESID 106 (F): CA 53.244 53.244 55.706 -2.462 RESID 106 (F): CB 40.477 40.477 40.800 -0.322 RESID 106 (F): H 7.399 7.399 7.566 -0.167 RESID 107 (D): N 122.212 122.212 122.834 -0.622 RESID 107 (D): HA 4.823 4.823 5.092 -0.269 RESID 107 (D): C 177.812 177.812 177.104 0.708 RESID 107 (D): CA 53.392 53.392 53.593 -0.201 RESID 107 (D): CB 42.455 42.455 41.667 0.788 RESID 107 (D): H 9.047 9.047 8.845 0.202 RESID 108 (I): N 127.963 127.963 121.466 6.497 RESID 108 (I): HA 3.949 3.949 4.058 -0.109 RESID 108 (I): C 176.226 176.226 176.835 -0.609 RESID 108 (I): CA 63.105 63.105 64.607 -1.502 RESID 108 (I): CB 37.665 37.665 37.436 0.229 RESID 108 (I): H 8.898 8.898 8.531 0.367 RESID 109 (D): N 119.804 119.804 121.004 -1.200 RESID 109 (D): HA 4.393 4.393 4.287 0.106 RESID 109 (D): C 179.848 179.848 178.564 1.284 RESID 109 (D): CA 57.483 57.483 58.006 -0.523 RESID 109 (D): CB 39.986 39.986 40.359 -0.373 RESID 109 (D): H 8.098 8.098 8.523 -0.425 RESID 110 (E): N 121.667 121.667 118.841 2.826 RESID 110 (E): HA 4.085 4.085 4.288 -0.203 RESID 110 (E): C 178.976 178.976 178.282 0.694 RESID 110 (E): CA 58.790 58.790 58.050 0.740 RESID 110 (E): CB 29.330 29.330 30.072 -0.742 RESID 110 (E): H 8.059 8.059 8.181 -0.122 RESID 111 (A): N 122.208 122.208 123.474 -1.266 RESID 111 (A): HA 3.758 3.758 4.061 -0.303 RESID 111 (A): C 178.605 178.605 179.478 -0.873 RESID 111 (A): CA 55.320 55.320 55.020 0.300 RESID 111 (A): CB 18.174 18.174 18.406 -0.232 RESID 111 (A): H 7.903 7.903 7.473 0.429 RESID 112 (V): N 116.429 116.429 118.389 -1.960 RESID 112 (V): HA 3.194 3.194 3.552 -0.358 RESID 112 (V): C 177.230 177.230 177.704 -0.474 RESID 112 (V): CA 67.154 67.154 66.958 0.196 RESID 112 (V): CB 31.538 31.538 31.587 -0.049 RESID 112 (V): H 8.032 8.032 8.623 -0.591 RESID 113 (A): N 120.198 120.198 120.371 -0.173 RESID 113 (A): HA 4.159 4.159 4.261 -0.102 RESID 113 (A): C 180.589 180.589 179.151 1.438 RESID 113 (A): CA 54.902 54.902 54.278 0.625 RESID 113 (A): CB 17.980 17.980 18.726 -0.746 RESID 113 (A): H 7.723 7.723 7.764 -0.041 RESID 114 (L): N 120.742 120.742 120.117 0.625 RESID 114 (L): HA 4.102 4.102 4.174 -0.072 RESID 114 (L): C 178.605 178.605 178.253 0.352 RESID 114 (L): CA 58.181 58.181 57.188 0.993 RESID 114 (L): CB 42.032 42.032 42.027 0.005 RESID 114 (L): H 7.928 7.928 7.514 0.414 RESID 115 (V): N 119.478 119.478 119.316 0.162 RESID 115 (V): HA 3.250 3.250 3.509 -0.259 RESID 115 (V): C 177.548 177.548 177.811 -0.263 RESID 115 (V): CA 67.168 67.168 67.399 -0.231 RESID 115 (V): CB 30.760 30.760 31.509 -0.749 RESID 115 (V): H 7.846 7.846 8.147 -0.301 RESID 116 (E): N 117.570 117.570 117.242 0.328 RESID 116 (E): HA 3.809 3.809 4.079 -0.270 RESID 116 (E): C 179.557 179.557 178.474 1.083 RESID 116 (E): CA 59.974 59.974 58.459 1.515 RESID 116 (E): CB 29.084 29.084 29.030 0.054 RESID 116 (E): H 8.462 8.462 8.024 0.438 RESID 117 (R): N 120.263 120.263 119.873 0.390 RESID 117 (R): HA 4.109 4.109 4.097 0.012 RESID 117 (R): C 178.500 178.500 178.382 0.118 RESID 117 (R): CA 59.411 59.411 59.660 -0.249 RESID 117 (R): CB 30.414 30.414 30.199 0.215 RESID 117 (R): H 8.090 8.090 7.559 0.531 RESID 118 (A): N 122.157 122.157 119.738 2.419 RESID 118 (A): HA 3.467 3.467 4.458 -0.991 RESID 118 (A): C 178.632 178.632 179.686 -1.054 RESID 118 (A): CA 54.739 54.739 54.097 0.642 RESID 118 (A): CB 18.280 18.280 18.531 -0.251 RESID 118 (A): H 8.005 8.005 7.263 0.742 RESID 119 (I): N 115.429 115.429 120.157 -4.728 RESID 119 (I): HA 3.706 3.706 3.757 -0.051 RESID 119 (I): C 177.442 177.442 178.741 -1.299 RESID 119 (I): CA 63.910 63.910 64.982 -1.072 RESID 119 (I): CB 37.939 37.939 37.656 0.283 RESID 119 (I): H 7.788 7.788 7.547 0.241 RESID 120 (S): N 114.902 114.902 115.755 -0.853 RESID 120 (S): HA 4.285 4.285 4.144 0.141 RESID 120 (S): C 175.142 175.142 176.432 -1.290 RESID 120 (S): CA 59.871 59.871 62.255 -2.384 RESID 120 (S): CB 63.522 63.522 62.862 0.660 RESID 120 (S): H 7.881 7.881 8.660 -0.779 RESID 121 (H): N 119.927 119.927 120.881 -0.954 RESID 121 (H): HA 4.439 4.439 4.202 0.237 RESID 121 (H): C 174.957 174.957 175.510 -0.553 RESID 121 (H): CA 57.362 57.362 58.464 -1.102 RESID 121 (H): CB 29.496 29.496 29.909 -0.413 RESID 121 (H): H 7.960 7.960 7.797 0.163 RESID 122 (Y): N 118.745 118.745 117.195 1.550 RESID 122 (Y): HA 4.455 4.455 4.761 -0.306 RESID 122 (Y): C 175.353 175.353 174.964 0.389 RESID 122 (Y): CA 58.528 58.528 56.672 1.856 RESID 122 (Y): CB 38.726 38.726 38.017 0.709 RESID 122 (Y): H 7.776 7.776 7.785 -0.009 RESID 123 (Q): N 121.424 121.424 121.448 -0.024 RESID 123 (Q): HA 4.294 4.294 4.137 0.157 RESID 123 (Q): C 174.560 174.560 175.477 -0.917 RESID 123 (Q): CA 55.658 55.658 57.221 -1.562 RESID 123 (Q): CB 29.877 29.877 29.396 0.481 RESID 123 (Q): H 7.904 7.904 8.002 -0.098 N HA C CA CB H RESID 3 (R): -3.391 0.335 1.652 -1.079 1.119 -0.058 RESID 4 (G): 1.344 ----- -1.352 0.746 ----- -0.247 RESID 5 (I): 1.944 0.685 0.171 -1.819 0.882 1.533 RESID 6 (V): 1.142 0.551 -0.312 -2.165 0.806 0.985 RESID 7 (W): -0.717 1.423 0.074 -1.261 2.677 0.424 RESID 8 (V): -3.696 0.585 -0.470 -0.277 2.096 -0.081 RESID 9 (V): -0.927 0.924 -1.641 -3.368 2.257 0.383 RESID 10 (D): -0.425 -0.302 0.602 2.196 0.176 -0.146 RESID 11 (D): 2.997 -0.221 0.546 0.789 -1.148 0.681 RESID 12 (D): 4.077 0.036 1.140 -1.362 -2.992 2.603 RESID 13 (S): 3.546 -0.510 0.104 0.555 -0.829 0.298 RESID 14 (S): 0.637 0.007 0.317 0.402 -0.640 0.528 RESID 15 (I): 3.843 -0.016 -0.068 -0.562 -0.687 -0.414 RESID 16 (R): -4.284 -0.447 -0.740 1.889 0.139 -0.409 RESID 17 (W): -4.917 0.085 0.608 -0.935 -0.308 -0.349 RESID 18 (V): -0.332 0.834 1.407 0.568 1.447 0.575 RESID 19 (L): -0.910 0.094 -1.079 -0.065 1.064 0.673 RESID 20 (E): 1.055 0.049 -0.773 1.542 -0.366 0.471 RESID 21 (R): -2.371 -0.140 2.621 0.382 0.010 -0.504 RESID 22 (A): 0.317 0.025 1.220 0.120 0.209 0.483 RESID 23 (L): -1.201 0.068 -0.422 -0.020 -1.533 0.775 RESID 24 (A): 1.481 0.649 3.732 0.196 -0.588 0.622 RESID 25 (G): 1.925 ----- -0.763 1.033 ----- -0.143 RESID 26 (A): -1.247 -0.094 ----- 0.164 -0.186 -0.326 RESID 27 (G): -0.611 ----- -0.268 0.120 ----- -0.054 RESID 28 (L): -0.648 0.326 -1.354 -0.583 0.635 0.177 RESID 29 (T): -0.400 0.196 -0.223 -0.985 0.592 0.421 RESID 30 (C): 1.365 1.468 -0.119 -1.504 1.269 0.400 RESID 31 (T): 2.013 -0.082 0.253 0.332 -0.405 0.185 RESID 32 (T): 1.984 0.542 0.137 -0.931 -0.262 0.584 RESID 33 (F): -3.049 0.078 -0.362 -1.601 3.151 0.232 RESID 34 (E): 4.639 -0.050 0.216 -0.332 0.596 0.727 RESID 35 (N): -7.931 -0.025 -1.349 1.264 0.198 -0.208 RESID 36 (G): -2.842 ----- -1.380 0.210 ----- 0.461 RESID 37 (N): 1.363 0.044 1.260 0.216 -0.767 0.070 RESID 38 (E): -0.123 0.247 0.515 -0.581 1.200 0.162 RESID 39 (V): -0.704 -0.398 -0.873 -0.520 -0.014 -0.289 RESID 40 (L): -2.846 0.033 1.498 -0.084 0.622 -0.274 RESID 41 (A): -0.950 0.277 2.153 -0.119 -0.160 0.046 RESID 42 (A): 3.021 -0.059 0.540 0.999 1.089 0.545 RESID 43 (L): -1.442 0.607 -2.228 -2.295 0.663 -0.110 RESID 44 (A): -0.162 0.184 -0.522 -0.233 -0.027 -0.740 RESID 45 (S): -2.992 0.291 -1.954 -1.569 1.412 0.258 RESID 46 (K): 3.573 -0.032 -1.376 0.150 -0.456 -0.357 RESID 47 (T): -1.501 -0.168 ----- -0.083 0.722 -0.419 RESID 48 (P): ----- -0.027 -2.661 -0.747 -1.827 ----- RESID 49 (D): -3.584 0.089 0.297 1.093 0.832 0.374 RESID 50 (V): -2.191 -0.026 -1.579 -1.413 0.503 0.057 RESID 51 (L): -0.507 -0.125 -1.417 0.123 0.077 -0.267 RESID 52 (L): 3.921 0.139 -2.202 1.009 3.041 1.176 RESID 53 (S): -0.689 1.100 0.280 -2.841 1.465 1.446 RESID 54 (D): 4.810 0.124 -0.202 1.020 0.995 -0.416 RESID 55 (I): -1.034 -0.461 2.219 6.396 1.889 -0.402 RESID 56 (R): -4.189 -0.121 -1.391 0.640 -2.317 1.415 RESID 57 (M): 11.661 -0.250 ----- 0.668 2.878 -0.266 RESID 58 (P): ----- -0.025 -0.224 -0.716 -0.281 ----- RESID 59 (G): 4.839 ----- -0.623 0.030 ----- 0.165 RESID 60 (M): 6.156 -0.224 -0.610 0.219 0.537 -0.432 RESID 61 (D): 11.403 0.180 1.902 -0.146 0.813 0.684 RESID 62 (G): 0.587 ----- 0.148 1.526 ----- 1.676 RESID 63 (L): -1.880 0.056 1.028 0.079 -1.800 0.224 RESID 64 (A): 4.240 0.057 2.382 -0.011 -0.052 0.660 RESID 65 (L): 1.893 -0.227 -0.767 1.091 -0.864 0.492 RESID 66 (L): 0.628 -0.213 -1.229 1.238 0.036 0.190 RESID 67 (K): -0.315 0.064 0.509 0.486 0.417 -0.568 RESID 68 (Q): -1.991 -0.082 1.111 -0.008 -0.836 0.239 RESID 69 (I): 5.173 -0.289 0.149 1.230 -0.249 1.471 RESID 70 (K): 0.596 -0.243 -0.251 -0.323 -0.872 0.645 RESID 71 (Q): -2.953 -0.158 -1.135 0.718 -0.355 -0.206 RESID 72 (R): -3.010 0.162 0.134 -1.038 2.155 -0.910 RESID 73 (H): 7.041 0.088 ----- -0.054 1.425 1.633 RESID 74 (P): ----- -0.127 1.246 1.353 0.202 ----- RESID 75 (M): -1.574 0.100 -0.339 -1.391 -0.635 0.626 RESID 76 (L): 6.244 -0.103 ----- 1.349 1.767 -0.128 RESID 77 (P): ----- -0.066 -0.351 0.013 0.251 ----- RESID 78 (V): 0.288 0.750 1.118 -0.891 -1.133 0.102 RESID 79 (I): 5.592 -0.066 -0.813 -0.011 -1.144 1.228 RESID 80 (I): 1.600 0.774 -1.478 -3.491 0.516 -0.280 RESID 81 (M): -4.911 0.735 0.052 -1.407 1.457 0.594 RESID 82 (T): -10.598 0.567 0.309 -0.424 -1.823 -1.092 RESID 83 (A): 5.958 -0.043 0.552 1.242 -1.170 0.351 RESID 84 (H): 7.540 0.297 -0.889 -1.405 0.010 0.046 RESID 85 (S): -0.334 0.305 0.161 0.235 -0.361 0.613 RESID 86 (D): -2.312 0.454 -0.839 -2.139 0.268 -0.681 RESID 87 (L): 2.191 0.042 0.384 -0.159 0.158 0.414 RESID 88 (D): -2.254 0.107 0.062 -1.075 0.490 -0.354 RESID 89 (A): 1.201 -0.105 -0.386 0.378 0.601 0.259 RESID 90 (A): -0.834 -0.490 -0.468 0.464 -0.118 -0.329 RESID 91 (V): -0.752 -0.211 0.949 0.128 -0.159 0.461 RESID 92 (S): 0.069 0.189 -0.560 -0.376 -0.163 0.266 RESID 93 (A): -0.435 -0.214 -0.431 0.286 -0.753 0.008 RESID 94 (Y): -0.657 0.166 1.448 0.735 0.001 0.670 RESID 95 (Q): 3.500 -0.066 -0.558 0.383 -0.293 0.905 RESID 96 (Q): -1.740 -0.003 -0.793 -1.024 -1.080 -0.098 RESID 97 (G): -1.969 ----- 1.928 0.768 ----- -0.150 RESID 98 (A): 2.244 -0.308 -0.474 1.522 -1.710 0.738 RESID 99 (F): 2.876 -0.349 0.031 0.125 -0.293 1.076 RESID 100 (D): -3.029 -0.535 -0.801 -1.614 1.296 -0.417 RESID 101 (Y): 0.227 0.169 -1.977 -0.381 2.315 1.313 RESID 102 (L): -0.593 0.021 ----- -0.305 1.452 1.084 RESID 103 (P): ----- 0.101 0.353 -0.317 -0.625 ----- RESID 104 (K): -0.569 -0.576 ----- 0.248 2.124 -0.238 RESID 105 (P): ----- -0.224 -0.600 -0.830 2.026 ----- RESID 106 (F): -1.283 0.429 0.971 -2.462 -0.322 -0.167 RESID 107 (D): -0.622 -0.269 0.708 -0.201 0.788 0.202 RESID 108 (I): 6.497 -0.109 -0.609 -1.502 0.229 0.367 RESID 109 (D): -1.200 0.106 1.284 -0.523 -0.373 -0.425 RESID 110 (E): 2.826 -0.203 0.694 0.740 -0.742 -0.122 RESID 111 (A): -1.266 -0.303 -0.873 0.300 -0.232 0.429 RESID 112 (V): -1.960 -0.358 -0.474 0.196 -0.049 -0.591 RESID 113 (A): -0.173 -0.102 1.438 0.625 -0.746 -0.041 RESID 114 (L): 0.625 -0.072 0.352 0.993 0.005 0.414 RESID 115 (V): 0.162 -0.259 -0.263 -0.231 -0.749 -0.301 RESID 116 (E): 0.328 -0.270 1.083 1.515 0.054 0.438 RESID 117 (R): 0.390 0.012 0.118 -0.249 0.215 0.531 RESID 118 (A): 2.419 -0.991 -1.054 0.642 -0.251 0.742 RESID 119 (I): -4.728 -0.051 -1.299 -1.072 0.283 0.241 RESID 120 (S): -0.853 0.141 -1.290 -2.384 0.660 -0.779 RESID 121 (H): -0.954 0.237 -0.553 -1.102 -0.413 0.163 RESID 122 (Y): 1.550 -0.306 0.389 1.856 0.709 -0.009 RESID 123 (Q): -0.024 0.157 -0.917 -1.562 0.481 -0.098 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 115 Average Difference: -0.356 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 129 Average Difference: -0.066 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 115 Average Difference: 0.059 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 122 Average Difference: 0.107 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 115 Average Difference: -0.203 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 115 Average Difference: -0.237 +/- 0.608 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.689 -0.236 RESID 2 (Q): C 174.930 174.930 173.820 1.110 RESID 2 (Q): CA 55.627 55.627 55.541 0.086 RESID 2 (Q): CB 29.312 29.312 30.131 -0.819 RESID 3 (R): N 121.349 121.349 124.377 -3.028 RESID 3 (R): HA 4.390 4.390 4.433 -0.043 RESID 3 (R): C 175.723 175.723 174.319 1.404 RESID 3 (R): CA 56.041 56.041 56.730 -0.689 RESID 3 (R): CB 31.395 31.395 31.295 0.100 RESID 3 (R): H 8.451 8.451 8.447 0.004 RESID 4 (G): N 107.889 107.889 110.242 -2.353 RESID 4 (G): C 171.122 171.122 172.876 -1.754 RESID 4 (G): CA 45.333 45.333 44.919 0.414 RESID 4 (G): H 8.037 8.037 8.208 -0.171 RESID 5 (I): N 122.674 122.674 121.403 1.271 RESID 5 (I): HA 4.731 4.731 3.961 0.770 RESID 5 (I): C 175.459 175.459 174.796 0.663 RESID 5 (I): CA 60.614 60.614 62.245 -1.631 RESID 5 (I): CB 39.535 39.535 37.281 2.254 RESID 5 (I): H 9.605 9.605 8.266 1.339 RESID 6 (V): N 127.532 127.532 127.773 -0.241 RESID 6 (V): HA 4.892 4.892 4.253 0.639 RESID 6 (V): C 174.110 174.110 174.631 -0.521 RESID 6 (V): CA 59.255 59.255 61.739 -2.484 RESID 6 (V): CB 34.530 34.530 32.138 2.392 RESID 6 (V): H 9.135 9.135 8.355 0.780 RESID 7 (W): N 127.409 127.409 128.333 -0.924 RESID 7 (W): HA 6.447 6.447 4.848 1.599 RESID 7 (W): C 175.089 175.089 174.962 0.127 RESID 7 (W): CA 52.797 52.797 54.304 -1.507 RESID 7 (W): CB 33.255 33.255 29.892 3.363 RESID 7 (W): H 8.544 8.544 8.515 0.029 RESID 8 (V): N 122.270 122.270 125.399 -3.129 RESID 8 (V): HA 5.135 5.135 4.524 0.611 RESID 8 (V): C 173.820 173.820 174.303 -0.483 RESID 8 (V): CA 60.457 60.457 60.592 -0.135 RESID 8 (V): CB 35.893 35.893 33.334 2.559 RESID 8 (V): H 8.643 8.643 8.258 0.385 RESID 9 (V): N 126.806 126.806 127.977 -1.171 RESID 9 (V): HA 5.192 5.192 4.451 0.741 RESID 9 (V): C 172.550 172.550 174.133 -1.583 RESID 9 (V): CA 58.384 58.384 61.081 -2.697 RESID 9 (V): CB 34.135 34.135 32.095 2.040 RESID 9 (V): H 9.113 9.113 8.625 0.488 RESID 10 (D): N 125.011 125.011 124.867 0.144 RESID 10 (D): HA 4.554 4.554 4.836 -0.282 RESID 10 (D): C 174.877 174.877 174.329 0.548 RESID 10 (D): CA 55.066 55.066 53.036 2.030 RESID 10 (D): CB 44.131 44.131 43.526 0.605 RESID 10 (D): H 7.881 7.881 8.061 -0.180 RESID 11 (D): N 124.048 124.048 120.733 3.315 RESID 11 (D): HA 4.613 4.613 4.790 -0.177 RESID 11 (D): C 175.089 175.089 174.454 0.635 RESID 11 (D): CA 55.346 55.346 53.779 1.567 RESID 11 (D): CB 39.583 39.583 40.143 -0.560 RESID 11 (D): H 9.166 9.166 8.548 0.618 RESID 12 (D): N 125.165 125.165 122.700 2.465 RESID 12 (D): HA 4.757 4.757 4.921 -0.164 RESID 12 (D): C 176.993 176.993 176.355 0.638 RESID 12 (D): CA 53.112 53.112 54.152 -1.040 RESID 12 (D): CB 41.072 41.072 44.285 -3.213 RESID 12 (D): H 10.290 10.290 7.750 2.540 RESID 13 (S): N 123.818 123.818 118.921 4.897 RESID 13 (S): HA 3.719 3.719 4.147 -0.428 RESID 13 (S): C 176.146 176.146 175.809 0.337 RESID 13 (S): CA 61.341 61.341 61.642 -0.301 RESID 13 (S): CB 62.638 62.638 63.355 -0.717 RESID 13 (S): H 8.993 8.993 8.845 0.148 RESID 14 (S): N 118.714 118.714 118.114 0.600 RESID 14 (S): HA 4.322 4.322 4.402 -0.080 RESID 14 (S): C 176.411 176.411 175.998 0.413 RESID 14 (S): CA 61.717 61.717 61.506 0.211 RESID 14 (S): CB 62.554 62.554 62.786 -0.232 RESID 14 (S): H 8.499 8.499 8.157 0.342 RESID 15 (I): N 122.822 122.822 123.172 -0.350 RESID 15 (I): HA 3.972 3.972 3.799 0.173 RESID 15 (I): C 177.786 177.786 178.430 -0.644 RESID 15 (I): CA 60.784 60.784 63.219 -2.436 RESID 15 (I): CB 36.016 36.016 36.349 -0.333 RESID 15 (I): H 7.011 7.011 8.351 -1.340 RESID 16 (R): N 116.580 116.580 118.278 -1.698 RESID 16 (R): HA 3.711 3.711 4.170 -0.459 RESID 16 (R): C 177.336 177.336 178.624 -1.288 RESID 16 (R): CA 61.632 61.632 59.563 2.069 RESID 16 (R): CB 30.520 30.520 30.404 0.116 RESID 16 (R): H 7.370 7.370 8.264 -0.893 RESID 17 (W): N 116.893 116.893 121.910 -5.017 RESID 17 (W): HA 4.481 4.481 4.444 0.037 RESID 17 (W): C 178.394 178.394 177.692 0.702 RESID 17 (W): CA 60.482 60.482 60.935 -0.453 RESID 17 (W): CB 29.372 29.372 29.477 -0.105 RESID 17 (W): H 8.020 8.020 7.405 0.615 RESID 18 (V): N 116.799 116.799 117.733 -0.934 RESID 18 (V): HA 3.662 3.662 2.698 0.964 RESID 18 (V): C 179.161 179.161 177.689 1.472 RESID 18 (V): CA 65.858 65.858 65.368 0.490 RESID 18 (V): CB 31.792 31.792 30.254 1.538 RESID 18 (V): H 8.085 8.085 8.606 -0.521 RESID 19 (L): N 119.595 119.595 120.721 -1.126 RESID 19 (L): HA 4.083 4.083 3.808 0.275 RESID 19 (L): C 177.759 177.759 178.629 -0.870 RESID 19 (L): CA 57.971 57.971 57.870 0.101 RESID 19 (L): CB 41.863 41.863 41.514 0.349 RESID 19 (L): H 8.035 8.035 7.337 0.698 RESID 20 (E): N 120.318 120.318 119.049 1.269 RESID 20 (E): HA 4.007 4.007 3.852 0.155 RESID 20 (E): C 178.500 178.500 179.249 -0.749 RESID 20 (E): CA 60.567 60.567 59.243 1.324 RESID 20 (E): CB 29.073 29.073 29.340 -0.267 RESID 20 (E): H 8.417 8.417 7.570 0.847 RESID 21 (R): N 115.981 115.981 117.649 -1.668 RESID 21 (R): HA 3.898 3.898 3.891 0.007 RESID 21 (R): C 179.769 179.769 178.031 1.738 RESID 21 (R): CA 58.491 58.491 58.662 -0.171 RESID 21 (R): CB 29.966 29.966 29.691 0.275 RESID 21 (R): H 7.579 7.579 7.730 -0.151 RESID 22 (A): N 122.267 122.267 121.622 0.645 RESID 22 (A): HA 4.110 4.110 4.100 0.010 RESID 22 (A): C 180.456 180.456 179.263 1.193 RESID 22 (A): CA 54.643 54.643 54.483 0.160 RESID 22 (A): CB 19.225 19.225 19.058 0.167 RESID 22 (A): H 7.933 7.933 7.607 0.326 RESID 23 (L): N 118.139 118.139 119.647 -1.508 RESID 23 (L): HA 4.005 4.005 3.844 0.161 RESID 23 (L): C 178.843 178.843 179.399 -0.556 RESID 23 (L): CA 57.765 57.765 57.880 -0.115 RESID 23 (L): CB 39.919 39.919 41.321 -1.402 RESID 23 (L): H 8.855 8.855 8.338 0.517 RESID 24 (A): N 122.164 122.164 120.120 2.044 RESID 24 (A): HA 4.665 4.665 4.060 0.605 RESID 24 (A): C 183.206 183.206 179.337 3.869 RESID 24 (A): CA 54.812 54.812 54.333 0.479 RESID 24 (A): CB 17.820 17.820 18.482 -0.662 RESID 24 (A): H 8.238 8.238 7.858 0.380 RESID 25 (G): N 106.903 106.903 105.387 1.516 RESID 25 (G): C 174.375 174.375 174.916 -0.541 RESID 25 (G): CA 46.550 46.550 45.511 1.039 RESID 25 (G): H 7.907 7.907 7.292 0.615 RESID 26 (A): N 121.832 121.832 122.292 -0.460 RESID 26 (A): HA 4.505 4.505 4.678 -0.173 RESID 26 (A): CA 51.585 51.585 51.192 0.393 RESID 26 (A): CB 18.799 18.799 19.243 -0.444 RESID 26 (A): H 7.316 7.316 7.692 -0.376 RESID 27 (G): N 106.146 106.146 107.114 -0.968 RESID 27 (G): C 174.057 174.057 174.597 -0.540 RESID 27 (G): CA 45.333 45.333 45.361 -0.028 RESID 27 (G): H 7.868 7.868 7.730 0.138 RESID 28 (L): N 120.273 120.273 121.006 -0.733 RESID 28 (L): HA 4.575 4.575 4.257 0.318 RESID 28 (L): C 175.988 175.988 177.368 -1.380 RESID 28 (L): CA 53.881 53.881 55.058 -1.177 RESID 28 (L): CB 42.540 42.540 42.041 0.499 RESID 28 (L): H 7.659 7.659 7.582 0.077 RESID 29 (T): N 118.173 118.173 119.194 -1.021 RESID 29 (T): HA 4.346 4.346 4.181 0.165 RESID 29 (T): C 173.344 173.344 173.740 -0.396 RESID 29 (T): CA 62.598 62.598 63.421 -0.823 RESID 29 (T): CB 69.423 69.423 68.224 1.199 RESID 29 (T): H 8.562 8.562 8.183 0.379 RESID 30 (C): N 128.450 128.450 127.591 0.859 RESID 30 (C): HA 6.012 6.012 4.573 1.439 RESID 30 (C): C 173.978 173.978 174.133 -0.155 RESID 30 (C): CA 56.424 56.424 58.245 -1.821 RESID 30 (C): CB 29.615 29.615 28.845 0.770 RESID 30 (C): H 9.035 9.035 8.472 0.563 RESID 31 (T): N 126.377 126.377 124.711 1.666 RESID 31 (T): HA 4.442 4.442 4.467 -0.025 RESID 31 (T): C 172.683 172.683 172.758 -0.075 RESID 31 (T): CA 61.956 61.956 61.398 0.558 RESID 31 (T): CB 70.624 70.624 71.993 -1.369 RESID 31 (T): H 8.510 8.510 8.305 0.205 RESID 32 (T): N 115.988 115.988 114.183 1.805 RESID 32 (T): HA 5.454 5.454 4.806 0.648 RESID 32 (T): C 172.259 172.259 172.108 0.151 RESID 32 (T): CA 59.101 59.101 60.761 -1.660 RESID 32 (T): CB 71.173 71.173 71.190 -0.017 RESID 32 (T): H 8.301 8.301 7.746 0.555 RESID 33 (F): N 117.690 117.690 124.032 -6.342 RESID 33 (F): HA 4.723 4.723 4.818 -0.095 RESID 33 (F): C 174.507 174.507 176.307 -1.800 RESID 33 (F): CA 56.504 56.504 58.566 -2.062 RESID 33 (F): CB 43.589 43.589 40.403 3.186 RESID 33 (F): H 8.834 8.834 8.593 0.241 RESID 34 (E): N 118.296 118.296 115.810 2.486 RESID 34 (E): HA 4.451 4.451 4.318 0.133 RESID 34 (E): C 174.957 174.957 174.252 0.705 RESID 34 (E): CA 56.661 56.661 57.011 -0.350 RESID 34 (E): CB 31.792 31.792 31.076 0.716 RESID 34 (E): H 9.096 9.096 8.451 0.645 RESID 35 (N): N 108.486 108.486 114.454 -5.968 RESID 35 (N): HA 4.960 4.960 4.997 -0.037 RESID 35 (N): C 175.353 175.353 176.763 -1.410 RESID 35 (N): CA 52.364 52.364 51.348 1.016 RESID 35 (N): CB 40.932 40.932 40.554 0.378 RESID 35 (N): H 7.286 7.286 7.756 -0.470 RESID 36 (G): N 105.329 105.329 107.877 -2.548 RESID 36 (G): C 174.586 174.586 175.833 -1.247 RESID 36 (G): CA 47.533 47.533 47.372 0.161 RESID 36 (G): H 9.369 9.369 8.874 0.494 RESID 37 (N): N 120.396 120.396 119.447 0.949 RESID 37 (N): HA 4.362 4.362 4.348 0.014 RESID 37 (N): C 178.791 178.791 177.505 1.286 RESID 37 (N): CA 56.843 56.843 56.364 0.479 RESID 37 (N): CB 37.716 37.716 38.185 -0.469 RESID 37 (N): H 8.440 8.440 8.399 0.041 RESID 38 (E): N 119.334 119.334 119.446 -0.112 RESID 38 (E): HA 4.058 4.058 3.910 0.148 RESID 38 (E): C 179.372 179.372 178.823 0.549 RESID 38 (E): CA 58.790 58.790 59.311 -0.521 RESID 38 (E): CB 30.692 30.692 29.671 1.021 RESID 38 (E): H 8.063 8.063 8.089 -0.026 RESID 39 (V): N 119.047 119.047 120.143 -1.096 RESID 39 (V): HA 2.599 2.599 2.732 -0.134 RESID 39 (V): C 176.807 176.807 177.943 -1.136 RESID 39 (V): CA 65.222 65.222 65.528 -0.306 RESID 39 (V): CB 31.078 31.078 31.350 -0.272 RESID 39 (V): H 6.844 6.844 7.281 -0.437 RESID 40 (L): N 118.385 118.385 120.829 -2.444 RESID 40 (L): HA 3.929 3.929 3.902 0.027 RESID 40 (L): C 179.584 179.584 178.067 1.517 RESID 40 (L): CA 57.943 57.943 57.984 -0.041 RESID 40 (L): CB 40.932 40.932 40.279 0.653 RESID 40 (L): H 7.715 7.715 7.930 -0.215 RESID 41 (A): N 120.091 120.091 120.349 -0.258 RESID 41 (A): HA 4.158 4.158 3.877 0.281 RESID 41 (A): C 180.562 180.562 178.704 1.858 RESID 41 (A): CA 54.717 54.717 55.078 -0.361 RESID 41 (A): CB 17.853 17.853 17.830 0.023 RESID 41 (A): H 7.671 7.671 7.676 -0.005 RESID 42 (A): N 122.650 122.650 119.805 2.845 RESID 42 (A): HA 4.221 4.221 4.202 0.019 RESID 42 (A): C 180.166 180.166 179.804 0.362 RESID 42 (A): CA 54.974 54.974 54.187 0.787 RESID 42 (A): CB 19.488 19.488 17.942 1.546 RESID 42 (A): H 7.573 7.573 6.932 0.641 RESID 43 (L): N 119.321 119.321 121.501 -2.180 RESID 43 (L): HA 5.260 5.260 4.682 0.578 RESID 43 (L): C 177.389 177.389 179.842 -2.453 RESID 43 (L): CA 55.446 55.446 57.883 -2.437 RESID 43 (L): CB 42.879 42.879 41.962 0.917 RESID 43 (L): H 8.289 8.289 8.434 -0.145 RESID 44 (A): N 118.995 118.995 120.086 -1.091 RESID 44 (A): HA 4.232 4.232 4.072 0.160 RESID 44 (A): C 178.738 178.738 178.806 -0.068 RESID 44 (A): CA 54.353 54.353 54.517 -0.164 RESID 44 (A): CB 18.674 18.674 18.735 -0.061 RESID 44 (A): H 7.307 7.307 8.316 -1.008 RESID 45 (S): N 108.530 108.530 112.940 -4.410 RESID 45 (S): HA 4.761 4.761 4.450 0.311 RESID 45 (S): C 173.344 173.344 174.668 -1.324 RESID 45 (S): CA 58.682 58.682 60.427 -1.745 RESID 45 (S): CB 65.446 65.446 64.070 1.376 RESID 45 (S): H 7.772 7.772 8.069 -0.297 RESID 46 (K): N 122.965 122.965 119.351 3.614 RESID 46 (K): HA 4.608 4.608 4.657 -0.049 RESID 46 (K): C 172.815 172.815 174.314 -1.499 RESID 46 (K): CA 55.601 55.601 55.484 0.117 RESID 46 (K): CB 36.399 36.399 35.769 0.630 RESID 46 (K): H 8.096 8.096 8.351 -0.255 RESID 47 (T): N 111.524 111.524 114.755 -3.231 RESID 47 (T): HA 4.307 4.307 4.541 -0.234 RESID 47 (T): CA 57.896 57.896 58.587 -0.691 RESID 47 (T): CB 70.570 70.570 69.263 1.307 RESID 47 (T): H 7.708 7.708 8.197 -0.488 RESID 48 (P): HA 3.944 3.944 3.690 0.254 RESID 48 (P): C 173.079 173.079 175.657 -2.578 RESID 48 (P): CA 60.922 60.922 61.933 -1.011 RESID 48 (P): CB 30.353 30.353 32.409 -2.056 RESID 49 (D): N 115.001 115.001 117.619 -2.618 RESID 49 (D): HA 4.460 4.460 4.757 -0.297 RESID 49 (D): C 175.591 175.591 175.759 -0.168 RESID 49 (D): CA 56.504 56.504 54.696 1.808 RESID 49 (D): CB 42.625 42.625 43.852 -1.227 RESID 49 (D): H 8.535 8.535 8.237 0.298 RESID 50 (V): N 111.832 111.832 118.991 -7.159 RESID 50 (V): HA 4.316 4.316 4.375 -0.059 RESID 50 (V): C 171.572 171.572 174.445 -2.873 RESID 50 (V): CA 60.398 60.398 61.308 -0.910 RESID 50 (V): CB 34.650 34.650 32.394 2.256 RESID 50 (V): H 7.194 7.194 7.349 -0.155 RESID 51 (L): N 127.785 127.785 126.446 1.339 RESID 51 (L): HA 5.376 5.376 4.835 0.541 RESID 51 (L): C 173.264 173.264 175.185 -1.921 RESID 51 (L): CA 53.137 53.137 54.510 -1.373 RESID 51 (L): CB 46.680 46.680 44.169 2.511 RESID 51 (L): H 8.049 8.049 8.205 -0.156 RESID 52 (L): N 128.943 128.943 126.195 2.748 RESID 52 (L): HA 5.312 5.312 5.010 0.302 RESID 52 (L): C 174.692 174.692 176.641 -1.949 RESID 52 (L): CA 54.313 54.313 53.370 0.943 RESID 52 (L): CB 43.961 43.961 41.766 2.195 RESID 52 (L): H 9.278 9.278 7.947 1.331 RESID 53 (S): N 116.717 116.717 117.768 -1.051 RESID 53 (S): HA 5.395 5.395 4.271 1.124 RESID 53 (S): C 173.608 173.608 173.254 0.354 RESID 53 (S): CA 56.226 56.226 59.757 -3.530 RESID 53 (S): CB 65.753 65.753 64.442 1.311 RESID 53 (S): H 9.256 9.256 8.259 0.997 RESID 54 (D): N 127.909 127.909 121.698 6.211 RESID 54 (D): HA 5.622 5.622 5.456 0.166 RESID 54 (D): C 175.723 175.723 175.587 0.136 RESID 54 (D): CA 53.268 53.268 52.144 1.124 RESID 54 (D): CB 44.386 44.386 43.647 0.739 RESID 54 (D): H 8.219 8.219 8.618 -0.399 RESID 55 (I): N 117.015 117.015 119.436 -2.421 RESID 55 (I): HA 4.116 4.116 4.507 -0.391 RESID 55 (I): C 176.913 176.913 174.719 2.194 RESID 55 (I): CA 65.290 65.290 59.336 5.954 RESID 55 (I): CB 38.487 38.487 36.844 1.643 RESID 55 (I): H 7.812 7.812 8.095 -0.283 RESID 56 (R): N 117.365 117.365 121.366 -4.001 RESID 56 (R): HA 4.379 4.379 4.463 -0.084 RESID 56 (R): C 172.788 172.788 174.095 -1.307 RESID 56 (R): CA 57.034 57.034 56.236 0.798 RESID 56 (R): CB 27.600 27.600 29.982 -2.382 RESID 56 (R): H 8.991 8.991 7.981 1.010 RESID 57 (M): N 129.539 129.539 117.897 11.642 RESID 57 (M): HA 4.767 4.767 5.045 -0.278 RESID 57 (M): CA 53.641 53.641 52.725 0.916 RESID 57 (M): CB 36.484 36.484 33.683 2.801 RESID 57 (M): H 7.501 7.501 7.694 -0.193 RESID 58 (P): HA 4.379 4.379 4.421 -0.042 RESID 58 (P): C 177.495 177.495 177.610 -0.115 RESID 58 (P): CA 63.104 63.104 63.748 -0.645 RESID 58 (P): CB 31.922 31.922 32.151 -0.229 RESID 59 (G): N 112.312 112.312 107.712 4.600 RESID 59 (G): C 173.793 173.793 174.441 -0.648 RESID 59 (G): CA 46.430 46.430 46.206 0.224 RESID 59 (G): H 8.656 8.656 8.456 0.200 RESID 60 (M): N 124.343 124.343 118.153 6.190 RESID 60 (M): HA 4.344 4.344 4.565 -0.221 RESID 60 (M): C 174.190 174.190 174.857 -0.667 RESID 60 (M): CA 55.871 55.871 55.684 0.186 RESID 60 (M): CB 34.955 34.955 34.335 0.620 RESID 60 (M): H 7.778 7.778 8.246 -0.468 RESID 61 (D): N 124.993 124.993 115.133 9.860 RESID 61 (D): HA 4.870 4.870 4.720 0.150 RESID 61 (D): C 176.966 176.966 175.072 1.894 RESID 61 (D): CA 53.490 53.490 53.711 -0.221 RESID 61 (D): CB 42.347 42.347 41.489 0.858 RESID 61 (D): H 8.378 8.378 7.681 0.697 RESID 62 (G): N 105.163 105.163 105.317 -0.154 RESID 62 (G): C 175.935 175.935 175.650 0.285 RESID 62 (G): CA 46.755 46.755 45.275 1.480 RESID 62 (G): H 10.153 10.153 8.660 1.493 RESID 63 (L): N 120.509 120.509 121.727 -1.218 RESID 63 (L): HA 4.293 4.293 4.343 -0.050 RESID 63 (L): C 179.293 179.293 178.129 1.164 RESID 63 (L): CA 57.148 57.148 56.601 0.547 RESID 63 (L): CB 40.053 40.053 41.988 -1.935 RESID 63 (L): H 8.119 8.119 7.856 0.263 RESID 64 (A): N 126.234 126.234 122.124 4.110 RESID 64 (A): HA 4.112 4.112 4.057 0.055 RESID 64 (A): C 181.223 181.223 178.713 2.510 RESID 64 (A): CA 54.802 54.802 54.766 0.036 RESID 64 (A): CB 18.133 18.133 18.182 -0.049 RESID 64 (A): H 8.303 8.303 7.601 0.702 RESID 65 (L): N 120.067 120.067 118.131 1.936 RESID 65 (L): HA 4.044 4.044 4.255 -0.211 RESID 65 (L): C 177.548 177.548 178.745 -1.197 RESID 65 (L): CA 58.197 58.197 57.162 1.035 RESID 65 (L): CB 41.727 41.727 42.458 -0.731 RESID 65 (L): H 8.398 8.398 7.896 0.502 RESID 66 (L): N 120.890 120.890 121.044 -0.154 RESID 66 (L): HA 3.848 3.848 3.981 -0.133 RESID 66 (L): C 177.230 177.230 178.313 -1.083 RESID 66 (L): CA 58.736 58.736 57.581 1.155 RESID 66 (L): CB 41.803 41.803 41.720 0.083 RESID 66 (L): H 8.203 8.203 7.708 0.495 RESID 67 (K): N 116.919 116.919 118.043 -1.124 RESID 67 (K): HA 4.004 4.004 3.980 0.024 RESID 67 (K): C 179.452 179.452 179.214 0.238 RESID 67 (K): CA 59.733 59.733 59.179 0.554 RESID 67 (K): CB 32.415 32.415 32.054 0.361 RESID 67 (K): H 7.667 7.667 7.903 -0.236 RESID 68 (Q): N 116.851 116.851 118.935 -2.084 RESID 68 (Q): HA 4.046 4.046 4.114 -0.068 RESID 68 (Q): C 179.319 179.319 178.227 1.092 RESID 68 (Q): CA 58.820 58.820 58.926 -0.106 RESID 68 (Q): CB 28.660 28.660 29.503 -0.844 RESID 68 (Q): H 7.677 7.677 7.826 -0.149 RESID 69 (I): N 120.670 120.670 115.398 5.272 RESID 69 (I): HA 3.564 3.564 3.852 -0.288 RESID 69 (I): C 177.786 177.786 177.587 0.199 RESID 69 (I): CA 65.381 65.381 64.222 1.159 RESID 69 (I): CB 37.186 37.186 37.414 -0.229 RESID 69 (I): H 8.918 8.918 7.466 1.452 RESID 70 (K): N 118.002 118.002 117.425 0.577 RESID 70 (K): HA 3.936 3.936 4.194 -0.258 RESID 70 (K): C 177.944 177.944 178.265 -0.321 RESID 70 (K): CA 57.351 57.351 57.564 -0.213 RESID 70 (K): CB 31.440 31.440 32.258 -0.818 RESID 70 (K): H 8.592 8.592 7.897 0.695 RESID 71 (Q): N 114.891 114.891 117.776 -2.885 RESID 71 (Q): HA 4.063 4.063 4.234 -0.171 RESID 71 (Q): C 177.019 177.019 178.265 -1.246 RESID 71 (Q): CA 58.007 58.007 57.069 0.938 RESID 71 (Q): CB 29.168 29.168 29.451 -0.283 RESID 71 (Q): H 7.266 7.266 7.445 -0.179 RESID 72 (R): N 116.364 116.364 118.744 -2.380 RESID 72 (R): HA 4.130 4.130 3.956 0.174 RESID 72 (R): C 175.803 175.803 176.017 -0.214 RESID 72 (R): CA 57.174 57.174 58.201 -1.027 RESID 72 (R): CB 32.638 32.638 30.422 2.216 RESID 72 (R): H 7.254 7.254 8.315 -1.061 RESID 73 (H): N 116.981 116.981 110.704 6.277 RESID 73 (H): HA 4.994 4.994 4.942 0.052 RESID 73 (H): CA 53.252 53.252 53.295 -0.043 RESID 73 (H): CB 31.026 31.026 29.556 1.470 RESID 73 (H): H 8.828 8.828 7.135 1.693 RESID 74 (P): HA 4.435 4.435 4.552 -0.117 RESID 74 (P): C 178.156 178.156 177.339 0.817 RESID 74 (P): CA 65.284 65.284 64.004 1.280 RESID 74 (P): CB 32.130 32.130 31.999 0.131 RESID 75 (M): N 114.676 114.676 116.328 -1.652 RESID 75 (M): HA 4.587 4.587 4.367 0.220 RESID 75 (M): C 176.067 176.067 175.716 0.351 RESID 75 (M): CA 54.304 54.304 56.805 -2.501 RESID 75 (M): CB 31.623 31.623 32.645 -1.022 RESID 75 (M): H 8.648 8.648 7.992 0.656 RESID 76 (L): N 125.720 125.720 118.383 7.337 RESID 76 (L): HA 4.293 4.293 4.335 -0.042 RESID 76 (L): CA 53.472 53.472 52.238 1.234 RESID 76 (L): CB 43.540 43.540 41.407 2.133 RESID 76 (L): H 7.342 7.342 7.271 0.071 RESID 77 (P): HA 4.440 4.440 4.487 -0.047 RESID 77 (P): C 175.062 175.062 175.401 -0.339 RESID 77 (P): CA 62.841 62.841 62.589 0.252 RESID 77 (P): CB 31.903 31.903 32.270 -0.367 RESID 78 (V): N 123.116 123.116 122.886 0.230 RESID 78 (V): HA 5.093 5.093 4.450 0.643 RESID 78 (V): C 175.776 175.776 174.840 0.936 RESID 78 (V): CA 60.083 60.083 61.474 -1.391 RESID 78 (V): CB 34.245 34.245 35.482 -1.237 RESID 78 (V): H 8.369 8.369 8.488 -0.119 RESID 79 (I): N 129.166 129.166 123.477 5.689 RESID 79 (I): HA 4.499 4.499 4.619 -0.120 RESID 79 (I): C 174.295 174.295 175.007 -0.712 RESID 79 (I): CA 60.030 60.030 59.928 0.102 RESID 79 (I): CB 40.222 40.222 41.228 -1.006 RESID 79 (I): H 9.436 9.436 7.933 1.503 RESID 80 (I): N 128.234 128.234 126.314 1.920 RESID 80 (I): HA 5.253 5.253 4.330 0.923 RESID 80 (I): C 173.449 173.449 174.443 -0.994 RESID 80 (I): CA 56.265 56.265 60.142 -3.877 RESID 80 (I): CB 38.176 38.176 37.449 0.727 RESID 80 (I): H 7.920 7.920 8.217 -0.297 RESID 81 (M): N 124.079 124.079 128.798 -4.719 RESID 81 (M): HA 5.489 5.489 4.727 0.762 RESID 81 (M): C 173.820 173.820 173.780 0.040 RESID 81 (M): CA 52.889 52.889 54.742 -1.853 RESID 81 (M): CB 36.663 36.663 34.980 1.683 RESID 81 (M): H 9.028 9.028 8.172 0.856 RESID 82 (T): N 108.434 108.434 119.277 -10.843 RESID 82 (T): HA 5.134 5.134 4.761 0.373 RESID 82 (T): C 172.550 172.550 172.332 0.218 RESID 82 (T): CA 60.642 60.642 60.975 -0.333 RESID 82 (T): CB 68.843 68.843 70.770 -1.927 RESID 82 (T): H 7.098 7.098 8.100 -1.002 RESID 83 (A): N 128.991 128.991 123.717 5.274 RESID 83 (A): HA 4.678 4.678 4.863 -0.185 RESID 83 (A): C 177.812 177.812 177.116 0.696 RESID 83 (A): CA 52.457 52.457 50.386 2.071 RESID 83 (A): CB 19.396 19.396 21.011 -1.615 RESID 83 (A): H 8.590 8.590 8.334 0.256 RESID 84 (H): N 121.904 121.904 115.185 6.719 RESID 84 (H): HA 4.576 4.576 4.238 0.338 RESID 84 (H): C 175.512 175.512 175.676 -0.164 RESID 84 (H): CA 56.674 56.674 58.169 -1.496 RESID 84 (H): CB 29.589 29.589 29.385 0.204 RESID 84 (H): H 8.865 8.865 8.985 -0.120 RESID 85 (S): N 114.679 114.679 116.205 -1.526 RESID 85 (S): HA 4.303 4.303 4.072 0.231 RESID 85 (S): C 174.560 174.560 173.955 0.605 RESID 85 (S): CA 58.970 58.970 59.261 -0.291 RESID 85 (S): CB 62.829 62.829 63.123 -0.294 RESID 85 (S): H 8.016 8.016 7.395 0.621 RESID 86 (D): N 122.325 122.325 121.044 1.281 RESID 86 (D): HA 4.761 4.761 4.322 0.439 RESID 86 (D): C 176.094 176.094 177.011 -0.917 RESID 86 (D): CA 53.627 53.627 55.802 -2.175 RESID 86 (D): CB 40.942 40.942 40.161 0.781 RESID 86 (D): H 8.054 8.054 8.622 -0.568 RESID 87 (L): N 122.041 122.041 119.635 2.406 RESID 87 (L): HA 4.069 4.069 3.972 0.097 RESID 87 (L): C 177.892 177.892 177.559 0.333 RESID 87 (L): CA 57.182 57.182 57.267 -0.085 RESID 87 (L): CB 42.015 42.015 41.818 0.197 RESID 87 (L): H 8.005 8.005 7.467 0.538 RESID 88 (D): N 118.050 118.050 120.301 -2.251 RESID 88 (D): HA 4.370 4.370 4.229 0.141 RESID 88 (D): C 178.103 178.103 177.594 0.509 RESID 88 (D): CA 56.342 56.342 57.625 -1.283 RESID 88 (D): CB 40.280 40.280 39.854 0.426 RESID 88 (D): H 8.243 8.243 8.532 -0.289 RESID 89 (A): N 122.780 122.780 121.021 1.759 RESID 89 (A): HA 4.038 4.038 4.104 -0.066 RESID 89 (A): C 178.526 178.526 178.742 -0.216 RESID 89 (A): CA 54.655 54.655 54.170 0.485 RESID 89 (A): CB 18.809 18.809 18.355 0.454 RESID 89 (A): H 7.890 7.890 7.639 0.251 RESID 90 (A): N 120.040 120.040 120.571 -0.531 RESID 90 (A): HA 3.254 3.254 3.644 -0.390 RESID 90 (A): C 178.976 178.976 178.965 0.011 RESID 90 (A): CA 55.050 55.050 54.520 0.530 RESID 90 (A): CB 17.725 17.725 18.186 -0.462 RESID 90 (A): H 7.513 7.513 7.758 -0.245 RESID 91 (V): N 116.635 116.635 117.646 -1.011 RESID 91 (V): HA 3.637 3.637 3.805 -0.168 RESID 91 (V): C 178.632 178.632 177.573 1.059 RESID 91 (V): CA 65.971 65.971 66.304 -0.333 RESID 91 (V): CB 31.623 31.623 32.100 -0.477 RESID 91 (V): H 7.877 7.877 7.343 0.534 RESID 92 (S): N 115.439 115.439 116.331 -0.892 RESID 92 (S): HA 4.215 4.215 3.994 0.221 RESID 92 (S): C 175.961 175.961 176.677 -0.716 RESID 92 (S): CA 61.401 61.401 61.791 -0.390 RESID 92 (S): CB 62.966 62.966 62.796 0.170 RESID 92 (S): H 7.912 7.912 7.538 0.374 RESID 93 (A): N 122.647 122.647 123.305 -0.658 RESID 93 (A): HA 3.786 3.786 4.080 -0.294 RESID 93 (A): C 179.293 179.293 179.333 -0.040 RESID 93 (A): CA 55.172 55.172 54.679 0.493 RESID 93 (A): CB 17.161 17.161 17.947 -0.786 RESID 93 (A): H 8.199 8.199 8.031 0.168 RESID 94 (Y): N 117.796 117.796 119.315 -1.519 RESID 94 (Y): HA 4.283 4.283 4.129 0.154 RESID 94 (Y): C 179.954 179.954 178.953 1.001 RESID 94 (Y): CA 61.216 61.216 60.493 0.723 RESID 94 (Y): CB 37.716 37.716 37.680 0.036 RESID 94 (Y): H 8.065 8.065 7.485 0.580 RESID 95 (Q): N 120.057 120.057 117.732 2.325 RESID 95 (Q): HA 4.005 4.005 4.131 -0.127 RESID 95 (Q): C 177.680 177.680 177.699 -0.019 RESID 95 (Q): CA 58.471 58.471 58.252 0.219 RESID 95 (Q): CB 28.334 28.334 28.010 0.324 RESID 95 (Q): H 8.513 8.513 7.984 0.529 RESID 96 (Q): N 115.323 115.323 118.605 -3.282 RESID 96 (Q): HA 4.321 4.321 4.247 0.074 RESID 96 (Q): C 175.538 175.538 176.432 -0.894 RESID 96 (Q): CA 55.379 55.379 56.491 -1.112 RESID 96 (Q): CB 28.915 28.915 29.647 -0.732 RESID 96 (Q): H 7.774 7.774 7.700 0.074 RESID 97 (G): N 104.173 104.173 105.524 -1.351 RESID 97 (G): C 175.168 175.168 173.797 1.371 RESID 97 (G): CA 45.491 45.491 44.553 0.938 RESID 97 (G): H 7.576 7.576 7.691 -0.115 RESID 98 (A): N 123.484 123.484 122.464 1.020 RESID 98 (A): HA 4.266 4.266 4.443 -0.177 RESID 98 (A): C 176.067 176.067 176.427 -0.360 RESID 98 (A): CA 53.008 53.008 52.351 0.657 RESID 98 (A): CB 18.556 18.556 19.874 -1.318 RESID 98 (A): H 8.358 8.358 7.877 0.481 RESID 99 (F): N 123.551 123.551 120.560 2.991 RESID 99 (F): HA 4.259 4.259 4.687 -0.428 RESID 99 (F): C 175.432 175.432 175.661 -0.229 RESID 99 (F): CA 60.274 60.274 60.032 0.242 RESID 99 (F): CB 40.375 40.375 40.947 -0.572 RESID 99 (F): H 9.477 9.477 8.380 1.097 RESID 100 (D): N 110.678 110.678 114.527 -3.849 RESID 100 (D): HA 4.547 4.547 5.010 -0.463 RESID 100 (D): C 173.053 173.053 173.694 -0.641 RESID 100 (D): CA 52.527 52.527 53.956 -1.429 RESID 100 (D): CB 44.789 44.789 44.110 0.679 RESID 100 (D): H 7.683 7.683 8.065 -0.382 RESID 101 (Y): N 122.174 122.174 121.484 0.690 RESID 101 (Y): HA 5.425 5.425 5.151 0.274 RESID 101 (Y): C 172.550 172.550 174.725 -2.175 RESID 101 (Y): CA 55.865 55.865 56.601 -0.736 RESID 101 (Y): CB 41.760 41.760 39.625 2.135 RESID 101 (Y): H 9.874 9.874 8.733 1.141 RESID 102 (L): N 129.337 129.337 129.611 -0.274 RESID 102 (L): HA 4.677 4.677 4.692 -0.015 RESID 102 (L): CA 50.418 50.418 50.576 -0.158 RESID 102 (L): CB 45.066 45.066 43.817 1.249 RESID 102 (L): H 8.974 8.974 8.079 0.895 RESID 103 (P): HA 4.552 4.552 4.383 0.169 RESID 103 (P): C 176.067 176.067 175.595 0.472 RESID 103 (P): CA 61.951 61.951 62.309 -0.358 RESID 103 (P): CB 31.829 31.829 32.322 -0.493 RESID 104 (K): N 118.403 118.403 120.911 -2.508 RESID 104 (K): HA 4.459 4.459 5.032 -0.573 RESID 104 (K): CA 53.204 53.204 53.408 -0.204 RESID 104 (K): CB 34.500 34.500 31.772 2.728 RESID 104 (K): H 8.013 8.013 8.129 -0.116 RESID 105 (P): HA 4.258 4.258 4.538 -0.280 RESID 105 (P): C 174.930 174.930 176.112 -1.182 RESID 105 (P): CA 62.213 62.213 63.060 -0.847 RESID 105 (P): CB 34.151 34.151 31.858 2.293 RESID 106 (F): N 116.796 116.796 120.724 -3.928 RESID 106 (F): HA 5.169 5.169 4.807 0.362 RESID 106 (F): C 175.194 175.194 174.882 0.312 RESID 106 (F): CA 53.244 53.244 55.293 -2.049 RESID 106 (F): CB 40.477 40.477 41.010 -0.533 RESID 106 (F): H 7.399 7.399 7.601 -0.202 RESID 107 (D): N 122.212 122.212 122.637 -0.425 RESID 107 (D): HA 4.823 4.823 4.811 0.012 RESID 107 (D): C 177.812 177.812 177.949 -0.137 RESID 107 (D): CA 53.392 53.392 53.377 0.015 RESID 107 (D): CB 42.455 42.455 41.476 0.979 RESID 107 (D): H 9.047 9.047 8.714 0.333 RESID 108 (I): N 127.963 127.963 123.838 4.125 RESID 108 (I): HA 3.949 3.949 3.929 0.020 RESID 108 (I): C 176.226 176.226 177.186 -0.960 RESID 108 (I): CA 63.105 63.105 64.046 -0.941 RESID 108 (I): CB 37.665 37.665 37.252 0.413 RESID 108 (I): H 8.898 8.898 8.372 0.526 RESID 109 (D): N 119.804 119.804 120.677 -0.873 RESID 109 (D): HA 4.393 4.393 4.333 0.060 RESID 109 (D): C 179.848 179.848 178.762 1.086 RESID 109 (D): CA 57.483 57.483 58.180 -0.697 RESID 109 (D): CB 39.986 39.986 40.476 -0.490 RESID 109 (D): H 8.098 8.098 8.549 -0.451 RESID 110 (E): N 121.667 121.667 118.629 3.038 RESID 110 (E): HA 4.085 4.085 4.300 -0.215 RESID 110 (E): C 178.976 178.976 178.144 0.832 RESID 110 (E): CA 58.790 58.790 58.064 0.726 RESID 110 (E): CB 29.330 29.330 29.997 -0.667 RESID 110 (E): H 8.059 8.059 8.026 0.033 RESID 111 (A): N 122.208 122.208 123.162 -0.954 RESID 111 (A): HA 3.758 3.758 4.176 -0.418 RESID 111 (A): C 178.605 178.605 179.388 -0.783 RESID 111 (A): CA 55.320 55.320 54.935 0.385 RESID 111 (A): CB 18.174 18.174 18.597 -0.423 RESID 111 (A): H 7.903 7.903 7.595 0.308 RESID 112 (V): N 116.429 116.429 118.750 -2.321 RESID 112 (V): HA 3.194 3.194 3.567 -0.373 RESID 112 (V): C 177.230 177.230 177.656 -0.426 RESID 112 (V): CA 67.154 67.154 66.999 0.156 RESID 112 (V): CB 31.538 31.538 31.582 -0.044 RESID 112 (V): H 8.032 8.032 8.638 -0.606 RESID 113 (A): N 120.198 120.198 119.730 0.468 RESID 113 (A): HA 4.159 4.159 4.232 -0.073 RESID 113 (A): C 180.589 180.589 178.970 1.619 RESID 113 (A): CA 54.902 54.902 54.081 0.821 RESID 113 (A): CB 17.980 17.980 18.788 -0.808 RESID 113 (A): H 7.723 7.723 7.933 -0.210 RESID 114 (L): N 120.742 120.742 120.158 0.584 RESID 114 (L): HA 4.102 4.102 4.209 -0.107 RESID 114 (L): C 178.605 178.605 178.190 0.415 RESID 114 (L): CA 58.181 58.181 57.255 0.926 RESID 114 (L): CB 42.032 42.032 42.080 -0.048 RESID 114 (L): H 7.928 7.928 7.363 0.565 RESID 115 (V): N 119.478 119.478 118.153 1.325 RESID 115 (V): HA 3.250 3.250 3.435 -0.185 RESID 115 (V): C 177.548 177.548 177.600 -0.052 RESID 115 (V): CA 67.168 67.168 67.212 -0.044 RESID 115 (V): CB 30.760 30.760 31.655 -0.895 RESID 115 (V): H 7.846 7.846 8.405 -0.559 RESID 116 (E): N 117.570 117.570 117.050 0.520 RESID 116 (E): HA 3.809 3.809 4.109 -0.300 RESID 116 (E): C 179.557 179.557 178.210 1.347 RESID 116 (E): CA 59.974 59.974 58.267 1.707 RESID 116 (E): CB 29.084 29.084 28.895 0.189 RESID 116 (E): H 8.462 8.462 7.860 0.602 RESID 117 (R): N 120.263 120.263 120.655 -0.392 RESID 117 (R): HA 4.109 4.109 4.062 0.047 RESID 117 (R): C 178.500 178.500 177.963 0.537 RESID 117 (R): CA 59.411 59.411 59.536 -0.125 RESID 117 (R): CB 30.414 30.414 30.179 0.235 RESID 117 (R): H 8.090 8.090 7.566 0.524 RESID 118 (A): N 122.157 122.157 119.513 2.644 RESID 118 (A): HA 3.467 3.467 4.303 -0.836 RESID 118 (A): C 178.632 178.632 179.510 -0.878 RESID 118 (A): CA 54.739 54.739 54.069 0.670 RESID 118 (A): CB 18.280 18.280 18.682 -0.402 RESID 118 (A): H 8.005 8.005 7.165 0.840 RESID 119 (I): N 115.429 115.429 119.485 -4.056 RESID 119 (I): HA 3.706 3.706 3.785 -0.079 RESID 119 (I): C 177.442 177.442 178.668 -1.226 RESID 119 (I): CA 63.910 63.910 64.688 -0.778 RESID 119 (I): CB 37.939 37.939 37.377 0.562 RESID 119 (I): H 7.788 7.788 7.557 0.231 RESID 120 (S): N 114.902 114.902 115.938 -1.036 RESID 120 (S): HA 4.285 4.285 4.109 0.176 RESID 120 (S): C 175.142 175.142 176.412 -1.270 RESID 120 (S): CA 59.871 59.871 61.737 -1.866 RESID 120 (S): CB 63.522 63.522 62.637 0.885 RESID 120 (S): H 7.881 7.881 8.620 -0.739 RESID 121 (H): N 119.927 119.927 120.783 -0.856 RESID 121 (H): HA 4.439 4.439 4.210 0.229 RESID 121 (H): C 174.957 174.957 175.464 -0.507 RESID 121 (H): CA 57.362 57.362 58.466 -1.104 RESID 121 (H): CB 29.496 29.496 29.911 -0.415 RESID 121 (H): H 7.960 7.960 7.739 0.221 RESID 122 (Y): N 118.745 118.745 117.572 1.173 RESID 122 (Y): HA 4.455 4.455 4.611 -0.156 RESID 122 (Y): C 175.353 175.353 174.840 0.513 RESID 122 (Y): CA 58.528 58.528 57.143 1.385 RESID 122 (Y): CB 38.726 38.726 37.599 1.127 RESID 122 (Y): H 7.776 7.776 7.513 0.263 RESID 123 (Q): N 121.424 121.424 120.897 0.527 RESID 123 (Q): HA 4.294 4.294 4.389 -0.095 RESID 123 (Q): C 174.560 174.560 175.610 -1.050 RESID 123 (Q): CA 55.658 55.658 55.321 0.337 RESID 123 (Q): CB 29.877 29.877 30.052 -0.175 RESID 123 (Q): H 7.904 7.904 7.577 0.327 N HA C CA CB H RESID 3 (R): -3.028 -0.043 1.404 -0.689 0.100 0.004 RESID 4 (G): -2.353 ----- -1.754 0.414 ----- -0.171 RESID 5 (I): 1.271 0.770 0.663 -1.631 2.254 1.339 RESID 6 (V): -0.241 0.639 -0.521 -2.484 2.392 0.780 RESID 7 (W): -0.924 1.599 0.127 -1.507 3.363 0.029 RESID 8 (V): -3.129 0.611 -0.483 -0.135 2.559 0.385 RESID 9 (V): -1.171 0.741 -1.583 -2.697 2.040 0.488 RESID 10 (D): 0.144 -0.282 0.548 2.030 0.605 -0.180 RESID 11 (D): 3.315 -0.177 0.635 1.567 -0.560 0.618 RESID 12 (D): 2.465 -0.164 0.638 -1.040 -3.213 2.540 RESID 13 (S): 4.897 -0.428 0.337 -0.301 -0.717 0.148 RESID 14 (S): 0.600 -0.080 0.413 0.211 -0.232 0.342 RESID 15 (I): -0.350 0.173 -0.644 -2.436 -0.333 -1.340 RESID 16 (R): -1.698 -0.459 -1.288 2.069 0.116 -0.893 RESID 17 (W): -5.017 0.037 0.702 -0.453 -0.105 0.615 RESID 18 (V): -0.934 0.964 1.472 0.490 1.538 -0.521 RESID 19 (L): -1.126 0.275 -0.870 0.101 0.349 0.698 RESID 20 (E): 1.269 0.155 -0.749 1.324 -0.267 0.847 RESID 21 (R): -1.668 0.007 1.738 -0.171 0.275 -0.151 RESID 22 (A): 0.645 0.010 1.193 0.160 0.167 0.326 RESID 23 (L): -1.508 0.161 -0.556 -0.115 -1.402 0.517 RESID 24 (A): 2.044 0.605 3.869 0.479 -0.662 0.380 RESID 25 (G): 1.516 ----- -0.541 1.039 ----- 0.615 RESID 26 (A): -0.460 -0.173 ----- 0.393 -0.444 -0.376 RESID 27 (G): -0.968 ----- -0.540 -0.028 ----- 0.138 RESID 28 (L): -0.733 0.318 -1.380 -1.177 0.499 0.077 RESID 29 (T): -1.021 0.165 -0.396 -0.823 1.199 0.379 RESID 30 (C): 0.859 1.439 -0.155 -1.821 0.770 0.563 RESID 31 (T): 1.666 -0.025 -0.075 0.558 -1.369 0.205 RESID 32 (T): 1.805 0.648 0.151 -1.660 -0.017 0.555 RESID 33 (F): -6.342 -0.095 -1.800 -2.062 3.186 0.241 RESID 34 (E): 2.486 0.133 0.705 -0.350 0.716 0.645 RESID 35 (N): -5.968 -0.037 -1.410 1.016 0.378 -0.470 RESID 36 (G): -2.548 ----- -1.247 0.161 ----- 0.494 RESID 37 (N): 0.949 0.014 1.286 0.479 -0.469 0.041 RESID 38 (E): -0.112 0.148 0.549 -0.521 1.021 -0.026 RESID 39 (V): -1.096 -0.134 -1.136 -0.306 -0.272 -0.437 RESID 40 (L): -2.444 0.027 1.517 -0.041 0.653 -0.215 RESID 41 (A): -0.258 0.281 1.858 -0.361 0.023 -0.005 RESID 42 (A): 2.845 0.019 0.362 0.787 1.546 0.641 RESID 43 (L): -2.180 0.578 -2.453 -2.437 0.917 -0.145 RESID 44 (A): -1.091 0.160 -0.068 -0.164 -0.061 -1.008 RESID 45 (S): -4.410 0.311 -1.324 -1.745 1.376 -0.297 RESID 46 (K): 3.614 -0.049 -1.499 0.117 0.630 -0.255 RESID 47 (T): -3.231 -0.234 ----- -0.691 1.307 -0.488 RESID 48 (P): ----- 0.254 -2.578 -1.011 -2.056 ----- RESID 49 (D): -2.618 -0.297 -0.168 1.808 -1.227 0.298 RESID 50 (V): -7.159 -0.059 -2.873 -0.910 2.256 -0.155 RESID 51 (L): 1.339 0.541 -1.921 -1.373 2.511 -0.156 RESID 52 (L): 2.748 0.302 -1.949 0.943 2.195 1.331 RESID 53 (S): -1.051 1.124 0.354 -3.530 1.311 0.997 RESID 54 (D): 6.211 0.166 0.136 1.124 0.739 -0.399 RESID 55 (I): -2.421 -0.391 2.194 5.954 1.643 -0.283 RESID 56 (R): -4.001 -0.084 -1.307 0.798 -2.382 1.010 RESID 57 (M): 11.642 -0.278 ----- 0.916 2.801 -0.193 RESID 58 (P): ----- -0.042 -0.115 -0.645 -0.229 ----- RESID 59 (G): 4.600 ----- -0.648 0.224 ----- 0.200 RESID 60 (M): 6.190 -0.221 -0.667 0.186 0.620 -0.468 RESID 61 (D): 9.860 0.150 1.894 -0.221 0.858 0.697 RESID 62 (G): -0.154 ----- 0.285 1.480 ----- 1.493 RESID 63 (L): -1.218 -0.050 1.164 0.547 -1.935 0.263 RESID 64 (A): 4.110 0.055 2.510 0.036 -0.049 0.702 RESID 65 (L): 1.936 -0.211 -1.197 1.035 -0.731 0.502 RESID 66 (L): -0.154 -0.133 -1.083 1.155 0.083 0.495 RESID 67 (K): -1.124 0.024 0.238 0.554 0.361 -0.236 RESID 68 (Q): -2.084 -0.068 1.092 -0.106 -0.844 -0.149 RESID 69 (I): 5.272 -0.288 0.199 1.159 -0.229 1.452 RESID 70 (K): 0.577 -0.258 -0.321 -0.213 -0.818 0.695 RESID 71 (Q): -2.885 -0.171 -1.246 0.938 -0.283 -0.179 RESID 72 (R): -2.380 0.174 -0.214 -1.027 2.216 -1.061 RESID 73 (H): 6.277 0.052 ----- -0.043 1.470 1.693 RESID 74 (P): ----- -0.117 0.817 1.280 0.131 ----- RESID 75 (M): -1.652 0.220 0.351 -2.501 -1.022 0.656 RESID 76 (L): 7.337 -0.042 ----- 1.234 2.133 0.071 RESID 77 (P): ----- -0.047 -0.339 0.252 -0.367 ----- RESID 78 (V): 0.230 0.643 0.936 -1.391 -1.237 -0.119 RESID 79 (I): 5.689 -0.120 -0.712 0.102 -1.006 1.503 RESID 80 (I): 1.920 0.923 -0.994 -3.877 0.727 -0.297 RESID 81 (M): -4.719 0.762 0.040 -1.853 1.683 0.856 RESID 82 (T): -10.843 0.373 0.218 -0.333 -1.927 -1.002 RESID 83 (A): 5.274 -0.185 0.696 2.071 -1.615 0.256 RESID 84 (H): 6.719 0.338 -0.164 -1.496 0.204 -0.120 RESID 85 (S): -1.526 0.231 0.605 -0.291 -0.294 0.621 RESID 86 (D): 1.281 0.439 -0.917 -2.175 0.781 -0.568 RESID 87 (L): 2.406 0.097 0.333 -0.085 0.197 0.538 RESID 88 (D): -2.251 0.141 0.509 -1.283 0.426 -0.289 RESID 89 (A): 1.759 -0.066 -0.216 0.485 0.454 0.251 RESID 90 (A): -0.531 -0.390 0.011 0.530 -0.462 -0.245 RESID 91 (V): -1.011 -0.168 1.059 -0.333 -0.477 0.534 RESID 92 (S): -0.892 0.221 -0.716 -0.390 0.170 0.374 RESID 93 (A): -0.658 -0.294 -0.040 0.493 -0.786 0.168 RESID 94 (Y): -1.519 0.154 1.001 0.723 0.036 0.580 RESID 95 (Q): 2.325 -0.127 -0.019 0.219 0.324 0.529 RESID 96 (Q): -3.282 0.074 -0.894 -1.112 -0.732 0.074 RESID 97 (G): -1.351 ----- 1.371 0.938 ----- -0.115 RESID 98 (A): 1.020 -0.177 -0.360 0.657 -1.318 0.481 RESID 99 (F): 2.991 -0.428 -0.229 0.242 -0.572 1.097 RESID 100 (D): -3.849 -0.463 -0.641 -1.429 0.679 -0.382 RESID 101 (Y): 0.690 0.274 -2.175 -0.736 2.135 1.141 RESID 102 (L): -0.274 -0.015 ----- -0.158 1.249 0.895 RESID 103 (P): ----- 0.169 0.472 -0.358 -0.493 ----- RESID 104 (K): -2.508 -0.573 ----- -0.204 2.728 -0.116 RESID 105 (P): ----- -0.280 -1.182 -0.847 2.293 ----- RESID 106 (F): -3.928 0.362 0.312 -2.049 -0.533 -0.202 RESID 107 (D): -0.425 0.012 -0.137 0.015 0.979 0.333 RESID 108 (I): 4.125 0.020 -0.960 -0.941 0.413 0.526 RESID 109 (D): -0.873 0.060 1.086 -0.697 -0.490 -0.451 RESID 110 (E): 3.038 -0.215 0.832 0.726 -0.667 0.033 RESID 111 (A): -0.954 -0.418 -0.783 0.385 -0.423 0.308 RESID 112 (V): -2.321 -0.373 -0.426 0.156 -0.044 -0.606 RESID 113 (A): 0.468 -0.073 1.619 0.821 -0.808 -0.210 RESID 114 (L): 0.584 -0.107 0.415 0.926 -0.048 0.565 RESID 115 (V): 1.325 -0.185 -0.052 -0.044 -0.895 -0.559 RESID 116 (E): 0.520 -0.300 1.347 1.707 0.189 0.602 RESID 117 (R): -0.392 0.047 0.537 -0.125 0.235 0.524 RESID 118 (A): 2.644 -0.836 -0.878 0.670 -0.402 0.840 RESID 119 (I): -4.056 -0.079 -1.226 -0.778 0.562 0.231 RESID 120 (S): -1.036 0.176 -1.270 -1.866 0.885 -0.739 RESID 121 (H): -0.856 0.229 -0.507 -1.104 -0.415 0.221 RESID 122 (Y): 1.173 -0.156 0.513 1.385 1.127 0.263 RESID 123 (Q): 0.527 -0.095 -1.050 0.337 -0.175 0.327 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 115 Average Difference: -0.106 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 129 Average Difference: -0.080 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 115 Average Difference: 0.080 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 122 Average Difference: 0.137 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 115 Average Difference: -0.268 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 115 Average Difference: -0.223 +/- 0.614 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.565 -0.112 RESID 2 (Q): C 174.930 174.930 174.355 0.575 RESID 2 (Q): CA 55.627 55.627 56.379 -0.752 RESID 2 (Q): CB 29.312 29.312 30.001 -0.689 RESID 3 (R): N 121.349 121.349 123.733 -2.384 RESID 3 (R): HA 4.390 4.390 4.579 -0.189 RESID 3 (R): C 175.723 175.723 173.752 1.971 RESID 3 (R): CA 56.041 56.041 56.225 -0.184 RESID 3 (R): CB 31.395 31.395 32.066 -0.671 RESID 3 (R): H 8.451 8.451 8.260 0.191 RESID 4 (G): N 107.889 107.889 107.793 0.096 RESID 4 (G): C 171.122 171.122 172.757 -1.635 RESID 4 (G): CA 45.333 45.333 44.742 0.591 RESID 4 (G): H 8.037 8.037 8.281 -0.244 RESID 5 (I): N 122.674 122.674 121.520 1.154 RESID 5 (I): HA 4.731 4.731 3.949 0.782 RESID 5 (I): C 175.459 175.459 174.866 0.593 RESID 5 (I): CA 60.614 60.614 62.649 -2.035 RESID 5 (I): CB 39.535 39.535 37.931 1.604 RESID 5 (I): H 9.605 9.605 8.201 1.404 RESID 6 (V): N 127.532 127.532 127.810 -0.278 RESID 6 (V): HA 4.892 4.892 4.331 0.561 RESID 6 (V): C 174.110 174.110 174.543 -0.433 RESID 6 (V): CA 59.255 59.255 61.277 -2.022 RESID 6 (V): CB 34.530 34.530 32.453 2.077 RESID 6 (V): H 9.135 9.135 8.367 0.768 RESID 7 (W): N 127.409 127.409 128.359 -0.950 RESID 7 (W): HA 6.447 6.447 4.836 1.611 RESID 7 (W): C 175.089 175.089 175.023 0.066 RESID 7 (W): CA 52.797 52.797 54.477 -1.679 RESID 7 (W): CB 33.255 33.255 29.910 3.345 RESID 7 (W): H 8.544 8.544 8.626 -0.082 RESID 8 (V): N 122.270 122.270 126.218 -3.948 RESID 8 (V): HA 5.135 5.135 4.342 0.793 RESID 8 (V): C 173.820 173.820 174.289 -0.469 RESID 8 (V): CA 60.457 60.457 61.225 -0.768 RESID 8 (V): CB 35.893 35.893 33.771 2.122 RESID 8 (V): H 8.643 8.643 8.479 0.164 RESID 9 (V): N 126.806 126.806 128.852 -2.046 RESID 9 (V): HA 5.192 5.192 4.436 0.756 RESID 9 (V): C 172.550 172.550 173.999 -1.449 RESID 9 (V): CA 58.384 58.384 60.125 -1.741 RESID 9 (V): CB 34.135 34.135 32.011 2.124 RESID 9 (V): H 9.113 9.113 8.446 0.667 RESID 10 (D): N 125.011 125.011 126.690 -1.679 RESID 10 (D): HA 4.554 4.554 4.767 -0.213 RESID 10 (D): C 174.877 174.877 173.999 0.878 RESID 10 (D): CA 55.066 55.066 53.156 1.910 RESID 10 (D): CB 44.131 44.131 43.556 0.575 RESID 10 (D): H 7.881 7.881 7.976 -0.095 RESID 11 (D): N 124.048 124.048 120.726 3.322 RESID 11 (D): HA 4.613 4.613 4.799 -0.186 RESID 11 (D): C 175.089 175.089 174.493 0.596 RESID 11 (D): CA 55.346 55.346 53.917 1.429 RESID 11 (D): CB 39.583 39.583 40.909 -1.326 RESID 11 (D): H 9.166 9.166 8.533 0.633 RESID 12 (D): N 125.165 125.165 122.554 2.611 RESID 12 (D): HA 4.757 4.757 4.679 0.078 RESID 12 (D): C 176.993 176.993 175.821 1.172 RESID 12 (D): CA 53.112 53.112 54.520 -1.407 RESID 12 (D): CB 41.072 41.072 43.759 -2.687 RESID 12 (D): H 10.290 10.290 7.808 2.482 RESID 13 (S): N 123.818 123.818 119.412 4.406 RESID 13 (S): HA 3.719 3.719 4.167 -0.448 RESID 13 (S): C 176.146 176.146 176.053 0.093 RESID 13 (S): CA 61.341 61.341 61.063 0.278 RESID 13 (S): CB 62.638 62.638 63.422 -0.784 RESID 13 (S): H 8.993 8.993 8.822 0.171 RESID 14 (S): N 118.714 118.714 117.721 0.993 RESID 14 (S): HA 4.322 4.322 4.304 0.018 RESID 14 (S): C 176.411 176.411 176.077 0.334 RESID 14 (S): CA 61.717 61.717 61.960 -0.243 RESID 14 (S): CB 62.554 62.554 63.064 -0.510 RESID 14 (S): H 8.499 8.499 7.709 0.790 RESID 15 (I): N 122.822 122.822 119.755 3.067 RESID 15 (I): HA 3.972 3.972 3.839 0.133 RESID 15 (I): C 177.786 177.786 177.765 0.021 RESID 15 (I): CA 60.784 60.784 62.799 -2.015 RESID 15 (I): CB 36.016 36.016 36.251 -0.235 RESID 15 (I): H 7.011 7.011 8.337 -1.326 RESID 16 (R): N 116.580 116.580 118.877 -2.297 RESID 16 (R): HA 3.711 3.711 4.277 -0.566 RESID 16 (R): C 177.336 177.336 178.594 -1.258 RESID 16 (R): CA 61.632 61.632 58.436 3.196 RESID 16 (R): CB 30.520 30.520 30.023 0.496 RESID 16 (R): H 7.370 7.370 8.599 -1.229 RESID 17 (W): N 116.893 116.893 122.472 -5.579 RESID 17 (W): HA 4.481 4.481 4.542 -0.061 RESID 17 (W): C 178.394 178.394 177.355 1.039 RESID 17 (W): CA 60.482 60.482 61.236 -0.754 RESID 17 (W): CB 29.372 29.372 29.540 -0.168 RESID 17 (W): H 8.020 8.020 7.643 0.377 RESID 18 (V): N 116.799 116.799 117.750 -0.951 RESID 18 (V): HA 3.662 3.662 2.694 0.968 RESID 18 (V): C 179.161 179.161 177.741 1.420 RESID 18 (V): CA 65.858 65.858 66.147 -0.289 RESID 18 (V): CB 31.792 31.792 30.946 0.846 RESID 18 (V): H 8.085 8.085 7.775 0.310 RESID 19 (L): N 119.595 119.595 119.480 0.115 RESID 19 (L): HA 4.083 4.083 3.882 0.201 RESID 19 (L): C 177.759 177.759 178.752 -0.993 RESID 19 (L): CA 57.971 57.971 58.165 -0.194 RESID 19 (L): CB 41.863 41.863 40.894 0.969 RESID 19 (L): H 8.035 8.035 7.377 0.658 RESID 20 (E): N 120.318 120.318 118.233 2.085 RESID 20 (E): HA 4.007 4.007 3.945 0.062 RESID 20 (E): C 178.500 178.500 179.315 -0.815 RESID 20 (E): CA 60.567 60.567 58.774 1.793 RESID 20 (E): CB 29.073 29.073 29.379 -0.306 RESID 20 (E): H 8.417 8.417 7.594 0.823 RESID 21 (R): N 115.981 115.981 118.241 -2.260 RESID 21 (R): HA 3.898 3.898 3.938 -0.040 RESID 21 (R): C 179.769 179.769 177.539 2.230 RESID 21 (R): CA 58.491 58.491 58.264 0.228 RESID 21 (R): CB 29.966 29.966 29.627 0.339 RESID 21 (R): H 7.579 7.579 8.015 -0.436 RESID 22 (A): N 122.267 122.267 121.643 0.624 RESID 22 (A): HA 4.110 4.110 4.089 0.021 RESID 22 (A): C 180.456 180.456 179.286 1.170 RESID 22 (A): CA 54.643 54.643 54.385 0.258 RESID 22 (A): CB 19.225 19.225 18.997 0.228 RESID 22 (A): H 7.933 7.933 7.175 0.758 RESID 23 (L): N 118.139 118.139 119.467 -1.328 RESID 23 (L): HA 4.005 4.005 3.872 0.133 RESID 23 (L): C 178.843 178.843 179.728 -0.885 RESID 23 (L): CA 57.765 57.765 57.855 -0.090 RESID 23 (L): CB 39.919 39.919 41.181 -1.262 RESID 23 (L): H 8.855 8.855 7.752 1.103 RESID 24 (A): N 122.164 122.164 119.978 2.186 RESID 24 (A): HA 4.665 4.665 4.075 0.590 RESID 24 (A): C 183.206 183.206 179.005 4.201 RESID 24 (A): CA 54.812 54.812 54.233 0.579 RESID 24 (A): CB 17.820 17.820 18.430 -0.610 RESID 24 (A): H 8.238 8.238 7.831 0.407 RESID 25 (G): N 106.903 106.903 104.714 2.189 RESID 25 (G): C 174.375 174.375 174.607 -0.232 RESID 25 (G): CA 46.550 46.550 45.422 1.128 RESID 25 (G): H 7.907 7.907 7.434 0.473 RESID 26 (A): N 121.832 121.832 121.906 -0.074 RESID 26 (A): HA 4.505 4.505 4.622 -0.117 RESID 26 (A): CA 51.585 51.585 51.490 0.095 RESID 26 (A): CB 18.799 18.799 19.596 -0.797 RESID 26 (A): H 7.316 7.316 7.716 -0.400 RESID 27 (G): N 106.146 106.146 107.233 -1.087 RESID 27 (G): C 174.057 174.057 174.133 -0.076 RESID 27 (G): CA 45.333 45.333 45.321 0.012 RESID 27 (G): H 7.868 7.868 7.904 -0.036 RESID 28 (L): N 120.273 120.273 121.030 -0.757 RESID 28 (L): HA 4.575 4.575 4.147 0.428 RESID 28 (L): C 175.988 175.988 177.137 -1.149 RESID 28 (L): CA 53.881 53.881 54.876 -0.995 RESID 28 (L): CB 42.540 42.540 41.961 0.579 RESID 28 (L): H 7.659 7.659 7.549 0.110 RESID 29 (T): N 118.173 118.173 119.428 -1.255 RESID 29 (T): HA 4.346 4.346 4.167 0.179 RESID 29 (T): C 173.344 173.344 173.697 -0.353 RESID 29 (T): CA 62.598 62.598 63.547 -0.949 RESID 29 (T): CB 69.423 69.423 68.117 1.306 RESID 29 (T): H 8.562 8.562 8.343 0.219 RESID 30 (C): N 128.450 128.450 127.975 0.475 RESID 30 (C): HA 6.012 6.012 4.528 1.484 RESID 30 (C): C 173.978 173.978 174.258 -0.280 RESID 30 (C): CA 56.424 56.424 58.312 -1.888 RESID 30 (C): CB 29.615 29.615 28.507 1.108 RESID 30 (C): H 9.035 9.035 8.372 0.663 RESID 31 (T): N 126.377 126.377 124.688 1.689 RESID 31 (T): HA 4.442 4.442 4.538 -0.096 RESID 31 (T): C 172.683 172.683 172.635 0.048 RESID 31 (T): CA 61.956 61.956 61.520 0.436 RESID 31 (T): CB 70.624 70.624 71.769 -1.145 RESID 31 (T): H 8.510 8.510 8.401 0.109 RESID 32 (T): N 115.988 115.988 113.360 2.628 RESID 32 (T): HA 5.454 5.454 4.928 0.526 RESID 32 (T): C 172.259 172.259 171.796 0.463 RESID 32 (T): CA 59.101 59.101 60.525 -1.424 RESID 32 (T): CB 71.173 71.173 71.329 -0.156 RESID 32 (T): H 8.301 8.301 7.825 0.476 RESID 33 (F): N 117.690 117.690 120.695 -3.005 RESID 33 (F): HA 4.723 4.723 4.591 0.132 RESID 33 (F): C 174.507 174.507 175.225 -0.718 RESID 33 (F): CA 56.504 56.504 58.299 -1.795 RESID 33 (F): CB 43.589 43.589 40.208 3.381 RESID 33 (F): H 8.834 8.834 8.573 0.261 RESID 34 (E): N 118.296 118.296 115.635 2.661 RESID 34 (E): HA 4.451 4.451 4.363 0.088 RESID 34 (E): C 174.957 174.957 173.853 1.104 RESID 34 (E): CA 56.661 56.661 57.095 -0.434 RESID 34 (E): CB 31.792 31.792 31.599 0.193 RESID 34 (E): H 9.096 9.096 8.539 0.557 RESID 35 (N): N 108.486 108.486 113.876 -5.390 RESID 35 (N): HA 4.960 4.960 5.041 -0.081 RESID 35 (N): C 175.353 175.353 176.558 -1.205 RESID 35 (N): CA 52.364 52.364 51.678 0.686 RESID 35 (N): CB 40.932 40.932 41.374 -0.442 RESID 35 (N): H 7.286 7.286 7.801 -0.515 RESID 36 (G): N 105.329 105.329 107.820 -2.491 RESID 36 (G): C 174.586 174.586 175.683 -1.097 RESID 36 (G): CA 47.533 47.533 47.296 0.237 RESID 36 (G): H 9.369 9.369 8.995 0.374 RESID 37 (N): N 120.396 120.396 118.410 1.986 RESID 37 (N): HA 4.362 4.362 4.303 0.059 RESID 37 (N): C 178.791 178.791 177.487 1.304 RESID 37 (N): CA 56.843 56.843 55.928 0.914 RESID 37 (N): CB 37.716 37.716 37.984 -0.269 RESID 37 (N): H 8.440 8.440 8.352 0.088 RESID 38 (E): N 119.334 119.334 119.139 0.195 RESID 38 (E): HA 4.058 4.058 3.912 0.146 RESID 38 (E): C 179.372 179.372 178.792 0.580 RESID 38 (E): CA 58.790 58.790 58.914 -0.124 RESID 38 (E): CB 30.692 30.692 29.428 1.264 RESID 38 (E): H 8.063 8.063 7.727 0.336 RESID 39 (V): N 119.047 119.047 120.165 -1.118 RESID 39 (V): HA 2.599 2.599 3.003 -0.404 RESID 39 (V): C 176.807 176.807 178.065 -1.258 RESID 39 (V): CA 65.222 65.222 65.638 -0.416 RESID 39 (V): CB 31.078 31.078 31.165 -0.087 RESID 39 (V): H 6.844 6.844 7.272 -0.428 RESID 40 (L): N 118.385 118.385 121.158 -2.773 RESID 40 (L): HA 3.929 3.929 3.878 0.051 RESID 40 (L): C 179.584 179.584 178.080 1.504 RESID 40 (L): CA 57.943 57.943 58.016 -0.073 RESID 40 (L): CB 40.932 40.932 40.319 0.613 RESID 40 (L): H 7.715 7.715 8.005 -0.290 RESID 41 (A): N 120.091 120.091 120.532 -0.441 RESID 41 (A): HA 4.158 4.158 3.898 0.260 RESID 41 (A): C 180.562 180.562 179.247 1.315 RESID 41 (A): CA 54.717 54.717 55.074 -0.357 RESID 41 (A): CB 17.853 17.853 17.804 0.049 RESID 41 (A): H 7.671 7.671 7.670 0.001 RESID 42 (A): N 122.650 122.650 120.490 2.160 RESID 42 (A): HA 4.221 4.221 4.231 -0.010 RESID 42 (A): C 180.166 180.166 179.685 0.481 RESID 42 (A): CA 54.974 54.974 54.174 0.800 RESID 42 (A): CB 19.488 19.488 18.013 1.475 RESID 42 (A): H 7.573 7.573 6.989 0.584 RESID 43 (L): N 119.321 119.321 119.582 -0.261 RESID 43 (L): HA 5.260 5.260 4.681 0.579 RESID 43 (L): C 177.389 177.389 178.604 -1.215 RESID 43 (L): CA 55.446 55.446 57.798 -2.352 RESID 43 (L): CB 42.879 42.879 42.140 0.739 RESID 43 (L): H 8.289 8.289 8.304 -0.015 RESID 44 (A): N 118.995 118.995 118.700 0.295 RESID 44 (A): HA 4.232 4.232 4.134 0.098 RESID 44 (A): C 178.738 178.738 178.763 -0.025 RESID 44 (A): CA 54.353 54.353 54.116 0.237 RESID 44 (A): CB 18.674 18.674 19.152 -0.478 RESID 44 (A): H 7.307 7.307 7.985 -0.678 RESID 45 (S): N 108.530 108.530 112.844 -4.314 RESID 45 (S): HA 4.761 4.761 4.391 0.370 RESID 45 (S): C 173.344 173.344 175.279 -1.935 RESID 45 (S): CA 58.682 58.682 60.229 -1.547 RESID 45 (S): CB 65.446 65.446 63.923 1.523 RESID 45 (S): H 7.772 7.772 7.880 -0.108 RESID 46 (K): N 122.965 122.965 117.082 5.883 RESID 46 (K): HA 4.608 4.608 4.701 -0.093 RESID 46 (K): C 172.815 172.815 174.206 -1.391 RESID 46 (K): CA 55.601 55.601 55.162 0.439 RESID 46 (K): CB 36.399 36.399 36.607 -0.208 RESID 46 (K): H 8.096 8.096 8.567 -0.471 RESID 47 (T): N 111.524 111.524 112.860 -1.336 RESID 47 (T): HA 4.307 4.307 4.555 -0.248 RESID 47 (T): CA 57.896 57.896 57.951 -0.055 RESID 47 (T): CB 70.570 70.570 69.738 0.832 RESID 47 (T): H 7.708 7.708 8.131 -0.423 RESID 48 (P): HA 3.944 3.944 3.841 0.103 RESID 48 (P): C 173.079 173.079 175.812 -2.733 RESID 48 (P): CA 60.922 60.922 62.008 -1.086 RESID 48 (P): CB 30.353 30.353 32.400 -2.046 RESID 49 (D): N 115.001 115.001 118.651 -3.650 RESID 49 (D): HA 4.460 4.460 4.638 -0.178 RESID 49 (D): C 175.591 175.591 176.066 -0.475 RESID 49 (D): CA 56.504 56.504 55.606 0.898 RESID 49 (D): CB 42.625 42.625 43.220 -0.595 RESID 49 (D): H 8.535 8.535 8.078 0.457 RESID 50 (V): N 111.832 111.832 118.289 -6.457 RESID 50 (V): HA 4.316 4.316 4.343 -0.027 RESID 50 (V): C 171.572 171.572 174.341 -2.769 RESID 50 (V): CA 60.398 60.398 61.328 -0.930 RESID 50 (V): CB 34.650 34.650 32.311 2.339 RESID 50 (V): H 7.194 7.194 7.327 -0.133 RESID 51 (L): N 127.785 127.785 126.296 1.489 RESID 51 (L): HA 5.376 5.376 4.923 0.453 RESID 51 (L): C 173.264 173.264 175.267 -2.003 RESID 51 (L): CA 53.137 53.137 54.278 -1.141 RESID 51 (L): CB 46.680 46.680 44.462 2.218 RESID 51 (L): H 8.049 8.049 8.179 -0.130 RESID 52 (L): N 128.943 128.943 125.630 3.313 RESID 52 (L): HA 5.312 5.312 5.150 0.162 RESID 52 (L): C 174.692 174.692 176.677 -1.985 RESID 52 (L): CA 54.313 54.313 53.232 1.081 RESID 52 (L): CB 43.961 43.961 41.378 2.583 RESID 52 (L): H 9.278 9.278 8.016 1.262 RESID 53 (S): N 116.717 116.717 116.778 -0.061 RESID 53 (S): HA 5.395 5.395 4.320 1.075 RESID 53 (S): C 173.608 173.608 173.703 -0.095 RESID 53 (S): CA 56.226 56.226 58.471 -2.245 RESID 53 (S): CB 65.753 65.753 64.527 1.226 RESID 53 (S): H 9.256 9.256 8.007 1.249 RESID 54 (D): N 127.909 127.909 119.646 8.263 RESID 54 (D): HA 5.622 5.622 5.428 0.194 RESID 54 (D): C 175.723 175.723 175.672 0.051 RESID 54 (D): CA 53.268 53.268 53.132 0.136 RESID 54 (D): CB 44.386 44.386 44.843 -0.457 RESID 54 (D): H 8.219 8.219 8.408 -0.189 RESID 55 (I): N 117.015 117.015 117.200 -0.185 RESID 55 (I): HA 4.116 4.116 4.577 -0.461 RESID 55 (I): C 176.913 176.913 174.850 2.063 RESID 55 (I): CA 65.290 65.290 59.268 6.022 RESID 55 (I): CB 38.487 38.487 37.405 1.082 RESID 55 (I): H 7.812 7.812 8.378 -0.566 RESID 56 (R): N 117.365 117.365 121.071 -3.706 RESID 56 (R): HA 4.379 4.379 4.492 -0.113 RESID 56 (R): C 172.788 172.788 174.027 -1.239 RESID 56 (R): CA 57.034 57.034 56.436 0.598 RESID 56 (R): CB 27.600 27.600 29.776 -2.175 RESID 56 (R): H 8.991 8.991 8.017 0.974 RESID 57 (M): N 129.539 129.539 117.372 12.167 RESID 57 (M): HA 4.767 4.767 5.097 -0.330 RESID 57 (M): CA 53.641 53.641 52.500 1.141 RESID 57 (M): CB 36.484 36.484 34.273 2.211 RESID 57 (M): H 7.501 7.501 7.827 -0.326 RESID 58 (P): HA 4.379 4.379 4.507 -0.128 RESID 58 (P): C 177.495 177.495 175.590 1.905 RESID 58 (P): CA 63.104 63.104 63.504 -0.400 RESID 58 (P): CB 31.922 31.922 29.942 1.980 RESID 59 (G): N 112.312 112.312 110.491 1.821 RESID 59 (G): C 173.793 173.793 173.250 0.543 RESID 59 (G): CA 46.430 46.430 45.776 0.654 RESID 59 (G): H 8.656 8.656 8.654 0.002 RESID 60 (M): N 124.343 124.343 118.893 5.450 RESID 60 (M): HA 4.344 4.344 4.772 -0.428 RESID 60 (M): C 174.190 174.190 174.338 -0.148 RESID 60 (M): CA 55.871 55.871 55.895 -0.024 RESID 60 (M): CB 34.955 34.955 34.141 0.814 RESID 60 (M): H 7.778 7.778 8.312 -0.534 RESID 61 (D): N 124.993 124.993 116.696 8.297 RESID 61 (D): HA 4.870 4.870 4.808 0.062 RESID 61 (D): C 176.966 176.966 175.077 1.889 RESID 61 (D): CA 53.490 53.490 53.897 -0.407 RESID 61 (D): CB 42.347 42.347 43.133 -0.786 RESID 61 (D): H 8.378 8.378 7.957 0.421 RESID 62 (G): N 105.163 105.163 106.941 -1.778 RESID 62 (G): C 175.935 175.935 175.789 0.146 RESID 62 (G): CA 46.755 46.755 45.267 1.488 RESID 62 (G): H 10.153 10.153 8.699 1.454 RESID 63 (L): N 120.509 120.509 122.828 -2.319 RESID 63 (L): HA 4.293 4.293 3.966 0.327 RESID 63 (L): C 179.293 179.293 178.241 1.052 RESID 63 (L): CA 57.148 57.148 58.194 -1.046 RESID 63 (L): CB 40.053 40.053 41.735 -1.682 RESID 63 (L): H 8.119 8.119 8.018 0.101 RESID 64 (A): N 126.234 126.234 120.448 5.786 RESID 64 (A): HA 4.112 4.112 4.081 0.031 RESID 64 (A): C 181.223 181.223 178.558 2.665 RESID 64 (A): CA 54.802 54.802 54.728 0.074 RESID 64 (A): CB 18.133 18.133 17.874 0.259 RESID 64 (A): H 8.303 8.303 8.007 0.296 RESID 65 (L): N 120.067 120.067 117.626 2.441 RESID 65 (L): HA 4.044 4.044 4.233 -0.189 RESID 65 (L): C 177.548 177.548 178.851 -1.303 RESID 65 (L): CA 58.197 58.197 57.159 1.038 RESID 65 (L): CB 41.727 41.727 42.294 -0.567 RESID 65 (L): H 8.398 8.398 7.379 1.019 RESID 66 (L): N 120.890 120.890 121.343 -0.453 RESID 66 (L): HA 3.848 3.848 3.986 -0.138 RESID 66 (L): C 177.230 177.230 178.410 -1.180 RESID 66 (L): CA 58.736 58.736 57.657 1.079 RESID 66 (L): CB 41.803 41.803 41.789 0.014 RESID 66 (L): H 8.203 8.203 8.437 -0.234 RESID 67 (K): N 116.919 116.919 118.054 -1.135 RESID 67 (K): HA 4.004 4.004 3.987 0.017 RESID 67 (K): C 179.452 179.452 179.272 0.180 RESID 67 (K): CA 59.733 59.733 59.226 0.507 RESID 67 (K): CB 32.415 32.415 32.026 0.389 RESID 67 (K): H 7.667 7.667 8.293 -0.626 RESID 68 (Q): N 116.851 116.851 118.886 -2.035 RESID 68 (Q): HA 4.046 4.046 4.128 -0.082 RESID 68 (Q): C 179.319 179.319 178.219 1.100 RESID 68 (Q): CA 58.820 58.820 58.911 -0.091 RESID 68 (Q): CB 28.660 28.660 29.528 -0.868 RESID 68 (Q): H 7.677 7.677 7.689 -0.012 RESID 69 (I): N 120.670 120.670 115.540 5.130 RESID 69 (I): HA 3.564 3.564 3.870 -0.306 RESID 69 (I): C 177.786 177.786 177.625 0.161 RESID 69 (I): CA 65.381 65.381 64.125 1.256 RESID 69 (I): CB 37.186 37.186 37.430 -0.244 RESID 69 (I): H 8.918 8.918 7.478 1.440 RESID 70 (K): N 118.002 118.002 117.477 0.525 RESID 70 (K): HA 3.936 3.936 4.191 -0.255 RESID 70 (K): C 177.944 177.944 178.206 -0.262 RESID 70 (K): CA 57.351 57.351 57.622 -0.271 RESID 70 (K): CB 31.440 31.440 32.312 -0.872 RESID 70 (K): H 8.592 8.592 7.935 0.657 RESID 71 (Q): N 114.891 114.891 117.757 -2.866 RESID 71 (Q): HA 4.063 4.063 4.229 -0.166 RESID 71 (Q): C 177.019 177.019 178.106 -1.087 RESID 71 (Q): CA 58.007 58.007 57.146 0.861 RESID 71 (Q): CB 29.168 29.168 29.511 -0.343 RESID 71 (Q): H 7.266 7.266 7.464 -0.198 RESID 72 (R): N 116.364 116.364 119.462 -3.098 RESID 72 (R): HA 4.130 4.130 3.974 0.156 RESID 72 (R): C 175.803 175.803 175.739 0.064 RESID 72 (R): CA 57.174 57.174 58.171 -0.997 RESID 72 (R): CB 32.638 32.638 30.520 2.118 RESID 72 (R): H 7.254 7.254 8.211 -0.957 RESID 73 (H): N 116.981 116.981 110.068 6.913 RESID 73 (H): HA 4.994 4.994 4.910 0.084 RESID 73 (H): CA 53.252 53.252 53.225 0.027 RESID 73 (H): CB 31.026 31.026 29.668 1.358 RESID 73 (H): H 8.828 8.828 7.203 1.625 RESID 74 (P): HA 4.435 4.435 4.540 -0.105 RESID 74 (P): C 178.156 178.156 177.545 0.611 RESID 74 (P): CA 65.284 65.284 64.150 1.135 RESID 74 (P): CB 32.130 32.130 32.090 0.040 RESID 75 (M): N 114.676 114.676 116.092 -1.416 RESID 75 (M): HA 4.587 4.587 4.459 0.128 RESID 75 (M): C 176.067 176.067 176.421 -0.354 RESID 75 (M): CA 54.304 54.304 56.259 -1.955 RESID 75 (M): CB 31.623 31.623 32.093 -0.470 RESID 75 (M): H 8.648 8.648 8.077 0.571 RESID 76 (L): N 125.720 125.720 119.793 5.927 RESID 76 (L): HA 4.293 4.293 4.249 0.044 RESID 76 (L): CA 53.472 53.472 52.264 1.208 RESID 76 (L): CB 43.540 43.540 41.917 1.623 RESID 76 (L): H 7.342 7.342 7.433 -0.091 RESID 77 (P): HA 4.440 4.440 4.486 -0.046 RESID 77 (P): C 175.062 175.062 175.309 -0.247 RESID 77 (P): CA 62.841 62.841 62.755 0.086 RESID 77 (P): CB 31.903 31.903 31.751 0.152 RESID 78 (V): N 123.116 123.116 122.830 0.286 RESID 78 (V): HA 5.093 5.093 4.359 0.734 RESID 78 (V): C 175.776 175.776 174.752 1.024 RESID 78 (V): CA 60.083 60.083 60.862 -0.779 RESID 78 (V): CB 34.245 34.245 35.356 -1.111 RESID 78 (V): H 8.369 8.369 8.295 0.074 RESID 79 (I): N 129.166 129.166 123.880 5.286 RESID 79 (I): HA 4.499 4.499 4.574 -0.075 RESID 79 (I): C 174.295 174.295 175.079 -0.784 RESID 79 (I): CA 60.030 60.030 60.115 -0.085 RESID 79 (I): CB 40.222 40.222 41.091 -0.869 RESID 79 (I): H 9.436 9.436 7.833 1.603 RESID 80 (I): N 128.234 128.234 126.090 2.144 RESID 80 (I): HA 5.253 5.253 4.308 0.945 RESID 80 (I): C 173.449 173.449 174.686 -1.237 RESID 80 (I): CA 56.265 56.265 59.997 -3.732 RESID 80 (I): CB 38.176 38.176 37.682 0.494 RESID 80 (I): H 7.920 7.920 8.201 -0.281 RESID 81 (M): N 124.079 124.079 128.370 -4.291 RESID 81 (M): HA 5.489 5.489 4.596 0.893 RESID 81 (M): C 173.820 173.820 173.780 0.040 RESID 81 (M): CA 52.889 52.889 54.814 -1.925 RESID 81 (M): CB 36.663 36.663 34.989 1.674 RESID 81 (M): H 9.028 9.028 8.151 0.877 RESID 82 (T): N 108.434 108.434 120.082 -11.648 RESID 82 (T): HA 5.134 5.134 4.589 0.545 RESID 82 (T): C 172.550 172.550 172.409 0.141 RESID 82 (T): CA 60.642 60.642 61.016 -0.374 RESID 82 (T): CB 68.843 68.843 70.359 -1.516 RESID 82 (T): H 7.098 7.098 8.193 -1.095 RESID 83 (A): N 128.991 128.991 122.689 6.302 RESID 83 (A): HA 4.678 4.678 4.822 -0.144 RESID 83 (A): C 177.812 177.812 178.160 -0.348 RESID 83 (A): CA 52.457 52.457 51.144 1.313 RESID 83 (A): CB 19.396 19.396 20.399 -1.003 RESID 83 (A): H 8.590 8.590 8.288 0.302 RESID 84 (H): N 121.904 121.904 115.549 6.355 RESID 84 (H): HA 4.576 4.576 4.263 0.313 RESID 84 (H): C 175.512 175.512 175.483 0.029 RESID 84 (H): CA 56.674 56.674 58.039 -1.365 RESID 84 (H): CB 29.589 29.589 29.441 0.148 RESID 84 (H): H 8.865 8.865 9.047 -0.182 RESID 85 (S): N 114.679 114.679 116.318 -1.639 RESID 85 (S): HA 4.303 4.303 3.985 0.318 RESID 85 (S): C 174.560 174.560 174.247 0.313 RESID 85 (S): CA 58.970 58.970 59.320 -0.350 RESID 85 (S): CB 62.829 62.829 63.053 -0.224 RESID 85 (S): H 8.016 8.016 7.595 0.421 RESID 86 (D): N 122.325 122.325 122.006 0.319 RESID 86 (D): HA 4.761 4.761 4.300 0.461 RESID 86 (D): C 176.094 176.094 177.006 -0.912 RESID 86 (D): CA 53.627 53.627 56.065 -2.438 RESID 86 (D): CB 40.942 40.942 40.277 0.665 RESID 86 (D): H 8.054 8.054 8.749 -0.695 RESID 87 (L): N 122.041 122.041 120.018 2.023 RESID 87 (L): HA 4.069 4.069 3.962 0.107 RESID 87 (L): C 177.892 177.892 177.669 0.223 RESID 87 (L): CA 57.182 57.182 57.298 -0.116 RESID 87 (L): CB 42.015 42.015 41.935 0.080 RESID 87 (L): H 8.005 8.005 7.604 0.401 RESID 88 (D): N 118.050 118.050 120.076 -2.026 RESID 88 (D): HA 4.370 4.370 4.236 0.134 RESID 88 (D): C 178.103 178.103 177.329 0.774 RESID 88 (D): CA 56.342 56.342 57.502 -1.160 RESID 88 (D): CB 40.280 40.280 40.476 -0.196 RESID 88 (D): H 8.243 8.243 8.558 -0.315 RESID 89 (A): N 122.780 122.780 120.990 1.790 RESID 89 (A): HA 4.038 4.038 3.964 0.074 RESID 89 (A): C 178.526 178.526 178.676 -0.150 RESID 89 (A): CA 54.655 54.655 54.386 0.269 RESID 89 (A): CB 18.809 18.809 18.483 0.326 RESID 89 (A): H 7.890 7.890 7.669 0.221 RESID 90 (A): N 120.040 120.040 120.990 -0.950 RESID 90 (A): HA 3.254 3.254 3.763 -0.509 RESID 90 (A): C 178.976 178.976 179.404 -0.428 RESID 90 (A): CA 55.050 55.050 54.742 0.308 RESID 90 (A): CB 17.725 17.725 17.933 -0.208 RESID 90 (A): H 7.513 7.513 7.826 -0.313 RESID 91 (V): N 116.635 116.635 117.916 -1.281 RESID 91 (V): HA 3.637 3.637 4.028 -0.391 RESID 91 (V): C 178.632 178.632 178.057 0.575 RESID 91 (V): CA 65.971 65.971 64.314 1.657 RESID 91 (V): CB 31.623 31.623 30.958 0.665 RESID 91 (V): H 7.877 7.877 7.383 0.494 RESID 92 (S): N 115.439 115.439 116.862 -1.423 RESID 92 (S): HA 4.215 4.215 4.347 -0.132 RESID 92 (S): C 175.961 175.961 176.852 -0.891 RESID 92 (S): CA 61.401 61.401 61.691 -0.290 RESID 92 (S): CB 62.966 62.966 62.872 0.094 RESID 92 (S): H 7.912 7.912 7.490 0.422 RESID 93 (A): N 122.647 122.647 123.507 -0.860 RESID 93 (A): HA 3.786 3.786 3.973 -0.187 RESID 93 (A): C 179.293 179.293 179.743 -0.450 RESID 93 (A): CA 55.172 55.172 55.006 0.166 RESID 93 (A): CB 17.161 17.161 18.003 -0.842 RESID 93 (A): H 8.199 8.199 8.318 -0.119 RESID 94 (Y): N 117.796 117.796 118.221 -0.425 RESID 94 (Y): HA 4.283 4.283 4.199 0.084 RESID 94 (Y): C 179.954 179.954 178.781 1.173 RESID 94 (Y): CA 61.216 61.216 60.602 0.614 RESID 94 (Y): CB 37.716 37.716 37.767 -0.051 RESID 94 (Y): H 8.065 8.065 7.442 0.623 RESID 95 (Q): N 120.057 120.057 117.075 2.982 RESID 95 (Q): HA 4.005 4.005 4.164 -0.159 RESID 95 (Q): C 177.680 177.680 177.679 0.001 RESID 95 (Q): CA 58.471 58.471 58.087 0.384 RESID 95 (Q): CB 28.334 28.334 28.568 -0.234 RESID 95 (Q): H 8.513 8.513 7.903 0.610 RESID 96 (Q): N 115.323 115.323 117.033 -1.710 RESID 96 (Q): HA 4.321 4.321 4.280 0.041 RESID 96 (Q): C 175.538 175.538 176.463 -0.925 RESID 96 (Q): CA 55.379 55.379 56.437 -1.058 RESID 96 (Q): CB 28.915 28.915 29.774 -0.859 RESID 96 (Q): H 7.774 7.774 7.959 -0.185 RESID 97 (G): N 104.173 104.173 106.387 -2.214 RESID 97 (G): C 175.168 175.168 173.436 1.732 RESID 97 (G): CA 45.491 45.491 44.816 0.675 RESID 97 (G): H 7.576 7.576 7.824 -0.248 RESID 98 (A): N 123.484 123.484 122.294 1.190 RESID 98 (A): HA 4.266 4.266 4.592 -0.326 RESID 98 (A): C 176.067 176.067 176.390 -0.323 RESID 98 (A): CA 53.008 53.008 51.629 1.379 RESID 98 (A): CB 18.556 18.556 20.075 -1.519 RESID 98 (A): H 8.358 8.358 7.696 0.662 RESID 99 (F): N 123.551 123.551 120.532 3.019 RESID 99 (F): HA 4.259 4.259 4.704 -0.445 RESID 99 (F): C 175.432 175.432 175.638 -0.206 RESID 99 (F): CA 60.274 60.274 60.274 0.000 RESID 99 (F): CB 40.375 40.375 41.042 -0.667 RESID 99 (F): H 9.477 9.477 8.337 1.140 RESID 100 (D): N 110.678 110.678 114.368 -3.690 RESID 100 (D): HA 4.547 4.547 5.063 -0.516 RESID 100 (D): C 173.053 173.053 173.787 -0.734 RESID 100 (D): CA 52.527 52.527 54.168 -1.641 RESID 100 (D): CB 44.789 44.789 43.820 0.969 RESID 100 (D): H 7.683 7.683 8.190 -0.507 RESID 101 (Y): N 122.174 122.174 121.584 0.590 RESID 101 (Y): HA 5.425 5.425 5.196 0.229 RESID 101 (Y): C 172.550 172.550 174.617 -2.067 RESID 101 (Y): CA 55.865 55.865 56.445 -0.580 RESID 101 (Y): CB 41.760 41.760 39.428 2.332 RESID 101 (Y): H 9.874 9.874 8.654 1.220 RESID 102 (L): N 129.337 129.337 130.897 -1.560 RESID 102 (L): HA 4.677 4.677 4.605 0.072 RESID 102 (L): CA 50.418 50.418 50.962 -0.544 RESID 102 (L): CB 45.066 45.066 42.668 2.398 RESID 102 (L): H 8.974 8.974 7.850 1.124 RESID 103 (P): HA 4.552 4.552 4.319 0.233 RESID 103 (P): C 176.067 176.067 175.773 0.294 RESID 103 (P): CA 61.951 61.951 62.249 -0.298 RESID 103 (P): CB 31.829 31.829 32.397 -0.568 RESID 104 (K): N 118.403 118.403 118.704 -0.301 RESID 104 (K): HA 4.459 4.459 5.080 -0.621 RESID 104 (K): CA 53.204 53.204 52.825 0.379 RESID 104 (K): CB 34.500 34.500 31.842 2.658 RESID 104 (K): H 8.013 8.013 8.216 -0.203 RESID 105 (P): HA 4.258 4.258 4.508 -0.250 RESID 105 (P): C 174.930 174.930 175.990 -1.060 RESID 105 (P): CA 62.213 62.213 63.166 -0.952 RESID 105 (P): CB 34.151 34.151 32.009 2.142 RESID 106 (F): N 116.796 116.796 118.998 -2.202 RESID 106 (F): HA 5.169 5.169 4.707 0.462 RESID 106 (F): C 175.194 175.194 174.206 0.988 RESID 106 (F): CA 53.244 53.244 55.827 -2.583 RESID 106 (F): CB 40.477 40.477 40.999 -0.522 RESID 106 (F): H 7.399 7.399 7.527 -0.128 RESID 107 (D): N 122.212 122.212 122.486 -0.274 RESID 107 (D): HA 4.823 4.823 4.944 -0.121 RESID 107 (D): C 177.812 177.812 177.662 0.150 RESID 107 (D): CA 53.392 53.392 52.822 0.570 RESID 107 (D): CB 42.455 42.455 41.241 1.214 RESID 107 (D): H 9.047 9.047 8.598 0.449 RESID 108 (I): N 127.963 127.963 122.582 5.381 RESID 108 (I): HA 3.949 3.949 3.922 0.027 RESID 108 (I): C 176.226 176.226 176.958 -0.732 RESID 108 (I): CA 63.105 63.105 64.061 -0.956 RESID 108 (I): CB 37.665 37.665 37.197 0.468 RESID 108 (I): H 8.898 8.898 8.361 0.537 RESID 109 (D): N 119.804 119.804 120.762 -0.958 RESID 109 (D): HA 4.393 4.393 4.379 0.014 RESID 109 (D): C 179.848 179.848 178.944 0.904 RESID 109 (D): CA 57.483 57.483 57.822 -0.339 RESID 109 (D): CB 39.986 39.986 40.233 -0.247 RESID 109 (D): H 8.098 8.098 8.630 -0.532 RESID 110 (E): N 121.667 121.667 118.194 3.473 RESID 110 (E): HA 4.085 4.085 4.342 -0.257 RESID 110 (E): C 178.976 178.976 178.481 0.495 RESID 110 (E): CA 58.790 58.790 57.720 1.070 RESID 110 (E): CB 29.330 29.330 29.403 -0.073 RESID 110 (E): H 8.059 8.059 8.243 -0.184 RESID 111 (A): N 122.208 122.208 123.475 -1.267 RESID 111 (A): HA 3.758 3.758 4.183 -0.425 RESID 111 (A): C 178.605 178.605 179.505 -0.900 RESID 111 (A): CA 55.320 55.320 55.075 0.245 RESID 111 (A): CB 18.174 18.174 18.537 -0.363 RESID 111 (A): H 7.903 7.903 7.578 0.325 RESID 112 (V): N 116.429 116.429 117.908 -1.479 RESID 112 (V): HA 3.194 3.194 3.612 -0.418 RESID 112 (V): C 177.230 177.230 177.797 -0.567 RESID 112 (V): CA 67.154 67.154 66.829 0.326 RESID 112 (V): CB 31.538 31.538 31.024 0.514 RESID 112 (V): H 8.032 8.032 8.593 -0.561 RESID 113 (A): N 120.198 120.198 120.456 -0.258 RESID 113 (A): HA 4.159 4.159 4.257 -0.098 RESID 113 (A): C 180.589 180.589 179.300 1.289 RESID 113 (A): CA 54.902 54.902 54.323 0.579 RESID 113 (A): CB 17.980 17.980 18.688 -0.708 RESID 113 (A): H 7.723 7.723 7.786 -0.063 RESID 114 (L): N 120.742 120.742 120.113 0.629 RESID 114 (L): HA 4.102 4.102 4.237 -0.135 RESID 114 (L): C 178.605 178.605 178.220 0.385 RESID 114 (L): CA 58.181 58.181 57.256 0.925 RESID 114 (L): CB 42.032 42.032 42.133 -0.101 RESID 114 (L): H 7.928 7.928 7.400 0.528 RESID 115 (V): N 119.478 119.478 118.465 1.013 RESID 115 (V): HA 3.250 3.250 3.549 -0.299 RESID 115 (V): C 177.548 177.548 178.026 -0.478 RESID 115 (V): CA 67.168 67.168 66.766 0.401 RESID 115 (V): CB 30.760 30.760 31.146 -0.386 RESID 115 (V): H 7.846 7.846 8.404 -0.558 RESID 116 (E): N 117.570 117.570 116.924 0.646 RESID 116 (E): HA 3.809 3.809 4.175 -0.366 RESID 116 (E): C 179.557 179.557 178.892 0.665 RESID 116 (E): CA 59.974 59.974 57.656 2.318 RESID 116 (E): CB 29.084 29.084 28.790 0.294 RESID 116 (E): H 8.462 8.462 7.987 0.475 RESID 117 (R): N 120.263 120.263 120.148 0.115 RESID 117 (R): HA 4.109 4.109 4.064 0.045 RESID 117 (R): C 178.500 178.500 178.384 0.116 RESID 117 (R): CA 59.411 59.411 59.604 -0.193 RESID 117 (R): CB 30.414 30.414 30.148 0.266 RESID 117 (R): H 8.090 8.090 7.634 0.456 RESID 118 (A): N 122.157 122.157 119.987 2.170 RESID 118 (A): HA 3.467 3.467 4.416 -0.949 RESID 118 (A): C 178.632 178.632 180.027 -1.395 RESID 118 (A): CA 54.739 54.739 54.088 0.651 RESID 118 (A): CB 18.280 18.280 18.158 0.122 RESID 118 (A): H 8.005 8.005 7.273 0.732 RESID 119 (I): N 115.429 115.429 120.070 -4.641 RESID 119 (I): HA 3.706 3.706 3.709 -0.003 RESID 119 (I): C 177.442 177.442 178.835 -1.393 RESID 119 (I): CA 63.910 63.910 65.060 -1.150 RESID 119 (I): CB 37.939 37.939 37.588 0.351 RESID 119 (I): H 7.788 7.788 7.559 0.229 RESID 120 (S): N 114.902 114.902 116.037 -1.135 RESID 120 (S): HA 4.285 4.285 4.112 0.173 RESID 120 (S): C 175.142 175.142 176.686 -1.544 RESID 120 (S): CA 59.871 59.871 62.585 -2.714 RESID 120 (S): CB 63.522 63.522 63.136 0.386 RESID 120 (S): H 7.881 7.881 8.709 -0.828 RESID 121 (H): N 119.927 119.927 119.801 0.126 RESID 121 (H): HA 4.439 4.439 4.249 0.190 RESID 121 (H): C 174.957 174.957 175.883 -0.926 RESID 121 (H): CA 57.362 57.362 58.278 -0.916 RESID 121 (H): CB 29.496 29.496 29.438 0.058 RESID 121 (H): H 7.960 7.960 7.973 -0.013 RESID 122 (Y): N 118.745 118.745 115.030 3.715 RESID 122 (Y): HA 4.455 4.455 4.697 -0.242 RESID 122 (Y): C 175.353 175.353 174.239 1.114 RESID 122 (Y): CA 58.528 58.528 56.491 2.037 RESID 122 (Y): CB 38.726 38.726 38.092 0.635 RESID 122 (Y): H 7.776 7.776 7.677 0.099 RESID 123 (Q): N 121.424 121.424 120.896 0.528 RESID 123 (Q): HA 4.294 4.294 4.309 -0.015 RESID 123 (Q): C 174.560 174.560 175.775 -1.215 RESID 123 (Q): CA 55.658 55.658 55.745 -0.087 RESID 123 (Q): CB 29.877 29.877 29.148 0.729 RESID 123 (Q): H 7.904 7.904 7.732 0.172 N HA C CA CB H RESID 3 (R): -2.384 -0.189 1.971 -0.184 -0.671 0.191 RESID 4 (G): 0.096 ----- -1.635 0.591 ----- -0.244 RESID 5 (I): 1.154 0.782 0.593 -2.035 1.604 1.404 RESID 6 (V): -0.278 0.561 -0.433 -2.022 2.077 0.768 RESID 7 (W): -0.950 1.611 0.066 -1.679 3.345 -0.082 RESID 8 (V): -3.948 0.793 -0.469 -0.768 2.122 0.164 RESID 9 (V): -2.046 0.756 -1.449 -1.741 2.124 0.667 RESID 10 (D): -1.679 -0.213 0.878 1.910 0.575 -0.095 RESID 11 (D): 3.322 -0.186 0.596 1.429 -1.326 0.633 RESID 12 (D): 2.611 0.078 1.172 -1.407 -2.687 2.482 RESID 13 (S): 4.406 -0.448 0.093 0.278 -0.784 0.171 RESID 14 (S): 0.993 0.018 0.334 -0.243 -0.510 0.790 RESID 15 (I): 3.067 0.133 0.021 -2.015 -0.235 -1.326 RESID 16 (R): -2.297 -0.566 -1.258 3.196 0.496 -1.229 RESID 17 (W): -5.579 -0.061 1.039 -0.754 -0.168 0.377 RESID 18 (V): -0.951 0.968 1.420 -0.289 0.846 0.310 RESID 19 (L): 0.115 0.201 -0.993 -0.194 0.969 0.658 RESID 20 (E): 2.085 0.062 -0.815 1.793 -0.306 0.823 RESID 21 (R): -2.260 -0.040 2.230 0.228 0.339 -0.436 RESID 22 (A): 0.624 0.021 1.170 0.258 0.228 0.758 RESID 23 (L): -1.328 0.133 -0.885 -0.090 -1.262 1.103 RESID 24 (A): 2.186 0.590 4.201 0.579 -0.610 0.407 RESID 25 (G): 2.189 ----- -0.232 1.128 ----- 0.473 RESID 26 (A): -0.074 -0.117 ----- 0.095 -0.797 -0.400 RESID 27 (G): -1.087 ----- -0.076 0.012 ----- -0.036 RESID 28 (L): -0.757 0.428 -1.149 -0.995 0.579 0.110 RESID 29 (T): -1.255 0.179 -0.353 -0.949 1.306 0.219 RESID 30 (C): 0.475 1.484 -0.280 -1.888 1.108 0.663 RESID 31 (T): 1.689 -0.096 0.048 0.436 -1.145 0.109 RESID 32 (T): 2.628 0.526 0.463 -1.424 -0.156 0.476 RESID 33 (F): -3.005 0.132 -0.718 -1.795 3.381 0.261 RESID 34 (E): 2.661 0.088 1.104 -0.434 0.193 0.557 RESID 35 (N): -5.390 -0.081 -1.205 0.686 -0.442 -0.515 RESID 36 (G): -2.491 ----- -1.097 0.237 ----- 0.374 RESID 37 (N): 1.986 0.059 1.304 0.914 -0.269 0.088 RESID 38 (E): 0.195 0.146 0.580 -0.124 1.264 0.336 RESID 39 (V): -1.118 -0.404 -1.258 -0.416 -0.087 -0.428 RESID 40 (L): -2.773 0.051 1.504 -0.073 0.613 -0.290 RESID 41 (A): -0.441 0.260 1.315 -0.357 0.049 0.001 RESID 42 (A): 2.160 -0.010 0.481 0.800 1.475 0.584 RESID 43 (L): -0.261 0.579 -1.215 -2.352 0.739 -0.015 RESID 44 (A): 0.295 0.098 -0.025 0.237 -0.478 -0.678 RESID 45 (S): -4.314 0.370 -1.935 -1.547 1.523 -0.108 RESID 46 (K): 5.883 -0.093 -1.391 0.439 -0.208 -0.471 RESID 47 (T): -1.336 -0.248 ----- -0.055 0.832 -0.423 RESID 48 (P): ----- 0.103 -2.733 -1.086 -2.046 ----- RESID 49 (D): -3.650 -0.178 -0.475 0.898 -0.595 0.457 RESID 50 (V): -6.457 -0.027 -2.769 -0.930 2.339 -0.133 RESID 51 (L): 1.489 0.453 -2.003 -1.141 2.218 -0.130 RESID 52 (L): 3.313 0.162 -1.985 1.081 2.583 1.262 RESID 53 (S): -0.061 1.075 -0.095 -2.245 1.226 1.249 RESID 54 (D): 8.263 0.194 0.051 0.136 -0.457 -0.189 RESID 55 (I): -0.185 -0.461 2.063 6.022 1.082 -0.566 RESID 56 (R): -3.706 -0.113 -1.239 0.598 -2.175 0.974 RESID 57 (M): 12.167 -0.330 ----- 1.141 2.211 -0.326 RESID 58 (P): ----- -0.128 1.905 -0.400 1.980 ----- RESID 59 (G): 1.821 ----- 0.543 0.654 ----- 0.002 RESID 60 (M): 5.450 -0.428 -0.148 -0.024 0.814 -0.534 RESID 61 (D): 8.297 0.062 1.889 -0.407 -0.786 0.421 RESID 62 (G): -1.778 ----- 0.146 1.488 ----- 1.454 RESID 63 (L): -2.319 0.327 1.052 -1.046 -1.682 0.101 RESID 64 (A): 5.786 0.031 2.665 0.074 0.259 0.296 RESID 65 (L): 2.441 -0.189 -1.303 1.038 -0.567 1.019 RESID 66 (L): -0.453 -0.138 -1.180 1.079 0.014 -0.234 RESID 67 (K): -1.135 0.017 0.180 0.507 0.389 -0.626 RESID 68 (Q): -2.035 -0.082 1.100 -0.091 -0.868 -0.012 RESID 69 (I): 5.130 -0.306 0.161 1.256 -0.244 1.440 RESID 70 (K): 0.525 -0.255 -0.262 -0.271 -0.872 0.657 RESID 71 (Q): -2.866 -0.166 -1.087 0.861 -0.343 -0.198 RESID 72 (R): -3.098 0.156 0.064 -0.997 2.118 -0.957 RESID 73 (H): 6.913 0.084 ----- 0.027 1.358 1.625 RESID 74 (P): ----- -0.105 0.611 1.135 0.040 ----- RESID 75 (M): -1.416 0.128 -0.354 -1.955 -0.470 0.571 RESID 76 (L): 5.927 0.044 ----- 1.208 1.623 -0.091 RESID 77 (P): ----- -0.046 -0.247 0.086 0.152 ----- RESID 78 (V): 0.286 0.734 1.024 -0.779 -1.111 0.074 RESID 79 (I): 5.286 -0.075 -0.784 -0.085 -0.869 1.603 RESID 80 (I): 2.144 0.945 -1.237 -3.732 0.494 -0.281 RESID 81 (M): -4.291 0.893 0.040 -1.925 1.674 0.877 RESID 82 (T): -11.648 0.545 0.141 -0.374 -1.516 -1.095 RESID 83 (A): 6.302 -0.144 -0.348 1.313 -1.003 0.302 RESID 84 (H): 6.355 0.313 0.029 -1.365 0.148 -0.182 RESID 85 (S): -1.639 0.318 0.313 -0.350 -0.224 0.421 RESID 86 (D): 0.319 0.461 -0.912 -2.438 0.665 -0.695 RESID 87 (L): 2.023 0.107 0.223 -0.116 0.080 0.401 RESID 88 (D): -2.026 0.134 0.774 -1.160 -0.196 -0.315 RESID 89 (A): 1.790 0.074 -0.150 0.269 0.326 0.221 RESID 90 (A): -0.950 -0.509 -0.428 0.308 -0.208 -0.313 RESID 91 (V): -1.281 -0.391 0.575 1.657 0.665 0.494 RESID 92 (S): -1.423 -0.132 -0.891 -0.290 0.094 0.422 RESID 93 (A): -0.860 -0.187 -0.450 0.166 -0.842 -0.119 RESID 94 (Y): -0.425 0.084 1.173 0.614 -0.051 0.623 RESID 95 (Q): 2.982 -0.159 0.001 0.384 -0.234 0.610 RESID 96 (Q): -1.710 0.041 -0.925 -1.058 -0.859 -0.185 RESID 97 (G): -2.214 ----- 1.732 0.675 ----- -0.248 RESID 98 (A): 1.190 -0.326 -0.323 1.379 -1.519 0.662 RESID 99 (F): 3.019 -0.445 -0.206 0.000 -0.667 1.140 RESID 100 (D): -3.690 -0.516 -0.734 -1.641 0.969 -0.507 RESID 101 (Y): 0.590 0.229 -2.067 -0.580 2.332 1.220 RESID 102 (L): -1.560 0.072 ----- -0.544 2.398 1.124 RESID 103 (P): ----- 0.233 0.294 -0.298 -0.568 ----- RESID 104 (K): -0.301 -0.621 ----- 0.379 2.658 -0.203 RESID 105 (P): ----- -0.250 -1.060 -0.952 2.142 ----- RESID 106 (F): -2.202 0.462 0.988 -2.583 -0.522 -0.128 RESID 107 (D): -0.274 -0.121 0.150 0.570 1.214 0.449 RESID 108 (I): 5.381 0.027 -0.732 -0.956 0.468 0.537 RESID 109 (D): -0.958 0.014 0.904 -0.339 -0.247 -0.532 RESID 110 (E): 3.473 -0.257 0.495 1.070 -0.073 -0.184 RESID 111 (A): -1.267 -0.425 -0.900 0.245 -0.363 0.325 RESID 112 (V): -1.479 -0.418 -0.567 0.326 0.514 -0.561 RESID 113 (A): -0.258 -0.098 1.289 0.579 -0.708 -0.063 RESID 114 (L): 0.629 -0.135 0.385 0.925 -0.101 0.528 RESID 115 (V): 1.013 -0.299 -0.478 0.401 -0.386 -0.558 RESID 116 (E): 0.646 -0.366 0.665 2.318 0.294 0.475 RESID 117 (R): 0.115 0.045 0.116 -0.193 0.266 0.456 RESID 118 (A): 2.170 -0.949 -1.395 0.651 0.122 0.732 RESID 119 (I): -4.641 -0.003 -1.393 -1.150 0.351 0.229 RESID 120 (S): -1.135 0.173 -1.544 -2.714 0.386 -0.828 RESID 121 (H): 0.126 0.190 -0.926 -0.916 0.058 -0.013 RESID 122 (Y): 3.715 -0.242 1.114 2.037 0.635 0.099 RESID 123 (Q): 0.528 -0.015 -1.215 -0.087 0.729 0.172 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 115 Average Difference: -0.305 +/- 3.339 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 129 Average Difference: -0.068 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 115 Average Difference: 0.056 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 122 Average Difference: 0.107 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 115 Average Difference: -0.275 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 115 Average Difference: -0.208 +/- 0.639 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.577 -0.124 RESID 2 (Q): C 174.930 174.930 174.512 0.418 RESID 2 (Q): CA 55.627 55.627 55.377 0.249 RESID 2 (Q): CB 29.312 29.312 30.645 -1.333 RESID 3 (R): N 121.349 121.349 118.901 2.448 RESID 3 (R): HA 4.390 4.390 4.147 0.243 RESID 3 (R): C 175.723 175.723 174.124 1.599 RESID 3 (R): CA 56.041 56.041 56.371 -0.330 RESID 3 (R): CB 31.395 31.395 30.291 1.104 RESID 3 (R): H 8.451 8.451 8.412 0.039 RESID 4 (G): N 107.889 107.889 108.042 -0.153 RESID 4 (G): C 171.122 171.122 172.242 -1.120 RESID 4 (G): CA 45.333 45.333 44.421 0.912 RESID 4 (G): H 8.037 8.037 8.238 -0.201 RESID 5 (I): N 122.674 122.674 120.662 2.012 RESID 5 (I): HA 4.731 4.731 4.034 0.697 RESID 5 (I): C 175.459 175.459 174.768 0.691 RESID 5 (I): CA 60.614 60.614 62.051 -1.437 RESID 5 (I): CB 39.535 39.535 38.487 1.048 RESID 5 (I): H 9.605 9.605 8.297 1.308 RESID 6 (V): N 127.532 127.532 124.709 2.823 RESID 6 (V): HA 4.892 4.892 4.364 0.528 RESID 6 (V): C 174.110 174.110 174.554 -0.444 RESID 6 (V): CA 59.255 59.255 61.422 -2.167 RESID 6 (V): CB 34.530 34.530 32.736 1.794 RESID 6 (V): H 9.135 9.135 8.028 1.107 RESID 7 (W): N 127.409 127.409 128.564 -1.155 RESID 7 (W): HA 6.447 6.447 5.097 1.350 RESID 7 (W): C 175.089 175.089 175.095 -0.006 RESID 7 (W): CA 52.797 52.797 54.344 -1.547 RESID 7 (W): CB 33.255 33.255 30.586 2.669 RESID 7 (W): H 8.544 8.544 8.098 0.446 RESID 8 (V): N 122.270 122.270 123.958 -1.688 RESID 8 (V): HA 5.135 5.135 4.454 0.681 RESID 8 (V): C 173.820 173.820 174.421 -0.601 RESID 8 (V): CA 60.457 60.457 60.826 -0.369 RESID 8 (V): CB 35.893 35.893 33.372 2.521 RESID 8 (V): H 8.643 8.643 8.545 0.098 RESID 9 (V): N 126.806 126.806 129.205 -2.399 RESID 9 (V): HA 5.192 5.192 4.353 0.839 RESID 9 (V): C 172.550 172.550 173.720 -1.170 RESID 9 (V): CA 58.384 58.384 61.183 -2.799 RESID 9 (V): CB 34.135 34.135 32.501 1.634 RESID 9 (V): H 9.113 9.113 7.988 1.125 RESID 10 (D): N 125.011 125.011 125.396 -0.385 RESID 10 (D): HA 4.554 4.554 4.852 -0.298 RESID 10 (D): C 174.877 174.877 174.223 0.654 RESID 10 (D): CA 55.066 55.066 52.973 2.093 RESID 10 (D): CB 44.131 44.131 44.151 -0.020 RESID 10 (D): H 7.881 7.881 7.916 -0.035 RESID 11 (D): N 124.048 124.048 120.975 3.073 RESID 11 (D): HA 4.613 4.613 4.901 -0.288 RESID 11 (D): C 175.089 175.089 174.729 0.360 RESID 11 (D): CA 55.346 55.346 54.293 1.053 RESID 11 (D): CB 39.583 39.583 41.223 -1.640 RESID 11 (D): H 9.166 9.166 8.667 0.499 RESID 12 (D): N 125.165 125.165 121.438 3.727 RESID 12 (D): HA 4.757 4.757 4.714 0.043 RESID 12 (D): C 176.993 176.993 176.293 0.700 RESID 12 (D): CA 53.112 53.112 54.531 -1.419 RESID 12 (D): CB 41.072 41.072 43.517 -2.445 RESID 12 (D): H 10.290 10.290 7.712 2.578 RESID 13 (S): N 123.818 123.818 120.715 3.103 RESID 13 (S): HA 3.719 3.719 4.198 -0.479 RESID 13 (S): C 176.146 176.146 176.475 -0.329 RESID 13 (S): CA 61.341 61.341 61.403 -0.062 RESID 13 (S): CB 62.638 62.638 63.279 -0.641 RESID 13 (S): H 8.993 8.993 8.721 0.272 RESID 14 (S): N 118.714 118.714 118.204 0.510 RESID 14 (S): HA 4.322 4.322 4.382 -0.060 RESID 14 (S): C 176.411 176.411 176.398 0.013 RESID 14 (S): CA 61.717 61.717 61.072 0.645 RESID 14 (S): CB 62.554 62.554 63.004 -0.450 RESID 14 (S): H 8.499 8.499 8.379 0.120 RESID 15 (I): N 122.822 122.822 119.855 2.967 RESID 15 (I): HA 3.972 3.972 3.982 -0.010 RESID 15 (I): C 177.786 177.786 177.662 0.124 RESID 15 (I): CA 60.784 60.784 61.807 -1.023 RESID 15 (I): CB 36.016 36.016 36.935 -0.919 RESID 15 (I): H 7.011 7.011 7.843 -0.832 RESID 16 (R): N 116.580 116.580 120.760 -4.180 RESID 16 (R): HA 3.711 3.711 4.143 -0.432 RESID 16 (R): C 177.336 177.336 178.393 -1.057 RESID 16 (R): CA 61.632 61.632 59.564 2.068 RESID 16 (R): CB 30.520 30.520 30.038 0.482 RESID 16 (R): H 7.370 7.370 7.921 -0.551 RESID 17 (W): N 116.893 116.893 121.797 -4.904 RESID 17 (W): HA 4.481 4.481 4.327 0.154 RESID 17 (W): C 178.394 178.394 178.010 0.384 RESID 17 (W): CA 60.482 60.482 61.694 -1.212 RESID 17 (W): CB 29.372 29.372 29.165 0.207 RESID 17 (W): H 8.020 8.020 8.574 -0.554 RESID 18 (V): N 116.799 116.799 115.593 1.206 RESID 18 (V): HA 3.662 3.662 2.576 1.086 RESID 18 (V): C 179.161 179.161 177.728 1.433 RESID 18 (V): CA 65.858 65.858 65.055 0.803 RESID 18 (V): CB 31.792 31.792 30.939 0.853 RESID 18 (V): H 8.085 8.085 7.409 0.676 RESID 19 (L): N 119.595 119.595 120.527 -0.932 RESID 19 (L): HA 4.083 4.083 3.808 0.275 RESID 19 (L): C 177.759 177.759 178.755 -0.996 RESID 19 (L): CA 57.971 57.971 57.758 0.213 RESID 19 (L): CB 41.863 41.863 41.564 0.299 RESID 19 (L): H 8.035 8.035 7.251 0.784 RESID 20 (E): N 120.318 120.318 119.295 1.023 RESID 20 (E): HA 4.007 4.007 3.786 0.221 RESID 20 (E): C 178.500 178.500 179.214 -0.714 RESID 20 (E): CA 60.567 60.567 59.783 0.784 RESID 20 (E): CB 29.073 29.073 29.514 -0.441 RESID 20 (E): H 8.417 8.417 8.287 0.130 RESID 21 (R): N 115.981 115.981 117.138 -1.157 RESID 21 (R): HA 3.898 3.898 3.934 -0.036 RESID 21 (R): C 179.769 179.769 178.049 1.720 RESID 21 (R): CA 58.491 58.491 58.538 -0.048 RESID 21 (R): CB 29.966 29.966 29.611 0.355 RESID 21 (R): H 7.579 7.579 8.129 -0.550 RESID 22 (A): N 122.267 122.267 121.563 0.704 RESID 22 (A): HA 4.110 4.110 4.222 -0.112 RESID 22 (A): C 180.456 180.456 179.628 0.828 RESID 22 (A): CA 54.643 54.643 54.387 0.256 RESID 22 (A): CB 19.225 19.225 18.752 0.473 RESID 22 (A): H 7.933 7.933 7.617 0.316 RESID 23 (L): N 118.139 118.139 119.968 -1.829 RESID 23 (L): HA 4.005 4.005 3.857 0.148 RESID 23 (L): C 178.843 178.843 179.441 -0.598 RESID 23 (L): CA 57.765 57.765 57.905 -0.140 RESID 23 (L): CB 39.919 39.919 41.371 -1.452 RESID 23 (L): H 8.855 8.855 8.514 0.341 RESID 24 (A): N 122.164 122.164 120.066 2.098 RESID 24 (A): HA 4.665 4.665 4.047 0.618 RESID 24 (A): C 183.206 183.206 179.475 3.731 RESID 24 (A): CA 54.812 54.812 54.450 0.362 RESID 24 (A): CB 17.820 17.820 18.442 -0.622 RESID 24 (A): H 8.238 8.238 7.945 0.293 RESID 25 (G): N 106.903 106.903 106.278 0.625 RESID 25 (G): C 174.375 174.375 175.291 -0.916 RESID 25 (G): CA 46.550 46.550 45.522 1.028 RESID 25 (G): H 7.907 7.907 7.247 0.660 RESID 26 (A): N 121.832 121.832 122.166 -0.334 RESID 26 (A): HA 4.505 4.505 4.436 0.069 RESID 26 (A): CA 51.585 51.585 51.902 -0.317 RESID 26 (A): CB 18.799 18.799 19.173 -0.374 RESID 26 (A): H 7.316 7.316 8.047 -0.731 RESID 27 (G): N 106.146 106.146 106.454 -0.308 RESID 27 (G): C 174.057 174.057 174.270 -0.213 RESID 27 (G): CA 45.333 45.333 45.136 0.197 RESID 27 (G): H 7.868 7.868 7.951 -0.083 RESID 28 (L): N 120.273 120.273 120.647 -0.374 RESID 28 (L): HA 4.575 4.575 4.213 0.362 RESID 28 (L): C 175.988 175.988 177.303 -1.315 RESID 28 (L): CA 53.881 53.881 54.819 -0.938 RESID 28 (L): CB 42.540 42.540 41.980 0.561 RESID 28 (L): H 7.659 7.659 7.563 0.096 RESID 29 (T): N 118.173 118.173 118.477 -0.304 RESID 29 (T): HA 4.346 4.346 4.219 0.127 RESID 29 (T): C 173.344 173.344 173.805 -0.461 RESID 29 (T): CA 62.598 62.598 63.419 -0.820 RESID 29 (T): CB 69.423 69.423 69.043 0.380 RESID 29 (T): H 8.562 8.562 8.269 0.293 RESID 30 (C): N 128.450 128.450 127.647 0.803 RESID 30 (C): HA 6.012 6.012 4.749 1.263 RESID 30 (C): C 173.978 173.978 174.011 -0.033 RESID 30 (C): CA 56.424 56.424 57.572 -1.148 RESID 30 (C): CB 29.615 29.615 28.714 0.901 RESID 30 (C): H 9.035 9.035 8.645 0.390 RESID 31 (T): N 126.377 126.377 125.204 1.173 RESID 31 (T): HA 4.442 4.442 4.583 -0.141 RESID 31 (T): C 172.683 172.683 172.688 -0.005 RESID 31 (T): CA 61.956 61.956 61.425 0.531 RESID 31 (T): CB 70.624 70.624 71.979 -1.355 RESID 31 (T): H 8.510 8.510 8.513 -0.003 RESID 32 (T): N 115.988 115.988 112.606 3.382 RESID 32 (T): HA 5.454 5.454 4.708 0.746 RESID 32 (T): C 172.259 172.259 171.617 0.642 RESID 32 (T): CA 59.101 59.101 60.192 -1.091 RESID 32 (T): CB 71.173 71.173 70.958 0.215 RESID 32 (T): H 8.301 8.301 7.775 0.526 RESID 33 (F): N 117.690 117.690 118.919 -1.229 RESID 33 (F): HA 4.723 4.723 4.701 0.022 RESID 33 (F): C 174.507 174.507 174.943 -0.436 RESID 33 (F): CA 56.504 56.504 58.602 -2.098 RESID 33 (F): CB 43.589 43.589 40.835 2.754 RESID 33 (F): H 8.834 8.834 8.404 0.430 RESID 34 (E): N 118.296 118.296 114.924 3.372 RESID 34 (E): HA 4.451 4.451 4.316 0.135 RESID 34 (E): C 174.957 174.957 174.129 0.828 RESID 34 (E): CA 56.661 56.661 56.932 -0.271 RESID 34 (E): CB 31.792 31.792 31.501 0.291 RESID 34 (E): H 9.096 9.096 8.208 0.888 RESID 35 (N): N 108.486 108.486 114.503 -6.017 RESID 35 (N): HA 4.960 4.960 4.990 -0.030 RESID 35 (N): C 175.353 175.353 176.709 -1.356 RESID 35 (N): CA 52.364 52.364 51.386 0.978 RESID 35 (N): CB 40.932 40.932 40.752 0.180 RESID 35 (N): H 7.286 7.286 7.735 -0.449 RESID 36 (G): N 105.329 105.329 108.009 -2.680 RESID 36 (G): C 174.586 174.586 175.637 -1.051 RESID 36 (G): CA 47.533 47.533 47.351 0.182 RESID 36 (G): H 9.369 9.369 8.931 0.438 RESID 37 (N): N 120.396 120.396 118.031 2.365 RESID 37 (N): HA 4.362 4.362 4.327 0.035 RESID 37 (N): C 178.791 178.791 177.425 1.366 RESID 37 (N): CA 56.843 56.843 55.893 0.950 RESID 37 (N): CB 37.716 37.716 38.063 -0.347 RESID 37 (N): H 8.440 8.440 8.288 0.152 RESID 38 (E): N 119.334 119.334 119.200 0.134 RESID 38 (E): HA 4.058 4.058 3.914 0.144 RESID 38 (E): C 179.372 179.372 178.894 0.478 RESID 38 (E): CA 58.790 58.790 59.035 -0.245 RESID 38 (E): CB 30.692 30.692 29.628 1.065 RESID 38 (E): H 8.063 8.063 8.124 -0.061 RESID 39 (V): N 119.047 119.047 120.082 -1.035 RESID 39 (V): HA 2.599 2.599 2.661 -0.062 RESID 39 (V): C 176.807 176.807 177.717 -0.910 RESID 39 (V): CA 65.222 65.222 65.635 -0.413 RESID 39 (V): CB 31.078 31.078 31.347 -0.269 RESID 39 (V): H 6.844 6.844 7.299 -0.455 RESID 40 (L): N 118.385 118.385 119.323 -0.938 RESID 40 (L): HA 3.929 3.929 3.908 0.021 RESID 40 (L): C 179.584 179.584 178.667 0.917 RESID 40 (L): CA 57.943 57.943 57.958 -0.015 RESID 40 (L): CB 40.932 40.932 40.592 0.340 RESID 40 (L): H 7.715 7.715 7.466 0.248 RESID 41 (A): N 120.091 120.091 120.578 -0.487 RESID 41 (A): HA 4.158 4.158 3.874 0.284 RESID 41 (A): C 180.562 180.562 179.222 1.340 RESID 41 (A): CA 54.717 54.717 55.002 -0.285 RESID 41 (A): CB 17.853 17.853 17.800 0.053 RESID 41 (A): H 7.671 7.671 7.745 -0.074 RESID 42 (A): N 122.650 122.650 120.311 2.339 RESID 42 (A): HA 4.221 4.221 4.225 -0.004 RESID 42 (A): C 180.166 180.166 179.600 0.566 RESID 42 (A): CA 54.974 54.974 53.761 1.213 RESID 42 (A): CB 19.488 19.488 18.314 1.174 RESID 42 (A): H 7.573 7.573 7.025 0.548 RESID 43 (L): N 119.321 119.321 120.460 -1.139 RESID 43 (L): HA 5.260 5.260 4.520 0.740 RESID 43 (L): C 177.389 177.389 179.171 -1.782 RESID 43 (L): CA 55.446 55.446 57.982 -2.536 RESID 43 (L): CB 42.879 42.879 42.103 0.776 RESID 43 (L): H 8.289 8.289 8.277 0.012 RESID 44 (A): N 118.995 118.995 118.492 0.503 RESID 44 (A): HA 4.232 4.232 4.005 0.227 RESID 44 (A): C 178.738 178.738 179.882 -1.144 RESID 44 (A): CA 54.353 54.353 54.703 -0.350 RESID 44 (A): CB 18.674 18.674 18.838 -0.164 RESID 44 (A): H 7.307 7.307 7.861 -0.554 RESID 45 (S): N 108.530 108.530 112.592 -4.062 RESID 45 (S): HA 4.761 4.761 4.337 0.424 RESID 45 (S): C 173.344 173.344 175.513 -2.169 RESID 45 (S): CA 58.682 58.682 60.667 -1.985 RESID 45 (S): CB 65.446 65.446 63.934 1.512 RESID 45 (S): H 7.772 7.772 7.893 -0.121 RESID 46 (K): N 122.965 122.965 118.936 4.029 RESID 46 (K): HA 4.608 4.608 4.633 -0.025 RESID 46 (K): C 172.815 172.815 174.120 -1.305 RESID 46 (K): CA 55.601 55.601 55.897 -0.296 RESID 46 (K): CB 36.399 36.399 35.807 0.592 RESID 46 (K): H 8.096 8.096 8.632 -0.536 RESID 47 (T): N 111.524 111.524 113.570 -2.046 RESID 47 (T): HA 4.307 4.307 4.505 -0.198 RESID 47 (T): CA 57.896 57.896 58.175 -0.279 RESID 47 (T): CB 70.570 70.570 69.557 1.013 RESID 47 (T): H 7.708 7.708 8.184 -0.476 RESID 48 (P): HA 3.944 3.944 4.127 -0.183 RESID 48 (P): C 173.079 173.079 175.868 -2.789 RESID 48 (P): CA 60.922 60.922 62.142 -1.220 RESID 48 (P): CB 30.353 30.353 32.135 -1.782 RESID 49 (D): N 115.001 115.001 118.508 -3.507 RESID 49 (D): HA 4.460 4.460 4.606 -0.146 RESID 49 (D): C 175.591 175.591 175.374 0.217 RESID 49 (D): CA 56.504 56.504 54.822 1.682 RESID 49 (D): CB 42.625 42.625 42.455 0.171 RESID 49 (D): H 8.535 8.535 8.221 0.314 RESID 50 (V): N 111.832 111.832 114.725 -2.893 RESID 50 (V): HA 4.316 4.316 4.503 -0.187 RESID 50 (V): C 171.572 171.572 173.093 -1.521 RESID 50 (V): CA 60.398 60.398 60.839 -0.441 RESID 50 (V): CB 34.650 34.650 34.191 0.459 RESID 50 (V): H 7.194 7.194 7.349 -0.155 RESID 51 (L): N 127.785 127.785 124.296 3.489 RESID 51 (L): HA 5.376 5.376 5.318 0.058 RESID 51 (L): C 173.264 173.264 174.291 -1.027 RESID 51 (L): CA 53.137 53.137 54.098 -0.961 RESID 51 (L): CB 46.680 46.680 46.302 0.378 RESID 51 (L): H 8.049 8.049 8.341 -0.292 RESID 52 (L): N 128.943 128.943 125.070 3.873 RESID 52 (L): HA 5.312 5.312 5.385 -0.073 RESID 52 (L): C 174.692 174.692 176.779 -2.087 RESID 52 (L): CA 54.313 54.313 53.613 0.700 RESID 52 (L): CB 43.961 43.961 42.090 1.871 RESID 52 (L): H 9.278 9.278 7.996 1.282 RESID 53 (S): N 116.717 116.717 118.652 -1.935 RESID 53 (S): HA 5.395 5.395 4.617 0.778 RESID 53 (S): C 173.608 173.608 173.090 0.518 RESID 53 (S): CA 56.226 56.226 57.747 -1.521 RESID 53 (S): CB 65.753 65.753 64.879 0.874 RESID 53 (S): H 9.256 9.256 7.914 1.342 RESID 54 (D): N 127.909 127.909 120.120 7.789 RESID 54 (D): HA 5.622 5.622 5.437 0.185 RESID 54 (D): C 175.723 175.723 175.509 0.214 RESID 54 (D): CA 53.268 53.268 52.335 0.933 RESID 54 (D): CB 44.386 44.386 43.778 0.609 RESID 54 (D): H 8.219 8.219 8.456 -0.237 RESID 55 (I): N 117.015 117.015 119.094 -2.079 RESID 55 (I): HA 4.116 4.116 4.507 -0.391 RESID 55 (I): C 176.913 176.913 174.166 2.747 RESID 55 (I): CA 65.290 65.290 58.918 6.372 RESID 55 (I): CB 38.487 38.487 36.337 2.150 RESID 55 (I): H 7.812 7.812 8.227 -0.415 RESID 56 (R): N 117.365 117.365 120.459 -3.094 RESID 56 (R): HA 4.379 4.379 4.492 -0.113 RESID 56 (R): C 172.788 172.788 173.960 -1.172 RESID 56 (R): CA 57.034 57.034 56.432 0.602 RESID 56 (R): CB 27.600 27.600 29.912 -2.312 RESID 56 (R): H 8.991 8.991 7.525 1.466 RESID 57 (M): N 129.539 129.539 117.087 12.452 RESID 57 (M): HA 4.767 4.767 4.988 -0.221 RESID 57 (M): CA 53.641 53.641 52.220 1.421 RESID 57 (M): CB 36.484 36.484 34.286 2.198 RESID 57 (M): H 7.501 7.501 7.602 -0.101 RESID 58 (P): HA 4.379 4.379 4.514 -0.135 RESID 58 (P): C 177.495 177.495 175.577 1.918 RESID 58 (P): CA 63.104 63.104 63.508 -0.404 RESID 58 (P): CB 31.922 31.922 29.962 1.960 RESID 59 (G): N 112.312 112.312 109.916 2.396 RESID 59 (G): C 173.793 173.793 173.214 0.579 RESID 59 (G): CA 46.430 46.430 45.703 0.727 RESID 59 (G): H 8.656 8.656 8.714 -0.058 RESID 60 (M): N 124.343 124.343 119.367 4.976 RESID 60 (M): HA 4.344 4.344 4.587 -0.243 RESID 60 (M): C 174.190 174.190 174.358 -0.168 RESID 60 (M): CA 55.871 55.871 56.357 -0.486 RESID 60 (M): CB 34.955 34.955 33.614 1.341 RESID 60 (M): H 7.778 7.778 8.175 -0.397 RESID 61 (D): N 124.993 124.993 116.110 8.883 RESID 61 (D): HA 4.870 4.870 4.723 0.147 RESID 61 (D): C 176.966 176.966 175.257 1.709 RESID 61 (D): CA 53.490 53.490 53.684 -0.193 RESID 61 (D): CB 42.347 42.347 41.645 0.702 RESID 61 (D): H 8.378 8.378 7.515 0.863 RESID 62 (G): N 105.163 105.163 105.711 -0.548 RESID 62 (G): C 175.935 175.935 175.672 0.263 RESID 62 (G): CA 46.755 46.755 45.193 1.562 RESID 62 (G): H 10.153 10.153 8.666 1.487 RESID 63 (L): N 120.509 120.509 123.276 -2.767 RESID 63 (L): HA 4.293 4.293 4.065 0.228 RESID 63 (L): C 179.293 179.293 178.373 0.920 RESID 63 (L): CA 57.148 57.148 57.546 -0.398 RESID 63 (L): CB 40.053 40.053 41.789 -1.736 RESID 63 (L): H 8.119 8.119 7.883 0.236 RESID 64 (A): N 126.234 126.234 121.326 4.908 RESID 64 (A): HA 4.112 4.112 4.059 0.053 RESID 64 (A): C 181.223 181.223 178.822 2.401 RESID 64 (A): CA 54.802 54.802 54.922 -0.120 RESID 64 (A): CB 18.133 18.133 18.259 -0.126 RESID 64 (A): H 8.303 8.303 7.742 0.561 RESID 65 (L): N 120.067 120.067 117.915 2.152 RESID 65 (L): HA 4.044 4.044 4.224 -0.180 RESID 65 (L): C 177.548 177.548 178.404 -0.856 RESID 65 (L): CA 58.197 58.197 56.842 1.355 RESID 65 (L): CB 41.727 41.727 42.442 -0.715 RESID 65 (L): H 8.398 8.398 7.184 1.214 RESID 66 (L): N 120.890 120.890 120.465 0.425 RESID 66 (L): HA 3.848 3.848 4.020 -0.172 RESID 66 (L): C 177.230 177.230 178.619 -1.389 RESID 66 (L): CA 58.736 58.736 57.680 1.056 RESID 66 (L): CB 41.803 41.803 41.762 0.041 RESID 66 (L): H 8.203 8.203 8.280 -0.077 RESID 67 (K): N 116.919 116.919 117.428 -0.509 RESID 67 (K): HA 4.004 4.004 3.975 0.029 RESID 67 (K): C 179.452 179.452 179.043 0.409 RESID 67 (K): CA 59.733 59.733 59.199 0.534 RESID 67 (K): CB 32.415 32.415 32.027 0.388 RESID 67 (K): H 7.667 7.667 8.274 -0.607 RESID 68 (Q): N 116.851 116.851 118.897 -2.046 RESID 68 (Q): HA 4.046 4.046 4.134 -0.088 RESID 68 (Q): C 179.319 179.319 178.207 1.112 RESID 68 (Q): CA 58.820 58.820 58.809 0.011 RESID 68 (Q): CB 28.660 28.660 29.566 -0.906 RESID 68 (Q): H 7.677 7.677 7.507 0.170 RESID 69 (I): N 120.670 120.670 115.572 5.098 RESID 69 (I): HA 3.564 3.564 3.917 -0.353 RESID 69 (I): C 177.786 177.786 177.635 0.151 RESID 69 (I): CA 65.381 65.381 64.180 1.201 RESID 69 (I): CB 37.186 37.186 37.438 -0.251 RESID 69 (I): H 8.918 8.918 7.516 1.402 RESID 70 (K): N 118.002 118.002 117.624 0.378 RESID 70 (K): HA 3.936 3.936 4.182 -0.246 RESID 70 (K): C 177.944 177.944 178.235 -0.291 RESID 70 (K): CA 57.351 57.351 57.675 -0.324 RESID 70 (K): CB 31.440 31.440 32.253 -0.813 RESID 70 (K): H 8.592 8.592 7.863 0.729 RESID 71 (Q): N 114.891 114.891 117.918 -3.027 RESID 71 (Q): HA 4.063 4.063 4.209 -0.146 RESID 71 (Q): C 177.019 177.019 178.237 -1.218 RESID 71 (Q): CA 58.007 58.007 57.424 0.583 RESID 71 (Q): CB 29.168 29.168 29.572 -0.404 RESID 71 (Q): H 7.266 7.266 7.473 -0.207 RESID 72 (R): N 116.364 116.364 119.299 -2.935 RESID 72 (R): HA 4.130 4.130 3.945 0.185 RESID 72 (R): C 175.803 175.803 175.593 0.210 RESID 72 (R): CA 57.174 57.174 58.238 -1.064 RESID 72 (R): CB 32.638 32.638 30.466 2.172 RESID 72 (R): H 7.254 7.254 8.169 -0.915 RESID 73 (H): N 116.981 116.981 109.759 7.222 RESID 73 (H): HA 4.994 4.994 4.879 0.115 RESID 73 (H): CA 53.252 53.252 53.217 0.035 RESID 73 (H): CB 31.026 31.026 29.658 1.368 RESID 73 (H): H 8.828 8.828 7.208 1.620 RESID 74 (P): HA 4.435 4.435 4.550 -0.115 RESID 74 (P): C 178.156 178.156 177.266 0.890 RESID 74 (P): CA 65.284 65.284 64.072 1.212 RESID 74 (P): CB 32.130 32.130 32.027 0.103 RESID 75 (M): N 114.676 114.676 116.482 -1.806 RESID 75 (M): HA 4.587 4.587 4.452 0.135 RESID 75 (M): C 176.067 176.067 175.693 0.374 RESID 75 (M): CA 54.304 54.304 55.853 -1.549 RESID 75 (M): CB 31.623 31.623 32.397 -0.774 RESID 75 (M): H 8.648 8.648 8.016 0.632 RESID 76 (L): N 125.720 125.720 122.690 3.030 RESID 76 (L): HA 4.293 4.293 4.451 -0.158 RESID 76 (L): CA 53.472 53.472 52.052 1.420 RESID 76 (L): CB 43.540 43.540 43.231 0.309 RESID 76 (L): H 7.342 7.342 7.370 -0.028 RESID 77 (P): HA 4.440 4.440 4.457 -0.017 RESID 77 (P): C 175.062 175.062 175.017 0.045 RESID 77 (P): CA 62.841 62.841 62.707 0.134 RESID 77 (P): CB 31.903 31.903 31.615 0.288 RESID 78 (V): N 123.116 123.116 122.774 0.342 RESID 78 (V): HA 5.093 5.093 4.407 0.686 RESID 78 (V): C 175.776 175.776 174.538 1.238 RESID 78 (V): CA 60.083 60.083 61.026 -0.943 RESID 78 (V): CB 34.245 34.245 35.391 -1.146 RESID 78 (V): H 8.369 8.369 8.520 -0.151 RESID 79 (I): N 129.166 129.166 123.012 6.154 RESID 79 (I): HA 4.499 4.499 4.546 -0.047 RESID 79 (I): C 174.295 174.295 175.207 -0.912 RESID 79 (I): CA 60.030 60.030 60.138 -0.108 RESID 79 (I): CB 40.222 40.222 40.965 -0.743 RESID 79 (I): H 9.436 9.436 8.060 1.376 RESID 80 (I): N 128.234 128.234 125.992 2.242 RESID 80 (I): HA 5.253 5.253 4.371 0.882 RESID 80 (I): C 173.449 173.449 174.846 -1.397 RESID 80 (I): CA 56.265 56.265 59.755 -3.490 RESID 80 (I): CB 38.176 38.176 37.964 0.212 RESID 80 (I): H 7.920 7.920 8.177 -0.257 RESID 81 (M): N 124.079 124.079 127.866 -3.787 RESID 81 (M): HA 5.489 5.489 4.625 0.864 RESID 81 (M): C 173.820 173.820 173.758 0.062 RESID 81 (M): CA 52.889 52.889 54.988 -2.099 RESID 81 (M): CB 36.663 36.663 35.115 1.548 RESID 81 (M): H 9.028 9.028 8.279 0.749 RESID 82 (T): N 108.434 108.434 118.285 -9.851 RESID 82 (T): HA 5.134 5.134 4.517 0.617 RESID 82 (T): C 172.550 172.550 172.027 0.523 RESID 82 (T): CA 60.642 60.642 61.077 -0.435 RESID 82 (T): CB 68.843 68.843 70.724 -1.881 RESID 82 (T): H 7.098 7.098 8.108 -1.010 RESID 83 (A): N 128.991 128.991 122.936 6.055 RESID 83 (A): HA 4.678 4.678 4.659 0.019 RESID 83 (A): C 177.812 177.812 177.197 0.615 RESID 83 (A): CA 52.457 52.457 50.415 2.042 RESID 83 (A): CB 19.396 19.396 20.593 -1.198 RESID 83 (A): H 8.590 8.590 8.257 0.333 RESID 84 (H): N 121.904 121.904 113.472 8.432 RESID 84 (H): HA 4.576 4.576 4.333 0.243 RESID 84 (H): C 175.512 175.512 176.233 -0.721 RESID 84 (H): CA 56.674 56.674 57.649 -0.975 RESID 84 (H): CB 29.589 29.589 29.634 -0.044 RESID 84 (H): H 8.865 8.865 7.979 0.886 RESID 85 (S): N 114.679 114.679 116.927 -2.248 RESID 85 (S): HA 4.303 4.303 4.498 -0.195 RESID 85 (S): C 174.560 174.560 174.724 -0.164 RESID 85 (S): CA 58.970 58.970 60.018 -1.048 RESID 85 (S): CB 62.829 62.829 63.434 -0.605 RESID 85 (S): H 8.016 8.016 7.905 0.111 RESID 86 (D): N 122.325 122.325 122.931 -0.606 RESID 86 (D): HA 4.761 4.761 4.363 0.398 RESID 86 (D): C 176.094 176.094 176.944 -0.850 RESID 86 (D): CA 53.627 53.627 55.600 -1.974 RESID 86 (D): CB 40.942 40.942 40.499 0.443 RESID 86 (D): H 8.054 8.054 8.863 -0.809 RESID 87 (L): N 122.041 122.041 119.914 2.127 RESID 87 (L): HA 4.069 4.069 3.996 0.073 RESID 87 (L): C 177.892 177.892 177.540 0.352 RESID 87 (L): CA 57.182 57.182 57.052 0.130 RESID 87 (L): CB 42.015 42.015 41.800 0.215 RESID 87 (L): H 8.005 8.005 7.635 0.370 RESID 88 (D): N 118.050 118.050 119.895 -1.845 RESID 88 (D): HA 4.370 4.370 4.242 0.128 RESID 88 (D): C 178.103 178.103 177.496 0.607 RESID 88 (D): CA 56.342 56.342 57.714 -1.372 RESID 88 (D): CB 40.280 40.280 40.328 -0.048 RESID 88 (D): H 8.243 8.243 8.542 -0.299 RESID 89 (A): N 122.780 122.780 121.271 1.509 RESID 89 (A): HA 4.038 4.038 4.101 -0.063 RESID 89 (A): C 178.526 178.526 178.657 -0.131 RESID 89 (A): CA 54.655 54.655 54.148 0.507 RESID 89 (A): CB 18.809 18.809 18.440 0.369 RESID 89 (A): H 7.890 7.890 7.727 0.163 RESID 90 (A): N 120.040 120.040 120.783 -0.743 RESID 90 (A): HA 3.254 3.254 3.640 -0.386 RESID 90 (A): C 178.976 178.976 179.059 -0.083 RESID 90 (A): CA 55.050 55.050 54.625 0.425 RESID 90 (A): CB 17.725 17.725 18.131 -0.406 RESID 90 (A): H 7.513 7.513 7.838 -0.325 RESID 91 (V): N 116.635 116.635 117.563 -0.928 RESID 91 (V): HA 3.637 3.637 3.781 -0.144 RESID 91 (V): C 178.632 178.632 177.842 0.790 RESID 91 (V): CA 65.971 65.971 65.852 0.119 RESID 91 (V): CB 31.623 31.623 31.762 -0.139 RESID 91 (V): H 7.877 7.877 7.346 0.531 RESID 92 (S): N 115.439 115.439 116.263 -0.824 RESID 92 (S): HA 4.215 4.215 4.014 0.201 RESID 92 (S): C 175.961 175.961 176.831 -0.870 RESID 92 (S): CA 61.401 61.401 61.767 -0.367 RESID 92 (S): CB 62.966 62.966 62.862 0.104 RESID 92 (S): H 7.912 7.912 7.549 0.363 RESID 93 (A): N 122.647 122.647 123.755 -1.108 RESID 93 (A): HA 3.786 3.786 3.987 -0.201 RESID 93 (A): C 179.293 179.293 179.737 -0.444 RESID 93 (A): CA 55.172 55.172 54.940 0.232 RESID 93 (A): CB 17.161 17.161 17.849 -0.688 RESID 93 (A): H 8.199 8.199 8.325 -0.126 RESID 94 (Y): N 117.796 117.796 118.636 -0.840 RESID 94 (Y): HA 4.283 4.283 4.097 0.186 RESID 94 (Y): C 179.954 179.954 178.515 1.439 RESID 94 (Y): CA 61.216 61.216 60.581 0.635 RESID 94 (Y): CB 37.716 37.716 37.698 0.018 RESID 94 (Y): H 8.065 8.065 7.434 0.631 RESID 95 (Q): N 120.057 120.057 116.335 3.722 RESID 95 (Q): HA 4.005 4.005 4.081 -0.076 RESID 95 (Q): C 177.680 177.680 178.260 -0.580 RESID 95 (Q): CA 58.471 58.471 57.938 0.533 RESID 95 (Q): CB 28.334 28.334 28.647 -0.313 RESID 95 (Q): H 8.513 8.513 7.692 0.821 RESID 96 (Q): N 115.323 115.323 117.195 -1.872 RESID 96 (Q): HA 4.321 4.321 4.311 0.010 RESID 96 (Q): C 175.538 175.538 176.247 -0.709 RESID 96 (Q): CA 55.379 55.379 56.488 -1.109 RESID 96 (Q): CB 28.915 28.915 30.040 -1.125 RESID 96 (Q): H 7.774 7.774 8.025 -0.251 RESID 97 (G): N 104.173 104.173 105.897 -1.724 RESID 97 (G): C 175.168 175.168 173.297 1.871 RESID 97 (G): CA 45.491 45.491 44.699 0.792 RESID 97 (G): H 7.576 7.576 7.870 -0.294 RESID 98 (A): N 123.484 123.484 121.834 1.650 RESID 98 (A): HA 4.266 4.266 4.498 -0.232 RESID 98 (A): C 176.067 176.067 176.292 -0.225 RESID 98 (A): CA 53.008 53.008 51.876 1.132 RESID 98 (A): CB 18.556 18.556 20.034 -1.478 RESID 98 (A): H 8.358 8.358 7.694 0.664 RESID 99 (F): N 123.551 123.551 120.932 2.619 RESID 99 (F): HA 4.259 4.259 4.702 -0.443 RESID 99 (F): C 175.432 175.432 175.470 -0.038 RESID 99 (F): CA 60.274 60.274 59.531 0.743 RESID 99 (F): CB 40.375 40.375 41.475 -1.100 RESID 99 (F): H 9.477 9.477 8.247 1.230 RESID 100 (D): N 110.678 110.678 114.983 -4.305 RESID 100 (D): HA 4.547 4.547 4.969 -0.422 RESID 100 (D): C 173.053 173.053 173.624 -0.571 RESID 100 (D): CA 52.527 52.527 54.123 -1.595 RESID 100 (D): CB 44.789 44.789 43.787 1.002 RESID 100 (D): H 7.683 7.683 8.191 -0.508 RESID 101 (Y): N 122.174 122.174 121.346 0.828 RESID 101 (Y): HA 5.425 5.425 5.235 0.190 RESID 101 (Y): C 172.550 172.550 174.426 -1.876 RESID 101 (Y): CA 55.865 55.865 56.408 -0.543 RESID 101 (Y): CB 41.760 41.760 39.472 2.288 RESID 101 (Y): H 9.874 9.874 8.704 1.170 RESID 102 (L): N 129.337 129.337 129.727 -0.390 RESID 102 (L): HA 4.677 4.677 4.662 0.015 RESID 102 (L): CA 50.418 50.418 50.644 -0.226 RESID 102 (L): CB 45.066 45.066 43.576 1.490 RESID 102 (L): H 8.974 8.974 7.964 1.010 RESID 103 (P): HA 4.552 4.552 4.403 0.149 RESID 103 (P): C 176.067 176.067 175.540 0.527 RESID 103 (P): CA 61.951 61.951 62.139 -0.188 RESID 103 (P): CB 31.829 31.829 32.199 -0.370 RESID 104 (K): N 118.403 118.403 119.872 -1.469 RESID 104 (K): HA 4.459 4.459 4.937 -0.478 RESID 104 (K): CA 53.204 53.204 53.695 -0.491 RESID 104 (K): CB 34.500 34.500 31.702 2.798 RESID 104 (K): H 8.013 8.013 8.224 -0.211 RESID 105 (P): HA 4.258 4.258 4.538 -0.280 RESID 105 (P): C 174.930 174.930 176.037 -1.107 RESID 105 (P): CA 62.213 62.213 63.071 -0.858 RESID 105 (P): CB 34.151 34.151 31.808 2.343 RESID 106 (F): N 116.796 116.796 120.786 -3.990 RESID 106 (F): HA 5.169 5.169 4.761 0.408 RESID 106 (F): C 175.194 175.194 174.604 0.590 RESID 106 (F): CA 53.244 53.244 55.415 -2.171 RESID 106 (F): CB 40.477 40.477 41.135 -0.658 RESID 106 (F): H 7.399 7.399 7.707 -0.308 RESID 107 (D): N 122.212 122.212 123.386 -1.174 RESID 107 (D): HA 4.823 4.823 4.843 -0.020 RESID 107 (D): C 177.812 177.812 177.017 0.795 RESID 107 (D): CA 53.392 53.392 53.863 -0.471 RESID 107 (D): CB 42.455 42.455 41.201 1.254 RESID 107 (D): H 9.047 9.047 8.592 0.455 RESID 108 (I): N 127.963 127.963 122.611 5.352 RESID 108 (I): HA 3.949 3.949 3.920 0.029 RESID 108 (I): C 176.226 176.226 176.808 -0.582 RESID 108 (I): CA 63.105 63.105 64.130 -1.025 RESID 108 (I): CB 37.665 37.665 36.982 0.683 RESID 108 (I): H 8.898 8.898 8.354 0.544 RESID 109 (D): N 119.804 119.804 120.859 -1.055 RESID 109 (D): HA 4.393 4.393 4.348 0.045 RESID 109 (D): C 179.848 179.848 178.918 0.930 RESID 109 (D): CA 57.483 57.483 58.108 -0.624 RESID 109 (D): CB 39.986 39.986 40.069 -0.083 RESID 109 (D): H 8.098 8.098 8.533 -0.435 RESID 110 (E): N 121.667 121.667 118.841 2.826 RESID 110 (E): HA 4.085 4.085 4.342 -0.257 RESID 110 (E): C 178.976 178.976 177.994 0.982 RESID 110 (E): CA 58.790 58.790 58.157 0.633 RESID 110 (E): CB 29.330 29.330 29.771 -0.441 RESID 110 (E): H 8.059 8.059 8.106 -0.047 RESID 111 (A): N 122.208 122.208 123.126 -0.918 RESID 111 (A): HA 3.758 3.758 4.213 -0.455 RESID 111 (A): C 178.605 178.605 179.425 -0.820 RESID 111 (A): CA 55.320 55.320 55.142 0.178 RESID 111 (A): CB 18.174 18.174 18.578 -0.404 RESID 111 (A): H 7.903 7.903 7.565 0.338 RESID 112 (V): N 116.429 116.429 118.149 -1.720 RESID 112 (V): HA 3.194 3.194 3.625 -0.431 RESID 112 (V): C 177.230 177.230 177.945 -0.715 RESID 112 (V): CA 67.154 67.154 67.243 -0.089 RESID 112 (V): CB 31.538 31.538 31.221 0.317 RESID 112 (V): H 8.032 8.032 8.678 -0.646 RESID 113 (A): N 120.198 120.198 120.490 -0.292 RESID 113 (A): HA 4.159 4.159 4.212 -0.053 RESID 113 (A): C 180.589 180.589 179.202 1.387 RESID 113 (A): CA 54.902 54.902 54.328 0.574 RESID 113 (A): CB 17.980 17.980 18.620 -0.640 RESID 113 (A): H 7.723 7.723 7.910 -0.187 RESID 114 (L): N 120.742 120.742 119.719 1.023 RESID 114 (L): HA 4.102 4.102 4.293 -0.191 RESID 114 (L): C 178.605 178.605 178.345 0.260 RESID 114 (L): CA 58.181 58.181 57.323 0.858 RESID 114 (L): CB 42.032 42.032 41.999 0.033 RESID 114 (L): H 7.928 7.928 7.166 0.762 RESID 115 (V): N 119.478 119.478 118.188 1.290 RESID 115 (V): HA 3.250 3.250 3.540 -0.290 RESID 115 (V): C 177.548 177.548 178.103 -0.555 RESID 115 (V): CA 67.168 67.168 65.928 1.240 RESID 115 (V): CB 30.760 30.760 31.103 -0.343 RESID 115 (V): H 7.846 7.846 8.443 -0.597 RESID 116 (E): N 117.570 117.570 117.638 -0.068 RESID 116 (E): HA 3.809 3.809 4.129 -0.320 RESID 116 (E): C 179.557 179.557 178.655 0.902 RESID 116 (E): CA 59.974 59.974 58.331 1.643 RESID 116 (E): CB 29.084 29.084 28.888 0.196 RESID 116 (E): H 8.462 8.462 7.794 0.668 RESID 117 (R): N 120.263 120.263 120.307 -0.044 RESID 117 (R): HA 4.109 4.109 4.054 0.055 RESID 117 (R): C 178.500 178.500 178.134 0.366 RESID 117 (R): CA 59.411 59.411 59.475 -0.064 RESID 117 (R): CB 30.414 30.414 30.163 0.251 RESID 117 (R): H 8.090 8.090 7.700 0.390 RESID 118 (A): N 122.157 122.157 119.061 3.096 RESID 118 (A): HA 3.467 3.467 4.297 -0.830 RESID 118 (A): C 178.632 178.632 178.989 -0.357 RESID 118 (A): CA 54.739 54.739 54.101 0.638 RESID 118 (A): CB 18.280 18.280 18.749 -0.469 RESID 118 (A): H 8.005 8.005 7.297 0.708 RESID 119 (I): N 115.429 115.429 117.800 -2.371 RESID 119 (I): HA 3.706 3.706 3.881 -0.175 RESID 119 (I): C 177.442 177.442 177.008 0.434 RESID 119 (I): CA 63.910 63.910 64.516 -0.606 RESID 119 (I): CB 37.939 37.939 37.711 0.228 RESID 119 (I): H 7.788 7.788 7.357 0.431 RESID 120 (S): N 114.902 114.902 113.147 1.755 RESID 120 (S): HA 4.285 4.285 4.216 0.069 RESID 120 (S): C 175.142 175.142 175.721 -0.579 RESID 120 (S): CA 59.871 59.871 60.736 -0.865 RESID 120 (S): CB 63.522 63.522 63.715 -0.194 RESID 120 (S): H 7.881 7.881 8.121 -0.240 RESID 121 (H): N 119.927 119.927 121.803 -1.876 RESID 121 (H): HA 4.439 4.439 4.258 0.181 RESID 121 (H): C 174.957 174.957 176.407 -1.450 RESID 121 (H): CA 57.362 57.362 58.599 -1.237 RESID 121 (H): CB 29.496 29.496 30.325 -0.828 RESID 121 (H): H 7.960 7.960 7.578 0.382 RESID 122 (Y): N 118.745 118.745 119.730 -0.985 RESID 122 (Y): HA 4.455 4.455 4.714 -0.259 RESID 122 (Y): C 175.353 175.353 175.066 0.287 RESID 122 (Y): CA 58.528 58.528 56.643 1.885 RESID 122 (Y): CB 38.726 38.726 36.572 2.154 RESID 122 (Y): H 7.776 7.776 7.574 0.202 RESID 123 (Q): N 121.424 121.424 118.990 2.434 RESID 123 (Q): HA 4.294 4.294 4.583 -0.289 RESID 123 (Q): C 174.560 174.560 175.358 -0.798 RESID 123 (Q): CA 55.658 55.658 55.066 0.592 RESID 123 (Q): CB 29.877 29.877 28.416 1.460 RESID 123 (Q): H 7.904 7.904 8.220 -0.316 N HA C CA CB H RESID 3 (R): 2.448 0.243 1.599 -0.330 1.104 0.039 RESID 4 (G): -0.153 ----- -1.120 0.912 ----- -0.201 RESID 5 (I): 2.012 0.697 0.691 -1.437 1.048 1.308 RESID 6 (V): 2.823 0.528 -0.444 -2.167 1.794 1.107 RESID 7 (W): -1.155 1.350 -0.006 -1.547 2.669 0.446 RESID 8 (V): -1.688 0.681 -0.601 -0.369 2.521 0.098 RESID 9 (V): -2.399 0.839 -1.170 -2.799 1.634 1.125 RESID 10 (D): -0.385 -0.298 0.654 2.093 -0.020 -0.035 RESID 11 (D): 3.073 -0.288 0.360 1.053 -1.640 0.499 RESID 12 (D): 3.727 0.043 0.700 -1.419 -2.445 2.578 RESID 13 (S): 3.103 -0.479 -0.329 -0.062 -0.641 0.272 RESID 14 (S): 0.510 -0.060 0.013 0.645 -0.450 0.120 RESID 15 (I): 2.967 -0.010 0.124 -1.023 -0.919 -0.832 RESID 16 (R): -4.180 -0.432 -1.057 2.068 0.482 -0.551 RESID 17 (W): -4.904 0.154 0.384 -1.212 0.207 -0.554 RESID 18 (V): 1.206 1.086 1.433 0.803 0.853 0.676 RESID 19 (L): -0.932 0.275 -0.996 0.213 0.299 0.784 RESID 20 (E): 1.023 0.221 -0.714 0.784 -0.441 0.130 RESID 21 (R): -1.157 -0.036 1.720 -0.048 0.355 -0.550 RESID 22 (A): 0.704 -0.112 0.828 0.256 0.473 0.316 RESID 23 (L): -1.829 0.148 -0.598 -0.140 -1.452 0.341 RESID 24 (A): 2.098 0.618 3.731 0.362 -0.622 0.293 RESID 25 (G): 0.625 ----- -0.916 1.028 ----- 0.660 RESID 26 (A): -0.334 0.069 ----- -0.317 -0.374 -0.731 RESID 27 (G): -0.308 ----- -0.213 0.197 ----- -0.083 RESID 28 (L): -0.374 0.362 -1.315 -0.938 0.561 0.096 RESID 29 (T): -0.304 0.127 -0.461 -0.820 0.380 0.293 RESID 30 (C): 0.803 1.263 -0.033 -1.148 0.901 0.390 RESID 31 (T): 1.173 -0.141 -0.005 0.531 -1.355 -0.003 RESID 32 (T): 3.382 0.746 0.642 -1.091 0.215 0.526 RESID 33 (F): -1.229 0.022 -0.436 -2.098 2.754 0.430 RESID 34 (E): 3.372 0.135 0.828 -0.271 0.291 0.888 RESID 35 (N): -6.017 -0.030 -1.356 0.978 0.180 -0.449 RESID 36 (G): -2.680 ----- -1.051 0.182 ----- 0.438 RESID 37 (N): 2.365 0.035 1.366 0.950 -0.347 0.152 RESID 38 (E): 0.134 0.144 0.478 -0.245 1.065 -0.061 RESID 39 (V): -1.035 -0.062 -0.910 -0.413 -0.269 -0.455 RESID 40 (L): -0.938 0.021 0.917 -0.015 0.340 0.248 RESID 41 (A): -0.487 0.284 1.340 -0.285 0.053 -0.074 RESID 42 (A): 2.339 -0.004 0.566 1.213 1.174 0.548 RESID 43 (L): -1.139 0.740 -1.782 -2.536 0.776 0.012 RESID 44 (A): 0.503 0.227 -1.144 -0.350 -0.164 -0.554 RESID 45 (S): -4.062 0.424 -2.169 -1.985 1.512 -0.121 RESID 46 (K): 4.029 -0.025 -1.305 -0.296 0.592 -0.536 RESID 47 (T): -2.046 -0.198 ----- -0.279 1.013 -0.476 RESID 48 (P): ----- -0.183 -2.789 -1.220 -1.782 ----- RESID 49 (D): -3.507 -0.146 0.217 1.682 0.171 0.314 RESID 50 (V): -2.893 -0.187 -1.521 -0.441 0.459 -0.155 RESID 51 (L): 3.489 0.058 -1.027 -0.961 0.378 -0.292 RESID 52 (L): 3.873 -0.073 -2.087 0.700 1.871 1.282 RESID 53 (S): -1.935 0.778 0.518 -1.521 0.874 1.342 RESID 54 (D): 7.789 0.185 0.214 0.933 0.609 -0.237 RESID 55 (I): -2.079 -0.391 2.747 6.372 2.150 -0.415 RESID 56 (R): -3.094 -0.113 -1.172 0.602 -2.312 1.466 RESID 57 (M): 12.452 -0.221 ----- 1.421 2.198 -0.101 RESID 58 (P): ----- -0.135 1.918 -0.404 1.960 ----- RESID 59 (G): 2.396 ----- 0.579 0.727 ----- -0.058 RESID 60 (M): 4.976 -0.243 -0.168 -0.486 1.341 -0.397 RESID 61 (D): 8.883 0.147 1.709 -0.193 0.702 0.863 RESID 62 (G): -0.548 ----- 0.263 1.562 ----- 1.487 RESID 63 (L): -2.767 0.228 0.920 -0.398 -1.736 0.236 RESID 64 (A): 4.908 0.053 2.401 -0.120 -0.126 0.561 RESID 65 (L): 2.152 -0.180 -0.856 1.355 -0.715 1.214 RESID 66 (L): 0.425 -0.172 -1.389 1.056 0.041 -0.077 RESID 67 (K): -0.509 0.029 0.409 0.534 0.388 -0.607 RESID 68 (Q): -2.046 -0.088 1.112 0.011 -0.906 0.170 RESID 69 (I): 5.098 -0.353 0.151 1.201 -0.251 1.402 RESID 70 (K): 0.378 -0.246 -0.291 -0.324 -0.813 0.729 RESID 71 (Q): -3.027 -0.146 -1.218 0.583 -0.404 -0.207 RESID 72 (R): -2.935 0.185 0.210 -1.064 2.172 -0.915 RESID 73 (H): 7.222 0.115 ----- 0.035 1.368 1.620 RESID 74 (P): ----- -0.115 0.890 1.212 0.103 ----- RESID 75 (M): -1.806 0.135 0.374 -1.549 -0.774 0.632 RESID 76 (L): 3.030 -0.158 ----- 1.420 0.309 -0.028 RESID 77 (P): ----- -0.017 0.045 0.134 0.288 ----- RESID 78 (V): 0.342 0.686 1.238 -0.943 -1.146 -0.151 RESID 79 (I): 6.154 -0.047 -0.912 -0.108 -0.743 1.376 RESID 80 (I): 2.242 0.882 -1.397 -3.490 0.212 -0.257 RESID 81 (M): -3.787 0.864 0.062 -2.099 1.548 0.749 RESID 82 (T): -9.851 0.617 0.523 -0.435 -1.881 -1.010 RESID 83 (A): 6.055 0.019 0.615 2.042 -1.198 0.333 RESID 84 (H): 8.432 0.243 -0.721 -0.975 -0.044 0.886 RESID 85 (S): -2.248 -0.195 -0.164 -1.048 -0.605 0.111 RESID 86 (D): -0.606 0.398 -0.850 -1.974 0.443 -0.809 RESID 87 (L): 2.127 0.073 0.352 0.130 0.215 0.370 RESID 88 (D): -1.845 0.128 0.607 -1.372 -0.048 -0.299 RESID 89 (A): 1.509 -0.063 -0.131 0.507 0.369 0.163 RESID 90 (A): -0.743 -0.386 -0.083 0.425 -0.406 -0.325 RESID 91 (V): -0.928 -0.144 0.790 0.119 -0.139 0.531 RESID 92 (S): -0.824 0.201 -0.870 -0.367 0.104 0.363 RESID 93 (A): -1.108 -0.201 -0.444 0.232 -0.688 -0.126 RESID 94 (Y): -0.840 0.186 1.439 0.635 0.018 0.631 RESID 95 (Q): 3.722 -0.076 -0.580 0.533 -0.313 0.821 RESID 96 (Q): -1.872 0.010 -0.709 -1.109 -1.125 -0.251 RESID 97 (G): -1.724 ----- 1.871 0.792 ----- -0.294 RESID 98 (A): 1.650 -0.232 -0.225 1.132 -1.478 0.664 RESID 99 (F): 2.619 -0.443 -0.038 0.743 -1.100 1.230 RESID 100 (D): -4.305 -0.422 -0.571 -1.595 1.002 -0.508 RESID 101 (Y): 0.828 0.190 -1.876 -0.543 2.288 1.170 RESID 102 (L): -0.390 0.015 ----- -0.226 1.490 1.010 RESID 103 (P): ----- 0.149 0.527 -0.188 -0.370 ----- RESID 104 (K): -1.469 -0.478 ----- -0.491 2.798 -0.211 RESID 105 (P): ----- -0.280 -1.107 -0.858 2.343 ----- RESID 106 (F): -3.990 0.408 0.590 -2.171 -0.658 -0.308 RESID 107 (D): -1.174 -0.020 0.795 -0.471 1.254 0.455 RESID 108 (I): 5.352 0.029 -0.582 -1.025 0.683 0.544 RESID 109 (D): -1.055 0.045 0.930 -0.624 -0.083 -0.435 RESID 110 (E): 2.826 -0.257 0.982 0.633 -0.441 -0.047 RESID 111 (A): -0.918 -0.455 -0.820 0.178 -0.404 0.338 RESID 112 (V): -1.720 -0.431 -0.715 -0.089 0.317 -0.646 RESID 113 (A): -0.292 -0.053 1.387 0.574 -0.640 -0.187 RESID 114 (L): 1.023 -0.191 0.260 0.858 0.033 0.762 RESID 115 (V): 1.290 -0.290 -0.555 1.240 -0.343 -0.597 RESID 116 (E): -0.068 -0.320 0.902 1.643 0.196 0.668 RESID 117 (R): -0.044 0.055 0.366 -0.064 0.251 0.390 RESID 118 (A): 3.096 -0.830 -0.357 0.638 -0.469 0.708 RESID 119 (I): -2.371 -0.175 0.434 -0.606 0.228 0.431 RESID 120 (S): 1.755 0.069 -0.579 -0.865 -0.194 -0.240 RESID 121 (H): -1.876 0.181 -1.450 -1.237 -0.828 0.382 RESID 122 (Y): -0.985 -0.259 0.287 1.885 2.154 0.202 RESID 123 (Q): 2.434 -0.289 -0.798 0.592 1.460 -0.316 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 115 Average Difference: -0.444 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 129 Average Difference: -0.070 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 115 Average Difference: 0.007 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 122 Average Difference: 0.063 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 115 Average Difference: -0.212 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 115 Average Difference: -0.232 +/- 0.636 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.836 -0.383 RESID 2 (Q): C 174.930 174.930 175.442 -0.512 RESID 2 (Q): CA 55.627 55.627 55.062 0.565 RESID 2 (Q): CB 29.312 29.312 31.006 -1.694 RESID 3 (R): N 121.349 121.349 119.541 1.808 RESID 3 (R): HA 4.390 4.390 4.090 0.300 RESID 3 (R): C 175.723 175.723 174.510 1.213 RESID 3 (R): CA 56.041 56.041 56.945 -0.904 RESID 3 (R): CB 31.395 31.395 30.384 1.010 RESID 3 (R): H 8.451 8.451 8.863 -0.412 RESID 4 (G): N 107.889 107.889 108.259 -0.370 RESID 4 (G): C 171.122 171.122 171.738 -0.616 RESID 4 (G): CA 45.333 45.333 44.654 0.679 RESID 4 (G): H 8.037 8.037 8.338 -0.301 RESID 5 (I): N 122.674 122.674 121.302 1.372 RESID 5 (I): HA 4.731 4.731 4.188 0.543 RESID 5 (I): C 175.459 175.459 174.610 0.849 RESID 5 (I): CA 60.614 60.614 61.169 -0.555 RESID 5 (I): CB 39.535 39.535 39.169 0.366 RESID 5 (I): H 9.605 9.605 7.935 1.670 RESID 6 (V): N 127.532 127.532 124.482 3.050 RESID 6 (V): HA 4.892 4.892 4.404 0.488 RESID 6 (V): C 174.110 174.110 174.510 -0.400 RESID 6 (V): CA 59.255 59.255 61.370 -2.115 RESID 6 (V): CB 34.530 34.530 32.942 1.588 RESID 6 (V): H 9.135 9.135 8.102 1.033 RESID 7 (W): N 127.409 127.409 128.551 -1.142 RESID 7 (W): HA 6.447 6.447 5.580 0.867 RESID 7 (W): C 175.089 175.089 175.351 -0.262 RESID 7 (W): CA 52.797 52.797 53.990 -1.194 RESID 7 (W): CB 33.255 33.255 30.558 2.697 RESID 7 (W): H 8.544 8.544 8.197 0.347 RESID 8 (V): N 122.270 122.270 124.526 -2.256 RESID 8 (V): HA 5.135 5.135 4.453 0.682 RESID 8 (V): C 173.820 173.820 174.447 -0.627 RESID 8 (V): CA 60.457 60.457 60.945 -0.488 RESID 8 (V): CB 35.893 35.893 32.864 3.029 RESID 8 (V): H 8.643 8.643 8.416 0.227 RESID 9 (V): N 126.806 126.806 128.607 -1.801 RESID 9 (V): HA 5.192 5.192 4.440 0.752 RESID 9 (V): C 172.550 172.550 173.617 -1.067 RESID 9 (V): CA 58.384 58.384 60.886 -2.502 RESID 9 (V): CB 34.135 34.135 32.960 1.175 RESID 9 (V): H 9.113 9.113 7.820 1.293 RESID 10 (D): N 125.011 125.011 128.105 -3.094 RESID 10 (D): HA 4.554 4.554 5.300 -0.746 RESID 10 (D): C 174.877 174.877 174.419 0.458 RESID 10 (D): CA 55.066 55.066 53.114 1.952 RESID 10 (D): CB 44.131 44.131 44.607 -0.476 RESID 10 (D): H 7.881 7.881 8.246 -0.365 RESID 11 (D): N 124.048 124.048 122.540 1.508 RESID 11 (D): HA 4.613 4.613 4.902 -0.289 RESID 11 (D): C 175.089 175.089 174.813 0.276 RESID 11 (D): CA 55.346 55.346 53.273 2.073 RESID 11 (D): CB 39.583 39.583 41.003 -1.420 RESID 11 (D): H 9.166 9.166 8.448 0.718 RESID 12 (D): N 125.165 125.165 123.389 1.776 RESID 12 (D): HA 4.757 4.757 4.764 -0.007 RESID 12 (D): C 176.993 176.993 175.440 1.553 RESID 12 (D): CA 53.112 53.112 54.392 -1.280 RESID 12 (D): CB 41.072 41.072 43.596 -2.525 RESID 12 (D): H 10.290 10.290 7.828 2.462 RESID 13 (S): N 123.818 123.818 120.359 3.459 RESID 13 (S): HA 3.719 3.719 4.247 -0.528 RESID 13 (S): C 176.146 176.146 176.157 -0.011 RESID 13 (S): CA 61.341 61.341 60.756 0.585 RESID 13 (S): CB 62.638 62.638 63.476 -0.838 RESID 13 (S): H 8.993 8.993 8.739 0.254 RESID 14 (S): N 118.714 118.714 118.905 -0.191 RESID 14 (S): HA 4.322 4.322 4.300 0.022 RESID 14 (S): C 176.411 176.411 176.088 0.323 RESID 14 (S): CA 61.717 61.717 61.724 -0.007 RESID 14 (S): CB 62.554 62.554 63.013 -0.459 RESID 14 (S): H 8.499 8.499 7.830 0.669 RESID 15 (I): N 122.822 122.822 119.033 3.789 RESID 15 (I): HA 3.972 3.972 4.105 -0.133 RESID 15 (I): C 177.786 177.786 177.556 0.230 RESID 15 (I): CA 60.784 60.784 61.450 -0.666 RESID 15 (I): CB 36.016 36.016 36.345 -0.329 RESID 15 (I): H 7.011 7.011 8.264 -1.253 RESID 16 (R): N 116.580 116.580 120.757 -4.177 RESID 16 (R): HA 3.711 3.711 4.074 -0.362 RESID 16 (R): C 177.336 177.336 178.081 -0.745 RESID 16 (R): CA 61.632 61.632 59.261 2.372 RESID 16 (R): CB 30.520 30.520 30.387 0.133 RESID 16 (R): H 7.370 7.370 8.163 -0.793 RESID 17 (W): N 116.893 116.893 121.826 -4.933 RESID 17 (W): HA 4.481 4.481 4.352 0.129 RESID 17 (W): C 178.394 178.394 177.865 0.529 RESID 17 (W): CA 60.482 60.482 61.432 -0.950 RESID 17 (W): CB 29.372 29.372 29.214 0.158 RESID 17 (W): H 8.020 8.020 8.307 -0.287 RESID 18 (V): N 116.799 116.799 116.091 0.708 RESID 18 (V): HA 3.662 3.662 2.824 0.838 RESID 18 (V): C 179.161 179.161 177.921 1.240 RESID 18 (V): CA 65.858 65.858 65.195 0.663 RESID 18 (V): CB 31.792 31.792 30.302 1.490 RESID 18 (V): H 8.085 8.085 7.555 0.530 RESID 19 (L): N 119.595 119.595 119.658 -0.063 RESID 19 (L): HA 4.083 4.083 4.070 0.013 RESID 19 (L): C 177.759 177.759 179.149 -1.390 RESID 19 (L): CA 57.971 57.971 57.392 0.579 RESID 19 (L): CB 41.863 41.863 40.661 1.202 RESID 19 (L): H 8.035 8.035 7.386 0.649 RESID 20 (E): N 120.318 120.318 121.057 -0.739 RESID 20 (E): HA 4.007 4.007 4.172 -0.165 RESID 20 (E): C 178.500 178.500 178.392 0.108 RESID 20 (E): CA 60.567 60.567 59.316 1.251 RESID 20 (E): CB 29.073 29.073 29.984 -0.911 RESID 20 (E): H 8.417 8.417 8.283 0.134 RESID 21 (R): N 115.981 115.981 119.655 -3.674 RESID 21 (R): HA 3.898 3.898 3.901 -0.003 RESID 21 (R): C 179.769 179.769 178.556 1.213 RESID 21 (R): CA 58.491 58.491 58.657 -0.166 RESID 21 (R): CB 29.966 29.966 28.870 1.096 RESID 21 (R): H 7.579 7.579 8.459 -0.880 RESID 22 (A): N 122.267 122.267 121.841 0.426 RESID 22 (A): HA 4.110 4.110 3.937 0.173 RESID 22 (A): C 180.456 180.456 179.251 1.205 RESID 22 (A): CA 54.643 54.643 54.815 -0.172 RESID 22 (A): CB 19.225 19.225 18.353 0.872 RESID 22 (A): H 7.933 7.933 7.402 0.531 RESID 23 (L): N 118.139 118.139 119.791 -1.652 RESID 23 (L): HA 4.005 4.005 4.015 -0.010 RESID 23 (L): C 178.843 178.843 179.115 -0.272 RESID 23 (L): CA 57.765 57.765 57.339 0.426 RESID 23 (L): CB 39.919 39.919 41.590 -1.671 RESID 23 (L): H 8.855 8.855 7.392 1.463 RESID 24 (A): N 122.164 122.164 120.408 1.756 RESID 24 (A): HA 4.665 4.665 4.021 0.644 RESID 24 (A): C 183.206 183.206 179.816 3.390 RESID 24 (A): CA 54.812 54.812 54.773 0.039 RESID 24 (A): CB 17.820 17.820 18.320 -0.500 RESID 24 (A): H 8.238 8.238 8.560 -0.322 RESID 25 (G): N 106.903 106.903 105.822 1.081 RESID 25 (G): C 174.375 174.375 175.559 -1.184 RESID 25 (G): CA 46.550 46.550 45.585 0.965 RESID 25 (G): H 7.907 7.907 7.655 0.252 RESID 26 (A): N 121.832 121.832 122.791 -0.959 RESID 26 (A): HA 4.505 4.505 4.252 0.253 RESID 26 (A): CA 51.585 51.585 52.526 -0.941 RESID 26 (A): CB 18.799 18.799 19.463 -0.664 RESID 26 (A): H 7.316 7.316 7.753 -0.437 RESID 27 (G): N 106.146 106.146 105.454 0.692 RESID 27 (G): C 174.057 174.057 174.537 -0.480 RESID 27 (G): CA 45.333 45.333 44.816 0.518 RESID 27 (G): H 7.868 7.868 8.292 -0.424 RESID 28 (L): N 120.273 120.273 121.522 -1.249 RESID 28 (L): HA 4.575 4.575 4.224 0.351 RESID 28 (L): C 175.988 175.988 177.449 -1.461 RESID 28 (L): CA 53.881 53.881 54.701 -0.820 RESID 28 (L): CB 42.540 42.540 42.091 0.449 RESID 28 (L): H 7.659 7.659 7.478 0.181 RESID 29 (T): N 118.173 118.173 118.028 0.145 RESID 29 (T): HA 4.346 4.346 4.152 0.194 RESID 29 (T): C 173.344 173.344 173.609 -0.265 RESID 29 (T): CA 62.598 62.598 63.525 -0.927 RESID 29 (T): CB 69.423 69.423 69.122 0.301 RESID 29 (T): H 8.562 8.562 8.091 0.471 RESID 30 (C): N 128.450 128.450 128.310 0.140 RESID 30 (C): HA 6.012 6.012 4.642 1.370 RESID 30 (C): C 173.978 173.978 174.023 -0.045 RESID 30 (C): CA 56.424 56.424 57.700 -1.276 RESID 30 (C): CB 29.615 29.615 27.835 1.780 RESID 30 (C): H 9.035 9.035 8.734 0.301 RESID 31 (T): N 126.377 126.377 126.073 0.304 RESID 31 (T): HA 4.442 4.442 4.547 -0.105 RESID 31 (T): C 172.683 172.683 173.038 -0.355 RESID 31 (T): CA 61.956 61.956 61.873 0.083 RESID 31 (T): CB 70.624 70.624 70.933 -0.309 RESID 31 (T): H 8.510 8.510 8.443 0.067 RESID 32 (T): N 115.988 115.988 114.809 1.179 RESID 32 (T): HA 5.454 5.454 4.674 0.780 RESID 32 (T): C 172.259 172.259 172.184 0.075 RESID 32 (T): CA 59.101 59.101 59.394 -0.293 RESID 32 (T): CB 71.173 71.173 71.344 -0.171 RESID 32 (T): H 8.301 8.301 7.965 0.336 RESID 33 (F): N 117.690 117.690 118.600 -0.910 RESID 33 (F): HA 4.723 4.723 4.720 0.003 RESID 33 (F): C 174.507 174.507 175.385 -0.878 RESID 33 (F): CA 56.504 56.504 58.593 -2.089 RESID 33 (F): CB 43.589 43.589 40.971 2.618 RESID 33 (F): H 8.834 8.834 8.632 0.202 RESID 34 (E): N 118.296 118.296 115.187 3.109 RESID 34 (E): HA 4.451 4.451 4.484 -0.033 RESID 34 (E): C 174.957 174.957 174.182 0.775 RESID 34 (E): CA 56.661 56.661 56.755 -0.094 RESID 34 (E): CB 31.792 31.792 31.343 0.449 RESID 34 (E): H 9.096 9.096 8.266 0.830 RESID 35 (N): N 108.486 108.486 114.473 -5.987 RESID 35 (N): HA 4.960 4.960 5.008 -0.048 RESID 35 (N): C 175.353 175.353 176.745 -1.392 RESID 35 (N): CA 52.364 52.364 51.538 0.826 RESID 35 (N): CB 40.932 40.932 40.266 0.666 RESID 35 (N): H 7.286 7.286 7.733 -0.447 RESID 36 (G): N 105.329 105.329 107.444 -2.115 RESID 36 (G): C 174.586 174.586 175.671 -1.085 RESID 36 (G): CA 47.533 47.533 47.297 0.236 RESID 36 (G): H 9.369 9.369 9.072 0.297 RESID 37 (N): N 120.396 120.396 119.424 0.972 RESID 37 (N): HA 4.362 4.362 4.301 0.061 RESID 37 (N): C 178.791 178.791 177.448 1.343 RESID 37 (N): CA 56.843 56.843 56.415 0.428 RESID 37 (N): CB 37.716 37.716 38.267 -0.551 RESID 37 (N): H 8.440 8.440 8.248 0.192 RESID 38 (E): N 119.334 119.334 118.914 0.420 RESID 38 (E): HA 4.058 4.058 3.868 0.190 RESID 38 (E): C 179.372 179.372 178.739 0.633 RESID 38 (E): CA 58.790 58.790 59.175 -0.385 RESID 38 (E): CB 30.692 30.692 29.588 1.104 RESID 38 (E): H 8.063 8.063 8.055 0.008 RESID 39 (V): N 119.047 119.047 119.934 -0.887 RESID 39 (V): HA 2.599 2.599 2.617 -0.018 RESID 39 (V): C 176.807 176.807 177.903 -1.096 RESID 39 (V): CA 65.222 65.222 65.373 -0.151 RESID 39 (V): CB 31.078 31.078 30.985 0.093 RESID 39 (V): H 6.844 6.844 7.199 -0.355 RESID 40 (L): N 118.385 118.385 121.095 -2.710 RESID 40 (L): HA 3.929 3.929 3.825 0.104 RESID 40 (L): C 179.584 179.584 178.051 1.533 RESID 40 (L): CA 57.943 57.943 57.977 -0.034 RESID 40 (L): CB 40.932 40.932 40.312 0.620 RESID 40 (L): H 7.715 7.715 8.012 -0.297 RESID 41 (A): N 120.091 120.091 119.849 0.242 RESID 41 (A): HA 4.158 4.158 3.898 0.260 RESID 41 (A): C 180.562 180.562 179.391 1.171 RESID 41 (A): CA 54.717 54.717 54.954 -0.237 RESID 41 (A): CB 17.853 17.853 17.916 -0.063 RESID 41 (A): H 7.671 7.671 7.734 -0.063 RESID 42 (A): N 122.650 122.650 120.804 1.846 RESID 42 (A): HA 4.221 4.221 4.158 0.063 RESID 42 (A): C 180.166 180.166 179.517 0.649 RESID 42 (A): CA 54.974 54.974 53.902 1.072 RESID 42 (A): CB 19.488 19.488 18.300 1.188 RESID 42 (A): H 7.573 7.573 7.193 0.380 RESID 43 (L): N 119.321 119.321 119.916 -0.595 RESID 43 (L): HA 5.260 5.260 4.576 0.684 RESID 43 (L): C 177.389 177.389 178.638 -1.249 RESID 43 (L): CA 55.446 55.446 58.107 -2.661 RESID 43 (L): CB 42.879 42.879 42.111 0.769 RESID 43 (L): H 8.289 8.289 8.328 -0.039 RESID 44 (A): N 118.995 118.995 118.081 0.914 RESID 44 (A): HA 4.232 4.232 4.070 0.162 RESID 44 (A): C 178.738 178.738 179.472 -0.734 RESID 44 (A): CA 54.353 54.353 54.306 0.047 RESID 44 (A): CB 18.674 18.674 19.136 -0.462 RESID 44 (A): H 7.307 7.307 7.850 -0.543 RESID 45 (S): N 108.530 108.530 112.711 -4.181 RESID 45 (S): HA 4.761 4.761 4.334 0.427 RESID 45 (S): C 173.344 173.344 175.394 -2.050 RESID 45 (S): CA 58.682 58.682 60.379 -1.697 RESID 45 (S): CB 65.446 65.446 63.923 1.523 RESID 45 (S): H 7.772 7.772 7.903 -0.131 RESID 46 (K): N 122.965 122.965 118.347 4.618 RESID 46 (K): HA 4.608 4.608 4.590 0.018 RESID 46 (K): C 172.815 172.815 174.117 -1.302 RESID 46 (K): CA 55.601 55.601 55.641 -0.039 RESID 46 (K): CB 36.399 36.399 35.856 0.543 RESID 46 (K): H 8.096 8.096 8.639 -0.543 RESID 47 (T): N 111.524 111.524 113.535 -2.011 RESID 47 (T): HA 4.307 4.307 4.450 -0.143 RESID 47 (T): CA 57.896 57.896 58.156 -0.260 RESID 47 (T): CB 70.570 70.570 69.861 0.709 RESID 47 (T): H 7.708 7.708 8.146 -0.438 RESID 48 (P): HA 3.944 3.944 4.113 -0.169 RESID 48 (P): C 173.079 173.079 175.713 -2.634 RESID 48 (P): CA 60.922 60.922 62.287 -1.365 RESID 48 (P): CB 30.353 30.353 32.293 -1.940 RESID 49 (D): N 115.001 115.001 117.449 -2.448 RESID 49 (D): HA 4.460 4.460 4.652 -0.192 RESID 49 (D): C 175.591 175.591 174.696 0.895 RESID 49 (D): CA 56.504 56.504 53.802 2.702 RESID 49 (D): CB 42.625 42.625 42.379 0.246 RESID 49 (D): H 8.535 8.535 8.165 0.370 RESID 50 (V): N 111.832 111.832 114.895 -3.063 RESID 50 (V): HA 4.316 4.316 4.464 -0.148 RESID 50 (V): C 171.572 171.572 173.163 -1.591 RESID 50 (V): CA 60.398 60.398 61.243 -0.845 RESID 50 (V): CB 34.650 34.650 34.481 0.169 RESID 50 (V): H 7.194 7.194 7.226 -0.032 RESID 51 (L): N 127.785 127.785 126.212 1.573 RESID 51 (L): HA 5.376 5.376 5.400 -0.024 RESID 51 (L): C 173.264 173.264 174.111 -0.847 RESID 51 (L): CA 53.137 53.137 54.504 -1.367 RESID 51 (L): CB 46.680 46.680 46.171 0.509 RESID 51 (L): H 8.049 8.049 8.295 -0.246 RESID 52 (L): N 128.943 128.943 124.349 4.594 RESID 52 (L): HA 5.312 5.312 5.491 -0.179 RESID 52 (L): C 174.692 174.692 175.985 -1.293 RESID 52 (L): CA 54.313 54.313 53.586 0.727 RESID 52 (L): CB 43.961 43.961 43.900 0.061 RESID 52 (L): H 9.278 9.278 8.018 1.260 RESID 53 (S): N 116.717 116.717 117.096 -0.379 RESID 53 (S): HA 5.395 5.395 4.889 0.506 RESID 53 (S): C 173.608 173.608 173.550 0.058 RESID 53 (S): CA 56.226 56.226 56.405 -0.179 RESID 53 (S): CB 65.753 65.753 65.957 -0.204 RESID 53 (S): H 9.256 9.256 8.012 1.244 RESID 54 (D): N 127.909 127.909 120.770 7.139 RESID 54 (D): HA 5.622 5.622 5.430 0.192 RESID 54 (D): C 175.723 175.723 176.338 -0.615 RESID 54 (D): CA 53.268 53.268 51.762 1.506 RESID 54 (D): CB 44.386 44.386 43.756 0.630 RESID 54 (D): H 8.219 8.219 8.336 -0.117 RESID 55 (I): N 117.015 117.015 118.191 -1.176 RESID 55 (I): HA 4.116 4.116 4.250 -0.134 RESID 55 (I): C 176.913 176.913 176.867 0.046 RESID 55 (I): CA 65.290 65.290 61.056 4.234 RESID 55 (I): CB 38.487 38.487 38.155 0.332 RESID 55 (I): H 7.812 7.812 7.779 0.033 RESID 56 (R): N 117.365 117.365 123.090 -5.725 RESID 56 (R): HA 4.379 4.379 4.100 0.279 RESID 56 (R): C 172.788 172.788 175.113 -2.325 RESID 56 (R): CA 57.034 57.034 56.545 0.489 RESID 56 (R): CB 27.600 27.600 28.083 -0.483 RESID 56 (R): H 8.991 8.991 7.751 1.240 RESID 57 (M): N 129.539 129.539 123.594 5.945 RESID 57 (M): HA 4.767 4.767 4.947 -0.180 RESID 57 (M): CA 53.641 53.641 53.796 -0.155 RESID 57 (M): CB 36.484 36.484 36.113 0.371 RESID 57 (M): H 7.501 7.501 7.896 -0.395 RESID 58 (P): HA 4.379 4.379 4.433 -0.054 RESID 58 (P): C 177.495 177.495 177.957 -0.462 RESID 58 (P): CA 63.104 63.104 64.292 -1.188 RESID 58 (P): CB 31.922 31.922 32.242 -0.320 RESID 59 (G): N 112.312 112.312 108.252 4.060 RESID 59 (G): C 173.793 173.793 174.930 -1.137 RESID 59 (G): CA 46.430 46.430 46.468 -0.038 RESID 59 (G): H 8.656 8.656 8.455 0.201 RESID 60 (M): N 124.343 124.343 117.983 6.360 RESID 60 (M): HA 4.344 4.344 4.607 -0.263 RESID 60 (M): C 174.190 174.190 175.180 -0.990 RESID 60 (M): CA 55.871 55.871 55.695 0.176 RESID 60 (M): CB 34.955 34.955 34.377 0.578 RESID 60 (M): H 7.778 7.778 8.126 -0.348 RESID 61 (D): N 124.993 124.993 115.078 9.915 RESID 61 (D): HA 4.870 4.870 5.009 -0.139 RESID 61 (D): C 176.966 176.966 176.358 0.608 RESID 61 (D): CA 53.490 53.490 54.083 -0.593 RESID 61 (D): CB 42.347 42.347 41.915 0.432 RESID 61 (D): H 8.378 8.378 7.891 0.487 RESID 62 (G): N 105.163 105.163 106.785 -1.622 RESID 62 (G): C 175.935 175.935 175.788 0.147 RESID 62 (G): CA 46.755 46.755 45.981 0.774 RESID 62 (G): H 10.153 10.153 8.521 1.632 RESID 63 (L): N 120.509 120.509 120.205 0.304 RESID 63 (L): HA 4.293 4.293 4.123 0.170 RESID 63 (L): C 179.293 179.293 178.183 1.110 RESID 63 (L): CA 57.148 57.148 56.435 0.713 RESID 63 (L): CB 40.053 40.053 41.669 -1.616 RESID 63 (L): H 8.119 8.119 7.843 0.276 RESID 64 (A): N 126.234 126.234 121.722 4.512 RESID 64 (A): HA 4.112 4.112 4.088 0.024 RESID 64 (A): C 181.223 181.223 178.498 2.725 RESID 64 (A): CA 54.802 54.802 54.486 0.316 RESID 64 (A): CB 18.133 18.133 18.340 -0.207 RESID 64 (A): H 8.303 8.303 7.936 0.367 RESID 65 (L): N 120.067 120.067 118.344 1.723 RESID 65 (L): HA 4.044 4.044 4.252 -0.208 RESID 65 (L): C 177.548 177.548 178.312 -0.764 RESID 65 (L): CA 58.197 58.197 56.842 1.355 RESID 65 (L): CB 41.727 41.727 42.709 -0.982 RESID 65 (L): H 8.398 8.398 7.851 0.547 RESID 66 (L): N 120.890 120.890 119.140 1.750 RESID 66 (L): HA 3.848 3.848 4.044 -0.196 RESID 66 (L): C 177.230 177.230 178.212 -0.982 RESID 66 (L): CA 58.736 58.736 57.127 1.609 RESID 66 (L): CB 41.803 41.803 41.849 -0.045 RESID 66 (L): H 8.203 8.203 7.655 0.548 RESID 67 (K): N 116.919 116.919 117.892 -0.973 RESID 67 (K): HA 4.004 4.004 3.982 0.022 RESID 67 (K): C 179.452 179.452 178.357 1.095 RESID 67 (K): CA 59.733 59.733 58.538 1.195 RESID 67 (K): CB 32.415 32.415 32.074 0.341 RESID 67 (K): H 7.667 7.667 7.616 0.051 RESID 68 (Q): N 116.851 116.851 118.765 -1.914 RESID 68 (Q): HA 4.046 4.046 4.032 0.014 RESID 68 (Q): C 179.319 179.319 178.212 1.107 RESID 68 (Q): CA 58.820 58.820 58.983 -0.163 RESID 68 (Q): CB 28.660 28.660 28.914 -0.254 RESID 68 (Q): H 7.677 7.677 7.397 0.280 RESID 69 (I): N 120.670 120.670 115.226 5.444 RESID 69 (I): HA 3.564 3.564 3.243 0.321 RESID 69 (I): C 177.786 177.786 178.020 -0.234 RESID 69 (I): CA 65.381 65.381 63.791 1.590 RESID 69 (I): CB 37.186 37.186 36.919 0.267 RESID 69 (I): H 8.918 8.918 7.489 1.429 RESID 70 (K): N 118.002 118.002 119.438 -1.436 RESID 70 (K): HA 3.936 3.936 3.931 0.005 RESID 70 (K): C 177.944 177.944 178.025 -0.081 RESID 70 (K): CA 57.351 57.351 59.071 -1.720 RESID 70 (K): CB 31.440 31.440 31.939 -0.499 RESID 70 (K): H 8.592 8.592 7.575 1.017 RESID 71 (Q): N 114.891 114.891 114.873 0.018 RESID 71 (Q): HA 4.063 4.063 4.231 -0.168 RESID 71 (Q): C 177.019 177.019 177.901 -0.882 RESID 71 (Q): CA 58.007 58.007 56.917 1.090 RESID 71 (Q): CB 29.168 29.168 29.421 -0.253 RESID 71 (Q): H 7.266 7.266 7.761 -0.495 RESID 72 (R): N 116.364 116.364 118.601 -2.237 RESID 72 (R): HA 4.130 4.130 4.251 -0.121 RESID 72 (R): C 175.803 175.803 176.556 -0.753 RESID 72 (R): CA 57.174 57.174 56.849 0.325 RESID 72 (R): CB 32.638 32.638 31.286 1.352 RESID 72 (R): H 7.254 7.254 8.132 -0.878 RESID 73 (H): N 116.981 116.981 112.415 4.566 RESID 73 (H): HA 4.994 4.994 5.018 -0.024 RESID 73 (H): CA 53.252 53.252 53.519 -0.267 RESID 73 (H): CB 31.026 31.026 29.436 1.590 RESID 73 (H): H 8.828 8.828 7.518 1.310 RESID 74 (P): HA 4.435 4.435 4.324 0.111 RESID 74 (P): C 178.156 178.156 176.615 1.541 RESID 74 (P): CA 65.284 65.284 63.915 1.369 RESID 74 (P): CB 32.130 32.130 32.143 -0.013 RESID 75 (M): N 114.676 114.676 117.062 -2.386 RESID 75 (M): HA 4.587 4.587 4.676 -0.089 RESID 75 (M): C 176.067 176.067 175.237 0.830 RESID 75 (M): CA 54.304 54.304 54.902 -0.598 RESID 75 (M): CB 31.623 31.623 31.857 -0.234 RESID 75 (M): H 8.648 8.648 8.104 0.544 RESID 76 (L): N 125.720 125.720 122.462 3.258 RESID 76 (L): HA 4.293 4.293 4.484 -0.191 RESID 76 (L): CA 53.472 53.472 51.105 2.367 RESID 76 (L): CB 43.540 43.540 45.517 -1.977 RESID 76 (L): H 7.342 7.342 7.366 -0.024 RESID 77 (P): HA 4.440 4.440 4.485 -0.045 RESID 77 (P): C 175.062 175.062 175.381 -0.319 RESID 77 (P): CA 62.841 62.841 62.817 0.024 RESID 77 (P): CB 31.903 31.903 31.508 0.395 RESID 78 (V): N 123.116 123.116 122.379 0.737 RESID 78 (V): HA 5.093 5.093 4.363 0.730 RESID 78 (V): C 175.776 175.776 174.721 1.055 RESID 78 (V): CA 60.083 60.083 60.784 -0.701 RESID 78 (V): CB 34.245 34.245 35.735 -1.490 RESID 78 (V): H 8.369 8.369 8.112 0.257 RESID 79 (I): N 129.166 129.166 122.795 6.371 RESID 79 (I): HA 4.499 4.499 4.533 -0.034 RESID 79 (I): C 174.295 174.295 175.010 -0.715 RESID 79 (I): CA 60.030 60.030 60.197 -0.167 RESID 79 (I): CB 40.222 40.222 41.511 -1.289 RESID 79 (I): H 9.436 9.436 8.085 1.351 RESID 80 (I): N 128.234 128.234 125.871 2.363 RESID 80 (I): HA 5.253 5.253 4.377 0.876 RESID 80 (I): C 173.449 173.449 174.291 -0.842 RESID 80 (I): CA 56.265 56.265 59.741 -3.476 RESID 80 (I): CB 38.176 38.176 37.085 1.091 RESID 80 (I): H 7.920 7.920 8.252 -0.332 RESID 81 (M): N 124.079 124.079 129.043 -4.964 RESID 81 (M): HA 5.489 5.489 4.619 0.870 RESID 81 (M): C 173.820 173.820 173.857 -0.037 RESID 81 (M): CA 52.889 52.889 54.269 -1.380 RESID 81 (M): CB 36.663 36.663 34.583 2.080 RESID 81 (M): H 9.028 9.028 7.963 1.065 RESID 82 (T): N 108.434 108.434 119.222 -10.788 RESID 82 (T): HA 5.134 5.134 4.494 0.640 RESID 82 (T): C 172.550 172.550 172.549 0.001 RESID 82 (T): CA 60.642 60.642 61.361 -0.719 RESID 82 (T): CB 68.843 68.843 70.866 -2.023 RESID 82 (T): H 7.098 7.098 8.085 -0.987 RESID 83 (A): N 128.991 128.991 124.863 4.128 RESID 83 (A): HA 4.678 4.678 4.765 -0.087 RESID 83 (A): C 177.812 177.812 177.943 -0.131 RESID 83 (A): CA 52.457 52.457 50.991 1.466 RESID 83 (A): CB 19.396 19.396 20.437 -1.041 RESID 83 (A): H 8.590 8.590 8.298 0.292 RESID 84 (H): N 121.904 121.904 115.582 6.322 RESID 84 (H): HA 4.576 4.576 4.289 0.287 RESID 84 (H): C 175.512 175.512 175.727 -0.215 RESID 84 (H): CA 56.674 56.674 57.723 -1.049 RESID 84 (H): CB 29.589 29.589 29.581 0.008 RESID 84 (H): H 8.865 8.865 8.884 -0.019 RESID 85 (S): N 114.679 114.679 115.946 -1.267 RESID 85 (S): HA 4.303 4.303 3.951 0.352 RESID 85 (S): C 174.560 174.560 174.231 0.329 RESID 85 (S): CA 58.970 58.970 59.981 -1.011 RESID 85 (S): CB 62.829 62.829 62.906 -0.077 RESID 85 (S): H 8.016 8.016 7.773 0.243 RESID 86 (D): N 122.325 122.325 123.573 -1.248 RESID 86 (D): HA 4.761 4.761 4.297 0.464 RESID 86 (D): C 176.094 176.094 177.210 -1.116 RESID 86 (D): CA 53.627 53.627 55.517 -1.889 RESID 86 (D): CB 40.942 40.942 40.517 0.425 RESID 86 (D): H 8.054 8.054 8.560 -0.506 RESID 87 (L): N 122.041 122.041 120.285 1.756 RESID 87 (L): HA 4.069 4.069 4.057 0.012 RESID 87 (L): C 177.892 177.892 177.595 0.297 RESID 87 (L): CA 57.182 57.182 57.398 -0.216 RESID 87 (L): CB 42.015 42.015 41.817 0.198 RESID 87 (L): H 8.005 8.005 7.897 0.108 RESID 88 (D): N 118.050 118.050 120.383 -2.333 RESID 88 (D): HA 4.370 4.370 4.264 0.106 RESID 88 (D): C 178.103 178.103 178.014 0.089 RESID 88 (D): CA 56.342 56.342 57.687 -1.345 RESID 88 (D): CB 40.280 40.280 40.056 0.224 RESID 88 (D): H 8.243 8.243 8.566 -0.323 RESID 89 (A): N 122.780 122.780 121.713 1.067 RESID 89 (A): HA 4.038 4.038 4.115 -0.077 RESID 89 (A): C 178.526 178.526 178.579 -0.053 RESID 89 (A): CA 54.655 54.655 54.272 0.383 RESID 89 (A): CB 18.809 18.809 18.310 0.499 RESID 89 (A): H 7.890 7.890 7.774 0.116 RESID 90 (A): N 120.040 120.040 120.493 -0.453 RESID 90 (A): HA 3.254 3.254 3.769 -0.515 RESID 90 (A): C 178.976 178.976 178.943 0.033 RESID 90 (A): CA 55.050 55.050 54.465 0.585 RESID 90 (A): CB 17.725 17.725 18.161 -0.436 RESID 90 (A): H 7.513 7.513 7.776 -0.263 RESID 91 (V): N 116.635 116.635 117.729 -1.094 RESID 91 (V): HA 3.637 3.637 3.833 -0.196 RESID 91 (V): C 178.632 178.632 177.441 1.191 RESID 91 (V): CA 65.971 65.971 65.456 0.515 RESID 91 (V): CB 31.623 31.623 31.732 -0.109 RESID 91 (V): H 7.877 7.877 7.287 0.590 RESID 92 (S): N 115.439 115.439 116.386 -0.947 RESID 92 (S): HA 4.215 4.215 3.998 0.217 RESID 92 (S): C 175.961 175.961 176.633 -0.672 RESID 92 (S): CA 61.401 61.401 61.623 -0.222 RESID 92 (S): CB 62.966 62.966 63.057 -0.091 RESID 92 (S): H 7.912 7.912 7.562 0.350 RESID 93 (A): N 122.647 122.647 124.010 -1.363 RESID 93 (A): HA 3.786 3.786 3.968 -0.182 RESID 93 (A): C 179.293 179.293 179.678 -0.385 RESID 93 (A): CA 55.172 55.172 54.755 0.417 RESID 93 (A): CB 17.161 17.161 17.786 -0.625 RESID 93 (A): H 8.199 8.199 8.116 0.083 RESID 94 (Y): N 117.796 117.796 118.500 -0.704 RESID 94 (Y): HA 4.283 4.283 4.122 0.161 RESID 94 (Y): C 179.954 179.954 178.506 1.448 RESID 94 (Y): CA 61.216 61.216 60.337 0.879 RESID 94 (Y): CB 37.716 37.716 37.596 0.120 RESID 94 (Y): H 8.065 8.065 7.451 0.614 RESID 95 (Q): N 120.057 120.057 116.602 3.455 RESID 95 (Q): HA 4.005 4.005 4.066 -0.061 RESID 95 (Q): C 177.680 177.680 178.211 -0.531 RESID 95 (Q): CA 58.471 58.471 58.000 0.471 RESID 95 (Q): CB 28.334 28.334 28.567 -0.233 RESID 95 (Q): H 8.513 8.513 7.612 0.901 RESID 96 (Q): N 115.323 115.323 117.232 -1.909 RESID 96 (Q): HA 4.321 4.321 4.297 0.024 RESID 96 (Q): C 175.538 175.538 176.525 -0.987 RESID 96 (Q): CA 55.379 55.379 56.193 -0.813 RESID 96 (Q): CB 28.915 28.915 29.706 -0.791 RESID 96 (Q): H 7.774 7.774 7.761 0.013 RESID 97 (G): N 104.173 104.173 105.673 -1.500 RESID 97 (G): C 175.168 175.168 173.983 1.185 RESID 97 (G): CA 45.491 45.491 44.697 0.794 RESID 97 (G): H 7.576 7.576 7.660 -0.084 RESID 98 (A): N 123.484 123.484 121.554 1.930 RESID 98 (A): HA 4.266 4.266 4.306 -0.040 RESID 98 (A): C 176.067 176.067 176.580 -0.513 RESID 98 (A): CA 53.008 53.008 52.554 0.454 RESID 98 (A): CB 18.556 18.556 19.950 -1.394 RESID 98 (A): H 8.358 8.358 7.771 0.587 RESID 99 (F): N 123.551 123.551 120.974 2.577 RESID 99 (F): HA 4.259 4.259 4.634 -0.375 RESID 99 (F): C 175.432 175.432 175.509 -0.077 RESID 99 (F): CA 60.274 60.274 59.904 0.370 RESID 99 (F): CB 40.375 40.375 41.257 -0.882 RESID 99 (F): H 9.477 9.477 8.313 1.164 RESID 100 (D): N 110.678 110.678 114.644 -3.966 RESID 100 (D): HA 4.547 4.547 5.018 -0.471 RESID 100 (D): C 173.053 173.053 173.787 -0.734 RESID 100 (D): CA 52.527 52.527 54.069 -1.542 RESID 100 (D): CB 44.789 44.789 43.772 1.017 RESID 100 (D): H 7.683 7.683 8.193 -0.510 RESID 101 (Y): N 122.174 122.174 121.668 0.506 RESID 101 (Y): HA 5.425 5.425 5.173 0.252 RESID 101 (Y): C 172.550 172.550 174.492 -1.942 RESID 101 (Y): CA 55.865 55.865 56.650 -0.785 RESID 101 (Y): CB 41.760 41.760 39.341 2.419 RESID 101 (Y): H 9.874 9.874 8.728 1.146 RESID 102 (L): N 129.337 129.337 130.743 -1.406 RESID 102 (L): HA 4.677 4.677 4.605 0.072 RESID 102 (L): CA 50.418 50.418 50.513 -0.095 RESID 102 (L): CB 45.066 45.066 42.340 2.726 RESID 102 (L): H 8.974 8.974 7.730 1.244 RESID 103 (P): HA 4.552 4.552 4.315 0.237 RESID 103 (P): C 176.067 176.067 175.443 0.624 RESID 103 (P): CA 61.951 61.951 62.346 -0.395 RESID 103 (P): CB 31.829 31.829 32.541 -0.712 RESID 104 (K): N 118.403 118.403 116.276 2.127 RESID 104 (K): HA 4.459 4.459 5.028 -0.569 RESID 104 (K): CA 53.204 53.204 53.492 -0.288 RESID 104 (K): CB 34.500 34.500 32.177 2.323 RESID 104 (K): H 8.013 8.013 8.458 -0.445 RESID 105 (P): HA 4.258 4.258 4.625 -0.367 RESID 105 (P): C 174.930 174.930 175.842 -0.912 RESID 105 (P): CA 62.213 62.213 63.281 -1.067 RESID 105 (P): CB 34.151 34.151 32.011 2.140 RESID 106 (F): N 116.796 116.796 118.083 -1.287 RESID 106 (F): HA 5.169 5.169 4.704 0.465 RESID 106 (F): C 175.194 175.194 173.841 1.353 RESID 106 (F): CA 53.244 53.244 55.372 -2.128 RESID 106 (F): CB 40.477 40.477 40.709 -0.231 RESID 106 (F): H 7.399 7.399 7.440 -0.041 RESID 107 (D): N 122.212 122.212 123.243 -1.031 RESID 107 (D): HA 4.823 4.823 4.838 -0.015 RESID 107 (D): C 177.812 177.812 177.066 0.746 RESID 107 (D): CA 53.392 53.392 53.736 -0.344 RESID 107 (D): CB 42.455 42.455 41.603 0.852 RESID 107 (D): H 9.047 9.047 8.590 0.457 RESID 108 (I): N 127.963 127.963 122.357 5.606 RESID 108 (I): HA 3.949 3.949 3.821 0.128 RESID 108 (I): C 176.226 176.226 176.732 -0.506 RESID 108 (I): CA 63.105 63.105 64.123 -1.018 RESID 108 (I): CB 37.665 37.665 37.484 0.181 RESID 108 (I): H 8.898 8.898 8.346 0.552 RESID 109 (D): N 119.804 119.804 121.145 -1.341 RESID 109 (D): HA 4.393 4.393 4.304 0.089 RESID 109 (D): C 179.848 179.848 178.513 1.335 RESID 109 (D): CA 57.483 57.483 58.397 -0.914 RESID 109 (D): CB 39.986 39.986 40.510 -0.524 RESID 109 (D): H 8.098 8.098 8.508 -0.410 RESID 110 (E): N 121.667 121.667 118.522 3.145 RESID 110 (E): HA 4.085 4.085 4.356 -0.271 RESID 110 (E): C 178.976 178.976 178.195 0.781 RESID 110 (E): CA 58.790 58.790 58.298 0.492 RESID 110 (E): CB 29.330 29.330 29.656 -0.326 RESID 110 (E): H 8.059 8.059 8.371 -0.312 RESID 111 (A): N 122.208 122.208 123.505 -1.297 RESID 111 (A): HA 3.758 3.758 4.184 -0.426 RESID 111 (A): C 178.605 178.605 179.548 -0.943 RESID 111 (A): CA 55.320 55.320 55.202 0.118 RESID 111 (A): CB 18.174 18.174 18.397 -0.223 RESID 111 (A): H 7.903 7.903 7.481 0.422 RESID 112 (V): N 116.429 116.429 117.740 -1.311 RESID 112 (V): HA 3.194 3.194 3.628 -0.434 RESID 112 (V): C 177.230 177.230 178.075 -0.845 RESID 112 (V): CA 67.154 67.154 67.134 0.020 RESID 112 (V): CB 31.538 31.538 31.268 0.270 RESID 112 (V): H 8.032 8.032 8.337 -0.305 RESID 113 (A): N 120.198 120.198 120.703 -0.505 RESID 113 (A): HA 4.159 4.159 4.268 -0.109 RESID 113 (A): C 180.589 180.589 179.369 1.220 RESID 113 (A): CA 54.902 54.902 54.352 0.550 RESID 113 (A): CB 17.980 17.980 18.750 -0.770 RESID 113 (A): H 7.723 7.723 7.570 0.153 RESID 114 (L): N 120.742 120.742 120.278 0.464 RESID 114 (L): HA 4.102 4.102 4.226 -0.124 RESID 114 (L): C 178.605 178.605 178.315 0.290 RESID 114 (L): CA 58.181 58.181 57.342 0.839 RESID 114 (L): CB 42.032 42.032 42.105 -0.073 RESID 114 (L): H 7.928 7.928 7.775 0.153 RESID 115 (V): N 119.478 119.478 119.399 0.079 RESID 115 (V): HA 3.250 3.250 3.601 -0.351 RESID 115 (V): C 177.548 177.548 178.135 -0.587 RESID 115 (V): CA 67.168 67.168 66.082 1.086 RESID 115 (V): CB 30.760 30.760 30.955 -0.195 RESID 115 (V): H 7.846 7.846 8.261 -0.415 RESID 116 (E): N 117.570 117.570 117.714 -0.144 RESID 116 (E): HA 3.809 3.809 4.149 -0.340 RESID 116 (E): C 179.557 179.557 178.937 0.620 RESID 116 (E): CA 59.974 59.974 58.560 1.414 RESID 116 (E): CB 29.084 29.084 29.023 0.062 RESID 116 (E): H 8.462 8.462 8.008 0.454 RESID 117 (R): N 120.263 120.263 120.142 0.121 RESID 117 (R): HA 4.109 4.109 4.070 0.039 RESID 117 (R): C 178.500 178.500 178.359 0.141 RESID 117 (R): CA 59.411 59.411 59.629 -0.218 RESID 117 (R): CB 30.414 30.414 30.251 0.163 RESID 117 (R): H 8.090 8.090 7.674 0.416 RESID 118 (A): N 122.157 122.157 119.764 2.393 RESID 118 (A): HA 3.467 3.467 4.374 -0.907 RESID 118 (A): C 178.632 178.632 179.946 -1.314 RESID 118 (A): CA 54.739 54.739 54.404 0.335 RESID 118 (A): CB 18.280 18.280 18.194 0.087 RESID 118 (A): H 8.005 8.005 7.188 0.817 RESID 119 (I): N 115.429 115.429 119.258 -3.829 RESID 119 (I): HA 3.706 3.706 3.790 -0.084 RESID 119 (I): C 177.442 177.442 177.497 -0.055 RESID 119 (I): CA 63.910 63.910 64.692 -0.782 RESID 119 (I): CB 37.939 37.939 37.644 0.295 RESID 119 (I): H 7.788 7.788 7.493 0.295 RESID 120 (S): N 114.902 114.902 114.664 0.238 RESID 120 (S): HA 4.285 4.285 4.040 0.244 RESID 120 (S): C 175.142 175.142 176.463 -1.321 RESID 120 (S): CA 59.871 59.871 61.298 -1.427 RESID 120 (S): CB 63.522 63.522 63.387 0.135 RESID 120 (S): H 7.881 7.881 8.361 -0.480 RESID 121 (H): N 119.927 119.927 122.083 -2.156 RESID 121 (H): HA 4.439 4.439 4.255 0.184 RESID 121 (H): C 174.957 174.957 175.888 -0.931 RESID 121 (H): CA 57.362 57.362 58.584 -1.222 RESID 121 (H): CB 29.496 29.496 30.204 -0.708 RESID 121 (H): H 7.960 7.960 7.925 0.035 RESID 122 (Y): N 118.745 118.745 118.495 0.250 RESID 122 (Y): HA 4.455 4.455 4.615 -0.160 RESID 122 (Y): C 175.353 175.353 175.481 -0.128 RESID 122 (Y): CA 58.528 58.528 56.782 1.746 RESID 122 (Y): CB 38.726 38.726 36.753 1.973 RESID 122 (Y): H 7.776 7.776 7.410 0.366 RESID 123 (Q): N 121.424 121.424 120.458 0.966 RESID 123 (Q): HA 4.294 4.294 4.039 0.255 RESID 123 (Q): C 174.560 174.560 176.056 -1.496 RESID 123 (Q): CA 55.658 55.658 56.301 -0.643 RESID 123 (Q): CB 29.877 29.877 29.561 0.316 RESID 123 (Q): H 7.904 7.904 7.651 0.253 N HA C CA CB H RESID 3 (R): 1.808 0.300 1.213 -0.904 1.010 -0.412 RESID 4 (G): -0.370 ----- -0.616 0.679 ----- -0.301 RESID 5 (I): 1.372 0.543 0.849 -0.555 0.366 1.670 RESID 6 (V): 3.050 0.488 -0.400 -2.115 1.588 1.033 RESID 7 (W): -1.142 0.867 -0.262 -1.194 2.697 0.347 RESID 8 (V): -2.256 0.682 -0.627 -0.488 3.029 0.227 RESID 9 (V): -1.801 0.752 -1.067 -2.502 1.175 1.293 RESID 10 (D): -3.094 -0.746 0.458 1.952 -0.476 -0.365 RESID 11 (D): 1.508 -0.289 0.276 2.073 -1.420 0.718 RESID 12 (D): 1.776 -0.007 1.553 -1.280 -2.525 2.462 RESID 13 (S): 3.459 -0.528 -0.011 0.585 -0.838 0.254 RESID 14 (S): -0.191 0.022 0.323 -0.007 -0.459 0.669 RESID 15 (I): 3.789 -0.133 0.230 -0.666 -0.329 -1.253 RESID 16 (R): -4.177 -0.362 -0.745 2.372 0.133 -0.793 RESID 17 (W): -4.933 0.129 0.529 -0.950 0.158 -0.287 RESID 18 (V): 0.708 0.838 1.240 0.663 1.490 0.530 RESID 19 (L): -0.063 0.013 -1.390 0.579 1.202 0.649 RESID 20 (E): -0.739 -0.165 0.108 1.251 -0.911 0.134 RESID 21 (R): -3.674 -0.003 1.213 -0.166 1.096 -0.880 RESID 22 (A): 0.426 0.173 1.205 -0.172 0.872 0.531 RESID 23 (L): -1.652 -0.010 -0.272 0.426 -1.671 1.463 RESID 24 (A): 1.756 0.644 3.390 0.039 -0.500 -0.322 RESID 25 (G): 1.081 ----- -1.184 0.965 ----- 0.252 RESID 26 (A): -0.959 0.253 ----- -0.941 -0.664 -0.437 RESID 27 (G): 0.692 ----- -0.480 0.518 ----- -0.424 RESID 28 (L): -1.249 0.351 -1.461 -0.820 0.449 0.181 RESID 29 (T): 0.145 0.194 -0.265 -0.927 0.301 0.471 RESID 30 (C): 0.140 1.370 -0.045 -1.276 1.780 0.301 RESID 31 (T): 0.304 -0.105 -0.355 0.083 -0.309 0.067 RESID 32 (T): 1.179 0.780 0.075 -0.293 -0.171 0.336 RESID 33 (F): -0.910 0.003 -0.878 -2.089 2.618 0.202 RESID 34 (E): 3.109 -0.033 0.775 -0.094 0.449 0.830 RESID 35 (N): -5.987 -0.048 -1.392 0.826 0.666 -0.447 RESID 36 (G): -2.115 ----- -1.085 0.236 ----- 0.297 RESID 37 (N): 0.972 0.061 1.343 0.428 -0.551 0.192 RESID 38 (E): 0.420 0.190 0.633 -0.385 1.104 0.008 RESID 39 (V): -0.887 -0.018 -1.096 -0.151 0.093 -0.355 RESID 40 (L): -2.710 0.104 1.533 -0.034 0.620 -0.297 RESID 41 (A): 0.242 0.260 1.171 -0.237 -0.063 -0.063 RESID 42 (A): 1.846 0.063 0.649 1.072 1.188 0.380 RESID 43 (L): -0.595 0.684 -1.249 -2.661 0.769 -0.039 RESID 44 (A): 0.914 0.162 -0.734 0.047 -0.462 -0.543 RESID 45 (S): -4.181 0.427 -2.050 -1.697 1.523 -0.131 RESID 46 (K): 4.618 0.018 -1.302 -0.039 0.543 -0.543 RESID 47 (T): -2.011 -0.143 ----- -0.260 0.709 -0.438 RESID 48 (P): ----- -0.169 -2.634 -1.365 -1.940 ----- RESID 49 (D): -2.448 -0.192 0.895 2.702 0.246 0.370 RESID 50 (V): -3.063 -0.148 -1.591 -0.845 0.169 -0.032 RESID 51 (L): 1.573 -0.024 -0.847 -1.367 0.509 -0.246 RESID 52 (L): 4.594 -0.179 -1.293 0.727 0.061 1.260 RESID 53 (S): -0.379 0.506 0.058 -0.179 -0.204 1.244 RESID 54 (D): 7.139 0.192 -0.615 1.506 0.630 -0.117 RESID 55 (I): -1.176 -0.134 0.046 4.234 0.332 0.033 RESID 56 (R): -5.725 0.279 -2.325 0.489 -0.483 1.240 RESID 57 (M): 5.945 -0.180 ----- -0.155 0.371 -0.395 RESID 58 (P): ----- -0.054 -0.462 -1.188 -0.320 ----- RESID 59 (G): 4.060 ----- -1.137 -0.038 ----- 0.201 RESID 60 (M): 6.360 -0.263 -0.990 0.176 0.578 -0.348 RESID 61 (D): 9.915 -0.139 0.608 -0.593 0.432 0.487 RESID 62 (G): -1.622 ----- 0.147 0.774 ----- 1.632 RESID 63 (L): 0.304 0.170 1.110 0.713 -1.616 0.276 RESID 64 (A): 4.512 0.024 2.725 0.316 -0.207 0.367 RESID 65 (L): 1.723 -0.208 -0.764 1.355 -0.982 0.547 RESID 66 (L): 1.750 -0.196 -0.982 1.609 -0.045 0.548 RESID 67 (K): -0.973 0.022 1.095 1.195 0.341 0.051 RESID 68 (Q): -1.914 0.014 1.107 -0.163 -0.254 0.280 RESID 69 (I): 5.444 0.321 -0.234 1.590 0.267 1.429 RESID 70 (K): -1.436 0.005 -0.081 -1.720 -0.499 1.017 RESID 71 (Q): 0.018 -0.168 -0.882 1.090 -0.253 -0.495 RESID 72 (R): -2.237 -0.121 -0.753 0.325 1.352 -0.878 RESID 73 (H): 4.566 -0.024 ----- -0.267 1.590 1.310 RESID 74 (P): ----- 0.111 1.541 1.369 -0.013 ----- RESID 75 (M): -2.386 -0.089 0.830 -0.598 -0.234 0.544 RESID 76 (L): 3.258 -0.191 ----- 2.367 -1.977 -0.024 RESID 77 (P): ----- -0.045 -0.319 0.024 0.395 ----- RESID 78 (V): 0.737 0.730 1.055 -0.701 -1.490 0.257 RESID 79 (I): 6.371 -0.034 -0.715 -0.167 -1.289 1.351 RESID 80 (I): 2.363 0.876 -0.842 -3.476 1.091 -0.332 RESID 81 (M): -4.964 0.870 -0.037 -1.380 2.080 1.065 RESID 82 (T): -10.788 0.640 0.001 -0.719 -2.023 -0.987 RESID 83 (A): 4.128 -0.087 -0.131 1.466 -1.041 0.292 RESID 84 (H): 6.322 0.287 -0.215 -1.049 0.008 -0.019 RESID 85 (S): -1.267 0.352 0.329 -1.011 -0.077 0.243 RESID 86 (D): -1.248 0.464 -1.116 -1.889 0.425 -0.506 RESID 87 (L): 1.756 0.012 0.297 -0.216 0.198 0.108 RESID 88 (D): -2.333 0.106 0.089 -1.345 0.224 -0.323 RESID 89 (A): 1.067 -0.077 -0.053 0.383 0.499 0.116 RESID 90 (A): -0.453 -0.515 0.033 0.585 -0.436 -0.263 RESID 91 (V): -1.094 -0.196 1.191 0.515 -0.109 0.590 RESID 92 (S): -0.947 0.217 -0.672 -0.222 -0.091 0.350 RESID 93 (A): -1.363 -0.182 -0.385 0.417 -0.625 0.083 RESID 94 (Y): -0.704 0.161 1.448 0.879 0.120 0.614 RESID 95 (Q): 3.455 -0.061 -0.531 0.471 -0.233 0.901 RESID 96 (Q): -1.909 0.024 -0.987 -0.813 -0.791 0.013 RESID 97 (G): -1.500 ----- 1.185 0.794 ----- -0.084 RESID 98 (A): 1.930 -0.040 -0.513 0.454 -1.394 0.587 RESID 99 (F): 2.577 -0.375 -0.077 0.370 -0.882 1.164 RESID 100 (D): -3.966 -0.471 -0.734 -1.542 1.017 -0.510 RESID 101 (Y): 0.506 0.252 -1.942 -0.785 2.419 1.146 RESID 102 (L): -1.406 0.072 ----- -0.095 2.726 1.244 RESID 103 (P): ----- 0.237 0.624 -0.395 -0.712 ----- RESID 104 (K): 2.127 -0.569 ----- -0.288 2.323 -0.445 RESID 105 (P): ----- -0.367 -0.912 -1.067 2.140 ----- RESID 106 (F): -1.287 0.465 1.353 -2.128 -0.231 -0.041 RESID 107 (D): -1.031 -0.015 0.746 -0.344 0.852 0.457 RESID 108 (I): 5.606 0.128 -0.506 -1.018 0.181 0.552 RESID 109 (D): -1.341 0.089 1.335 -0.914 -0.524 -0.410 RESID 110 (E): 3.145 -0.271 0.781 0.492 -0.326 -0.312 RESID 111 (A): -1.297 -0.426 -0.943 0.118 -0.223 0.422 RESID 112 (V): -1.311 -0.434 -0.845 0.020 0.270 -0.305 RESID 113 (A): -0.505 -0.109 1.220 0.550 -0.770 0.153 RESID 114 (L): 0.464 -0.124 0.290 0.839 -0.073 0.153 RESID 115 (V): 0.079 -0.351 -0.587 1.086 -0.195 -0.415 RESID 116 (E): -0.144 -0.340 0.620 1.414 0.062 0.454 RESID 117 (R): 0.121 0.039 0.141 -0.218 0.163 0.416 RESID 118 (A): 2.393 -0.907 -1.314 0.335 0.087 0.817 RESID 119 (I): -3.829 -0.084 -0.055 -0.782 0.295 0.295 RESID 120 (S): 0.238 0.244 -1.321 -1.427 0.135 -0.480 RESID 121 (H): -2.156 0.184 -0.931 -1.222 -0.708 0.035 RESID 122 (Y): 0.250 -0.160 -0.128 1.746 1.973 0.366 RESID 123 (Q): 0.966 0.255 -1.496 -0.643 0.316 0.253 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 115 Average Difference: -0.236 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 129 Average Difference: -0.070 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 115 Average Difference: 0.102 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 122 Average Difference: 0.052 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 115 Average Difference: -0.158 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 115 Average Difference: -0.231 +/- 0.634 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.721 -0.268 RESID 2 (Q): C 174.930 174.930 173.796 1.134 RESID 2 (Q): CA 55.627 55.627 55.386 0.241 RESID 2 (Q): CB 29.312 29.312 30.852 -1.540 RESID 3 (R): N 121.349 121.349 121.387 -0.038 RESID 3 (R): HA 4.390 4.390 4.415 -0.025 RESID 3 (R): C 175.723 175.723 173.843 1.880 RESID 3 (R): CA 56.041 56.041 56.161 -0.120 RESID 3 (R): CB 31.395 31.395 32.604 -1.209 RESID 3 (R): H 8.451 8.451 8.636 -0.185 RESID 4 (G): N 107.889 107.889 112.374 -4.485 RESID 4 (G): C 171.122 171.122 172.238 -1.116 RESID 4 (G): CA 45.333 45.333 44.885 0.448 RESID 4 (G): H 8.037 8.037 8.375 -0.338 RESID 5 (I): N 122.674 122.674 120.802 1.872 RESID 5 (I): HA 4.731 4.731 3.935 0.796 RESID 5 (I): C 175.459 175.459 174.710 0.749 RESID 5 (I): CA 60.614 60.614 62.441 -1.827 RESID 5 (I): CB 39.535 39.535 37.927 1.608 RESID 5 (I): H 9.605 9.605 8.424 1.181 RESID 6 (V): N 127.532 127.532 128.161 -0.629 RESID 6 (V): HA 4.892 4.892 4.374 0.518 RESID 6 (V): C 174.110 174.110 174.571 -0.461 RESID 6 (V): CA 59.255 59.255 60.924 -1.669 RESID 6 (V): CB 34.530 34.530 32.121 2.409 RESID 6 (V): H 9.135 9.135 8.071 1.064 RESID 7 (W): N 127.409 127.409 128.668 -1.259 RESID 7 (W): HA 6.447 6.447 4.859 1.588 RESID 7 (W): C 175.089 175.089 174.774 0.315 RESID 7 (W): CA 52.797 52.797 54.558 -1.761 RESID 7 (W): CB 33.255 33.255 30.214 3.041 RESID 7 (W): H 8.544 8.544 8.117 0.427 RESID 8 (V): N 122.270 122.270 124.698 -2.428 RESID 8 (V): HA 5.135 5.135 4.458 0.677 RESID 8 (V): C 173.820 173.820 174.219 -0.399 RESID 8 (V): CA 60.457 60.457 61.708 -1.251 RESID 8 (V): CB 35.893 35.893 33.589 2.304 RESID 8 (V): H 8.643 8.643 8.179 0.464 RESID 9 (V): N 126.806 126.806 128.964 -2.158 RESID 9 (V): HA 5.192 5.192 4.399 0.793 RESID 9 (V): C 172.550 172.550 174.163 -1.613 RESID 9 (V): CA 58.384 58.384 61.130 -2.747 RESID 9 (V): CB 34.135 34.135 32.856 1.279 RESID 9 (V): H 9.113 9.113 8.587 0.526 RESID 10 (D): N 125.011 125.011 125.934 -0.923 RESID 10 (D): HA 4.554 4.554 4.713 -0.159 RESID 10 (D): C 174.877 174.877 174.129 0.748 RESID 10 (D): CA 55.066 55.066 53.042 2.024 RESID 10 (D): CB 44.131 44.131 43.417 0.714 RESID 10 (D): H 7.881 7.881 8.123 -0.242 RESID 11 (D): N 124.048 124.048 120.593 3.455 RESID 11 (D): HA 4.613 4.613 4.865 -0.252 RESID 11 (D): C 175.089 175.089 174.439 0.650 RESID 11 (D): CA 55.346 55.346 53.532 1.814 RESID 11 (D): CB 39.583 39.583 40.140 -0.557 RESID 11 (D): H 9.166 9.166 8.580 0.586 RESID 12 (D): N 125.165 125.165 122.568 2.597 RESID 12 (D): HA 4.757 4.757 4.798 -0.041 RESID 12 (D): C 176.993 176.993 176.297 0.696 RESID 12 (D): CA 53.112 53.112 54.528 -1.416 RESID 12 (D): CB 41.072 41.072 43.488 -2.416 RESID 12 (D): H 10.290 10.290 7.679 2.611 RESID 13 (S): N 123.818 123.818 120.465 3.353 RESID 13 (S): HA 3.719 3.719 4.102 -0.383 RESID 13 (S): C 176.146 176.146 175.772 0.374 RESID 13 (S): CA 61.341 61.341 61.081 0.260 RESID 13 (S): CB 62.638 62.638 63.288 -0.650 RESID 13 (S): H 8.993 8.993 8.813 0.180 RESID 14 (S): N 118.714 118.714 118.515 0.199 RESID 14 (S): HA 4.322 4.322 4.374 -0.052 RESID 14 (S): C 176.411 176.411 175.982 0.429 RESID 14 (S): CA 61.717 61.717 61.535 0.182 RESID 14 (S): CB 62.554 62.554 63.032 -0.478 RESID 14 (S): H 8.499 8.499 8.133 0.366 RESID 15 (I): N 122.822 122.822 119.315 3.507 RESID 15 (I): HA 3.972 3.972 3.710 0.262 RESID 15 (I): C 177.786 177.786 178.312 -0.526 RESID 15 (I): CA 60.784 60.784 63.455 -2.671 RESID 15 (I): CB 36.016 36.016 36.501 -0.485 RESID 15 (I): H 7.011 7.011 8.020 -1.009 RESID 16 (R): N 116.580 116.580 118.601 -2.021 RESID 16 (R): HA 3.711 3.711 4.160 -0.449 RESID 16 (R): C 177.336 177.336 178.744 -1.408 RESID 16 (R): CA 61.632 61.632 59.415 2.217 RESID 16 (R): CB 30.520 30.520 30.066 0.455 RESID 16 (R): H 7.370 7.370 7.846 -0.476 RESID 17 (W): N 116.893 116.893 122.738 -5.845 RESID 17 (W): HA 4.481 4.481 4.392 0.089 RESID 17 (W): C 178.394 178.394 177.715 0.679 RESID 17 (W): CA 60.482 60.482 61.500 -1.018 RESID 17 (W): CB 29.372 29.372 29.519 -0.147 RESID 17 (W): H 8.020 8.020 8.239 -0.219 RESID 18 (V): N 116.799 116.799 117.372 -0.573 RESID 18 (V): HA 3.662 3.662 2.731 0.931 RESID 18 (V): C 179.161 179.161 177.832 1.329 RESID 18 (V): CA 65.858 65.858 65.371 0.487 RESID 18 (V): CB 31.792 31.792 30.311 1.481 RESID 18 (V): H 8.085 8.085 8.310 -0.225 RESID 19 (L): N 119.595 119.595 120.653 -1.058 RESID 19 (L): HA 4.083 4.083 3.885 0.198 RESID 19 (L): C 177.759 177.759 178.645 -0.886 RESID 19 (L): CA 57.971 57.971 57.872 0.099 RESID 19 (L): CB 41.863 41.863 41.474 0.389 RESID 19 (L): H 8.035 8.035 7.396 0.639 RESID 20 (E): N 120.318 120.318 119.599 0.719 RESID 20 (E): HA 4.007 4.007 3.804 0.203 RESID 20 (E): C 178.500 178.500 179.109 -0.609 RESID 20 (E): CA 60.567 60.567 59.828 0.739 RESID 20 (E): CB 29.073 29.073 29.457 -0.384 RESID 20 (E): H 8.417 8.417 7.731 0.686 RESID 21 (R): N 115.981 115.981 118.119 -2.138 RESID 21 (R): HA 3.898 3.898 3.920 -0.022 RESID 21 (R): C 179.769 179.769 177.920 1.849 RESID 21 (R): CA 58.491 58.491 58.739 -0.247 RESID 21 (R): CB 29.966 29.966 29.884 0.082 RESID 21 (R): H 7.579 7.579 7.910 -0.331 RESID 22 (A): N 122.267 122.267 121.703 0.564 RESID 22 (A): HA 4.110 4.110 4.089 0.021 RESID 22 (A): C 180.456 180.456 179.142 1.314 RESID 22 (A): CA 54.643 54.643 54.562 0.081 RESID 22 (A): CB 19.225 19.225 18.993 0.232 RESID 22 (A): H 7.933 7.933 7.587 0.346 RESID 23 (L): N 118.139 118.139 119.746 -1.607 RESID 23 (L): HA 4.005 4.005 3.869 0.136 RESID 23 (L): C 178.843 178.843 179.420 -0.577 RESID 23 (L): CA 57.765 57.765 57.855 -0.090 RESID 23 (L): CB 39.919 39.919 41.421 -1.502 RESID 23 (L): H 8.855 8.855 8.595 0.260 RESID 24 (A): N 122.164 122.164 119.762 2.402 RESID 24 (A): HA 4.665 4.665 4.043 0.622 RESID 24 (A): C 183.206 183.206 179.498 3.708 RESID 24 (A): CA 54.812 54.812 54.474 0.338 RESID 24 (A): CB 17.820 17.820 18.328 -0.508 RESID 24 (A): H 8.238 8.238 7.953 0.285 RESID 25 (G): N 106.903 106.903 105.388 1.515 RESID 25 (G): C 174.375 174.375 175.226 -0.851 RESID 25 (G): CA 46.550 46.550 45.617 0.933 RESID 25 (G): H 7.907 7.907 7.703 0.204 RESID 26 (A): N 121.832 121.832 122.770 -0.938 RESID 26 (A): HA 4.505 4.505 4.662 -0.157 RESID 26 (A): CA 51.585 51.585 51.296 0.289 RESID 26 (A): CB 18.799 18.799 19.109 -0.310 RESID 26 (A): H 7.316 7.316 7.778 -0.462 RESID 27 (G): N 106.146 106.146 106.863 -0.717 RESID 27 (G): C 174.057 174.057 174.418 -0.361 RESID 27 (G): CA 45.333 45.333 45.063 0.270 RESID 27 (G): H 7.868 7.868 7.894 -0.026 RESID 28 (L): N 120.273 120.273 121.643 -1.370 RESID 28 (L): HA 4.575 4.575 4.203 0.372 RESID 28 (L): C 175.988 175.988 177.203 -1.215 RESID 28 (L): CA 53.881 53.881 54.776 -0.895 RESID 28 (L): CB 42.540 42.540 41.825 0.715 RESID 28 (L): H 7.659 7.659 7.540 0.119 RESID 29 (T): N 118.173 118.173 118.692 -0.519 RESID 29 (T): HA 4.346 4.346 4.188 0.158 RESID 29 (T): C 173.344 173.344 173.786 -0.442 RESID 29 (T): CA 62.598 62.598 63.894 -1.296 RESID 29 (T): CB 69.423 69.423 69.310 0.113 RESID 29 (T): H 8.562 8.562 8.274 0.288 RESID 30 (C): N 128.450 128.450 126.995 1.455 RESID 30 (C): HA 6.012 6.012 4.717 1.295 RESID 30 (C): C 173.978 173.978 174.093 -0.115 RESID 30 (C): CA 56.424 56.424 57.793 -1.369 RESID 30 (C): CB 29.615 29.615 29.087 0.528 RESID 30 (C): H 9.035 9.035 8.603 0.432 RESID 31 (T): N 126.377 126.377 123.684 2.693 RESID 31 (T): HA 4.442 4.442 4.545 -0.103 RESID 31 (T): C 172.683 172.683 172.443 0.240 RESID 31 (T): CA 61.956 61.956 61.535 0.421 RESID 31 (T): CB 70.624 70.624 71.999 -1.375 RESID 31 (T): H 8.510 8.510 8.371 0.139 RESID 32 (T): N 115.988 115.988 113.365 2.623 RESID 32 (T): HA 5.454 5.454 4.806 0.648 RESID 32 (T): C 172.259 172.259 172.111 0.148 RESID 32 (T): CA 59.101 59.101 60.353 -1.252 RESID 32 (T): CB 71.173 71.173 71.316 -0.143 RESID 32 (T): H 8.301 8.301 7.613 0.688 RESID 33 (F): N 117.690 117.690 121.601 -3.911 RESID 33 (F): HA 4.723 4.723 4.679 0.044 RESID 33 (F): C 174.507 174.507 174.954 -0.447 RESID 33 (F): CA 56.504 56.504 58.026 -1.522 RESID 33 (F): CB 43.589 43.589 40.662 2.927 RESID 33 (F): H 8.834 8.834 8.713 0.121 RESID 34 (E): N 118.296 118.296 115.350 2.946 RESID 34 (E): HA 4.451 4.451 4.475 -0.024 RESID 34 (E): C 174.957 174.957 174.095 0.862 RESID 34 (E): CA 56.661 56.661 56.726 -0.065 RESID 34 (E): CB 31.792 31.792 31.071 0.721 RESID 34 (E): H 9.096 9.096 8.238 0.858 RESID 35 (N): N 108.486 108.486 114.812 -6.326 RESID 35 (N): HA 4.960 4.960 5.024 -0.064 RESID 35 (N): C 175.353 175.353 176.620 -1.267 RESID 35 (N): CA 52.364 52.364 51.876 0.488 RESID 35 (N): CB 40.932 40.932 41.484 -0.552 RESID 35 (N): H 7.286 7.286 7.816 -0.530 RESID 36 (G): N 105.329 105.329 107.996 -2.667 RESID 36 (G): C 174.586 174.586 175.758 -1.172 RESID 36 (G): CA 47.533 47.533 47.312 0.221 RESID 36 (G): H 9.369 9.369 8.981 0.388 RESID 37 (N): N 120.396 120.396 118.892 1.504 RESID 37 (N): HA 4.362 4.362 4.300 0.062 RESID 37 (N): C 178.791 178.791 177.527 1.264 RESID 37 (N): CA 56.843 56.843 56.234 0.609 RESID 37 (N): CB 37.716 37.716 38.026 -0.310 RESID 37 (N): H 8.440 8.440 8.471 -0.031 RESID 38 (E): N 119.334 119.334 119.475 -0.141 RESID 38 (E): HA 4.058 4.058 3.886 0.172 RESID 38 (E): C 179.372 179.372 178.817 0.555 RESID 38 (E): CA 58.790 58.790 58.957 -0.167 RESID 38 (E): CB 30.692 30.692 29.476 1.216 RESID 38 (E): H 8.063 8.063 7.702 0.361 RESID 39 (V): N 119.047 119.047 119.911 -0.864 RESID 39 (V): HA 2.599 2.599 2.858 -0.259 RESID 39 (V): C 176.807 176.807 178.075 -1.268 RESID 39 (V): CA 65.222 65.222 65.528 -0.306 RESID 39 (V): CB 31.078 31.078 31.008 0.070 RESID 39 (V): H 6.844 6.844 7.274 -0.430 RESID 40 (L): N 118.385 118.385 121.285 -2.900 RESID 40 (L): HA 3.929 3.929 3.928 0.001 RESID 40 (L): C 179.584 179.584 178.481 1.103 RESID 40 (L): CA 57.943 57.943 58.190 -0.247 RESID 40 (L): CB 40.932 40.932 40.106 0.826 RESID 40 (L): H 7.715 7.715 8.111 -0.396 RESID 41 (A): N 120.091 120.091 120.079 0.012 RESID 41 (A): HA 4.158 4.158 3.838 0.320 RESID 41 (A): C 180.562 180.562 178.951 1.611 RESID 41 (A): CA 54.717 54.717 54.832 -0.115 RESID 41 (A): CB 17.853 17.853 17.953 -0.100 RESID 41 (A): H 7.671 7.671 7.691 -0.020 RESID 42 (A): N 122.650 122.650 120.631 2.019 RESID 42 (A): HA 4.221 4.221 4.216 0.005 RESID 42 (A): C 180.166 180.166 179.631 0.535 RESID 42 (A): CA 54.974 54.974 54.092 0.882 RESID 42 (A): CB 19.488 19.488 18.090 1.398 RESID 42 (A): H 7.573 7.573 7.069 0.504 RESID 43 (L): N 119.321 119.321 120.745 -1.424 RESID 43 (L): HA 5.260 5.260 4.604 0.656 RESID 43 (L): C 177.389 177.389 179.473 -2.084 RESID 43 (L): CA 55.446 55.446 57.916 -2.470 RESID 43 (L): CB 42.879 42.879 42.168 0.711 RESID 43 (L): H 8.289 8.289 8.401 -0.112 RESID 44 (A): N 118.995 118.995 118.234 0.761 RESID 44 (A): HA 4.232 4.232 3.963 0.269 RESID 44 (A): C 178.738 178.738 179.636 -0.898 RESID 44 (A): CA 54.353 54.353 54.656 -0.303 RESID 44 (A): CB 18.674 18.674 18.499 0.175 RESID 44 (A): H 7.307 7.307 7.993 -0.686 RESID 45 (S): N 108.530 108.530 112.517 -3.987 RESID 45 (S): HA 4.761 4.761 4.399 0.362 RESID 45 (S): C 173.344 173.344 175.339 -1.995 RESID 45 (S): CA 58.682 58.682 60.613 -1.931 RESID 45 (S): CB 65.446 65.446 63.990 1.456 RESID 45 (S): H 7.772 7.772 7.975 -0.203 RESID 46 (K): N 122.965 122.965 117.980 4.985 RESID 46 (K): HA 4.608 4.608 4.647 -0.039 RESID 46 (K): C 172.815 172.815 174.052 -1.237 RESID 46 (K): CA 55.601 55.601 55.275 0.326 RESID 46 (K): CB 36.399 36.399 36.515 -0.116 RESID 46 (K): H 8.096 8.096 8.543 -0.447 RESID 47 (T): N 111.524 111.524 113.108 -1.584 RESID 47 (T): HA 4.307 4.307 4.447 -0.140 RESID 47 (T): CA 57.896 57.896 57.966 -0.070 RESID 47 (T): CB 70.570 70.570 69.278 1.292 RESID 47 (T): H 7.708 7.708 8.102 -0.394 RESID 48 (P): HA 3.944 3.944 3.969 -0.025 RESID 48 (P): C 173.079 173.079 175.936 -2.857 RESID 48 (P): CA 60.922 60.922 62.173 -1.251 RESID 48 (P): CB 30.353 30.353 32.000 -1.647 RESID 49 (D): N 115.001 115.001 118.859 -3.858 RESID 49 (D): HA 4.460 4.460 4.577 -0.117 RESID 49 (D): C 175.591 175.591 175.538 0.053 RESID 49 (D): CA 56.504 56.504 55.214 1.290 RESID 49 (D): CB 42.625 42.625 42.674 -0.049 RESID 49 (D): H 8.535 8.535 8.079 0.456 RESID 50 (V): N 111.832 111.832 115.051 -3.219 RESID 50 (V): HA 4.316 4.316 4.368 -0.052 RESID 50 (V): C 171.572 171.572 173.267 -1.695 RESID 50 (V): CA 60.398 60.398 61.804 -1.406 RESID 50 (V): CB 34.650 34.650 34.384 0.266 RESID 50 (V): H 7.194 7.194 7.116 0.078 RESID 51 (L): N 127.785 127.785 127.466 0.319 RESID 51 (L): HA 5.376 5.376 5.468 -0.092 RESID 51 (L): C 173.264 173.264 174.890 -1.626 RESID 51 (L): CA 53.137 53.137 52.770 0.367 RESID 51 (L): CB 46.680 46.680 46.432 0.248 RESID 51 (L): H 8.049 8.049 8.325 -0.276 RESID 52 (L): N 128.943 128.943 125.565 3.378 RESID 52 (L): HA 5.312 5.312 4.957 0.355 RESID 52 (L): C 174.692 174.692 176.932 -2.240 RESID 52 (L): CA 54.313 54.313 53.668 0.645 RESID 52 (L): CB 43.961 43.961 40.496 3.465 RESID 52 (L): H 9.278 9.278 8.113 1.165 RESID 53 (S): N 116.717 116.717 118.198 -1.481 RESID 53 (S): HA 5.395 5.395 4.250 1.145 RESID 53 (S): C 173.608 173.608 173.291 0.317 RESID 53 (S): CA 56.226 56.226 59.571 -3.345 RESID 53 (S): CB 65.753 65.753 64.725 1.028 RESID 53 (S): H 9.256 9.256 7.808 1.448 RESID 54 (D): N 127.909 127.909 125.983 1.926 RESID 54 (D): HA 5.622 5.622 5.452 0.170 RESID 54 (D): C 175.723 175.723 175.662 0.061 RESID 54 (D): CA 53.268 53.268 51.893 1.375 RESID 54 (D): CB 44.386 44.386 42.724 1.661 RESID 54 (D): H 8.219 8.219 8.550 -0.331 RESID 55 (I): N 117.015 117.015 118.882 -1.867 RESID 55 (I): HA 4.116 4.116 4.531 -0.415 RESID 55 (I): C 176.913 176.913 174.837 2.076 RESID 55 (I): CA 65.290 65.290 59.668 5.622 RESID 55 (I): CB 38.487 38.487 37.100 1.387 RESID 55 (I): H 7.812 7.812 8.073 -0.261 RESID 56 (R): N 117.365 117.365 122.081 -4.716 RESID 56 (R): HA 4.379 4.379 4.436 -0.057 RESID 56 (R): C 172.788 172.788 174.044 -1.256 RESID 56 (R): CA 57.034 57.034 56.003 1.031 RESID 56 (R): CB 27.600 27.600 30.209 -2.608 RESID 56 (R): H 8.991 8.991 7.990 1.001 RESID 57 (M): N 129.539 129.539 119.199 10.340 RESID 57 (M): HA 4.767 4.767 5.048 -0.281 RESID 57 (M): CA 53.641 53.641 53.000 0.641 RESID 57 (M): CB 36.484 36.484 33.589 2.896 RESID 57 (M): H 7.501 7.501 7.881 -0.380 RESID 58 (P): HA 4.379 4.379 4.412 -0.033 RESID 58 (P): C 177.495 177.495 178.057 -0.562 RESID 58 (P): CA 63.104 63.104 63.817 -0.713 RESID 58 (P): CB 31.922 31.922 32.176 -0.254 RESID 59 (G): N 112.312 112.312 107.521 4.791 RESID 59 (G): C 173.793 173.793 174.353 -0.560 RESID 59 (G): CA 46.430 46.430 46.274 0.156 RESID 59 (G): H 8.656 8.656 8.509 0.147 RESID 60 (M): N 124.343 124.343 118.757 5.586 RESID 60 (M): HA 4.344 4.344 4.587 -0.243 RESID 60 (M): C 174.190 174.190 174.990 -0.800 RESID 60 (M): CA 55.871 55.871 55.648 0.223 RESID 60 (M): CB 34.955 34.955 34.575 0.380 RESID 60 (M): H 7.778 7.778 8.146 -0.367 RESID 61 (D): N 124.993 124.993 114.784 10.209 RESID 61 (D): HA 4.870 4.870 4.725 0.145 RESID 61 (D): C 176.966 176.966 175.112 1.854 RESID 61 (D): CA 53.490 53.490 53.819 -0.329 RESID 61 (D): CB 42.347 42.347 41.502 0.845 RESID 61 (D): H 8.378 8.378 7.778 0.600 RESID 62 (G): N 105.163 105.163 105.224 -0.061 RESID 62 (G): C 175.935 175.935 175.735 0.200 RESID 62 (G): CA 46.755 46.755 45.203 1.552 RESID 62 (G): H 10.153 10.153 8.639 1.514 RESID 63 (L): N 120.509 120.509 122.154 -1.645 RESID 63 (L): HA 4.293 4.293 4.005 0.288 RESID 63 (L): C 179.293 179.293 178.287 1.006 RESID 63 (L): CA 57.148 57.148 57.528 -0.380 RESID 63 (L): CB 40.053 40.053 41.779 -1.726 RESID 63 (L): H 8.119 8.119 8.010 0.109 RESID 64 (A): N 126.234 126.234 122.067 4.167 RESID 64 (A): HA 4.112 4.112 4.069 0.043 RESID 64 (A): C 181.223 181.223 179.249 1.974 RESID 64 (A): CA 54.802 54.802 54.921 -0.119 RESID 64 (A): CB 18.133 18.133 18.169 -0.036 RESID 64 (A): H 8.303 8.303 7.697 0.606 RESID 65 (L): N 120.067 120.067 117.968 2.099 RESID 65 (L): HA 4.044 4.044 4.259 -0.215 RESID 65 (L): C 177.548 177.548 178.333 -0.785 RESID 65 (L): CA 58.197 58.197 56.957 1.240 RESID 65 (L): CB 41.727 41.727 42.574 -0.847 RESID 65 (L): H 8.398 8.398 7.922 0.476 RESID 66 (L): N 120.890 120.890 120.220 0.670 RESID 66 (L): HA 3.848 3.848 4.159 -0.311 RESID 66 (L): C 177.230 177.230 178.217 -0.987 RESID 66 (L): CA 58.736 58.736 57.226 1.510 RESID 66 (L): CB 41.803 41.803 41.864 -0.061 RESID 66 (L): H 8.203 8.203 8.079 0.124 RESID 67 (K): N 116.919 116.919 118.972 -2.053 RESID 67 (K): HA 4.004 4.004 4.077 -0.073 RESID 67 (K): C 179.452 179.452 178.891 0.561 RESID 67 (K): CA 59.733 59.733 58.640 1.093 RESID 67 (K): CB 32.415 32.415 32.193 0.222 RESID 67 (K): H 7.667 7.667 8.092 -0.425 RESID 68 (Q): N 116.851 116.851 118.310 -1.459 RESID 68 (Q): HA 4.046 4.046 4.116 -0.070 RESID 68 (Q): C 179.319 179.319 178.201 1.118 RESID 68 (Q): CA 58.820 58.820 58.707 0.113 RESID 68 (Q): CB 28.660 28.660 29.018 -0.358 RESID 68 (Q): H 7.677 7.677 7.738 -0.061 RESID 69 (I): N 120.670 120.670 115.447 5.223 RESID 69 (I): HA 3.564 3.564 3.337 0.227 RESID 69 (I): C 177.786 177.786 177.326 0.460 RESID 69 (I): CA 65.381 65.381 64.097 1.283 RESID 69 (I): CB 37.186 37.186 37.517 -0.331 RESID 69 (I): H 8.918 8.918 7.399 1.519 RESID 70 (K): N 118.002 118.002 117.989 0.013 RESID 70 (K): HA 3.936 3.936 4.160 -0.224 RESID 70 (K): C 177.944 177.944 177.974 -0.030 RESID 70 (K): CA 57.351 57.351 58.280 -0.929 RESID 70 (K): CB 31.440 31.440 32.337 -0.897 RESID 70 (K): H 8.592 8.592 7.415 1.177 RESID 71 (Q): N 114.891 114.891 117.451 -2.560 RESID 71 (Q): HA 4.063 4.063 4.240 -0.177 RESID 71 (Q): C 177.019 177.019 177.363 -0.344 RESID 71 (Q): CA 58.007 58.007 57.439 0.568 RESID 71 (Q): CB 29.168 29.168 29.357 -0.189 RESID 71 (Q): H 7.266 7.266 7.570 -0.304 RESID 72 (R): N 116.364 116.364 119.063 -2.699 RESID 72 (R): HA 4.130 4.130 4.347 -0.217 RESID 72 (R): C 175.803 175.803 175.891 -0.088 RESID 72 (R): CA 57.174 57.174 57.004 0.170 RESID 72 (R): CB 32.638 32.638 32.353 0.285 RESID 72 (R): H 7.254 7.254 8.149 -0.895 RESID 73 (H): N 116.981 116.981 113.951 3.030 RESID 73 (H): HA 4.994 4.994 4.940 0.054 RESID 73 (H): CA 53.252 53.252 52.845 0.407 RESID 73 (H): CB 31.026 31.026 28.934 2.091 RESID 73 (H): H 8.828 8.828 7.607 1.221 RESID 74 (P): HA 4.435 4.435 4.282 0.153 RESID 74 (P): C 178.156 178.156 176.866 1.290 RESID 74 (P): CA 65.284 65.284 64.269 1.016 RESID 74 (P): CB 32.130 32.130 31.994 0.136 RESID 75 (M): N 114.676 114.676 116.665 -1.989 RESID 75 (M): HA 4.587 4.587 4.388 0.199 RESID 75 (M): C 176.067 176.067 175.207 0.860 RESID 75 (M): CA 54.304 54.304 56.216 -1.912 RESID 75 (M): CB 31.623 31.623 33.065 -1.442 RESID 75 (M): H 8.648 8.648 7.813 0.835 RESID 76 (L): N 125.720 125.720 121.282 4.438 RESID 76 (L): HA 4.293 4.293 4.430 -0.137 RESID 76 (L): CA 53.472 53.472 51.496 1.976 RESID 76 (L): CB 43.540 43.540 42.715 0.825 RESID 76 (L): H 7.342 7.342 7.332 0.010 RESID 77 (P): HA 4.440 4.440 4.487 -0.047 RESID 77 (P): C 175.062 175.062 175.734 -0.672 RESID 77 (P): CA 62.841 62.841 62.642 0.199 RESID 77 (P): CB 31.903 31.903 32.245 -0.342 RESID 78 (V): N 123.116 123.116 122.547 0.569 RESID 78 (V): HA 5.093 5.093 4.728 0.365 RESID 78 (V): C 175.776 175.776 174.831 0.945 RESID 78 (V): CA 60.083 60.083 60.395 -0.312 RESID 78 (V): CB 34.245 34.245 35.467 -1.222 RESID 78 (V): H 8.369 8.369 8.065 0.304 RESID 79 (I): N 129.166 129.166 123.063 6.103 RESID 79 (I): HA 4.499 4.499 4.505 -0.006 RESID 79 (I): C 174.295 174.295 174.892 -0.597 RESID 79 (I): CA 60.030 60.030 60.107 -0.077 RESID 79 (I): CB 40.222 40.222 41.038 -0.815 RESID 79 (I): H 9.436 9.436 8.130 1.306 RESID 80 (I): N 128.234 128.234 124.314 3.920 RESID 80 (I): HA 5.253 5.253 4.428 0.825 RESID 80 (I): C 173.449 173.449 174.362 -0.913 RESID 80 (I): CA 56.265 56.265 59.654 -3.389 RESID 80 (I): CB 38.176 38.176 38.319 -0.143 RESID 80 (I): H 7.920 7.920 8.198 -0.278 RESID 81 (M): N 124.079 124.079 128.428 -4.349 RESID 81 (M): HA 5.489 5.489 4.758 0.731 RESID 81 (M): C 173.820 173.820 173.823 -0.003 RESID 81 (M): CA 52.889 52.889 54.352 -1.463 RESID 81 (M): CB 36.663 36.663 35.085 1.578 RESID 81 (M): H 9.028 9.028 8.815 0.213 RESID 82 (T): N 108.434 108.434 120.052 -11.618 RESID 82 (T): HA 5.134 5.134 4.527 0.607 RESID 82 (T): C 172.550 172.550 172.152 0.398 RESID 82 (T): CA 60.642 60.642 61.303 -0.661 RESID 82 (T): CB 68.843 68.843 70.399 -1.556 RESID 82 (T): H 7.098 7.098 8.209 -1.111 RESID 83 (A): N 128.991 128.991 122.132 6.859 RESID 83 (A): HA 4.678 4.678 4.722 -0.044 RESID 83 (A): C 177.812 177.812 178.069 -0.257 RESID 83 (A): CA 52.457 52.457 50.495 1.962 RESID 83 (A): CB 19.396 19.396 20.171 -0.775 RESID 83 (A): H 8.590 8.590 8.181 0.409 RESID 84 (H): N 121.904 121.904 114.267 7.637 RESID 84 (H): HA 4.576 4.576 4.321 0.255 RESID 84 (H): C 175.512 175.512 176.050 -0.538 RESID 84 (H): CA 56.674 56.674 57.914 -1.240 RESID 84 (H): CB 29.589 29.589 29.625 -0.036 RESID 84 (H): H 8.865 8.865 8.128 0.737 RESID 85 (S): N 114.679 114.679 116.755 -2.076 RESID 85 (S): HA 4.303 4.303 4.451 -0.148 RESID 85 (S): C 174.560 174.560 173.840 0.720 RESID 85 (S): CA 58.970 58.970 59.247 -0.277 RESID 85 (S): CB 62.829 62.829 63.543 -0.714 RESID 85 (S): H 8.016 8.016 7.806 0.210 RESID 86 (D): N 122.325 122.325 121.230 1.095 RESID 86 (D): HA 4.761 4.761 4.364 0.397 RESID 86 (D): C 176.094 176.094 176.997 -0.903 RESID 86 (D): CA 53.627 53.627 56.009 -2.382 RESID 86 (D): CB 40.942 40.942 40.343 0.599 RESID 86 (D): H 8.054 8.054 8.858 -0.804 RESID 87 (L): N 122.041 122.041 119.644 2.397 RESID 87 (L): HA 4.069 4.069 4.020 0.049 RESID 87 (L): C 177.892 177.892 177.442 0.450 RESID 87 (L): CA 57.182 57.182 57.240 -0.058 RESID 87 (L): CB 42.015 42.015 41.802 0.213 RESID 87 (L): H 8.005 8.005 7.493 0.512 RESID 88 (D): N 118.050 118.050 120.009 -1.959 RESID 88 (D): HA 4.370 4.370 4.265 0.105 RESID 88 (D): C 178.103 178.103 177.560 0.543 RESID 88 (D): CA 56.342 56.342 57.329 -0.987 RESID 88 (D): CB 40.280 40.280 40.020 0.260 RESID 88 (D): H 8.243 8.243 8.543 -0.300 RESID 89 (A): N 122.780 122.780 121.104 1.676 RESID 89 (A): HA 4.038 4.038 4.120 -0.082 RESID 89 (A): C 178.526 178.526 179.138 -0.612 RESID 89 (A): CA 54.655 54.655 54.261 0.393 RESID 89 (A): CB 18.809 18.809 18.392 0.417 RESID 89 (A): H 7.890 7.890 7.722 0.168 RESID 90 (A): N 120.040 120.040 121.291 -1.251 RESID 90 (A): HA 3.254 3.254 3.774 -0.520 RESID 90 (A): C 178.976 178.976 179.319 -0.343 RESID 90 (A): CA 55.050 55.050 54.910 0.140 RESID 90 (A): CB 17.725 17.725 17.886 -0.161 RESID 90 (A): H 7.513 7.513 8.048 -0.535 RESID 91 (V): N 116.635 116.635 117.829 -1.194 RESID 91 (V): HA 3.637 3.637 3.706 -0.069 RESID 91 (V): C 178.632 178.632 177.962 0.670 RESID 91 (V): CA 65.971 65.971 66.304 -0.333 RESID 91 (V): CB 31.623 31.623 31.500 0.123 RESID 91 (V): H 7.877 7.877 7.442 0.435 RESID 92 (S): N 115.439 115.439 114.544 0.895 RESID 92 (S): HA 4.215 4.215 4.067 0.148 RESID 92 (S): C 175.961 175.961 176.312 -0.351 RESID 92 (S): CA 61.401 61.401 61.315 0.086 RESID 92 (S): CB 62.966 62.966 63.010 -0.044 RESID 92 (S): H 7.912 7.912 7.732 0.180 RESID 93 (A): N 122.647 122.647 124.405 -1.758 RESID 93 (A): HA 3.786 3.786 4.025 -0.239 RESID 93 (A): C 179.293 179.293 179.989 -0.696 RESID 93 (A): CA 55.172 55.172 54.846 0.326 RESID 93 (A): CB 17.161 17.161 17.789 -0.628 RESID 93 (A): H 8.199 8.199 7.867 0.332 RESID 94 (Y): N 117.796 117.796 118.522 -0.726 RESID 94 (Y): HA 4.283 4.283 4.144 0.139 RESID 94 (Y): C 179.954 179.954 178.577 1.377 RESID 94 (Y): CA 61.216 61.216 61.111 0.104 RESID 94 (Y): CB 37.716 37.716 37.654 0.062 RESID 94 (Y): H 8.065 8.065 7.484 0.581 RESID 95 (Q): N 120.057 120.057 116.168 3.889 RESID 95 (Q): HA 4.005 4.005 4.120 -0.115 RESID 95 (Q): C 177.680 177.680 177.835 -0.155 RESID 95 (Q): CA 58.471 58.471 57.980 0.491 RESID 95 (Q): CB 28.334 28.334 28.588 -0.254 RESID 95 (Q): H 8.513 8.513 7.712 0.801 RESID 96 (Q): N 115.323 115.323 116.777 -1.454 RESID 96 (Q): HA 4.321 4.321 4.328 -0.007 RESID 96 (Q): C 175.538 175.538 176.509 -0.971 RESID 96 (Q): CA 55.379 55.379 55.952 -0.573 RESID 96 (Q): CB 28.915 28.915 29.822 -0.907 RESID 96 (Q): H 7.774 7.774 7.704 0.070 RESID 97 (G): N 104.173 104.173 105.737 -1.564 RESID 97 (G): C 175.168 175.168 173.763 1.405 RESID 97 (G): CA 45.491 45.491 44.808 0.683 RESID 97 (G): H 7.576 7.576 7.824 -0.248 RESID 98 (A): N 123.484 123.484 121.691 1.793 RESID 98 (A): HA 4.266 4.266 4.407 -0.141 RESID 98 (A): C 176.067 176.067 176.450 -0.383 RESID 98 (A): CA 53.008 53.008 52.484 0.524 RESID 98 (A): CB 18.556 18.556 19.771 -1.215 RESID 98 (A): H 8.358 8.358 7.746 0.612 RESID 99 (F): N 123.551 123.551 120.855 2.696 RESID 99 (F): HA 4.259 4.259 4.775 -0.516 RESID 99 (F): C 175.432 175.432 175.502 -0.070 RESID 99 (F): CA 60.274 60.274 59.369 0.905 RESID 99 (F): CB 40.375 40.375 41.128 -0.753 RESID 99 (F): H 9.477 9.477 8.335 1.142 RESID 100 (D): N 110.678 110.678 115.134 -4.456 RESID 100 (D): HA 4.547 4.547 4.829 -0.282 RESID 100 (D): C 173.053 173.053 173.549 -0.496 RESID 100 (D): CA 52.527 52.527 53.661 -1.134 RESID 100 (D): CB 44.789 44.789 44.235 0.554 RESID 100 (D): H 7.683 7.683 8.139 -0.456 RESID 101 (Y): N 122.174 122.174 121.566 0.608 RESID 101 (Y): HA 5.425 5.425 5.243 0.182 RESID 101 (Y): C 172.550 172.550 174.445 -1.895 RESID 101 (Y): CA 55.865 55.865 56.422 -0.557 RESID 101 (Y): CB 41.760 41.760 39.358 2.402 RESID 101 (Y): H 9.874 9.874 8.670 1.204 RESID 102 (L): N 129.337 129.337 129.631 -0.294 RESID 102 (L): HA 4.677 4.677 4.662 0.015 RESID 102 (L): CA 50.418 50.418 50.697 -0.279 RESID 102 (L): CB 45.066 45.066 43.612 1.454 RESID 102 (L): H 8.974 8.974 8.000 0.974 RESID 103 (P): HA 4.552 4.552 4.430 0.122 RESID 103 (P): C 176.067 176.067 175.565 0.502 RESID 103 (P): CA 61.951 61.951 62.242 -0.291 RESID 103 (P): CB 31.829 31.829 32.221 -0.392 RESID 104 (K): N 118.403 118.403 120.020 -1.617 RESID 104 (K): HA 4.459 4.459 4.936 -0.477 RESID 104 (K): CA 53.204 53.204 53.193 0.011 RESID 104 (K): CB 34.500 34.500 32.005 2.495 RESID 104 (K): H 8.013 8.013 8.187 -0.174 RESID 105 (P): HA 4.258 4.258 4.420 -0.162 RESID 105 (P): C 174.930 174.930 175.905 -0.975 RESID 105 (P): CA 62.213 62.213 63.093 -0.880 RESID 105 (P): CB 34.151 34.151 31.796 2.355 RESID 106 (F): N 116.796 116.796 120.472 -3.676 RESID 106 (F): HA 5.169 5.169 4.742 0.427 RESID 106 (F): C 175.194 175.194 174.731 0.463 RESID 106 (F): CA 53.244 53.244 55.387 -2.143 RESID 106 (F): CB 40.477 40.477 40.920 -0.443 RESID 106 (F): H 7.399 7.399 7.367 0.032 RESID 107 (D): N 122.212 122.212 122.739 -0.527 RESID 107 (D): HA 4.823 4.823 4.945 -0.122 RESID 107 (D): C 177.812 177.812 177.480 0.332 RESID 107 (D): CA 53.392 53.392 53.462 -0.071 RESID 107 (D): CB 42.455 42.455 41.375 1.080 RESID 107 (D): H 9.047 9.047 8.616 0.431 RESID 108 (I): N 127.963 127.963 122.494 5.469 RESID 108 (I): HA 3.949 3.949 3.927 0.022 RESID 108 (I): C 176.226 176.226 177.076 -0.850 RESID 108 (I): CA 63.105 63.105 64.207 -1.102 RESID 108 (I): CB 37.665 37.665 37.189 0.476 RESID 108 (I): H 8.898 8.898 8.525 0.373 RESID 109 (D): N 119.804 119.804 120.664 -0.860 RESID 109 (D): HA 4.393 4.393 4.348 0.045 RESID 109 (D): C 179.848 179.848 178.775 1.073 RESID 109 (D): CA 57.483 57.483 57.915 -0.432 RESID 109 (D): CB 39.986 39.986 40.419 -0.432 RESID 109 (D): H 8.098 8.098 8.526 -0.428 RESID 110 (E): N 121.667 121.667 118.664 3.003 RESID 110 (E): HA 4.085 4.085 4.332 -0.247 RESID 110 (E): C 178.976 178.976 178.054 0.922 RESID 110 (E): CA 58.790 58.790 58.118 0.672 RESID 110 (E): CB 29.330 29.330 29.802 -0.472 RESID 110 (E): H 8.059 8.059 8.085 -0.026 RESID 111 (A): N 122.208 122.208 123.079 -0.871 RESID 111 (A): HA 3.758 3.758 4.195 -0.437 RESID 111 (A): C 178.605 178.605 179.431 -0.826 RESID 111 (A): CA 55.320 55.320 54.986 0.334 RESID 111 (A): CB 18.174 18.174 18.407 -0.233 RESID 111 (A): H 7.903 7.903 7.592 0.311 RESID 112 (V): N 116.429 116.429 118.290 -1.861 RESID 112 (V): HA 3.194 3.194 3.622 -0.428 RESID 112 (V): C 177.230 177.230 177.892 -0.662 RESID 112 (V): CA 67.154 67.154 67.177 -0.022 RESID 112 (V): CB 31.538 31.538 31.221 0.317 RESID 112 (V): H 8.032 8.032 8.597 -0.565 RESID 113 (A): N 120.198 120.198 120.474 -0.276 RESID 113 (A): HA 4.159 4.159 4.257 -0.098 RESID 113 (A): C 180.589 180.589 179.302 1.287 RESID 113 (A): CA 54.902 54.902 54.327 0.575 RESID 113 (A): CB 17.980 17.980 18.681 -0.701 RESID 113 (A): H 7.723 7.723 7.847 -0.124 RESID 114 (L): N 120.742 120.742 120.013 0.729 RESID 114 (L): HA 4.102 4.102 4.199 -0.097 RESID 114 (L): C 178.605 178.605 178.306 0.299 RESID 114 (L): CA 58.181 58.181 57.228 0.953 RESID 114 (L): CB 42.032 42.032 42.145 -0.113 RESID 114 (L): H 7.928 7.928 7.355 0.573 RESID 115 (V): N 119.478 119.478 119.347 0.131 RESID 115 (V): HA 3.250 3.250 3.632 -0.382 RESID 115 (V): C 177.548 177.548 178.232 -0.684 RESID 115 (V): CA 67.168 67.168 65.975 1.193 RESID 115 (V): CB 30.760 30.760 30.959 -0.199 RESID 115 (V): H 7.846 7.846 8.235 -0.389 RESID 116 (E): N 117.570 117.570 117.730 -0.160 RESID 116 (E): HA 3.809 3.809 4.133 -0.324 RESID 116 (E): C 179.557 179.557 178.822 0.735 RESID 116 (E): CA 59.974 59.974 58.474 1.500 RESID 116 (E): CB 29.084 29.084 29.036 0.048 RESID 116 (E): H 8.462 8.462 7.988 0.474 RESID 117 (R): N 120.263 120.263 119.874 0.389 RESID 117 (R): HA 4.109 4.109 4.090 0.019 RESID 117 (R): C 178.500 178.500 178.370 0.130 RESID 117 (R): CA 59.411 59.411 59.590 -0.179 RESID 117 (R): CB 30.414 30.414 30.228 0.186 RESID 117 (R): H 8.090 8.090 7.637 0.453 RESID 118 (A): N 122.157 122.157 119.254 2.903 RESID 118 (A): HA 3.467 3.467 3.944 -0.477 RESID 118 (A): C 178.632 178.632 179.087 -0.455 RESID 118 (A): CA 54.739 54.739 53.801 0.938 RESID 118 (A): CB 18.280 18.280 17.901 0.379 RESID 118 (A): H 8.005 8.005 7.168 0.837 RESID 119 (I): N 115.429 115.429 118.545 -3.116 RESID 119 (I): HA 3.706 3.706 3.835 -0.129 RESID 119 (I): C 177.442 177.442 178.652 -1.210 RESID 119 (I): CA 63.910 63.910 64.300 -0.390 RESID 119 (I): CB 37.939 37.939 37.408 0.531 RESID 119 (I): H 7.788 7.788 7.403 0.385 RESID 120 (S): N 114.902 114.902 116.347 -1.445 RESID 120 (S): HA 4.285 4.285 4.088 0.197 RESID 120 (S): C 175.142 175.142 176.293 -1.151 RESID 120 (S): CA 59.871 59.871 61.595 -1.724 RESID 120 (S): CB 63.522 63.522 62.854 0.668 RESID 120 (S): H 7.881 7.881 8.592 -0.711 RESID 121 (H): N 119.927 119.927 120.485 -0.558 RESID 121 (H): HA 4.439 4.439 4.201 0.238 RESID 121 (H): C 174.957 174.957 175.529 -0.572 RESID 121 (H): CA 57.362 57.362 58.421 -1.059 RESID 121 (H): CB 29.496 29.496 29.774 -0.278 RESID 121 (H): H 7.960 7.960 7.732 0.228 RESID 122 (Y): N 118.745 118.745 117.567 1.178 RESID 122 (Y): HA 4.455 4.455 4.711 -0.256 RESID 122 (Y): C 175.353 175.353 174.852 0.501 RESID 122 (Y): CA 58.528 58.528 56.370 2.158 RESID 122 (Y): CB 38.726 38.726 37.987 0.739 RESID 122 (Y): H 7.776 7.776 7.534 0.242 RESID 123 (Q): N 121.424 121.424 121.319 0.105 RESID 123 (Q): HA 4.294 4.294 4.127 0.167 RESID 123 (Q): C 174.560 174.560 175.131 -0.571 RESID 123 (Q): CA 55.658 55.658 57.329 -1.671 RESID 123 (Q): CB 29.877 29.877 29.581 0.296 RESID 123 (Q): H 7.904 7.904 7.936 -0.032 N HA C CA CB H RESID 3 (R): -0.038 -0.025 1.880 -0.120 -1.209 -0.185 RESID 4 (G): -4.485 ----- -1.116 0.448 ----- -0.338 RESID 5 (I): 1.872 0.796 0.749 -1.827 1.608 1.181 RESID 6 (V): -0.629 0.518 -0.461 -1.669 2.409 1.064 RESID 7 (W): -1.259 1.588 0.315 -1.761 3.041 0.427 RESID 8 (V): -2.428 0.677 -0.399 -1.251 2.304 0.464 RESID 9 (V): -2.158 0.793 -1.613 -2.747 1.279 0.526 RESID 10 (D): -0.923 -0.159 0.748 2.024 0.714 -0.242 RESID 11 (D): 3.455 -0.252 0.650 1.814 -0.557 0.586 RESID 12 (D): 2.597 -0.041 0.696 -1.416 -2.416 2.611 RESID 13 (S): 3.353 -0.383 0.374 0.260 -0.650 0.180 RESID 14 (S): 0.199 -0.052 0.429 0.182 -0.478 0.366 RESID 15 (I): 3.507 0.262 -0.526 -2.671 -0.485 -1.009 RESID 16 (R): -2.021 -0.449 -1.408 2.217 0.455 -0.476 RESID 17 (W): -5.845 0.089 0.679 -1.018 -0.147 -0.219 RESID 18 (V): -0.573 0.931 1.329 0.487 1.481 -0.225 RESID 19 (L): -1.058 0.198 -0.886 0.099 0.389 0.639 RESID 20 (E): 0.719 0.203 -0.609 0.739 -0.384 0.686 RESID 21 (R): -2.138 -0.022 1.849 -0.247 0.082 -0.331 RESID 22 (A): 0.564 0.021 1.314 0.081 0.232 0.346 RESID 23 (L): -1.607 0.136 -0.577 -0.090 -1.502 0.260 RESID 24 (A): 2.402 0.622 3.708 0.338 -0.508 0.285 RESID 25 (G): 1.515 ----- -0.851 0.933 ----- 0.204 RESID 26 (A): -0.938 -0.157 ----- 0.289 -0.310 -0.462 RESID 27 (G): -0.717 ----- -0.361 0.270 ----- -0.026 RESID 28 (L): -1.370 0.372 -1.215 -0.895 0.715 0.119 RESID 29 (T): -0.519 0.158 -0.442 -1.296 0.113 0.288 RESID 30 (C): 1.455 1.295 -0.115 -1.369 0.528 0.432 RESID 31 (T): 2.693 -0.103 0.240 0.421 -1.375 0.139 RESID 32 (T): 2.623 0.648 0.148 -1.252 -0.143 0.688 RESID 33 (F): -3.911 0.044 -0.447 -1.522 2.927 0.121 RESID 34 (E): 2.946 -0.024 0.862 -0.065 0.721 0.858 RESID 35 (N): -6.326 -0.064 -1.267 0.488 -0.552 -0.530 RESID 36 (G): -2.667 ----- -1.172 0.221 ----- 0.388 RESID 37 (N): 1.504 0.062 1.264 0.609 -0.310 -0.031 RESID 38 (E): -0.141 0.172 0.555 -0.167 1.216 0.361 RESID 39 (V): -0.864 -0.259 -1.268 -0.306 0.070 -0.430 RESID 40 (L): -2.900 0.001 1.103 -0.247 0.826 -0.396 RESID 41 (A): 0.012 0.320 1.611 -0.115 -0.100 -0.020 RESID 42 (A): 2.019 0.005 0.535 0.882 1.398 0.504 RESID 43 (L): -1.424 0.656 -2.084 -2.470 0.711 -0.112 RESID 44 (A): 0.761 0.269 -0.898 -0.303 0.175 -0.686 RESID 45 (S): -3.987 0.362 -1.995 -1.931 1.456 -0.203 RESID 46 (K): 4.985 -0.039 -1.237 0.326 -0.116 -0.447 RESID 47 (T): -1.584 -0.140 ----- -0.070 1.292 -0.394 RESID 48 (P): ----- -0.025 -2.857 -1.251 -1.647 ----- RESID 49 (D): -3.858 -0.117 0.053 1.290 -0.049 0.456 RESID 50 (V): -3.219 -0.052 -1.695 -1.406 0.266 0.078 RESID 51 (L): 0.319 -0.092 -1.626 0.367 0.248 -0.276 RESID 52 (L): 3.378 0.355 -2.240 0.645 3.465 1.165 RESID 53 (S): -1.481 1.145 0.317 -3.345 1.028 1.448 RESID 54 (D): 1.926 0.170 0.061 1.375 1.661 -0.331 RESID 55 (I): -1.867 -0.415 2.076 5.622 1.387 -0.261 RESID 56 (R): -4.716 -0.057 -1.256 1.031 -2.608 1.001 RESID 57 (M): 10.340 -0.281 ----- 0.641 2.896 -0.380 RESID 58 (P): ----- -0.033 -0.562 -0.713 -0.254 ----- RESID 59 (G): 4.791 ----- -0.560 0.156 ----- 0.147 RESID 60 (M): 5.586 -0.243 -0.800 0.223 0.380 -0.367 RESID 61 (D): 10.209 0.145 1.854 -0.329 0.845 0.600 RESID 62 (G): -0.061 ----- 0.200 1.552 ----- 1.514 RESID 63 (L): -1.645 0.288 1.006 -0.380 -1.726 0.109 RESID 64 (A): 4.167 0.043 1.974 -0.119 -0.036 0.606 RESID 65 (L): 2.099 -0.215 -0.785 1.240 -0.847 0.476 RESID 66 (L): 0.670 -0.311 -0.987 1.510 -0.061 0.124 RESID 67 (K): -2.053 -0.073 0.561 1.093 0.222 -0.425 RESID 68 (Q): -1.459 -0.070 1.118 0.113 -0.358 -0.061 RESID 69 (I): 5.223 0.227 0.460 1.283 -0.331 1.519 RESID 70 (K): 0.013 -0.224 -0.030 -0.929 -0.897 1.177 RESID 71 (Q): -2.560 -0.177 -0.344 0.568 -0.189 -0.304 RESID 72 (R): -2.699 -0.217 -0.088 0.170 0.285 -0.895 RESID 73 (H): 3.030 0.054 ----- 0.407 2.091 1.221 RESID 74 (P): ----- 0.153 1.290 1.016 0.136 ----- RESID 75 (M): -1.989 0.199 0.860 -1.912 -1.442 0.835 RESID 76 (L): 4.438 -0.137 ----- 1.976 0.825 0.010 RESID 77 (P): ----- -0.047 -0.672 0.199 -0.342 ----- RESID 78 (V): 0.569 0.365 0.945 -0.312 -1.222 0.304 RESID 79 (I): 6.103 -0.006 -0.597 -0.077 -0.815 1.306 RESID 80 (I): 3.920 0.825 -0.913 -3.389 -0.143 -0.278 RESID 81 (M): -4.349 0.731 -0.003 -1.463 1.578 0.213 RESID 82 (T): -11.618 0.607 0.398 -0.661 -1.556 -1.111 RESID 83 (A): 6.859 -0.044 -0.257 1.962 -0.775 0.409 RESID 84 (H): 7.637 0.255 -0.538 -1.240 -0.036 0.737 RESID 85 (S): -2.076 -0.148 0.720 -0.277 -0.714 0.210 RESID 86 (D): 1.095 0.397 -0.903 -2.382 0.599 -0.804 RESID 87 (L): 2.397 0.049 0.450 -0.058 0.213 0.512 RESID 88 (D): -1.959 0.105 0.543 -0.987 0.260 -0.300 RESID 89 (A): 1.676 -0.082 -0.612 0.393 0.417 0.168 RESID 90 (A): -1.251 -0.520 -0.343 0.140 -0.161 -0.535 RESID 91 (V): -1.194 -0.069 0.670 -0.333 0.123 0.435 RESID 92 (S): 0.895 0.148 -0.351 0.086 -0.044 0.180 RESID 93 (A): -1.758 -0.239 -0.696 0.326 -0.628 0.332 RESID 94 (Y): -0.726 0.139 1.377 0.104 0.062 0.581 RESID 95 (Q): 3.889 -0.115 -0.155 0.491 -0.254 0.801 RESID 96 (Q): -1.454 -0.007 -0.971 -0.573 -0.907 0.070 RESID 97 (G): -1.564 ----- 1.405 0.683 ----- -0.248 RESID 98 (A): 1.793 -0.141 -0.383 0.524 -1.215 0.612 RESID 99 (F): 2.696 -0.516 -0.070 0.905 -0.753 1.142 RESID 100 (D): -4.456 -0.282 -0.496 -1.134 0.554 -0.456 RESID 101 (Y): 0.608 0.182 -1.895 -0.557 2.402 1.204 RESID 102 (L): -0.294 0.015 ----- -0.279 1.454 0.974 RESID 103 (P): ----- 0.122 0.502 -0.291 -0.392 ----- RESID 104 (K): -1.617 -0.477 ----- 0.011 2.495 -0.174 RESID 105 (P): ----- -0.162 -0.975 -0.880 2.355 ----- RESID 106 (F): -3.676 0.427 0.463 -2.143 -0.443 0.032 RESID 107 (D): -0.527 -0.122 0.332 -0.071 1.080 0.431 RESID 108 (I): 5.469 0.022 -0.850 -1.102 0.476 0.373 RESID 109 (D): -0.860 0.045 1.073 -0.432 -0.432 -0.428 RESID 110 (E): 3.003 -0.247 0.922 0.672 -0.472 -0.026 RESID 111 (A): -0.871 -0.437 -0.826 0.334 -0.233 0.311 RESID 112 (V): -1.861 -0.428 -0.662 -0.022 0.317 -0.565 RESID 113 (A): -0.276 -0.098 1.287 0.575 -0.701 -0.124 RESID 114 (L): 0.729 -0.097 0.299 0.953 -0.113 0.573 RESID 115 (V): 0.131 -0.382 -0.684 1.193 -0.199 -0.389 RESID 116 (E): -0.160 -0.324 0.735 1.500 0.048 0.474 RESID 117 (R): 0.389 0.019 0.130 -0.179 0.186 0.453 RESID 118 (A): 2.903 -0.477 -0.455 0.938 0.379 0.837 RESID 119 (I): -3.116 -0.129 -1.210 -0.390 0.531 0.385 RESID 120 (S): -1.445 0.197 -1.151 -1.724 0.668 -0.711 RESID 121 (H): -0.558 0.238 -0.572 -1.059 -0.278 0.228 RESID 122 (Y): 1.178 -0.256 0.501 2.158 0.739 0.242 RESID 123 (Q): 0.105 0.167 -0.571 -1.671 0.296 -0.032 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 115 Average Difference: -0.188 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 129 Average Difference: -0.077 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 115 Average Difference: 0.051 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 122 Average Difference: 0.091 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 115 Average Difference: -0.200 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 115 Average Difference: -0.213 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.444 0.009 RESID 2 (Q): C 174.930 174.930 175.432 -0.502 RESID 2 (Q): CA 55.627 55.627 55.638 -0.011 RESID 2 (Q): CB 29.312 29.312 30.803 -1.491 RESID 3 (R): N 121.349 121.349 117.501 3.848 RESID 3 (R): HA 4.390 4.390 4.004 0.386 RESID 3 (R): C 175.723 175.723 174.627 1.096 RESID 3 (R): CA 56.041 56.041 57.054 -1.013 RESID 3 (R): CB 31.395 31.395 30.220 1.175 RESID 3 (R): H 8.451 8.451 7.846 0.605 RESID 4 (G): N 107.889 107.889 107.925 -0.036 RESID 4 (G): C 171.122 171.122 172.134 -1.012 RESID 4 (G): CA 45.333 45.333 44.433 0.900 RESID 4 (G): H 8.037 8.037 8.256 -0.219 RESID 5 (I): N 122.674 122.674 120.282 2.392 RESID 5 (I): HA 4.731 4.731 4.036 0.695 RESID 5 (I): C 175.459 175.459 174.689 0.770 RESID 5 (I): CA 60.614 60.614 62.020 -1.406 RESID 5 (I): CB 39.535 39.535 38.623 0.912 RESID 5 (I): H 9.605 9.605 8.298 1.307 RESID 6 (V): N 127.532 127.532 125.450 2.082 RESID 6 (V): HA 4.892 4.892 4.425 0.467 RESID 6 (V): C 174.110 174.110 174.522 -0.412 RESID 6 (V): CA 59.255 59.255 61.050 -1.795 RESID 6 (V): CB 34.530 34.530 32.892 1.638 RESID 6 (V): H 9.135 9.135 8.110 1.025 RESID 7 (W): N 127.409 127.409 128.749 -1.340 RESID 7 (W): HA 6.447 6.447 5.282 1.165 RESID 7 (W): C 175.089 175.089 175.319 -0.230 RESID 7 (W): CA 52.797 52.797 54.167 -1.370 RESID 7 (W): CB 33.255 33.255 30.970 2.285 RESID 7 (W): H 8.544 8.544 8.084 0.460 RESID 8 (V): N 122.270 122.270 124.224 -1.954 RESID 8 (V): HA 5.135 5.135 4.425 0.710 RESID 8 (V): C 173.820 173.820 173.815 0.005 RESID 8 (V): CA 60.457 60.457 61.465 -1.008 RESID 8 (V): CB 35.893 35.893 34.414 1.479 RESID 8 (V): H 8.643 8.643 8.548 0.095 RESID 9 (V): N 126.806 126.806 128.888 -2.082 RESID 9 (V): HA 5.192 5.192 4.387 0.805 RESID 9 (V): C 172.550 172.550 173.968 -1.418 RESID 9 (V): CA 58.384 58.384 60.160 -1.776 RESID 9 (V): CB 34.135 34.135 32.038 2.097 RESID 9 (V): H 9.113 9.113 8.392 0.721 RESID 10 (D): N 125.011 125.011 125.615 -0.604 RESID 10 (D): HA 4.554 4.554 4.846 -0.292 RESID 10 (D): C 174.877 174.877 174.445 0.432 RESID 10 (D): CA 55.066 55.066 52.779 2.288 RESID 10 (D): CB 44.131 44.131 43.875 0.256 RESID 10 (D): H 7.881 7.881 7.980 -0.099 RESID 11 (D): N 124.048 124.048 120.661 3.387 RESID 11 (D): HA 4.613 4.613 4.792 -0.179 RESID 11 (D): C 175.089 175.089 174.819 0.270 RESID 11 (D): CA 55.346 55.346 53.637 1.709 RESID 11 (D): CB 39.583 39.583 40.652 -1.069 RESID 11 (D): H 9.166 9.166 8.819 0.347 RESID 12 (D): N 125.165 125.165 120.154 5.011 RESID 12 (D): HA 4.757 4.757 4.796 -0.039 RESID 12 (D): C 176.993 176.993 176.660 0.333 RESID 12 (D): CA 53.112 53.112 53.835 -0.723 RESID 12 (D): CB 41.072 41.072 42.081 -1.009 RESID 12 (D): H 10.290 10.290 7.713 2.577 RESID 13 (S): N 123.818 123.818 118.729 5.089 RESID 13 (S): HA 3.719 3.719 4.087 -0.368 RESID 13 (S): C 176.146 176.146 176.003 0.143 RESID 13 (S): CA 61.341 61.341 60.835 0.506 RESID 13 (S): CB 62.638 62.638 63.163 -0.525 RESID 13 (S): H 8.993 8.993 8.740 0.253 RESID 14 (S): N 118.714 118.714 117.601 1.113 RESID 14 (S): HA 4.322 4.322 4.396 -0.074 RESID 14 (S): C 176.411 176.411 176.533 -0.122 RESID 14 (S): CA 61.717 61.717 61.553 0.164 RESID 14 (S): CB 62.554 62.554 62.976 -0.422 RESID 14 (S): H 8.499 8.499 8.498 0.001 RESID 15 (I): N 122.822 122.822 120.097 2.725 RESID 15 (I): HA 3.972 3.972 4.018 -0.046 RESID 15 (I): C 177.786 177.786 177.667 0.119 RESID 15 (I): CA 60.784 60.784 61.575 -0.791 RESID 15 (I): CB 36.016 36.016 37.001 -0.985 RESID 15 (I): H 7.011 7.011 7.810 -0.799 RESID 16 (R): N 116.580 116.580 120.464 -3.884 RESID 16 (R): HA 3.711 3.711 4.102 -0.391 RESID 16 (R): C 177.336 177.336 178.360 -1.024 RESID 16 (R): CA 61.632 61.632 59.780 1.852 RESID 16 (R): CB 30.520 30.520 30.075 0.445 RESID 16 (R): H 7.370 7.370 7.992 -0.622 RESID 17 (W): N 116.893 116.893 122.068 -5.175 RESID 17 (W): HA 4.481 4.481 4.339 0.142 RESID 17 (W): C 178.394 178.394 178.154 0.240 RESID 17 (W): CA 60.482 60.482 61.533 -1.051 RESID 17 (W): CB 29.372 29.372 29.259 0.113 RESID 17 (W): H 8.020 8.020 8.558 -0.538 RESID 18 (V): N 116.799 116.799 115.767 1.032 RESID 18 (V): HA 3.662 3.662 2.579 1.083 RESID 18 (V): C 179.161 179.161 177.723 1.438 RESID 18 (V): CA 65.858 65.858 65.067 0.791 RESID 18 (V): CB 31.792 31.792 30.949 0.843 RESID 18 (V): H 8.085 8.085 7.403 0.682 RESID 19 (L): N 119.595 119.595 120.581 -0.986 RESID 19 (L): HA 4.083 4.083 3.802 0.281 RESID 19 (L): C 177.759 177.759 178.761 -1.002 RESID 19 (L): CA 57.971 57.971 57.751 0.220 RESID 19 (L): CB 41.863 41.863 41.573 0.290 RESID 19 (L): H 8.035 8.035 7.235 0.800 RESID 20 (E): N 120.318 120.318 119.283 1.035 RESID 20 (E): HA 4.007 4.007 3.825 0.182 RESID 20 (E): C 178.500 178.500 179.224 -0.724 RESID 20 (E): CA 60.567 60.567 59.656 0.911 RESID 20 (E): CB 29.073 29.073 29.453 -0.380 RESID 20 (E): H 8.417 8.417 8.082 0.335 RESID 21 (R): N 115.981 115.981 117.236 -1.255 RESID 21 (R): HA 3.898 3.898 3.920 -0.022 RESID 21 (R): C 179.769 179.769 178.049 1.720 RESID 21 (R): CA 58.491 58.491 58.660 -0.169 RESID 21 (R): CB 29.966 29.966 29.695 0.271 RESID 21 (R): H 7.579 7.579 8.062 -0.483 RESID 22 (A): N 122.267 122.267 121.793 0.474 RESID 22 (A): HA 4.110 4.110 4.097 0.013 RESID 22 (A): C 180.456 180.456 179.142 1.314 RESID 22 (A): CA 54.643 54.643 54.466 0.177 RESID 22 (A): CB 19.225 19.225 19.078 0.147 RESID 22 (A): H 7.933 7.933 7.652 0.281 RESID 23 (L): N 118.139 118.139 119.880 -1.741 RESID 23 (L): HA 4.005 4.005 3.861 0.144 RESID 23 (L): C 178.843 178.843 179.436 -0.593 RESID 23 (L): CA 57.765 57.765 57.904 -0.139 RESID 23 (L): CB 39.919 39.919 41.352 -1.433 RESID 23 (L): H 8.855 8.855 8.478 0.377 RESID 24 (A): N 122.164 122.164 119.759 2.405 RESID 24 (A): HA 4.665 4.665 4.044 0.621 RESID 24 (A): C 183.206 183.206 179.529 3.677 RESID 24 (A): CA 54.812 54.812 54.499 0.313 RESID 24 (A): CB 17.820 17.820 18.302 -0.482 RESID 24 (A): H 8.238 8.238 8.026 0.212 RESID 25 (G): N 106.903 106.903 105.715 1.188 RESID 25 (G): C 174.375 174.375 175.358 -0.983 RESID 25 (G): CA 46.550 46.550 45.630 0.920 RESID 25 (G): H 7.907 7.907 7.755 0.152 RESID 26 (A): N 121.832 121.832 122.947 -1.115 RESID 26 (A): HA 4.505 4.505 4.620 -0.115 RESID 26 (A): CA 51.585 51.585 51.356 0.229 RESID 26 (A): CB 18.799 18.799 18.958 -0.159 RESID 26 (A): H 7.316 7.316 7.894 -0.578 RESID 27 (G): N 106.146 106.146 106.673 -0.527 RESID 27 (G): C 174.057 174.057 174.706 -0.649 RESID 27 (G): CA 45.333 45.333 45.161 0.172 RESID 27 (G): H 7.868 7.868 7.834 0.034 RESID 28 (L): N 120.273 120.273 120.928 -0.655 RESID 28 (L): HA 4.575 4.575 4.205 0.370 RESID 28 (L): C 175.988 175.988 177.533 -1.545 RESID 28 (L): CA 53.881 53.881 54.661 -0.780 RESID 28 (L): CB 42.540 42.540 42.108 0.432 RESID 28 (L): H 7.659 7.659 7.576 0.083 RESID 29 (T): N 118.173 118.173 119.003 -0.830 RESID 29 (T): HA 4.346 4.346 4.174 0.172 RESID 29 (T): C 173.344 173.344 173.545 -0.201 RESID 29 (T): CA 62.598 62.598 63.710 -1.112 RESID 29 (T): CB 69.423 69.423 69.363 0.060 RESID 29 (T): H 8.562 8.562 8.184 0.378 RESID 30 (C): N 128.450 128.450 127.293 1.157 RESID 30 (C): HA 6.012 6.012 4.757 1.255 RESID 30 (C): C 173.978 173.978 173.937 0.041 RESID 30 (C): CA 56.424 56.424 57.647 -1.223 RESID 30 (C): CB 29.615 29.615 28.610 1.005 RESID 30 (C): H 9.035 9.035 8.616 0.419 RESID 31 (T): N 126.377 126.377 124.811 1.566 RESID 31 (T): HA 4.442 4.442 4.601 -0.159 RESID 31 (T): C 172.683 172.683 172.566 0.117 RESID 31 (T): CA 61.956 61.956 61.658 0.298 RESID 31 (T): CB 70.624 70.624 71.855 -1.231 RESID 31 (T): H 8.510 8.510 8.517 -0.007 RESID 32 (T): N 115.988 115.988 112.800 3.188 RESID 32 (T): HA 5.454 5.454 4.803 0.651 RESID 32 (T): C 172.259 172.259 171.877 0.382 RESID 32 (T): CA 59.101 59.101 59.794 -0.693 RESID 32 (T): CB 71.173 71.173 71.156 0.017 RESID 32 (T): H 8.301 8.301 7.715 0.586 RESID 33 (F): N 117.690 117.690 119.281 -1.591 RESID 33 (F): HA 4.723 4.723 4.629 0.094 RESID 33 (F): C 174.507 174.507 175.384 -0.877 RESID 33 (F): CA 56.504 56.504 58.873 -2.369 RESID 33 (F): CB 43.589 43.589 40.127 3.462 RESID 33 (F): H 8.834 8.834 8.608 0.226 RESID 34 (E): N 118.296 118.296 115.663 2.633 RESID 34 (E): HA 4.451 4.451 4.505 -0.054 RESID 34 (E): C 174.957 174.957 174.024 0.933 RESID 34 (E): CA 56.661 56.661 57.117 -0.457 RESID 34 (E): CB 31.792 31.792 31.936 -0.144 RESID 34 (E): H 9.096 9.096 8.595 0.501 RESID 35 (N): N 108.486 108.486 113.948 -5.462 RESID 35 (N): HA 4.960 4.960 4.975 -0.015 RESID 35 (N): C 175.353 175.353 176.704 -1.351 RESID 35 (N): CA 52.364 52.364 51.388 0.976 RESID 35 (N): CB 40.932 40.932 40.509 0.423 RESID 35 (N): H 7.286 7.286 7.749 -0.463 RESID 36 (G): N 105.329 105.329 107.564 -2.235 RESID 36 (G): C 174.586 174.586 175.660 -1.074 RESID 36 (G): CA 47.533 47.533 47.226 0.307 RESID 36 (G): H 9.369 9.369 8.753 0.616 RESID 37 (N): N 120.396 120.396 118.966 1.430 RESID 37 (N): HA 4.362 4.362 4.277 0.085 RESID 37 (N): C 178.791 178.791 177.334 1.457 RESID 37 (N): CA 56.843 56.843 55.769 1.074 RESID 37 (N): CB 37.716 37.716 37.988 -0.272 RESID 37 (N): H 8.440 8.440 8.300 0.140 RESID 38 (E): N 119.334 119.334 119.145 0.189 RESID 38 (E): HA 4.058 4.058 3.828 0.230 RESID 38 (E): C 179.372 179.372 178.765 0.607 RESID 38 (E): CA 58.790 58.790 59.169 -0.379 RESID 38 (E): CB 30.692 30.692 29.513 1.179 RESID 38 (E): H 8.063 8.063 8.040 0.023 RESID 39 (V): N 119.047 119.047 119.930 -0.883 RESID 39 (V): HA 2.599 2.599 2.877 -0.278 RESID 39 (V): C 176.807 176.807 177.958 -1.151 RESID 39 (V): CA 65.222 65.222 65.521 -0.299 RESID 39 (V): CB 31.078 31.078 31.059 0.019 RESID 39 (V): H 6.844 6.844 7.195 -0.351 RESID 40 (L): N 118.385 118.385 120.990 -2.605 RESID 40 (L): HA 3.929 3.929 3.863 0.066 RESID 40 (L): C 179.584 179.584 178.143 1.441 RESID 40 (L): CA 57.943 57.943 58.038 -0.095 RESID 40 (L): CB 40.932 40.932 40.300 0.632 RESID 40 (L): H 7.715 7.715 8.081 -0.366 RESID 41 (A): N 120.091 120.091 120.024 0.067 RESID 41 (A): HA 4.158 4.158 3.810 0.348 RESID 41 (A): C 180.562 180.562 178.405 2.157 RESID 41 (A): CA 54.717 54.717 54.882 -0.165 RESID 41 (A): CB 17.853 17.853 17.984 -0.131 RESID 41 (A): H 7.671 7.671 7.663 0.008 RESID 42 (A): N 122.650 122.650 119.849 2.801 RESID 42 (A): HA 4.221 4.221 4.233 -0.012 RESID 42 (A): C 180.166 180.166 179.824 0.342 RESID 42 (A): CA 54.974 54.974 54.207 0.767 RESID 42 (A): CB 19.488 19.488 18.041 1.447 RESID 42 (A): H 7.573 7.573 7.021 0.552 RESID 43 (L): N 119.321 119.321 120.188 -0.867 RESID 43 (L): HA 5.260 5.260 4.680 0.580 RESID 43 (L): C 177.389 177.389 179.004 -1.615 RESID 43 (L): CA 55.446 55.446 57.839 -2.393 RESID 43 (L): CB 42.879 42.879 42.218 0.661 RESID 43 (L): H 8.289 8.289 8.340 -0.051 RESID 44 (A): N 118.995 118.995 119.206 -0.211 RESID 44 (A): HA 4.232 4.232 4.173 0.059 RESID 44 (A): C 178.738 178.738 178.410 0.328 RESID 44 (A): CA 54.353 54.353 54.521 -0.168 RESID 44 (A): CB 18.674 18.674 19.057 -0.383 RESID 44 (A): H 7.307 7.307 7.988 -0.681 RESID 45 (S): N 108.530 108.530 111.600 -3.070 RESID 45 (S): HA 4.761 4.761 4.509 0.252 RESID 45 (S): C 173.344 173.344 175.052 -1.708 RESID 45 (S): CA 58.682 58.682 60.521 -1.839 RESID 45 (S): CB 65.446 65.446 64.150 1.296 RESID 45 (S): H 7.772 7.772 7.484 0.288 RESID 46 (K): N 122.965 122.965 118.660 4.305 RESID 46 (K): HA 4.608 4.608 4.605 0.003 RESID 46 (K): C 172.815 172.815 173.662 -0.847 RESID 46 (K): CA 55.601 55.601 55.365 0.236 RESID 46 (K): CB 36.399 36.399 36.233 0.166 RESID 46 (K): H 8.096 8.096 8.476 -0.380 RESID 47 (T): N 111.524 111.524 112.800 -1.276 RESID 47 (T): HA 4.307 4.307 4.418 -0.111 RESID 47 (T): CA 57.896 57.896 58.085 -0.189 RESID 47 (T): CB 70.570 70.570 69.759 0.811 RESID 47 (T): H 7.708 7.708 8.087 -0.379 RESID 48 (P): HA 3.944 3.944 4.022 -0.078 RESID 48 (P): C 173.079 173.079 175.960 -2.881 RESID 48 (P): CA 60.922 60.922 62.005 -1.083 RESID 48 (P): CB 30.353 30.353 32.073 -1.720 RESID 49 (D): N 115.001 115.001 118.957 -3.956 RESID 49 (D): HA 4.460 4.460 4.395 0.065 RESID 49 (D): C 175.591 175.591 175.557 0.034 RESID 49 (D): CA 56.504 56.504 55.668 0.836 RESID 49 (D): CB 42.625 42.625 41.738 0.887 RESID 49 (D): H 8.535 8.535 8.223 0.312 RESID 50 (V): N 111.832 111.832 114.155 -2.323 RESID 50 (V): HA 4.316 4.316 4.279 0.037 RESID 50 (V): C 171.572 171.572 173.229 -1.657 RESID 50 (V): CA 60.398 60.398 61.893 -1.495 RESID 50 (V): CB 34.650 34.650 34.408 0.242 RESID 50 (V): H 7.194 7.194 7.208 -0.014 RESID 51 (L): N 127.785 127.785 128.278 -0.493 RESID 51 (L): HA 5.376 5.376 5.540 -0.164 RESID 51 (L): C 173.264 173.264 174.815 -1.551 RESID 51 (L): CA 53.137 53.137 53.190 -0.053 RESID 51 (L): CB 46.680 46.680 46.115 0.565 RESID 51 (L): H 8.049 8.049 8.444 -0.395 RESID 52 (L): N 128.943 128.943 126.288 2.655 RESID 52 (L): HA 5.312 5.312 5.112 0.200 RESID 52 (L): C 174.692 174.692 176.826 -2.134 RESID 52 (L): CA 54.313 54.313 53.616 0.697 RESID 52 (L): CB 43.961 43.961 40.973 2.988 RESID 52 (L): H 9.278 9.278 8.062 1.216 RESID 53 (S): N 116.717 116.717 117.407 -0.690 RESID 53 (S): HA 5.395 5.395 4.310 1.085 RESID 53 (S): C 173.608 173.608 173.254 0.354 RESID 53 (S): CA 56.226 56.226 60.013 -3.787 RESID 53 (S): CB 65.753 65.753 64.431 1.322 RESID 53 (S): H 9.256 9.256 7.896 1.360 RESID 54 (D): N 127.909 127.909 118.437 9.472 RESID 54 (D): HA 5.622 5.622 5.143 0.479 RESID 54 (D): C 175.723 175.723 175.287 0.436 RESID 54 (D): CA 53.268 53.268 52.782 0.486 RESID 54 (D): CB 44.386 44.386 43.878 0.508 RESID 54 (D): H 8.219 8.219 8.544 -0.325 RESID 55 (I): N 117.015 117.015 117.115 -0.100 RESID 55 (I): HA 4.116 4.116 4.539 -0.423 RESID 55 (I): C 176.913 176.913 174.587 2.326 RESID 55 (I): CA 65.290 65.290 60.263 5.027 RESID 55 (I): CB 38.487 38.487 36.937 1.550 RESID 55 (I): H 7.812 7.812 8.517 -0.705 RESID 56 (R): N 117.365 117.365 121.308 -3.943 RESID 56 (R): HA 4.379 4.379 4.444 -0.064 RESID 56 (R): C 172.788 172.788 173.671 -0.883 RESID 56 (R): CA 57.034 57.034 56.431 0.604 RESID 56 (R): CB 27.600 27.600 29.716 -2.116 RESID 56 (R): H 8.991 8.991 8.038 0.953 RESID 57 (M): N 129.539 129.539 118.001 11.538 RESID 57 (M): HA 4.767 4.767 5.055 -0.288 RESID 57 (M): CA 53.641 53.641 53.031 0.610 RESID 57 (M): CB 36.484 36.484 34.370 2.114 RESID 57 (M): H 7.501 7.501 7.700 -0.199 RESID 58 (P): HA 4.379 4.379 4.561 -0.182 RESID 58 (P): C 177.495 177.495 175.583 1.912 RESID 58 (P): CA 63.104 63.104 63.529 -0.425 RESID 58 (P): CB 31.922 31.922 29.944 1.978 RESID 59 (G): N 112.312 112.312 110.240 2.072 RESID 59 (G): C 173.793 173.793 173.172 0.621 RESID 59 (G): CA 46.430 46.430 45.728 0.702 RESID 59 (G): H 8.656 8.656 8.678 -0.022 RESID 60 (M): N 124.343 124.343 119.163 5.180 RESID 60 (M): HA 4.344 4.344 4.666 -0.322 RESID 60 (M): C 174.190 174.190 174.152 0.038 RESID 60 (M): CA 55.871 55.871 55.808 0.063 RESID 60 (M): CB 34.955 34.955 33.989 0.966 RESID 60 (M): H 7.778 7.778 8.338 -0.560 RESID 61 (D): N 124.993 124.993 115.039 9.954 RESID 61 (D): HA 4.870 4.870 4.724 0.146 RESID 61 (D): C 176.966 176.966 174.996 1.970 RESID 61 (D): CA 53.490 53.490 53.560 -0.070 RESID 61 (D): CB 42.347 42.347 41.455 0.892 RESID 61 (D): H 8.378 8.378 7.833 0.545 RESID 62 (G): N 105.163 105.163 104.930 0.233 RESID 62 (G): C 175.935 175.935 175.770 0.165 RESID 62 (G): CA 46.755 46.755 45.028 1.727 RESID 62 (G): H 10.153 10.153 8.266 1.887 RESID 63 (L): N 120.509 120.509 122.244 -1.735 RESID 63 (L): HA 4.293 4.293 4.149 0.144 RESID 63 (L): C 179.293 179.293 178.531 0.762 RESID 63 (L): CA 57.148 57.148 57.234 -0.086 RESID 63 (L): CB 40.053 40.053 41.784 -1.731 RESID 63 (L): H 8.119 8.119 8.102 0.017 RESID 64 (A): N 126.234 126.234 122.164 4.070 RESID 64 (A): HA 4.112 4.112 4.076 0.036 RESID 64 (A): C 181.223 181.223 178.974 2.249 RESID 64 (A): CA 54.802 54.802 54.847 -0.045 RESID 64 (A): CB 18.133 18.133 18.119 0.014 RESID 64 (A): H 8.303 8.303 7.645 0.658 RESID 65 (L): N 120.067 120.067 118.133 1.934 RESID 65 (L): HA 4.044 4.044 4.249 -0.205 RESID 65 (L): C 177.548 177.548 178.311 -0.763 RESID 65 (L): CA 58.197 58.197 57.254 0.943 RESID 65 (L): CB 41.727 41.727 42.591 -0.864 RESID 65 (L): H 8.398 8.398 7.800 0.598 RESID 66 (L): N 120.890 120.890 120.031 0.859 RESID 66 (L): HA 3.848 3.848 4.152 -0.304 RESID 66 (L): C 177.230 177.230 178.222 -0.992 RESID 66 (L): CA 58.736 58.736 57.239 1.497 RESID 66 (L): CB 41.803 41.803 41.902 -0.099 RESID 66 (L): H 8.203 8.203 7.974 0.229 RESID 67 (K): N 116.919 116.919 119.112 -2.193 RESID 67 (K): HA 4.004 4.004 4.036 -0.032 RESID 67 (K): C 179.452 179.452 178.705 0.747 RESID 67 (K): CA 59.733 59.733 59.117 0.616 RESID 67 (K): CB 32.415 32.415 32.232 0.183 RESID 67 (K): H 7.667 7.667 8.082 -0.415 RESID 68 (Q): N 116.851 116.851 118.332 -1.481 RESID 68 (Q): HA 4.046 4.046 4.094 -0.048 RESID 68 (Q): C 179.319 179.319 178.173 1.146 RESID 68 (Q): CA 58.820 58.820 58.715 0.105 RESID 68 (Q): CB 28.660 28.660 29.123 -0.464 RESID 68 (Q): H 7.677 7.677 7.471 0.206 RESID 69 (I): N 120.670 120.670 115.785 4.885 RESID 69 (I): HA 3.564 3.564 3.896 -0.332 RESID 69 (I): C 177.786 177.786 177.786 0.000 RESID 69 (I): CA 65.381 65.381 64.204 1.177 RESID 69 (I): CB 37.186 37.186 37.768 -0.582 RESID 69 (I): H 8.918 8.918 7.507 1.411 RESID 70 (K): N 118.002 118.002 117.350 0.652 RESID 70 (K): HA 3.936 3.936 4.217 -0.281 RESID 70 (K): C 177.944 177.944 178.011 -0.067 RESID 70 (K): CA 57.351 57.351 58.072 -0.721 RESID 70 (K): CB 31.440 31.440 32.134 -0.694 RESID 70 (K): H 8.592 8.592 7.603 0.989 RESID 71 (Q): N 114.891 114.891 117.397 -2.506 RESID 71 (Q): HA 4.063 4.063 4.189 -0.126 RESID 71 (Q): C 177.019 177.019 176.909 0.110 RESID 71 (Q): CA 58.007 58.007 57.361 0.646 RESID 71 (Q): CB 29.168 29.168 29.316 -0.148 RESID 71 (Q): H 7.266 7.266 7.546 -0.280 RESID 72 (R): N 116.364 116.364 119.264 -2.900 RESID 72 (R): HA 4.130 4.130 4.187 -0.057 RESID 72 (R): C 175.803 175.803 175.908 -0.105 RESID 72 (R): CA 57.174 57.174 57.417 -0.243 RESID 72 (R): CB 32.638 32.638 31.981 0.657 RESID 72 (R): H 7.254 7.254 8.176 -0.922 RESID 73 (H): N 116.981 116.981 113.554 3.427 RESID 73 (H): HA 4.994 4.994 4.970 0.024 RESID 73 (H): CA 53.252 53.252 53.215 0.037 RESID 73 (H): CB 31.026 31.026 30.396 0.629 RESID 73 (H): H 8.828 8.828 7.457 1.371 RESID 74 (P): HA 4.435 4.435 4.455 -0.020 RESID 74 (P): C 178.156 178.156 176.948 1.208 RESID 74 (P): CA 65.284 65.284 64.282 1.002 RESID 74 (P): CB 32.130 32.130 31.799 0.331 RESID 75 (M): N 114.676 114.676 116.578 -1.902 RESID 75 (M): HA 4.587 4.587 4.332 0.255 RESID 75 (M): C 176.067 176.067 176.082 -0.015 RESID 75 (M): CA 54.304 54.304 55.992 -1.688 RESID 75 (M): CB 31.623 31.623 32.899 -1.276 RESID 75 (M): H 8.648 8.648 7.915 0.733 RESID 76 (L): N 125.720 125.720 117.294 8.426 RESID 76 (L): HA 4.293 4.293 4.598 -0.305 RESID 76 (L): CA 53.472 53.472 51.944 1.528 RESID 76 (L): CB 43.540 43.540 42.038 1.502 RESID 76 (L): H 7.342 7.342 7.419 -0.077 RESID 77 (P): HA 4.440 4.440 4.460 -0.020 RESID 77 (P): C 175.062 175.062 175.506 -0.444 RESID 77 (P): CA 62.841 62.841 62.623 0.218 RESID 77 (P): CB 31.903 31.903 32.249 -0.346 RESID 78 (V): N 123.116 123.116 119.694 3.422 RESID 78 (V): HA 5.093 5.093 4.325 0.768 RESID 78 (V): C 175.776 175.776 174.415 1.361 RESID 78 (V): CA 60.083 60.083 61.494 -1.411 RESID 78 (V): CB 34.245 34.245 35.727 -1.482 RESID 78 (V): H 8.369 8.369 8.394 -0.025 RESID 79 (I): N 129.166 129.166 122.775 6.391 RESID 79 (I): HA 4.499 4.499 4.641 -0.142 RESID 79 (I): C 174.295 174.295 175.172 -0.877 RESID 79 (I): CA 60.030 60.030 59.922 0.108 RESID 79 (I): CB 40.222 40.222 41.383 -1.161 RESID 79 (I): H 9.436 9.436 7.909 1.527 RESID 80 (I): N 128.234 128.234 125.884 2.350 RESID 80 (I): HA 5.253 5.253 4.468 0.785 RESID 80 (I): C 173.449 173.449 174.081 -0.632 RESID 80 (I): CA 56.265 56.265 59.930 -3.665 RESID 80 (I): CB 38.176 38.176 38.047 0.129 RESID 80 (I): H 7.920 7.920 8.270 -0.350 RESID 81 (M): N 124.079 124.079 128.077 -3.998 RESID 81 (M): HA 5.489 5.489 4.696 0.793 RESID 81 (M): C 173.820 173.820 173.862 -0.042 RESID 81 (M): CA 52.889 52.889 54.701 -1.812 RESID 81 (M): CB 36.663 36.663 34.868 1.795 RESID 81 (M): H 9.028 9.028 8.190 0.838 RESID 82 (T): N 108.434 108.434 118.700 -10.266 RESID 82 (T): HA 5.134 5.134 4.546 0.588 RESID 82 (T): C 172.550 172.550 172.113 0.437 RESID 82 (T): CA 60.642 60.642 61.096 -0.454 RESID 82 (T): CB 68.843 68.843 70.635 -1.792 RESID 82 (T): H 7.098 7.098 8.138 -1.040 RESID 83 (A): N 128.991 128.991 122.431 6.560 RESID 83 (A): HA 4.678 4.678 4.819 -0.141 RESID 83 (A): C 177.812 177.812 177.815 -0.003 RESID 83 (A): CA 52.457 52.457 51.063 1.394 RESID 83 (A): CB 19.396 19.396 20.511 -1.115 RESID 83 (A): H 8.590 8.590 8.412 0.178 RESID 84 (H): N 121.904 121.904 115.361 6.543 RESID 84 (H): HA 4.576 4.576 4.394 0.182 RESID 84 (H): C 175.512 175.512 177.259 -1.747 RESID 84 (H): CA 56.674 56.674 57.573 -0.899 RESID 84 (H): CB 29.589 29.589 29.763 -0.174 RESID 84 (H): H 8.865 8.865 8.882 -0.017 RESID 85 (S): N 114.679 114.679 115.662 -0.983 RESID 85 (S): HA 4.303 4.303 3.883 0.420 RESID 85 (S): C 174.560 174.560 174.726 -0.166 RESID 85 (S): CA 58.970 58.970 60.269 -1.299 RESID 85 (S): CB 62.829 62.829 63.061 -0.232 RESID 85 (S): H 8.016 8.016 8.310 -0.294 RESID 86 (D): N 122.325 122.325 119.075 3.250 RESID 86 (D): HA 4.761 4.761 4.771 -0.010 RESID 86 (D): C 176.094 176.094 175.474 0.620 RESID 86 (D): CA 53.627 53.627 53.978 -0.351 RESID 86 (D): CB 40.942 40.942 41.070 -0.128 RESID 86 (D): H 8.054 8.054 7.599 0.455 RESID 87 (L): N 122.041 122.041 123.228 -1.187 RESID 87 (L): HA 4.069 4.069 4.130 -0.061 RESID 87 (L): C 177.892 177.892 177.381 0.511 RESID 87 (L): CA 57.182 57.182 56.532 0.650 RESID 87 (L): CB 42.015 42.015 42.453 -0.438 RESID 87 (L): H 8.005 8.005 7.591 0.414 RESID 88 (D): N 118.050 118.050 119.826 -1.776 RESID 88 (D): HA 4.370 4.370 4.270 0.100 RESID 88 (D): C 178.103 178.103 177.059 1.044 RESID 88 (D): CA 56.342 56.342 57.283 -0.941 RESID 88 (D): CB 40.280 40.280 40.514 -0.234 RESID 88 (D): H 8.243 8.243 8.596 -0.353 RESID 89 (A): N 122.780 122.780 120.828 1.952 RESID 89 (A): HA 4.038 4.038 4.137 -0.099 RESID 89 (A): C 178.526 178.526 179.081 -0.555 RESID 89 (A): CA 54.655 54.655 54.019 0.636 RESID 89 (A): CB 18.809 18.809 18.359 0.450 RESID 89 (A): H 7.890 7.890 7.389 0.501 RESID 90 (A): N 120.040 120.040 121.194 -1.154 RESID 90 (A): HA 3.254 3.254 3.706 -0.452 RESID 90 (A): C 178.976 178.976 179.407 -0.431 RESID 90 (A): CA 55.050 55.050 54.807 0.243 RESID 90 (A): CB 17.725 17.725 18.031 -0.306 RESID 90 (A): H 7.513 7.513 7.835 -0.322 RESID 91 (V): N 116.635 116.635 117.249 -0.614 RESID 91 (V): HA 3.637 3.637 3.927 -0.290 RESID 91 (V): C 178.632 178.632 177.981 0.651 RESID 91 (V): CA 65.971 65.971 65.281 0.690 RESID 91 (V): CB 31.623 31.623 31.419 0.204 RESID 91 (V): H 7.877 7.877 7.327 0.550 RESID 92 (S): N 115.439 115.439 115.466 -0.027 RESID 92 (S): HA 4.215 4.215 4.084 0.131 RESID 92 (S): C 175.961 175.961 176.394 -0.433 RESID 92 (S): CA 61.401 61.401 61.593 -0.192 RESID 92 (S): CB 62.966 62.966 62.911 0.055 RESID 92 (S): H 7.912 7.912 7.629 0.283 RESID 93 (A): N 122.647 122.647 123.269 -0.622 RESID 93 (A): HA 3.786 3.786 4.057 -0.271 RESID 93 (A): C 179.293 179.293 179.722 -0.429 RESID 93 (A): CA 55.172 55.172 54.884 0.288 RESID 93 (A): CB 17.161 17.161 17.983 -0.822 RESID 93 (A): H 8.199 8.199 8.097 0.102 RESID 94 (Y): N 117.796 117.796 117.274 0.522 RESID 94 (Y): HA 4.283 4.283 4.271 0.012 RESID 94 (Y): C 179.954 179.954 178.051 1.903 RESID 94 (Y): CA 61.216 61.216 60.058 1.158 RESID 94 (Y): CB 37.716 37.716 37.345 0.371 RESID 94 (Y): H 8.065 8.065 7.505 0.560 RESID 95 (Q): N 120.057 120.057 116.944 3.113 RESID 95 (Q): HA 4.005 4.005 4.134 -0.129 RESID 95 (Q): C 177.680 177.680 177.798 -0.118 RESID 95 (Q): CA 58.471 58.471 58.171 0.300 RESID 95 (Q): CB 28.334 28.334 27.831 0.503 RESID 95 (Q): H 8.513 8.513 7.584 0.929 RESID 96 (Q): N 115.323 115.323 117.177 -1.854 RESID 96 (Q): HA 4.321 4.321 4.262 0.059 RESID 96 (Q): C 175.538 175.538 176.859 -1.321 RESID 96 (Q): CA 55.379 55.379 56.514 -1.135 RESID 96 (Q): CB 28.915 28.915 29.709 -0.794 RESID 96 (Q): H 7.774 7.774 7.676 0.098 RESID 97 (G): N 104.173 104.173 107.734 -3.561 RESID 97 (G): C 175.168 175.168 173.645 1.523 RESID 97 (G): CA 45.491 45.491 44.546 0.945 RESID 97 (G): H 7.576 7.576 7.564 0.012 RESID 98 (A): N 123.484 123.484 121.544 1.940 RESID 98 (A): HA 4.266 4.266 4.412 -0.146 RESID 98 (A): C 176.067 176.067 176.656 -0.589 RESID 98 (A): CA 53.008 53.008 52.297 0.711 RESID 98 (A): CB 18.556 18.556 19.875 -1.319 RESID 98 (A): H 8.358 8.358 7.650 0.708 RESID 99 (F): N 123.551 123.551 120.519 3.032 RESID 99 (F): HA 4.259 4.259 4.737 -0.478 RESID 99 (F): C 175.432 175.432 175.727 -0.295 RESID 99 (F): CA 60.274 60.274 60.049 0.225 RESID 99 (F): CB 40.375 40.375 41.305 -0.930 RESID 99 (F): H 9.477 9.477 8.259 1.218 RESID 100 (D): N 110.678 110.678 114.325 -3.647 RESID 100 (D): HA 4.547 4.547 4.989 -0.442 RESID 100 (D): C 173.053 173.053 173.820 -0.767 RESID 100 (D): CA 52.527 52.527 54.026 -1.499 RESID 100 (D): CB 44.789 44.789 43.466 1.323 RESID 100 (D): H 7.683 7.683 8.096 -0.413 RESID 101 (Y): N 122.174 122.174 121.594 0.580 RESID 101 (Y): HA 5.425 5.425 5.179 0.246 RESID 101 (Y): C 172.550 172.550 174.371 -1.821 RESID 101 (Y): CA 55.865 55.865 56.347 -0.482 RESID 101 (Y): CB 41.760 41.760 39.456 2.304 RESID 101 (Y): H 9.874 9.874 8.677 1.197 RESID 102 (L): N 129.337 129.337 129.972 -0.635 RESID 102 (L): HA 4.677 4.677 4.631 0.046 RESID 102 (L): CA 50.418 50.418 50.663 -0.245 RESID 102 (L): CB 45.066 45.066 43.570 1.496 RESID 102 (L): H 8.974 8.974 7.942 1.032 RESID 103 (P): HA 4.552 4.552 4.418 0.134 RESID 103 (P): C 176.067 176.067 175.803 0.264 RESID 103 (P): CA 61.951 61.951 62.218 -0.267 RESID 103 (P): CB 31.829 31.829 32.304 -0.475 RESID 104 (K): N 118.403 118.403 119.783 -1.380 RESID 104 (K): HA 4.459 4.459 5.035 -0.576 RESID 104 (K): CA 53.204 53.204 53.363 -0.159 RESID 104 (K): CB 34.500 34.500 32.055 2.445 RESID 104 (K): H 8.013 8.013 8.183 -0.170 RESID 105 (P): HA 4.258 4.258 4.536 -0.278 RESID 105 (P): C 174.930 174.930 175.998 -1.068 RESID 105 (P): CA 62.213 62.213 63.123 -0.910 RESID 105 (P): CB 34.151 34.151 31.948 2.203 RESID 106 (F): N 116.796 116.796 119.811 -3.015 RESID 106 (F): HA 5.169 5.169 4.759 0.410 RESID 106 (F): C 175.194 175.194 174.359 0.835 RESID 106 (F): CA 53.244 53.244 55.476 -2.232 RESID 106 (F): CB 40.477 40.477 41.024 -0.547 RESID 106 (F): H 7.399 7.399 7.631 -0.232 RESID 107 (D): N 122.212 122.212 122.785 -0.573 RESID 107 (D): HA 4.823 4.823 4.834 -0.011 RESID 107 (D): C 177.812 177.812 177.463 0.349 RESID 107 (D): CA 53.392 53.392 53.549 -0.157 RESID 107 (D): CB 42.455 42.455 41.269 1.186 RESID 107 (D): H 9.047 9.047 8.588 0.459 RESID 108 (I): N 127.963 127.963 122.102 5.861 RESID 108 (I): HA 3.949 3.949 3.944 0.005 RESID 108 (I): C 176.226 176.226 177.019 -0.793 RESID 108 (I): CA 63.105 63.105 63.984 -0.879 RESID 108 (I): CB 37.665 37.665 37.117 0.548 RESID 108 (I): H 8.898 8.898 8.491 0.407 RESID 109 (D): N 119.804 119.804 120.544 -0.740 RESID 109 (D): HA 4.393 4.393 4.335 0.058 RESID 109 (D): C 179.848 179.848 179.026 0.822 RESID 109 (D): CA 57.483 57.483 58.196 -0.713 RESID 109 (D): CB 39.986 39.986 40.334 -0.348 RESID 109 (D): H 8.098 8.098 8.556 -0.458 RESID 110 (E): N 121.667 121.667 118.647 3.020 RESID 110 (E): HA 4.085 4.085 4.310 -0.225 RESID 110 (E): C 178.976 178.976 178.430 0.546 RESID 110 (E): CA 58.790 58.790 58.014 0.776 RESID 110 (E): CB 29.330 29.330 30.172 -0.842 RESID 110 (E): H 8.059 8.059 8.069 -0.010 RESID 111 (A): N 122.208 122.208 123.524 -1.316 RESID 111 (A): HA 3.758 3.758 4.161 -0.403 RESID 111 (A): C 178.605 178.605 179.712 -1.107 RESID 111 (A): CA 55.320 55.320 55.240 0.080 RESID 111 (A): CB 18.174 18.174 18.546 -0.372 RESID 111 (A): H 7.903 7.903 7.613 0.290 RESID 112 (V): N 116.429 116.429 118.608 -2.179 RESID 112 (V): HA 3.194 3.194 3.645 -0.451 RESID 112 (V): C 177.230 177.230 177.890 -0.660 RESID 112 (V): CA 67.154 67.154 66.222 0.932 RESID 112 (V): CB 31.538 31.538 30.970 0.568 RESID 112 (V): H 8.032 8.032 8.616 -0.584 RESID 113 (A): N 120.198 120.198 119.832 0.366 RESID 113 (A): HA 4.159 4.159 4.220 -0.061 RESID 113 (A): C 180.589 180.589 179.051 1.538 RESID 113 (A): CA 54.902 54.902 54.231 0.671 RESID 113 (A): CB 17.980 17.980 18.757 -0.777 RESID 113 (A): H 7.723 7.723 7.865 -0.142 RESID 114 (L): N 120.742 120.742 120.078 0.664 RESID 114 (L): HA 4.102 4.102 4.303 -0.201 RESID 114 (L): C 178.605 178.605 178.252 0.353 RESID 114 (L): CA 58.181 58.181 57.243 0.938 RESID 114 (L): CB 42.032 42.032 42.176 -0.144 RESID 114 (L): H 7.928 7.928 7.442 0.486 RESID 115 (V): N 119.478 119.478 118.533 0.945 RESID 115 (V): HA 3.250 3.250 3.588 -0.338 RESID 115 (V): C 177.548 177.548 178.277 -0.729 RESID 115 (V): CA 67.168 67.168 66.996 0.172 RESID 115 (V): CB 30.760 30.760 31.326 -0.566 RESID 115 (V): H 7.846 7.846 8.353 -0.507 RESID 116 (E): N 117.570 117.570 117.309 0.261 RESID 116 (E): HA 3.809 3.809 4.171 -0.362 RESID 116 (E): C 179.557 179.557 178.755 0.802 RESID 116 (E): CA 59.974 59.974 58.204 1.770 RESID 116 (E): CB 29.084 29.084 29.198 -0.114 RESID 116 (E): H 8.462 8.462 8.011 0.451 RESID 117 (R): N 120.263 120.263 120.041 0.222 RESID 117 (R): HA 4.109 4.109 4.116 -0.007 RESID 117 (R): C 178.500 178.500 178.512 -0.012 RESID 117 (R): CA 59.411 59.411 59.616 -0.205 RESID 117 (R): CB 30.414 30.414 30.223 0.191 RESID 117 (R): H 8.090 8.090 7.667 0.423 RESID 118 (A): N 122.157 122.157 119.069 3.088 RESID 118 (A): HA 3.467 3.467 4.153 -0.686 RESID 118 (A): C 178.632 178.632 178.956 -0.324 RESID 118 (A): CA 54.739 54.739 53.831 0.908 RESID 118 (A): CB 18.280 18.280 17.910 0.370 RESID 118 (A): H 8.005 8.005 7.321 0.684 RESID 119 (I): N 115.429 115.429 119.099 -3.670 RESID 119 (I): HA 3.706 3.706 3.783 -0.077 RESID 119 (I): C 177.442 177.442 178.455 -1.013 RESID 119 (I): CA 63.910 63.910 64.886 -0.976 RESID 119 (I): CB 37.939 37.939 37.818 0.121 RESID 119 (I): H 7.788 7.788 7.328 0.460 RESID 120 (S): N 114.902 114.902 116.121 -1.219 RESID 120 (S): HA 4.285 4.285 4.303 -0.018 RESID 120 (S): C 175.142 175.142 176.091 -0.949 RESID 120 (S): CA 59.871 59.871 61.370 -1.499 RESID 120 (S): CB 63.522 63.522 62.985 0.537 RESID 120 (S): H 7.881 7.881 8.553 -0.672 RESID 121 (H): N 119.927 119.927 118.203 1.724 RESID 121 (H): HA 4.439 4.439 4.178 0.261 RESID 121 (H): C 174.957 174.957 175.955 -0.998 RESID 121 (H): CA 57.362 57.362 58.798 -1.436 RESID 121 (H): CB 29.496 29.496 29.863 -0.367 RESID 121 (H): H 7.960 7.960 8.056 -0.096 RESID 122 (Y): N 118.745 118.745 116.244 2.501 RESID 122 (Y): HA 4.455 4.455 4.632 -0.177 RESID 122 (Y): C 175.353 175.353 176.363 -1.010 RESID 122 (Y): CA 58.528 58.528 59.006 -0.478 RESID 122 (Y): CB 38.726 38.726 39.350 -0.624 RESID 122 (Y): H 7.776 7.776 8.182 -0.406 RESID 123 (Q): N 121.424 121.424 118.561 2.863 RESID 123 (Q): HA 4.294 4.294 4.653 -0.359 RESID 123 (Q): C 174.560 174.560 174.947 -0.387 RESID 123 (Q): CA 55.658 55.658 56.210 -0.552 RESID 123 (Q): CB 29.877 29.877 30.177 -0.300 RESID 123 (Q): H 7.904 7.904 8.124 -0.220 N HA C CA CB H RESID 3 (R): 3.848 0.386 1.096 -1.013 1.175 0.605 RESID 4 (G): -0.036 ----- -1.012 0.900 ----- -0.219 RESID 5 (I): 2.392 0.695 0.770 -1.406 0.912 1.307 RESID 6 (V): 2.082 0.467 -0.412 -1.795 1.638 1.025 RESID 7 (W): -1.340 1.165 -0.230 -1.370 2.285 0.460 RESID 8 (V): -1.954 0.710 0.005 -1.008 1.479 0.095 RESID 9 (V): -2.082 0.805 -1.418 -1.776 2.097 0.721 RESID 10 (D): -0.604 -0.292 0.432 2.288 0.256 -0.099 RESID 11 (D): 3.387 -0.179 0.270 1.709 -1.069 0.347 RESID 12 (D): 5.011 -0.039 0.333 -0.723 -1.009 2.577 RESID 13 (S): 5.089 -0.368 0.143 0.506 -0.525 0.253 RESID 14 (S): 1.113 -0.074 -0.122 0.164 -0.422 0.001 RESID 15 (I): 2.725 -0.046 0.119 -0.791 -0.985 -0.799 RESID 16 (R): -3.884 -0.391 -1.024 1.852 0.445 -0.622 RESID 17 (W): -5.175 0.142 0.240 -1.051 0.113 -0.538 RESID 18 (V): 1.032 1.083 1.438 0.791 0.843 0.682 RESID 19 (L): -0.986 0.281 -1.002 0.220 0.290 0.800 RESID 20 (E): 1.035 0.182 -0.724 0.911 -0.380 0.335 RESID 21 (R): -1.255 -0.022 1.720 -0.169 0.271 -0.483 RESID 22 (A): 0.474 0.013 1.314 0.177 0.147 0.281 RESID 23 (L): -1.741 0.144 -0.593 -0.139 -1.433 0.377 RESID 24 (A): 2.405 0.621 3.677 0.313 -0.482 0.212 RESID 25 (G): 1.188 ----- -0.983 0.920 ----- 0.152 RESID 26 (A): -1.115 -0.115 ----- 0.229 -0.159 -0.578 RESID 27 (G): -0.527 ----- -0.649 0.172 ----- 0.034 RESID 28 (L): -0.655 0.370 -1.545 -0.780 0.432 0.083 RESID 29 (T): -0.830 0.172 -0.201 -1.112 0.060 0.378 RESID 30 (C): 1.157 1.255 0.041 -1.223 1.005 0.419 RESID 31 (T): 1.566 -0.159 0.117 0.298 -1.231 -0.007 RESID 32 (T): 3.188 0.651 0.382 -0.693 0.017 0.586 RESID 33 (F): -1.591 0.094 -0.877 -2.369 3.462 0.226 RESID 34 (E): 2.633 -0.054 0.933 -0.457 -0.144 0.501 RESID 35 (N): -5.462 -0.015 -1.351 0.976 0.423 -0.463 RESID 36 (G): -2.235 ----- -1.074 0.307 ----- 0.616 RESID 37 (N): 1.430 0.085 1.457 1.074 -0.272 0.140 RESID 38 (E): 0.189 0.230 0.607 -0.379 1.179 0.023 RESID 39 (V): -0.883 -0.278 -1.151 -0.299 0.019 -0.351 RESID 40 (L): -2.605 0.066 1.441 -0.095 0.632 -0.366 RESID 41 (A): 0.067 0.348 2.157 -0.165 -0.131 0.008 RESID 42 (A): 2.801 -0.012 0.342 0.767 1.447 0.552 RESID 43 (L): -0.867 0.580 -1.615 -2.393 0.661 -0.051 RESID 44 (A): -0.211 0.059 0.328 -0.168 -0.383 -0.681 RESID 45 (S): -3.070 0.252 -1.708 -1.839 1.296 0.288 RESID 46 (K): 4.305 0.003 -0.847 0.236 0.166 -0.380 RESID 47 (T): -1.276 -0.111 ----- -0.189 0.811 -0.379 RESID 48 (P): ----- -0.078 -2.881 -1.083 -1.720 ----- RESID 49 (D): -3.956 0.065 0.034 0.836 0.887 0.312 RESID 50 (V): -2.323 0.037 -1.657 -1.495 0.242 -0.014 RESID 51 (L): -0.493 -0.164 -1.551 -0.053 0.565 -0.395 RESID 52 (L): 2.655 0.200 -2.134 0.697 2.988 1.216 RESID 53 (S): -0.690 1.085 0.354 -3.787 1.322 1.360 RESID 54 (D): 9.472 0.479 0.436 0.486 0.508 -0.325 RESID 55 (I): -0.100 -0.423 2.326 5.027 1.550 -0.705 RESID 56 (R): -3.943 -0.064 -0.883 0.604 -2.116 0.953 RESID 57 (M): 11.538 -0.288 ----- 0.610 2.114 -0.199 RESID 58 (P): ----- -0.182 1.912 -0.425 1.978 ----- RESID 59 (G): 2.072 ----- 0.621 0.702 ----- -0.022 RESID 60 (M): 5.180 -0.322 0.038 0.063 0.966 -0.560 RESID 61 (D): 9.954 0.146 1.970 -0.070 0.892 0.545 RESID 62 (G): 0.233 ----- 0.165 1.727 ----- 1.887 RESID 63 (L): -1.735 0.144 0.762 -0.086 -1.731 0.017 RESID 64 (A): 4.070 0.036 2.249 -0.045 0.014 0.658 RESID 65 (L): 1.934 -0.205 -0.763 0.943 -0.864 0.598 RESID 66 (L): 0.859 -0.304 -0.992 1.497 -0.099 0.229 RESID 67 (K): -2.193 -0.032 0.747 0.616 0.183 -0.415 RESID 68 (Q): -1.481 -0.048 1.146 0.105 -0.464 0.206 RESID 69 (I): 4.885 -0.332 0.000 1.177 -0.582 1.411 RESID 70 (K): 0.652 -0.281 -0.067 -0.721 -0.694 0.989 RESID 71 (Q): -2.506 -0.126 0.110 0.646 -0.148 -0.280 RESID 72 (R): -2.900 -0.057 -0.105 -0.243 0.657 -0.922 RESID 73 (H): 3.427 0.024 ----- 0.037 0.629 1.371 RESID 74 (P): ----- -0.020 1.208 1.002 0.331 ----- RESID 75 (M): -1.902 0.255 -0.015 -1.688 -1.276 0.733 RESID 76 (L): 8.426 -0.305 ----- 1.528 1.502 -0.077 RESID 77 (P): ----- -0.020 -0.444 0.218 -0.346 ----- RESID 78 (V): 3.422 0.768 1.361 -1.411 -1.482 -0.025 RESID 79 (I): 6.391 -0.142 -0.877 0.108 -1.161 1.527 RESID 80 (I): 2.350 0.785 -0.632 -3.665 0.129 -0.350 RESID 81 (M): -3.998 0.793 -0.042 -1.812 1.795 0.838 RESID 82 (T): -10.266 0.588 0.437 -0.454 -1.792 -1.040 RESID 83 (A): 6.560 -0.141 -0.003 1.394 -1.115 0.178 RESID 84 (H): 6.543 0.182 -1.747 -0.899 -0.174 -0.017 RESID 85 (S): -0.983 0.420 -0.166 -1.299 -0.232 -0.294 RESID 86 (D): 3.250 -0.010 0.620 -0.351 -0.128 0.455 RESID 87 (L): -1.187 -0.061 0.511 0.650 -0.438 0.414 RESID 88 (D): -1.776 0.100 1.044 -0.941 -0.234 -0.353 RESID 89 (A): 1.952 -0.099 -0.555 0.636 0.450 0.501 RESID 90 (A): -1.154 -0.452 -0.431 0.243 -0.306 -0.322 RESID 91 (V): -0.614 -0.290 0.651 0.690 0.204 0.550 RESID 92 (S): -0.027 0.131 -0.433 -0.192 0.055 0.283 RESID 93 (A): -0.622 -0.271 -0.429 0.288 -0.822 0.102 RESID 94 (Y): 0.522 0.012 1.903 1.158 0.371 0.560 RESID 95 (Q): 3.113 -0.129 -0.118 0.300 0.503 0.929 RESID 96 (Q): -1.854 0.059 -1.321 -1.135 -0.794 0.098 RESID 97 (G): -3.561 ----- 1.523 0.945 ----- 0.012 RESID 98 (A): 1.940 -0.146 -0.589 0.711 -1.319 0.708 RESID 99 (F): 3.032 -0.478 -0.295 0.225 -0.930 1.218 RESID 100 (D): -3.647 -0.442 -0.767 -1.499 1.323 -0.413 RESID 101 (Y): 0.580 0.246 -1.821 -0.482 2.304 1.197 RESID 102 (L): -0.635 0.046 ----- -0.245 1.496 1.032 RESID 103 (P): ----- 0.134 0.264 -0.267 -0.475 ----- RESID 104 (K): -1.380 -0.576 ----- -0.159 2.445 -0.170 RESID 105 (P): ----- -0.278 -1.068 -0.910 2.203 ----- RESID 106 (F): -3.015 0.410 0.835 -2.232 -0.547 -0.232 RESID 107 (D): -0.573 -0.011 0.349 -0.157 1.186 0.459 RESID 108 (I): 5.861 0.005 -0.793 -0.879 0.548 0.407 RESID 109 (D): -0.740 0.058 0.822 -0.713 -0.348 -0.458 RESID 110 (E): 3.020 -0.225 0.546 0.776 -0.842 -0.010 RESID 111 (A): -1.316 -0.403 -1.107 0.080 -0.372 0.290 RESID 112 (V): -2.179 -0.451 -0.660 0.932 0.568 -0.584 RESID 113 (A): 0.366 -0.061 1.538 0.671 -0.777 -0.142 RESID 114 (L): 0.664 -0.201 0.353 0.938 -0.144 0.486 RESID 115 (V): 0.945 -0.338 -0.729 0.172 -0.566 -0.507 RESID 116 (E): 0.261 -0.362 0.802 1.770 -0.114 0.451 RESID 117 (R): 0.222 -0.007 -0.012 -0.205 0.191 0.423 RESID 118 (A): 3.088 -0.686 -0.324 0.908 0.370 0.684 RESID 119 (I): -3.670 -0.077 -1.013 -0.976 0.121 0.460 RESID 120 (S): -1.219 -0.018 -0.949 -1.499 0.537 -0.672 RESID 121 (H): 1.724 0.261 -0.998 -1.436 -0.367 -0.096 RESID 122 (Y): 2.501 -0.177 -1.010 -0.478 -0.624 -0.406 RESID 123 (Q): 2.863 -0.359 -0.387 -0.552 -0.300 -0.220 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 115 Average Difference: -0.579 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 129 Average Difference: -0.064 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 115 Average Difference: 0.024 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 122 Average Difference: 0.090 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 115 Average Difference: -0.184 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 115 Average Difference: -0.214 +/- 0.617 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 3.967 0.486 RESID 2 (Q): C 174.930 174.930 175.362 -0.432 RESID 2 (Q): CA 55.627 55.627 56.757 -1.130 RESID 2 (Q): CB 29.312 29.312 27.470 1.843 RESID 3 (R): N 121.349 121.349 119.524 1.825 RESID 3 (R): HA 4.390 4.390 3.936 0.454 RESID 3 (R): C 175.723 175.723 174.324 1.399 RESID 3 (R): CA 56.041 56.041 57.233 -1.192 RESID 3 (R): CB 31.395 31.395 30.567 0.828 RESID 3 (R): H 8.451 8.451 8.274 0.177 RESID 4 (G): N 107.889 107.889 106.512 1.377 RESID 4 (G): C 171.122 171.122 172.667 -1.545 RESID 4 (G): CA 45.333 45.333 44.555 0.778 RESID 4 (G): H 8.037 8.037 8.289 -0.252 RESID 5 (I): N 122.674 122.674 121.115 1.559 RESID 5 (I): HA 4.731 4.731 3.973 0.758 RESID 5 (I): C 175.459 175.459 175.379 0.080 RESID 5 (I): CA 60.614 60.614 62.805 -2.191 RESID 5 (I): CB 39.535 39.535 38.550 0.985 RESID 5 (I): H 9.605 9.605 8.154 1.451 RESID 6 (V): N 127.532 127.532 126.352 1.180 RESID 6 (V): HA 4.892 4.892 4.337 0.555 RESID 6 (V): C 174.110 174.110 174.477 -0.367 RESID 6 (V): CA 59.255 59.255 61.395 -2.140 RESID 6 (V): CB 34.530 34.530 33.826 0.704 RESID 6 (V): H 9.135 9.135 8.127 1.008 RESID 7 (W): N 127.409 127.409 127.903 -0.494 RESID 7 (W): HA 6.447 6.447 4.985 1.462 RESID 7 (W): C 175.089 175.089 175.105 -0.016 RESID 7 (W): CA 52.797 52.797 54.142 -1.345 RESID 7 (W): CB 33.255 33.255 30.988 2.267 RESID 7 (W): H 8.544 8.544 8.097 0.447 RESID 8 (V): N 122.270 122.270 123.920 -1.650 RESID 8 (V): HA 5.135 5.135 4.467 0.668 RESID 8 (V): C 173.820 173.820 174.025 -0.205 RESID 8 (V): CA 60.457 60.457 60.990 -0.533 RESID 8 (V): CB 35.893 35.893 33.967 1.926 RESID 8 (V): H 8.643 8.643 8.524 0.119 RESID 9 (V): N 126.806 126.806 128.700 -1.894 RESID 9 (V): HA 5.192 5.192 4.286 0.906 RESID 9 (V): C 172.550 172.550 173.884 -1.334 RESID 9 (V): CA 58.384 58.384 61.064 -2.680 RESID 9 (V): CB 34.135 34.135 31.858 2.277 RESID 9 (V): H 9.113 9.113 8.665 0.448 RESID 10 (D): N 125.011 125.011 124.653 0.358 RESID 10 (D): HA 4.554 4.554 4.822 -0.268 RESID 10 (D): C 174.877 174.877 174.230 0.647 RESID 10 (D): CA 55.066 55.066 52.926 2.140 RESID 10 (D): CB 44.131 44.131 43.329 0.802 RESID 10 (D): H 7.881 7.881 7.996 -0.115 RESID 11 (D): N 124.048 124.048 120.299 3.749 RESID 11 (D): HA 4.613 4.613 4.785 -0.172 RESID 11 (D): C 175.089 175.089 174.709 0.380 RESID 11 (D): CA 55.346 55.346 54.222 1.124 RESID 11 (D): CB 39.583 39.583 40.100 -0.517 RESID 11 (D): H 9.166 9.166 8.552 0.614 RESID 12 (D): N 125.165 125.165 119.894 5.271 RESID 12 (D): HA 4.757 4.757 4.764 -0.007 RESID 12 (D): C 176.993 176.993 176.501 0.492 RESID 12 (D): CA 53.112 53.112 53.847 -0.735 RESID 12 (D): CB 41.072 41.072 43.971 -2.899 RESID 12 (D): H 10.290 10.290 7.597 2.693 RESID 13 (S): N 123.818 123.818 120.761 3.057 RESID 13 (S): HA 3.719 3.719 4.322 -0.603 RESID 13 (S): C 176.146 176.146 175.978 0.168 RESID 13 (S): CA 61.341 61.341 60.650 0.691 RESID 13 (S): CB 62.638 62.638 63.485 -0.847 RESID 13 (S): H 8.993 8.993 8.673 0.320 RESID 14 (S): N 118.714 118.714 118.522 0.192 RESID 14 (S): HA 4.322 4.322 4.462 -0.140 RESID 14 (S): C 176.411 176.411 176.174 0.237 RESID 14 (S): CA 61.717 61.717 60.726 0.991 RESID 14 (S): CB 62.554 62.554 63.145 -0.591 RESID 14 (S): H 8.499 8.499 7.709 0.790 RESID 15 (I): N 122.822 122.822 120.186 2.636 RESID 15 (I): HA 3.972 3.972 3.767 0.205 RESID 15 (I): C 177.786 177.786 178.163 -0.377 RESID 15 (I): CA 60.784 60.784 63.607 -2.823 RESID 15 (I): CB 36.016 36.016 36.597 -0.581 RESID 15 (I): H 7.011 7.011 7.716 -0.705 RESID 16 (R): N 116.580 116.580 118.104 -1.524 RESID 16 (R): HA 3.711 3.711 4.165 -0.454 RESID 16 (R): C 177.336 177.336 178.647 -1.311 RESID 16 (R): CA 61.632 61.632 59.204 2.428 RESID 16 (R): CB 30.520 30.520 30.166 0.354 RESID 16 (R): H 7.370 7.370 7.696 -0.326 RESID 17 (W): N 116.893 116.893 122.486 -5.593 RESID 17 (W): HA 4.481 4.481 4.437 0.044 RESID 17 (W): C 178.394 178.394 177.610 0.784 RESID 17 (W): CA 60.482 60.482 61.460 -0.978 RESID 17 (W): CB 29.372 29.372 29.330 0.042 RESID 17 (W): H 8.020 8.020 7.469 0.551 RESID 18 (V): N 116.799 116.799 117.707 -0.908 RESID 18 (V): HA 3.662 3.662 2.667 0.995 RESID 18 (V): C 179.161 179.161 177.780 1.381 RESID 18 (V): CA 65.858 65.858 66.095 -0.237 RESID 18 (V): CB 31.792 31.792 30.905 0.887 RESID 18 (V): H 8.085 8.085 8.496 -0.411 RESID 19 (L): N 119.595 119.595 119.906 -0.311 RESID 19 (L): HA 4.083 4.083 3.828 0.255 RESID 19 (L): C 177.759 177.759 178.673 -0.914 RESID 19 (L): CA 57.971 57.971 57.926 0.045 RESID 19 (L): CB 41.863 41.863 41.548 0.315 RESID 19 (L): H 8.035 8.035 7.335 0.700 RESID 20 (E): N 120.318 120.318 119.521 0.797 RESID 20 (E): HA 4.007 4.007 3.866 0.141 RESID 20 (E): C 178.500 178.500 179.296 -0.796 RESID 20 (E): CA 60.567 60.567 59.383 1.184 RESID 20 (E): CB 29.073 29.073 29.419 -0.346 RESID 20 (E): H 8.417 8.417 7.613 0.804 RESID 21 (R): N 115.981 115.981 117.040 -1.059 RESID 21 (R): HA 3.898 3.898 3.915 -0.017 RESID 21 (R): C 179.769 179.769 178.061 1.708 RESID 21 (R): CA 58.491 58.491 58.554 -0.063 RESID 21 (R): CB 29.966 29.966 29.623 0.343 RESID 21 (R): H 7.579 7.579 7.994 -0.415 RESID 22 (A): N 122.267 122.267 121.841 0.426 RESID 22 (A): HA 4.110 4.110 4.218 -0.108 RESID 22 (A): C 180.456 180.456 179.654 0.802 RESID 22 (A): CA 54.643 54.643 54.385 0.258 RESID 22 (A): CB 19.225 19.225 18.758 0.467 RESID 22 (A): H 7.933 7.933 7.592 0.341 RESID 23 (L): N 118.139 118.139 119.802 -1.663 RESID 23 (L): HA 4.005 4.005 3.894 0.111 RESID 23 (L): C 178.843 178.843 179.411 -0.568 RESID 23 (L): CA 57.765 57.765 57.870 -0.105 RESID 23 (L): CB 39.919 39.919 41.425 -1.506 RESID 23 (L): H 8.855 8.855 8.612 0.243 RESID 24 (A): N 122.164 122.164 119.856 2.308 RESID 24 (A): HA 4.665 4.665 4.042 0.623 RESID 24 (A): C 183.206 183.206 179.523 3.683 RESID 24 (A): CA 54.812 54.812 54.483 0.328 RESID 24 (A): CB 17.820 17.820 18.312 -0.492 RESID 24 (A): H 8.238 8.238 8.029 0.209 RESID 25 (G): N 106.903 106.903 105.709 1.194 RESID 25 (G): C 174.375 174.375 175.372 -0.997 RESID 25 (G): CA 46.550 46.550 45.621 0.929 RESID 25 (G): H 7.907 7.907 7.629 0.278 RESID 26 (A): N 121.832 121.832 122.928 -1.096 RESID 26 (A): HA 4.505 4.505 4.598 -0.093 RESID 26 (A): CA 51.585 51.585 51.484 0.101 RESID 26 (A): CB 18.799 18.799 18.986 -0.188 RESID 26 (A): H 7.316 7.316 7.775 -0.459 RESID 27 (G): N 106.146 106.146 106.689 -0.543 RESID 27 (G): C 174.057 174.057 174.294 -0.237 RESID 27 (G): CA 45.333 45.333 45.051 0.282 RESID 27 (G): H 7.868 7.868 7.901 -0.033 RESID 28 (L): N 120.273 120.273 121.542 -1.269 RESID 28 (L): HA 4.575 4.575 4.153 0.422 RESID 28 (L): C 175.988 175.988 177.061 -1.073 RESID 28 (L): CA 53.881 53.881 54.860 -0.979 RESID 28 (L): CB 42.540 42.540 41.841 0.699 RESID 28 (L): H 7.659 7.659 7.530 0.129 RESID 29 (T): N 118.173 118.173 118.473 -0.300 RESID 29 (T): HA 4.346 4.346 4.187 0.159 RESID 29 (T): C 173.344 173.344 173.725 -0.381 RESID 29 (T): CA 62.598 62.598 63.022 -0.424 RESID 29 (T): CB 69.423 69.423 68.442 0.981 RESID 29 (T): H 8.562 8.562 8.187 0.375 RESID 30 (C): N 128.450 128.450 127.242 1.208 RESID 30 (C): HA 6.012 6.012 4.583 1.429 RESID 30 (C): C 173.978 173.978 174.215 -0.237 RESID 30 (C): CA 56.424 56.424 57.772 -1.348 RESID 30 (C): CB 29.615 29.615 28.990 0.625 RESID 30 (C): H 9.035 9.035 8.652 0.383 RESID 31 (T): N 126.377 126.377 124.240 2.137 RESID 31 (T): HA 4.442 4.442 4.495 -0.053 RESID 31 (T): C 172.683 172.683 172.425 0.258 RESID 31 (T): CA 61.956 61.956 61.739 0.217 RESID 31 (T): CB 70.624 70.624 71.134 -0.510 RESID 31 (T): H 8.510 8.510 8.360 0.150 RESID 32 (T): N 115.988 115.988 114.177 1.811 RESID 32 (T): HA 5.454 5.454 4.809 0.645 RESID 32 (T): C 172.259 172.259 172.128 0.131 RESID 32 (T): CA 59.101 59.101 60.227 -1.126 RESID 32 (T): CB 71.173 71.173 71.531 -0.359 RESID 32 (T): H 8.301 8.301 7.760 0.541 RESID 33 (F): N 117.690 117.690 121.247 -3.557 RESID 33 (F): HA 4.723 4.723 4.741 -0.018 RESID 33 (F): C 174.507 174.507 175.812 -1.305 RESID 33 (F): CA 56.504 56.504 58.461 -1.957 RESID 33 (F): CB 43.589 43.589 40.389 3.200 RESID 33 (F): H 8.834 8.834 8.737 0.097 RESID 34 (E): N 118.296 118.296 115.606 2.690 RESID 34 (E): HA 4.451 4.451 4.468 -0.017 RESID 34 (E): C 174.957 174.957 174.231 0.726 RESID 34 (E): CA 56.661 56.661 57.034 -0.373 RESID 34 (E): CB 31.792 31.792 31.204 0.588 RESID 34 (E): H 9.096 9.096 8.394 0.702 RESID 35 (N): N 108.486 108.486 114.595 -6.109 RESID 35 (N): HA 4.960 4.960 5.021 -0.061 RESID 35 (N): C 175.353 175.353 176.770 -1.417 RESID 35 (N): CA 52.364 52.364 51.324 1.040 RESID 35 (N): CB 40.932 40.932 40.668 0.264 RESID 35 (N): H 7.286 7.286 7.765 -0.479 RESID 36 (G): N 105.329 105.329 107.675 -2.346 RESID 36 (G): C 174.586 174.586 175.365 -0.779 RESID 36 (G): CA 47.533 47.533 47.069 0.464 RESID 36 (G): H 9.369 9.369 8.733 0.636 RESID 37 (N): N 120.396 120.396 118.379 2.017 RESID 37 (N): HA 4.362 4.362 4.284 0.078 RESID 37 (N): C 178.791 178.791 177.179 1.612 RESID 37 (N): CA 56.843 56.843 55.911 0.932 RESID 37 (N): CB 37.716 37.716 37.908 -0.192 RESID 37 (N): H 8.440 8.440 8.122 0.318 RESID 38 (E): N 119.334 119.334 119.299 0.035 RESID 38 (E): HA 4.058 4.058 3.834 0.224 RESID 38 (E): C 179.372 179.372 178.775 0.597 RESID 38 (E): CA 58.790 58.790 59.107 -0.317 RESID 38 (E): CB 30.692 30.692 29.375 1.317 RESID 38 (E): H 8.063 8.063 7.969 0.094 RESID 39 (V): N 119.047 119.047 119.864 -0.817 RESID 39 (V): HA 2.599 2.599 3.068 -0.469 RESID 39 (V): C 176.807 176.807 178.223 -1.416 RESID 39 (V): CA 65.222 65.222 65.360 -0.138 RESID 39 (V): CB 31.078 31.078 30.922 0.155 RESID 39 (V): H 6.844 6.844 7.176 -0.332 RESID 40 (L): N 118.385 118.385 121.843 -3.458 RESID 40 (L): HA 3.929 3.929 4.043 -0.114 RESID 40 (L): C 179.584 179.584 178.819 0.765 RESID 40 (L): CA 57.943 57.943 58.097 -0.154 RESID 40 (L): CB 40.932 40.932 40.144 0.788 RESID 40 (L): H 7.715 7.715 8.132 -0.417 RESID 41 (A): N 120.091 120.091 120.786 -0.695 RESID 41 (A): HA 4.158 4.158 3.892 0.266 RESID 41 (A): C 180.562 180.562 179.582 0.980 RESID 41 (A): CA 54.717 54.717 54.943 -0.226 RESID 41 (A): CB 17.853 17.853 17.864 -0.011 RESID 41 (A): H 7.671 7.671 7.698 -0.027 RESID 42 (A): N 122.650 122.650 120.264 2.386 RESID 42 (A): HA 4.221 4.221 4.176 0.045 RESID 42 (A): C 180.166 180.166 179.717 0.449 RESID 42 (A): CA 54.974 54.974 54.340 0.633 RESID 42 (A): CB 19.488 19.488 18.150 1.338 RESID 42 (A): H 7.573 7.573 7.159 0.414 RESID 43 (L): N 119.321 119.321 121.485 -2.164 RESID 43 (L): HA 5.260 5.260 4.617 0.643 RESID 43 (L): C 177.389 177.389 179.838 -2.449 RESID 43 (L): CA 55.446 55.446 57.843 -2.397 RESID 43 (L): CB 42.879 42.879 42.026 0.854 RESID 43 (L): H 8.289 8.289 8.427 -0.138 RESID 44 (A): N 118.995 118.995 119.903 -0.908 RESID 44 (A): HA 4.232 4.232 4.108 0.124 RESID 44 (A): C 178.738 178.738 178.882 -0.144 RESID 44 (A): CA 54.353 54.353 54.622 -0.269 RESID 44 (A): CB 18.674 18.674 18.647 0.027 RESID 44 (A): H 7.307 7.307 8.176 -0.869 RESID 45 (S): N 108.530 108.530 112.425 -3.895 RESID 45 (S): HA 4.761 4.761 4.459 0.302 RESID 45 (S): C 173.344 173.344 174.974 -1.630 RESID 45 (S): CA 58.682 58.682 60.162 -1.480 RESID 45 (S): CB 65.446 65.446 64.302 1.144 RESID 45 (S): H 7.772 7.772 7.884 -0.112 RESID 46 (K): N 122.965 122.965 119.321 3.644 RESID 46 (K): HA 4.608 4.608 4.574 0.034 RESID 46 (K): C 172.815 172.815 174.076 -1.261 RESID 46 (K): CA 55.601 55.601 55.247 0.354 RESID 46 (K): CB 36.399 36.399 36.507 -0.108 RESID 46 (K): H 8.096 8.096 8.386 -0.290 RESID 47 (T): N 111.524 111.524 113.732 -2.208 RESID 47 (T): HA 4.307 4.307 4.438 -0.131 RESID 47 (T): CA 57.896 57.896 58.323 -0.427 RESID 47 (T): CB 70.570 70.570 69.151 1.419 RESID 47 (T): H 7.708 7.708 8.179 -0.471 RESID 48 (P): HA 3.944 3.944 3.800 0.144 RESID 48 (P): C 173.079 173.079 175.774 -2.695 RESID 48 (P): CA 60.922 60.922 61.937 -1.015 RESID 48 (P): CB 30.353 30.353 31.794 -1.441 RESID 49 (D): N 115.001 115.001 117.103 -2.102 RESID 49 (D): HA 4.460 4.460 4.470 -0.010 RESID 49 (D): C 175.591 175.591 174.895 0.696 RESID 49 (D): CA 56.504 56.504 54.913 1.591 RESID 49 (D): CB 42.625 42.625 42.033 0.592 RESID 49 (D): H 8.535 8.535 8.238 0.297 RESID 50 (V): N 111.832 111.832 115.185 -3.353 RESID 50 (V): HA 4.316 4.316 4.261 0.055 RESID 50 (V): C 171.572 171.572 173.305 -1.733 RESID 50 (V): CA 60.398 60.398 61.371 -0.973 RESID 50 (V): CB 34.650 34.650 32.798 1.852 RESID 50 (V): H 7.194 7.194 7.215 -0.021 RESID 51 (L): N 127.785 127.785 129.227 -1.442 RESID 51 (L): HA 5.376 5.376 5.460 -0.084 RESID 51 (L): C 173.264 173.264 175.155 -1.891 RESID 51 (L): CA 53.137 53.137 52.732 0.405 RESID 51 (L): CB 46.680 46.680 45.865 0.815 RESID 51 (L): H 8.049 8.049 8.549 -0.500 RESID 52 (L): N 128.943 128.943 124.979 3.964 RESID 52 (L): HA 5.312 5.312 4.965 0.347 RESID 52 (L): C 174.692 174.692 176.654 -1.962 RESID 52 (L): CA 54.313 54.313 53.436 0.877 RESID 52 (L): CB 43.961 43.961 40.751 3.210 RESID 52 (L): H 9.278 9.278 8.009 1.269 RESID 53 (S): N 116.717 116.717 118.553 -1.836 RESID 53 (S): HA 5.395 5.395 4.260 1.135 RESID 53 (S): C 173.608 173.608 173.230 0.378 RESID 53 (S): CA 56.226 56.226 59.165 -2.939 RESID 53 (S): CB 65.753 65.753 64.107 1.646 RESID 53 (S): H 9.256 9.256 8.041 1.215 RESID 54 (D): N 127.909 127.909 127.783 0.126 RESID 54 (D): HA 5.622 5.622 5.415 0.207 RESID 54 (D): C 175.723 175.723 176.282 -0.559 RESID 54 (D): CA 53.268 53.268 52.801 0.467 RESID 54 (D): CB 44.386 44.386 43.621 0.765 RESID 54 (D): H 8.219 8.219 8.759 -0.540 RESID 55 (I): N 117.015 117.015 119.885 -2.870 RESID 55 (I): HA 4.116 4.116 4.541 -0.425 RESID 55 (I): C 176.913 176.913 174.579 2.334 RESID 55 (I): CA 65.290 65.290 59.586 5.704 RESID 55 (I): CB 38.487 38.487 36.383 2.104 RESID 55 (I): H 7.812 7.812 8.464 -0.652 RESID 56 (R): N 117.365 117.365 122.885 -5.520 RESID 56 (R): HA 4.379 4.379 4.464 -0.085 RESID 56 (R): C 172.788 172.788 173.830 -1.042 RESID 56 (R): CA 57.034 57.034 56.660 0.374 RESID 56 (R): CB 27.600 27.600 30.067 -2.467 RESID 56 (R): H 8.991 8.991 7.784 1.207 RESID 57 (M): N 129.539 129.539 118.538 11.001 RESID 57 (M): HA 4.767 4.767 5.037 -0.270 RESID 57 (M): CA 53.641 53.641 53.243 0.398 RESID 57 (M): CB 36.484 36.484 33.405 3.079 RESID 57 (M): H 7.501 7.501 7.741 -0.240 RESID 58 (P): HA 4.379 4.379 4.449 -0.070 RESID 58 (P): C 177.495 177.495 177.398 0.097 RESID 58 (P): CA 63.104 63.104 63.811 -0.707 RESID 58 (P): CB 31.922 31.922 32.282 -0.360 RESID 59 (G): N 112.312 112.312 107.819 4.493 RESID 59 (G): C 173.793 173.793 174.290 -0.497 RESID 59 (G): CA 46.430 46.430 46.429 0.001 RESID 59 (G): H 8.656 8.656 8.262 0.394 RESID 60 (M): N 124.343 124.343 118.270 6.073 RESID 60 (M): HA 4.344 4.344 4.571 -0.227 RESID 60 (M): C 174.190 174.190 174.833 -0.643 RESID 60 (M): CA 55.871 55.871 55.638 0.233 RESID 60 (M): CB 34.955 34.955 34.566 0.389 RESID 60 (M): H 7.778 7.778 8.054 -0.276 RESID 61 (D): N 124.993 124.993 113.702 11.291 RESID 61 (D): HA 4.870 4.870 4.712 0.158 RESID 61 (D): C 176.966 176.966 174.993 1.973 RESID 61 (D): CA 53.490 53.490 53.685 -0.195 RESID 61 (D): CB 42.347 42.347 41.513 0.834 RESID 61 (D): H 8.378 8.378 7.781 0.597 RESID 62 (G): N 105.163 105.163 104.335 0.828 RESID 62 (G): C 175.935 175.935 175.667 0.268 RESID 62 (G): CA 46.755 46.755 45.347 1.408 RESID 62 (G): H 10.153 10.153 8.495 1.658 RESID 63 (L): N 120.509 120.509 121.390 -0.881 RESID 63 (L): HA 4.293 4.293 4.215 0.078 RESID 63 (L): C 179.293 179.293 178.212 1.081 RESID 63 (L): CA 57.148 57.148 56.856 0.292 RESID 63 (L): CB 40.053 40.053 41.889 -1.836 RESID 63 (L): H 8.119 8.119 8.033 0.086 RESID 64 (A): N 126.234 126.234 121.960 4.274 RESID 64 (A): HA 4.112 4.112 4.076 0.036 RESID 64 (A): C 181.223 181.223 178.825 2.398 RESID 64 (A): CA 54.802 54.802 54.763 0.039 RESID 64 (A): CB 18.133 18.133 18.044 0.089 RESID 64 (A): H 8.303 8.303 7.734 0.569 RESID 65 (L): N 120.067 120.067 118.015 2.052 RESID 65 (L): HA 4.044 4.044 4.277 -0.233 RESID 65 (L): C 177.548 177.548 178.207 -0.659 RESID 65 (L): CA 58.197 58.197 57.357 0.840 RESID 65 (L): CB 41.727 41.727 42.553 -0.826 RESID 65 (L): H 8.398 8.398 7.842 0.556 RESID 66 (L): N 120.890 120.890 119.683 1.207 RESID 66 (L): HA 3.848 3.848 4.027 -0.179 RESID 66 (L): C 177.230 177.230 178.479 -1.249 RESID 66 (L): CA 58.736 58.736 57.348 1.388 RESID 66 (L): CB 41.803 41.803 41.835 -0.032 RESID 66 (L): H 8.203 8.203 7.625 0.578 RESID 67 (K): N 116.919 116.919 118.202 -1.283 RESID 67 (K): HA 4.004 4.004 3.978 0.026 RESID 67 (K): C 179.452 179.452 178.687 0.765 RESID 67 (K): CA 59.733 59.733 58.834 0.899 RESID 67 (K): CB 32.415 32.415 32.144 0.272 RESID 67 (K): H 7.667 7.667 8.160 -0.493 RESID 68 (Q): N 116.851 116.851 118.987 -2.136 RESID 68 (Q): HA 4.046 4.046 4.071 -0.025 RESID 68 (Q): C 179.319 179.319 178.225 1.094 RESID 68 (Q): CA 58.820 58.820 58.948 -0.128 RESID 68 (Q): CB 28.660 28.660 29.202 -0.542 RESID 68 (Q): H 7.677 7.677 7.524 0.153 RESID 69 (I): N 120.670 120.670 116.164 4.506 RESID 69 (I): HA 3.564 3.564 3.798 -0.234 RESID 69 (I): C 177.786 177.786 178.407 -0.621 RESID 69 (I): CA 65.381 65.381 64.185 1.196 RESID 69 (I): CB 37.186 37.186 37.327 -0.141 RESID 69 (I): H 8.918 8.918 7.535 1.383 RESID 70 (K): N 118.002 118.002 119.354 -1.352 RESID 70 (K): HA 3.936 3.936 4.016 -0.080 RESID 70 (K): C 177.944 177.944 177.847 0.097 RESID 70 (K): CA 57.351 57.351 58.781 -1.430 RESID 70 (K): CB 31.440 31.440 32.029 -0.589 RESID 70 (K): H 8.592 8.592 7.727 0.865 RESID 71 (Q): N 114.891 114.891 115.570 -0.679 RESID 71 (Q): HA 4.063 4.063 4.207 -0.144 RESID 71 (Q): C 177.019 177.019 177.822 -0.803 RESID 71 (Q): CA 58.007 58.007 57.145 0.862 RESID 71 (Q): CB 29.168 29.168 29.192 -0.024 RESID 71 (Q): H 7.266 7.266 7.634 -0.368 RESID 72 (R): N 116.364 116.364 119.664 -3.300 RESID 72 (R): HA 4.130 4.130 4.051 0.079 RESID 72 (R): C 175.803 175.803 176.492 -0.689 RESID 72 (R): CA 57.174 57.174 57.478 -0.304 RESID 72 (R): CB 32.638 32.638 31.203 1.435 RESID 72 (R): H 7.254 7.254 8.146 -0.892 RESID 73 (H): N 116.981 116.981 112.814 4.167 RESID 73 (H): HA 4.994 4.994 5.042 -0.048 RESID 73 (H): CA 53.252 53.252 53.440 -0.188 RESID 73 (H): CB 31.026 31.026 29.970 1.056 RESID 73 (H): H 8.828 8.828 7.552 1.276 RESID 74 (P): HA 4.435 4.435 4.414 0.021 RESID 74 (P): C 178.156 178.156 177.371 0.785 RESID 74 (P): CA 65.284 65.284 64.547 0.737 RESID 74 (P): CB 32.130 32.130 31.905 0.225 RESID 75 (M): N 114.676 114.676 114.398 0.278 RESID 75 (M): HA 4.587 4.587 4.495 0.092 RESID 75 (M): C 176.067 176.067 176.332 -0.265 RESID 75 (M): CA 54.304 54.304 56.729 -2.425 RESID 75 (M): CB 31.623 31.623 32.359 -0.736 RESID 75 (M): H 8.648 8.648 7.727 0.921 RESID 76 (L): N 125.720 125.720 118.225 7.495 RESID 76 (L): HA 4.293 4.293 4.366 -0.073 RESID 76 (L): CA 53.472 53.472 52.154 1.318 RESID 76 (L): CB 43.540 43.540 41.803 1.737 RESID 76 (L): H 7.342 7.342 7.395 -0.053 RESID 77 (P): HA 4.440 4.440 4.413 0.027 RESID 77 (P): C 175.062 175.062 175.441 -0.379 RESID 77 (P): CA 62.841 62.841 62.602 0.239 RESID 77 (P): CB 31.903 31.903 32.105 -0.202 RESID 78 (V): N 123.116 123.116 120.091 3.025 RESID 78 (V): HA 5.093 5.093 4.304 0.789 RESID 78 (V): C 175.776 175.776 174.397 1.379 RESID 78 (V): CA 60.083 60.083 61.500 -1.417 RESID 78 (V): CB 34.245 34.245 35.878 -1.633 RESID 78 (V): H 8.369 8.369 8.364 0.005 RESID 79 (I): N 129.166 129.166 121.532 7.634 RESID 79 (I): HA 4.499 4.499 4.598 -0.099 RESID 79 (I): C 174.295 174.295 174.401 -0.106 RESID 79 (I): CA 60.030 60.030 59.815 0.215 RESID 79 (I): CB 40.222 40.222 42.172 -1.950 RESID 79 (I): H 9.436 9.436 8.370 1.066 RESID 80 (I): N 128.234 128.234 124.220 4.014 RESID 80 (I): HA 5.253 5.253 4.485 0.768 RESID 80 (I): C 173.449 173.449 174.310 -0.861 RESID 80 (I): CA 56.265 56.265 59.599 -3.334 RESID 80 (I): CB 38.176 38.176 38.508 -0.332 RESID 80 (I): H 7.920 7.920 8.169 -0.249 RESID 81 (M): N 124.079 124.079 128.018 -3.939 RESID 81 (M): HA 5.489 5.489 4.730 0.759 RESID 81 (M): C 173.820 173.820 173.774 0.046 RESID 81 (M): CA 52.889 52.889 54.602 -1.713 RESID 81 (M): CB 36.663 36.663 35.091 1.572 RESID 81 (M): H 9.028 9.028 9.087 -0.059 RESID 82 (T): N 108.434 108.434 118.551 -10.117 RESID 82 (T): HA 5.134 5.134 4.544 0.590 RESID 82 (T): C 172.550 172.550 171.992 0.558 RESID 82 (T): CA 60.642 60.642 61.177 -0.535 RESID 82 (T): CB 68.843 68.843 70.833 -1.990 RESID 82 (T): H 7.098 7.098 8.203 -1.105 RESID 83 (A): N 128.991 128.991 122.785 6.206 RESID 83 (A): HA 4.678 4.678 4.823 -0.145 RESID 83 (A): C 177.812 177.812 178.476 -0.664 RESID 83 (A): CA 52.457 52.457 51.285 1.172 RESID 83 (A): CB 19.396 19.396 20.536 -1.140 RESID 83 (A): H 8.590 8.590 8.339 0.251 RESID 84 (H): N 121.904 121.904 115.554 6.350 RESID 84 (H): HA 4.576 4.576 4.378 0.198 RESID 84 (H): C 175.512 175.512 177.243 -1.731 RESID 84 (H): CA 56.674 56.674 57.609 -0.935 RESID 84 (H): CB 29.589 29.589 29.548 0.041 RESID 84 (H): H 8.865 8.865 8.899 -0.034 RESID 85 (S): N 114.679 114.679 115.240 -0.561 RESID 85 (S): HA 4.303 4.303 3.960 0.343 RESID 85 (S): C 174.560 174.560 174.684 -0.124 RESID 85 (S): CA 58.970 58.970 60.438 -1.468 RESID 85 (S): CB 62.829 62.829 63.201 -0.372 RESID 85 (S): H 8.016 8.016 8.398 -0.382 RESID 86 (D): N 122.325 122.325 118.817 3.508 RESID 86 (D): HA 4.761 4.761 4.796 -0.035 RESID 86 (D): C 176.094 176.094 175.773 0.321 RESID 86 (D): CA 53.627 53.627 53.540 0.087 RESID 86 (D): CB 40.942 40.942 40.881 0.061 RESID 86 (D): H 8.054 8.054 7.662 0.392 RESID 87 (L): N 122.041 122.041 122.268 -0.227 RESID 87 (L): HA 4.069 4.069 4.143 -0.074 RESID 87 (L): C 177.892 177.892 177.446 0.446 RESID 87 (L): CA 57.182 57.182 56.551 0.631 RESID 87 (L): CB 42.015 42.015 42.733 -0.718 RESID 87 (L): H 8.005 8.005 7.368 0.637 RESID 88 (D): N 118.050 118.050 120.944 -2.894 RESID 88 (D): HA 4.370 4.370 4.204 0.166 RESID 88 (D): C 178.103 178.103 177.609 0.494 RESID 88 (D): CA 56.342 56.342 57.007 -0.665 RESID 88 (D): CB 40.280 40.280 39.803 0.476 RESID 88 (D): H 8.243 8.243 8.453 -0.210 RESID 89 (A): N 122.780 122.780 120.568 2.212 RESID 89 (A): HA 4.038 4.038 4.150 -0.112 RESID 89 (A): C 178.526 178.526 178.838 -0.312 RESID 89 (A): CA 54.655 54.655 53.707 0.948 RESID 89 (A): CB 18.809 18.809 18.305 0.504 RESID 89 (A): H 7.890 7.890 7.670 0.220 RESID 90 (A): N 120.040 120.040 120.759 -0.719 RESID 90 (A): HA 3.254 3.254 3.661 -0.407 RESID 90 (A): C 178.976 178.976 179.313 -0.337 RESID 90 (A): CA 55.050 55.050 54.613 0.437 RESID 90 (A): CB 17.725 17.725 17.977 -0.252 RESID 90 (A): H 7.513 7.513 7.713 -0.200 RESID 91 (V): N 116.635 116.635 117.566 -0.931 RESID 91 (V): HA 3.637 3.637 3.866 -0.229 RESID 91 (V): C 178.632 178.632 177.686 0.946 RESID 91 (V): CA 65.971 65.971 66.074 -0.103 RESID 91 (V): CB 31.623 31.623 32.029 -0.406 RESID 91 (V): H 7.877 7.877 7.188 0.689 RESID 92 (S): N 115.439 115.439 116.308 -0.869 RESID 92 (S): HA 4.215 4.215 3.980 0.235 RESID 92 (S): C 175.961 175.961 176.670 -0.709 RESID 92 (S): CA 61.401 61.401 61.825 -0.424 RESID 92 (S): CB 62.966 62.966 62.903 0.063 RESID 92 (S): H 7.912 7.912 7.474 0.438 RESID 93 (A): N 122.647 122.647 123.575 -0.928 RESID 93 (A): HA 3.786 3.786 3.985 -0.199 RESID 93 (A): C 179.293 179.293 179.584 -0.291 RESID 93 (A): CA 55.172 55.172 54.864 0.308 RESID 93 (A): CB 17.161 17.161 17.872 -0.712 RESID 93 (A): H 8.199 8.199 8.305 -0.106 RESID 94 (Y): N 117.796 117.796 117.652 0.144 RESID 94 (Y): HA 4.283 4.283 4.159 0.124 RESID 94 (Y): C 179.954 179.954 178.258 1.696 RESID 94 (Y): CA 61.216 61.216 60.579 0.637 RESID 94 (Y): CB 37.716 37.716 37.603 0.113 RESID 94 (Y): H 8.065 8.065 7.471 0.594 RESID 95 (Q): N 120.057 120.057 116.577 3.480 RESID 95 (Q): HA 4.005 4.005 4.099 -0.094 RESID 95 (Q): C 177.680 177.680 177.884 -0.204 RESID 95 (Q): CA 58.471 58.471 57.932 0.539 RESID 95 (Q): CB 28.334 28.334 28.296 0.038 RESID 95 (Q): H 8.513 8.513 7.657 0.856 RESID 96 (Q): N 115.323 115.323 116.471 -1.148 RESID 96 (Q): HA 4.321 4.321 4.297 0.024 RESID 96 (Q): C 175.538 175.538 176.139 -0.601 RESID 96 (Q): CA 55.379 55.379 56.076 -0.697 RESID 96 (Q): CB 28.915 28.915 29.623 -0.708 RESID 96 (Q): H 7.774 7.774 7.678 0.096 RESID 97 (G): N 104.173 104.173 105.400 -1.227 RESID 97 (G): C 175.168 175.168 174.049 1.119 RESID 97 (G): CA 45.491 45.491 44.673 0.818 RESID 97 (G): H 7.576 7.576 7.461 0.115 RESID 98 (A): N 123.484 123.484 121.602 1.882 RESID 98 (A): HA 4.266 4.266 4.356 -0.090 RESID 98 (A): C 176.067 176.067 176.723 -0.656 RESID 98 (A): CA 53.008 53.008 52.520 0.488 RESID 98 (A): CB 18.556 18.556 19.980 -1.424 RESID 98 (A): H 8.358 8.358 7.788 0.570 RESID 99 (F): N 123.551 123.551 121.150 2.401 RESID 99 (F): HA 4.259 4.259 4.719 -0.460 RESID 99 (F): C 175.432 175.432 175.713 -0.281 RESID 99 (F): CA 60.274 60.274 59.663 0.610 RESID 99 (F): CB 40.375 40.375 41.409 -1.034 RESID 99 (F): H 9.477 9.477 8.309 1.168 RESID 100 (D): N 110.678 110.678 114.707 -4.029 RESID 100 (D): HA 4.547 4.547 5.098 -0.550 RESID 100 (D): C 173.053 173.053 173.817 -0.764 RESID 100 (D): CA 52.527 52.527 54.184 -1.657 RESID 100 (D): CB 44.789 44.789 44.348 0.441 RESID 100 (D): H 7.683 7.683 8.261 -0.578 RESID 101 (Y): N 122.174 122.174 121.474 0.700 RESID 101 (Y): HA 5.425 5.425 5.209 0.216 RESID 101 (Y): C 172.550 172.550 174.320 -1.770 RESID 101 (Y): CA 55.865 55.865 56.637 -0.772 RESID 101 (Y): CB 41.760 41.760 39.711 2.049 RESID 101 (Y): H 9.874 9.874 8.705 1.169 RESID 102 (L): N 129.337 129.337 129.777 -0.440 RESID 102 (L): HA 4.677 4.677 4.684 -0.007 RESID 102 (L): CA 50.418 50.418 50.677 -0.259 RESID 102 (L): CB 45.066 45.066 43.666 1.400 RESID 102 (L): H 8.974 8.974 7.875 1.099 RESID 103 (P): HA 4.552 4.552 4.439 0.113 RESID 103 (P): C 176.067 176.067 175.502 0.565 RESID 103 (P): CA 61.951 61.951 62.298 -0.347 RESID 103 (P): CB 31.829 31.829 32.327 -0.498 RESID 104 (K): N 118.403 118.403 119.724 -1.321 RESID 104 (K): HA 4.459 4.459 4.993 -0.534 RESID 104 (K): CA 53.204 53.204 53.133 0.071 RESID 104 (K): CB 34.500 34.500 32.035 2.465 RESID 104 (K): H 8.013 8.013 8.171 -0.158 RESID 105 (P): HA 4.258 4.258 4.536 -0.278 RESID 105 (P): C 174.930 174.930 175.965 -1.035 RESID 105 (P): CA 62.213 62.213 63.154 -0.940 RESID 105 (P): CB 34.151 34.151 32.038 2.113 RESID 106 (F): N 116.796 116.796 119.811 -3.015 RESID 106 (F): HA 5.169 5.169 4.753 0.416 RESID 106 (F): C 175.194 175.194 174.528 0.666 RESID 106 (F): CA 53.244 53.244 56.071 -2.827 RESID 106 (F): CB 40.477 40.477 41.204 -0.727 RESID 106 (F): H 7.399 7.399 7.936 -0.537 RESID 107 (D): N 122.212 122.212 123.758 -1.546 RESID 107 (D): HA 4.823 4.823 4.832 -0.009 RESID 107 (D): C 177.812 177.812 177.049 0.763 RESID 107 (D): CA 53.392 53.392 53.397 -0.005 RESID 107 (D): CB 42.455 42.455 41.642 0.813 RESID 107 (D): H 9.047 9.047 8.625 0.422 RESID 108 (I): N 127.963 127.963 123.255 4.708 RESID 108 (I): HA 3.949 3.949 3.917 0.032 RESID 108 (I): C 176.226 176.226 176.835 -0.609 RESID 108 (I): CA 63.105 63.105 64.195 -1.090 RESID 108 (I): CB 37.665 37.665 37.033 0.632 RESID 108 (I): H 8.898 8.898 8.342 0.556 RESID 109 (D): N 119.804 119.804 120.975 -1.171 RESID 109 (D): HA 4.393 4.393 4.344 0.049 RESID 109 (D): C 179.848 179.848 178.881 0.967 RESID 109 (D): CA 57.483 57.483 58.215 -0.732 RESID 109 (D): CB 39.986 39.986 40.155 -0.169 RESID 109 (D): H 8.098 8.098 8.525 -0.427 RESID 110 (E): N 121.667 121.667 118.794 2.873 RESID 110 (E): HA 4.085 4.085 4.295 -0.210 RESID 110 (E): C 178.976 178.976 178.154 0.822 RESID 110 (E): CA 58.790 58.790 58.102 0.688 RESID 110 (E): CB 29.330 29.330 30.108 -0.778 RESID 110 (E): H 8.059 8.059 8.150 -0.091 RESID 111 (A): N 122.208 122.208 123.430 -1.222 RESID 111 (A): HA 3.758 3.758 4.170 -0.412 RESID 111 (A): C 178.605 178.605 179.576 -0.971 RESID 111 (A): CA 55.320 55.320 55.051 0.269 RESID 111 (A): CB 18.174 18.174 18.604 -0.430 RESID 111 (A): H 7.903 7.903 7.591 0.312 RESID 112 (V): N 116.429 116.429 118.497 -2.068 RESID 112 (V): HA 3.194 3.194 3.576 -0.382 RESID 112 (V): C 177.230 177.230 177.706 -0.476 RESID 112 (V): CA 67.154 67.154 66.981 0.173 RESID 112 (V): CB 31.538 31.538 31.581 -0.043 RESID 112 (V): H 8.032 8.032 8.626 -0.594 RESID 113 (A): N 120.198 120.198 120.365 -0.167 RESID 113 (A): HA 4.159 4.159 4.282 -0.123 RESID 113 (A): C 180.589 180.589 179.133 1.456 RESID 113 (A): CA 54.902 54.902 54.306 0.596 RESID 113 (A): CB 17.980 17.980 18.742 -0.763 RESID 113 (A): H 7.723 7.723 7.787 -0.064 RESID 114 (L): N 120.742 120.742 120.349 0.393 RESID 114 (L): HA 4.102 4.102 4.230 -0.128 RESID 114 (L): C 178.605 178.605 178.347 0.258 RESID 114 (L): CA 58.181 58.181 57.147 1.034 RESID 114 (L): CB 42.032 42.032 42.142 -0.109 RESID 114 (L): H 7.928 7.928 7.425 0.503 RESID 115 (V): N 119.478 119.478 119.072 0.406 RESID 115 (V): HA 3.250 3.250 3.513 -0.263 RESID 115 (V): C 177.548 177.548 177.914 -0.366 RESID 115 (V): CA 67.168 67.168 66.886 0.282 RESID 115 (V): CB 30.760 30.760 31.501 -0.741 RESID 115 (V): H 7.846 7.846 8.337 -0.491 RESID 116 (E): N 117.570 117.570 117.085 0.485 RESID 116 (E): HA 3.809 3.809 4.109 -0.300 RESID 116 (E): C 179.557 179.557 178.418 1.139 RESID 116 (E): CA 59.974 59.974 58.168 1.806 RESID 116 (E): CB 29.084 29.084 29.226 -0.142 RESID 116 (E): H 8.462 8.462 8.085 0.378 RESID 117 (R): N 120.263 120.263 120.007 0.256 RESID 117 (R): HA 4.109 4.109 4.120 -0.011 RESID 117 (R): C 178.500 178.500 178.348 0.152 RESID 117 (R): CA 59.411 59.411 59.612 -0.201 RESID 117 (R): CB 30.414 30.414 30.274 0.140 RESID 117 (R): H 8.090 8.090 7.612 0.478 RESID 118 (A): N 122.157 122.157 119.833 2.324 RESID 118 (A): HA 3.467 3.467 4.127 -0.660 RESID 118 (A): C 178.632 178.632 179.780 -1.148 RESID 118 (A): CA 54.739 54.739 53.820 0.919 RESID 118 (A): CB 18.280 18.280 17.886 0.394 RESID 118 (A): H 8.005 8.005 7.202 0.803 RESID 119 (I): N 115.429 115.429 119.412 -3.983 RESID 119 (I): HA 3.706 3.706 3.726 -0.020 RESID 119 (I): C 177.442 177.442 178.716 -1.274 RESID 119 (I): CA 63.910 63.910 64.733 -0.823 RESID 119 (I): CB 37.939 37.939 37.364 0.575 RESID 119 (I): H 7.788 7.788 7.493 0.295 RESID 120 (S): N 114.902 114.902 116.429 -1.527 RESID 120 (S): HA 4.285 4.285 4.044 0.241 RESID 120 (S): C 175.142 175.142 176.532 -1.390 RESID 120 (S): CA 59.871 59.871 61.857 -1.986 RESID 120 (S): CB 63.522 63.522 63.082 0.440 RESID 120 (S): H 7.881 7.881 8.613 -0.732 RESID 121 (H): N 119.927 119.927 119.196 0.731 RESID 121 (H): HA 4.439 4.439 4.153 0.286 RESID 121 (H): C 174.957 174.957 175.723 -0.766 RESID 121 (H): CA 57.362 57.362 58.006 -0.644 RESID 121 (H): CB 29.496 29.496 29.562 -0.066 RESID 121 (H): H 7.960 7.960 7.823 0.137 RESID 122 (Y): N 118.745 118.745 118.972 -0.227 RESID 122 (Y): HA 4.455 4.455 4.556 -0.101 RESID 122 (Y): C 175.353 175.353 174.878 0.475 RESID 122 (Y): CA 58.528 58.528 56.034 2.494 RESID 122 (Y): CB 38.726 38.726 37.516 1.210 RESID 122 (Y): H 7.776 7.776 7.516 0.260 RESID 123 (Q): N 121.424 121.424 120.508 0.916 RESID 123 (Q): HA 4.294 4.294 4.209 0.085 RESID 123 (Q): C 174.560 174.560 174.985 -0.425 RESID 123 (Q): CA 55.658 55.658 55.984 -0.326 RESID 123 (Q): CB 29.877 29.877 29.464 0.413 RESID 123 (Q): H 7.904 7.904 8.101 -0.197 N HA C CA CB H RESID 3 (R): 1.825 0.454 1.399 -1.192 0.828 0.177 RESID 4 (G): 1.377 ----- -1.545 0.778 ----- -0.252 RESID 5 (I): 1.559 0.758 0.080 -2.191 0.985 1.451 RESID 6 (V): 1.180 0.555 -0.367 -2.140 0.704 1.008 RESID 7 (W): -0.494 1.462 -0.016 -1.345 2.267 0.447 RESID 8 (V): -1.650 0.668 -0.205 -0.533 1.926 0.119 RESID 9 (V): -1.894 0.906 -1.334 -2.680 2.277 0.448 RESID 10 (D): 0.358 -0.268 0.647 2.140 0.802 -0.115 RESID 11 (D): 3.749 -0.172 0.380 1.124 -0.517 0.614 RESID 12 (D): 5.271 -0.007 0.492 -0.735 -2.899 2.693 RESID 13 (S): 3.057 -0.603 0.168 0.691 -0.847 0.320 RESID 14 (S): 0.192 -0.140 0.237 0.991 -0.591 0.790 RESID 15 (I): 2.636 0.205 -0.377 -2.823 -0.581 -0.705 RESID 16 (R): -1.524 -0.454 -1.311 2.428 0.354 -0.326 RESID 17 (W): -5.593 0.044 0.784 -0.978 0.042 0.551 RESID 18 (V): -0.908 0.995 1.381 -0.237 0.887 -0.411 RESID 19 (L): -0.311 0.255 -0.914 0.045 0.315 0.700 RESID 20 (E): 0.797 0.141 -0.796 1.184 -0.346 0.804 RESID 21 (R): -1.059 -0.017 1.708 -0.063 0.343 -0.415 RESID 22 (A): 0.426 -0.108 0.802 0.258 0.467 0.341 RESID 23 (L): -1.663 0.111 -0.568 -0.105 -1.506 0.243 RESID 24 (A): 2.308 0.623 3.683 0.328 -0.492 0.209 RESID 25 (G): 1.194 ----- -0.997 0.929 ----- 0.278 RESID 26 (A): -1.096 -0.093 ----- 0.101 -0.188 -0.459 RESID 27 (G): -0.543 ----- -0.237 0.282 ----- -0.033 RESID 28 (L): -1.269 0.422 -1.073 -0.979 0.699 0.129 RESID 29 (T): -0.300 0.159 -0.381 -0.424 0.981 0.375 RESID 30 (C): 1.208 1.429 -0.237 -1.348 0.625 0.383 RESID 31 (T): 2.137 -0.053 0.258 0.217 -0.510 0.150 RESID 32 (T): 1.811 0.645 0.131 -1.126 -0.359 0.541 RESID 33 (F): -3.557 -0.018 -1.305 -1.957 3.200 0.097 RESID 34 (E): 2.690 -0.017 0.726 -0.373 0.588 0.702 RESID 35 (N): -6.109 -0.061 -1.417 1.040 0.264 -0.479 RESID 36 (G): -2.346 ----- -0.779 0.464 ----- 0.636 RESID 37 (N): 2.017 0.078 1.612 0.932 -0.192 0.318 RESID 38 (E): 0.035 0.224 0.597 -0.317 1.317 0.094 RESID 39 (V): -0.817 -0.469 -1.416 -0.138 0.155 -0.332 RESID 40 (L): -3.458 -0.114 0.765 -0.154 0.788 -0.417 RESID 41 (A): -0.695 0.266 0.980 -0.226 -0.011 -0.027 RESID 42 (A): 2.386 0.045 0.449 0.633 1.338 0.414 RESID 43 (L): -2.164 0.643 -2.449 -2.397 0.854 -0.138 RESID 44 (A): -0.908 0.124 -0.144 -0.269 0.027 -0.869 RESID 45 (S): -3.895 0.302 -1.630 -1.480 1.144 -0.112 RESID 46 (K): 3.644 0.034 -1.261 0.354 -0.108 -0.290 RESID 47 (T): -2.208 -0.131 ----- -0.427 1.419 -0.471 RESID 48 (P): ----- 0.144 -2.695 -1.015 -1.441 ----- RESID 49 (D): -2.102 -0.010 0.696 1.591 0.592 0.297 RESID 50 (V): -3.353 0.055 -1.733 -0.973 1.852 -0.021 RESID 51 (L): -1.442 -0.084 -1.891 0.405 0.815 -0.500 RESID 52 (L): 3.964 0.347 -1.962 0.877 3.210 1.269 RESID 53 (S): -1.836 1.135 0.378 -2.939 1.646 1.215 RESID 54 (D): 0.126 0.207 -0.559 0.467 0.765 -0.540 RESID 55 (I): -2.870 -0.425 2.334 5.704 2.104 -0.652 RESID 56 (R): -5.520 -0.085 -1.042 0.374 -2.467 1.207 RESID 57 (M): 11.001 -0.270 ----- 0.398 3.079 -0.240 RESID 58 (P): ----- -0.070 0.097 -0.707 -0.360 ----- RESID 59 (G): 4.493 ----- -0.497 0.001 ----- 0.394 RESID 60 (M): 6.073 -0.227 -0.643 0.233 0.389 -0.276 RESID 61 (D): 11.291 0.158 1.973 -0.195 0.834 0.597 RESID 62 (G): 0.828 ----- 0.268 1.408 ----- 1.658 RESID 63 (L): -0.881 0.078 1.081 0.292 -1.836 0.086 RESID 64 (A): 4.274 0.036 2.398 0.039 0.089 0.569 RESID 65 (L): 2.052 -0.233 -0.659 0.840 -0.826 0.556 RESID 66 (L): 1.207 -0.179 -1.249 1.388 -0.032 0.578 RESID 67 (K): -1.283 0.026 0.765 0.899 0.272 -0.493 RESID 68 (Q): -2.136 -0.025 1.094 -0.128 -0.542 0.153 RESID 69 (I): 4.506 -0.234 -0.621 1.196 -0.141 1.383 RESID 70 (K): -1.352 -0.080 0.097 -1.430 -0.589 0.865 RESID 71 (Q): -0.679 -0.144 -0.803 0.862 -0.024 -0.368 RESID 72 (R): -3.300 0.079 -0.689 -0.304 1.435 -0.892 RESID 73 (H): 4.167 -0.048 ----- -0.188 1.056 1.276 RESID 74 (P): ----- 0.021 0.785 0.737 0.225 ----- RESID 75 (M): 0.278 0.092 -0.265 -2.425 -0.736 0.921 RESID 76 (L): 7.495 -0.073 ----- 1.318 1.737 -0.053 RESID 77 (P): ----- 0.027 -0.379 0.239 -0.202 ----- RESID 78 (V): 3.025 0.789 1.379 -1.417 -1.633 0.005 RESID 79 (I): 7.634 -0.099 -0.106 0.215 -1.950 1.066 RESID 80 (I): 4.014 0.768 -0.861 -3.334 -0.332 -0.249 RESID 81 (M): -3.939 0.759 0.046 -1.713 1.572 -0.059 RESID 82 (T): -10.117 0.590 0.558 -0.535 -1.990 -1.105 RESID 83 (A): 6.206 -0.145 -0.664 1.172 -1.140 0.251 RESID 84 (H): 6.350 0.198 -1.731 -0.935 0.041 -0.034 RESID 85 (S): -0.561 0.343 -0.124 -1.468 -0.372 -0.382 RESID 86 (D): 3.508 -0.035 0.321 0.087 0.061 0.392 RESID 87 (L): -0.227 -0.074 0.446 0.631 -0.718 0.637 RESID 88 (D): -2.894 0.166 0.494 -0.665 0.476 -0.210 RESID 89 (A): 2.212 -0.112 -0.312 0.948 0.504 0.220 RESID 90 (A): -0.719 -0.407 -0.337 0.437 -0.252 -0.200 RESID 91 (V): -0.931 -0.229 0.946 -0.103 -0.406 0.689 RESID 92 (S): -0.869 0.235 -0.709 -0.424 0.063 0.438 RESID 93 (A): -0.928 -0.199 -0.291 0.308 -0.712 -0.106 RESID 94 (Y): 0.144 0.124 1.696 0.637 0.113 0.594 RESID 95 (Q): 3.480 -0.094 -0.204 0.539 0.038 0.856 RESID 96 (Q): -1.148 0.024 -0.601 -0.697 -0.708 0.096 RESID 97 (G): -1.227 ----- 1.119 0.818 ----- 0.115 RESID 98 (A): 1.882 -0.090 -0.656 0.488 -1.424 0.570 RESID 99 (F): 2.401 -0.460 -0.281 0.610 -1.034 1.168 RESID 100 (D): -4.029 -0.550 -0.764 -1.657 0.441 -0.578 RESID 101 (Y): 0.700 0.216 -1.770 -0.772 2.049 1.169 RESID 102 (L): -0.440 -0.007 ----- -0.259 1.400 1.099 RESID 103 (P): ----- 0.113 0.565 -0.347 -0.498 ----- RESID 104 (K): -1.321 -0.534 ----- 0.071 2.465 -0.158 RESID 105 (P): ----- -0.278 -1.035 -0.940 2.113 ----- RESID 106 (F): -3.015 0.416 0.666 -2.827 -0.727 -0.537 RESID 107 (D): -1.546 -0.009 0.763 -0.005 0.813 0.422 RESID 108 (I): 4.708 0.032 -0.609 -1.090 0.632 0.556 RESID 109 (D): -1.171 0.049 0.967 -0.732 -0.169 -0.427 RESID 110 (E): 2.873 -0.210 0.822 0.688 -0.778 -0.091 RESID 111 (A): -1.222 -0.412 -0.971 0.269 -0.430 0.312 RESID 112 (V): -2.068 -0.382 -0.476 0.173 -0.043 -0.594 RESID 113 (A): -0.167 -0.123 1.456 0.596 -0.763 -0.064 RESID 114 (L): 0.393 -0.128 0.258 1.034 -0.109 0.503 RESID 115 (V): 0.406 -0.263 -0.366 0.282 -0.741 -0.491 RESID 116 (E): 0.485 -0.300 1.139 1.806 -0.142 0.378 RESID 117 (R): 0.256 -0.011 0.152 -0.201 0.140 0.478 RESID 118 (A): 2.324 -0.660 -1.148 0.919 0.394 0.803 RESID 119 (I): -3.983 -0.020 -1.274 -0.823 0.575 0.295 RESID 120 (S): -1.527 0.241 -1.390 -1.986 0.440 -0.732 RESID 121 (H): 0.731 0.286 -0.766 -0.644 -0.066 0.137 RESID 122 (Y): -0.227 -0.101 0.475 2.494 1.210 0.260 RESID 123 (Q): 0.916 0.085 -0.425 -0.326 0.413 -0.197 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 115 Average Difference: -0.372 +/- 3.228 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 129 Average Difference: -0.082 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 115 Average Difference: 0.098 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 122 Average Difference: 0.103 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 115 Average Difference: -0.244 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 115 Average Difference: -0.221 +/- 0.610 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.800 -0.347 RESID 2 (Q): C 174.930 174.930 173.716 1.214 RESID 2 (Q): CA 55.627 55.627 56.254 -0.627 RESID 2 (Q): CB 29.312 29.312 31.111 -1.799 RESID 3 (R): N 121.349 121.349 123.768 -2.419 RESID 3 (R): HA 4.390 4.390 4.590 -0.200 RESID 3 (R): C 175.723 175.723 173.696 2.027 RESID 3 (R): CA 56.041 56.041 55.912 0.129 RESID 3 (R): CB 31.395 31.395 33.218 -1.823 RESID 3 (R): H 8.451 8.451 9.391 -0.940 RESID 4 (G): N 107.889 107.889 108.855 -0.966 RESID 4 (G): C 171.122 171.122 172.461 -1.339 RESID 4 (G): CA 45.333 45.333 44.883 0.450 RESID 4 (G): H 8.037 8.037 8.321 -0.284 RESID 5 (I): N 122.674 122.674 121.023 1.651 RESID 5 (I): HA 4.731 4.731 4.018 0.713 RESID 5 (I): C 175.459 175.459 174.885 0.574 RESID 5 (I): CA 60.614 60.614 62.122 -1.508 RESID 5 (I): CB 39.535 39.535 37.305 2.230 RESID 5 (I): H 9.605 9.605 8.212 1.393 RESID 6 (V): N 127.532 127.532 127.902 -0.370 RESID 6 (V): HA 4.892 4.892 4.327 0.565 RESID 6 (V): C 174.110 174.110 174.553 -0.443 RESID 6 (V): CA 59.255 59.255 61.535 -2.280 RESID 6 (V): CB 34.530 34.530 31.898 2.632 RESID 6 (V): H 9.135 9.135 8.190 0.945 RESID 7 (W): N 127.409 127.409 127.902 -0.493 RESID 7 (W): HA 6.447 6.447 4.852 1.595 RESID 7 (W): C 175.089 175.089 175.051 0.038 RESID 7 (W): CA 52.797 52.797 54.300 -1.503 RESID 7 (W): CB 33.255 33.255 29.820 3.435 RESID 7 (W): H 8.544 8.544 8.542 0.002 RESID 8 (V): N 122.270 122.270 125.676 -3.406 RESID 8 (V): HA 5.135 5.135 4.520 0.615 RESID 8 (V): C 173.820 173.820 174.395 -0.575 RESID 8 (V): CA 60.457 60.457 60.708 -0.251 RESID 8 (V): CB 35.893 35.893 33.478 2.415 RESID 8 (V): H 8.643 8.643 8.308 0.335 RESID 9 (V): N 126.806 126.806 128.017 -1.211 RESID 9 (V): HA 5.192 5.192 4.405 0.787 RESID 9 (V): C 172.550 172.550 174.324 -1.774 RESID 9 (V): CA 58.384 58.384 60.983 -2.599 RESID 9 (V): CB 34.135 34.135 31.916 2.220 RESID 9 (V): H 9.113 9.113 8.532 0.581 RESID 10 (D): N 125.011 125.011 126.687 -1.676 RESID 10 (D): HA 4.554 4.554 4.801 -0.247 RESID 10 (D): C 174.877 174.877 174.097 0.780 RESID 10 (D): CA 55.066 55.066 53.372 1.694 RESID 10 (D): CB 44.131 44.131 43.747 0.384 RESID 10 (D): H 7.881 7.881 8.183 -0.302 RESID 11 (D): N 124.048 124.048 122.455 1.593 RESID 11 (D): HA 4.613 4.613 4.895 -0.282 RESID 11 (D): C 175.089 175.089 174.344 0.745 RESID 11 (D): CA 55.346 55.346 54.131 1.215 RESID 11 (D): CB 39.583 39.583 40.329 -0.746 RESID 11 (D): H 9.166 9.166 8.585 0.581 RESID 12 (D): N 125.165 125.165 122.347 2.818 RESID 12 (D): HA 4.757 4.757 4.675 0.082 RESID 12 (D): C 176.993 176.993 175.919 1.074 RESID 12 (D): CA 53.112 53.112 54.580 -1.468 RESID 12 (D): CB 41.072 41.072 43.388 -2.316 RESID 12 (D): H 10.290 10.290 7.786 2.504 RESID 13 (S): N 123.818 123.818 120.060 3.758 RESID 13 (S): HA 3.719 3.719 4.088 -0.369 RESID 13 (S): C 176.146 176.146 176.042 0.104 RESID 13 (S): CA 61.341 61.341 61.410 -0.070 RESID 13 (S): CB 62.638 62.638 63.502 -0.864 RESID 13 (S): H 8.993 8.993 8.759 0.234 RESID 14 (S): N 118.714 118.714 117.532 1.182 RESID 14 (S): HA 4.322 4.322 4.287 0.035 RESID 14 (S): C 176.411 176.411 176.324 0.087 RESID 14 (S): CA 61.717 61.717 62.328 -0.611 RESID 14 (S): CB 62.554 62.554 63.131 -0.577 RESID 14 (S): H 8.499 8.499 7.880 0.619 RESID 15 (I): N 122.822 122.822 120.256 2.566 RESID 15 (I): HA 3.972 3.972 3.917 0.055 RESID 15 (I): C 177.786 177.786 177.851 -0.065 RESID 15 (I): CA 60.784 60.784 62.122 -1.338 RESID 15 (I): CB 36.016 36.016 36.458 -0.442 RESID 15 (I): H 7.011 7.011 7.452 -0.441 RESID 16 (R): N 116.580 116.580 118.844 -2.264 RESID 16 (R): HA 3.711 3.711 4.158 -0.447 RESID 16 (R): C 177.336 177.336 178.531 -1.195 RESID 16 (R): CA 61.632 61.632 59.042 2.590 RESID 16 (R): CB 30.520 30.520 30.172 0.348 RESID 16 (R): H 7.370 7.370 8.638 -1.268 RESID 17 (W): N 116.893 116.893 122.766 -5.873 RESID 17 (W): HA 4.481 4.481 4.511 -0.030 RESID 17 (W): C 178.394 178.394 177.472 0.922 RESID 17 (W): CA 60.482 60.482 61.300 -0.818 RESID 17 (W): CB 29.372 29.372 29.541 -0.169 RESID 17 (W): H 8.020 8.020 8.011 0.009 RESID 18 (V): N 116.799 116.799 117.631 -0.832 RESID 18 (V): HA 3.662 3.662 2.704 0.959 RESID 18 (V): C 179.161 179.161 177.738 1.423 RESID 18 (V): CA 65.858 65.858 66.090 -0.232 RESID 18 (V): CB 31.792 31.792 30.972 0.820 RESID 18 (V): H 8.085 8.085 7.639 0.446 RESID 19 (L): N 119.595 119.595 119.583 0.012 RESID 19 (L): HA 4.083 4.083 3.873 0.210 RESID 19 (L): C 177.759 177.759 178.817 -1.058 RESID 19 (L): CA 57.971 57.971 58.212 -0.241 RESID 19 (L): CB 41.863 41.863 40.893 0.970 RESID 19 (L): H 8.035 8.035 7.381 0.654 RESID 20 (E): N 120.318 120.318 118.109 2.209 RESID 20 (E): HA 4.007 4.007 3.939 0.068 RESID 20 (E): C 178.500 178.500 179.309 -0.809 RESID 20 (E): CA 60.567 60.567 58.911 1.655 RESID 20 (E): CB 29.073 29.073 29.370 -0.297 RESID 20 (E): H 8.417 8.417 7.592 0.825 RESID 21 (R): N 115.981 115.981 118.097 -2.116 RESID 21 (R): HA 3.898 3.898 3.928 -0.030 RESID 21 (R): C 179.769 179.769 177.582 2.187 RESID 21 (R): CA 58.491 58.491 58.383 0.109 RESID 21 (R): CB 29.966 29.966 29.666 0.300 RESID 21 (R): H 7.579 7.579 7.938 -0.359 RESID 22 (A): N 122.267 122.267 121.244 1.023 RESID 22 (A): HA 4.110 4.110 4.194 -0.084 RESID 22 (A): C 180.456 180.456 179.669 0.787 RESID 22 (A): CA 54.643 54.643 54.254 0.389 RESID 22 (A): CB 19.225 19.225 18.682 0.543 RESID 22 (A): H 7.933 7.933 7.214 0.719 RESID 23 (L): N 118.139 118.139 119.796 -1.657 RESID 23 (L): HA 4.005 4.005 3.827 0.178 RESID 23 (L): C 178.843 178.843 179.414 -0.571 RESID 23 (L): CA 57.765 57.765 57.901 -0.136 RESID 23 (L): CB 39.919 39.919 41.194 -1.275 RESID 23 (L): H 8.855 8.855 7.739 1.116 RESID 24 (A): N 122.164 122.164 118.949 3.215 RESID 24 (A): HA 4.665 4.665 4.029 0.636 RESID 24 (A): C 183.206 183.206 179.350 3.856 RESID 24 (A): CA 54.812 54.812 54.351 0.461 RESID 24 (A): CB 17.820 17.820 18.329 -0.509 RESID 24 (A): H 8.238 8.238 7.864 0.374 RESID 25 (G): N 106.903 106.903 106.104 0.799 RESID 25 (G): C 174.375 174.375 175.199 -0.824 RESID 25 (G): CA 46.550 46.550 45.649 0.901 RESID 25 (G): H 7.907 7.907 7.634 0.273 RESID 26 (A): N 121.832 121.832 122.871 -1.039 RESID 26 (A): HA 4.505 4.505 4.636 -0.131 RESID 26 (A): CA 51.585 51.585 51.209 0.376 RESID 26 (A): CB 18.799 18.799 18.901 -0.102 RESID 26 (A): H 7.316 7.316 7.851 -0.535 RESID 27 (G): N 106.146 106.146 106.713 -0.567 RESID 27 (G): C 174.057 174.057 174.758 -0.701 RESID 27 (G): CA 45.333 45.333 45.444 -0.111 RESID 27 (G): H 7.868 7.868 7.810 0.058 RESID 28 (L): N 120.273 120.273 120.839 -0.566 RESID 28 (L): HA 4.575 4.575 4.249 0.326 RESID 28 (L): C 175.988 175.988 177.047 -1.059 RESID 28 (L): CA 53.881 53.881 54.322 -0.441 RESID 28 (L): CB 42.540 42.540 42.088 0.452 RESID 28 (L): H 7.659 7.659 7.616 0.043 RESID 29 (T): N 118.173 118.173 119.123 -0.950 RESID 29 (T): HA 4.346 4.346 4.181 0.165 RESID 29 (T): C 173.344 173.344 173.678 -0.334 RESID 29 (T): CA 62.598 62.598 63.982 -1.384 RESID 29 (T): CB 69.423 69.423 68.567 0.856 RESID 29 (T): H 8.562 8.562 8.242 0.320 RESID 30 (C): N 128.450 128.450 127.731 0.719 RESID 30 (C): HA 6.012 6.012 4.764 1.248 RESID 30 (C): C 173.978 173.978 174.071 -0.093 RESID 30 (C): CA 56.424 56.424 57.826 -1.402 RESID 30 (C): CB 29.615 29.615 29.414 0.201 RESID 30 (C): H 9.035 9.035 8.598 0.437 RESID 31 (T): N 126.377 126.377 123.418 2.959 RESID 31 (T): HA 4.442 4.442 4.468 -0.026 RESID 31 (T): C 172.683 172.683 172.811 -0.128 RESID 31 (T): CA 61.956 61.956 61.700 0.256 RESID 31 (T): CB 70.624 70.624 72.117 -1.493 RESID 31 (T): H 8.510 8.510 8.317 0.193 RESID 32 (T): N 115.988 115.988 113.753 2.235 RESID 32 (T): HA 5.454 5.454 4.835 0.619 RESID 32 (T): C 172.259 172.259 172.444 -0.185 RESID 32 (T): CA 59.101 59.101 60.559 -1.458 RESID 32 (T): CB 71.173 71.173 71.404 -0.231 RESID 32 (T): H 8.301 8.301 7.693 0.608 RESID 33 (F): N 117.690 117.690 122.388 -4.698 RESID 33 (F): HA 4.723 4.723 4.726 -0.003 RESID 33 (F): C 174.507 174.507 176.290 -1.783 RESID 33 (F): CA 56.504 56.504 58.574 -2.070 RESID 33 (F): CB 43.589 43.589 40.336 3.253 RESID 33 (F): H 8.834 8.834 8.691 0.143 RESID 34 (E): N 118.296 118.296 116.027 2.269 RESID 34 (E): HA 4.451 4.451 4.327 0.124 RESID 34 (E): C 174.957 174.957 174.244 0.713 RESID 34 (E): CA 56.661 56.661 57.194 -0.533 RESID 34 (E): CB 31.792 31.792 31.233 0.559 RESID 34 (E): H 9.096 9.096 8.474 0.622 RESID 35 (N): N 108.486 108.486 114.532 -6.046 RESID 35 (N): HA 4.960 4.960 5.011 -0.051 RESID 35 (N): C 175.353 175.353 176.770 -1.417 RESID 35 (N): CA 52.364 52.364 51.380 0.984 RESID 35 (N): CB 40.932 40.932 40.801 0.131 RESID 35 (N): H 7.286 7.286 7.757 -0.471 RESID 36 (G): N 105.329 105.329 107.820 -2.491 RESID 36 (G): C 174.586 174.586 175.683 -1.097 RESID 36 (G): CA 47.533 47.533 47.343 0.190 RESID 36 (G): H 9.369 9.369 8.808 0.561 RESID 37 (N): N 120.396 120.396 118.394 2.002 RESID 37 (N): HA 4.362 4.362 4.346 0.016 RESID 37 (N): C 178.791 178.791 177.371 1.420 RESID 37 (N): CA 56.843 56.843 55.748 1.095 RESID 37 (N): CB 37.716 37.716 37.872 -0.156 RESID 37 (N): H 8.440 8.440 8.348 0.092 RESID 38 (E): N 119.334 119.334 119.410 -0.076 RESID 38 (E): HA 4.058 4.058 3.936 0.122 RESID 38 (E): C 179.372 179.372 178.938 0.434 RESID 38 (E): CA 58.790 58.790 59.159 -0.369 RESID 38 (E): CB 30.692 30.692 29.737 0.955 RESID 38 (E): H 8.063 8.063 8.249 -0.186 RESID 39 (V): N 119.047 119.047 119.984 -0.937 RESID 39 (V): HA 2.599 2.599 2.596 0.003 RESID 39 (V): C 176.807 176.807 177.693 -0.886 RESID 39 (V): CA 65.222 65.222 65.735 -0.513 RESID 39 (V): CB 31.078 31.078 31.324 -0.246 RESID 39 (V): H 6.844 6.844 7.378 -0.534 RESID 40 (L): N 118.385 118.385 119.650 -1.265 RESID 40 (L): HA 3.929 3.929 3.933 -0.004 RESID 40 (L): C 179.584 179.584 178.885 0.699 RESID 40 (L): CA 57.943 57.943 57.977 -0.034 RESID 40 (L): CB 40.932 40.932 40.658 0.274 RESID 40 (L): H 7.715 7.715 7.455 0.260 RESID 41 (A): N 120.091 120.091 120.264 -0.173 RESID 41 (A): HA 4.158 4.158 3.873 0.285 RESID 41 (A): C 180.562 180.562 179.232 1.330 RESID 41 (A): CA 54.717 54.717 54.951 -0.234 RESID 41 (A): CB 17.853 17.853 17.825 0.028 RESID 41 (A): H 7.671 7.671 7.773 -0.102 RESID 42 (A): N 122.650 122.650 120.496 2.154 RESID 42 (A): HA 4.221 4.221 4.168 0.053 RESID 42 (A): C 180.166 180.166 179.486 0.680 RESID 42 (A): CA 54.974 54.974 53.761 1.213 RESID 42 (A): CB 19.488 19.488 18.329 1.159 RESID 42 (A): H 7.573 7.573 7.147 0.426 RESID 43 (L): N 119.321 119.321 120.416 -1.095 RESID 43 (L): HA 5.260 5.260 4.613 0.647 RESID 43 (L): C 177.389 177.389 179.323 -1.934 RESID 43 (L): CA 55.446 55.446 57.976 -2.530 RESID 43 (L): CB 42.879 42.879 42.137 0.742 RESID 43 (L): H 8.289 8.289 8.344 -0.055 RESID 44 (A): N 118.995 118.995 119.421 -0.426 RESID 44 (A): HA 4.232 4.232 4.133 0.099 RESID 44 (A): C 178.738 178.738 179.268 -0.530 RESID 44 (A): CA 54.353 54.353 54.519 -0.166 RESID 44 (A): CB 18.674 18.674 18.890 -0.216 RESID 44 (A): H 7.307 7.307 7.919 -0.612 RESID 45 (S): N 108.530 108.530 112.824 -4.294 RESID 45 (S): HA 4.761 4.761 4.308 0.453 RESID 45 (S): C 173.344 173.344 175.460 -2.116 RESID 45 (S): CA 58.682 58.682 60.505 -1.823 RESID 45 (S): CB 65.446 65.446 63.861 1.585 RESID 45 (S): H 7.772 7.772 8.074 -0.302 RESID 46 (K): N 122.965 122.965 118.656 4.309 RESID 46 (K): HA 4.608 4.608 4.646 -0.038 RESID 46 (K): C 172.815 172.815 174.293 -1.478 RESID 46 (K): CA 55.601 55.601 55.246 0.355 RESID 46 (K): CB 36.399 36.399 36.465 -0.066 RESID 46 (K): H 8.096 8.096 8.634 -0.538 RESID 47 (T): N 111.524 111.524 114.026 -2.502 RESID 47 (T): HA 4.307 4.307 4.423 -0.116 RESID 47 (T): CA 57.896 57.896 58.437 -0.541 RESID 47 (T): CB 70.570 70.570 68.771 1.799 RESID 47 (T): H 7.708 7.708 8.164 -0.456 RESID 48 (P): HA 3.944 3.944 3.651 0.293 RESID 48 (P): C 173.079 173.079 175.708 -2.629 RESID 48 (P): CA 60.922 60.922 62.035 -1.113 RESID 48 (P): CB 30.353 30.353 32.102 -1.749 RESID 49 (D): N 115.001 115.001 119.697 -4.696 RESID 49 (D): HA 4.460 4.460 4.522 -0.062 RESID 49 (D): C 175.591 175.591 176.109 -0.518 RESID 49 (D): CA 56.504 56.504 55.772 0.732 RESID 49 (D): CB 42.625 42.625 42.526 0.099 RESID 49 (D): H 8.535 8.535 8.394 0.141 RESID 50 (V): N 111.832 111.832 117.667 -5.835 RESID 50 (V): HA 4.316 4.316 4.157 0.159 RESID 50 (V): C 171.572 171.572 174.638 -3.066 RESID 50 (V): CA 60.398 60.398 60.217 0.181 RESID 50 (V): CB 34.650 34.650 32.090 2.559 RESID 50 (V): H 7.194 7.194 7.374 -0.180 RESID 51 (L): N 127.785 127.785 125.830 1.955 RESID 51 (L): HA 5.376 5.376 4.893 0.483 RESID 51 (L): C 173.264 173.264 175.559 -2.295 RESID 51 (L): CA 53.137 53.137 54.208 -1.071 RESID 51 (L): CB 46.680 46.680 44.280 2.400 RESID 51 (L): H 8.049 8.049 8.304 -0.255 RESID 52 (L): N 128.943 128.943 126.021 2.922 RESID 52 (L): HA 5.312 5.312 5.063 0.249 RESID 52 (L): C 174.692 174.692 176.805 -2.113 RESID 52 (L): CA 54.313 54.313 53.382 0.931 RESID 52 (L): CB 43.961 43.961 41.067 2.894 RESID 52 (L): H 9.278 9.278 7.992 1.286 RESID 53 (S): N 116.717 116.717 118.965 -2.248 RESID 53 (S): HA 5.395 5.395 4.251 1.144 RESID 53 (S): C 173.608 173.608 173.281 0.327 RESID 53 (S): CA 56.226 56.226 59.498 -3.272 RESID 53 (S): CB 65.753 65.753 64.301 1.452 RESID 53 (S): H 9.256 9.256 7.848 1.408 RESID 54 (D): N 127.909 127.909 126.272 1.637 RESID 54 (D): HA 5.622 5.622 5.521 0.101 RESID 54 (D): C 175.723 175.723 175.831 -0.108 RESID 54 (D): CA 53.268 53.268 52.828 0.441 RESID 54 (D): CB 44.386 44.386 43.611 0.775 RESID 54 (D): H 8.219 8.219 8.676 -0.457 RESID 55 (I): N 117.015 117.015 119.388 -2.373 RESID 55 (I): HA 4.116 4.116 4.534 -0.418 RESID 55 (I): C 176.913 176.913 174.602 2.311 RESID 55 (I): CA 65.290 65.290 59.063 6.227 RESID 55 (I): CB 38.487 38.487 36.188 2.299 RESID 55 (I): H 7.812 7.812 8.243 -0.431 RESID 56 (R): N 117.365 117.365 121.621 -4.256 RESID 56 (R): HA 4.379 4.379 4.454 -0.075 RESID 56 (R): C 172.788 172.788 174.023 -1.235 RESID 56 (R): CA 57.034 57.034 56.386 0.648 RESID 56 (R): CB 27.600 27.600 30.281 -2.681 RESID 56 (R): H 8.991 8.991 7.940 1.051 RESID 57 (M): N 129.539 129.539 116.814 12.725 RESID 57 (M): HA 4.767 4.767 5.083 -0.316 RESID 57 (M): CA 53.641 53.641 53.088 0.553 RESID 57 (M): CB 36.484 36.484 34.023 2.461 RESID 57 (M): H 7.501 7.501 7.668 -0.167 RESID 58 (P): HA 4.379 4.379 4.522 -0.143 RESID 58 (P): C 177.495 177.495 175.584 1.911 RESID 58 (P): CA 63.104 63.104 63.510 -0.406 RESID 58 (P): CB 31.922 31.922 30.040 1.883 RESID 59 (G): N 112.312 112.312 110.168 2.144 RESID 59 (G): C 173.793 173.793 173.215 0.578 RESID 59 (G): CA 46.430 46.430 45.718 0.712 RESID 59 (G): H 8.656 8.656 8.666 -0.010 RESID 60 (M): N 124.343 124.343 119.383 4.960 RESID 60 (M): HA 4.344 4.344 4.578 -0.234 RESID 60 (M): C 174.190 174.190 174.344 -0.154 RESID 60 (M): CA 55.871 55.871 56.367 -0.496 RESID 60 (M): CB 34.955 34.955 33.629 1.326 RESID 60 (M): H 7.778 7.778 8.200 -0.422 RESID 61 (D): N 124.993 124.993 116.145 8.848 RESID 61 (D): HA 4.870 4.870 4.716 0.154 RESID 61 (D): C 176.966 176.966 175.100 1.866 RESID 61 (D): CA 53.490 53.490 53.611 -0.121 RESID 61 (D): CB 42.347 42.347 41.819 0.528 RESID 61 (D): H 8.378 8.378 7.558 0.820 RESID 62 (G): N 105.163 105.163 105.803 -0.640 RESID 62 (G): C 175.935 175.935 175.703 0.232 RESID 62 (G): CA 46.755 46.755 45.103 1.652 RESID 62 (G): H 10.153 10.153 8.610 1.543 RESID 63 (L): N 120.509 120.509 122.350 -1.841 RESID 63 (L): HA 4.293 4.293 3.976 0.317 RESID 63 (L): C 179.293 179.293 178.275 1.018 RESID 63 (L): CA 57.148 57.148 57.868 -0.720 RESID 63 (L): CB 40.053 40.053 41.819 -1.766 RESID 63 (L): H 8.119 8.119 8.062 0.057 RESID 64 (A): N 126.234 126.234 120.696 5.538 RESID 64 (A): HA 4.112 4.112 4.061 0.051 RESID 64 (A): C 181.223 181.223 178.820 2.403 RESID 64 (A): CA 54.802 54.802 54.753 0.049 RESID 64 (A): CB 18.133 18.133 18.165 -0.032 RESID 64 (A): H 8.303 8.303 7.748 0.555 RESID 65 (L): N 120.067 120.067 118.344 1.723 RESID 65 (L): HA 4.044 4.044 4.230 -0.186 RESID 65 (L): C 177.548 177.548 178.254 -0.706 RESID 65 (L): CA 58.197 58.197 57.230 0.967 RESID 65 (L): CB 41.727 41.727 42.641 -0.914 RESID 65 (L): H 8.398 8.398 7.136 1.262 RESID 66 (L): N 120.890 120.890 120.130 0.760 RESID 66 (L): HA 3.848 3.848 4.033 -0.185 RESID 66 (L): C 177.230 177.230 178.601 -1.371 RESID 66 (L): CA 58.736 58.736 57.330 1.407 RESID 66 (L): CB 41.803 41.803 41.732 0.071 RESID 66 (L): H 8.203 8.203 8.118 0.085 RESID 67 (K): N 116.919 116.919 118.053 -1.134 RESID 67 (K): HA 4.004 4.004 4.004 -0.000 RESID 67 (K): C 179.452 179.452 178.567 0.885 RESID 67 (K): CA 59.733 59.733 58.774 0.959 RESID 67 (K): CB 32.415 32.415 32.209 0.206 RESID 67 (K): H 7.667 7.667 8.423 -0.756 RESID 68 (Q): N 116.851 116.851 119.105 -2.254 RESID 68 (Q): HA 4.046 4.046 4.073 -0.027 RESID 68 (Q): C 179.319 179.319 178.204 1.115 RESID 68 (Q): CA 58.820 58.820 58.824 -0.004 RESID 68 (Q): CB 28.660 28.660 29.288 -0.628 RESID 68 (Q): H 7.677 7.677 7.431 0.246 RESID 69 (I): N 120.670 120.670 116.008 4.662 RESID 69 (I): HA 3.564 3.564 3.623 -0.059 RESID 69 (I): C 177.786 177.786 178.248 -0.462 RESID 69 (I): CA 65.381 65.381 64.173 1.208 RESID 69 (I): CB 37.186 37.186 37.289 -0.103 RESID 69 (I): H 8.918 8.918 7.516 1.402 RESID 70 (K): N 118.002 118.002 119.495 -1.493 RESID 70 (K): HA 3.936 3.936 4.035 -0.099 RESID 70 (K): C 177.944 177.944 178.036 -0.092 RESID 70 (K): CA 57.351 57.351 58.707 -1.356 RESID 70 (K): CB 31.440 31.440 32.137 -0.697 RESID 70 (K): H 8.592 8.592 7.566 1.026 RESID 71 (Q): N 114.891 114.891 115.497 -0.606 RESID 71 (Q): HA 4.063 4.063 4.197 -0.134 RESID 71 (Q): C 177.019 177.019 177.580 -0.561 RESID 71 (Q): CA 58.007 58.007 56.986 1.021 RESID 71 (Q): CB 29.168 29.168 29.479 -0.311 RESID 71 (Q): H 7.266 7.266 7.619 -0.353 RESID 72 (R): N 116.364 116.364 118.916 -2.552 RESID 72 (R): HA 4.130 4.130 4.106 0.024 RESID 72 (R): C 175.803 175.803 176.280 -0.477 RESID 72 (R): CA 57.174 57.174 57.789 -0.616 RESID 72 (R): CB 32.638 32.638 31.381 1.257 RESID 72 (R): H 7.254 7.254 8.188 -0.934 RESID 73 (H): N 116.981 116.981 113.305 3.676 RESID 73 (H): HA 4.994 4.994 4.974 0.020 RESID 73 (H): CA 53.252 53.252 53.204 0.048 RESID 73 (H): CB 31.026 31.026 29.973 1.053 RESID 73 (H): H 8.828 8.828 7.417 1.411 RESID 74 (P): HA 4.435 4.435 4.385 0.050 RESID 74 (P): C 178.156 178.156 176.812 1.344 RESID 74 (P): CA 65.284 65.284 64.057 1.227 RESID 74 (P): CB 32.130 32.130 31.733 0.397 RESID 75 (M): N 114.676 114.676 116.628 -1.952 RESID 75 (M): HA 4.587 4.587 4.295 0.292 RESID 75 (M): C 176.067 176.067 175.568 0.499 RESID 75 (M): CA 54.304 54.304 56.386 -2.082 RESID 75 (M): CB 31.623 31.623 32.896 -1.273 RESID 75 (M): H 8.648 8.648 7.882 0.766 RESID 76 (L): N 125.720 125.720 117.212 8.508 RESID 76 (L): HA 4.293 4.293 4.404 -0.111 RESID 76 (L): CA 53.472 53.472 51.794 1.677 RESID 76 (L): CB 43.540 43.540 41.958 1.582 RESID 76 (L): H 7.342 7.342 7.322 0.020 RESID 77 (P): HA 4.440 4.440 4.499 -0.059 RESID 77 (P): C 175.062 175.062 175.731 -0.669 RESID 77 (P): CA 62.841 62.841 62.540 0.301 RESID 77 (P): CB 31.903 31.903 32.510 -0.607 RESID 78 (V): N 123.116 123.116 118.101 5.015 RESID 78 (V): HA 5.093 5.093 4.353 0.740 RESID 78 (V): C 175.776 175.776 174.461 1.315 RESID 78 (V): CA 60.083 60.083 61.538 -1.455 RESID 78 (V): CB 34.245 34.245 35.986 -1.741 RESID 78 (V): H 8.369 8.369 8.272 0.097 RESID 79 (I): N 129.166 129.166 122.196 6.970 RESID 79 (I): HA 4.499 4.499 4.645 -0.146 RESID 79 (I): C 174.295 174.295 175.002 -0.707 RESID 79 (I): CA 60.030 60.030 59.847 0.183 RESID 79 (I): CB 40.222 40.222 41.767 -1.544 RESID 79 (I): H 9.436 9.436 8.004 1.432 RESID 80 (I): N 128.234 128.234 125.460 2.774 RESID 80 (I): HA 5.253 5.253 4.386 0.867 RESID 80 (I): C 173.449 173.449 174.341 -0.892 RESID 80 (I): CA 56.265 56.265 59.963 -3.698 RESID 80 (I): CB 38.176 38.176 37.771 0.405 RESID 80 (I): H 7.920 7.920 8.241 -0.321 RESID 81 (M): N 124.079 124.079 128.637 -4.558 RESID 81 (M): HA 5.489 5.489 4.739 0.750 RESID 81 (M): C 173.820 173.820 173.815 0.005 RESID 81 (M): CA 52.889 52.889 54.685 -1.796 RESID 81 (M): CB 36.663 36.663 35.038 1.625 RESID 81 (M): H 9.028 9.028 8.811 0.217 RESID 82 (T): N 108.434 108.434 118.021 -9.587 RESID 82 (T): HA 5.134 5.134 4.509 0.625 RESID 82 (T): C 172.550 172.550 172.267 0.283 RESID 82 (T): CA 60.642 60.642 61.284 -0.642 RESID 82 (T): CB 68.843 68.843 71.057 -2.214 RESID 82 (T): H 7.098 7.098 8.130 -1.032 RESID 83 (A): N 128.991 128.991 122.220 6.771 RESID 83 (A): HA 4.678 4.678 4.819 -0.141 RESID 83 (A): C 177.812 177.812 177.176 0.636 RESID 83 (A): CA 52.457 52.457 50.710 1.747 RESID 83 (A): CB 19.396 19.396 20.840 -1.444 RESID 83 (A): H 8.590 8.590 8.132 0.458 RESID 84 (H): N 121.904 121.904 114.008 7.896 RESID 84 (H): HA 4.576 4.576 4.308 0.268 RESID 84 (H): C 175.512 175.512 176.331 -0.819 RESID 84 (H): CA 56.674 56.674 58.098 -1.424 RESID 84 (H): CB 29.589 29.589 29.671 -0.082 RESID 84 (H): H 8.865 8.865 8.819 0.046 RESID 85 (S): N 114.679 114.679 115.294 -0.615 RESID 85 (S): HA 4.303 4.303 3.968 0.335 RESID 85 (S): C 174.560 174.560 174.012 0.548 RESID 85 (S): CA 58.970 58.970 59.267 -0.296 RESID 85 (S): CB 62.829 62.829 63.139 -0.310 RESID 85 (S): H 8.016 8.016 7.543 0.473 RESID 86 (D): N 122.325 122.325 123.985 -1.660 RESID 86 (D): HA 4.761 4.761 4.290 0.471 RESID 86 (D): C 176.094 176.094 176.988 -0.894 RESID 86 (D): CA 53.627 53.627 56.159 -2.532 RESID 86 (D): CB 40.942 40.942 40.152 0.790 RESID 86 (D): H 8.054 8.054 8.792 -0.738 RESID 87 (L): N 122.041 122.041 119.586 2.455 RESID 87 (L): HA 4.069 4.069 3.994 0.075 RESID 87 (L): C 177.892 177.892 177.596 0.296 RESID 87 (L): CA 57.182 57.182 57.144 0.038 RESID 87 (L): CB 42.015 42.015 41.819 0.196 RESID 87 (L): H 8.005 8.005 7.453 0.552 RESID 88 (D): N 118.050 118.050 120.443 -2.393 RESID 88 (D): HA 4.370 4.370 4.248 0.122 RESID 88 (D): C 178.103 178.103 177.956 0.147 RESID 88 (D): CA 56.342 56.342 57.456 -1.114 RESID 88 (D): CB 40.280 40.280 40.108 0.172 RESID 88 (D): H 8.243 8.243 8.527 -0.284 RESID 89 (A): N 122.780 122.780 121.578 1.202 RESID 89 (A): HA 4.038 4.038 4.072 -0.034 RESID 89 (A): C 178.526 178.526 178.959 -0.433 RESID 89 (A): CA 54.655 54.655 54.452 0.203 RESID 89 (A): CB 18.809 18.809 18.187 0.622 RESID 89 (A): H 7.890 7.890 7.709 0.181 RESID 90 (A): N 120.040 120.040 120.706 -0.666 RESID 90 (A): HA 3.254 3.254 3.693 -0.439 RESID 90 (A): C 178.976 178.976 178.899 0.077 RESID 90 (A): CA 55.050 55.050 54.588 0.462 RESID 90 (A): CB 17.725 17.725 18.264 -0.539 RESID 90 (A): H 7.513 7.513 7.813 -0.300 RESID 91 (V): N 116.635 116.635 117.850 -1.215 RESID 91 (V): HA 3.637 3.637 3.903 -0.266 RESID 91 (V): C 178.632 178.632 178.033 0.599 RESID 91 (V): CA 65.971 65.971 64.309 1.662 RESID 91 (V): CB 31.623 31.623 31.106 0.517 RESID 91 (V): H 7.877 7.877 7.532 0.345 RESID 92 (S): N 115.439 115.439 116.147 -0.708 RESID 92 (S): HA 4.215 4.215 4.039 0.176 RESID 92 (S): C 175.961 175.961 176.568 -0.607 RESID 92 (S): CA 61.401 61.401 62.071 -0.670 RESID 92 (S): CB 62.966 62.966 62.890 0.076 RESID 92 (S): H 7.912 7.912 7.575 0.337 RESID 93 (A): N 122.647 122.647 123.174 -0.527 RESID 93 (A): HA 3.786 3.786 4.011 -0.225 RESID 93 (A): C 179.293 179.293 179.715 -0.422 RESID 93 (A): CA 55.172 55.172 54.858 0.314 RESID 93 (A): CB 17.161 17.161 18.022 -0.861 RESID 93 (A): H 8.199 8.199 8.194 0.005 RESID 94 (Y): N 117.796 117.796 117.972 -0.176 RESID 94 (Y): HA 4.283 4.283 4.136 0.147 RESID 94 (Y): C 179.954 179.954 178.244 1.710 RESID 94 (Y): CA 61.216 61.216 60.380 0.836 RESID 94 (Y): CB 37.716 37.716 37.538 0.178 RESID 94 (Y): H 8.065 8.065 7.497 0.568 RESID 95 (Q): N 120.057 120.057 116.215 3.842 RESID 95 (Q): HA 4.005 4.005 4.091 -0.086 RESID 95 (Q): C 177.680 177.680 177.424 0.256 RESID 95 (Q): CA 58.471 58.471 58.046 0.425 RESID 95 (Q): CB 28.334 28.334 28.016 0.318 RESID 95 (Q): H 8.513 8.513 8.001 0.512 RESID 96 (Q): N 115.323 115.323 116.676 -1.353 RESID 96 (Q): HA 4.321 4.321 4.348 -0.027 RESID 96 (Q): C 175.538 175.538 175.783 -0.245 RESID 96 (Q): CA 55.379 55.379 56.076 -0.697 RESID 96 (Q): CB 28.915 28.915 29.899 -0.984 RESID 96 (Q): H 7.774 7.774 7.635 0.139 RESID 97 (G): N 104.173 104.173 104.769 -0.596 RESID 97 (G): C 175.168 175.168 173.914 1.254 RESID 97 (G): CA 45.491 45.491 44.526 0.965 RESID 97 (G): H 7.576 7.576 7.325 0.251 RESID 98 (A): N 123.484 123.484 121.646 1.838 RESID 98 (A): HA 4.266 4.266 4.254 0.012 RESID 98 (A): C 176.067 176.067 176.628 -0.561 RESID 98 (A): CA 53.008 53.008 52.842 0.166 RESID 98 (A): CB 18.556 18.556 19.697 -1.141 RESID 98 (A): H 8.358 8.358 7.772 0.586 RESID 99 (F): N 123.551 123.551 120.611 2.940 RESID 99 (F): HA 4.259 4.259 4.672 -0.413 RESID 99 (F): C 175.432 175.432 175.544 -0.112 RESID 99 (F): CA 60.274 60.274 59.350 0.924 RESID 99 (F): CB 40.375 40.375 41.602 -1.228 RESID 99 (F): H 9.477 9.477 8.349 1.128 RESID 100 (D): N 110.678 110.678 115.017 -4.339 RESID 100 (D): HA 4.547 4.547 4.913 -0.366 RESID 100 (D): C 173.053 173.053 173.687 -0.634 RESID 100 (D): CA 52.527 52.527 54.008 -1.481 RESID 100 (D): CB 44.789 44.789 42.964 1.825 RESID 100 (D): H 7.683 7.683 8.137 -0.454 RESID 101 (Y): N 122.174 122.174 121.550 0.624 RESID 101 (Y): HA 5.425 5.425 5.174 0.251 RESID 101 (Y): C 172.550 172.550 174.411 -1.861 RESID 101 (Y): CA 55.865 55.865 56.597 -0.732 RESID 101 (Y): CB 41.760 41.760 39.349 2.411 RESID 101 (Y): H 9.874 9.874 8.724 1.150 RESID 102 (L): N 129.337 129.337 129.808 -0.471 RESID 102 (L): HA 4.677 4.677 4.628 0.049 RESID 102 (L): CA 50.418 50.418 50.749 -0.331 RESID 102 (L): CB 45.066 45.066 43.659 1.407 RESID 102 (L): H 8.974 8.974 7.989 0.985 RESID 103 (P): HA 4.552 4.552 4.405 0.147 RESID 103 (P): C 176.067 176.067 175.731 0.336 RESID 103 (P): CA 61.951 61.951 62.267 -0.316 RESID 103 (P): CB 31.829 31.829 32.346 -0.517 RESID 104 (K): N 118.403 118.403 119.561 -1.158 RESID 104 (K): HA 4.459 4.459 5.071 -0.612 RESID 104 (K): CA 53.204 53.204 53.318 -0.114 RESID 104 (K): CB 34.500 34.500 32.257 2.243 RESID 104 (K): H 8.013 8.013 8.134 -0.121 RESID 105 (P): HA 4.258 4.258 4.514 -0.256 RESID 105 (P): C 174.930 174.930 175.991 -1.061 RESID 105 (P): CA 62.213 62.213 63.126 -0.913 RESID 105 (P): CB 34.151 34.151 32.021 2.130 RESID 106 (F): N 116.796 116.796 118.662 -1.866 RESID 106 (F): HA 5.169 5.169 4.771 0.398 RESID 106 (F): C 175.194 175.194 174.251 0.943 RESID 106 (F): CA 53.244 53.244 55.418 -2.174 RESID 106 (F): CB 40.477 40.477 40.854 -0.377 RESID 106 (F): H 7.399 7.399 7.486 -0.087 RESID 107 (D): N 122.212 122.212 122.427 -0.215 RESID 107 (D): HA 4.823 4.823 4.938 -0.115 RESID 107 (D): C 177.812 177.812 177.284 0.528 RESID 107 (D): CA 53.392 53.392 53.682 -0.291 RESID 107 (D): CB 42.455 42.455 41.746 0.709 RESID 107 (D): H 9.047 9.047 8.676 0.371 RESID 108 (I): N 127.963 127.963 122.517 5.446 RESID 108 (I): HA 3.949 3.949 3.998 -0.049 RESID 108 (I): C 176.226 176.226 176.809 -0.583 RESID 108 (I): CA 63.105 63.105 64.148 -1.043 RESID 108 (I): CB 37.665 37.665 37.532 0.133 RESID 108 (I): H 8.898 8.898 8.485 0.413 RESID 109 (D): N 119.804 119.804 121.073 -1.269 RESID 109 (D): HA 4.393 4.393 4.298 0.095 RESID 109 (D): C 179.848 179.848 178.515 1.333 RESID 109 (D): CA 57.483 57.483 58.579 -1.096 RESID 109 (D): CB 39.986 39.986 40.494 -0.508 RESID 109 (D): H 8.098 8.098 8.578 -0.480 RESID 110 (E): N 121.667 121.667 118.886 2.781 RESID 110 (E): HA 4.085 4.085 4.301 -0.216 RESID 110 (E): C 178.976 178.976 178.077 0.899 RESID 110 (E): CA 58.790 58.790 58.176 0.614 RESID 110 (E): CB 29.330 29.330 29.933 -0.603 RESID 110 (E): H 8.059 8.059 8.042 0.017 RESID 111 (A): N 122.208 122.208 123.143 -0.935 RESID 111 (A): HA 3.758 3.758 4.162 -0.404 RESID 111 (A): C 178.605 178.605 179.424 -0.819 RESID 111 (A): CA 55.320 55.320 54.966 0.354 RESID 111 (A): CB 18.174 18.174 18.609 -0.435 RESID 111 (A): H 7.903 7.903 7.564 0.339 RESID 112 (V): N 116.429 116.429 118.649 -2.220 RESID 112 (V): HA 3.194 3.194 3.572 -0.378 RESID 112 (V): C 177.230 177.230 177.639 -0.409 RESID 112 (V): CA 67.154 67.154 67.259 -0.105 RESID 112 (V): CB 31.538 31.538 31.607 -0.069 RESID 112 (V): H 8.032 8.032 8.613 -0.581 RESID 113 (A): N 120.198 120.198 119.519 0.679 RESID 113 (A): HA 4.159 4.159 4.158 0.001 RESID 113 (A): C 180.589 180.589 178.860 1.729 RESID 113 (A): CA 54.902 54.902 54.107 0.795 RESID 113 (A): CB 17.980 17.980 18.970 -0.990 RESID 113 (A): H 7.723 7.723 7.939 -0.216 RESID 114 (L): N 120.742 120.742 120.088 0.654 RESID 114 (L): HA 4.102 4.102 4.241 -0.139 RESID 114 (L): C 178.605 178.605 178.173 0.432 RESID 114 (L): CA 58.181 58.181 57.148 1.033 RESID 114 (L): CB 42.032 42.032 42.095 -0.063 RESID 114 (L): H 7.928 7.928 7.420 0.508 RESID 115 (V): N 119.478 119.478 119.022 0.456 RESID 115 (V): HA 3.250 3.250 3.438 -0.188 RESID 115 (V): C 177.548 177.548 177.715 -0.167 RESID 115 (V): CA 67.168 67.168 67.099 0.069 RESID 115 (V): CB 30.760 30.760 31.530 -0.770 RESID 115 (V): H 7.846 7.846 8.355 -0.509 RESID 116 (E): N 117.570 117.570 117.148 0.422 RESID 116 (E): HA 3.809 3.809 4.100 -0.291 RESID 116 (E): C 179.557 179.557 178.518 1.039 RESID 116 (E): CA 59.974 59.974 58.226 1.748 RESID 116 (E): CB 29.084 29.084 29.188 -0.104 RESID 116 (E): H 8.462 8.462 8.044 0.418 RESID 117 (R): N 120.263 120.263 119.893 0.370 RESID 117 (R): HA 4.109 4.109 4.114 -0.005 RESID 117 (R): C 178.500 178.500 178.111 0.389 RESID 117 (R): CA 59.411 59.411 59.495 -0.083 RESID 117 (R): CB 30.414 30.414 30.236 0.178 RESID 117 (R): H 8.090 8.090 7.544 0.546 RESID 118 (A): N 122.157 122.157 119.588 2.569 RESID 118 (A): HA 3.467 3.467 4.078 -0.611 RESID 118 (A): C 178.632 178.632 179.367 -0.735 RESID 118 (A): CA 54.739 54.739 53.862 0.877 RESID 118 (A): CB 18.280 18.280 18.268 0.012 RESID 118 (A): H 8.005 8.005 7.160 0.845 RESID 119 (I): N 115.429 115.429 119.423 -3.994 RESID 119 (I): HA 3.706 3.706 3.746 -0.040 RESID 119 (I): C 177.442 177.442 178.645 -1.203 RESID 119 (I): CA 63.910 63.910 64.766 -0.856 RESID 119 (I): CB 37.939 37.939 37.301 0.638 RESID 119 (I): H 7.788 7.788 7.493 0.295 RESID 120 (S): N 114.902 114.902 116.510 -1.608 RESID 120 (S): HA 4.285 4.285 4.070 0.215 RESID 120 (S): C 175.142 175.142 176.579 -1.437 RESID 120 (S): CA 59.871 59.871 62.142 -2.271 RESID 120 (S): CB 63.522 63.522 62.846 0.676 RESID 120 (S): H 7.881 7.881 8.594 -0.713 RESID 121 (H): N 119.927 119.927 119.111 0.816 RESID 121 (H): HA 4.439 4.439 4.167 0.272 RESID 121 (H): C 174.957 174.957 175.733 -0.776 RESID 121 (H): CA 57.362 57.362 58.341 -0.979 RESID 121 (H): CB 29.496 29.496 29.754 -0.258 RESID 121 (H): H 7.960 7.960 7.858 0.102 RESID 122 (Y): N 118.745 118.745 118.820 -0.075 RESID 122 (Y): HA 4.455 4.455 4.722 -0.267 RESID 122 (Y): C 175.353 175.353 174.729 0.624 RESID 122 (Y): CA 58.528 58.528 56.250 2.278 RESID 122 (Y): CB 38.726 38.726 37.821 0.905 RESID 122 (Y): H 7.776 7.776 7.943 -0.167 RESID 123 (Q): N 121.424 121.424 119.875 1.549 RESID 123 (Q): HA 4.294 4.294 4.148 0.146 RESID 123 (Q): C 174.560 174.560 174.959 -0.399 RESID 123 (Q): CA 55.658 55.658 56.276 -0.619 RESID 123 (Q): CB 29.877 29.877 29.442 0.435 RESID 123 (Q): H 7.904 7.904 8.133 -0.229 N HA C CA CB H RESID 3 (R): -2.419 -0.200 2.027 0.129 -1.823 -0.940 RESID 4 (G): -0.966 ----- -1.339 0.450 ----- -0.284 RESID 5 (I): 1.651 0.713 0.574 -1.508 2.230 1.393 RESID 6 (V): -0.370 0.565 -0.443 -2.280 2.632 0.945 RESID 7 (W): -0.493 1.595 0.038 -1.503 3.435 0.002 RESID 8 (V): -3.406 0.615 -0.575 -0.251 2.415 0.335 RESID 9 (V): -1.211 0.787 -1.774 -2.599 2.220 0.581 RESID 10 (D): -1.676 -0.247 0.780 1.694 0.384 -0.302 RESID 11 (D): 1.593 -0.282 0.745 1.215 -0.746 0.581 RESID 12 (D): 2.818 0.082 1.074 -1.468 -2.316 2.504 RESID 13 (S): 3.758 -0.369 0.104 -0.070 -0.864 0.234 RESID 14 (S): 1.182 0.035 0.087 -0.611 -0.577 0.619 RESID 15 (I): 2.566 0.055 -0.065 -1.338 -0.442 -0.441 RESID 16 (R): -2.264 -0.447 -1.195 2.590 0.348 -1.268 RESID 17 (W): -5.873 -0.030 0.922 -0.818 -0.169 0.009 RESID 18 (V): -0.832 0.959 1.423 -0.232 0.820 0.446 RESID 19 (L): 0.012 0.210 -1.058 -0.241 0.970 0.654 RESID 20 (E): 2.209 0.068 -0.809 1.655 -0.297 0.825 RESID 21 (R): -2.116 -0.030 2.187 0.109 0.300 -0.359 RESID 22 (A): 1.023 -0.084 0.787 0.389 0.543 0.719 RESID 23 (L): -1.657 0.178 -0.571 -0.136 -1.275 1.116 RESID 24 (A): 3.215 0.636 3.856 0.461 -0.509 0.374 RESID 25 (G): 0.799 ----- -0.824 0.901 ----- 0.273 RESID 26 (A): -1.039 -0.131 ----- 0.376 -0.102 -0.535 RESID 27 (G): -0.567 ----- -0.701 -0.111 ----- 0.058 RESID 28 (L): -0.566 0.326 -1.059 -0.441 0.452 0.043 RESID 29 (T): -0.950 0.165 -0.334 -1.384 0.856 0.320 RESID 30 (C): 0.719 1.248 -0.093 -1.402 0.201 0.437 RESID 31 (T): 2.959 -0.026 -0.128 0.256 -1.493 0.193 RESID 32 (T): 2.235 0.619 -0.185 -1.458 -0.231 0.608 RESID 33 (F): -4.698 -0.003 -1.783 -2.070 3.253 0.143 RESID 34 (E): 2.269 0.124 0.713 -0.533 0.559 0.622 RESID 35 (N): -6.046 -0.051 -1.417 0.984 0.131 -0.471 RESID 36 (G): -2.491 ----- -1.097 0.190 ----- 0.561 RESID 37 (N): 2.002 0.016 1.420 1.095 -0.156 0.092 RESID 38 (E): -0.076 0.122 0.434 -0.369 0.955 -0.186 RESID 39 (V): -0.937 0.003 -0.886 -0.513 -0.246 -0.534 RESID 40 (L): -1.265 -0.004 0.699 -0.034 0.274 0.260 RESID 41 (A): -0.173 0.285 1.330 -0.234 0.028 -0.102 RESID 42 (A): 2.154 0.053 0.680 1.213 1.159 0.426 RESID 43 (L): -1.095 0.647 -1.934 -2.530 0.742 -0.055 RESID 44 (A): -0.426 0.099 -0.530 -0.166 -0.216 -0.612 RESID 45 (S): -4.294 0.453 -2.116 -1.823 1.585 -0.302 RESID 46 (K): 4.309 -0.038 -1.478 0.355 -0.066 -0.538 RESID 47 (T): -2.502 -0.116 ----- -0.541 1.799 -0.456 RESID 48 (P): ----- 0.293 -2.629 -1.113 -1.749 ----- RESID 49 (D): -4.696 -0.062 -0.518 0.732 0.099 0.141 RESID 50 (V): -5.835 0.159 -3.066 0.181 2.559 -0.180 RESID 51 (L): 1.955 0.483 -2.295 -1.071 2.400 -0.255 RESID 52 (L): 2.922 0.249 -2.113 0.931 2.894 1.286 RESID 53 (S): -2.248 1.144 0.327 -3.272 1.452 1.408 RESID 54 (D): 1.637 0.101 -0.108 0.441 0.775 -0.457 RESID 55 (I): -2.373 -0.418 2.311 6.227 2.299 -0.431 RESID 56 (R): -4.256 -0.075 -1.235 0.648 -2.681 1.051 RESID 57 (M): 12.725 -0.316 ----- 0.553 2.461 -0.167 RESID 58 (P): ----- -0.143 1.911 -0.406 1.883 ----- RESID 59 (G): 2.144 ----- 0.578 0.712 ----- -0.010 RESID 60 (M): 4.960 -0.234 -0.154 -0.496 1.326 -0.422 RESID 61 (D): 8.848 0.154 1.866 -0.121 0.528 0.820 RESID 62 (G): -0.640 ----- 0.232 1.652 ----- 1.543 RESID 63 (L): -1.841 0.317 1.018 -0.720 -1.766 0.057 RESID 64 (A): 5.538 0.051 2.403 0.049 -0.032 0.555 RESID 65 (L): 1.723 -0.186 -0.706 0.967 -0.914 1.262 RESID 66 (L): 0.760 -0.185 -1.371 1.407 0.071 0.085 RESID 67 (K): -1.134 -0.000 0.885 0.959 0.206 -0.756 RESID 68 (Q): -2.254 -0.027 1.115 -0.004 -0.628 0.246 RESID 69 (I): 4.662 -0.059 -0.462 1.208 -0.103 1.402 RESID 70 (K): -1.493 -0.099 -0.092 -1.356 -0.697 1.026 RESID 71 (Q): -0.606 -0.134 -0.561 1.021 -0.311 -0.353 RESID 72 (R): -2.552 0.024 -0.477 -0.616 1.257 -0.934 RESID 73 (H): 3.676 0.020 ----- 0.048 1.053 1.411 RESID 74 (P): ----- 0.050 1.344 1.227 0.397 ----- RESID 75 (M): -1.952 0.292 0.499 -2.082 -1.273 0.766 RESID 76 (L): 8.508 -0.111 ----- 1.677 1.582 0.020 RESID 77 (P): ----- -0.059 -0.669 0.301 -0.607 ----- RESID 78 (V): 5.015 0.740 1.315 -1.455 -1.741 0.097 RESID 79 (I): 6.970 -0.146 -0.707 0.183 -1.544 1.432 RESID 80 (I): 2.774 0.867 -0.892 -3.698 0.405 -0.321 RESID 81 (M): -4.558 0.750 0.005 -1.796 1.625 0.217 RESID 82 (T): -9.587 0.625 0.283 -0.642 -2.214 -1.032 RESID 83 (A): 6.771 -0.141 0.636 1.747 -1.444 0.458 RESID 84 (H): 7.896 0.268 -0.819 -1.424 -0.082 0.046 RESID 85 (S): -0.615 0.335 0.548 -0.296 -0.310 0.473 RESID 86 (D): -1.660 0.471 -0.894 -2.532 0.790 -0.738 RESID 87 (L): 2.455 0.075 0.296 0.038 0.196 0.552 RESID 88 (D): -2.393 0.122 0.147 -1.114 0.172 -0.284 RESID 89 (A): 1.202 -0.034 -0.433 0.203 0.622 0.181 RESID 90 (A): -0.666 -0.439 0.077 0.462 -0.539 -0.300 RESID 91 (V): -1.215 -0.266 0.599 1.662 0.517 0.345 RESID 92 (S): -0.708 0.176 -0.607 -0.670 0.076 0.337 RESID 93 (A): -0.527 -0.225 -0.422 0.314 -0.861 0.005 RESID 94 (Y): -0.176 0.147 1.710 0.836 0.178 0.568 RESID 95 (Q): 3.842 -0.086 0.256 0.425 0.318 0.512 RESID 96 (Q): -1.353 -0.027 -0.245 -0.697 -0.984 0.139 RESID 97 (G): -0.596 ----- 1.254 0.965 ----- 0.251 RESID 98 (A): 1.838 0.012 -0.561 0.166 -1.141 0.586 RESID 99 (F): 2.940 -0.413 -0.112 0.924 -1.228 1.128 RESID 100 (D): -4.339 -0.366 -0.634 -1.481 1.825 -0.454 RESID 101 (Y): 0.624 0.251 -1.861 -0.732 2.411 1.150 RESID 102 (L): -0.471 0.049 ----- -0.331 1.407 0.985 RESID 103 (P): ----- 0.147 0.336 -0.316 -0.517 ----- RESID 104 (K): -1.158 -0.612 ----- -0.114 2.243 -0.121 RESID 105 (P): ----- -0.256 -1.061 -0.913 2.130 ----- RESID 106 (F): -1.866 0.398 0.943 -2.174 -0.377 -0.087 RESID 107 (D): -0.215 -0.115 0.528 -0.291 0.709 0.371 RESID 108 (I): 5.446 -0.049 -0.583 -1.043 0.133 0.413 RESID 109 (D): -1.269 0.095 1.333 -1.096 -0.508 -0.480 RESID 110 (E): 2.781 -0.216 0.899 0.614 -0.603 0.017 RESID 111 (A): -0.935 -0.404 -0.819 0.354 -0.435 0.339 RESID 112 (V): -2.220 -0.378 -0.409 -0.105 -0.069 -0.581 RESID 113 (A): 0.679 0.001 1.729 0.795 -0.990 -0.216 RESID 114 (L): 0.654 -0.139 0.432 1.033 -0.063 0.508 RESID 115 (V): 0.456 -0.188 -0.167 0.069 -0.770 -0.509 RESID 116 (E): 0.422 -0.291 1.039 1.748 -0.104 0.418 RESID 117 (R): 0.370 -0.005 0.389 -0.083 0.178 0.546 RESID 118 (A): 2.569 -0.611 -0.735 0.877 0.012 0.845 RESID 119 (I): -3.994 -0.040 -1.203 -0.856 0.638 0.295 RESID 120 (S): -1.608 0.215 -1.437 -2.271 0.676 -0.713 RESID 121 (H): 0.816 0.272 -0.776 -0.979 -0.258 0.102 RESID 122 (Y): -0.075 -0.267 0.624 2.278 0.905 -0.167 RESID 123 (Q): 1.549 0.146 -0.399 -0.619 0.435 -0.229 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 115 Average Difference: -0.271 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 129 Average Difference: -0.089 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 115 Average Difference: 0.032 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 122 Average Difference: 0.128 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 115 Average Difference: -0.255 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 115 Average Difference: -0.210 +/- 0.634 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.605 -0.152 RESID 2 (Q): C 174.930 174.930 173.668 1.262 RESID 2 (Q): CA 55.627 55.627 55.417 0.210 RESID 2 (Q): CB 29.312 29.312 30.509 -1.197 RESID 3 (R): N 121.349 121.349 122.595 -1.246 RESID 3 (R): HA 4.390 4.390 4.555 -0.165 RESID 3 (R): C 175.723 175.723 174.429 1.294 RESID 3 (R): CA 56.041 56.041 56.234 -0.193 RESID 3 (R): CB 31.395 31.395 31.777 -0.382 RESID 3 (R): H 8.451 8.451 8.548 -0.097 RESID 4 (G): N 107.889 107.889 108.810 -0.921 RESID 4 (G): C 171.122 171.122 172.898 -1.776 RESID 4 (G): CA 45.333 45.333 44.309 1.024 RESID 4 (G): H 8.037 8.037 8.390 -0.353 RESID 5 (I): N 122.674 122.674 120.768 1.906 RESID 5 (I): HA 4.731 4.731 3.940 0.791 RESID 5 (I): C 175.459 175.459 174.697 0.762 RESID 5 (I): CA 60.614 60.614 62.341 -1.727 RESID 5 (I): CB 39.535 39.535 38.204 1.331 RESID 5 (I): H 9.605 9.605 8.298 1.307 RESID 6 (V): N 127.532 127.532 126.007 1.525 RESID 6 (V): HA 4.892 4.892 4.402 0.490 RESID 6 (V): C 174.110 174.110 174.634 -0.524 RESID 6 (V): CA 59.255 59.255 61.076 -1.821 RESID 6 (V): CB 34.530 34.530 32.618 1.912 RESID 6 (V): H 9.135 9.135 8.060 1.075 RESID 7 (W): N 127.409 127.409 128.968 -1.559 RESID 7 (W): HA 6.447 6.447 5.381 1.066 RESID 7 (W): C 175.089 175.089 175.258 -0.169 RESID 7 (W): CA 52.797 52.797 54.168 -1.371 RESID 7 (W): CB 33.255 33.255 30.831 2.424 RESID 7 (W): H 8.544 8.544 8.080 0.464 RESID 8 (V): N 122.270 122.270 125.209 -2.939 RESID 8 (V): HA 5.135 5.135 4.465 0.670 RESID 8 (V): C 173.820 173.820 174.316 -0.496 RESID 8 (V): CA 60.457 60.457 61.103 -0.646 RESID 8 (V): CB 35.893 35.893 33.283 2.610 RESID 8 (V): H 8.643 8.643 8.723 -0.080 RESID 9 (V): N 126.806 126.806 128.744 -1.938 RESID 9 (V): HA 5.192 5.192 4.492 0.700 RESID 9 (V): C 172.550 172.550 173.647 -1.097 RESID 9 (V): CA 58.384 58.384 60.721 -2.337 RESID 9 (V): CB 34.135 34.135 33.424 0.711 RESID 9 (V): H 9.113 9.113 7.859 1.254 RESID 10 (D): N 125.011 125.011 126.912 -1.901 RESID 10 (D): HA 4.554 4.554 4.810 -0.256 RESID 10 (D): C 174.877 174.877 173.944 0.933 RESID 10 (D): CA 55.066 55.066 53.636 1.430 RESID 10 (D): CB 44.131 44.131 43.979 0.152 RESID 10 (D): H 7.881 7.881 8.286 -0.405 RESID 11 (D): N 124.048 124.048 121.908 2.140 RESID 11 (D): HA 4.613 4.613 4.859 -0.246 RESID 11 (D): C 175.089 175.089 174.807 0.282 RESID 11 (D): CA 55.346 55.346 53.486 1.860 RESID 11 (D): CB 39.583 39.583 40.662 -1.079 RESID 11 (D): H 9.166 9.166 8.676 0.490 RESID 12 (D): N 125.165 125.165 121.966 3.199 RESID 12 (D): HA 4.757 4.757 4.725 0.032 RESID 12 (D): C 176.993 176.993 176.415 0.578 RESID 12 (D): CA 53.112 53.112 54.522 -1.409 RESID 12 (D): CB 41.072 41.072 43.802 -2.730 RESID 12 (D): H 10.290 10.290 7.590 2.700 RESID 13 (S): N 123.818 123.818 120.784 3.034 RESID 13 (S): HA 3.719 3.719 4.325 -0.606 RESID 13 (S): C 176.146 176.146 175.935 0.211 RESID 13 (S): CA 61.341 61.341 60.944 0.397 RESID 13 (S): CB 62.638 62.638 63.380 -0.742 RESID 13 (S): H 8.993 8.993 8.703 0.290 RESID 14 (S): N 118.714 118.714 118.511 0.203 RESID 14 (S): HA 4.322 4.322 4.359 -0.037 RESID 14 (S): C 176.411 176.411 175.977 0.434 RESID 14 (S): CA 61.717 61.717 61.612 0.105 RESID 14 (S): CB 62.554 62.554 63.116 -0.562 RESID 14 (S): H 8.499 8.499 7.742 0.757 RESID 15 (I): N 122.822 122.822 119.343 3.479 RESID 15 (I): HA 3.972 3.972 3.749 0.223 RESID 15 (I): C 177.786 177.786 178.054 -0.268 RESID 15 (I): CA 60.784 60.784 63.418 -2.634 RESID 15 (I): CB 36.016 36.016 36.551 -0.535 RESID 15 (I): H 7.011 7.011 7.698 -0.687 RESID 16 (R): N 116.580 116.580 118.890 -2.310 RESID 16 (R): HA 3.711 3.711 4.136 -0.425 RESID 16 (R): C 177.336 177.336 178.576 -1.240 RESID 16 (R): CA 61.632 61.632 59.295 2.337 RESID 16 (R): CB 30.520 30.520 30.309 0.211 RESID 16 (R): H 7.370 7.370 7.496 -0.126 RESID 17 (W): N 116.893 116.893 122.767 -5.874 RESID 17 (W): HA 4.481 4.481 4.385 0.096 RESID 17 (W): C 178.394 178.394 177.676 0.718 RESID 17 (W): CA 60.482 60.482 61.607 -1.125 RESID 17 (W): CB 29.372 29.372 29.481 -0.109 RESID 17 (W): H 8.020 8.020 8.365 -0.345 RESID 18 (V): N 116.799 116.799 117.177 -0.378 RESID 18 (V): HA 3.662 3.662 2.712 0.950 RESID 18 (V): C 179.161 179.161 177.749 1.412 RESID 18 (V): CA 65.858 65.858 65.418 0.440 RESID 18 (V): CB 31.792 31.792 30.309 1.483 RESID 18 (V): H 8.085 8.085 8.266 -0.181 RESID 19 (L): N 119.595 119.595 120.366 -0.771 RESID 19 (L): HA 4.083 4.083 3.887 0.196 RESID 19 (L): C 177.759 177.759 178.590 -0.831 RESID 19 (L): CA 57.971 57.971 57.645 0.326 RESID 19 (L): CB 41.863 41.863 41.660 0.203 RESID 19 (L): H 8.035 8.035 7.345 0.690 RESID 20 (E): N 120.318 120.318 120.104 0.214 RESID 20 (E): HA 4.007 4.007 3.834 0.173 RESID 20 (E): C 178.500 178.500 178.869 -0.369 RESID 20 (E): CA 60.567 60.567 59.755 0.812 RESID 20 (E): CB 29.073 29.073 29.549 -0.476 RESID 20 (E): H 8.417 8.417 7.978 0.439 RESID 21 (R): N 115.981 115.981 117.109 -1.128 RESID 21 (R): HA 3.898 3.898 3.923 -0.025 RESID 21 (R): C 179.769 179.769 177.794 1.975 RESID 21 (R): CA 58.491 58.491 58.493 -0.002 RESID 21 (R): CB 29.966 29.966 29.438 0.528 RESID 21 (R): H 7.579 7.579 8.144 -0.565 RESID 22 (A): N 122.267 122.267 121.874 0.393 RESID 22 (A): HA 4.110 4.110 4.168 -0.058 RESID 22 (A): C 180.456 180.456 179.521 0.935 RESID 22 (A): CA 54.643 54.643 54.122 0.521 RESID 22 (A): CB 19.225 19.225 18.888 0.337 RESID 22 (A): H 7.933 7.933 7.540 0.393 RESID 23 (L): N 118.139 118.139 120.003 -1.864 RESID 23 (L): HA 4.005 4.005 3.914 0.091 RESID 23 (L): C 178.843 178.843 179.207 -0.364 RESID 23 (L): CA 57.765 57.765 57.993 -0.228 RESID 23 (L): CB 39.919 39.919 41.447 -1.528 RESID 23 (L): H 8.855 8.855 8.688 0.167 RESID 24 (A): N 122.164 122.164 120.075 2.089 RESID 24 (A): HA 4.665 4.665 4.067 0.598 RESID 24 (A): C 183.206 183.206 179.566 3.640 RESID 24 (A): CA 54.812 54.812 54.543 0.269 RESID 24 (A): CB 17.820 17.820 18.311 -0.491 RESID 24 (A): H 8.238 8.238 8.362 -0.124 RESID 25 (G): N 106.903 106.903 106.137 0.766 RESID 25 (G): C 174.375 174.375 175.331 -0.956 RESID 25 (G): CA 46.550 46.550 45.383 1.167 RESID 25 (G): H 7.907 7.907 7.774 0.133 RESID 26 (A): N 121.832 121.832 122.317 -0.485 RESID 26 (A): HA 4.505 4.505 4.256 0.249 RESID 26 (A): CA 51.585 51.585 52.645 -1.060 RESID 26 (A): CB 18.799 18.799 19.726 -0.927 RESID 26 (A): H 7.316 7.316 7.956 -0.640 RESID 27 (G): N 106.146 106.146 105.409 0.737 RESID 27 (G): C 174.057 174.057 174.419 -0.362 RESID 27 (G): CA 45.333 45.333 44.790 0.543 RESID 27 (G): H 7.868 7.868 8.256 -0.388 RESID 28 (L): N 120.273 120.273 121.277 -1.004 RESID 28 (L): HA 4.575 4.575 4.246 0.329 RESID 28 (L): C 175.988 175.988 177.182 -1.194 RESID 28 (L): CA 53.881 53.881 54.523 -0.642 RESID 28 (L): CB 42.540 42.540 42.197 0.343 RESID 28 (L): H 7.659 7.659 7.589 0.070 RESID 29 (T): N 118.173 118.173 118.402 -0.229 RESID 29 (T): HA 4.346 4.346 4.205 0.141 RESID 29 (T): C 173.344 173.344 173.794 -0.450 RESID 29 (T): CA 62.598 62.598 64.177 -1.579 RESID 29 (T): CB 69.423 69.423 69.268 0.155 RESID 29 (T): H 8.562 8.562 8.423 0.139 RESID 30 (C): N 128.450 128.450 127.909 0.541 RESID 30 (C): HA 6.012 6.012 4.782 1.230 RESID 30 (C): C 173.978 173.978 173.954 0.024 RESID 30 (C): CA 56.424 56.424 57.367 -0.943 RESID 30 (C): CB 29.615 29.615 28.640 0.975 RESID 30 (C): H 9.035 9.035 8.636 0.399 RESID 31 (T): N 126.377 126.377 125.133 1.244 RESID 31 (T): HA 4.442 4.442 4.572 -0.130 RESID 31 (T): C 172.683 172.683 172.668 0.015 RESID 31 (T): CA 61.956 61.956 61.960 -0.004 RESID 31 (T): CB 70.624 70.624 71.362 -0.738 RESID 31 (T): H 8.510 8.510 8.536 -0.026 RESID 32 (T): N 115.988 115.988 113.828 2.160 RESID 32 (T): HA 5.454 5.454 4.787 0.667 RESID 32 (T): C 172.259 172.259 171.859 0.400 RESID 32 (T): CA 59.101 59.101 59.548 -0.447 RESID 32 (T): CB 71.173 71.173 71.377 -0.204 RESID 32 (T): H 8.301 8.301 7.905 0.396 RESID 33 (F): N 117.690 117.690 118.623 -0.933 RESID 33 (F): HA 4.723 4.723 4.592 0.131 RESID 33 (F): C 174.507 174.507 175.111 -0.604 RESID 33 (F): CA 56.504 56.504 58.826 -2.322 RESID 33 (F): CB 43.589 43.589 40.177 3.412 RESID 33 (F): H 8.834 8.834 8.433 0.401 RESID 34 (E): N 118.296 118.296 115.923 2.373 RESID 34 (E): HA 4.451 4.451 4.585 -0.134 RESID 34 (E): C 174.957 174.957 173.936 1.021 RESID 34 (E): CA 56.661 56.661 57.062 -0.401 RESID 34 (E): CB 31.792 31.792 31.677 0.115 RESID 34 (E): H 9.096 9.096 8.662 0.434 RESID 35 (N): N 108.486 108.486 115.884 -7.398 RESID 35 (N): HA 4.960 4.960 5.073 -0.113 RESID 35 (N): C 175.353 175.353 176.705 -1.352 RESID 35 (N): CA 52.364 52.364 52.192 0.172 RESID 35 (N): CB 40.932 40.932 40.477 0.455 RESID 35 (N): H 7.286 7.286 7.912 -0.626 RESID 36 (G): N 105.329 105.329 109.537 -4.208 RESID 36 (G): C 174.586 174.586 175.798 -1.212 RESID 36 (G): CA 47.533 47.533 47.499 0.034 RESID 36 (G): H 9.369 9.369 8.995 0.374 RESID 37 (N): N 120.396 120.396 119.385 1.011 RESID 37 (N): HA 4.362 4.362 4.318 0.044 RESID 37 (N): C 178.791 178.791 177.407 1.384 RESID 37 (N): CA 56.843 56.843 56.396 0.447 RESID 37 (N): CB 37.716 37.716 38.444 -0.729 RESID 37 (N): H 8.440 8.440 8.427 0.013 RESID 38 (E): N 119.334 119.334 120.109 -0.775 RESID 38 (E): HA 4.058 4.058 3.879 0.179 RESID 38 (E): C 179.372 179.372 178.853 0.519 RESID 38 (E): CA 58.790 58.790 58.948 -0.158 RESID 38 (E): CB 30.692 30.692 29.437 1.255 RESID 38 (E): H 8.063 8.063 7.668 0.395 RESID 39 (V): N 119.047 119.047 119.746 -0.699 RESID 39 (V): HA 2.599 2.599 2.766 -0.167 RESID 39 (V): C 176.807 176.807 178.029 -1.222 RESID 39 (V): CA 65.222 65.222 65.431 -0.209 RESID 39 (V): CB 31.078 31.078 30.981 0.097 RESID 39 (V): H 6.844 6.844 7.176 -0.332 RESID 40 (L): N 118.385 118.385 121.159 -2.774 RESID 40 (L): HA 3.929 3.929 3.884 0.045 RESID 40 (L): C 179.584 179.584 178.197 1.387 RESID 40 (L): CA 57.943 57.943 57.949 -0.006 RESID 40 (L): CB 40.932 40.932 40.152 0.780 RESID 40 (L): H 7.715 7.715 7.940 -0.225 RESID 41 (A): N 120.091 120.091 119.995 0.096 RESID 41 (A): HA 4.158 4.158 3.926 0.232 RESID 41 (A): C 180.562 180.562 179.095 1.467 RESID 41 (A): CA 54.717 54.717 54.902 -0.185 RESID 41 (A): CB 17.853 17.853 17.944 -0.091 RESID 41 (A): H 7.671 7.671 7.702 -0.031 RESID 42 (A): N 122.650 122.650 120.207 2.443 RESID 42 (A): HA 4.221 4.221 4.253 -0.032 RESID 42 (A): C 180.166 180.166 179.599 0.567 RESID 42 (A): CA 54.974 54.974 53.981 0.993 RESID 42 (A): CB 19.488 19.488 18.344 1.144 RESID 42 (A): H 7.573 7.573 7.140 0.433 RESID 43 (L): N 119.321 119.321 120.622 -1.301 RESID 43 (L): HA 5.260 5.260 4.529 0.731 RESID 43 (L): C 177.389 177.389 179.363 -1.974 RESID 43 (L): CA 55.446 55.446 57.937 -2.491 RESID 43 (L): CB 42.879 42.879 42.176 0.703 RESID 43 (L): H 8.289 8.289 8.291 -0.002 RESID 44 (A): N 118.995 118.995 119.249 -0.254 RESID 44 (A): HA 4.232 4.232 4.140 0.092 RESID 44 (A): C 178.738 178.738 178.759 -0.021 RESID 44 (A): CA 54.353 54.353 54.411 -0.058 RESID 44 (A): CB 18.674 18.674 18.721 -0.047 RESID 44 (A): H 7.307 7.307 7.907 -0.600 RESID 45 (S): N 108.530 108.530 111.968 -3.438 RESID 45 (S): HA 4.761 4.761 4.466 0.295 RESID 45 (S): C 173.344 173.344 175.109 -1.765 RESID 45 (S): CA 58.682 58.682 60.157 -1.475 RESID 45 (S): CB 65.446 65.446 63.980 1.466 RESID 45 (S): H 7.772 7.772 8.024 -0.252 RESID 46 (K): N 122.965 122.965 117.990 4.975 RESID 46 (K): HA 4.608 4.608 4.575 0.033 RESID 46 (K): C 172.815 172.815 174.156 -1.341 RESID 46 (K): CA 55.601 55.601 55.937 -0.336 RESID 46 (K): CB 36.399 36.399 35.569 0.830 RESID 46 (K): H 8.096 8.096 8.504 -0.408 RESID 47 (T): N 111.524 111.524 115.121 -3.597 RESID 47 (T): HA 4.307 4.307 4.492 -0.185 RESID 47 (T): CA 57.896 57.896 58.251 -0.355 RESID 47 (T): CB 70.570 70.570 69.015 1.555 RESID 47 (T): H 7.708 7.708 8.201 -0.493 RESID 48 (P): HA 3.944 3.944 4.067 -0.123 RESID 48 (P): C 173.079 173.079 175.902 -2.823 RESID 48 (P): CA 60.922 60.922 62.222 -1.300 RESID 48 (P): CB 30.353 30.353 32.248 -1.895 RESID 49 (D): N 115.001 115.001 117.813 -2.812 RESID 49 (D): HA 4.460 4.460 4.611 -0.151 RESID 49 (D): C 175.591 175.591 175.085 0.506 RESID 49 (D): CA 56.504 56.504 54.602 1.902 RESID 49 (D): CB 42.625 42.625 42.331 0.294 RESID 49 (D): H 8.535 8.535 8.287 0.248 RESID 50 (V): N 111.832 111.832 114.183 -2.351 RESID 50 (V): HA 4.316 4.316 4.148 0.168 RESID 50 (V): C 171.572 171.572 172.886 -1.314 RESID 50 (V): CA 60.398 60.398 61.273 -0.875 RESID 50 (V): CB 34.650 34.650 33.595 1.055 RESID 50 (V): H 7.194 7.194 7.276 -0.082 RESID 51 (L): N 127.785 127.785 127.169 0.616 RESID 51 (L): HA 5.376 5.376 5.476 -0.100 RESID 51 (L): C 173.264 173.264 174.332 -1.068 RESID 51 (L): CA 53.137 53.137 53.427 -0.290 RESID 51 (L): CB 46.680 46.680 46.545 0.135 RESID 51 (L): H 8.049 8.049 8.407 -0.358 RESID 52 (L): N 128.943 128.943 124.421 4.522 RESID 52 (L): HA 5.312 5.312 5.396 -0.084 RESID 52 (L): C 174.692 174.692 176.120 -1.428 RESID 52 (L): CA 54.313 54.313 53.683 0.630 RESID 52 (L): CB 43.961 43.961 43.442 0.519 RESID 52 (L): H 9.278 9.278 8.186 1.092 RESID 53 (S): N 116.717 116.717 117.691 -0.974 RESID 53 (S): HA 5.395 5.395 4.856 0.538 RESID 53 (S): C 173.608 173.608 173.572 0.036 RESID 53 (S): CA 56.226 56.226 56.635 -0.409 RESID 53 (S): CB 65.753 65.753 65.977 -0.224 RESID 53 (S): H 9.256 9.256 8.124 1.132 RESID 54 (D): N 127.909 127.909 120.912 6.997 RESID 54 (D): HA 5.622 5.622 5.604 0.018 RESID 54 (D): C 175.723 175.723 176.274 -0.551 RESID 54 (D): CA 53.268 53.268 52.502 0.766 RESID 54 (D): CB 44.386 44.386 44.877 -0.491 RESID 54 (D): H 8.219 8.219 8.534 -0.315 RESID 55 (I): N 117.015 117.015 119.593 -2.578 RESID 55 (I): HA 4.116 4.116 4.347 -0.231 RESID 55 (I): C 176.913 176.913 177.175 -0.262 RESID 55 (I): CA 65.290 65.290 61.488 3.802 RESID 55 (I): CB 38.487 38.487 38.475 0.012 RESID 55 (I): H 7.812 7.812 7.864 -0.052 RESID 56 (R): N 117.365 117.365 122.006 -4.641 RESID 56 (R): HA 4.379 4.379 4.245 0.134 RESID 56 (R): C 172.788 172.788 175.375 -2.587 RESID 56 (R): CA 57.034 57.034 55.681 1.353 RESID 56 (R): CB 27.600 27.600 27.979 -0.379 RESID 56 (R): H 8.991 8.991 7.547 1.444 RESID 57 (M): N 129.539 129.539 121.132 8.407 RESID 57 (M): HA 4.767 4.767 4.805 -0.038 RESID 57 (M): CA 53.641 53.641 52.865 0.776 RESID 57 (M): CB 36.484 36.484 34.396 2.088 RESID 57 (M): H 7.501 7.501 8.190 -0.689 RESID 58 (P): HA 4.379 4.379 4.419 -0.040 RESID 58 (P): C 177.495 177.495 177.527 -0.032 RESID 58 (P): CA 63.104 63.104 63.865 -0.762 RESID 58 (P): CB 31.922 31.922 32.274 -0.352 RESID 59 (G): N 112.312 112.312 108.073 4.239 RESID 59 (G): C 173.793 173.793 174.923 -1.130 RESID 59 (G): CA 46.430 46.430 47.037 -0.607 RESID 59 (G): H 8.656 8.656 8.099 0.557 RESID 60 (M): N 124.343 124.343 115.157 9.186 RESID 60 (M): HA 4.344 4.344 4.685 -0.341 RESID 60 (M): C 174.190 174.190 174.850 -0.660 RESID 60 (M): CA 55.871 55.871 55.307 0.564 RESID 60 (M): CB 34.955 34.955 34.080 0.875 RESID 60 (M): H 7.778 7.778 8.005 -0.227 RESID 61 (D): N 124.993 124.993 118.655 6.338 RESID 61 (D): HA 4.870 4.870 5.082 -0.212 RESID 61 (D): C 176.966 176.966 176.395 0.571 RESID 61 (D): CA 53.490 53.490 54.130 -0.640 RESID 61 (D): CB 42.347 42.347 42.362 -0.015 RESID 61 (D): H 8.378 8.378 7.919 0.459 RESID 62 (G): N 105.163 105.163 107.849 -2.686 RESID 62 (G): C 175.935 175.935 175.888 0.047 RESID 62 (G): CA 46.755 46.755 45.630 1.125 RESID 62 (G): H 10.153 10.153 8.640 1.512 RESID 63 (L): N 120.509 120.509 120.184 0.325 RESID 63 (L): HA 4.293 4.293 4.144 0.149 RESID 63 (L): C 179.293 179.293 178.135 1.158 RESID 63 (L): CA 57.148 57.148 56.325 0.823 RESID 63 (L): CB 40.053 40.053 41.672 -1.619 RESID 63 (L): H 8.119 8.119 7.893 0.226 RESID 64 (A): N 126.234 126.234 121.814 4.420 RESID 64 (A): HA 4.112 4.112 4.121 -0.009 RESID 64 (A): C 181.223 181.223 178.410 2.813 RESID 64 (A): CA 54.802 54.802 54.423 0.379 RESID 64 (A): CB 18.133 18.133 18.436 -0.304 RESID 64 (A): H 8.303 8.303 7.935 0.368 RESID 65 (L): N 120.067 120.067 118.437 1.630 RESID 65 (L): HA 4.044 4.044 4.272 -0.228 RESID 65 (L): C 177.548 177.548 178.257 -0.709 RESID 65 (L): CA 58.197 58.197 56.795 1.402 RESID 65 (L): CB 41.727 41.727 42.789 -1.062 RESID 65 (L): H 8.398 8.398 7.859 0.539 RESID 66 (L): N 120.890 120.890 119.464 1.426 RESID 66 (L): HA 3.848 3.848 4.091 -0.243 RESID 66 (L): C 177.230 177.230 178.079 -0.849 RESID 66 (L): CA 58.736 58.736 57.442 1.294 RESID 66 (L): CB 41.803 41.803 41.867 -0.063 RESID 66 (L): H 8.203 8.203 7.757 0.446 RESID 67 (K): N 116.919 116.919 118.097 -1.178 RESID 67 (K): HA 4.004 4.004 3.997 0.007 RESID 67 (K): C 179.452 179.452 178.698 0.754 RESID 67 (K): CA 59.733 59.733 58.820 0.913 RESID 67 (K): CB 32.415 32.415 32.088 0.327 RESID 67 (K): H 7.667 7.667 7.681 -0.014 RESID 68 (Q): N 116.851 116.851 118.917 -2.066 RESID 68 (Q): HA 4.046 4.046 4.095 -0.049 RESID 68 (Q): C 179.319 179.319 178.236 1.083 RESID 68 (Q): CA 58.820 58.820 58.792 0.028 RESID 68 (Q): CB 28.660 28.660 29.379 -0.719 RESID 68 (Q): H 7.677 7.677 7.442 0.235 RESID 69 (I): N 120.670 120.670 115.778 4.892 RESID 69 (I): HA 3.564 3.564 3.981 -0.417 RESID 69 (I): C 177.786 177.786 178.296 -0.510 RESID 69 (I): CA 65.381 65.381 64.251 1.130 RESID 69 (I): CB 37.186 37.186 37.497 -0.311 RESID 69 (I): H 8.918 8.918 7.514 1.404 RESID 70 (K): N 118.002 118.002 118.570 -0.568 RESID 70 (K): HA 3.936 3.936 4.208 -0.272 RESID 70 (K): C 177.944 177.944 177.939 0.005 RESID 70 (K): CA 57.351 57.351 58.202 -0.851 RESID 70 (K): CB 31.440 31.440 32.576 -1.136 RESID 70 (K): H 8.592 8.592 7.589 1.003 RESID 71 (Q): N 114.891 114.891 115.978 -1.087 RESID 71 (Q): HA 4.063 4.063 4.217 -0.154 RESID 71 (Q): C 177.019 177.019 177.218 -0.199 RESID 71 (Q): CA 58.007 58.007 57.043 0.964 RESID 71 (Q): CB 29.168 29.168 29.543 -0.375 RESID 71 (Q): H 7.266 7.266 7.465 -0.199 RESID 72 (R): N 116.364 116.364 119.533 -3.169 RESID 72 (R): HA 4.130 4.130 4.156 -0.026 RESID 72 (R): C 175.803 175.803 175.850 -0.047 RESID 72 (R): CA 57.174 57.174 57.553 -0.379 RESID 72 (R): CB 32.638 32.638 31.730 0.908 RESID 72 (R): H 7.254 7.254 8.435 -1.181 RESID 73 (H): N 116.981 116.981 113.428 3.553 RESID 73 (H): HA 4.994 4.994 4.977 0.017 RESID 73 (H): CA 53.252 53.252 53.108 0.144 RESID 73 (H): CB 31.026 31.026 30.392 0.634 RESID 73 (H): H 8.828 8.828 7.380 1.448 RESID 74 (P): HA 4.435 4.435 4.519 -0.084 RESID 74 (P): C 178.156 178.156 177.756 0.400 RESID 74 (P): CA 65.284 65.284 64.435 0.849 RESID 74 (P): CB 32.130 32.130 31.875 0.255 RESID 75 (M): N 114.676 114.676 117.541 -2.865 RESID 75 (M): HA 4.587 4.587 4.422 0.165 RESID 75 (M): C 176.067 176.067 175.865 0.202 RESID 75 (M): CA 54.304 54.304 56.526 -2.222 RESID 75 (M): CB 31.623 31.623 32.772 -1.149 RESID 75 (M): H 8.648 8.648 8.050 0.598 RESID 76 (L): N 125.720 125.720 117.255 8.465 RESID 76 (L): HA 4.293 4.293 4.550 -0.257 RESID 76 (L): CA 53.472 53.472 52.013 1.459 RESID 76 (L): CB 43.540 43.540 41.815 1.725 RESID 76 (L): H 7.342 7.342 7.434 -0.092 RESID 77 (P): HA 4.440 4.440 4.489 -0.049 RESID 77 (P): C 175.062 175.062 175.571 -0.509 RESID 77 (P): CA 62.841 62.841 62.675 0.166 RESID 77 (P): CB 31.903 31.903 32.477 -0.574 RESID 78 (V): N 123.116 123.116 119.179 3.937 RESID 78 (V): HA 5.093 5.093 4.296 0.797 RESID 78 (V): C 175.776 175.776 174.488 1.288 RESID 78 (V): CA 60.083 60.083 62.049 -1.966 RESID 78 (V): CB 34.245 34.245 35.108 -0.863 RESID 78 (V): H 8.369 8.369 8.480 -0.111 RESID 79 (I): N 129.166 129.166 126.022 3.144 RESID 79 (I): HA 4.499 4.499 4.513 -0.014 RESID 79 (I): C 174.295 174.295 175.191 -0.896 RESID 79 (I): CA 60.030 60.030 60.342 -0.312 RESID 79 (I): CB 40.222 40.222 40.003 0.219 RESID 79 (I): H 9.436 9.436 7.872 1.564 RESID 80 (I): N 128.234 128.234 126.645 1.589 RESID 80 (I): HA 5.253 5.253 4.313 0.940 RESID 80 (I): C 173.449 173.449 174.479 -1.030 RESID 80 (I): CA 56.265 56.265 60.081 -3.816 RESID 80 (I): CB 38.176 38.176 37.754 0.422 RESID 80 (I): H 7.920 7.920 8.087 -0.167 RESID 81 (M): N 124.079 124.079 127.922 -3.843 RESID 81 (M): HA 5.489 5.489 4.671 0.818 RESID 81 (M): C 173.820 173.820 173.760 0.060 RESID 81 (M): CA 52.889 52.889 55.034 -2.145 RESID 81 (M): CB 36.663 36.663 35.090 1.573 RESID 81 (M): H 9.028 9.028 8.179 0.849 RESID 82 (T): N 108.434 108.434 119.096 -10.662 RESID 82 (T): HA 5.134 5.134 4.821 0.313 RESID 82 (T): C 172.550 172.550 172.338 0.212 RESID 82 (T): CA 60.642 60.642 60.983 -0.341 RESID 82 (T): CB 68.843 68.843 70.699 -1.856 RESID 82 (T): H 7.098 7.098 8.121 -1.023 RESID 83 (A): N 128.991 128.991 123.535 5.456 RESID 83 (A): HA 4.678 4.678 4.734 -0.056 RESID 83 (A): C 177.812 177.812 177.193 0.619 RESID 83 (A): CA 52.457 52.457 49.962 2.495 RESID 83 (A): CB 19.396 19.396 20.687 -1.291 RESID 83 (A): H 8.590 8.590 8.318 0.272 RESID 84 (H): N 121.904 121.904 114.775 7.129 RESID 84 (H): HA 4.576 4.576 4.250 0.326 RESID 84 (H): C 175.512 175.512 175.822 -0.310 RESID 84 (H): CA 56.674 56.674 57.682 -1.008 RESID 84 (H): CB 29.589 29.589 29.377 0.212 RESID 84 (H): H 8.865 8.865 8.097 0.768 RESID 85 (S): N 114.679 114.679 116.694 -2.015 RESID 85 (S): HA 4.303 4.303 4.348 -0.045 RESID 85 (S): C 174.560 174.560 174.581 -0.021 RESID 85 (S): CA 58.970 58.970 59.597 -0.627 RESID 85 (S): CB 62.829 62.829 63.101 -0.272 RESID 85 (S): H 8.016 8.016 7.811 0.205 RESID 86 (D): N 122.325 122.325 123.425 -1.100 RESID 86 (D): HA 4.761 4.761 4.339 0.422 RESID 86 (D): C 176.094 176.094 176.969 -0.875 RESID 86 (D): CA 53.627 53.627 55.908 -2.281 RESID 86 (D): CB 40.942 40.942 40.539 0.403 RESID 86 (D): H 8.054 8.054 8.881 -0.827 RESID 87 (L): N 122.041 122.041 119.688 2.353 RESID 87 (L): HA 4.069 4.069 3.996 0.073 RESID 87 (L): C 177.892 177.892 177.485 0.407 RESID 87 (L): CA 57.182 57.182 57.394 -0.212 RESID 87 (L): CB 42.015 42.015 41.947 0.068 RESID 87 (L): H 8.005 8.005 7.884 0.121 RESID 88 (D): N 118.050 118.050 120.421 -2.371 RESID 88 (D): HA 4.370 4.370 4.236 0.134 RESID 88 (D): C 178.103 178.103 177.544 0.559 RESID 88 (D): CA 56.342 56.342 58.237 -1.895 RESID 88 (D): CB 40.280 40.280 39.963 0.317 RESID 88 (D): H 8.243 8.243 8.583 -0.340 RESID 89 (A): N 122.780 122.780 121.182 1.598 RESID 89 (A): HA 4.038 4.038 4.230 -0.192 RESID 89 (A): C 178.526 178.526 178.654 -0.128 RESID 89 (A): CA 54.655 54.655 53.962 0.692 RESID 89 (A): CB 18.809 18.809 18.519 0.290 RESID 89 (A): H 7.890 7.890 7.767 0.123 RESID 90 (A): N 120.040 120.040 120.675 -0.635 RESID 90 (A): HA 3.254 3.254 3.719 -0.465 RESID 90 (A): C 178.976 178.976 179.432 -0.456 RESID 90 (A): CA 55.050 55.050 54.684 0.367 RESID 90 (A): CB 17.725 17.725 17.977 -0.252 RESID 90 (A): H 7.513 7.513 7.835 -0.322 RESID 91 (V): N 116.635 116.635 117.850 -1.215 RESID 91 (V): HA 3.637 3.637 3.936 -0.299 RESID 91 (V): C 178.632 178.632 177.656 0.976 RESID 91 (V): CA 65.971 65.971 65.261 0.710 RESID 91 (V): CB 31.623 31.623 31.744 -0.121 RESID 91 (V): H 7.877 7.877 7.280 0.597 RESID 92 (S): N 115.439 115.439 116.844 -1.405 RESID 92 (S): HA 4.215 4.215 3.986 0.229 RESID 92 (S): C 175.961 175.961 176.682 -0.721 RESID 92 (S): CA 61.401 61.401 61.581 -0.180 RESID 92 (S): CB 62.966 62.966 62.849 0.117 RESID 92 (S): H 7.912 7.912 7.504 0.408 RESID 93 (A): N 122.647 122.647 123.838 -1.191 RESID 93 (A): HA 3.786 3.786 3.975 -0.189 RESID 93 (A): C 179.293 179.293 179.556 -0.263 RESID 93 (A): CA 55.172 55.172 54.846 0.326 RESID 93 (A): CB 17.161 17.161 17.862 -0.701 RESID 93 (A): H 8.199 8.199 8.322 -0.123 RESID 94 (Y): N 117.796 117.796 118.549 -0.753 RESID 94 (Y): HA 4.283 4.283 4.131 0.152 RESID 94 (Y): C 179.954 179.954 178.449 1.505 RESID 94 (Y): CA 61.216 61.216 60.833 0.383 RESID 94 (Y): CB 37.716 37.716 37.827 -0.111 RESID 94 (Y): H 8.065 8.065 7.445 0.620 RESID 95 (Q): N 120.057 120.057 116.063 3.994 RESID 95 (Q): HA 4.005 4.005 4.098 -0.093 RESID 95 (Q): C 177.680 177.680 178.275 -0.595 RESID 95 (Q): CA 58.471 58.471 57.987 0.484 RESID 95 (Q): CB 28.334 28.334 28.393 -0.059 RESID 95 (Q): H 8.513 8.513 7.596 0.917 RESID 96 (Q): N 115.323 115.323 117.263 -1.940 RESID 96 (Q): HA 4.321 4.321 4.330 -0.009 RESID 96 (Q): C 175.538 175.538 175.920 -0.382 RESID 96 (Q): CA 55.379 55.379 56.408 -1.029 RESID 96 (Q): CB 28.915 28.915 30.054 -1.139 RESID 96 (Q): H 7.774 7.774 7.995 -0.221 RESID 97 (G): N 104.173 104.173 104.870 -0.697 RESID 97 (G): C 175.168 175.168 173.432 1.736 RESID 97 (G): CA 45.491 45.491 44.428 1.063 RESID 97 (G): H 7.576 7.576 7.520 0.056 RESID 98 (A): N 123.484 123.484 121.393 2.091 RESID 98 (A): HA 4.266 4.266 4.529 -0.263 RESID 98 (A): C 176.067 176.067 176.635 -0.568 RESID 98 (A): CA 53.008 53.008 52.062 0.946 RESID 98 (A): CB 18.556 18.556 19.940 -1.384 RESID 98 (A): H 8.358 8.358 7.718 0.640 RESID 99 (F): N 123.551 123.551 120.751 2.800 RESID 99 (F): HA 4.259 4.259 4.710 -0.451 RESID 99 (F): C 175.432 175.432 175.578 -0.146 RESID 99 (F): CA 60.274 60.274 59.978 0.295 RESID 99 (F): CB 40.375 40.375 40.921 -0.546 RESID 99 (F): H 9.477 9.477 8.402 1.075 RESID 100 (D): N 110.678 110.678 114.619 -3.941 RESID 100 (D): HA 4.547 4.547 5.014 -0.467 RESID 100 (D): C 173.053 173.053 173.812 -0.759 RESID 100 (D): CA 52.527 52.527 54.153 -1.626 RESID 100 (D): CB 44.789 44.789 44.448 0.341 RESID 100 (D): H 7.683 7.683 7.944 -0.261 RESID 101 (Y): N 122.174 122.174 121.438 0.736 RESID 101 (Y): HA 5.425 5.425 5.191 0.234 RESID 101 (Y): C 172.550 172.550 174.512 -1.962 RESID 101 (Y): CA 55.865 55.865 56.342 -0.477 RESID 101 (Y): CB 41.760 41.760 39.617 2.143 RESID 101 (Y): H 9.874 9.874 8.577 1.297 RESID 102 (L): N 129.337 129.337 129.666 -0.329 RESID 102 (L): HA 4.677 4.677 4.705 -0.028 RESID 102 (L): CA 50.418 50.418 50.605 -0.187 RESID 102 (L): CB 45.066 45.066 43.660 1.406 RESID 102 (L): H 8.974 8.974 7.922 1.052 RESID 103 (P): HA 4.552 4.552 4.327 0.225 RESID 103 (P): C 176.067 176.067 175.522 0.545 RESID 103 (P): CA 61.951 61.951 62.188 -0.237 RESID 103 (P): CB 31.829 31.829 32.227 -0.398 RESID 104 (K): N 118.403 118.403 120.260 -1.857 RESID 104 (K): HA 4.459 4.459 4.988 -0.529 RESID 104 (K): CA 53.204 53.204 53.572 -0.368 RESID 104 (K): CB 34.500 34.500 31.716 2.784 RESID 104 (K): H 8.013 8.013 8.122 -0.109 RESID 105 (P): HA 4.258 4.258 4.507 -0.249 RESID 105 (P): C 174.930 174.930 175.994 -1.064 RESID 105 (P): CA 62.213 62.213 63.106 -0.893 RESID 105 (P): CB 34.151 34.151 31.926 2.225 RESID 106 (F): N 116.796 116.796 120.269 -3.473 RESID 106 (F): HA 5.169 5.169 4.757 0.412 RESID 106 (F): C 175.194 175.194 174.550 0.644 RESID 106 (F): CA 53.244 53.244 55.131 -1.887 RESID 106 (F): CB 40.477 40.477 41.046 -0.569 RESID 106 (F): H 7.399 7.399 7.531 -0.132 RESID 107 (D): N 122.212 122.212 122.953 -0.741 RESID 107 (D): HA 4.823 4.823 4.847 -0.024 RESID 107 (D): C 177.812 177.812 177.285 0.527 RESID 107 (D): CA 53.392 53.392 53.727 -0.335 RESID 107 (D): CB 42.455 42.455 41.479 0.976 RESID 107 (D): H 9.047 9.047 8.714 0.333 RESID 108 (I): N 127.963 127.963 122.449 5.514 RESID 108 (I): HA 3.949 3.949 3.975 -0.026 RESID 108 (I): C 176.226 176.226 177.019 -0.793 RESID 108 (I): CA 63.105 63.105 64.086 -0.981 RESID 108 (I): CB 37.665 37.665 37.336 0.330 RESID 108 (I): H 8.898 8.898 8.457 0.441 RESID 109 (D): N 119.804 119.804 121.153 -1.349 RESID 109 (D): HA 4.393 4.393 4.307 0.086 RESID 109 (D): C 179.848 179.848 178.631 1.217 RESID 109 (D): CA 57.483 57.483 58.365 -0.882 RESID 109 (D): CB 39.986 39.986 40.473 -0.487 RESID 109 (D): H 8.098 8.098 8.513 -0.415 RESID 110 (E): N 121.667 121.667 118.926 2.741 RESID 110 (E): HA 4.085 4.085 4.299 -0.214 RESID 110 (E): C 178.976 178.976 178.027 0.949 RESID 110 (E): CA 58.790 58.790 58.198 0.592 RESID 110 (E): CB 29.330 29.330 29.942 -0.612 RESID 110 (E): H 8.059 8.059 8.168 -0.109 RESID 111 (A): N 122.208 122.208 123.462 -1.254 RESID 111 (A): HA 3.758 3.758 4.166 -0.408 RESID 111 (A): C 178.605 178.605 179.474 -0.869 RESID 111 (A): CA 55.320 55.320 55.227 0.092 RESID 111 (A): CB 18.174 18.174 18.555 -0.381 RESID 111 (A): H 7.903 7.903 7.524 0.379 RESID 112 (V): N 116.429 116.429 118.142 -1.713 RESID 112 (V): HA 3.194 3.194 3.636 -0.442 RESID 112 (V): C 177.230 177.230 178.059 -0.829 RESID 112 (V): CA 67.154 67.154 67.036 0.118 RESID 112 (V): CB 31.538 31.538 31.089 0.449 RESID 112 (V): H 8.032 8.032 8.731 -0.699 RESID 113 (A): N 120.198 120.198 119.605 0.593 RESID 113 (A): HA 4.159 4.159 4.238 -0.079 RESID 113 (A): C 180.589 180.589 179.202 1.387 RESID 113 (A): CA 54.902 54.902 53.929 0.973 RESID 113 (A): CB 17.980 17.980 18.789 -0.809 RESID 113 (A): H 7.723 7.723 7.735 -0.012 RESID 114 (L): N 120.742 120.742 120.584 0.158 RESID 114 (L): HA 4.102 4.102 4.135 -0.033 RESID 114 (L): C 178.605 178.605 178.310 0.295 RESID 114 (L): CA 58.181 58.181 57.332 0.849 RESID 114 (L): CB 42.032 42.032 42.139 -0.106 RESID 114 (L): H 7.928 7.928 7.420 0.508 RESID 115 (V): N 119.478 119.478 118.250 1.228 RESID 115 (V): HA 3.250 3.250 3.423 -0.173 RESID 115 (V): C 177.548 177.548 177.616 -0.068 RESID 115 (V): CA 67.168 67.168 67.356 -0.188 RESID 115 (V): CB 30.760 30.760 31.721 -0.961 RESID 115 (V): H 7.846 7.846 8.400 -0.554 RESID 116 (E): N 117.570 117.570 116.983 0.587 RESID 116 (E): HA 3.809 3.809 4.112 -0.303 RESID 116 (E): C 179.557 179.557 178.143 1.414 RESID 116 (E): CA 59.974 59.974 58.191 1.783 RESID 116 (E): CB 29.084 29.084 28.914 0.170 RESID 116 (E): H 8.462 8.462 7.839 0.623 RESID 117 (R): N 120.263 120.263 120.364 -0.101 RESID 117 (R): HA 4.109 4.109 4.011 0.098 RESID 117 (R): C 178.500 178.500 178.276 0.224 RESID 117 (R): CA 59.411 59.411 59.560 -0.149 RESID 117 (R): CB 30.414 30.414 30.211 0.203 RESID 117 (R): H 8.090 8.090 7.688 0.402 RESID 118 (A): N 122.157 122.157 119.426 2.731 RESID 118 (A): HA 3.467 3.467 4.394 -0.927 RESID 118 (A): C 178.632 178.632 179.963 -1.331 RESID 118 (A): CA 54.739 54.739 54.389 0.350 RESID 118 (A): CB 18.280 18.280 18.375 -0.095 RESID 118 (A): H 8.005 8.005 7.198 0.807 RESID 119 (I): N 115.429 115.429 119.015 -3.586 RESID 119 (I): HA 3.706 3.706 3.873 -0.167 RESID 119 (I): C 177.442 177.442 177.197 0.245 RESID 119 (I): CA 63.910 63.910 64.404 -0.494 RESID 119 (I): CB 37.939 37.939 37.585 0.354 RESID 119 (I): H 7.788 7.788 7.479 0.309 RESID 120 (S): N 114.902 114.902 114.793 0.109 RESID 120 (S): HA 4.285 4.285 4.168 0.117 RESID 120 (S): C 175.142 175.142 176.544 -1.402 RESID 120 (S): CA 59.871 59.871 61.460 -1.589 RESID 120 (S): CB 63.522 63.522 63.279 0.243 RESID 120 (S): H 7.881 7.881 8.367 -0.486 RESID 121 (H): N 119.927 119.927 122.933 -3.006 RESID 121 (H): HA 4.439 4.439 4.409 0.030 RESID 121 (H): C 174.957 174.957 175.687 -0.730 RESID 121 (H): CA 57.362 57.362 57.939 -0.577 RESID 121 (H): CB 29.496 29.496 30.322 -0.826 RESID 121 (H): H 7.960 7.960 7.968 -0.008 RESID 122 (Y): N 118.745 118.745 118.769 -0.024 RESID 122 (Y): HA 4.455 4.455 4.555 -0.100 RESID 122 (Y): C 175.353 175.353 174.721 0.632 RESID 122 (Y): CA 58.528 58.528 56.840 1.688 RESID 122 (Y): CB 38.726 38.726 36.648 2.078 RESID 122 (Y): H 7.776 7.776 7.465 0.311 RESID 123 (Q): N 121.424 121.424 119.523 1.901 RESID 123 (Q): HA 4.294 4.294 4.133 0.161 RESID 123 (Q): C 174.560 174.560 175.656 -1.096 RESID 123 (Q): CA 55.658 55.658 56.199 -0.541 RESID 123 (Q): CB 29.877 29.877 29.370 0.507 RESID 123 (Q): H 7.904 7.904 7.769 0.135 N HA C CA CB H RESID 3 (R): -1.246 -0.165 1.294 -0.193 -0.382 -0.097 RESID 4 (G): -0.921 ----- -1.776 1.024 ----- -0.353 RESID 5 (I): 1.906 0.791 0.762 -1.727 1.331 1.307 RESID 6 (V): 1.525 0.490 -0.524 -1.821 1.912 1.075 RESID 7 (W): -1.559 1.066 -0.169 -1.371 2.424 0.464 RESID 8 (V): -2.939 0.670 -0.496 -0.646 2.610 -0.080 RESID 9 (V): -1.938 0.700 -1.097 -2.337 0.711 1.254 RESID 10 (D): -1.901 -0.256 0.933 1.430 0.152 -0.405 RESID 11 (D): 2.140 -0.246 0.282 1.860 -1.079 0.490 RESID 12 (D): 3.199 0.032 0.578 -1.409 -2.730 2.700 RESID 13 (S): 3.034 -0.606 0.211 0.397 -0.742 0.290 RESID 14 (S): 0.203 -0.037 0.434 0.105 -0.562 0.757 RESID 15 (I): 3.479 0.223 -0.268 -2.634 -0.535 -0.687 RESID 16 (R): -2.310 -0.425 -1.240 2.337 0.211 -0.126 RESID 17 (W): -5.874 0.096 0.718 -1.125 -0.109 -0.345 RESID 18 (V): -0.378 0.950 1.412 0.440 1.483 -0.181 RESID 19 (L): -0.771 0.196 -0.831 0.326 0.203 0.690 RESID 20 (E): 0.214 0.173 -0.369 0.812 -0.476 0.439 RESID 21 (R): -1.128 -0.025 1.975 -0.002 0.528 -0.565 RESID 22 (A): 0.393 -0.058 0.935 0.521 0.337 0.393 RESID 23 (L): -1.864 0.091 -0.364 -0.228 -1.528 0.167 RESID 24 (A): 2.089 0.598 3.640 0.269 -0.491 -0.124 RESID 25 (G): 0.766 ----- -0.956 1.167 ----- 0.133 RESID 26 (A): -0.485 0.249 ----- -1.060 -0.927 -0.640 RESID 27 (G): 0.737 ----- -0.362 0.543 ----- -0.388 RESID 28 (L): -1.004 0.329 -1.194 -0.642 0.343 0.070 RESID 29 (T): -0.229 0.141 -0.450 -1.579 0.155 0.139 RESID 30 (C): 0.541 1.230 0.024 -0.943 0.975 0.399 RESID 31 (T): 1.244 -0.130 0.015 -0.004 -0.738 -0.026 RESID 32 (T): 2.160 0.667 0.400 -0.447 -0.204 0.396 RESID 33 (F): -0.933 0.131 -0.604 -2.322 3.412 0.401 RESID 34 (E): 2.373 -0.134 1.021 -0.401 0.115 0.434 RESID 35 (N): -7.398 -0.113 -1.352 0.172 0.455 -0.626 RESID 36 (G): -4.208 ----- -1.212 0.034 ----- 0.374 RESID 37 (N): 1.011 0.044 1.384 0.447 -0.729 0.013 RESID 38 (E): -0.775 0.179 0.519 -0.158 1.255 0.395 RESID 39 (V): -0.699 -0.167 -1.222 -0.209 0.097 -0.332 RESID 40 (L): -2.774 0.045 1.387 -0.006 0.780 -0.225 RESID 41 (A): 0.096 0.232 1.467 -0.185 -0.091 -0.031 RESID 42 (A): 2.443 -0.032 0.567 0.993 1.144 0.433 RESID 43 (L): -1.301 0.731 -1.974 -2.491 0.703 -0.002 RESID 44 (A): -0.254 0.092 -0.021 -0.058 -0.047 -0.600 RESID 45 (S): -3.438 0.295 -1.765 -1.475 1.466 -0.252 RESID 46 (K): 4.975 0.033 -1.341 -0.336 0.830 -0.408 RESID 47 (T): -3.597 -0.185 ----- -0.355 1.555 -0.493 RESID 48 (P): ----- -0.123 -2.823 -1.300 -1.895 ----- RESID 49 (D): -2.812 -0.151 0.506 1.902 0.294 0.248 RESID 50 (V): -2.351 0.168 -1.314 -0.875 1.055 -0.082 RESID 51 (L): 0.616 -0.100 -1.068 -0.290 0.135 -0.358 RESID 52 (L): 4.522 -0.084 -1.428 0.630 0.519 1.092 RESID 53 (S): -0.974 0.538 0.036 -0.409 -0.224 1.132 RESID 54 (D): 6.997 0.018 -0.551 0.766 -0.491 -0.315 RESID 55 (I): -2.578 -0.231 -0.262 3.802 0.012 -0.052 RESID 56 (R): -4.641 0.134 -2.587 1.353 -0.379 1.444 RESID 57 (M): 8.407 -0.038 ----- 0.776 2.088 -0.689 RESID 58 (P): ----- -0.040 -0.032 -0.762 -0.352 ----- RESID 59 (G): 4.239 ----- -1.130 -0.607 ----- 0.557 RESID 60 (M): 9.186 -0.341 -0.660 0.564 0.875 -0.227 RESID 61 (D): 6.338 -0.212 0.571 -0.640 -0.015 0.459 RESID 62 (G): -2.686 ----- 0.047 1.125 ----- 1.512 RESID 63 (L): 0.325 0.149 1.158 0.823 -1.619 0.226 RESID 64 (A): 4.420 -0.009 2.813 0.379 -0.304 0.368 RESID 65 (L): 1.630 -0.228 -0.709 1.402 -1.062 0.539 RESID 66 (L): 1.426 -0.243 -0.849 1.294 -0.063 0.446 RESID 67 (K): -1.178 0.007 0.754 0.913 0.327 -0.014 RESID 68 (Q): -2.066 -0.049 1.083 0.028 -0.719 0.235 RESID 69 (I): 4.892 -0.417 -0.510 1.130 -0.311 1.404 RESID 70 (K): -0.568 -0.272 0.005 -0.851 -1.136 1.003 RESID 71 (Q): -1.087 -0.154 -0.199 0.964 -0.375 -0.199 RESID 72 (R): -3.169 -0.026 -0.047 -0.379 0.908 -1.181 RESID 73 (H): 3.553 0.017 ----- 0.144 0.634 1.448 RESID 74 (P): ----- -0.084 0.400 0.849 0.255 ----- RESID 75 (M): -2.865 0.165 0.202 -2.222 -1.149 0.598 RESID 76 (L): 8.465 -0.257 ----- 1.459 1.725 -0.092 RESID 77 (P): ----- -0.049 -0.509 0.166 -0.574 ----- RESID 78 (V): 3.937 0.797 1.288 -1.966 -0.863 -0.111 RESID 79 (I): 3.144 -0.014 -0.896 -0.312 0.219 1.564 RESID 80 (I): 1.589 0.940 -1.030 -3.816 0.422 -0.167 RESID 81 (M): -3.843 0.818 0.060 -2.145 1.573 0.849 RESID 82 (T): -10.662 0.313 0.212 -0.341 -1.856 -1.023 RESID 83 (A): 5.456 -0.056 0.619 2.495 -1.291 0.272 RESID 84 (H): 7.129 0.326 -0.310 -1.008 0.212 0.768 RESID 85 (S): -2.015 -0.045 -0.021 -0.627 -0.272 0.205 RESID 86 (D): -1.100 0.422 -0.875 -2.281 0.403 -0.827 RESID 87 (L): 2.353 0.073 0.407 -0.212 0.068 0.121 RESID 88 (D): -2.371 0.134 0.559 -1.895 0.317 -0.340 RESID 89 (A): 1.598 -0.192 -0.128 0.692 0.290 0.123 RESID 90 (A): -0.635 -0.465 -0.456 0.367 -0.252 -0.322 RESID 91 (V): -1.215 -0.299 0.976 0.710 -0.121 0.597 RESID 92 (S): -1.405 0.229 -0.721 -0.180 0.117 0.408 RESID 93 (A): -1.191 -0.189 -0.263 0.326 -0.701 -0.123 RESID 94 (Y): -0.753 0.152 1.505 0.383 -0.111 0.620 RESID 95 (Q): 3.994 -0.093 -0.595 0.484 -0.059 0.917 RESID 96 (Q): -1.940 -0.009 -0.382 -1.029 -1.139 -0.221 RESID 97 (G): -0.697 ----- 1.736 1.063 ----- 0.056 RESID 98 (A): 2.091 -0.263 -0.568 0.946 -1.384 0.640 RESID 99 (F): 2.800 -0.451 -0.146 0.295 -0.546 1.075 RESID 100 (D): -3.941 -0.467 -0.759 -1.626 0.341 -0.261 RESID 101 (Y): 0.736 0.234 -1.962 -0.477 2.143 1.297 RESID 102 (L): -0.329 -0.028 ----- -0.187 1.406 1.052 RESID 103 (P): ----- 0.225 0.545 -0.237 -0.398 ----- RESID 104 (K): -1.857 -0.529 ----- -0.368 2.784 -0.109 RESID 105 (P): ----- -0.249 -1.064 -0.893 2.225 ----- RESID 106 (F): -3.473 0.412 0.644 -1.887 -0.569 -0.132 RESID 107 (D): -0.741 -0.024 0.527 -0.335 0.976 0.333 RESID 108 (I): 5.514 -0.026 -0.793 -0.981 0.330 0.441 RESID 109 (D): -1.349 0.086 1.217 -0.882 -0.487 -0.415 RESID 110 (E): 2.741 -0.214 0.949 0.592 -0.612 -0.109 RESID 111 (A): -1.254 -0.408 -0.869 0.092 -0.381 0.379 RESID 112 (V): -1.713 -0.442 -0.829 0.118 0.449 -0.699 RESID 113 (A): 0.593 -0.079 1.387 0.973 -0.809 -0.012 RESID 114 (L): 0.158 -0.033 0.295 0.849 -0.106 0.508 RESID 115 (V): 1.228 -0.173 -0.068 -0.188 -0.961 -0.554 RESID 116 (E): 0.587 -0.303 1.414 1.783 0.170 0.623 RESID 117 (R): -0.101 0.098 0.224 -0.149 0.203 0.402 RESID 118 (A): 2.731 -0.927 -1.331 0.350 -0.095 0.807 RESID 119 (I): -3.586 -0.167 0.245 -0.494 0.354 0.309 RESID 120 (S): 0.109 0.117 -1.402 -1.589 0.243 -0.486 RESID 121 (H): -3.006 0.030 -0.730 -0.577 -0.826 -0.008 RESID 122 (Y): -0.024 -0.100 0.632 1.688 2.078 0.311 RESID 123 (Q): 1.901 0.161 -1.096 -0.541 0.507 0.135 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 115 Average Difference: -0.207 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 129 Average Difference: -0.059 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 115 Average Difference: 0.064 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 122 Average Difference: 0.114 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 115 Average Difference: -0.128 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 115 Average Difference: -0.214 +/- 0.622 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.595 -0.142 RESID 2 (Q): C 174.930 174.930 174.410 0.520 RESID 2 (Q): CA 55.627 55.627 55.861 -0.234 RESID 2 (Q): CB 29.312 29.312 29.259 0.054 RESID 3 (R): N 121.349 121.349 121.587 -0.238 RESID 3 (R): HA 4.390 4.390 4.589 -0.199 RESID 3 (R): C 175.723 175.723 174.251 1.472 RESID 3 (R): CA 56.041 56.041 56.253 -0.212 RESID 3 (R): CB 31.395 31.395 31.350 0.045 RESID 3 (R): H 8.451 8.451 8.183 0.268 RESID 4 (G): N 107.889 107.889 106.749 1.140 RESID 4 (G): C 171.122 171.122 173.313 -2.191 RESID 4 (G): CA 45.333 45.333 44.619 0.714 RESID 4 (G): H 8.037 8.037 8.208 -0.171 RESID 5 (I): N 122.674 122.674 121.952 0.722 RESID 5 (I): HA 4.731 4.731 3.915 0.816 RESID 5 (I): C 175.459 175.459 174.579 0.880 RESID 5 (I): CA 60.614 60.614 62.440 -1.826 RESID 5 (I): CB 39.535 39.535 37.276 2.259 RESID 5 (I): H 9.605 9.605 8.351 1.254 RESID 6 (V): N 127.532 127.532 128.275 -0.743 RESID 6 (V): HA 4.892 4.892 4.265 0.627 RESID 6 (V): C 174.110 174.110 174.524 -0.414 RESID 6 (V): CA 59.255 59.255 61.363 -2.108 RESID 6 (V): CB 34.530 34.530 31.745 2.784 RESID 6 (V): H 9.135 9.135 8.115 1.020 RESID 7 (W): N 127.409 127.409 127.916 -0.507 RESID 7 (W): HA 6.447 6.447 4.842 1.605 RESID 7 (W): C 175.089 175.089 174.931 0.158 RESID 7 (W): CA 52.797 52.797 54.587 -1.790 RESID 7 (W): CB 33.255 33.255 30.629 2.626 RESID 7 (W): H 8.544 8.544 8.481 0.063 RESID 8 (V): N 122.270 122.270 124.370 -2.100 RESID 8 (V): HA 5.135 5.135 4.421 0.714 RESID 8 (V): C 173.820 173.820 174.090 -0.270 RESID 8 (V): CA 60.457 60.457 61.853 -1.396 RESID 8 (V): CB 35.893 35.893 34.193 1.700 RESID 8 (V): H 8.643 8.643 8.206 0.437 RESID 9 (V): N 126.806 126.806 129.205 -2.399 RESID 9 (V): HA 5.192 5.192 4.347 0.845 RESID 9 (V): C 172.550 172.550 173.758 -1.208 RESID 9 (V): CA 58.384 58.384 61.449 -3.065 RESID 9 (V): CB 34.135 34.135 32.504 1.631 RESID 9 (V): H 9.113 9.113 8.516 0.597 RESID 10 (D): N 125.011 125.011 125.327 -0.316 RESID 10 (D): HA 4.554 4.554 4.774 -0.220 RESID 10 (D): C 174.877 174.877 174.020 0.857 RESID 10 (D): CA 55.066 55.066 52.981 2.085 RESID 10 (D): CB 44.131 44.131 44.005 0.126 RESID 10 (D): H 7.881 7.881 7.893 -0.012 RESID 11 (D): N 124.048 124.048 119.982 4.066 RESID 11 (D): HA 4.613 4.613 4.848 -0.235 RESID 11 (D): C 175.089 175.089 174.901 0.188 RESID 11 (D): CA 55.346 55.346 54.435 0.911 RESID 11 (D): CB 39.583 39.583 41.121 -1.538 RESID 11 (D): H 9.166 9.166 8.541 0.625 RESID 12 (D): N 125.165 125.165 120.865 4.300 RESID 12 (D): HA 4.757 4.757 4.744 0.013 RESID 12 (D): C 176.993 176.993 176.062 0.931 RESID 12 (D): CA 53.112 53.112 53.656 -0.544 RESID 12 (D): CB 41.072 41.072 44.393 -3.321 RESID 12 (D): H 10.290 10.290 7.569 2.721 RESID 13 (S): N 123.818 123.818 120.694 3.124 RESID 13 (S): HA 3.719 3.719 4.320 -0.601 RESID 13 (S): C 176.146 176.146 175.875 0.271 RESID 13 (S): CA 61.341 61.341 60.473 0.868 RESID 13 (S): CB 62.638 62.638 63.667 -1.030 RESID 13 (S): H 8.993 8.993 8.680 0.313 RESID 14 (S): N 118.714 118.714 118.401 0.313 RESID 14 (S): HA 4.322 4.322 4.399 -0.077 RESID 14 (S): C 176.411 176.411 176.243 0.168 RESID 14 (S): CA 61.717 61.717 61.293 0.424 RESID 14 (S): CB 62.554 62.554 62.862 -0.308 RESID 14 (S): H 8.499 8.499 7.779 0.720 RESID 15 (I): N 122.822 122.822 122.007 0.815 RESID 15 (I): HA 3.972 3.972 3.776 0.196 RESID 15 (I): C 177.786 177.786 178.090 -0.304 RESID 15 (I): CA 60.784 60.784 63.345 -2.561 RESID 15 (I): CB 36.016 36.016 36.446 -0.430 RESID 15 (I): H 7.011 7.011 8.360 -1.349 RESID 16 (R): N 116.580 116.580 118.302 -1.722 RESID 16 (R): HA 3.711 3.711 4.198 -0.487 RESID 16 (R): C 177.336 177.336 178.619 -1.283 RESID 16 (R): CA 61.632 61.632 59.245 2.386 RESID 16 (R): CB 30.520 30.520 30.239 0.281 RESID 16 (R): H 7.370 7.370 7.653 -0.283 RESID 17 (W): N 116.893 116.893 122.834 -5.941 RESID 17 (W): HA 4.481 4.481 4.370 0.111 RESID 17 (W): C 178.394 178.394 177.725 0.669 RESID 17 (W): CA 60.482 60.482 61.913 -1.431 RESID 17 (W): CB 29.372 29.372 29.232 0.140 RESID 17 (W): H 8.020 8.020 7.746 0.274 RESID 18 (V): N 116.799 116.799 116.970 -0.171 RESID 18 (V): HA 3.662 3.662 2.688 0.974 RESID 18 (V): C 179.161 179.161 177.721 1.440 RESID 18 (V): CA 65.858 65.858 66.028 -0.170 RESID 18 (V): CB 31.792 31.792 30.915 0.877 RESID 18 (V): H 8.085 8.085 8.313 -0.228 RESID 19 (L): N 119.595 119.595 119.720 -0.125 RESID 19 (L): HA 4.083 4.083 3.888 0.195 RESID 19 (L): C 177.759 177.759 178.610 -0.851 RESID 19 (L): CA 57.971 57.971 57.773 0.198 RESID 19 (L): CB 41.863 41.863 41.693 0.170 RESID 19 (L): H 8.035 8.035 7.276 0.759 RESID 20 (E): N 120.318 120.318 120.179 0.139 RESID 20 (E): HA 4.007 4.007 3.873 0.134 RESID 20 (E): C 178.500 178.500 179.014 -0.514 RESID 20 (E): CA 60.567 60.567 59.545 1.022 RESID 20 (E): CB 29.073 29.073 29.589 -0.516 RESID 20 (E): H 8.417 8.417 8.066 0.351 RESID 21 (R): N 115.981 115.981 116.987 -1.006 RESID 21 (R): HA 3.898 3.898 3.935 -0.037 RESID 21 (R): C 179.769 179.769 177.841 1.928 RESID 21 (R): CA 58.491 58.491 58.515 -0.024 RESID 21 (R): CB 29.966 29.966 29.455 0.511 RESID 21 (R): H 7.579 7.579 8.197 -0.618 RESID 22 (A): N 122.267 122.267 121.980 0.287 RESID 22 (A): HA 4.110 4.110 4.106 0.004 RESID 22 (A): C 180.456 180.456 179.233 1.223 RESID 22 (A): CA 54.643 54.643 54.193 0.450 RESID 22 (A): CB 19.225 19.225 19.243 -0.018 RESID 22 (A): H 7.933 7.933 7.529 0.404 RESID 23 (L): N 118.139 118.139 120.097 -1.958 RESID 23 (L): HA 4.005 4.005 3.934 0.071 RESID 23 (L): C 178.843 178.843 179.158 -0.315 RESID 23 (L): CA 57.765 57.765 58.010 -0.245 RESID 23 (L): CB 39.919 39.919 41.419 -1.500 RESID 23 (L): H 8.855 8.855 8.755 0.100 RESID 24 (A): N 122.164 122.164 120.441 1.723 RESID 24 (A): HA 4.665 4.665 4.027 0.638 RESID 24 (A): C 183.206 183.206 179.762 3.444 RESID 24 (A): CA 54.812 54.812 54.704 0.108 RESID 24 (A): CB 17.820 17.820 18.270 -0.451 RESID 24 (A): H 8.238 8.238 8.166 0.072 RESID 25 (G): N 106.903 106.903 105.789 1.114 RESID 25 (G): C 174.375 174.375 175.376 -1.001 RESID 25 (G): CA 46.550 46.550 45.350 1.200 RESID 25 (G): H 7.907 7.907 7.552 0.355 RESID 26 (A): N 121.832 121.832 122.253 -0.421 RESID 26 (A): HA 4.505 4.505 4.226 0.279 RESID 26 (A): CA 51.585 51.585 52.580 -0.995 RESID 26 (A): CB 18.799 18.799 19.409 -0.610 RESID 26 (A): H 7.316 7.316 7.985 -0.669 RESID 27 (G): N 106.146 106.146 105.560 0.586 RESID 27 (G): C 174.057 174.057 174.530 -0.473 RESID 27 (G): CA 45.333 45.333 44.876 0.457 RESID 27 (G): H 7.868 7.868 8.159 -0.291 RESID 28 (L): N 120.273 120.273 122.003 -1.730 RESID 28 (L): HA 4.575 4.575 4.156 0.419 RESID 28 (L): C 175.988 175.988 176.881 -0.893 RESID 28 (L): CA 53.881 53.881 54.825 -0.944 RESID 28 (L): CB 42.540 42.540 42.006 0.534 RESID 28 (L): H 7.659 7.659 7.553 0.106 RESID 29 (T): N 118.173 118.173 118.589 -0.416 RESID 29 (T): HA 4.346 4.346 4.199 0.147 RESID 29 (T): C 173.344 173.344 173.890 -0.546 RESID 29 (T): CA 62.598 62.598 63.693 -1.095 RESID 29 (T): CB 69.423 69.423 68.603 0.820 RESID 29 (T): H 8.562 8.562 8.202 0.360 RESID 30 (C): N 128.450 128.450 127.752 0.698 RESID 30 (C): HA 6.012 6.012 4.740 1.272 RESID 30 (C): C 173.978 173.978 174.248 -0.270 RESID 30 (C): CA 56.424 56.424 57.767 -1.343 RESID 30 (C): CB 29.615 29.615 29.386 0.229 RESID 30 (C): H 9.035 9.035 8.623 0.412 RESID 31 (T): N 126.377 126.377 123.173 3.204 RESID 31 (T): HA 4.442 4.442 4.497 -0.055 RESID 31 (T): C 172.683 172.683 172.470 0.213 RESID 31 (T): CA 61.956 61.956 61.694 0.262 RESID 31 (T): CB 70.624 70.624 71.696 -1.072 RESID 31 (T): H 8.510 8.510 8.439 0.071 RESID 32 (T): N 115.988 115.988 113.972 2.016 RESID 32 (T): HA 5.454 5.454 4.828 0.626 RESID 32 (T): C 172.259 172.259 172.415 -0.156 RESID 32 (T): CA 59.101 59.101 60.811 -1.710 RESID 32 (T): CB 71.173 71.173 71.231 -0.058 RESID 32 (T): H 8.301 8.301 7.805 0.496 RESID 33 (F): N 117.690 117.690 121.074 -3.384 RESID 33 (F): HA 4.723 4.723 4.657 0.066 RESID 33 (F): C 174.507 174.507 175.214 -0.707 RESID 33 (F): CA 56.504 56.504 58.561 -2.057 RESID 33 (F): CB 43.589 43.589 40.173 3.416 RESID 33 (F): H 8.834 8.834 8.635 0.199 RESID 34 (E): N 118.296 118.296 115.437 2.859 RESID 34 (E): HA 4.451 4.451 4.340 0.111 RESID 34 (E): C 174.957 174.957 174.791 0.166 RESID 34 (E): CA 56.661 56.661 57.101 -0.440 RESID 34 (E): CB 31.792 31.792 31.057 0.735 RESID 34 (E): H 9.096 9.096 8.367 0.729 RESID 35 (N): N 108.486 108.486 116.991 -8.505 RESID 35 (N): HA 4.960 4.960 4.868 0.092 RESID 35 (N): C 175.353 175.353 176.113 -0.760 RESID 35 (N): CA 52.364 52.364 51.645 0.718 RESID 35 (N): CB 40.932 40.932 39.779 1.153 RESID 35 (N): H 7.286 7.286 7.872 -0.586 RESID 36 (G): N 105.329 105.329 107.682 -2.353 RESID 36 (G): C 174.586 174.586 175.352 -0.766 RESID 36 (G): CA 47.533 47.533 47.201 0.332 RESID 36 (G): H 9.369 9.369 8.875 0.494 RESID 37 (N): N 120.396 120.396 118.034 2.362 RESID 37 (N): HA 4.362 4.362 4.300 0.062 RESID 37 (N): C 178.791 178.791 177.146 1.645 RESID 37 (N): CA 56.843 56.843 55.800 1.043 RESID 37 (N): CB 37.716 37.716 37.862 -0.146 RESID 37 (N): H 8.440 8.440 8.081 0.359 RESID 38 (E): N 119.334 119.334 119.179 0.155 RESID 38 (E): HA 4.058 4.058 3.909 0.149 RESID 38 (E): C 179.372 179.372 178.895 0.477 RESID 38 (E): CA 58.790 58.790 59.247 -0.457 RESID 38 (E): CB 30.692 30.692 29.589 1.103 RESID 38 (E): H 8.063 8.063 8.125 -0.062 RESID 39 (V): N 119.047 119.047 120.064 -1.017 RESID 39 (V): HA 2.599 2.599 2.796 -0.197 RESID 39 (V): C 176.807 176.807 177.980 -1.173 RESID 39 (V): CA 65.222 65.222 65.513 -0.291 RESID 39 (V): CB 31.078 31.078 31.032 0.045 RESID 39 (V): H 6.844 6.844 7.371 -0.527 RESID 40 (L): N 118.385 118.385 121.077 -2.692 RESID 40 (L): HA 3.929 3.929 3.849 0.080 RESID 40 (L): C 179.584 179.584 178.133 1.451 RESID 40 (L): CA 57.943 57.943 58.099 -0.156 RESID 40 (L): CB 40.932 40.932 40.328 0.604 RESID 40 (L): H 7.715 7.715 7.984 -0.269 RESID 41 (A): N 120.091 120.091 120.276 -0.185 RESID 41 (A): HA 4.158 4.158 3.929 0.229 RESID 41 (A): C 180.562 180.562 178.999 1.563 RESID 41 (A): CA 54.717 54.717 54.931 -0.214 RESID 41 (A): CB 17.853 17.853 17.886 -0.032 RESID 41 (A): H 7.671 7.671 7.698 -0.027 RESID 42 (A): N 122.650 122.650 120.153 2.497 RESID 42 (A): HA 4.221 4.221 4.219 0.002 RESID 42 (A): C 180.166 180.166 179.606 0.560 RESID 42 (A): CA 54.974 54.974 54.009 0.965 RESID 42 (A): CB 19.488 19.488 18.180 1.308 RESID 42 (A): H 7.573 7.573 6.977 0.596 RESID 43 (L): N 119.321 119.321 121.591 -2.270 RESID 43 (L): HA 5.260 5.260 4.640 0.620 RESID 43 (L): C 177.389 177.389 179.791 -2.402 RESID 43 (L): CA 55.446 55.446 57.854 -2.408 RESID 43 (L): CB 42.879 42.879 41.992 0.888 RESID 43 (L): H 8.289 8.289 8.379 -0.090 RESID 44 (A): N 118.995 118.995 119.990 -0.995 RESID 44 (A): HA 4.232 4.232 4.040 0.192 RESID 44 (A): C 178.738 178.738 178.791 -0.053 RESID 44 (A): CA 54.353 54.353 54.584 -0.231 RESID 44 (A): CB 18.674 18.674 18.659 0.015 RESID 44 (A): H 7.307 7.307 8.229 -0.922 RESID 45 (S): N 108.530 108.530 112.215 -3.685 RESID 45 (S): HA 4.761 4.761 4.419 0.342 RESID 45 (S): C 173.344 173.344 174.864 -1.520 RESID 45 (S): CA 58.682 58.682 59.536 -0.854 RESID 45 (S): CB 65.446 65.446 63.926 1.520 RESID 45 (S): H 7.772 7.772 8.015 -0.243 RESID 46 (K): N 122.965 122.965 119.495 3.470 RESID 46 (K): HA 4.608 4.608 4.577 0.031 RESID 46 (K): C 172.815 172.815 174.456 -1.641 RESID 46 (K): CA 55.601 55.601 55.484 0.117 RESID 46 (K): CB 36.399 36.399 35.764 0.635 RESID 46 (K): H 8.096 8.096 8.429 -0.333 RESID 47 (T): N 111.524 111.524 115.221 -3.697 RESID 47 (T): HA 4.307 4.307 4.564 -0.257 RESID 47 (T): CA 57.896 57.896 58.872 -0.976 RESID 47 (T): CB 70.570 70.570 69.197 1.373 RESID 47 (T): H 7.708 7.708 8.270 -0.562 RESID 48 (P): HA 3.944 3.944 3.720 0.224 RESID 48 (P): C 173.079 173.079 175.959 -2.880 RESID 48 (P): CA 60.922 60.922 62.138 -1.216 RESID 48 (P): CB 30.353 30.353 32.398 -2.045 RESID 49 (D): N 115.001 115.001 117.966 -2.965 RESID 49 (D): HA 4.460 4.460 4.790 -0.330 RESID 49 (D): C 175.591 175.591 175.212 0.379 RESID 49 (D): CA 56.504 56.504 54.329 2.175 RESID 49 (D): CB 42.625 42.625 43.902 -1.277 RESID 49 (D): H 8.535 8.535 8.312 0.223 RESID 50 (V): N 111.832 111.832 117.772 -5.940 RESID 50 (V): HA 4.316 4.316 4.351 -0.035 RESID 50 (V): C 171.572 171.572 173.588 -2.016 RESID 50 (V): CA 60.398 60.398 61.898 -1.500 RESID 50 (V): CB 34.650 34.650 32.233 2.417 RESID 50 (V): H 7.194 7.194 7.266 -0.072 RESID 51 (L): N 127.785 127.785 127.871 -0.086 RESID 51 (L): HA 5.376 5.376 5.299 0.077 RESID 51 (L): C 173.264 173.264 175.338 -2.074 RESID 51 (L): CA 53.137 53.137 53.811 -0.674 RESID 51 (L): CB 46.680 46.680 44.813 1.867 RESID 51 (L): H 8.049 8.049 8.390 -0.341 RESID 52 (L): N 128.943 128.943 125.271 3.672 RESID 52 (L): HA 5.312 5.312 5.135 0.177 RESID 52 (L): C 174.692 174.692 176.721 -2.029 RESID 52 (L): CA 54.313 54.313 53.243 1.070 RESID 52 (L): CB 43.961 43.961 41.035 2.926 RESID 52 (L): H 9.278 9.278 7.963 1.315 RESID 53 (S): N 116.717 116.717 117.705 -0.988 RESID 53 (S): HA 5.395 5.395 4.287 1.108 RESID 53 (S): C 173.608 173.608 173.333 0.275 RESID 53 (S): CA 56.226 56.226 59.012 -2.786 RESID 53 (S): CB 65.753 65.753 64.137 1.616 RESID 53 (S): H 9.256 9.256 7.926 1.330 RESID 54 (D): N 127.909 127.909 125.251 2.658 RESID 54 (D): HA 5.622 5.622 5.429 0.193 RESID 54 (D): C 175.723 175.723 175.806 -0.083 RESID 54 (D): CA 53.268 53.268 52.515 0.753 RESID 54 (D): CB 44.386 44.386 43.147 1.239 RESID 54 (D): H 8.219 8.219 8.680 -0.461 RESID 55 (I): N 117.015 117.015 117.602 -0.587 RESID 55 (I): HA 4.116 4.116 4.494 -0.378 RESID 55 (I): C 176.913 176.913 175.248 1.665 RESID 55 (I): CA 65.290 65.290 59.354 5.936 RESID 55 (I): CB 38.487 38.487 36.429 2.058 RESID 55 (I): H 7.812 7.812 8.251 -0.439 RESID 56 (R): N 117.365 117.365 121.772 -4.407 RESID 56 (R): HA 4.379 4.379 4.524 -0.145 RESID 56 (R): C 172.788 172.788 174.115 -1.327 RESID 56 (R): CA 57.034 57.034 55.990 1.044 RESID 56 (R): CB 27.600 27.600 30.692 -3.092 RESID 56 (R): H 8.991 8.991 7.759 1.232 RESID 57 (M): N 129.539 129.539 118.798 10.741 RESID 57 (M): HA 4.767 4.767 4.960 -0.193 RESID 57 (M): CA 53.641 53.641 52.016 1.625 RESID 57 (M): CB 36.484 36.484 31.963 4.521 RESID 57 (M): H 7.501 7.501 7.750 -0.249 RESID 58 (P): HA 4.379 4.379 4.369 0.010 RESID 58 (P): C 177.495 177.495 177.833 -0.338 RESID 58 (P): CA 63.104 63.104 63.937 -0.833 RESID 58 (P): CB 31.922 31.922 32.223 -0.301 RESID 59 (G): N 112.312 112.312 107.402 4.910 RESID 59 (G): C 173.793 173.793 174.445 -0.652 RESID 59 (G): CA 46.430 46.430 46.587 -0.157 RESID 59 (G): H 8.656 8.656 8.254 0.402 RESID 60 (M): N 124.343 124.343 117.779 6.564 RESID 60 (M): HA 4.344 4.344 4.559 -0.215 RESID 60 (M): C 174.190 174.190 174.271 -0.081 RESID 60 (M): CA 55.871 55.871 55.656 0.215 RESID 60 (M): CB 34.955 34.955 34.565 0.390 RESID 60 (M): H 7.778 7.778 7.811 -0.033 RESID 61 (D): N 124.993 124.993 113.760 11.233 RESID 61 (D): HA 4.870 4.870 4.732 0.138 RESID 61 (D): C 176.966 176.966 175.197 1.769 RESID 61 (D): CA 53.490 53.490 53.518 -0.028 RESID 61 (D): CB 42.347 42.347 41.308 1.039 RESID 61 (D): H 8.378 8.378 7.783 0.595 RESID 62 (G): N 105.163 105.163 104.429 0.734 RESID 62 (G): C 175.935 175.935 175.725 0.210 RESID 62 (G): CA 46.755 46.755 45.244 1.511 RESID 62 (G): H 10.153 10.153 8.500 1.653 RESID 63 (L): N 120.509 120.509 122.080 -1.571 RESID 63 (L): HA 4.293 4.293 4.318 -0.025 RESID 63 (L): C 179.293 179.293 178.172 1.121 RESID 63 (L): CA 57.148 57.148 56.782 0.365 RESID 63 (L): CB 40.053 40.053 41.939 -1.886 RESID 63 (L): H 8.119 8.119 7.854 0.265 RESID 64 (A): N 126.234 126.234 122.168 4.066 RESID 64 (A): HA 4.112 4.112 4.057 0.055 RESID 64 (A): C 181.223 181.223 178.795 2.428 RESID 64 (A): CA 54.802 54.802 54.822 -0.020 RESID 64 (A): CB 18.133 18.133 18.219 -0.086 RESID 64 (A): H 8.303 8.303 7.679 0.624 RESID 65 (L): N 120.067 120.067 118.070 1.997 RESID 65 (L): HA 4.044 4.044 4.278 -0.234 RESID 65 (L): C 177.548 177.548 178.273 -0.725 RESID 65 (L): CA 58.197 58.197 57.058 1.139 RESID 65 (L): CB 41.727 41.727 42.585 -0.858 RESID 65 (L): H 8.398 8.398 7.940 0.458 RESID 66 (L): N 120.890 120.890 120.227 0.663 RESID 66 (L): HA 3.848 3.848 4.006 -0.158 RESID 66 (L): C 177.230 177.230 178.349 -1.119 RESID 66 (L): CA 58.736 58.736 57.420 1.316 RESID 66 (L): CB 41.803 41.803 41.775 0.028 RESID 66 (L): H 8.203 8.203 7.777 0.426 RESID 67 (K): N 116.919 116.919 118.476 -1.557 RESID 67 (K): HA 4.004 4.004 3.944 0.060 RESID 67 (K): C 179.452 179.452 178.997 0.455 RESID 67 (K): CA 59.733 59.733 59.083 0.650 RESID 67 (K): CB 32.415 32.415 32.141 0.274 RESID 67 (K): H 7.667 7.667 8.234 -0.567 RESID 68 (Q): N 116.851 116.851 118.592 -1.741 RESID 68 (Q): HA 4.046 4.046 4.087 -0.041 RESID 68 (Q): C 179.319 179.319 178.232 1.087 RESID 68 (Q): CA 58.820 58.820 58.907 -0.088 RESID 68 (Q): CB 28.660 28.660 29.420 -0.760 RESID 68 (Q): H 7.677 7.677 7.530 0.147 RESID 69 (I): N 120.670 120.670 115.576 5.094 RESID 69 (I): HA 3.564 3.564 3.864 -0.300 RESID 69 (I): C 177.786 177.786 177.686 0.100 RESID 69 (I): CA 65.381 65.381 64.215 1.166 RESID 69 (I): CB 37.186 37.186 37.404 -0.218 RESID 69 (I): H 8.918 8.918 7.441 1.477 RESID 70 (K): N 118.002 118.002 117.435 0.567 RESID 70 (K): HA 3.936 3.936 4.172 -0.236 RESID 70 (K): C 177.944 177.944 178.219 -0.275 RESID 70 (K): CA 57.351 57.351 57.778 -0.427 RESID 70 (K): CB 31.440 31.440 32.342 -0.902 RESID 70 (K): H 8.592 8.592 7.945 0.647 RESID 71 (Q): N 114.891 114.891 117.691 -2.800 RESID 71 (Q): HA 4.063 4.063 4.218 -0.155 RESID 71 (Q): C 177.019 177.019 178.285 -1.266 RESID 71 (Q): CA 58.007 58.007 57.304 0.703 RESID 71 (Q): CB 29.168 29.168 29.533 -0.365 RESID 71 (Q): H 7.266 7.266 7.437 -0.171 RESID 72 (R): N 116.364 116.364 118.668 -2.304 RESID 72 (R): HA 4.130 4.130 3.946 0.184 RESID 72 (R): C 175.803 175.803 175.979 -0.176 RESID 72 (R): CA 57.174 57.174 58.159 -0.985 RESID 72 (R): CB 32.638 32.638 30.395 2.243 RESID 72 (R): H 7.254 7.254 8.304 -1.050 RESID 73 (H): N 116.981 116.981 110.788 6.193 RESID 73 (H): HA 4.994 4.994 4.946 0.048 RESID 73 (H): CA 53.252 53.252 53.328 -0.076 RESID 73 (H): CB 31.026 31.026 29.574 1.452 RESID 73 (H): H 8.828 8.828 7.135 1.693 RESID 74 (P): HA 4.435 4.435 4.608 -0.173 RESID 74 (P): C 178.156 178.156 177.629 0.527 RESID 74 (P): CA 65.284 65.284 64.543 0.741 RESID 74 (P): CB 32.130 32.130 31.891 0.239 RESID 75 (M): N 114.676 114.676 117.122 -2.446 RESID 75 (M): HA 4.587 4.587 4.410 0.177 RESID 75 (M): C 176.067 176.067 176.453 -0.386 RESID 75 (M): CA 54.304 54.304 55.338 -1.034 RESID 75 (M): CB 31.623 31.623 32.584 -0.961 RESID 75 (M): H 8.648 8.648 7.845 0.803 RESID 76 (L): N 125.720 125.720 118.618 7.102 RESID 76 (L): HA 4.293 4.293 4.545 -0.252 RESID 76 (L): CA 53.472 53.472 52.683 0.789 RESID 76 (L): CB 43.540 43.540 41.512 2.028 RESID 76 (L): H 7.342 7.342 7.446 -0.104 RESID 77 (P): HA 4.440 4.440 4.433 0.007 RESID 77 (P): C 175.062 175.062 175.621 -0.559 RESID 77 (P): CA 62.841 62.841 62.674 0.167 RESID 77 (P): CB 31.903 31.903 32.157 -0.255 RESID 78 (V): N 123.116 123.116 123.483 -0.367 RESID 78 (V): HA 5.093 5.093 4.343 0.750 RESID 78 (V): C 175.776 175.776 174.764 1.012 RESID 78 (V): CA 60.083 60.083 61.427 -1.344 RESID 78 (V): CB 34.245 34.245 35.475 -1.230 RESID 78 (V): H 8.369 8.369 8.213 0.156 RESID 79 (I): N 129.166 129.166 123.200 5.966 RESID 79 (I): HA 4.499 4.499 4.598 -0.099 RESID 79 (I): C 174.295 174.295 174.864 -0.569 RESID 79 (I): CA 60.030 60.030 59.975 0.055 RESID 79 (I): CB 40.222 40.222 41.645 -1.423 RESID 79 (I): H 9.436 9.436 8.040 1.396 RESID 80 (I): N 128.234 128.234 126.036 2.198 RESID 80 (I): HA 5.253 5.253 4.430 0.823 RESID 80 (I): C 173.449 173.449 174.856 -1.407 RESID 80 (I): CA 56.265 56.265 59.749 -3.484 RESID 80 (I): CB 38.176 38.176 37.818 0.358 RESID 80 (I): H 7.920 7.920 8.190 -0.270 RESID 81 (M): N 124.079 124.079 128.488 -4.409 RESID 81 (M): HA 5.489 5.489 4.714 0.775 RESID 81 (M): C 173.820 173.820 173.746 0.074 RESID 81 (M): CA 52.889 52.889 54.878 -1.989 RESID 81 (M): CB 36.663 36.663 35.069 1.594 RESID 81 (M): H 9.028 9.028 8.307 0.721 RESID 82 (T): N 108.434 108.434 118.116 -9.682 RESID 82 (T): HA 5.134 5.134 4.462 0.672 RESID 82 (T): C 172.550 172.550 172.171 0.379 RESID 82 (T): CA 60.642 60.642 61.181 -0.539 RESID 82 (T): CB 68.843 68.843 71.081 -2.238 RESID 82 (T): H 7.098 7.098 8.071 -0.973 RESID 83 (A): N 128.991 128.991 123.427 5.564 RESID 83 (A): HA 4.678 4.678 4.641 0.037 RESID 83 (A): C 177.812 177.812 178.259 -0.447 RESID 83 (A): CA 52.457 52.457 50.233 2.224 RESID 83 (A): CB 19.396 19.396 20.499 -1.103 RESID 83 (A): H 8.590 8.590 8.205 0.385 RESID 84 (H): N 121.904 121.904 116.788 5.116 RESID 84 (H): HA 4.576 4.576 4.251 0.325 RESID 84 (H): C 175.512 175.512 175.063 0.449 RESID 84 (H): CA 56.674 56.674 57.718 -1.044 RESID 84 (H): CB 29.589 29.589 29.295 0.294 RESID 84 (H): H 8.865 8.865 8.305 0.560 RESID 85 (S): N 114.679 114.679 117.292 -2.613 RESID 85 (S): HA 4.303 4.303 4.556 -0.253 RESID 85 (S): C 174.560 174.560 174.412 0.148 RESID 85 (S): CA 58.970 58.970 59.755 -0.785 RESID 85 (S): CB 62.829 62.829 63.356 -0.527 RESID 85 (S): H 8.016 8.016 7.708 0.308 RESID 86 (D): N 122.325 122.325 121.556 0.769 RESID 86 (D): HA 4.761 4.761 4.424 0.337 RESID 86 (D): C 176.094 176.094 177.280 -1.186 RESID 86 (D): CA 53.627 53.627 55.651 -2.024 RESID 86 (D): CB 40.942 40.942 40.536 0.406 RESID 86 (D): H 8.054 8.054 8.833 -0.779 RESID 87 (L): N 122.041 122.041 120.550 1.491 RESID 87 (L): HA 4.069 4.069 4.014 0.055 RESID 87 (L): C 177.892 177.892 177.185 0.707 RESID 87 (L): CA 57.182 57.182 57.540 -0.358 RESID 87 (L): CB 42.015 42.015 41.882 0.133 RESID 87 (L): H 8.005 8.005 7.670 0.335 RESID 88 (D): N 118.050 118.050 119.927 -1.877 RESID 88 (D): HA 4.370 4.370 4.213 0.157 RESID 88 (D): C 178.103 178.103 177.650 0.453 RESID 88 (D): CA 56.342 56.342 56.902 -0.560 RESID 88 (D): CB 40.280 40.280 39.533 0.747 RESID 88 (D): H 8.243 8.243 8.449 -0.206 RESID 89 (A): N 122.780 122.780 120.659 2.121 RESID 89 (A): HA 4.038 4.038 4.121 -0.083 RESID 89 (A): C 178.526 178.526 178.756 -0.230 RESID 89 (A): CA 54.655 54.655 53.887 0.768 RESID 89 (A): CB 18.809 18.809 18.416 0.393 RESID 89 (A): H 7.890 7.890 7.718 0.172 RESID 90 (A): N 120.040 120.040 120.526 -0.486 RESID 90 (A): HA 3.254 3.254 3.664 -0.410 RESID 90 (A): C 178.976 178.976 179.344 -0.368 RESID 90 (A): CA 55.050 55.050 54.541 0.509 RESID 90 (A): CB 17.725 17.725 17.923 -0.198 RESID 90 (A): H 7.513 7.513 7.797 -0.284 RESID 91 (V): N 116.635 116.635 117.569 -0.934 RESID 91 (V): HA 3.637 3.637 3.750 -0.113 RESID 91 (V): C 178.632 178.632 177.631 1.001 RESID 91 (V): CA 65.971 65.971 66.295 -0.324 RESID 91 (V): CB 31.623 31.623 32.091 -0.468 RESID 91 (V): H 7.877 7.877 7.267 0.610 RESID 92 (S): N 115.439 115.439 116.336 -0.897 RESID 92 (S): HA 4.215 4.215 3.969 0.246 RESID 92 (S): C 175.961 175.961 176.583 -0.622 RESID 92 (S): CA 61.401 61.401 62.007 -0.606 RESID 92 (S): CB 62.966 62.966 62.784 0.182 RESID 92 (S): H 7.912 7.912 7.616 0.296 RESID 93 (A): N 122.647 122.647 123.562 -0.915 RESID 93 (A): HA 3.786 3.786 3.969 -0.183 RESID 93 (A): C 179.293 179.293 179.540 -0.247 RESID 93 (A): CA 55.172 55.172 54.903 0.269 RESID 93 (A): CB 17.161 17.161 17.817 -0.656 RESID 93 (A): H 8.199 8.199 8.325 -0.126 RESID 94 (Y): N 117.796 117.796 118.471 -0.675 RESID 94 (Y): HA 4.283 4.283 4.118 0.165 RESID 94 (Y): C 179.954 179.954 178.503 1.451 RESID 94 (Y): CA 61.216 61.216 60.287 0.929 RESID 94 (Y): CB 37.716 37.716 37.580 0.136 RESID 94 (Y): H 8.065 8.065 7.385 0.680 RESID 95 (Q): N 120.057 120.057 116.415 3.642 RESID 95 (Q): HA 4.005 4.005 4.084 -0.079 RESID 95 (Q): C 177.680 177.680 178.203 -0.523 RESID 95 (Q): CA 58.471 58.471 57.869 0.602 RESID 95 (Q): CB 28.334 28.334 28.630 -0.296 RESID 95 (Q): H 8.513 8.513 7.588 0.925 RESID 96 (Q): N 115.323 115.323 117.430 -2.107 RESID 96 (Q): HA 4.321 4.321 4.293 0.028 RESID 96 (Q): C 175.538 175.538 176.561 -1.023 RESID 96 (Q): CA 55.379 55.379 56.384 -1.005 RESID 96 (Q): CB 28.915 28.915 29.776 -0.861 RESID 96 (Q): H 7.774 7.774 7.967 -0.193 RESID 97 (G): N 104.173 104.173 105.504 -1.331 RESID 97 (G): C 175.168 175.168 173.542 1.626 RESID 97 (G): CA 45.491 45.491 44.541 0.950 RESID 97 (G): H 7.576 7.576 7.693 -0.117 RESID 98 (A): N 123.484 123.484 121.570 1.914 RESID 98 (A): HA 4.266 4.266 4.425 -0.159 RESID 98 (A): C 176.067 176.067 176.592 -0.525 RESID 98 (A): CA 53.008 53.008 52.306 0.702 RESID 98 (A): CB 18.556 18.556 19.960 -1.404 RESID 98 (A): H 8.358 8.358 7.752 0.606 RESID 99 (F): N 123.551 123.551 120.532 3.019 RESID 99 (F): HA 4.259 4.259 4.676 -0.417 RESID 99 (F): C 175.432 175.432 175.174 0.258 RESID 99 (F): CA 60.274 60.274 59.848 0.426 RESID 99 (F): CB 40.375 40.375 41.479 -1.104 RESID 99 (F): H 9.477 9.477 8.364 1.113 RESID 100 (D): N 110.678 110.678 113.799 -3.121 RESID 100 (D): HA 4.547 4.547 5.037 -0.490 RESID 100 (D): C 173.053 173.053 173.674 -0.621 RESID 100 (D): CA 52.527 52.527 54.165 -1.638 RESID 100 (D): CB 44.789 44.789 44.250 0.539 RESID 100 (D): H 7.683 7.683 8.136 -0.453 RESID 101 (Y): N 122.174 122.174 121.758 0.416 RESID 101 (Y): HA 5.425 5.425 5.340 0.085 RESID 101 (Y): C 172.550 172.550 174.309 -1.759 RESID 101 (Y): CA 55.865 55.865 56.230 -0.365 RESID 101 (Y): CB 41.760 41.760 39.562 2.199 RESID 101 (Y): H 9.874 9.874 8.667 1.207 RESID 102 (L): N 129.337 129.337 129.846 -0.509 RESID 102 (L): HA 4.677 4.677 4.657 0.020 RESID 102 (L): CA 50.418 50.418 50.753 -0.335 RESID 102 (L): CB 45.066 45.066 43.654 1.412 RESID 102 (L): H 8.974 8.974 7.901 1.073 RESID 103 (P): HA 4.552 4.552 4.431 0.121 RESID 103 (P): C 176.067 176.067 175.378 0.689 RESID 103 (P): CA 61.951 61.951 62.192 -0.241 RESID 103 (P): CB 31.829 31.829 32.221 -0.392 RESID 104 (K): N 118.403 118.403 119.880 -1.477 RESID 104 (K): HA 4.459 4.459 4.924 -0.465 RESID 104 (K): CA 53.204 53.204 53.322 -0.118 RESID 104 (K): CB 34.500 34.500 32.022 2.478 RESID 104 (K): H 8.013 8.013 8.199 -0.186 RESID 105 (P): HA 4.258 4.258 4.534 -0.276 RESID 105 (P): C 174.930 174.930 176.019 -1.089 RESID 105 (P): CA 62.213 62.213 63.043 -0.830 RESID 105 (P): CB 34.151 34.151 31.785 2.365 RESID 106 (F): N 116.796 116.796 120.875 -4.079 RESID 106 (F): HA 5.169 5.169 4.745 0.424 RESID 106 (F): C 175.194 175.194 174.658 0.536 RESID 106 (F): CA 53.244 53.244 55.539 -2.295 RESID 106 (F): CB 40.477 40.477 41.005 -0.528 RESID 106 (F): H 7.399 7.399 7.646 -0.247 RESID 107 (D): N 122.212 122.212 122.872 -0.660 RESID 107 (D): HA 4.823 4.823 4.894 -0.071 RESID 107 (D): C 177.812 177.812 177.213 0.599 RESID 107 (D): CA 53.392 53.392 53.637 -0.245 RESID 107 (D): CB 42.455 42.455 41.560 0.895 RESID 107 (D): H 9.047 9.047 8.641 0.406 RESID 108 (I): N 127.963 127.963 122.885 5.078 RESID 108 (I): HA 3.949 3.949 3.944 0.005 RESID 108 (I): C 176.226 176.226 176.557 -0.331 RESID 108 (I): CA 63.105 63.105 63.786 -0.681 RESID 108 (I): CB 37.665 37.665 37.192 0.473 RESID 108 (I): H 8.898 8.898 8.392 0.506 RESID 109 (D): N 119.804 119.804 121.010 -1.206 RESID 109 (D): HA 4.393 4.393 4.314 0.079 RESID 109 (D): C 179.848 179.848 178.723 1.125 RESID 109 (D): CA 57.483 57.483 57.972 -0.489 RESID 109 (D): CB 39.986 39.986 40.296 -0.310 RESID 109 (D): H 8.098 8.098 8.612 -0.514 RESID 110 (E): N 121.667 121.667 119.066 2.601 RESID 110 (E): HA 4.085 4.085 4.318 -0.233 RESID 110 (E): C 178.976 178.976 178.151 0.825 RESID 110 (E): CA 58.790 58.790 58.246 0.544 RESID 110 (E): CB 29.330 29.330 29.979 -0.649 RESID 110 (E): H 8.059 8.059 8.110 -0.051 RESID 111 (A): N 122.208 122.208 123.332 -1.124 RESID 111 (A): HA 3.758 3.758 4.200 -0.442 RESID 111 (A): C 178.605 178.605 179.470 -0.865 RESID 111 (A): CA 55.320 55.320 55.141 0.179 RESID 111 (A): CB 18.174 18.174 18.590 -0.416 RESID 111 (A): H 7.903 7.903 7.606 0.297 RESID 112 (V): N 116.429 116.429 118.182 -1.753 RESID 112 (V): HA 3.194 3.194 3.654 -0.460 RESID 112 (V): C 177.230 177.230 177.984 -0.754 RESID 112 (V): CA 67.154 67.154 66.800 0.354 RESID 112 (V): CB 31.538 31.538 31.031 0.507 RESID 112 (V): H 8.032 8.032 8.673 -0.641 RESID 113 (A): N 120.198 120.198 120.039 0.159 RESID 113 (A): HA 4.159 4.159 4.212 -0.053 RESID 113 (A): C 180.589 180.589 179.138 1.451 RESID 113 (A): CA 54.902 54.902 54.212 0.691 RESID 113 (A): CB 17.980 17.980 18.715 -0.735 RESID 113 (A): H 7.723 7.723 7.929 -0.206 RESID 114 (L): N 120.742 120.742 120.044 0.698 RESID 114 (L): HA 4.102 4.102 4.255 -0.153 RESID 114 (L): C 178.605 178.605 178.236 0.369 RESID 114 (L): CA 58.181 58.181 57.096 1.085 RESID 114 (L): CB 42.032 42.032 42.105 -0.073 RESID 114 (L): H 7.928 7.928 7.427 0.501 RESID 115 (V): N 119.478 119.478 119.173 0.305 RESID 115 (V): HA 3.250 3.250 3.488 -0.238 RESID 115 (V): C 177.548 177.548 177.609 -0.061 RESID 115 (V): CA 67.168 67.168 67.544 -0.376 RESID 115 (V): CB 30.760 30.760 31.538 -0.778 RESID 115 (V): H 7.846 7.846 8.219 -0.373 RESID 116 (E): N 117.570 117.570 117.066 0.504 RESID 116 (E): HA 3.809 3.809 4.044 -0.235 RESID 116 (E): C 179.557 179.557 178.512 1.045 RESID 116 (E): CA 59.974 59.974 58.457 1.517 RESID 116 (E): CB 29.084 29.084 29.071 0.013 RESID 116 (E): H 8.462 8.462 8.124 0.338 RESID 117 (R): N 120.263 120.263 119.926 0.337 RESID 117 (R): HA 4.109 4.109 4.117 -0.008 RESID 117 (R): C 178.500 178.500 178.015 0.485 RESID 117 (R): CA 59.411 59.411 59.479 -0.068 RESID 117 (R): CB 30.414 30.414 30.217 0.197 RESID 117 (R): H 8.090 8.090 7.537 0.553 RESID 118 (A): N 122.157 122.157 119.191 2.966 RESID 118 (A): HA 3.467 3.467 3.875 -0.408 RESID 118 (A): C 178.632 178.632 179.556 -0.924 RESID 118 (A): CA 54.739 54.739 53.691 1.048 RESID 118 (A): CB 18.280 18.280 18.427 -0.147 RESID 118 (A): H 8.005 8.005 7.160 0.845 RESID 119 (I): N 115.429 115.429 119.684 -4.255 RESID 119 (I): HA 3.706 3.706 3.802 -0.096 RESID 119 (I): C 177.442 177.442 177.832 -0.390 RESID 119 (I): CA 63.910 63.910 64.735 -0.825 RESID 119 (I): CB 37.939 37.939 37.487 0.452 RESID 119 (I): H 7.788 7.788 7.515 0.273 RESID 120 (S): N 114.902 114.902 114.474 0.428 RESID 120 (S): HA 4.285 4.285 4.079 0.206 RESID 120 (S): C 175.142 175.142 175.867 -0.725 RESID 120 (S): CA 59.871 59.871 60.757 -0.886 RESID 120 (S): CB 63.522 63.522 63.151 0.371 RESID 120 (S): H 7.881 7.881 8.371 -0.490 RESID 121 (H): N 119.927 119.927 120.299 -0.372 RESID 121 (H): HA 4.439 4.439 4.354 0.085 RESID 121 (H): C 174.957 174.957 175.950 -0.993 RESID 121 (H): CA 57.362 57.362 58.605 -1.243 RESID 121 (H): CB 29.496 29.496 30.218 -0.722 RESID 121 (H): H 7.960 7.960 8.023 -0.063 RESID 122 (Y): N 118.745 118.745 113.851 4.894 RESID 122 (Y): HA 4.455 4.455 4.683 -0.228 RESID 122 (Y): C 175.353 175.353 175.331 0.022 RESID 122 (Y): CA 58.528 58.528 57.355 1.173 RESID 122 (Y): CB 38.726 38.726 39.864 -1.138 RESID 122 (Y): H 7.776 7.776 7.327 0.449 RESID 123 (Q): N 121.424 121.424 118.794 2.630 RESID 123 (Q): HA 4.294 4.294 3.662 0.632 RESID 123 (Q): C 174.560 174.560 174.827 -0.267 RESID 123 (Q): CA 55.658 55.658 56.697 -1.039 RESID 123 (Q): CB 29.877 29.877 27.847 2.030 RESID 123 (Q): H 7.904 7.904 7.221 0.683 N HA C CA CB H RESID 3 (R): -0.238 -0.199 1.472 -0.212 0.045 0.268 RESID 4 (G): 1.140 ----- -2.191 0.714 ----- -0.171 RESID 5 (I): 0.722 0.816 0.880 -1.826 2.259 1.254 RESID 6 (V): -0.743 0.627 -0.414 -2.108 2.784 1.020 RESID 7 (W): -0.507 1.605 0.158 -1.790 2.626 0.063 RESID 8 (V): -2.100 0.714 -0.270 -1.396 1.700 0.437 RESID 9 (V): -2.399 0.845 -1.208 -3.065 1.631 0.597 RESID 10 (D): -0.316 -0.220 0.857 2.085 0.126 -0.012 RESID 11 (D): 4.066 -0.235 0.188 0.911 -1.538 0.625 RESID 12 (D): 4.300 0.013 0.931 -0.544 -3.321 2.721 RESID 13 (S): 3.124 -0.601 0.271 0.868 -1.030 0.313 RESID 14 (S): 0.313 -0.077 0.168 0.424 -0.308 0.720 RESID 15 (I): 0.815 0.196 -0.304 -2.561 -0.430 -1.349 RESID 16 (R): -1.722 -0.487 -1.283 2.386 0.281 -0.283 RESID 17 (W): -5.941 0.111 0.669 -1.431 0.140 0.274 RESID 18 (V): -0.171 0.974 1.440 -0.170 0.877 -0.228 RESID 19 (L): -0.125 0.195 -0.851 0.198 0.170 0.759 RESID 20 (E): 0.139 0.134 -0.514 1.022 -0.516 0.351 RESID 21 (R): -1.006 -0.037 1.928 -0.024 0.511 -0.618 RESID 22 (A): 0.287 0.004 1.223 0.450 -0.018 0.404 RESID 23 (L): -1.958 0.071 -0.315 -0.245 -1.500 0.100 RESID 24 (A): 1.723 0.638 3.444 0.108 -0.451 0.072 RESID 25 (G): 1.114 ----- -1.001 1.200 ----- 0.355 RESID 26 (A): -0.421 0.279 ----- -0.995 -0.610 -0.669 RESID 27 (G): 0.586 ----- -0.473 0.457 ----- -0.291 RESID 28 (L): -1.730 0.419 -0.893 -0.944 0.534 0.106 RESID 29 (T): -0.416 0.147 -0.546 -1.095 0.820 0.360 RESID 30 (C): 0.698 1.272 -0.270 -1.343 0.229 0.412 RESID 31 (T): 3.204 -0.055 0.213 0.262 -1.072 0.071 RESID 32 (T): 2.016 0.626 -0.156 -1.710 -0.058 0.496 RESID 33 (F): -3.384 0.066 -0.707 -2.057 3.416 0.199 RESID 34 (E): 2.859 0.111 0.166 -0.440 0.735 0.729 RESID 35 (N): -8.505 0.092 -0.760 0.718 1.153 -0.586 RESID 36 (G): -2.353 ----- -0.766 0.332 ----- 0.494 RESID 37 (N): 2.362 0.062 1.645 1.043 -0.146 0.359 RESID 38 (E): 0.155 0.149 0.477 -0.457 1.103 -0.062 RESID 39 (V): -1.017 -0.197 -1.173 -0.291 0.045 -0.527 RESID 40 (L): -2.692 0.080 1.451 -0.156 0.604 -0.269 RESID 41 (A): -0.185 0.229 1.563 -0.214 -0.032 -0.027 RESID 42 (A): 2.497 0.002 0.560 0.965 1.308 0.596 RESID 43 (L): -2.270 0.620 -2.402 -2.408 0.888 -0.090 RESID 44 (A): -0.995 0.192 -0.053 -0.231 0.015 -0.922 RESID 45 (S): -3.685 0.342 -1.520 -0.854 1.520 -0.243 RESID 46 (K): 3.470 0.031 -1.641 0.117 0.635 -0.333 RESID 47 (T): -3.697 -0.257 ----- -0.976 1.373 -0.562 RESID 48 (P): ----- 0.224 -2.880 -1.216 -2.045 ----- RESID 49 (D): -2.965 -0.330 0.379 2.175 -1.277 0.223 RESID 50 (V): -5.940 -0.035 -2.016 -1.500 2.417 -0.072 RESID 51 (L): -0.086 0.077 -2.074 -0.674 1.867 -0.341 RESID 52 (L): 3.672 0.177 -2.029 1.070 2.926 1.315 RESID 53 (S): -0.988 1.108 0.275 -2.786 1.616 1.330 RESID 54 (D): 2.658 0.193 -0.083 0.753 1.239 -0.461 RESID 55 (I): -0.587 -0.378 1.665 5.936 2.058 -0.439 RESID 56 (R): -4.407 -0.145 -1.327 1.044 -3.092 1.232 RESID 57 (M): 10.741 -0.193 ----- 1.625 4.521 -0.249 RESID 58 (P): ----- 0.010 -0.338 -0.833 -0.301 ----- RESID 59 (G): 4.910 ----- -0.652 -0.157 ----- 0.402 RESID 60 (M): 6.564 -0.215 -0.081 0.215 0.390 -0.033 RESID 61 (D): 11.233 0.138 1.769 -0.028 1.039 0.595 RESID 62 (G): 0.734 ----- 0.210 1.511 ----- 1.653 RESID 63 (L): -1.571 -0.025 1.121 0.365 -1.886 0.265 RESID 64 (A): 4.066 0.055 2.428 -0.020 -0.086 0.624 RESID 65 (L): 1.997 -0.234 -0.725 1.139 -0.858 0.458 RESID 66 (L): 0.663 -0.158 -1.119 1.316 0.028 0.426 RESID 67 (K): -1.557 0.060 0.455 0.650 0.274 -0.567 RESID 68 (Q): -1.741 -0.041 1.087 -0.088 -0.760 0.147 RESID 69 (I): 5.094 -0.300 0.100 1.166 -0.218 1.477 RESID 70 (K): 0.567 -0.236 -0.275 -0.427 -0.902 0.647 RESID 71 (Q): -2.800 -0.155 -1.266 0.703 -0.365 -0.171 RESID 72 (R): -2.304 0.184 -0.176 -0.985 2.243 -1.050 RESID 73 (H): 6.193 0.048 ----- -0.076 1.452 1.693 RESID 74 (P): ----- -0.173 0.527 0.741 0.239 ----- RESID 75 (M): -2.446 0.177 -0.386 -1.034 -0.961 0.803 RESID 76 (L): 7.102 -0.252 ----- 0.789 2.028 -0.104 RESID 77 (P): ----- 0.007 -0.559 0.167 -0.255 ----- RESID 78 (V): -0.367 0.750 1.012 -1.344 -1.230 0.156 RESID 79 (I): 5.966 -0.099 -0.569 0.055 -1.423 1.396 RESID 80 (I): 2.198 0.823 -1.407 -3.484 0.358 -0.270 RESID 81 (M): -4.409 0.775 0.074 -1.989 1.594 0.721 RESID 82 (T): -9.682 0.672 0.379 -0.539 -2.238 -0.973 RESID 83 (A): 5.564 0.037 -0.447 2.224 -1.103 0.385 RESID 84 (H): 5.116 0.325 0.449 -1.044 0.294 0.560 RESID 85 (S): -2.613 -0.253 0.148 -0.785 -0.527 0.308 RESID 86 (D): 0.769 0.337 -1.186 -2.024 0.406 -0.779 RESID 87 (L): 1.491 0.055 0.707 -0.358 0.133 0.335 RESID 88 (D): -1.877 0.157 0.453 -0.560 0.747 -0.206 RESID 89 (A): 2.121 -0.083 -0.230 0.768 0.393 0.172 RESID 90 (A): -0.486 -0.410 -0.368 0.509 -0.198 -0.284 RESID 91 (V): -0.934 -0.113 1.001 -0.324 -0.468 0.610 RESID 92 (S): -0.897 0.246 -0.622 -0.606 0.182 0.296 RESID 93 (A): -0.915 -0.183 -0.247 0.269 -0.656 -0.126 RESID 94 (Y): -0.675 0.165 1.451 0.929 0.136 0.680 RESID 95 (Q): 3.642 -0.079 -0.523 0.602 -0.296 0.925 RESID 96 (Q): -2.107 0.028 -1.023 -1.005 -0.861 -0.193 RESID 97 (G): -1.331 ----- 1.626 0.950 ----- -0.117 RESID 98 (A): 1.914 -0.159 -0.525 0.702 -1.404 0.606 RESID 99 (F): 3.019 -0.417 0.258 0.426 -1.104 1.113 RESID 100 (D): -3.121 -0.490 -0.621 -1.638 0.539 -0.453 RESID 101 (Y): 0.416 0.085 -1.759 -0.365 2.199 1.207 RESID 102 (L): -0.509 0.020 ----- -0.335 1.412 1.073 RESID 103 (P): ----- 0.121 0.689 -0.241 -0.392 ----- RESID 104 (K): -1.477 -0.465 ----- -0.118 2.478 -0.186 RESID 105 (P): ----- -0.276 -1.089 -0.830 2.365 ----- RESID 106 (F): -4.079 0.424 0.536 -2.295 -0.528 -0.247 RESID 107 (D): -0.660 -0.071 0.599 -0.245 0.895 0.406 RESID 108 (I): 5.078 0.005 -0.331 -0.681 0.473 0.506 RESID 109 (D): -1.206 0.079 1.125 -0.489 -0.310 -0.514 RESID 110 (E): 2.601 -0.233 0.825 0.544 -0.649 -0.051 RESID 111 (A): -1.124 -0.442 -0.865 0.179 -0.416 0.297 RESID 112 (V): -1.753 -0.460 -0.754 0.354 0.507 -0.641 RESID 113 (A): 0.159 -0.053 1.451 0.691 -0.735 -0.206 RESID 114 (L): 0.698 -0.153 0.369 1.085 -0.073 0.501 RESID 115 (V): 0.305 -0.238 -0.061 -0.376 -0.778 -0.373 RESID 116 (E): 0.504 -0.235 1.045 1.517 0.013 0.338 RESID 117 (R): 0.337 -0.008 0.485 -0.068 0.197 0.553 RESID 118 (A): 2.966 -0.408 -0.924 1.048 -0.147 0.845 RESID 119 (I): -4.255 -0.096 -0.390 -0.825 0.452 0.273 RESID 120 (S): 0.428 0.206 -0.725 -0.886 0.371 -0.490 RESID 121 (H): -0.372 0.085 -0.993 -1.243 -0.722 -0.063 RESID 122 (Y): 4.894 -0.228 0.022 1.173 -1.138 0.449 RESID 123 (Q): 2.630 0.632 -0.267 -1.039 2.030 0.683 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 115 Average Difference: -0.294 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 129 Average Difference: -0.087 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 115 Average Difference: 0.058 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 122 Average Difference: 0.129 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 115 Average Difference: -0.249 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 115 Average Difference: -0.226 +/- 0.636 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.132 0.321 RESID 2 (Q): C 174.930 174.930 174.038 0.892 RESID 2 (Q): CA 55.627 55.627 55.847 -0.220 RESID 2 (Q): CB 29.312 29.312 28.465 0.847 RESID 3 (R): N 121.349 121.349 120.122 1.227 RESID 3 (R): HA 4.390 4.390 4.448 -0.058 RESID 3 (R): C 175.723 175.723 173.938 1.785 RESID 3 (R): CA 56.041 56.041 55.922 0.119 RESID 3 (R): CB 31.395 31.395 32.817 -1.422 RESID 3 (R): H 8.451 8.451 8.191 0.260 RESID 4 (G): N 107.889 107.889 111.092 -3.203 RESID 4 (G): C 171.122 171.122 172.171 -1.049 RESID 4 (G): CA 45.333 45.333 45.107 0.226 RESID 4 (G): H 8.037 8.037 8.325 -0.288 RESID 5 (I): N 122.674 122.674 121.106 1.568 RESID 5 (I): HA 4.731 4.731 3.944 0.787 RESID 5 (I): C 175.459 175.459 174.833 0.626 RESID 5 (I): CA 60.614 60.614 62.724 -2.110 RESID 5 (I): CB 39.535 39.535 38.035 1.500 RESID 5 (I): H 9.605 9.605 8.486 1.119 RESID 6 (V): N 127.532 127.532 127.800 -0.268 RESID 6 (V): HA 4.892 4.892 4.350 0.542 RESID 6 (V): C 174.110 174.110 174.502 -0.392 RESID 6 (V): CA 59.255 59.255 61.357 -2.102 RESID 6 (V): CB 34.530 34.530 33.281 1.249 RESID 6 (V): H 9.135 9.135 8.136 0.999 RESID 7 (W): N 127.409 127.409 127.424 -0.015 RESID 7 (W): HA 6.447 6.447 5.169 1.278 RESID 7 (W): C 175.089 175.089 175.275 -0.186 RESID 7 (W): CA 52.797 52.797 54.611 -1.814 RESID 7 (W): CB 33.255 33.255 30.526 2.729 RESID 7 (W): H 8.544 8.544 8.593 -0.049 RESID 8 (V): N 122.270 122.270 123.437 -1.167 RESID 8 (V): HA 5.135 5.135 4.445 0.690 RESID 8 (V): C 173.820 173.820 173.974 -0.154 RESID 8 (V): CA 60.457 60.457 61.742 -1.285 RESID 8 (V): CB 35.893 35.893 34.082 1.811 RESID 8 (V): H 8.643 8.643 8.640 0.003 RESID 9 (V): N 126.806 126.806 128.446 -1.640 RESID 9 (V): HA 5.192 5.192 4.207 0.985 RESID 9 (V): C 172.550 172.550 173.950 -1.400 RESID 9 (V): CA 58.384 58.384 61.748 -3.364 RESID 9 (V): CB 34.135 34.135 32.418 1.717 RESID 9 (V): H 9.113 9.113 8.607 0.506 RESID 10 (D): N 125.011 125.011 125.682 -0.671 RESID 10 (D): HA 4.554 4.554 4.802 -0.248 RESID 10 (D): C 174.877 174.877 174.359 0.518 RESID 10 (D): CA 55.066 55.066 52.893 2.173 RESID 10 (D): CB 44.131 44.131 43.538 0.593 RESID 10 (D): H 7.881 7.881 8.002 -0.121 RESID 11 (D): N 124.048 124.048 120.028 4.020 RESID 11 (D): HA 4.613 4.613 4.726 -0.113 RESID 11 (D): C 175.089 175.089 174.585 0.504 RESID 11 (D): CA 55.346 55.346 53.396 1.950 RESID 11 (D): CB 39.583 39.583 39.196 0.388 RESID 11 (D): H 9.166 9.166 8.635 0.531 RESID 12 (D): N 125.165 125.165 121.325 3.840 RESID 12 (D): HA 4.757 4.757 4.767 -0.010 RESID 12 (D): C 176.993 176.993 176.245 0.748 RESID 12 (D): CA 53.112 53.112 54.114 -1.002 RESID 12 (D): CB 41.072 41.072 44.738 -3.666 RESID 12 (D): H 10.290 10.290 7.660 2.630 RESID 13 (S): N 123.818 123.818 120.092 3.726 RESID 13 (S): HA 3.719 3.719 4.288 -0.569 RESID 13 (S): C 176.146 176.146 175.842 0.304 RESID 13 (S): CA 61.341 61.341 60.423 0.918 RESID 13 (S): CB 62.638 62.638 63.568 -0.930 RESID 13 (S): H 8.993 8.993 8.563 0.430 RESID 14 (S): N 118.714 118.714 117.146 1.568 RESID 14 (S): HA 4.322 4.322 4.532 -0.210 RESID 14 (S): C 176.411 176.411 176.045 0.366 RESID 14 (S): CA 61.717 61.717 60.852 0.865 RESID 14 (S): CB 62.554 62.554 62.986 -0.432 RESID 14 (S): H 8.499 8.499 8.041 0.458 RESID 15 (I): N 122.822 122.822 121.051 1.771 RESID 15 (I): HA 3.972 3.972 3.765 0.207 RESID 15 (I): C 177.786 177.786 178.413 -0.627 RESID 15 (I): CA 60.784 60.784 63.491 -2.707 RESID 15 (I): CB 36.016 36.016 36.530 -0.514 RESID 15 (I): H 7.011 7.011 7.907 -0.896 RESID 16 (R): N 116.580 116.580 118.168 -1.588 RESID 16 (R): HA 3.711 3.711 4.133 -0.422 RESID 16 (R): C 177.336 177.336 178.583 -1.247 RESID 16 (R): CA 61.632 61.632 59.572 2.059 RESID 16 (R): CB 30.520 30.520 30.438 0.082 RESID 16 (R): H 7.370 7.370 7.826 -0.456 RESID 17 (W): N 116.893 116.893 122.131 -5.238 RESID 17 (W): HA 4.481 4.481 4.510 -0.029 RESID 17 (W): C 178.394 178.394 178.078 0.316 RESID 17 (W): CA 60.482 60.482 60.533 -0.052 RESID 17 (W): CB 29.372 29.372 29.496 -0.124 RESID 17 (W): H 8.020 8.020 7.511 0.509 RESID 18 (V): N 116.799 116.799 117.556 -0.757 RESID 18 (V): HA 3.662 3.662 2.707 0.955 RESID 18 (V): C 179.161 179.161 177.745 1.416 RESID 18 (V): CA 65.858 65.858 65.338 0.520 RESID 18 (V): CB 31.792 31.792 30.265 1.527 RESID 18 (V): H 8.085 8.085 8.593 -0.508 RESID 19 (L): N 119.595 119.595 120.739 -1.144 RESID 19 (L): HA 4.083 4.083 3.834 0.249 RESID 19 (L): C 177.759 177.759 178.656 -0.897 RESID 19 (L): CA 57.971 57.971 57.878 0.093 RESID 19 (L): CB 41.863 41.863 41.502 0.361 RESID 19 (L): H 8.035 8.035 7.372 0.663 RESID 20 (E): N 120.318 120.318 119.352 0.966 RESID 20 (E): HA 4.007 4.007 3.871 0.136 RESID 20 (E): C 178.500 178.500 179.270 -0.770 RESID 20 (E): CA 60.567 60.567 59.278 1.289 RESID 20 (E): CB 29.073 29.073 29.372 -0.299 RESID 20 (E): H 8.417 8.417 7.603 0.814 RESID 21 (R): N 115.981 115.981 117.510 -1.529 RESID 21 (R): HA 3.898 3.898 3.920 -0.022 RESID 21 (R): C 179.769 179.769 178.036 1.733 RESID 21 (R): CA 58.491 58.491 58.675 -0.184 RESID 21 (R): CB 29.966 29.966 29.756 0.210 RESID 21 (R): H 7.579 7.579 7.747 -0.168 RESID 22 (A): N 122.267 122.267 121.703 0.564 RESID 22 (A): HA 4.110 4.110 4.223 -0.113 RESID 22 (A): C 180.456 180.456 179.677 0.779 RESID 22 (A): CA 54.643 54.643 54.449 0.194 RESID 22 (A): CB 19.225 19.225 18.723 0.502 RESID 22 (A): H 7.933 7.933 7.635 0.298 RESID 23 (L): N 118.139 118.139 119.792 -1.653 RESID 23 (L): HA 4.005 4.005 3.884 0.121 RESID 23 (L): C 178.843 178.843 179.412 -0.569 RESID 23 (L): CA 57.765 57.765 57.891 -0.126 RESID 23 (L): CB 39.919 39.919 41.409 -1.490 RESID 23 (L): H 8.855 8.855 8.451 0.404 RESID 24 (A): N 122.164 122.164 119.659 2.505 RESID 24 (A): HA 4.665 4.665 4.059 0.606 RESID 24 (A): C 183.206 183.206 179.495 3.711 RESID 24 (A): CA 54.812 54.812 54.438 0.374 RESID 24 (A): CB 17.820 17.820 18.338 -0.518 RESID 24 (A): H 8.238 8.238 7.966 0.272 RESID 25 (G): N 106.903 106.903 105.772 1.131 RESID 25 (G): C 174.375 174.375 175.353 -0.978 RESID 25 (G): CA 46.550 46.550 45.642 0.908 RESID 25 (G): H 7.907 7.907 7.686 0.221 RESID 26 (A): N 121.832 121.832 122.031 -0.199 RESID 26 (A): HA 4.505 4.505 4.510 -0.005 RESID 26 (A): CA 51.585 51.585 51.793 -0.208 RESID 26 (A): CB 18.799 18.799 19.280 -0.482 RESID 26 (A): H 7.316 7.316 8.025 -0.709 RESID 27 (G): N 106.146 106.146 106.811 -0.665 RESID 27 (G): C 174.057 174.057 174.542 -0.485 RESID 27 (G): CA 45.333 45.333 45.204 0.129 RESID 27 (G): H 7.868 7.868 7.963 -0.095 RESID 28 (L): N 120.273 120.273 121.439 -1.166 RESID 28 (L): HA 4.575 4.575 4.209 0.366 RESID 28 (L): C 175.988 175.988 177.293 -1.305 RESID 28 (L): CA 53.881 53.881 54.953 -1.072 RESID 28 (L): CB 42.540 42.540 42.173 0.367 RESID 28 (L): H 7.659 7.659 7.550 0.109 RESID 29 (T): N 118.173 118.173 119.412 -1.239 RESID 29 (T): HA 4.346 4.346 4.141 0.205 RESID 29 (T): C 173.344 173.344 173.696 -0.352 RESID 29 (T): CA 62.598 62.598 63.706 -1.108 RESID 29 (T): CB 69.423 69.423 68.848 0.575 RESID 29 (T): H 8.562 8.562 8.140 0.422 RESID 30 (C): N 128.450 128.450 128.116 0.334 RESID 30 (C): HA 6.012 6.012 4.617 1.395 RESID 30 (C): C 173.978 173.978 173.814 0.164 RESID 30 (C): CA 56.424 56.424 58.205 -1.781 RESID 30 (C): CB 29.615 29.615 28.451 1.164 RESID 30 (C): H 9.035 9.035 8.731 0.304 RESID 31 (T): N 126.377 126.377 124.321 2.056 RESID 31 (T): HA 4.442 4.442 4.585 -0.143 RESID 31 (T): C 172.683 172.683 172.941 -0.258 RESID 31 (T): CA 61.956 61.956 61.431 0.525 RESID 31 (T): CB 70.624 70.624 71.555 -0.931 RESID 31 (T): H 8.510 8.510 8.469 0.041 RESID 32 (T): N 115.988 115.988 112.770 3.218 RESID 32 (T): HA 5.454 5.454 4.774 0.680 RESID 32 (T): C 172.259 172.259 172.530 -0.271 RESID 32 (T): CA 59.101 59.101 60.879 -1.778 RESID 32 (T): CB 71.173 71.173 71.460 -0.287 RESID 32 (T): H 8.301 8.301 7.608 0.693 RESID 33 (F): N 117.690 117.690 118.519 -0.829 RESID 33 (F): HA 4.723 4.723 4.696 0.027 RESID 33 (F): C 174.507 174.507 175.661 -1.154 RESID 33 (F): CA 56.504 56.504 58.209 -1.705 RESID 33 (F): CB 43.589 43.589 42.124 1.465 RESID 33 (F): H 8.834 8.834 8.489 0.345 RESID 34 (E): N 118.296 118.296 117.723 0.573 RESID 34 (E): HA 4.451 4.451 4.154 0.297 RESID 34 (E): C 174.957 174.957 174.668 0.289 RESID 34 (E): CA 56.661 56.661 58.897 -2.236 RESID 34 (E): CB 31.792 31.792 28.976 2.816 RESID 34 (E): H 9.096 9.096 8.812 0.284 RESID 35 (N): N 108.486 108.486 115.896 -7.410 RESID 35 (N): HA 4.960 4.960 5.049 -0.089 RESID 35 (N): C 175.353 175.353 176.930 -1.577 RESID 35 (N): CA 52.364 52.364 51.632 0.732 RESID 35 (N): CB 40.932 40.932 39.999 0.933 RESID 35 (N): H 7.286 7.286 7.936 -0.650 RESID 36 (G): N 105.329 105.329 109.073 -3.744 RESID 36 (G): C 174.586 174.586 175.212 -0.626 RESID 36 (G): CA 47.533 47.533 47.003 0.530 RESID 36 (G): H 9.369 9.369 8.959 0.410 RESID 37 (N): N 120.396 120.396 117.899 2.497 RESID 37 (N): HA 4.362 4.362 4.299 0.063 RESID 37 (N): C 178.791 178.791 177.111 1.680 RESID 37 (N): CA 56.843 56.843 55.958 0.885 RESID 37 (N): CB 37.716 37.716 38.207 -0.491 RESID 37 (N): H 8.440 8.440 8.285 0.155 RESID 38 (E): N 119.334 119.334 119.507 -0.173 RESID 38 (E): HA 4.058 4.058 4.114 -0.056 RESID 38 (E): C 179.372 179.372 179.019 0.353 RESID 38 (E): CA 58.790 58.790 59.371 -0.581 RESID 38 (E): CB 30.692 30.692 29.811 0.881 RESID 38 (E): H 8.063 8.063 8.138 -0.075 RESID 39 (V): N 119.047 119.047 119.796 -0.749 RESID 39 (V): HA 2.599 2.599 2.593 0.006 RESID 39 (V): C 176.807 176.807 177.685 -0.878 RESID 39 (V): CA 65.222 65.222 65.716 -0.494 RESID 39 (V): CB 31.078 31.078 30.703 0.375 RESID 39 (V): H 6.844 6.844 7.326 -0.482 RESID 40 (L): N 118.385 118.385 121.796 -3.411 RESID 40 (L): HA 3.929 3.929 3.966 -0.037 RESID 40 (L): C 179.584 179.584 178.267 1.317 RESID 40 (L): CA 57.943 57.943 58.173 -0.230 RESID 40 (L): CB 40.932 40.932 40.196 0.736 RESID 40 (L): H 7.715 7.715 7.773 -0.058 RESID 41 (A): N 120.091 120.091 120.718 -0.627 RESID 41 (A): HA 4.158 4.158 3.963 0.195 RESID 41 (A): C 180.562 180.562 179.697 0.865 RESID 41 (A): CA 54.717 54.717 55.021 -0.304 RESID 41 (A): CB 17.853 17.853 18.023 -0.170 RESID 41 (A): H 7.671 7.671 7.939 -0.268 RESID 42 (A): N 122.650 122.650 120.518 2.132 RESID 42 (A): HA 4.221 4.221 4.289 -0.068 RESID 42 (A): C 180.166 180.166 179.565 0.601 RESID 42 (A): CA 54.974 54.974 54.285 0.689 RESID 42 (A): CB 19.488 19.488 18.346 1.142 RESID 42 (A): H 7.573 7.573 7.331 0.242 RESID 43 (L): N 119.321 119.321 121.718 -2.397 RESID 43 (L): HA 5.260 5.260 4.524 0.736 RESID 43 (L): C 177.389 177.389 179.869 -2.480 RESID 43 (L): CA 55.446 55.446 58.062 -2.616 RESID 43 (L): CB 42.879 42.879 41.825 1.054 RESID 43 (L): H 8.289 8.289 8.452 -0.163 RESID 44 (A): N 118.995 118.995 119.395 -0.400 RESID 44 (A): HA 4.232 4.232 3.987 0.245 RESID 44 (A): C 178.738 178.738 178.555 0.183 RESID 44 (A): CA 54.353 54.353 54.768 -0.415 RESID 44 (A): CB 18.674 18.674 18.733 -0.059 RESID 44 (A): H 7.307 7.307 8.083 -0.776 RESID 45 (S): N 108.530 108.530 112.329 -3.799 RESID 45 (S): HA 4.761 4.761 4.340 0.421 RESID 45 (S): C 173.344 173.344 175.305 -1.961 RESID 45 (S): CA 58.682 58.682 60.366 -1.684 RESID 45 (S): CB 65.446 65.446 63.827 1.619 RESID 45 (S): H 7.772 7.772 7.999 -0.227 RESID 46 (K): N 122.965 122.965 116.837 6.128 RESID 46 (K): HA 4.608 4.608 4.664 -0.056 RESID 46 (K): C 172.815 172.815 174.262 -1.447 RESID 46 (K): CA 55.601 55.601 55.458 0.143 RESID 46 (K): CB 36.399 36.399 36.687 -0.288 RESID 46 (K): H 8.096 8.096 8.579 -0.483 RESID 47 (T): N 111.524 111.524 113.469 -1.945 RESID 47 (T): HA 4.307 4.307 4.420 -0.113 RESID 47 (T): CA 57.896 57.896 57.807 0.089 RESID 47 (T): CB 70.570 70.570 69.039 1.531 RESID 47 (T): H 7.708 7.708 8.106 -0.398 RESID 48 (P): HA 3.944 3.944 3.909 0.035 RESID 48 (P): C 173.079 173.079 175.798 -2.719 RESID 48 (P): CA 60.922 60.922 61.988 -1.066 RESID 48 (P): CB 30.353 30.353 32.249 -1.897 RESID 49 (D): N 115.001 115.001 118.921 -3.920 RESID 49 (D): HA 4.460 4.460 4.595 -0.135 RESID 49 (D): C 175.591 175.591 176.019 -0.428 RESID 49 (D): CA 56.504 56.504 55.309 1.195 RESID 49 (D): CB 42.625 42.625 43.201 -0.576 RESID 49 (D): H 8.535 8.535 8.092 0.443 RESID 50 (V): N 111.832 111.832 118.491 -6.659 RESID 50 (V): HA 4.316 4.316 4.380 -0.064 RESID 50 (V): C 171.572 171.572 174.428 -2.856 RESID 50 (V): CA 60.398 60.398 61.277 -0.879 RESID 50 (V): CB 34.650 34.650 32.432 2.218 RESID 50 (V): H 7.194 7.194 7.252 -0.058 RESID 51 (L): N 127.785 127.785 126.879 0.906 RESID 51 (L): HA 5.376 5.376 5.189 0.187 RESID 51 (L): C 173.264 173.264 175.282 -2.018 RESID 51 (L): CA 53.137 53.137 53.735 -0.598 RESID 51 (L): CB 46.680 46.680 44.783 1.897 RESID 51 (L): H 8.049 8.049 8.288 -0.239 RESID 52 (L): N 128.943 128.943 125.713 3.230 RESID 52 (L): HA 5.312 5.312 5.070 0.242 RESID 52 (L): C 174.692 174.692 176.731 -2.039 RESID 52 (L): CA 54.313 54.313 53.442 0.871 RESID 52 (L): CB 43.961 43.961 40.872 3.089 RESID 52 (L): H 9.278 9.278 8.048 1.230 RESID 53 (S): N 116.717 116.717 118.620 -1.903 RESID 53 (S): HA 5.395 5.395 4.232 1.163 RESID 53 (S): C 173.608 173.608 173.212 0.396 RESID 53 (S): CA 56.226 56.226 59.224 -2.998 RESID 53 (S): CB 65.753 65.753 64.563 1.190 RESID 53 (S): H 9.256 9.256 7.998 1.258 RESID 54 (D): N 127.909 127.909 123.495 4.414 RESID 54 (D): HA 5.622 5.622 5.341 0.281 RESID 54 (D): C 175.723 175.723 175.222 0.501 RESID 54 (D): CA 53.268 53.268 52.577 0.692 RESID 54 (D): CB 44.386 44.386 43.622 0.764 RESID 54 (D): H 8.219 8.219 8.480 -0.261 RESID 55 (I): N 117.015 117.015 118.791 -1.776 RESID 55 (I): HA 4.116 4.116 4.564 -0.448 RESID 55 (I): C 176.913 176.913 174.900 2.013 RESID 55 (I): CA 65.290 65.290 59.645 5.644 RESID 55 (I): CB 38.487 38.487 36.609 1.878 RESID 55 (I): H 7.812 7.812 8.348 -0.536 RESID 56 (R): N 117.365 117.365 123.400 -6.035 RESID 56 (R): HA 4.379 4.379 4.451 -0.072 RESID 56 (R): C 172.788 172.788 174.105 -1.317 RESID 56 (R): CA 57.034 57.034 56.398 0.636 RESID 56 (R): CB 27.600 27.600 30.844 -3.244 RESID 56 (R): H 8.991 8.991 7.714 1.277 RESID 57 (M): N 129.539 129.539 118.664 10.875 RESID 57 (M): HA 4.767 4.767 5.055 -0.288 RESID 57 (M): CA 53.641 53.641 53.278 0.363 RESID 57 (M): CB 36.484 36.484 34.011 2.473 RESID 57 (M): H 7.501 7.501 7.880 -0.379 RESID 58 (P): HA 4.379 4.379 4.410 -0.031 RESID 58 (P): C 177.495 177.495 178.021 -0.526 RESID 58 (P): CA 63.104 63.104 63.895 -0.791 RESID 58 (P): CB 31.922 31.922 32.183 -0.261 RESID 59 (G): N 112.312 112.312 108.242 4.070 RESID 59 (G): C 173.793 173.793 174.737 -0.944 RESID 59 (G): CA 46.430 46.430 46.349 0.081 RESID 59 (G): H 8.656 8.656 8.551 0.105 RESID 60 (M): N 124.343 124.343 118.176 6.167 RESID 60 (M): HA 4.344 4.344 4.606 -0.262 RESID 60 (M): C 174.190 174.190 174.995 -0.805 RESID 60 (M): CA 55.871 55.871 55.678 0.193 RESID 60 (M): CB 34.955 34.955 34.292 0.663 RESID 60 (M): H 7.778 7.778 8.297 -0.519 RESID 61 (D): N 124.993 124.993 115.571 9.422 RESID 61 (D): HA 4.870 4.870 4.714 0.156 RESID 61 (D): C 176.966 176.966 174.990 1.976 RESID 61 (D): CA 53.490 53.490 53.738 -0.248 RESID 61 (D): CB 42.347 42.347 41.418 0.929 RESID 61 (D): H 8.378 8.378 7.808 0.570 RESID 62 (G): N 105.163 105.163 105.366 -0.203 RESID 62 (G): C 175.935 175.935 175.614 0.321 RESID 62 (G): CA 46.755 46.755 45.194 1.560 RESID 62 (G): H 10.153 10.153 8.656 1.497 RESID 63 (L): N 120.509 120.509 121.419 -0.910 RESID 63 (L): HA 4.293 4.293 4.212 0.081 RESID 63 (L): C 179.293 179.293 177.979 1.314 RESID 63 (L): CA 57.148 57.148 56.621 0.527 RESID 63 (L): CB 40.053 40.053 41.960 -1.907 RESID 63 (L): H 8.119 8.119 7.945 0.174 RESID 64 (A): N 126.234 126.234 122.350 3.884 RESID 64 (A): HA 4.112 4.112 4.047 0.065 RESID 64 (A): C 181.223 181.223 178.769 2.454 RESID 64 (A): CA 54.802 54.802 54.838 -0.036 RESID 64 (A): CB 18.133 18.133 18.191 -0.058 RESID 64 (A): H 8.303 8.303 7.652 0.651 RESID 65 (L): N 120.067 120.067 118.117 1.950 RESID 65 (L): HA 4.044 4.044 4.223 -0.179 RESID 65 (L): C 177.548 177.548 178.268 -0.720 RESID 65 (L): CA 58.197 58.197 57.123 1.074 RESID 65 (L): CB 41.727 41.727 42.520 -0.793 RESID 65 (L): H 8.398 8.398 7.917 0.481 RESID 66 (L): N 120.890 120.890 119.595 1.295 RESID 66 (L): HA 3.848 3.848 3.972 -0.124 RESID 66 (L): C 177.230 177.230 178.402 -1.172 RESID 66 (L): CA 58.736 58.736 57.312 1.423 RESID 66 (L): CB 41.803 41.803 41.826 -0.023 RESID 66 (L): H 8.203 8.203 7.619 0.584 RESID 67 (K): N 116.919 116.919 118.083 -1.164 RESID 67 (K): HA 4.004 4.004 3.953 0.051 RESID 67 (K): C 179.452 179.452 178.554 0.898 RESID 67 (K): CA 59.733 59.733 58.726 1.007 RESID 67 (K): CB 32.415 32.415 32.113 0.302 RESID 67 (K): H 7.667 7.667 8.070 -0.403 RESID 68 (Q): N 116.851 116.851 118.979 -2.128 RESID 68 (Q): HA 4.046 4.046 4.028 0.018 RESID 68 (Q): C 179.319 179.319 177.929 1.390 RESID 68 (Q): CA 58.820 58.820 59.052 -0.232 RESID 68 (Q): CB 28.660 28.660 29.061 -0.401 RESID 68 (Q): H 7.677 7.677 7.464 0.213 RESID 69 (I): N 120.670 120.670 115.910 4.760 RESID 69 (I): HA 3.564 3.564 3.169 0.395 RESID 69 (I): C 177.786 177.786 178.012 -0.226 RESID 69 (I): CA 65.381 65.381 63.910 1.471 RESID 69 (I): CB 37.186 37.186 37.002 0.184 RESID 69 (I): H 8.918 8.918 7.447 1.471 RESID 70 (K): N 118.002 118.002 119.639 -1.637 RESID 70 (K): HA 3.936 3.936 3.951 -0.015 RESID 70 (K): C 177.944 177.944 178.022 -0.078 RESID 70 (K): CA 57.351 57.351 58.752 -1.401 RESID 70 (K): CB 31.440 31.440 31.990 -0.550 RESID 70 (K): H 8.592 8.592 7.418 1.174 RESID 71 (Q): N 114.891 114.891 114.859 0.032 RESID 71 (Q): HA 4.063 4.063 4.219 -0.156 RESID 71 (Q): C 177.019 177.019 177.596 -0.577 RESID 71 (Q): CA 58.007 58.007 56.868 1.139 RESID 71 (Q): CB 29.168 29.168 29.423 -0.255 RESID 71 (Q): H 7.266 7.266 7.695 -0.429 RESID 72 (R): N 116.364 116.364 119.924 -3.560 RESID 72 (R): HA 4.130 4.130 4.229 -0.099 RESID 72 (R): C 175.803 175.803 176.333 -0.530 RESID 72 (R): CA 57.174 57.174 57.636 -0.462 RESID 72 (R): CB 32.638 32.638 31.427 1.211 RESID 72 (R): H 7.254 7.254 8.016 -0.762 RESID 73 (H): N 116.981 116.981 111.439 5.542 RESID 73 (H): HA 4.994 4.994 4.975 0.019 RESID 73 (H): CA 53.252 53.252 53.103 0.149 RESID 73 (H): CB 31.026 31.026 29.298 1.728 RESID 73 (H): H 8.828 8.828 7.510 1.318 RESID 74 (P): HA 4.435 4.435 4.329 0.106 RESID 74 (P): C 178.156 178.156 177.089 1.067 RESID 74 (P): CA 65.284 65.284 64.154 1.130 RESID 74 (P): CB 32.130 32.130 32.062 0.068 RESID 75 (M): N 114.676 114.676 116.335 -1.659 RESID 75 (M): HA 4.587 4.587 4.509 0.078 RESID 75 (M): C 176.067 176.067 175.601 0.466 RESID 75 (M): CA 54.304 54.304 56.598 -2.294 RESID 75 (M): CB 31.623 31.623 33.064 -1.441 RESID 75 (M): H 8.648 8.648 8.013 0.635 RESID 76 (L): N 125.720 125.720 121.622 4.098 RESID 76 (L): HA 4.293 4.293 4.347 -0.054 RESID 76 (L): CA 53.472 53.472 52.060 1.412 RESID 76 (L): CB 43.540 43.540 42.396 1.144 RESID 76 (L): H 7.342 7.342 7.366 -0.024 RESID 77 (P): HA 4.440 4.440 4.468 -0.028 RESID 77 (P): C 175.062 175.062 175.323 -0.261 RESID 77 (P): CA 62.841 62.841 62.724 0.117 RESID 77 (P): CB 31.903 31.903 31.758 0.145 RESID 78 (V): N 123.116 123.116 123.038 0.078 RESID 78 (V): HA 5.093 5.093 4.245 0.848 RESID 78 (V): C 175.776 175.776 174.823 0.953 RESID 78 (V): CA 60.083 60.083 61.114 -1.031 RESID 78 (V): CB 34.245 34.245 35.318 -1.073 RESID 78 (V): H 8.369 8.369 8.153 0.216 RESID 79 (I): N 129.166 129.166 122.149 7.017 RESID 79 (I): HA 4.499 4.499 4.552 -0.053 RESID 79 (I): C 174.295 174.295 174.734 -0.439 RESID 79 (I): CA 60.030 60.030 59.829 0.201 RESID 79 (I): CB 40.222 40.222 41.093 -0.871 RESID 79 (I): H 9.436 9.436 8.355 1.081 RESID 80 (I): N 128.234 128.234 124.453 3.781 RESID 80 (I): HA 5.253 5.253 4.382 0.871 RESID 80 (I): C 173.449 173.449 174.257 -0.808 RESID 80 (I): CA 56.265 56.265 59.879 -3.614 RESID 80 (I): CB 38.176 38.176 37.937 0.239 RESID 80 (I): H 7.920 7.920 8.334 -0.414 RESID 81 (M): N 124.079 124.079 128.122 -4.043 RESID 81 (M): HA 5.489 5.489 4.633 0.856 RESID 81 (M): C 173.820 173.820 173.748 0.072 RESID 81 (M): CA 52.889 52.889 54.728 -1.839 RESID 81 (M): CB 36.663 36.663 34.887 1.776 RESID 81 (M): H 9.028 9.028 8.656 0.372 RESID 82 (T): N 108.434 108.434 118.000 -9.566 RESID 82 (T): HA 5.134 5.134 4.575 0.559 RESID 82 (T): C 172.550 172.550 172.245 0.305 RESID 82 (T): CA 60.642 60.642 60.702 -0.060 RESID 82 (T): CB 68.843 68.843 70.550 -1.707 RESID 82 (T): H 7.098 7.098 8.012 -0.914 RESID 83 (A): N 128.991 128.991 122.235 6.756 RESID 83 (A): HA 4.678 4.678 4.793 -0.115 RESID 83 (A): C 177.812 177.812 177.382 0.430 RESID 83 (A): CA 52.457 52.457 50.963 1.494 RESID 83 (A): CB 19.396 19.396 20.969 -1.573 RESID 83 (A): H 8.590 8.590 8.162 0.428 RESID 84 (H): N 121.904 121.904 113.994 7.910 RESID 84 (H): HA 4.576 4.576 4.299 0.277 RESID 84 (H): C 175.512 175.512 176.368 -0.856 RESID 84 (H): CA 56.674 56.674 57.926 -1.252 RESID 84 (H): CB 29.589 29.589 29.667 -0.078 RESID 84 (H): H 8.865 8.865 8.827 0.038 RESID 85 (S): N 114.679 114.679 114.835 -0.156 RESID 85 (S): HA 4.303 4.303 3.963 0.340 RESID 85 (S): C 174.560 174.560 174.199 0.361 RESID 85 (S): CA 58.970 58.970 58.631 0.339 RESID 85 (S): CB 62.829 62.829 63.075 -0.246 RESID 85 (S): H 8.016 8.016 7.511 0.505 RESID 86 (D): N 122.325 122.325 123.137 -0.812 RESID 86 (D): HA 4.761 4.761 4.340 0.421 RESID 86 (D): C 176.094 176.094 176.929 -0.835 RESID 86 (D): CA 53.627 53.627 55.452 -1.825 RESID 86 (D): CB 40.942 40.942 40.337 0.605 RESID 86 (D): H 8.054 8.054 8.618 -0.564 RESID 87 (L): N 122.041 122.041 120.076 1.965 RESID 87 (L): HA 4.069 4.069 4.015 0.054 RESID 87 (L): C 177.892 177.892 177.387 0.505 RESID 87 (L): CA 57.182 57.182 57.185 -0.003 RESID 87 (L): CB 42.015 42.015 41.761 0.254 RESID 87 (L): H 8.005 8.005 7.859 0.146 RESID 88 (D): N 118.050 118.050 119.716 -1.666 RESID 88 (D): HA 4.370 4.370 4.260 0.110 RESID 88 (D): C 178.103 178.103 177.534 0.569 RESID 88 (D): CA 56.342 56.342 57.555 -1.213 RESID 88 (D): CB 40.280 40.280 40.290 -0.010 RESID 88 (D): H 8.243 8.243 8.446 -0.203 RESID 89 (A): N 122.780 122.780 121.765 1.015 RESID 89 (A): HA 4.038 4.038 3.972 0.066 RESID 89 (A): C 178.526 178.526 178.608 -0.082 RESID 89 (A): CA 54.655 54.655 54.278 0.377 RESID 89 (A): CB 18.809 18.809 18.471 0.338 RESID 89 (A): H 7.890 7.890 7.790 0.100 RESID 90 (A): N 120.040 120.040 120.826 -0.786 RESID 90 (A): HA 3.254 3.254 3.753 -0.499 RESID 90 (A): C 178.976 178.976 179.481 -0.505 RESID 90 (A): CA 55.050 55.050 54.711 0.339 RESID 90 (A): CB 17.725 17.725 17.931 -0.206 RESID 90 (A): H 7.513 7.513 7.978 -0.465 RESID 91 (V): N 116.635 116.635 117.424 -0.789 RESID 91 (V): HA 3.637 3.637 3.818 -0.181 RESID 91 (V): C 178.632 178.632 177.960 0.672 RESID 91 (V): CA 65.971 65.971 65.839 0.132 RESID 91 (V): CB 31.623 31.623 31.712 -0.089 RESID 91 (V): H 7.877 7.877 7.394 0.483 RESID 92 (S): N 115.439 115.439 115.465 -0.026 RESID 92 (S): HA 4.215 4.215 4.087 0.128 RESID 92 (S): C 175.961 175.961 176.467 -0.506 RESID 92 (S): CA 61.401 61.401 61.640 -0.239 RESID 92 (S): CB 62.966 62.966 62.828 0.138 RESID 92 (S): H 7.912 7.912 7.646 0.266 RESID 93 (A): N 122.647 122.647 123.612 -0.965 RESID 93 (A): HA 3.786 3.786 3.993 -0.207 RESID 93 (A): C 179.293 179.293 179.692 -0.399 RESID 93 (A): CA 55.172 55.172 55.207 -0.035 RESID 93 (A): CB 17.161 17.161 17.809 -0.648 RESID 93 (A): H 8.199 8.199 8.285 -0.086 RESID 94 (Y): N 117.796 117.796 118.492 -0.696 RESID 94 (Y): HA 4.283 4.283 4.117 0.166 RESID 94 (Y): C 179.954 179.954 178.430 1.524 RESID 94 (Y): CA 61.216 61.216 60.961 0.256 RESID 94 (Y): CB 37.716 37.716 37.752 -0.036 RESID 94 (Y): H 8.065 8.065 7.484 0.581 RESID 95 (Q): N 120.057 120.057 116.283 3.774 RESID 95 (Q): HA 4.005 4.005 4.093 -0.088 RESID 95 (Q): C 177.680 177.680 178.220 -0.540 RESID 95 (Q): CA 58.471 58.471 58.000 0.471 RESID 95 (Q): CB 28.334 28.334 28.648 -0.314 RESID 95 (Q): H 8.513 8.513 7.680 0.833 RESID 96 (Q): N 115.323 115.323 117.241 -1.918 RESID 96 (Q): HA 4.321 4.321 4.303 0.018 RESID 96 (Q): C 175.538 175.538 176.564 -1.026 RESID 96 (Q): CA 55.379 55.379 56.348 -0.969 RESID 96 (Q): CB 28.915 28.915 29.861 -0.946 RESID 96 (Q): H 7.774 7.774 7.918 -0.144 RESID 97 (G): N 104.173 104.173 105.597 -1.424 RESID 97 (G): C 175.168 175.168 173.457 1.711 RESID 97 (G): CA 45.491 45.491 44.620 0.872 RESID 97 (G): H 7.576 7.576 7.874 -0.298 RESID 98 (A): N 123.484 123.484 121.712 1.772 RESID 98 (A): HA 4.266 4.266 4.470 -0.204 RESID 98 (A): C 176.067 176.067 176.414 -0.347 RESID 98 (A): CA 53.008 53.008 52.296 0.712 RESID 98 (A): CB 18.556 18.556 19.799 -1.242 RESID 98 (A): H 8.358 8.358 7.741 0.617 RESID 99 (F): N 123.551 123.551 120.691 2.860 RESID 99 (F): HA 4.259 4.259 4.749 -0.490 RESID 99 (F): C 175.432 175.432 175.550 -0.118 RESID 99 (F): CA 60.274 60.274 59.521 0.753 RESID 99 (F): CB 40.375 40.375 41.282 -0.907 RESID 99 (F): H 9.477 9.477 8.430 1.047 RESID 100 (D): N 110.678 110.678 114.252 -3.574 RESID 100 (D): HA 4.547 4.547 4.833 -0.286 RESID 100 (D): C 173.053 173.053 173.580 -0.527 RESID 100 (D): CA 52.527 52.527 54.110 -1.583 RESID 100 (D): CB 44.789 44.789 43.753 1.036 RESID 100 (D): H 7.683 7.683 7.947 -0.264 RESID 101 (Y): N 122.174 122.174 121.836 0.338 RESID 101 (Y): HA 5.425 5.425 5.423 0.002 RESID 101 (Y): C 172.550 172.550 174.385 -1.835 RESID 101 (Y): CA 55.865 55.865 56.297 -0.432 RESID 101 (Y): CB 41.760 41.760 39.403 2.357 RESID 101 (Y): H 9.874 9.874 8.681 1.193 RESID 102 (L): N 129.337 129.337 129.758 -0.421 RESID 102 (L): HA 4.677 4.677 4.673 0.004 RESID 102 (L): CA 50.418 50.418 50.622 -0.204 RESID 102 (L): CB 45.066 45.066 43.552 1.514 RESID 102 (L): H 8.974 8.974 7.841 1.133 RESID 103 (P): HA 4.552 4.552 4.283 0.269 RESID 103 (P): C 176.067 176.067 175.622 0.445 RESID 103 (P): CA 61.951 61.951 62.184 -0.233 RESID 103 (P): CB 31.829 31.829 32.342 -0.513 RESID 104 (K): N 118.403 118.403 119.452 -1.049 RESID 104 (K): HA 4.459 4.459 4.961 -0.502 RESID 104 (K): CA 53.204 53.204 53.752 -0.548 RESID 104 (K): CB 34.500 34.500 31.799 2.701 RESID 104 (K): H 8.013 8.013 8.316 -0.303 RESID 105 (P): HA 4.258 4.258 4.545 -0.287 RESID 105 (P): C 174.930 174.930 175.938 -1.008 RESID 105 (P): CA 62.213 62.213 63.124 -0.911 RESID 105 (P): CB 34.151 34.151 31.902 2.248 RESID 106 (F): N 116.796 116.796 120.022 -3.226 RESID 106 (F): HA 5.169 5.169 4.783 0.386 RESID 106 (F): C 175.194 175.194 174.411 0.783 RESID 106 (F): CA 53.244 53.244 55.322 -2.078 RESID 106 (F): CB 40.477 40.477 41.154 -0.677 RESID 106 (F): H 7.399 7.399 7.559 -0.160 RESID 107 (D): N 122.212 122.212 123.070 -0.858 RESID 107 (D): HA 4.823 4.823 4.783 0.040 RESID 107 (D): C 177.812 177.812 178.020 -0.208 RESID 107 (D): CA 53.392 53.392 52.885 0.507 RESID 107 (D): CB 42.455 42.455 41.120 1.335 RESID 107 (D): H 9.047 9.047 8.704 0.343 RESID 108 (I): N 127.963 127.963 122.962 5.001 RESID 108 (I): HA 3.949 3.949 4.024 -0.075 RESID 108 (I): C 176.226 176.226 177.139 -0.913 RESID 108 (I): CA 63.105 63.105 63.989 -0.884 RESID 108 (I): CB 37.665 37.665 37.367 0.298 RESID 108 (I): H 8.898 8.898 8.426 0.472 RESID 109 (D): N 119.804 119.804 121.002 -1.198 RESID 109 (D): HA 4.393 4.393 4.300 0.093 RESID 109 (D): C 179.848 179.848 178.716 1.132 RESID 109 (D): CA 57.483 57.483 58.113 -0.630 RESID 109 (D): CB 39.986 39.986 40.698 -0.712 RESID 109 (D): H 8.098 8.098 8.161 -0.063 RESID 110 (E): N 121.667 121.667 118.546 3.121 RESID 110 (E): HA 4.085 4.085 4.313 -0.228 RESID 110 (E): C 178.976 178.976 178.348 0.628 RESID 110 (E): CA 58.790 58.790 57.962 0.828 RESID 110 (E): CB 29.330 29.330 30.124 -0.794 RESID 110 (E): H 8.059 8.059 8.105 -0.046 RESID 111 (A): N 122.208 122.208 123.226 -1.018 RESID 111 (A): HA 3.758 3.758 4.186 -0.428 RESID 111 (A): C 178.605 178.605 179.444 -0.839 RESID 111 (A): CA 55.320 55.320 55.032 0.288 RESID 111 (A): CB 18.174 18.174 18.585 -0.411 RESID 111 (A): H 7.903 7.903 7.507 0.396 RESID 112 (V): N 116.429 116.429 118.732 -2.303 RESID 112 (V): HA 3.194 3.194 3.577 -0.383 RESID 112 (V): C 177.230 177.230 177.683 -0.453 RESID 112 (V): CA 67.154 67.154 67.230 -0.076 RESID 112 (V): CB 31.538 31.538 31.593 -0.055 RESID 112 (V): H 8.032 8.032 8.669 -0.637 RESID 113 (A): N 120.198 120.198 119.455 0.743 RESID 113 (A): HA 4.159 4.159 4.217 -0.058 RESID 113 (A): C 180.589 180.589 178.916 1.673 RESID 113 (A): CA 54.902 54.902 53.981 0.921 RESID 113 (A): CB 17.980 17.980 18.934 -0.954 RESID 113 (A): H 7.723 7.723 7.968 -0.245 RESID 114 (L): N 120.742 120.742 120.306 0.436 RESID 114 (L): HA 4.102 4.102 4.221 -0.119 RESID 114 (L): C 178.605 178.605 178.303 0.302 RESID 114 (L): CA 58.181 58.181 57.387 0.794 RESID 114 (L): CB 42.032 42.032 42.205 -0.173 RESID 114 (L): H 7.928 7.928 7.329 0.599 RESID 115 (V): N 119.478 119.478 118.392 1.086 RESID 115 (V): HA 3.250 3.250 3.559 -0.309 RESID 115 (V): C 177.548 177.548 177.963 -0.415 RESID 115 (V): CA 67.168 67.168 66.250 0.918 RESID 115 (V): CB 30.760 30.760 31.188 -0.428 RESID 115 (V): H 7.846 7.846 8.493 -0.647 RESID 116 (E): N 117.570 117.570 117.652 -0.082 RESID 116 (E): HA 3.809 3.809 4.141 -0.332 RESID 116 (E): C 179.557 179.557 178.731 0.826 RESID 116 (E): CA 59.974 59.974 58.417 1.557 RESID 116 (E): CB 29.084 29.084 28.885 0.199 RESID 116 (E): H 8.462 8.462 7.835 0.627 RESID 117 (R): N 120.263 120.263 120.485 -0.222 RESID 117 (R): HA 4.109 4.109 4.056 0.053 RESID 117 (R): C 178.500 178.500 178.529 -0.029 RESID 117 (R): CA 59.411 59.411 59.589 -0.178 RESID 117 (R): CB 30.414 30.414 30.218 0.196 RESID 117 (R): H 8.090 8.090 7.718 0.372 RESID 118 (A): N 122.157 122.157 119.985 2.172 RESID 118 (A): HA 3.467 3.467 4.256 -0.789 RESID 118 (A): C 178.632 178.632 179.194 -0.562 RESID 118 (A): CA 54.739 54.739 54.211 0.528 RESID 118 (A): CB 18.280 18.280 18.184 0.096 RESID 118 (A): H 8.005 8.005 7.261 0.744 RESID 119 (I): N 115.429 115.429 119.002 -3.573 RESID 119 (I): HA 3.706 3.706 3.728 -0.022 RESID 119 (I): C 177.442 177.442 178.367 -0.925 RESID 119 (I): CA 63.910 63.910 64.902 -0.992 RESID 119 (I): CB 37.939 37.939 37.520 0.419 RESID 119 (I): H 7.788 7.788 7.450 0.338 RESID 120 (S): N 114.902 114.902 115.057 -0.155 RESID 120 (S): HA 4.285 4.285 4.266 0.019 RESID 120 (S): C 175.142 175.142 176.091 -0.949 RESID 120 (S): CA 59.871 59.871 61.641 -1.770 RESID 120 (S): CB 63.522 63.522 63.037 0.485 RESID 120 (S): H 7.881 7.881 8.519 -0.638 RESID 121 (H): N 119.927 119.927 119.460 0.467 RESID 121 (H): HA 4.439 4.439 4.261 0.178 RESID 121 (H): C 174.957 174.957 175.559 -0.602 RESID 121 (H): CA 57.362 57.362 58.359 -0.998 RESID 121 (H): CB 29.496 29.496 29.860 -0.364 RESID 121 (H): H 7.960 7.960 7.943 0.017 RESID 122 (Y): N 118.745 118.745 115.591 3.154 RESID 122 (Y): HA 4.455 4.455 4.531 -0.076 RESID 122 (Y): C 175.353 175.353 175.278 0.075 RESID 122 (Y): CA 58.528 58.528 58.469 0.058 RESID 122 (Y): CB 38.726 38.726 39.507 -0.781 RESID 122 (Y): H 7.776 7.776 7.410 0.366 RESID 123 (Q): N 121.424 121.424 117.966 3.458 RESID 123 (Q): HA 4.294 4.294 3.938 0.356 RESID 123 (Q): C 174.560 174.560 174.952 -0.392 RESID 123 (Q): CA 55.658 55.658 57.020 -1.362 RESID 123 (Q): CB 29.877 29.877 28.812 1.065 RESID 123 (Q): H 7.904 7.904 7.852 0.052 N HA C CA CB H RESID 3 (R): 1.227 -0.058 1.785 0.119 -1.422 0.260 RESID 4 (G): -3.203 ----- -1.049 0.226 ----- -0.288 RESID 5 (I): 1.568 0.787 0.626 -2.110 1.500 1.119 RESID 6 (V): -0.268 0.542 -0.392 -2.102 1.249 0.999 RESID 7 (W): -0.015 1.278 -0.186 -1.814 2.729 -0.049 RESID 8 (V): -1.167 0.690 -0.154 -1.285 1.811 0.003 RESID 9 (V): -1.640 0.985 -1.400 -3.364 1.717 0.506 RESID 10 (D): -0.671 -0.248 0.518 2.173 0.593 -0.121 RESID 11 (D): 4.020 -0.113 0.504 1.950 0.388 0.531 RESID 12 (D): 3.840 -0.010 0.748 -1.002 -3.666 2.630 RESID 13 (S): 3.726 -0.569 0.304 0.918 -0.930 0.430 RESID 14 (S): 1.568 -0.210 0.366 0.865 -0.432 0.458 RESID 15 (I): 1.771 0.207 -0.627 -2.707 -0.514 -0.896 RESID 16 (R): -1.588 -0.422 -1.247 2.059 0.082 -0.456 RESID 17 (W): -5.238 -0.029 0.316 -0.052 -0.124 0.509 RESID 18 (V): -0.757 0.955 1.416 0.520 1.527 -0.508 RESID 19 (L): -1.144 0.249 -0.897 0.093 0.361 0.663 RESID 20 (E): 0.966 0.136 -0.770 1.289 -0.299 0.814 RESID 21 (R): -1.529 -0.022 1.733 -0.184 0.210 -0.168 RESID 22 (A): 0.564 -0.113 0.779 0.194 0.502 0.298 RESID 23 (L): -1.653 0.121 -0.569 -0.126 -1.490 0.404 RESID 24 (A): 2.505 0.606 3.711 0.374 -0.518 0.272 RESID 25 (G): 1.131 ----- -0.978 0.908 ----- 0.221 RESID 26 (A): -0.199 -0.005 ----- -0.208 -0.482 -0.709 RESID 27 (G): -0.665 ----- -0.485 0.129 ----- -0.095 RESID 28 (L): -1.166 0.366 -1.305 -1.072 0.367 0.109 RESID 29 (T): -1.239 0.205 -0.352 -1.108 0.575 0.422 RESID 30 (C): 0.334 1.395 0.164 -1.781 1.164 0.304 RESID 31 (T): 2.056 -0.143 -0.258 0.525 -0.931 0.041 RESID 32 (T): 3.218 0.680 -0.271 -1.778 -0.287 0.693 RESID 33 (F): -0.829 0.027 -1.154 -1.705 1.465 0.345 RESID 34 (E): 0.573 0.297 0.289 -2.236 2.816 0.284 RESID 35 (N): -7.410 -0.089 -1.577 0.732 0.933 -0.650 RESID 36 (G): -3.744 ----- -0.626 0.530 ----- 0.410 RESID 37 (N): 2.497 0.063 1.680 0.885 -0.491 0.155 RESID 38 (E): -0.173 -0.056 0.353 -0.581 0.881 -0.075 RESID 39 (V): -0.749 0.006 -0.878 -0.494 0.375 -0.482 RESID 40 (L): -3.411 -0.037 1.317 -0.230 0.736 -0.058 RESID 41 (A): -0.627 0.195 0.865 -0.304 -0.170 -0.268 RESID 42 (A): 2.132 -0.068 0.601 0.689 1.142 0.242 RESID 43 (L): -2.397 0.736 -2.480 -2.616 1.054 -0.163 RESID 44 (A): -0.400 0.245 0.183 -0.415 -0.059 -0.776 RESID 45 (S): -3.799 0.421 -1.961 -1.684 1.619 -0.227 RESID 46 (K): 6.128 -0.056 -1.447 0.143 -0.288 -0.483 RESID 47 (T): -1.945 -0.113 ----- 0.089 1.531 -0.398 RESID 48 (P): ----- 0.035 -2.719 -1.066 -1.897 ----- RESID 49 (D): -3.920 -0.135 -0.428 1.195 -0.576 0.443 RESID 50 (V): -6.659 -0.064 -2.856 -0.879 2.218 -0.058 RESID 51 (L): 0.906 0.187 -2.018 -0.598 1.897 -0.239 RESID 52 (L): 3.230 0.242 -2.039 0.871 3.089 1.230 RESID 53 (S): -1.903 1.163 0.396 -2.998 1.190 1.258 RESID 54 (D): 4.414 0.281 0.501 0.692 0.764 -0.261 RESID 55 (I): -1.776 -0.448 2.013 5.644 1.878 -0.536 RESID 56 (R): -6.035 -0.072 -1.317 0.636 -3.244 1.277 RESID 57 (M): 10.875 -0.288 ----- 0.363 2.473 -0.379 RESID 58 (P): ----- -0.031 -0.526 -0.791 -0.261 ----- RESID 59 (G): 4.070 ----- -0.944 0.081 ----- 0.105 RESID 60 (M): 6.167 -0.262 -0.805 0.193 0.663 -0.519 RESID 61 (D): 9.422 0.156 1.976 -0.248 0.929 0.570 RESID 62 (G): -0.203 ----- 0.321 1.560 ----- 1.497 RESID 63 (L): -0.910 0.081 1.314 0.527 -1.907 0.174 RESID 64 (A): 3.884 0.065 2.454 -0.036 -0.058 0.651 RESID 65 (L): 1.950 -0.179 -0.720 1.074 -0.793 0.481 RESID 66 (L): 1.295 -0.124 -1.172 1.423 -0.023 0.584 RESID 67 (K): -1.164 0.051 0.898 1.007 0.302 -0.403 RESID 68 (Q): -2.128 0.018 1.390 -0.232 -0.401 0.213 RESID 69 (I): 4.760 0.395 -0.226 1.471 0.184 1.471 RESID 70 (K): -1.637 -0.015 -0.078 -1.401 -0.550 1.174 RESID 71 (Q): 0.032 -0.156 -0.577 1.139 -0.255 -0.429 RESID 72 (R): -3.560 -0.099 -0.530 -0.462 1.211 -0.762 RESID 73 (H): 5.542 0.019 ----- 0.149 1.728 1.318 RESID 74 (P): ----- 0.106 1.067 1.130 0.068 ----- RESID 75 (M): -1.659 0.078 0.466 -2.294 -1.441 0.635 RESID 76 (L): 4.098 -0.054 ----- 1.412 1.144 -0.024 RESID 77 (P): ----- -0.028 -0.261 0.117 0.145 ----- RESID 78 (V): 0.078 0.848 0.953 -1.031 -1.073 0.216 RESID 79 (I): 7.017 -0.053 -0.439 0.201 -0.871 1.081 RESID 80 (I): 3.781 0.871 -0.808 -3.614 0.239 -0.414 RESID 81 (M): -4.043 0.856 0.072 -1.839 1.776 0.372 RESID 82 (T): -9.566 0.559 0.305 -0.060 -1.707 -0.914 RESID 83 (A): 6.756 -0.115 0.430 1.494 -1.573 0.428 RESID 84 (H): 7.910 0.277 -0.856 -1.252 -0.078 0.038 RESID 85 (S): -0.156 0.340 0.361 0.339 -0.246 0.505 RESID 86 (D): -0.812 0.421 -0.835 -1.825 0.605 -0.564 RESID 87 (L): 1.965 0.054 0.505 -0.003 0.254 0.146 RESID 88 (D): -1.666 0.110 0.569 -1.213 -0.010 -0.203 RESID 89 (A): 1.015 0.066 -0.082 0.377 0.338 0.100 RESID 90 (A): -0.786 -0.499 -0.505 0.339 -0.206 -0.465 RESID 91 (V): -0.789 -0.181 0.672 0.132 -0.089 0.483 RESID 92 (S): -0.026 0.128 -0.506 -0.239 0.138 0.266 RESID 93 (A): -0.965 -0.207 -0.399 -0.035 -0.648 -0.086 RESID 94 (Y): -0.696 0.166 1.524 0.256 -0.036 0.581 RESID 95 (Q): 3.774 -0.088 -0.540 0.471 -0.314 0.833 RESID 96 (Q): -1.918 0.018 -1.026 -0.969 -0.946 -0.144 RESID 97 (G): -1.424 ----- 1.711 0.872 ----- -0.298 RESID 98 (A): 1.772 -0.204 -0.347 0.712 -1.242 0.617 RESID 99 (F): 2.860 -0.490 -0.118 0.753 -0.907 1.047 RESID 100 (D): -3.574 -0.286 -0.527 -1.583 1.036 -0.264 RESID 101 (Y): 0.338 0.002 -1.835 -0.432 2.357 1.193 RESID 102 (L): -0.421 0.004 ----- -0.204 1.514 1.133 RESID 103 (P): ----- 0.269 0.445 -0.233 -0.513 ----- RESID 104 (K): -1.049 -0.502 ----- -0.548 2.701 -0.303 RESID 105 (P): ----- -0.287 -1.008 -0.911 2.248 ----- RESID 106 (F): -3.226 0.386 0.783 -2.078 -0.677 -0.160 RESID 107 (D): -0.858 0.040 -0.208 0.507 1.335 0.343 RESID 108 (I): 5.001 -0.075 -0.913 -0.884 0.298 0.472 RESID 109 (D): -1.198 0.093 1.132 -0.630 -0.712 -0.063 RESID 110 (E): 3.121 -0.228 0.628 0.828 -0.794 -0.046 RESID 111 (A): -1.018 -0.428 -0.839 0.288 -0.411 0.396 RESID 112 (V): -2.303 -0.383 -0.453 -0.076 -0.055 -0.637 RESID 113 (A): 0.743 -0.058 1.673 0.921 -0.954 -0.245 RESID 114 (L): 0.436 -0.119 0.302 0.794 -0.173 0.599 RESID 115 (V): 1.086 -0.309 -0.415 0.918 -0.428 -0.647 RESID 116 (E): -0.082 -0.332 0.826 1.557 0.199 0.627 RESID 117 (R): -0.222 0.053 -0.029 -0.178 0.196 0.372 RESID 118 (A): 2.172 -0.789 -0.562 0.528 0.096 0.744 RESID 119 (I): -3.573 -0.022 -0.925 -0.992 0.419 0.338 RESID 120 (S): -0.155 0.019 -0.949 -1.770 0.485 -0.638 RESID 121 (H): 0.467 0.178 -0.602 -0.998 -0.364 0.017 RESID 122 (Y): 3.154 -0.076 0.075 0.058 -0.781 0.366 RESID 123 (Q): 3.458 0.356 -0.392 -1.362 1.065 0.052 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 115 Average Difference: -0.328 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 129 Average Difference: -0.098 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 115 Average Difference: 0.082 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 122 Average Difference: 0.153 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 115 Average Difference: -0.226 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 115 Average Difference: -0.200 +/- 0.599 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 3.950 0.503 RESID 2 (Q): C 174.930 174.930 175.858 -0.928 RESID 2 (Q): CA 55.627 55.627 57.574 -1.947 RESID 2 (Q): CB 29.312 29.312 28.584 0.728 RESID 3 (R): N 121.349 121.349 116.067 5.282 RESID 3 (R): HA 4.390 4.390 3.924 0.466 RESID 3 (R): C 175.723 175.723 176.026 -0.303 RESID 3 (R): CA 56.041 56.041 56.417 -0.376 RESID 3 (R): CB 31.395 31.395 28.300 3.095 RESID 3 (R): H 8.451 8.451 8.519 -0.068 RESID 4 (G): N 107.889 107.889 106.274 1.615 RESID 4 (G): C 171.122 171.122 174.300 -3.178 RESID 4 (G): CA 45.333 45.333 44.304 1.029 RESID 4 (G): H 8.037 8.037 8.085 -0.048 RESID 5 (I): N 122.674 122.674 121.855 0.819 RESID 5 (I): HA 4.731 4.731 3.829 0.902 RESID 5 (I): C 175.459 175.459 175.607 -0.148 RESID 5 (I): CA 60.614 60.614 62.198 -1.584 RESID 5 (I): CB 39.535 39.535 37.757 1.778 RESID 5 (I): H 9.605 9.605 8.256 1.349 RESID 6 (V): N 127.532 127.532 126.738 0.794 RESID 6 (V): HA 4.892 4.892 4.341 0.551 RESID 6 (V): C 174.110 174.110 174.980 -0.870 RESID 6 (V): CA 59.255 59.255 61.397 -2.142 RESID 6 (V): CB 34.530 34.530 32.952 1.578 RESID 6 (V): H 9.135 9.135 7.993 1.142 RESID 7 (W): N 127.409 127.409 129.107 -1.698 RESID 7 (W): HA 6.447 6.447 5.493 0.954 RESID 7 (W): C 175.089 175.089 175.622 -0.533 RESID 7 (W): CA 52.797 52.797 54.062 -1.265 RESID 7 (W): CB 33.255 33.255 30.552 2.703 RESID 7 (W): H 8.544 8.544 8.082 0.462 RESID 8 (V): N 122.270 122.270 124.183 -1.913 RESID 8 (V): HA 5.135 5.135 4.450 0.685 RESID 8 (V): C 173.820 173.820 174.076 -0.256 RESID 8 (V): CA 60.457 60.457 61.708 -1.251 RESID 8 (V): CB 35.893 35.893 34.447 1.446 RESID 8 (V): H 8.643 8.643 8.487 0.156 RESID 9 (V): N 126.806 126.806 128.351 -1.545 RESID 9 (V): HA 5.192 5.192 4.301 0.891 RESID 9 (V): C 172.550 172.550 174.055 -1.505 RESID 9 (V): CA 58.384 58.384 61.980 -3.596 RESID 9 (V): CB 34.135 34.135 31.470 2.665 RESID 9 (V): H 9.113 9.113 8.602 0.511 RESID 10 (D): N 125.011 125.011 125.175 -0.164 RESID 10 (D): HA 4.554 4.554 4.828 -0.274 RESID 10 (D): C 174.877 174.877 174.596 0.281 RESID 10 (D): CA 55.066 55.066 52.920 2.146 RESID 10 (D): CB 44.131 44.131 43.697 0.434 RESID 10 (D): H 7.881 7.881 7.937 -0.056 RESID 11 (D): N 124.048 124.048 119.532 4.516 RESID 11 (D): HA 4.613 4.613 4.722 -0.109 RESID 11 (D): C 175.089 175.089 174.368 0.721 RESID 11 (D): CA 55.346 55.346 53.309 2.037 RESID 11 (D): CB 39.583 39.583 39.160 0.423 RESID 11 (D): H 9.166 9.166 8.526 0.640 RESID 12 (D): N 125.165 125.165 121.210 3.955 RESID 12 (D): HA 4.757 4.757 4.678 0.079 RESID 12 (D): C 176.993 176.993 176.045 0.948 RESID 12 (D): CA 53.112 53.112 54.539 -1.427 RESID 12 (D): CB 41.072 41.072 43.474 -2.402 RESID 12 (D): H 10.290 10.290 7.642 2.648 RESID 13 (S): N 123.818 123.818 120.008 3.810 RESID 13 (S): HA 3.719 3.719 4.161 -0.442 RESID 13 (S): C 176.146 176.146 175.940 0.206 RESID 13 (S): CA 61.341 61.341 61.573 -0.232 RESID 13 (S): CB 62.638 62.638 63.412 -0.774 RESID 13 (S): H 8.993 8.993 8.794 0.199 RESID 14 (S): N 118.714 118.714 117.798 0.916 RESID 14 (S): HA 4.322 4.322 4.350 -0.028 RESID 14 (S): C 176.411 176.411 176.144 0.267 RESID 14 (S): CA 61.717 61.717 61.218 0.499 RESID 14 (S): CB 62.554 62.554 63.125 -0.571 RESID 14 (S): H 8.499 8.499 8.320 0.179 RESID 15 (I): N 122.822 122.822 121.948 0.874 RESID 15 (I): HA 3.972 3.972 3.977 -0.005 RESID 15 (I): C 177.786 177.786 177.778 0.008 RESID 15 (I): CA 60.784 60.784 61.556 -0.772 RESID 15 (I): CB 36.016 36.016 37.119 -1.103 RESID 15 (I): H 7.011 7.011 7.572 -0.561 RESID 16 (R): N 116.580 116.580 120.340 -3.760 RESID 16 (R): HA 3.711 3.711 4.145 -0.434 RESID 16 (R): C 177.336 177.336 178.455 -1.119 RESID 16 (R): CA 61.632 61.632 59.811 1.821 RESID 16 (R): CB 30.520 30.520 30.209 0.311 RESID 16 (R): H 7.370 7.370 8.295 -0.925 RESID 17 (W): N 116.893 116.893 122.007 -5.114 RESID 17 (W): HA 4.481 4.481 4.357 0.124 RESID 17 (W): C 178.394 178.394 178.246 0.148 RESID 17 (W): CA 60.482 60.482 61.113 -0.631 RESID 17 (W): CB 29.372 29.372 29.280 0.092 RESID 17 (W): H 8.020 8.020 8.648 -0.628 RESID 18 (V): N 116.799 116.799 116.515 0.284 RESID 18 (V): HA 3.662 3.662 2.668 0.994 RESID 18 (V): C 179.161 179.161 177.660 1.501 RESID 18 (V): CA 65.858 65.858 65.043 0.815 RESID 18 (V): CB 31.792 31.792 30.368 1.424 RESID 18 (V): H 8.085 8.085 7.486 0.599 RESID 19 (L): N 119.595 119.595 121.011 -1.416 RESID 19 (L): HA 4.083 4.083 3.767 0.316 RESID 19 (L): C 177.759 177.759 178.832 -1.073 RESID 19 (L): CA 57.971 57.971 58.048 -0.077 RESID 19 (L): CB 41.863 41.863 41.415 0.448 RESID 19 (L): H 8.035 8.035 7.388 0.647 RESID 20 (E): N 120.318 120.318 118.945 1.373 RESID 20 (E): HA 4.007 4.007 3.839 0.168 RESID 20 (E): C 178.500 178.500 179.177 -0.677 RESID 20 (E): CA 60.567 60.567 59.699 0.868 RESID 20 (E): CB 29.073 29.073 29.319 -0.246 RESID 20 (E): H 8.417 8.417 7.857 0.560 RESID 21 (R): N 115.981 115.981 117.358 -1.377 RESID 21 (R): HA 3.898 3.898 3.947 -0.049 RESID 21 (R): C 179.769 179.769 178.006 1.763 RESID 21 (R): CA 58.491 58.491 58.617 -0.126 RESID 21 (R): CB 29.966 29.966 29.809 0.157 RESID 21 (R): H 7.579 7.579 7.754 -0.175 RESID 22 (A): N 122.267 122.267 121.906 0.361 RESID 22 (A): HA 4.110 4.110 4.142 -0.032 RESID 22 (A): C 180.456 180.456 179.356 1.100 RESID 22 (A): CA 54.643 54.643 54.495 0.148 RESID 22 (A): CB 19.225 19.225 19.055 0.170 RESID 22 (A): H 7.933 7.933 7.605 0.328 RESID 23 (L): N 118.139 118.139 119.649 -1.510 RESID 23 (L): HA 4.005 4.005 3.890 0.115 RESID 23 (L): C 178.843 178.843 179.160 -0.317 RESID 23 (L): CA 57.765 57.765 57.931 -0.166 RESID 23 (L): CB 39.919 39.919 41.366 -1.447 RESID 23 (L): H 8.855 8.855 8.616 0.239 RESID 24 (A): N 122.164 122.164 120.184 1.980 RESID 24 (A): HA 4.665 4.665 4.056 0.609 RESID 24 (A): C 183.206 183.206 179.658 3.548 RESID 24 (A): CA 54.812 54.812 54.555 0.257 RESID 24 (A): CB 17.820 17.820 18.322 -0.502 RESID 24 (A): H 8.238 8.238 8.100 0.138 RESID 25 (G): N 106.903 106.903 105.026 1.877 RESID 25 (G): C 174.375 174.375 175.185 -0.810 RESID 25 (G): CA 46.550 46.550 45.612 0.938 RESID 25 (G): H 7.907 7.907 7.779 0.128 RESID 26 (A): N 121.832 121.832 122.080 -0.248 RESID 26 (A): HA 4.505 4.505 4.518 -0.013 RESID 26 (A): CA 51.585 51.585 52.048 -0.463 RESID 26 (A): CB 18.799 18.799 19.673 -0.874 RESID 26 (A): H 7.316 7.316 7.772 -0.456 RESID 27 (G): N 106.146 106.146 106.474 -0.328 RESID 27 (G): C 174.057 174.057 174.691 -0.634 RESID 27 (G): CA 45.333 45.333 44.985 0.348 RESID 27 (G): H 7.868 7.868 8.209 -0.341 RESID 28 (L): N 120.273 120.273 121.504 -1.231 RESID 28 (L): HA 4.575 4.575 4.251 0.324 RESID 28 (L): C 175.988 175.988 176.499 -0.511 RESID 28 (L): CA 53.881 53.881 55.104 -1.223 RESID 28 (L): CB 42.540 42.540 42.287 0.253 RESID 28 (L): H 7.659 7.659 7.485 0.174 RESID 29 (T): N 118.173 118.173 115.690 2.483 RESID 29 (T): HA 4.346 4.346 4.493 -0.147 RESID 29 (T): C 173.344 173.344 173.095 0.249 RESID 29 (T): CA 62.598 62.598 62.416 0.182 RESID 29 (T): CB 69.423 69.423 70.029 -0.607 RESID 29 (T): H 8.562 8.562 8.272 0.290 RESID 30 (C): N 128.450 128.450 127.554 0.896 RESID 30 (C): HA 6.012 6.012 4.905 1.107 RESID 30 (C): C 173.978 173.978 173.757 0.221 RESID 30 (C): CA 56.424 56.424 57.139 -0.715 RESID 30 (C): CB 29.615 29.615 28.392 1.223 RESID 30 (C): H 9.035 9.035 8.923 0.112 RESID 31 (T): N 126.377 126.377 125.682 0.695 RESID 31 (T): HA 4.442 4.442 4.565 -0.123 RESID 31 (T): C 172.683 172.683 172.807 -0.124 RESID 31 (T): CA 61.956 61.956 61.792 0.164 RESID 31 (T): CB 70.624 70.624 71.076 -0.452 RESID 31 (T): H 8.510 8.510 8.587 -0.077 RESID 32 (T): N 115.988 115.988 114.579 1.409 RESID 32 (T): HA 5.454 5.454 4.849 0.605 RESID 32 (T): C 172.259 172.259 172.138 0.121 RESID 32 (T): CA 59.101 59.101 59.292 -0.191 RESID 32 (T): CB 71.173 71.173 71.421 -0.248 RESID 32 (T): H 8.301 8.301 7.873 0.428 RESID 33 (F): N 117.690 117.690 118.203 -0.513 RESID 33 (F): HA 4.723 4.723 4.704 0.019 RESID 33 (F): C 174.507 174.507 175.313 -0.806 RESID 33 (F): CA 56.504 56.504 59.049 -2.545 RESID 33 (F): CB 43.589 43.589 40.419 3.170 RESID 33 (F): H 8.834 8.834 8.585 0.249 RESID 34 (E): N 118.296 118.296 114.743 3.553 RESID 34 (E): HA 4.451 4.451 4.527 -0.076 RESID 34 (E): C 174.957 174.957 174.302 0.655 RESID 34 (E): CA 56.661 56.661 57.098 -0.437 RESID 34 (E): CB 31.792 31.792 31.002 0.790 RESID 34 (E): H 9.096 9.096 8.439 0.657 RESID 35 (N): N 108.486 108.486 115.941 -7.455 RESID 35 (N): HA 4.960 4.960 5.095 -0.135 RESID 35 (N): C 175.353 175.353 176.755 -1.402 RESID 35 (N): CA 52.364 52.364 51.945 0.419 RESID 35 (N): CB 40.932 40.932 41.733 -0.801 RESID 35 (N): H 7.286 7.286 7.508 -0.222 RESID 36 (G): N 105.329 105.329 109.117 -3.788 RESID 36 (G): C 174.586 174.586 175.355 -0.769 RESID 36 (G): CA 47.533 47.533 47.083 0.451 RESID 36 (G): H 9.369 9.369 8.978 0.391 RESID 37 (N): N 120.396 120.396 118.875 1.521 RESID 37 (N): HA 4.362 4.362 4.231 0.131 RESID 37 (N): C 178.791 178.791 176.782 2.009 RESID 37 (N): CA 56.843 56.843 56.483 0.360 RESID 37 (N): CB 37.716 37.716 38.064 -0.348 RESID 37 (N): H 8.440 8.440 8.307 0.133 RESID 38 (E): N 119.334 119.334 120.036 -0.702 RESID 38 (E): HA 4.058 4.058 3.836 0.222 RESID 38 (E): C 179.372 179.372 178.781 0.591 RESID 38 (E): CA 58.790 58.790 59.033 -0.243 RESID 38 (E): CB 30.692 30.692 29.340 1.352 RESID 38 (E): H 8.063 8.063 7.633 0.430 RESID 39 (V): N 119.047 119.047 119.699 -0.652 RESID 39 (V): HA 2.599 2.599 2.808 -0.209 RESID 39 (V): C 176.807 176.807 178.024 -1.217 RESID 39 (V): CA 65.222 65.222 65.169 0.053 RESID 39 (V): CB 31.078 31.078 30.901 0.176 RESID 39 (V): H 6.844 6.844 7.174 -0.330 RESID 40 (L): N 118.385 118.385 121.664 -3.279 RESID 40 (L): HA 3.929 3.929 3.979 -0.050 RESID 40 (L): C 179.584 179.584 178.632 0.952 RESID 40 (L): CA 57.943 57.943 58.024 -0.081 RESID 40 (L): CB 40.932 40.932 40.232 0.700 RESID 40 (L): H 7.715 7.715 8.116 -0.401 RESID 41 (A): N 120.091 120.091 120.468 -0.377 RESID 41 (A): HA 4.158 4.158 3.931 0.227 RESID 41 (A): C 180.562 180.562 178.758 1.804 RESID 41 (A): CA 54.717 54.717 54.939 -0.222 RESID 41 (A): CB 17.853 17.853 17.869 -0.015 RESID 41 (A): H 7.671 7.671 7.657 0.014 RESID 42 (A): N 122.650 122.650 119.857 2.793 RESID 42 (A): HA 4.221 4.221 4.279 -0.058 RESID 42 (A): C 180.166 180.166 179.610 0.556 RESID 42 (A): CA 54.974 54.974 53.977 0.997 RESID 42 (A): CB 19.488 19.488 18.404 1.084 RESID 42 (A): H 7.573 7.573 6.988 0.585 RESID 43 (L): N 119.321 119.321 121.647 -2.326 RESID 43 (L): HA 5.260 5.260 4.657 0.603 RESID 43 (L): C 177.389 177.389 179.863 -2.474 RESID 43 (L): CA 55.446 55.446 57.959 -2.513 RESID 43 (L): CB 42.879 42.879 42.006 0.873 RESID 43 (L): H 8.289 8.289 8.419 -0.130 RESID 44 (A): N 118.995 118.995 120.498 -1.503 RESID 44 (A): HA 4.232 4.232 4.156 0.076 RESID 44 (A): C 178.738 178.738 178.886 -0.148 RESID 44 (A): CA 54.353 54.353 54.660 -0.307 RESID 44 (A): CB 18.674 18.674 18.733 -0.059 RESID 44 (A): H 7.307 7.307 8.066 -0.759 RESID 45 (S): N 108.530 108.530 112.612 -4.082 RESID 45 (S): HA 4.761 4.761 4.518 0.243 RESID 45 (S): C 173.344 173.344 174.726 -1.382 RESID 45 (S): CA 58.682 58.682 60.121 -1.439 RESID 45 (S): CB 65.446 65.446 64.120 1.326 RESID 45 (S): H 7.772 7.772 7.957 -0.185 RESID 46 (K): N 122.965 122.965 118.643 4.322 RESID 46 (K): HA 4.608 4.608 4.625 -0.017 RESID 46 (K): C 172.815 172.815 173.989 -1.174 RESID 46 (K): CA 55.601 55.601 55.485 0.116 RESID 46 (K): CB 36.399 36.399 36.558 -0.159 RESID 46 (K): H 8.096 8.096 8.435 -0.339 RESID 47 (T): N 111.524 111.524 112.574 -1.050 RESID 47 (T): HA 4.307 4.307 4.410 -0.103 RESID 47 (T): CA 57.896 57.896 58.315 -0.419 RESID 47 (T): CB 70.570 70.570 69.556 1.014 RESID 47 (T): H 7.708 7.708 8.114 -0.406 RESID 48 (P): HA 3.944 3.944 3.974 -0.030 RESID 48 (P): C 173.079 173.079 175.959 -2.880 RESID 48 (P): CA 60.922 60.922 61.889 -0.967 RESID 48 (P): CB 30.353 30.353 32.172 -1.819 RESID 49 (D): N 115.001 115.001 118.727 -3.726 RESID 49 (D): HA 4.460 4.460 4.369 0.091 RESID 49 (D): C 175.591 175.591 175.732 -0.141 RESID 49 (D): CA 56.504 56.504 55.884 0.620 RESID 49 (D): CB 42.625 42.625 41.965 0.660 RESID 49 (D): H 8.535 8.535 8.099 0.436 RESID 50 (V): N 111.832 111.832 113.610 -1.778 RESID 50 (V): HA 4.316 4.316 4.309 0.007 RESID 50 (V): C 171.572 171.572 172.929 -1.357 RESID 50 (V): CA 60.398 60.398 61.043 -0.645 RESID 50 (V): CB 34.650 34.650 33.794 0.856 RESID 50 (V): H 7.194 7.194 7.053 0.141 RESID 51 (L): N 127.785 127.785 127.450 0.335 RESID 51 (L): HA 5.376 5.376 5.418 -0.042 RESID 51 (L): C 173.264 173.264 175.582 -2.318 RESID 51 (L): CA 53.137 53.137 53.235 -0.098 RESID 51 (L): CB 46.680 46.680 45.736 0.944 RESID 51 (L): H 8.049 8.049 8.435 -0.386 RESID 52 (L): N 128.943 128.943 127.594 1.349 RESID 52 (L): HA 5.312 5.312 4.902 0.410 RESID 52 (L): C 174.692 174.692 176.861 -2.169 RESID 52 (L): CA 54.313 54.313 53.779 0.534 RESID 52 (L): CB 43.961 43.961 40.112 3.849 RESID 52 (L): H 9.278 9.278 8.090 1.188 RESID 53 (S): N 116.717 116.717 117.086 -0.369 RESID 53 (S): HA 5.395 5.395 4.282 1.113 RESID 53 (S): C 173.608 173.608 173.302 0.306 RESID 53 (S): CA 56.226 56.226 59.306 -3.080 RESID 53 (S): CB 65.753 65.753 64.298 1.455 RESID 53 (S): H 9.256 9.256 7.728 1.528 RESID 54 (D): N 127.909 127.909 122.821 5.088 RESID 54 (D): HA 5.622 5.622 5.393 0.229 RESID 54 (D): C 175.723 175.723 175.281 0.442 RESID 54 (D): CA 53.268 53.268 52.609 0.659 RESID 54 (D): CB 44.386 44.386 43.746 0.640 RESID 54 (D): H 8.219 8.219 8.580 -0.361 RESID 55 (I): N 117.015 117.015 118.013 -0.998 RESID 55 (I): HA 4.116 4.116 4.562 -0.446 RESID 55 (I): C 176.913 176.913 174.939 1.974 RESID 55 (I): CA 65.290 65.290 59.685 5.605 RESID 55 (I): CB 38.487 38.487 36.695 1.792 RESID 55 (I): H 7.812 7.812 8.234 -0.422 RESID 56 (R): N 117.365 117.365 122.939 -5.574 RESID 56 (R): HA 4.379 4.379 4.500 -0.121 RESID 56 (R): C 172.788 172.788 174.016 -1.228 RESID 56 (R): CA 57.034 57.034 56.311 0.723 RESID 56 (R): CB 27.600 27.600 31.257 -3.657 RESID 56 (R): H 8.991 8.991 7.729 1.262 RESID 57 (M): N 129.539 129.539 117.778 11.761 RESID 57 (M): HA 4.767 4.767 5.104 -0.337 RESID 57 (M): CA 53.641 53.641 53.243 0.398 RESID 57 (M): CB 36.484 36.484 33.592 2.892 RESID 57 (M): H 7.501 7.501 7.875 -0.374 RESID 58 (P): HA 4.379 4.379 4.426 -0.047 RESID 58 (P): C 177.495 177.495 177.537 -0.042 RESID 58 (P): CA 63.104 63.104 63.956 -0.852 RESID 58 (P): CB 31.922 31.922 32.218 -0.296 RESID 59 (G): N 112.312 112.312 107.702 4.610 RESID 59 (G): C 173.793 173.793 174.552 -0.759 RESID 59 (G): CA 46.430 46.430 46.252 0.179 RESID 59 (G): H 8.656 8.656 8.525 0.131 RESID 60 (M): N 124.343 124.343 118.662 5.681 RESID 60 (M): HA 4.344 4.344 4.610 -0.266 RESID 60 (M): C 174.190 174.190 174.981 -0.791 RESID 60 (M): CA 55.871 55.871 55.632 0.239 RESID 60 (M): CB 34.955 34.955 34.416 0.539 RESID 60 (M): H 7.778 7.778 8.012 -0.234 RESID 61 (D): N 124.993 124.993 115.226 9.767 RESID 61 (D): HA 4.870 4.870 4.712 0.158 RESID 61 (D): C 176.966 176.966 174.891 2.075 RESID 61 (D): CA 53.490 53.490 53.769 -0.279 RESID 61 (D): CB 42.347 42.347 41.486 0.861 RESID 61 (D): H 8.378 8.378 7.861 0.517 RESID 62 (G): N 105.163 105.163 105.087 0.076 RESID 62 (G): C 175.935 175.935 175.867 0.068 RESID 62 (G): CA 46.755 46.755 45.185 1.570 RESID 62 (G): H 10.153 10.153 8.615 1.538 RESID 63 (L): N 120.509 120.509 122.123 -1.614 RESID 63 (L): HA 4.293 4.293 4.346 -0.053 RESID 63 (L): C 179.293 179.293 178.001 1.292 RESID 63 (L): CA 57.148 57.148 56.609 0.539 RESID 63 (L): CB 40.053 40.053 41.935 -1.882 RESID 63 (L): H 8.119 8.119 7.841 0.278 RESID 64 (A): N 126.234 126.234 122.354 3.880 RESID 64 (A): HA 4.112 4.112 4.060 0.052 RESID 64 (A): C 181.223 181.223 178.820 2.403 RESID 64 (A): CA 54.802 54.802 54.846 -0.044 RESID 64 (A): CB 18.133 18.133 18.152 -0.019 RESID 64 (A): H 8.303 8.303 7.676 0.627 RESID 65 (L): N 120.067 120.067 117.900 2.167 RESID 65 (L): HA 4.044 4.044 4.277 -0.233 RESID 65 (L): C 177.548 177.548 178.143 -0.595 RESID 65 (L): CA 58.197 58.197 57.280 0.917 RESID 65 (L): CB 41.727 41.727 42.544 -0.817 RESID 65 (L): H 8.398 8.398 7.911 0.487 RESID 66 (L): N 120.890 120.890 119.739 1.151 RESID 66 (L): HA 3.848 3.848 4.091 -0.243 RESID 66 (L): C 177.230 177.230 178.462 -1.232 RESID 66 (L): CA 58.736 58.736 57.371 1.365 RESID 66 (L): CB 41.803 41.803 41.805 -0.002 RESID 66 (L): H 8.203 8.203 7.563 0.640 RESID 67 (K): N 116.919 116.919 118.009 -1.090 RESID 67 (K): HA 4.004 4.004 3.950 0.054 RESID 67 (K): C 179.452 179.452 178.405 1.047 RESID 67 (K): CA 59.733 59.733 58.876 0.857 RESID 67 (K): CB 32.415 32.415 32.052 0.363 RESID 67 (K): H 7.667 7.667 8.241 -0.574 RESID 68 (Q): N 116.851 116.851 118.837 -1.986 RESID 68 (Q): HA 4.046 4.046 4.074 -0.028 RESID 68 (Q): C 179.319 179.319 178.230 1.089 RESID 68 (Q): CA 58.820 58.820 58.944 -0.124 RESID 68 (Q): CB 28.660 28.660 29.089 -0.429 RESID 68 (Q): H 7.677 7.677 7.416 0.261 RESID 69 (I): N 120.670 120.670 115.951 4.719 RESID 69 (I): HA 3.564 3.564 3.816 -0.252 RESID 69 (I): C 177.786 177.786 178.438 -0.652 RESID 69 (I): CA 65.381 65.381 64.204 1.177 RESID 69 (I): CB 37.186 37.186 37.322 -0.136 RESID 69 (I): H 8.918 8.918 7.520 1.398 RESID 70 (K): N 118.002 118.002 119.414 -1.412 RESID 70 (K): HA 3.936 3.936 4.042 -0.106 RESID 70 (K): C 177.944 177.944 178.005 -0.061 RESID 70 (K): CA 57.351 57.351 58.847 -1.496 RESID 70 (K): CB 31.440 31.440 32.191 -0.751 RESID 70 (K): H 8.592 8.592 7.438 1.154 RESID 71 (Q): N 114.891 114.891 115.110 -0.219 RESID 71 (Q): HA 4.063 4.063 4.217 -0.154 RESID 71 (Q): C 177.019 177.019 177.563 -0.544 RESID 71 (Q): CA 58.007 58.007 56.793 1.214 RESID 71 (Q): CB 29.168 29.168 29.302 -0.134 RESID 71 (Q): H 7.266 7.266 7.604 -0.338 RESID 72 (R): N 116.364 116.364 119.025 -2.661 RESID 72 (R): HA 4.130 4.130 4.111 0.019 RESID 72 (R): C 175.803 175.803 176.205 -0.402 RESID 72 (R): CA 57.174 57.174 57.474 -0.300 RESID 72 (R): CB 32.638 32.638 31.251 1.387 RESID 72 (R): H 7.254 7.254 8.272 -1.018 RESID 73 (H): N 116.981 116.981 113.663 3.318 RESID 73 (H): HA 4.994 4.994 5.015 -0.021 RESID 73 (H): CA 53.252 53.252 53.301 -0.049 RESID 73 (H): CB 31.026 31.026 30.197 0.829 RESID 73 (H): H 8.828 8.828 7.570 1.258 RESID 74 (P): HA 4.435 4.435 4.397 0.038 RESID 74 (P): C 178.156 178.156 177.407 0.749 RESID 74 (P): CA 65.284 65.284 64.135 1.149 RESID 74 (P): CB 32.130 32.130 31.965 0.165 RESID 75 (M): N 114.676 114.676 116.955 -2.279 RESID 75 (M): HA 4.587 4.587 4.386 0.201 RESID 75 (M): C 176.067 176.067 175.717 0.350 RESID 75 (M): CA 54.304 54.304 56.482 -2.178 RESID 75 (M): CB 31.623 31.623 32.710 -1.087 RESID 75 (M): H 8.648 8.648 8.088 0.560 RESID 76 (L): N 125.720 125.720 117.866 7.854 RESID 76 (L): HA 4.293 4.293 4.493 -0.200 RESID 76 (L): CA 53.472 53.472 51.863 1.609 RESID 76 (L): CB 43.540 43.540 41.751 1.789 RESID 76 (L): H 7.342 7.342 7.386 -0.044 RESID 77 (P): HA 4.440 4.440 4.434 0.006 RESID 77 (P): C 175.062 175.062 175.590 -0.528 RESID 77 (P): CA 62.841 62.841 62.544 0.297 RESID 77 (P): CB 31.903 31.903 32.360 -0.457 RESID 78 (V): N 123.116 123.116 119.355 3.761 RESID 78 (V): HA 5.093 5.093 4.675 0.418 RESID 78 (V): C 175.776 175.776 174.564 1.212 RESID 78 (V): CA 60.083 60.083 61.051 -0.968 RESID 78 (V): CB 34.245 34.245 36.225 -1.980 RESID 78 (V): H 8.369 8.369 8.236 0.133 RESID 79 (I): N 129.166 129.166 121.867 7.299 RESID 79 (I): HA 4.499 4.499 4.592 -0.093 RESID 79 (I): C 174.295 174.295 175.202 -0.907 RESID 79 (I): CA 60.030 60.030 60.030 0.000 RESID 79 (I): CB 40.222 40.222 41.644 -1.422 RESID 79 (I): H 9.436 9.436 7.780 1.656 RESID 80 (I): N 128.234 128.234 125.627 2.607 RESID 80 (I): HA 5.253 5.253 4.445 0.808 RESID 80 (I): C 173.449 173.449 174.173 -0.724 RESID 80 (I): CA 56.265 56.265 60.031 -3.766 RESID 80 (I): CB 38.176 38.176 38.562 -0.386 RESID 80 (I): H 7.920 7.920 8.205 -0.285 RESID 81 (M): N 124.079 124.079 127.701 -3.622 RESID 81 (M): HA 5.489 5.489 4.835 0.654 RESID 81 (M): C 173.820 173.820 173.824 -0.004 RESID 81 (M): CA 52.889 52.889 54.725 -1.836 RESID 81 (M): CB 36.663 36.663 35.220 1.443 RESID 81 (M): H 9.028 9.028 8.330 0.698 RESID 82 (T): N 108.434 108.434 119.157 -10.723 RESID 82 (T): HA 5.134 5.134 4.587 0.547 RESID 82 (T): C 172.550 172.550 172.025 0.525 RESID 82 (T): CA 60.642 60.642 61.156 -0.514 RESID 82 (T): CB 68.843 68.843 70.463 -1.620 RESID 82 (T): H 7.098 7.098 8.321 -1.223 RESID 83 (A): N 128.991 128.991 123.329 5.662 RESID 83 (A): HA 4.678 4.678 4.829 -0.151 RESID 83 (A): C 177.812 177.812 178.194 -0.382 RESID 83 (A): CA 52.457 52.457 50.350 2.107 RESID 83 (A): CB 19.396 19.396 20.815 -1.419 RESID 83 (A): H 8.590 8.590 8.358 0.232 RESID 84 (H): N 121.904 121.904 116.072 5.832 RESID 84 (H): HA 4.576 4.576 4.249 0.327 RESID 84 (H): C 175.512 175.512 175.489 0.023 RESID 84 (H): CA 56.674 56.674 58.221 -1.547 RESID 84 (H): CB 29.589 29.589 29.370 0.219 RESID 84 (H): H 8.865 8.865 8.935 -0.070 RESID 85 (S): N 114.679 114.679 116.049 -1.370 RESID 85 (S): HA 4.303 4.303 4.008 0.295 RESID 85 (S): C 174.560 174.560 174.292 0.268 RESID 85 (S): CA 58.970 58.970 59.422 -0.452 RESID 85 (S): CB 62.829 62.829 62.898 -0.069 RESID 85 (S): H 8.016 8.016 7.522 0.494 RESID 86 (D): N 122.325 122.325 120.549 1.776 RESID 86 (D): HA 4.761 4.761 4.321 0.440 RESID 86 (D): C 176.094 176.094 177.113 -1.019 RESID 86 (D): CA 53.627 53.627 55.888 -2.260 RESID 86 (D): CB 40.942 40.942 40.420 0.522 RESID 86 (D): H 8.054 8.054 8.707 -0.653 RESID 87 (L): N 122.041 122.041 119.781 2.260 RESID 87 (L): HA 4.069 4.069 3.986 0.083 RESID 87 (L): C 177.892 177.892 177.530 0.362 RESID 87 (L): CA 57.182 57.182 57.282 -0.100 RESID 87 (L): CB 42.015 42.015 41.905 0.110 RESID 87 (L): H 8.005 8.005 7.500 0.505 RESID 88 (D): N 118.050 118.050 120.472 -2.422 RESID 88 (D): HA 4.370 4.370 4.239 0.131 RESID 88 (D): C 178.103 178.103 177.931 0.172 RESID 88 (D): CA 56.342 56.342 58.302 -1.960 RESID 88 (D): CB 40.280 40.280 40.219 0.061 RESID 88 (D): H 8.243 8.243 8.537 -0.294 RESID 89 (A): N 122.780 122.780 121.711 1.069 RESID 89 (A): HA 4.038 4.038 4.096 -0.058 RESID 89 (A): C 178.526 178.526 178.836 -0.310 RESID 89 (A): CA 54.655 54.655 54.273 0.382 RESID 89 (A): CB 18.809 18.809 18.203 0.607 RESID 89 (A): H 7.890 7.890 7.726 0.164 RESID 90 (A): N 120.040 120.040 121.248 -1.208 RESID 90 (A): HA 3.254 3.254 3.716 -0.462 RESID 90 (A): C 178.976 178.976 179.425 -0.449 RESID 90 (A): CA 55.050 55.050 54.858 0.192 RESID 90 (A): CB 17.725 17.725 17.897 -0.172 RESID 90 (A): H 7.513 7.513 7.977 -0.464 RESID 91 (V): N 116.635 116.635 117.791 -1.156 RESID 91 (V): HA 3.637 3.637 3.748 -0.111 RESID 91 (V): C 178.632 178.632 178.144 0.488 RESID 91 (V): CA 65.971 65.971 66.341 -0.370 RESID 91 (V): CB 31.623 31.623 31.249 0.374 RESID 91 (V): H 7.877 7.877 7.423 0.455 RESID 92 (S): N 115.439 115.439 115.522 -0.083 RESID 92 (S): HA 4.215 4.215 4.096 0.119 RESID 92 (S): C 175.961 175.961 176.489 -0.528 RESID 92 (S): CA 61.401 61.401 61.639 -0.238 RESID 92 (S): CB 62.966 62.966 62.954 0.012 RESID 92 (S): H 7.912 7.912 7.650 0.262 RESID 93 (A): N 122.647 122.647 123.825 -1.178 RESID 93 (A): HA 3.786 3.786 4.004 -0.218 RESID 93 (A): C 179.293 179.293 179.630 -0.337 RESID 93 (A): CA 55.172 55.172 54.862 0.310 RESID 93 (A): CB 17.161 17.161 17.918 -0.757 RESID 93 (A): H 8.199 8.199 7.949 0.250 RESID 94 (Y): N 117.796 117.796 117.985 -0.189 RESID 94 (Y): HA 4.283 4.283 4.290 -0.007 RESID 94 (Y): C 179.954 179.954 178.341 1.613 RESID 94 (Y): CA 61.216 61.216 60.490 0.726 RESID 94 (Y): CB 37.716 37.716 37.607 0.109 RESID 94 (Y): H 8.065 8.065 7.405 0.660 RESID 95 (Q): N 120.057 120.057 118.263 1.794 RESID 95 (Q): HA 4.005 4.005 4.039 -0.034 RESID 95 (Q): C 177.680 177.680 178.141 -0.461 RESID 95 (Q): CA 58.471 58.471 58.633 -0.162 RESID 95 (Q): CB 28.334 28.334 28.677 -0.344 RESID 95 (Q): H 8.513 8.513 7.586 0.927 RESID 96 (Q): N 115.323 115.323 116.040 -0.717 RESID 96 (Q): HA 4.321 4.321 4.284 0.037 RESID 96 (Q): C 175.538 175.538 176.960 -1.422 RESID 96 (Q): CA 55.379 55.379 56.343 -0.964 RESID 96 (Q): CB 28.915 28.915 29.835 -0.920 RESID 96 (Q): H 7.774 7.774 7.695 0.079 RESID 97 (G): N 104.173 104.173 107.770 -3.597 RESID 97 (G): C 175.168 175.168 174.058 1.110 RESID 97 (G): CA 45.491 45.491 44.511 0.980 RESID 97 (G): H 7.576 7.576 7.469 0.107 RESID 98 (A): N 123.484 123.484 120.554 2.930 RESID 98 (A): HA 4.266 4.266 4.181 0.085 RESID 98 (A): C 176.067 176.067 176.705 -0.638 RESID 98 (A): CA 53.008 53.008 52.698 0.310 RESID 98 (A): CB 18.556 18.556 19.902 -1.347 RESID 98 (A): H 8.358 8.358 7.663 0.695 RESID 99 (F): N 123.551 123.551 120.043 3.508 RESID 99 (F): HA 4.259 4.259 4.622 -0.363 RESID 99 (F): C 175.432 175.432 175.678 -0.246 RESID 99 (F): CA 60.274 60.274 59.258 1.016 RESID 99 (F): CB 40.375 40.375 40.771 -0.396 RESID 99 (F): H 9.477 9.477 8.600 0.877 RESID 100 (D): N 110.678 110.678 115.235 -4.557 RESID 100 (D): HA 4.547 4.547 4.953 -0.406 RESID 100 (D): C 173.053 173.053 173.740 -0.687 RESID 100 (D): CA 52.527 52.527 53.919 -1.391 RESID 100 (D): CB 44.789 44.789 43.569 1.220 RESID 100 (D): H 7.683 7.683 8.252 -0.569 RESID 101 (Y): N 122.174 122.174 121.581 0.593 RESID 101 (Y): HA 5.425 5.425 5.250 0.175 RESID 101 (Y): C 172.550 172.550 174.334 -1.784 RESID 101 (Y): CA 55.865 55.865 56.281 -0.416 RESID 101 (Y): CB 41.760 41.760 39.620 2.140 RESID 101 (Y): H 9.874 9.874 8.652 1.222 RESID 102 (L): N 129.337 129.337 130.881 -1.544 RESID 102 (L): HA 4.677 4.677 4.612 0.065 RESID 102 (L): CA 50.418 50.418 51.097 -0.679 RESID 102 (L): CB 45.066 45.066 42.660 2.405 RESID 102 (L): H 8.974 8.974 8.008 0.966 RESID 103 (P): HA 4.552 4.552 4.481 0.071 RESID 103 (P): C 176.067 176.067 175.544 0.523 RESID 103 (P): CA 61.951 61.951 62.255 -0.304 RESID 103 (P): CB 31.829 31.829 32.209 -0.380 RESID 104 (K): N 118.403 118.403 120.298 -1.895 RESID 104 (K): HA 4.459 4.459 5.008 -0.549 RESID 104 (K): CA 53.204 53.204 53.521 -0.317 RESID 104 (K): CB 34.500 34.500 31.755 2.745 RESID 104 (K): H 8.013 8.013 8.082 -0.069 RESID 105 (P): HA 4.258 4.258 4.431 -0.173 RESID 105 (P): C 174.930 174.930 175.936 -1.006 RESID 105 (P): CA 62.213 62.213 63.075 -0.862 RESID 105 (P): CB 34.151 34.151 31.923 2.228 RESID 106 (F): N 116.796 116.796 120.550 -3.754 RESID 106 (F): HA 5.169 5.169 4.738 0.431 RESID 106 (F): C 175.194 175.194 174.686 0.508 RESID 106 (F): CA 53.244 53.244 55.424 -2.180 RESID 106 (F): CB 40.477 40.477 40.696 -0.219 RESID 106 (F): H 7.399 7.399 7.359 0.040 RESID 107 (D): N 122.212 122.212 122.823 -0.611 RESID 107 (D): HA 4.823 4.823 4.997 -0.174 RESID 107 (D): C 177.812 177.812 177.001 0.811 RESID 107 (D): CA 53.392 53.392 53.632 -0.240 RESID 107 (D): CB 42.455 42.455 41.460 0.995 RESID 107 (D): H 9.047 9.047 8.662 0.385 RESID 108 (I): N 127.963 127.963 121.033 6.930 RESID 108 (I): HA 3.949 3.949 4.116 -0.167 RESID 108 (I): C 176.226 176.226 176.853 -0.627 RESID 108 (I): CA 63.105 63.105 64.378 -1.273 RESID 108 (I): CB 37.665 37.665 37.570 0.095 RESID 108 (I): H 8.898 8.898 8.501 0.397 RESID 109 (D): N 119.804 119.804 120.837 -1.033 RESID 109 (D): HA 4.393 4.393 4.364 0.029 RESID 109 (D): C 179.848 179.848 178.584 1.264 RESID 109 (D): CA 57.483 57.483 57.984 -0.501 RESID 109 (D): CB 39.986 39.986 40.365 -0.379 RESID 109 (D): H 8.098 8.098 8.592 -0.494 RESID 110 (E): N 121.667 121.667 119.399 2.268 RESID 110 (E): HA 4.085 4.085 4.333 -0.248 RESID 110 (E): C 178.976 178.976 178.042 0.934 RESID 110 (E): CA 58.790 58.790 57.987 0.803 RESID 110 (E): CB 29.330 29.330 29.714 -0.384 RESID 110 (E): H 8.059 8.059 8.027 0.032 RESID 111 (A): N 122.208 122.208 122.877 -0.669 RESID 111 (A): HA 3.758 3.758 4.205 -0.447 RESID 111 (A): C 178.605 178.605 179.364 -0.759 RESID 111 (A): CA 55.320 55.320 54.997 0.323 RESID 111 (A): CB 18.174 18.174 18.373 -0.199 RESID 111 (A): H 7.903 7.903 7.732 0.171 RESID 112 (V): N 116.429 116.429 118.247 -1.818 RESID 112 (V): HA 3.194 3.194 3.616 -0.422 RESID 112 (V): C 177.230 177.230 177.823 -0.593 RESID 112 (V): CA 67.154 67.154 67.176 -0.022 RESID 112 (V): CB 31.538 31.538 31.293 0.245 RESID 112 (V): H 8.032 8.032 8.171 -0.139 RESID 113 (A): N 120.198 120.198 120.474 -0.276 RESID 113 (A): HA 4.159 4.159 4.260 -0.101 RESID 113 (A): C 180.589 180.589 179.256 1.333 RESID 113 (A): CA 54.902 54.902 54.316 0.586 RESID 113 (A): CB 17.980 17.980 18.694 -0.714 RESID 113 (A): H 7.723 7.723 7.823 -0.100 RESID 114 (L): N 120.742 120.742 119.899 0.843 RESID 114 (L): HA 4.102 4.102 4.209 -0.107 RESID 114 (L): C 178.605 178.605 178.348 0.257 RESID 114 (L): CA 58.181 58.181 57.226 0.955 RESID 114 (L): CB 42.032 42.032 42.146 -0.114 RESID 114 (L): H 7.928 7.928 7.370 0.558 RESID 115 (V): N 119.478 119.478 118.725 0.753 RESID 115 (V): HA 3.250 3.250 3.598 -0.348 RESID 115 (V): C 177.548 177.548 178.334 -0.786 RESID 115 (V): CA 67.168 67.168 65.872 1.296 RESID 115 (V): CB 30.760 30.760 30.989 -0.229 RESID 115 (V): H 7.846 7.846 8.331 -0.485 RESID 116 (E): N 117.570 117.570 117.552 0.018 RESID 116 (E): HA 3.809 3.809 4.135 -0.326 RESID 116 (E): C 179.557 179.557 178.832 0.725 RESID 116 (E): CA 59.974 59.974 58.225 1.749 RESID 116 (E): CB 29.084 29.084 29.119 -0.035 RESID 116 (E): H 8.462 8.462 7.909 0.553 RESID 117 (R): N 120.263 120.263 119.709 0.554 RESID 117 (R): HA 4.109 4.109 4.085 0.024 RESID 117 (R): C 178.500 178.500 178.312 0.188 RESID 117 (R): CA 59.411 59.411 59.683 -0.272 RESID 117 (R): CB 30.414 30.414 30.226 0.188 RESID 117 (R): H 8.090 8.090 7.585 0.505 RESID 118 (A): N 122.157 122.157 119.524 2.633 RESID 118 (A): HA 3.467 3.467 4.164 -0.697 RESID 118 (A): C 178.632 178.632 179.675 -1.043 RESID 118 (A): CA 54.739 54.739 53.820 0.919 RESID 118 (A): CB 18.280 18.280 17.898 0.382 RESID 118 (A): H 8.005 8.005 7.278 0.727 RESID 119 (I): N 115.429 115.429 120.003 -4.574 RESID 119 (I): HA 3.706 3.706 3.716 -0.010 RESID 119 (I): C 177.442 177.442 178.540 -1.098 RESID 119 (I): CA 63.910 63.910 64.826 -0.916 RESID 119 (I): CB 37.939 37.939 37.586 0.353 RESID 119 (I): H 7.788 7.788 7.453 0.335 RESID 120 (S): N 114.902 114.902 116.236 -1.334 RESID 120 (S): HA 4.285 4.285 4.090 0.195 RESID 120 (S): C 175.142 175.142 176.726 -1.584 RESID 120 (S): CA 59.871 59.871 61.799 -1.928 RESID 120 (S): CB 63.522 63.522 62.772 0.750 RESID 120 (S): H 7.881 7.881 8.547 -0.666 RESID 121 (H): N 119.927 119.927 121.218 -1.291 RESID 121 (H): HA 4.439 4.439 4.228 0.211 RESID 121 (H): C 174.957 174.957 175.641 -0.684 RESID 121 (H): CA 57.362 57.362 58.369 -1.007 RESID 121 (H): CB 29.496 29.496 29.854 -0.358 RESID 121 (H): H 7.960 7.960 7.883 0.077 RESID 122 (Y): N 118.745 118.745 116.671 2.074 RESID 122 (Y): HA 4.455 4.455 4.882 -0.427 RESID 122 (Y): C 175.353 175.353 174.606 0.747 RESID 122 (Y): CA 58.528 58.528 57.484 1.044 RESID 122 (Y): CB 38.726 38.726 38.697 0.029 RESID 122 (Y): H 7.776 7.776 7.866 -0.090 RESID 123 (Q): N 121.424 121.424 119.796 1.628 RESID 123 (Q): HA 4.294 4.294 4.553 -0.259 RESID 123 (Q): C 174.560 174.560 174.010 0.550 RESID 123 (Q): CA 55.658 55.658 55.477 0.181 RESID 123 (Q): CB 29.877 29.877 32.373 -2.496 RESID 123 (Q): H 7.904 7.904 7.827 0.077 N HA C CA CB H RESID 3 (R): 5.282 0.466 -0.303 -0.376 3.095 -0.068 RESID 4 (G): 1.615 ----- -3.178 1.029 ----- -0.048 RESID 5 (I): 0.819 0.902 -0.148 -1.584 1.778 1.349 RESID 6 (V): 0.794 0.551 -0.870 -2.142 1.578 1.142 RESID 7 (W): -1.698 0.954 -0.533 -1.265 2.703 0.462 RESID 8 (V): -1.913 0.685 -0.256 -1.251 1.446 0.156 RESID 9 (V): -1.545 0.891 -1.505 -3.596 2.665 0.511 RESID 10 (D): -0.164 -0.274 0.281 2.146 0.434 -0.056 RESID 11 (D): 4.516 -0.109 0.721 2.037 0.423 0.640 RESID 12 (D): 3.955 0.079 0.948 -1.427 -2.402 2.648 RESID 13 (S): 3.810 -0.442 0.206 -0.232 -0.774 0.199 RESID 14 (S): 0.916 -0.028 0.267 0.499 -0.571 0.179 RESID 15 (I): 0.874 -0.005 0.008 -0.772 -1.103 -0.561 RESID 16 (R): -3.760 -0.434 -1.119 1.821 0.311 -0.925 RESID 17 (W): -5.114 0.124 0.148 -0.631 0.092 -0.628 RESID 18 (V): 0.284 0.994 1.501 0.815 1.424 0.599 RESID 19 (L): -1.416 0.316 -1.073 -0.077 0.448 0.647 RESID 20 (E): 1.373 0.168 -0.677 0.868 -0.246 0.560 RESID 21 (R): -1.377 -0.049 1.763 -0.126 0.157 -0.175 RESID 22 (A): 0.361 -0.032 1.100 0.148 0.170 0.328 RESID 23 (L): -1.510 0.115 -0.317 -0.166 -1.447 0.239 RESID 24 (A): 1.980 0.609 3.548 0.257 -0.502 0.138 RESID 25 (G): 1.877 ----- -0.810 0.938 ----- 0.128 RESID 26 (A): -0.248 -0.013 ----- -0.463 -0.874 -0.456 RESID 27 (G): -0.328 ----- -0.634 0.348 ----- -0.341 RESID 28 (L): -1.231 0.324 -0.511 -1.223 0.253 0.174 RESID 29 (T): 2.483 -0.147 0.249 0.182 -0.607 0.290 RESID 30 (C): 0.896 1.107 0.221 -0.715 1.223 0.112 RESID 31 (T): 0.695 -0.123 -0.124 0.164 -0.452 -0.077 RESID 32 (T): 1.409 0.605 0.121 -0.191 -0.248 0.428 RESID 33 (F): -0.513 0.019 -0.806 -2.545 3.170 0.249 RESID 34 (E): 3.553 -0.076 0.655 -0.437 0.790 0.657 RESID 35 (N): -7.455 -0.135 -1.402 0.419 -0.801 -0.222 RESID 36 (G): -3.788 ----- -0.769 0.451 ----- 0.391 RESID 37 (N): 1.521 0.131 2.009 0.360 -0.348 0.133 RESID 38 (E): -0.702 0.222 0.591 -0.243 1.352 0.430 RESID 39 (V): -0.652 -0.209 -1.217 0.053 0.176 -0.330 RESID 40 (L): -3.279 -0.050 0.952 -0.081 0.700 -0.401 RESID 41 (A): -0.377 0.227 1.804 -0.222 -0.015 0.014 RESID 42 (A): 2.793 -0.058 0.556 0.997 1.084 0.585 RESID 43 (L): -2.326 0.603 -2.474 -2.513 0.873 -0.130 RESID 44 (A): -1.503 0.076 -0.148 -0.307 -0.059 -0.759 RESID 45 (S): -4.082 0.243 -1.382 -1.439 1.326 -0.185 RESID 46 (K): 4.322 -0.017 -1.174 0.116 -0.159 -0.339 RESID 47 (T): -1.050 -0.103 ----- -0.419 1.014 -0.406 RESID 48 (P): ----- -0.030 -2.880 -0.967 -1.819 ----- RESID 49 (D): -3.726 0.091 -0.141 0.620 0.660 0.436 RESID 50 (V): -1.778 0.007 -1.357 -0.645 0.856 0.141 RESID 51 (L): 0.335 -0.042 -2.318 -0.098 0.944 -0.386 RESID 52 (L): 1.349 0.410 -2.169 0.534 3.849 1.188 RESID 53 (S): -0.369 1.113 0.306 -3.080 1.455 1.528 RESID 54 (D): 5.088 0.229 0.442 0.659 0.640 -0.361 RESID 55 (I): -0.998 -0.446 1.974 5.605 1.792 -0.422 RESID 56 (R): -5.574 -0.121 -1.228 0.723 -3.657 1.262 RESID 57 (M): 11.761 -0.337 ----- 0.398 2.892 -0.374 RESID 58 (P): ----- -0.047 -0.042 -0.852 -0.296 ----- RESID 59 (G): 4.610 ----- -0.759 0.179 ----- 0.131 RESID 60 (M): 5.681 -0.266 -0.791 0.239 0.539 -0.234 RESID 61 (D): 9.767 0.158 2.075 -0.279 0.861 0.517 RESID 62 (G): 0.076 ----- 0.068 1.570 ----- 1.538 RESID 63 (L): -1.614 -0.053 1.292 0.539 -1.882 0.278 RESID 64 (A): 3.880 0.052 2.403 -0.044 -0.019 0.627 RESID 65 (L): 2.167 -0.233 -0.595 0.917 -0.817 0.487 RESID 66 (L): 1.151 -0.243 -1.232 1.365 -0.002 0.640 RESID 67 (K): -1.090 0.054 1.047 0.857 0.363 -0.574 RESID 68 (Q): -1.986 -0.028 1.089 -0.124 -0.429 0.261 RESID 69 (I): 4.719 -0.252 -0.652 1.177 -0.136 1.398 RESID 70 (K): -1.412 -0.106 -0.061 -1.496 -0.751 1.154 RESID 71 (Q): -0.219 -0.154 -0.544 1.214 -0.134 -0.338 RESID 72 (R): -2.661 0.019 -0.402 -0.300 1.387 -1.018 RESID 73 (H): 3.318 -0.021 ----- -0.049 0.829 1.258 RESID 74 (P): ----- 0.038 0.749 1.149 0.165 ----- RESID 75 (M): -2.279 0.201 0.350 -2.178 -1.087 0.560 RESID 76 (L): 7.854 -0.200 ----- 1.609 1.789 -0.044 RESID 77 (P): ----- 0.006 -0.528 0.297 -0.457 ----- RESID 78 (V): 3.761 0.418 1.212 -0.968 -1.980 0.133 RESID 79 (I): 7.299 -0.093 -0.907 0.000 -1.422 1.656 RESID 80 (I): 2.607 0.808 -0.724 -3.766 -0.386 -0.285 RESID 81 (M): -3.622 0.654 -0.004 -1.836 1.443 0.698 RESID 82 (T): -10.723 0.547 0.525 -0.514 -1.620 -1.223 RESID 83 (A): 5.662 -0.151 -0.382 2.107 -1.419 0.232 RESID 84 (H): 5.832 0.327 0.023 -1.547 0.219 -0.070 RESID 85 (S): -1.370 0.295 0.268 -0.452 -0.069 0.494 RESID 86 (D): 1.776 0.440 -1.019 -2.260 0.522 -0.653 RESID 87 (L): 2.260 0.083 0.362 -0.100 0.110 0.505 RESID 88 (D): -2.422 0.131 0.172 -1.960 0.061 -0.294 RESID 89 (A): 1.069 -0.058 -0.310 0.382 0.607 0.164 RESID 90 (A): -1.208 -0.462 -0.449 0.192 -0.172 -0.464 RESID 91 (V): -1.156 -0.111 0.488 -0.370 0.374 0.455 RESID 92 (S): -0.083 0.119 -0.528 -0.238 0.012 0.262 RESID 93 (A): -1.178 -0.218 -0.337 0.310 -0.757 0.250 RESID 94 (Y): -0.189 -0.007 1.613 0.726 0.109 0.660 RESID 95 (Q): 1.794 -0.034 -0.461 -0.162 -0.344 0.927 RESID 96 (Q): -0.717 0.037 -1.422 -0.964 -0.920 0.079 RESID 97 (G): -3.597 ----- 1.110 0.980 ----- 0.107 RESID 98 (A): 2.930 0.085 -0.638 0.310 -1.347 0.695 RESID 99 (F): 3.508 -0.363 -0.246 1.016 -0.396 0.877 RESID 100 (D): -4.557 -0.406 -0.687 -1.391 1.220 -0.569 RESID 101 (Y): 0.593 0.175 -1.784 -0.416 2.140 1.222 RESID 102 (L): -1.544 0.065 ----- -0.679 2.405 0.966 RESID 103 (P): ----- 0.071 0.523 -0.304 -0.380 ----- RESID 104 (K): -1.895 -0.549 ----- -0.317 2.745 -0.069 RESID 105 (P): ----- -0.173 -1.006 -0.862 2.228 ----- RESID 106 (F): -3.754 0.431 0.508 -2.180 -0.219 0.040 RESID 107 (D): -0.611 -0.174 0.811 -0.240 0.995 0.385 RESID 108 (I): 6.930 -0.167 -0.627 -1.273 0.095 0.397 RESID 109 (D): -1.033 0.029 1.264 -0.501 -0.379 -0.494 RESID 110 (E): 2.268 -0.248 0.934 0.803 -0.384 0.032 RESID 111 (A): -0.669 -0.447 -0.759 0.323 -0.199 0.171 RESID 112 (V): -1.818 -0.422 -0.593 -0.022 0.245 -0.139 RESID 113 (A): -0.276 -0.101 1.333 0.586 -0.714 -0.100 RESID 114 (L): 0.843 -0.107 0.257 0.955 -0.114 0.558 RESID 115 (V): 0.753 -0.348 -0.786 1.296 -0.229 -0.485 RESID 116 (E): 0.018 -0.326 0.725 1.749 -0.035 0.553 RESID 117 (R): 0.554 0.024 0.188 -0.272 0.188 0.505 RESID 118 (A): 2.633 -0.697 -1.043 0.919 0.382 0.727 RESID 119 (I): -4.574 -0.010 -1.098 -0.916 0.353 0.335 RESID 120 (S): -1.334 0.195 -1.584 -1.928 0.750 -0.666 RESID 121 (H): -1.291 0.211 -0.684 -1.007 -0.358 0.077 RESID 122 (Y): 2.074 -0.427 0.747 1.044 0.029 -0.090 RESID 123 (Q): 1.628 -0.259 0.550 0.181 -2.496 0.077 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 115 Average Difference: -0.394 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 129 Average Difference: -0.073 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 115 Average Difference: 0.114 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 122 Average Difference: 0.137 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 115 Average Difference: -0.237 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 115 Average Difference: -0.222 +/- 0.612 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.539 -0.086 RESID 2 (Q): C 174.930 174.930 175.183 -0.253 RESID 2 (Q): CA 55.627 55.627 56.439 -0.812 RESID 2 (Q): CB 29.312 29.312 28.303 1.009 RESID 3 (R): N 121.349 121.349 124.568 -3.219 RESID 3 (R): HA 4.390 4.390 4.565 -0.175 RESID 3 (R): C 175.723 175.723 174.109 1.614 RESID 3 (R): CA 56.041 56.041 55.745 0.296 RESID 3 (R): CB 31.395 31.395 33.343 -1.948 RESID 3 (R): H 8.451 8.451 8.216 0.235 RESID 4 (G): N 107.889 107.889 108.741 -0.852 RESID 4 (G): C 171.122 171.122 172.611 -1.489 RESID 4 (G): CA 45.333 45.333 44.561 0.772 RESID 4 (G): H 8.037 8.037 8.335 -0.298 RESID 5 (I): N 122.674 122.674 121.065 1.609 RESID 5 (I): HA 4.731 4.731 3.919 0.812 RESID 5 (I): C 175.459 175.459 175.380 0.079 RESID 5 (I): CA 60.614 60.614 62.686 -2.072 RESID 5 (I): CB 39.535 39.535 37.790 1.745 RESID 5 (I): H 9.605 9.605 8.372 1.233 RESID 6 (V): N 127.532 127.532 127.662 -0.130 RESID 6 (V): HA 4.892 4.892 4.408 0.484 RESID 6 (V): C 174.110 174.110 175.337 -1.227 RESID 6 (V): CA 59.255 59.255 61.539 -2.284 RESID 6 (V): CB 34.530 34.530 33.344 1.186 RESID 6 (V): H 9.135 9.135 8.308 0.827 RESID 7 (W): N 127.409 127.409 129.343 -1.934 RESID 7 (W): HA 6.447 6.447 5.236 1.211 RESID 7 (W): C 175.089 175.089 174.993 0.096 RESID 7 (W): CA 52.797 52.797 54.649 -1.852 RESID 7 (W): CB 33.255 33.255 30.627 2.628 RESID 7 (W): H 8.544 8.544 8.185 0.359 RESID 8 (V): N 122.270 122.270 124.201 -1.931 RESID 8 (V): HA 5.135 5.135 4.461 0.674 RESID 8 (V): C 173.820 173.820 173.899 -0.079 RESID 8 (V): CA 60.457 60.457 61.572 -1.115 RESID 8 (V): CB 35.893 35.893 34.247 1.646 RESID 8 (V): H 8.643 8.643 8.528 0.115 RESID 9 (V): N 126.806 126.806 127.981 -1.175 RESID 9 (V): HA 5.192 5.192 4.258 0.934 RESID 9 (V): C 172.550 172.550 173.847 -1.297 RESID 9 (V): CA 58.384 58.384 61.023 -2.639 RESID 9 (V): CB 34.135 34.135 31.992 2.143 RESID 9 (V): H 9.113 9.113 8.616 0.497 RESID 10 (D): N 125.011 125.011 126.133 -1.122 RESID 10 (D): HA 4.554 4.554 4.777 -0.223 RESID 10 (D): C 174.877 174.877 174.254 0.623 RESID 10 (D): CA 55.066 55.066 53.613 1.453 RESID 10 (D): CB 44.131 44.131 43.919 0.212 RESID 10 (D): H 7.881 7.881 8.005 -0.124 RESID 11 (D): N 124.048 124.048 123.376 0.672 RESID 11 (D): HA 4.613 4.613 4.839 -0.226 RESID 11 (D): C 175.089 175.089 174.995 0.094 RESID 11 (D): CA 55.346 55.346 53.276 2.070 RESID 11 (D): CB 39.583 39.583 40.608 -1.025 RESID 11 (D): H 9.166 9.166 8.687 0.479 RESID 12 (D): N 125.165 125.165 122.936 2.229 RESID 12 (D): HA 4.757 4.757 4.819 -0.062 RESID 12 (D): C 176.993 176.993 176.094 0.899 RESID 12 (D): CA 53.112 53.112 54.233 -1.121 RESID 12 (D): CB 41.072 41.072 43.539 -2.467 RESID 12 (D): H 10.290 10.290 7.791 2.499 RESID 13 (S): N 123.818 123.818 120.130 3.688 RESID 13 (S): HA 3.719 3.719 4.332 -0.613 RESID 13 (S): C 176.146 176.146 176.053 0.093 RESID 13 (S): CA 61.341 61.341 61.127 0.214 RESID 13 (S): CB 62.638 62.638 63.745 -1.107 RESID 13 (S): H 8.993 8.993 8.808 0.185 RESID 14 (S): N 118.714 118.714 118.234 0.480 RESID 14 (S): HA 4.322 4.322 4.329 -0.007 RESID 14 (S): C 176.411 176.411 176.384 0.027 RESID 14 (S): CA 61.717 61.717 61.792 -0.075 RESID 14 (S): CB 62.554 62.554 62.939 -0.385 RESID 14 (S): H 8.499 8.499 7.909 0.590 RESID 15 (I): N 122.822 122.822 120.405 2.417 RESID 15 (I): HA 3.972 3.972 4.099 -0.127 RESID 15 (I): C 177.786 177.786 177.843 -0.057 RESID 15 (I): CA 60.784 60.784 61.728 -0.944 RESID 15 (I): CB 36.016 36.016 36.717 -0.701 RESID 15 (I): H 7.011 7.011 8.149 -1.138 RESID 16 (R): N 116.580 116.580 120.509 -3.929 RESID 16 (R): HA 3.711 3.711 4.096 -0.385 RESID 16 (R): C 177.336 177.336 178.209 -0.873 RESID 16 (R): CA 61.632 61.632 59.673 1.959 RESID 16 (R): CB 30.520 30.520 30.403 0.117 RESID 16 (R): H 7.370 7.370 8.135 -0.765 RESID 17 (W): N 116.893 116.893 121.922 -5.029 RESID 17 (W): HA 4.481 4.481 4.288 0.193 RESID 17 (W): C 178.394 178.394 177.830 0.564 RESID 17 (W): CA 60.482 60.482 61.616 -1.134 RESID 17 (W): CB 29.372 29.372 29.096 0.276 RESID 17 (W): H 8.020 8.020 8.595 -0.575 RESID 18 (V): N 116.799 116.799 116.033 0.766 RESID 18 (V): HA 3.662 3.662 2.637 1.025 RESID 18 (V): C 179.161 179.161 177.717 1.444 RESID 18 (V): CA 65.858 65.858 65.583 0.275 RESID 18 (V): CB 31.792 31.792 30.961 0.831 RESID 18 (V): H 8.085 8.085 7.500 0.585 RESID 19 (L): N 119.595 119.595 120.088 -0.493 RESID 19 (L): HA 4.083 4.083 3.820 0.263 RESID 19 (L): C 177.759 177.759 178.809 -1.050 RESID 19 (L): CA 57.971 57.971 57.875 0.096 RESID 19 (L): CB 41.863 41.863 41.583 0.280 RESID 19 (L): H 8.035 8.035 7.140 0.895 RESID 20 (E): N 120.318 120.318 120.404 -0.086 RESID 20 (E): HA 4.007 4.007 3.892 0.115 RESID 20 (E): C 178.500 178.500 179.285 -0.785 RESID 20 (E): CA 60.567 60.567 59.462 1.105 RESID 20 (E): CB 29.073 29.073 29.489 -0.416 RESID 20 (E): H 8.417 8.417 8.620 -0.203 RESID 21 (R): N 115.981 115.981 117.990 -2.009 RESID 21 (R): HA 3.898 3.898 3.961 -0.063 RESID 21 (R): C 179.769 179.769 177.851 1.918 RESID 21 (R): CA 58.491 58.491 58.454 0.037 RESID 21 (R): CB 29.966 29.966 29.962 0.004 RESID 21 (R): H 7.579 7.579 8.329 -0.750 RESID 22 (A): N 122.267 122.267 121.767 0.500 RESID 22 (A): HA 4.110 4.110 4.168 -0.058 RESID 22 (A): C 180.456 180.456 179.627 0.829 RESID 22 (A): CA 54.643 54.643 54.515 0.128 RESID 22 (A): CB 19.225 19.225 18.642 0.584 RESID 22 (A): H 7.933 7.933 7.547 0.386 RESID 23 (L): N 118.139 118.139 120.057 -1.918 RESID 23 (L): HA 4.005 4.005 3.957 0.048 RESID 23 (L): C 178.843 178.843 179.112 -0.269 RESID 23 (L): CA 57.765 57.765 58.024 -0.259 RESID 23 (L): CB 39.919 39.919 41.425 -1.506 RESID 23 (L): H 8.855 8.855 8.678 0.177 RESID 24 (A): N 122.164 122.164 120.484 1.680 RESID 24 (A): HA 4.665 4.665 4.023 0.642 RESID 24 (A): C 183.206 183.206 179.770 3.436 RESID 24 (A): CA 54.812 54.812 54.737 0.075 RESID 24 (A): CB 17.820 17.820 18.254 -0.434 RESID 24 (A): H 8.238 8.238 8.187 0.051 RESID 25 (G): N 106.903 106.903 105.770 1.133 RESID 25 (G): C 174.375 174.375 175.675 -1.300 RESID 25 (G): CA 46.550 46.550 45.564 0.986 RESID 25 (G): H 7.907 7.907 7.687 0.220 RESID 26 (A): N 121.832 121.832 122.805 -0.973 RESID 26 (A): HA 4.505 4.505 4.253 0.252 RESID 26 (A): CA 51.585 51.585 52.522 -0.937 RESID 26 (A): CB 18.799 18.799 19.428 -0.629 RESID 26 (A): H 7.316 7.316 8.052 -0.736 RESID 27 (G): N 106.146 106.146 105.551 0.595 RESID 27 (G): C 174.057 174.057 174.585 -0.528 RESID 27 (G): CA 45.333 45.333 44.881 0.452 RESID 27 (G): H 7.868 7.868 8.273 -0.405 RESID 28 (L): N 120.273 120.273 121.514 -1.241 RESID 28 (L): HA 4.575 4.575 4.152 0.423 RESID 28 (L): C 175.988 175.988 177.225 -1.237 RESID 28 (L): CA 53.881 53.881 54.936 -1.055 RESID 28 (L): CB 42.540 42.540 42.096 0.444 RESID 28 (L): H 7.659 7.659 7.516 0.143 RESID 29 (T): N 118.173 118.173 118.447 -0.274 RESID 29 (T): HA 4.346 4.346 4.192 0.154 RESID 29 (T): C 173.344 173.344 173.767 -0.423 RESID 29 (T): CA 62.598 62.598 63.410 -0.812 RESID 29 (T): CB 69.423 69.423 67.608 1.815 RESID 29 (T): H 8.562 8.562 8.284 0.278 RESID 30 (C): N 128.450 128.450 127.335 1.115 RESID 30 (C): HA 6.012 6.012 4.444 1.568 RESID 30 (C): C 173.978 173.978 174.463 -0.485 RESID 30 (C): CA 56.424 56.424 58.966 -2.542 RESID 30 (C): CB 29.615 29.615 28.707 0.908 RESID 30 (C): H 9.035 9.035 8.214 0.821 RESID 31 (T): N 126.377 126.377 123.368 3.009 RESID 31 (T): HA 4.442 4.442 4.537 -0.095 RESID 31 (T): C 172.683 172.683 172.651 0.032 RESID 31 (T): CA 61.956 61.956 61.460 0.496 RESID 31 (T): CB 70.624 70.624 71.990 -1.367 RESID 31 (T): H 8.510 8.510 8.330 0.180 RESID 32 (T): N 115.988 115.988 112.111 3.877 RESID 32 (T): HA 5.454 5.454 4.733 0.721 RESID 32 (T): C 172.259 172.259 172.734 -0.475 RESID 32 (T): CA 59.101 59.101 60.736 -1.635 RESID 32 (T): CB 71.173 71.173 71.567 -0.394 RESID 32 (T): H 8.301 8.301 7.609 0.692 RESID 33 (F): N 117.690 117.690 118.590 -0.900 RESID 33 (F): HA 4.723 4.723 4.751 -0.028 RESID 33 (F): C 174.507 174.507 175.497 -0.990 RESID 33 (F): CA 56.504 56.504 58.270 -1.766 RESID 33 (F): CB 43.589 43.589 42.396 1.193 RESID 33 (F): H 8.834 8.834 8.479 0.355 RESID 34 (E): N 118.296 118.296 115.057 3.239 RESID 34 (E): HA 4.451 4.451 4.180 0.271 RESID 34 (E): C 174.957 174.957 175.908 -0.951 RESID 34 (E): CA 56.661 56.661 58.890 -2.229 RESID 34 (E): CB 31.792 31.792 28.532 3.260 RESID 34 (E): H 9.096 9.096 8.813 0.283 RESID 35 (N): N 108.486 108.486 118.656 -10.170 RESID 35 (N): HA 4.960 4.960 5.096 -0.136 RESID 35 (N): C 175.353 175.353 176.704 -1.351 RESID 35 (N): CA 52.364 52.364 51.547 0.817 RESID 35 (N): CB 40.932 40.932 39.945 0.987 RESID 35 (N): H 7.286 7.286 8.118 -0.832 RESID 36 (G): N 105.329 105.329 110.576 -5.247 RESID 36 (G): C 174.586 174.586 175.270 -0.684 RESID 36 (G): CA 47.533 47.533 47.175 0.358 RESID 36 (G): H 9.369 9.369 9.025 0.344 RESID 37 (N): N 120.396 120.396 117.761 2.635 RESID 37 (N): HA 4.362 4.362 4.296 0.066 RESID 37 (N): C 178.791 178.791 177.060 1.731 RESID 37 (N): CA 56.843 56.843 55.861 0.982 RESID 37 (N): CB 37.716 37.716 38.139 -0.423 RESID 37 (N): H 8.440 8.440 8.284 0.156 RESID 38 (E): N 119.334 119.334 119.366 -0.032 RESID 38 (E): HA 4.058 4.058 4.137 -0.079 RESID 38 (E): C 179.372 179.372 178.957 0.415 RESID 38 (E): CA 58.790 58.790 59.365 -0.575 RESID 38 (E): CB 30.692 30.692 29.918 0.774 RESID 38 (E): H 8.063 8.063 8.042 0.021 RESID 39 (V): N 119.047 119.047 119.953 -0.906 RESID 39 (V): HA 2.599 2.599 2.708 -0.109 RESID 39 (V): C 176.807 176.807 177.697 -0.890 RESID 39 (V): CA 65.222 65.222 65.481 -0.258 RESID 39 (V): CB 31.078 31.078 30.573 0.505 RESID 39 (V): H 6.844 6.844 7.315 -0.471 RESID 40 (L): N 118.385 118.385 121.850 -3.465 RESID 40 (L): HA 3.929 3.929 3.936 -0.007 RESID 40 (L): C 179.584 179.584 178.287 1.297 RESID 40 (L): CA 57.943 57.943 58.357 -0.414 RESID 40 (L): CB 40.932 40.932 40.216 0.716 RESID 40 (L): H 7.715 7.715 7.885 -0.170 RESID 41 (A): N 120.091 120.091 120.766 -0.675 RESID 41 (A): HA 4.158 4.158 3.998 0.160 RESID 41 (A): C 180.562 180.562 178.830 1.732 RESID 41 (A): CA 54.717 54.717 54.797 -0.080 RESID 41 (A): CB 17.853 17.853 18.107 -0.254 RESID 41 (A): H 7.671 7.671 7.986 -0.315 RESID 42 (A): N 122.650 122.650 119.532 3.118 RESID 42 (A): HA 4.221 4.221 4.349 -0.128 RESID 42 (A): C 180.166 180.166 179.582 0.584 RESID 42 (A): CA 54.974 54.974 54.105 0.869 RESID 42 (A): CB 19.488 19.488 18.912 0.576 RESID 42 (A): H 7.573 7.573 7.286 0.287 RESID 43 (L): N 119.321 119.321 120.608 -1.287 RESID 43 (L): HA 5.260 5.260 4.560 0.700 RESID 43 (L): C 177.389 177.389 179.389 -2.000 RESID 43 (L): CA 55.446 55.446 57.703 -2.257 RESID 43 (L): CB 42.879 42.879 42.204 0.675 RESID 43 (L): H 8.289 8.289 8.388 -0.099 RESID 44 (A): N 118.995 118.995 118.042 0.953 RESID 44 (A): HA 4.232 4.232 4.118 0.114 RESID 44 (A): C 178.738 178.738 178.435 0.303 RESID 44 (A): CA 54.353 54.353 54.337 0.016 RESID 44 (A): CB 18.674 18.674 18.782 -0.108 RESID 44 (A): H 7.307 7.307 8.013 -0.706 RESID 45 (S): N 108.530 108.530 112.362 -3.832 RESID 45 (S): HA 4.761 4.761 4.539 0.222 RESID 45 (S): C 173.344 173.344 174.740 -1.396 RESID 45 (S): CA 58.682 58.682 59.650 -0.968 RESID 45 (S): CB 65.446 65.446 64.355 1.091 RESID 45 (S): H 7.772 7.772 7.493 0.279 RESID 46 (K): N 122.965 122.965 120.055 2.910 RESID 46 (K): HA 4.608 4.608 4.629 -0.021 RESID 46 (K): C 172.815 172.815 174.380 -1.565 RESID 46 (K): CA 55.601 55.601 55.624 -0.023 RESID 46 (K): CB 36.399 36.399 35.576 0.823 RESID 46 (K): H 8.096 8.096 8.593 -0.497 RESID 47 (T): N 111.524 111.524 115.505 -3.981 RESID 47 (T): HA 4.307 4.307 4.499 -0.192 RESID 47 (T): CA 57.896 57.896 58.884 -0.988 RESID 47 (T): CB 70.570 70.570 69.031 1.538 RESID 47 (T): H 7.708 7.708 8.272 -0.564 RESID 48 (P): HA 3.944 3.944 3.901 0.043 RESID 48 (P): C 173.079 173.079 175.831 -2.752 RESID 48 (P): CA 60.922 60.922 61.920 -0.999 RESID 48 (P): CB 30.353 30.353 31.987 -1.634 RESID 49 (D): N 115.001 115.001 117.126 -2.125 RESID 49 (D): HA 4.460 4.460 4.725 -0.265 RESID 49 (D): C 175.591 175.591 174.688 0.903 RESID 49 (D): CA 56.504 56.504 53.844 2.660 RESID 49 (D): CB 42.625 42.625 43.703 -1.078 RESID 49 (D): H 8.535 8.535 8.007 0.528 RESID 50 (V): N 111.832 111.832 116.347 -4.515 RESID 50 (V): HA 4.316 4.316 4.359 -0.043 RESID 50 (V): C 171.572 171.572 173.020 -1.448 RESID 50 (V): CA 60.398 60.398 61.444 -1.046 RESID 50 (V): CB 34.650 34.650 33.211 1.439 RESID 50 (V): H 7.194 7.194 7.257 -0.063 RESID 51 (L): N 127.785 127.785 128.952 -1.167 RESID 51 (L): HA 5.376 5.376 5.523 -0.147 RESID 51 (L): C 173.264 173.264 174.614 -1.350 RESID 51 (L): CA 53.137 53.137 52.812 0.325 RESID 51 (L): CB 46.680 46.680 46.317 0.363 RESID 51 (L): H 8.049 8.049 8.299 -0.250 RESID 52 (L): N 128.943 128.943 125.050 3.893 RESID 52 (L): HA 5.312 5.312 5.055 0.257 RESID 52 (L): C 174.692 174.692 176.709 -2.017 RESID 52 (L): CA 54.313 54.313 53.556 0.757 RESID 52 (L): CB 43.961 43.961 41.150 2.811 RESID 52 (L): H 9.278 9.278 8.029 1.249 RESID 53 (S): N 116.717 116.717 119.325 -2.608 RESID 53 (S): HA 5.395 5.395 4.214 1.181 RESID 53 (S): C 173.608 173.608 173.004 0.604 RESID 53 (S): CA 56.226 56.226 60.156 -3.930 RESID 53 (S): CB 65.753 65.753 64.157 1.596 RESID 53 (S): H 9.256 9.256 7.978 1.278 RESID 54 (D): N 127.909 127.909 126.131 1.778 RESID 54 (D): HA 5.622 5.622 5.467 0.155 RESID 54 (D): C 175.723 175.723 175.495 0.228 RESID 54 (D): CA 53.268 53.268 52.199 1.069 RESID 54 (D): CB 44.386 44.386 43.248 1.138 RESID 54 (D): H 8.219 8.219 8.636 -0.417 RESID 55 (I): N 117.015 117.015 118.363 -1.348 RESID 55 (I): HA 4.116 4.116 4.447 -0.331 RESID 55 (I): C 176.913 176.913 174.993 1.920 RESID 55 (I): CA 65.290 65.290 59.823 5.467 RESID 55 (I): CB 38.487 38.487 36.795 1.692 RESID 55 (I): H 7.812 7.812 8.154 -0.342 RESID 56 (R): N 117.365 117.365 122.441 -5.076 RESID 56 (R): HA 4.379 4.379 4.487 -0.108 RESID 56 (R): C 172.788 172.788 173.934 -1.146 RESID 56 (R): CA 57.034 57.034 56.317 0.717 RESID 56 (R): CB 27.600 27.600 31.505 -3.905 RESID 56 (R): H 8.991 8.991 7.991 1.000 RESID 57 (M): N 129.539 129.539 118.113 11.426 RESID 57 (M): HA 4.767 4.767 5.043 -0.276 RESID 57 (M): CA 53.641 53.641 53.195 0.446 RESID 57 (M): CB 36.484 36.484 33.371 3.113 RESID 57 (M): H 7.501 7.501 7.907 -0.406 RESID 58 (P): HA 4.379 4.379 4.393 -0.014 RESID 58 (P): C 177.495 177.495 177.843 -0.348 RESID 58 (P): CA 63.104 63.104 63.911 -0.807 RESID 58 (P): CB 31.922 31.922 32.237 -0.315 RESID 59 (G): N 112.312 112.312 107.392 4.920 RESID 59 (G): C 173.793 173.793 174.384 -0.591 RESID 59 (G): CA 46.430 46.430 46.420 0.010 RESID 59 (G): H 8.656 8.656 8.596 0.060 RESID 60 (M): N 124.343 124.343 117.696 6.647 RESID 60 (M): HA 4.344 4.344 4.532 -0.188 RESID 60 (M): C 174.190 174.190 174.715 -0.525 RESID 60 (M): CA 55.871 55.871 55.727 0.144 RESID 60 (M): CB 34.955 34.955 34.200 0.755 RESID 60 (M): H 7.778 7.778 7.908 -0.130 RESID 61 (D): N 124.993 124.993 115.590 9.403 RESID 61 (D): HA 4.870 4.870 4.737 0.133 RESID 61 (D): C 176.966 176.966 175.000 1.966 RESID 61 (D): CA 53.490 53.490 53.717 -0.227 RESID 61 (D): CB 42.347 42.347 41.434 0.913 RESID 61 (D): H 8.378 8.378 7.800 0.578 RESID 62 (G): N 105.163 105.163 105.240 -0.077 RESID 62 (G): C 175.935 175.935 175.672 0.263 RESID 62 (G): CA 46.755 46.755 45.202 1.553 RESID 62 (G): H 10.153 10.153 8.663 1.490 RESID 63 (L): N 120.509 120.509 121.550 -1.041 RESID 63 (L): HA 4.293 4.293 4.212 0.081 RESID 63 (L): C 179.293 179.293 178.075 1.218 RESID 63 (L): CA 57.148 57.148 56.632 0.516 RESID 63 (L): CB 40.053 40.053 41.973 -1.920 RESID 63 (L): H 8.119 8.119 7.930 0.189 RESID 64 (A): N 126.234 126.234 122.149 4.085 RESID 64 (A): HA 4.112 4.112 4.055 0.057 RESID 64 (A): C 181.223 181.223 178.696 2.527 RESID 64 (A): CA 54.802 54.802 54.759 0.043 RESID 64 (A): CB 18.133 18.133 18.256 -0.123 RESID 64 (A): H 8.303 8.303 7.655 0.648 RESID 65 (L): N 120.067 120.067 118.104 1.963 RESID 65 (L): HA 4.044 4.044 4.239 -0.195 RESID 65 (L): C 177.548 177.548 178.753 -1.205 RESID 65 (L): CA 58.197 58.197 57.074 1.123 RESID 65 (L): CB 41.727 41.727 42.485 -0.758 RESID 65 (L): H 8.398 8.398 7.936 0.462 RESID 66 (L): N 120.890 120.890 121.019 -0.129 RESID 66 (L): HA 3.848 3.848 3.956 -0.108 RESID 66 (L): C 177.230 177.230 178.089 -0.859 RESID 66 (L): CA 58.736 58.736 57.435 1.301 RESID 66 (L): CB 41.803 41.803 41.744 0.059 RESID 66 (L): H 8.203 8.203 7.745 0.458 RESID 67 (K): N 116.919 116.919 118.466 -1.547 RESID 67 (K): HA 4.004 4.004 3.924 0.080 RESID 67 (K): C 179.452 179.452 179.016 0.436 RESID 67 (K): CA 59.733 59.733 59.030 0.703 RESID 67 (K): CB 32.415 32.415 32.108 0.307 RESID 67 (K): H 7.667 7.667 7.944 -0.277 RESID 68 (Q): N 116.851 116.851 118.541 -1.690 RESID 68 (Q): HA 4.046 4.046 4.064 -0.018 RESID 68 (Q): C 179.319 179.319 178.258 1.061 RESID 68 (Q): CA 58.820 58.820 58.898 -0.078 RESID 68 (Q): CB 28.660 28.660 29.366 -0.706 RESID 68 (Q): H 7.677 7.677 7.718 -0.041 RESID 69 (I): N 120.670 120.670 115.477 5.193 RESID 69 (I): HA 3.564 3.564 3.847 -0.283 RESID 69 (I): C 177.786 177.786 177.604 0.182 RESID 69 (I): CA 65.381 65.381 64.088 1.293 RESID 69 (I): CB 37.186 37.186 37.428 -0.242 RESID 69 (I): H 8.918 8.918 7.390 1.528 RESID 70 (K): N 118.002 118.002 117.415 0.587 RESID 70 (K): HA 3.936 3.936 4.161 -0.225 RESID 70 (K): C 177.944 177.944 178.203 -0.259 RESID 70 (K): CA 57.351 57.351 57.661 -0.310 RESID 70 (K): CB 31.440 31.440 32.323 -0.883 RESID 70 (K): H 8.592 8.592 7.987 0.605 RESID 71 (Q): N 114.891 114.891 117.847 -2.956 RESID 71 (Q): HA 4.063 4.063 4.216 -0.153 RESID 71 (Q): C 177.019 177.019 178.142 -1.123 RESID 71 (Q): CA 58.007 58.007 57.169 0.838 RESID 71 (Q): CB 29.168 29.168 29.474 -0.306 RESID 71 (Q): H 7.266 7.266 7.492 -0.226 RESID 72 (R): N 116.364 116.364 119.387 -3.023 RESID 72 (R): HA 4.130 4.130 3.953 0.177 RESID 72 (R): C 175.803 175.803 175.618 0.185 RESID 72 (R): CA 57.174 57.174 58.180 -1.006 RESID 72 (R): CB 32.638 32.638 30.453 2.185 RESID 72 (R): H 7.254 7.254 8.122 -0.868 RESID 73 (H): N 116.981 116.981 109.873 7.108 RESID 73 (H): HA 4.994 4.994 4.881 0.113 RESID 73 (H): CA 53.252 53.252 53.309 -0.057 RESID 73 (H): CB 31.026 31.026 29.565 1.461 RESID 73 (H): H 8.828 8.828 7.177 1.651 RESID 74 (P): HA 4.435 4.435 4.506 -0.071 RESID 74 (P): C 178.156 178.156 177.560 0.596 RESID 74 (P): CA 65.284 65.284 64.040 1.244 RESID 74 (P): CB 32.130 32.130 31.888 0.242 RESID 75 (M): N 114.676 114.676 117.192 -2.516 RESID 75 (M): HA 4.587 4.587 4.367 0.220 RESID 75 (M): C 176.067 176.067 175.686 0.381 RESID 75 (M): CA 54.304 54.304 56.254 -1.950 RESID 75 (M): CB 31.623 31.623 32.758 -1.135 RESID 75 (M): H 8.648 8.648 7.949 0.699 RESID 76 (L): N 125.720 125.720 119.107 6.613 RESID 76 (L): HA 4.293 4.293 4.351 -0.058 RESID 76 (L): CA 53.472 53.472 52.171 1.301 RESID 76 (L): CB 43.540 43.540 41.614 1.926 RESID 76 (L): H 7.342 7.342 7.362 -0.020 RESID 77 (P): HA 4.440 4.440 4.416 0.024 RESID 77 (P): C 175.062 175.062 175.458 -0.396 RESID 77 (P): CA 62.841 62.841 62.832 0.009 RESID 77 (P): CB 31.903 31.903 31.881 0.022 RESID 78 (V): N 123.116 123.116 123.433 -0.317 RESID 78 (V): HA 5.093 5.093 4.299 0.794 RESID 78 (V): C 175.776 175.776 174.790 0.986 RESID 78 (V): CA 60.083 60.083 61.413 -1.330 RESID 78 (V): CB 34.245 34.245 35.090 -0.845 RESID 78 (V): H 8.369 8.369 8.204 0.165 RESID 79 (I): N 129.166 129.166 123.954 5.212 RESID 79 (I): HA 4.499 4.499 4.554 -0.055 RESID 79 (I): C 174.295 174.295 174.633 -0.338 RESID 79 (I): CA 60.030 60.030 59.792 0.238 RESID 79 (I): CB 40.222 40.222 41.447 -1.225 RESID 79 (I): H 9.436 9.436 8.118 1.318 RESID 80 (I): N 128.234 128.234 125.123 3.111 RESID 80 (I): HA 5.253 5.253 4.332 0.921 RESID 80 (I): C 173.449 173.449 174.407 -0.958 RESID 80 (I): CA 56.265 56.265 60.119 -3.854 RESID 80 (I): CB 38.176 38.176 37.838 0.338 RESID 80 (I): H 7.920 7.920 8.197 -0.277 RESID 81 (M): N 124.079 124.079 128.646 -4.567 RESID 81 (M): HA 5.489 5.489 4.777 0.712 RESID 81 (M): C 173.820 173.820 173.756 0.064 RESID 81 (M): CA 52.889 52.889 54.428 -1.540 RESID 81 (M): CB 36.663 36.663 35.214 1.450 RESID 81 (M): H 9.028 9.028 8.899 0.129 RESID 82 (T): N 108.434 108.434 118.535 -10.101 RESID 82 (T): HA 5.134 5.134 4.529 0.605 RESID 82 (T): C 172.550 172.550 171.874 0.676 RESID 82 (T): CA 60.642 60.642 61.285 -0.643 RESID 82 (T): CB 68.843 68.843 70.797 -1.954 RESID 82 (T): H 7.098 7.098 8.272 -1.174 RESID 83 (A): N 128.991 128.991 123.495 5.496 RESID 83 (A): HA 4.678 4.678 4.857 -0.179 RESID 83 (A): C 177.812 177.812 176.819 0.993 RESID 83 (A): CA 52.457 52.457 50.397 2.060 RESID 83 (A): CB 19.396 19.396 20.985 -1.589 RESID 83 (A): H 8.590 8.590 8.445 0.145 RESID 84 (H): N 121.904 121.904 114.840 7.064 RESID 84 (H): HA 4.576 4.576 4.257 0.319 RESID 84 (H): C 175.512 175.512 175.994 -0.482 RESID 84 (H): CA 56.674 56.674 58.088 -1.414 RESID 84 (H): CB 29.589 29.589 29.478 0.111 RESID 84 (H): H 8.865 8.865 8.881 -0.016 RESID 85 (S): N 114.679 114.679 115.711 -1.032 RESID 85 (S): HA 4.303 4.303 4.009 0.294 RESID 85 (S): C 174.560 174.560 174.163 0.397 RESID 85 (S): CA 58.970 58.970 59.811 -0.841 RESID 85 (S): CB 62.829 62.829 63.137 -0.308 RESID 85 (S): H 8.016 8.016 7.699 0.317 RESID 86 (D): N 122.325 122.325 119.599 2.726 RESID 86 (D): HA 4.761 4.761 4.412 0.349 RESID 86 (D): C 176.094 176.094 177.626 -1.532 RESID 86 (D): CA 53.627 53.627 56.021 -2.394 RESID 86 (D): CB 40.942 40.942 40.070 0.872 RESID 86 (D): H 8.054 8.054 8.648 -0.594 RESID 87 (L): N 122.041 122.041 120.028 2.013 RESID 87 (L): HA 4.069 4.069 4.002 0.067 RESID 87 (L): C 177.892 177.892 177.145 0.747 RESID 87 (L): CA 57.182 57.182 57.333 -0.151 RESID 87 (L): CB 42.015 42.015 41.703 0.312 RESID 87 (L): H 8.005 8.005 7.480 0.525 RESID 88 (D): N 118.050 118.050 119.790 -1.740 RESID 88 (D): HA 4.370 4.370 4.220 0.150 RESID 88 (D): C 178.103 178.103 177.593 0.510 RESID 88 (D): CA 56.342 56.342 56.846 -0.504 RESID 88 (D): CB 40.280 40.280 39.552 0.728 RESID 88 (D): H 8.243 8.243 8.473 -0.230 RESID 89 (A): N 122.780 122.780 121.157 1.623 RESID 89 (A): HA 4.038 4.038 4.083 -0.045 RESID 89 (A): C 178.526 178.526 179.190 -0.664 RESID 89 (A): CA 54.655 54.655 54.129 0.526 RESID 89 (A): CB 18.809 18.809 18.330 0.479 RESID 89 (A): H 7.890 7.890 7.768 0.122 RESID 90 (A): N 120.040 120.040 121.187 -1.147 RESID 90 (A): HA 3.254 3.254 3.832 -0.578 RESID 90 (A): C 178.976 178.976 179.531 -0.555 RESID 90 (A): CA 55.050 55.050 54.883 0.167 RESID 90 (A): CB 17.725 17.725 17.948 -0.223 RESID 90 (A): H 7.513 7.513 8.001 -0.488 RESID 91 (V): N 116.635 116.635 117.814 -1.179 RESID 91 (V): HA 3.637 3.637 3.715 -0.078 RESID 91 (V): C 178.632 178.632 178.159 0.473 RESID 91 (V): CA 65.971 65.971 66.234 -0.263 RESID 91 (V): CB 31.623 31.623 31.584 0.039 RESID 91 (V): H 7.877 7.877 7.497 0.380 RESID 92 (S): N 115.439 115.439 114.802 0.637 RESID 92 (S): HA 4.215 4.215 4.116 0.099 RESID 92 (S): C 175.961 175.961 176.180 -0.219 RESID 92 (S): CA 61.401 61.401 61.587 -0.187 RESID 92 (S): CB 62.966 62.966 62.891 0.075 RESID 92 (S): H 7.912 7.912 7.788 0.124 RESID 93 (A): N 122.647 122.647 123.591 -0.944 RESID 93 (A): HA 3.786 3.786 4.027 -0.241 RESID 93 (A): C 179.293 179.293 179.655 -0.362 RESID 93 (A): CA 55.172 55.172 54.923 0.249 RESID 93 (A): CB 17.161 17.161 17.994 -0.833 RESID 93 (A): H 8.199 8.199 8.060 0.139 RESID 94 (Y): N 117.796 117.796 118.187 -0.391 RESID 94 (Y): HA 4.283 4.283 4.249 0.034 RESID 94 (Y): C 179.954 179.954 178.310 1.644 RESID 94 (Y): CA 61.216 61.216 61.404 -0.188 RESID 94 (Y): CB 37.716 37.716 37.840 -0.124 RESID 94 (Y): H 8.065 8.065 7.548 0.517 RESID 95 (Q): N 120.057 120.057 118.324 1.733 RESID 95 (Q): HA 4.005 4.005 4.028 -0.023 RESID 95 (Q): C 177.680 177.680 178.162 -0.482 RESID 95 (Q): CA 58.471 58.471 58.650 -0.179 RESID 95 (Q): CB 28.334 28.334 28.681 -0.347 RESID 95 (Q): H 8.513 8.513 7.583 0.930 RESID 96 (Q): N 115.323 115.323 116.208 -0.885 RESID 96 (Q): HA 4.321 4.321 4.251 0.070 RESID 96 (Q): C 175.538 175.538 177.005 -1.467 RESID 96 (Q): CA 55.379 55.379 56.401 -1.022 RESID 96 (Q): CB 28.915 28.915 29.680 -0.765 RESID 96 (Q): H 7.774 7.774 7.699 0.075 RESID 97 (G): N 104.173 104.173 107.901 -3.728 RESID 97 (G): C 175.168 175.168 174.036 1.132 RESID 97 (G): CA 45.491 45.491 44.536 0.955 RESID 97 (G): H 7.576 7.576 7.454 0.122 RESID 98 (A): N 123.484 123.484 120.574 2.910 RESID 98 (A): HA 4.266 4.266 4.130 0.136 RESID 98 (A): C 176.067 176.067 176.631 -0.564 RESID 98 (A): CA 53.008 53.008 52.550 0.458 RESID 98 (A): CB 18.556 18.556 19.758 -1.202 RESID 98 (A): H 8.358 8.358 7.573 0.785 RESID 99 (F): N 123.551 123.551 120.896 2.655 RESID 99 (F): HA 4.259 4.259 4.481 -0.222 RESID 99 (F): C 175.432 175.432 175.657 -0.225 RESID 99 (F): CA 60.274 60.274 59.436 0.838 RESID 99 (F): CB 40.375 40.375 40.364 0.011 RESID 99 (F): H 9.477 9.477 8.397 1.080 RESID 100 (D): N 110.678 110.678 114.406 -3.728 RESID 100 (D): HA 4.547 4.547 4.854 -0.307 RESID 100 (D): C 173.053 173.053 173.751 -0.698 RESID 100 (D): CA 52.527 52.527 53.889 -1.362 RESID 100 (D): CB 44.789 44.789 44.170 0.619 RESID 100 (D): H 7.683 7.683 8.005 -0.322 RESID 101 (Y): N 122.174 122.174 121.244 0.930 RESID 101 (Y): HA 5.425 5.425 5.275 0.150 RESID 101 (Y): C 172.550 172.550 174.525 -1.975 RESID 101 (Y): CA 55.865 55.865 56.267 -0.402 RESID 101 (Y): CB 41.760 41.760 39.841 1.919 RESID 101 (Y): H 9.874 9.874 8.672 1.202 RESID 102 (L): N 129.337 129.337 130.770 -1.433 RESID 102 (L): HA 4.677 4.677 4.609 0.068 RESID 102 (L): CA 50.418 50.418 50.995 -0.577 RESID 102 (L): CB 45.066 45.066 42.514 2.552 RESID 102 (L): H 8.974 8.974 8.077 0.897 RESID 103 (P): HA 4.552 4.552 4.426 0.126 RESID 103 (P): C 176.067 176.067 175.642 0.425 RESID 103 (P): CA 61.951 61.951 62.204 -0.253 RESID 103 (P): CB 31.829 31.829 32.546 -0.717 RESID 104 (K): N 118.403 118.403 120.915 -2.512 RESID 104 (K): HA 4.459 4.459 4.960 -0.501 RESID 104 (K): CA 53.204 53.204 53.680 -0.476 RESID 104 (K): CB 34.500 34.500 31.601 2.900 RESID 104 (K): H 8.013 8.013 8.119 -0.106 RESID 105 (P): HA 4.258 4.258 4.551 -0.293 RESID 105 (P): C 174.930 174.930 175.918 -0.988 RESID 105 (P): CA 62.213 62.213 63.115 -0.902 RESID 105 (P): CB 34.151 34.151 32.061 2.090 RESID 106 (F): N 116.796 116.796 118.657 -1.861 RESID 106 (F): HA 5.169 5.169 4.794 0.375 RESID 106 (F): C 175.194 175.194 174.510 0.684 RESID 106 (F): CA 53.244 53.244 55.978 -2.734 RESID 106 (F): CB 40.477 40.477 41.145 -0.668 RESID 106 (F): H 7.399 7.399 7.692 -0.293 RESID 107 (D): N 122.212 122.212 123.696 -1.484 RESID 107 (D): HA 4.823 4.823 4.812 0.011 RESID 107 (D): C 177.812 177.812 177.249 0.563 RESID 107 (D): CA 53.392 53.392 53.677 -0.285 RESID 107 (D): CB 42.455 42.455 42.051 0.404 RESID 107 (D): H 9.047 9.047 8.628 0.419 RESID 108 (I): N 127.963 127.963 123.800 4.163 RESID 108 (I): HA 3.949 3.949 3.941 0.008 RESID 108 (I): C 176.226 176.226 176.898 -0.672 RESID 108 (I): CA 63.105 63.105 64.125 -1.020 RESID 108 (I): CB 37.665 37.665 37.350 0.315 RESID 108 (I): H 8.898 8.898 8.508 0.390 RESID 109 (D): N 119.804 119.804 121.105 -1.301 RESID 109 (D): HA 4.393 4.393 4.319 0.074 RESID 109 (D): C 179.848 179.848 178.933 0.915 RESID 109 (D): CA 57.483 57.483 57.764 -0.280 RESID 109 (D): CB 39.986 39.986 40.488 -0.502 RESID 109 (D): H 8.098 8.098 8.518 -0.420 RESID 110 (E): N 121.667 121.667 118.751 2.916 RESID 110 (E): HA 4.085 4.085 4.304 -0.219 RESID 110 (E): C 178.976 178.976 178.453 0.523 RESID 110 (E): CA 58.790 58.790 58.095 0.695 RESID 110 (E): CB 29.330 29.330 30.081 -0.751 RESID 110 (E): H 8.059 8.059 8.292 -0.233 RESID 111 (A): N 122.208 122.208 123.669 -1.461 RESID 111 (A): HA 3.758 3.758 4.146 -0.388 RESID 111 (A): C 178.605 178.605 179.463 -0.858 RESID 111 (A): CA 55.320 55.320 55.224 0.096 RESID 111 (A): CB 18.174 18.174 18.528 -0.354 RESID 111 (A): H 7.903 7.903 7.502 0.401 RESID 112 (V): N 116.429 116.429 118.196 -1.767 RESID 112 (V): HA 3.194 3.194 3.578 -0.384 RESID 112 (V): C 177.230 177.230 177.840 -0.610 RESID 112 (V): CA 67.154 67.154 66.785 0.369 RESID 112 (V): CB 31.538 31.538 31.596 -0.058 RESID 112 (V): H 8.032 8.032 8.532 -0.500 RESID 113 (A): N 120.198 120.198 120.494 -0.296 RESID 113 (A): HA 4.159 4.159 4.273 -0.114 RESID 113 (A): C 180.589 180.589 179.199 1.390 RESID 113 (A): CA 54.902 54.902 54.330 0.572 RESID 113 (A): CB 17.980 17.980 18.776 -0.796 RESID 113 (A): H 7.723 7.723 7.612 0.111 RESID 114 (L): N 120.742 120.742 120.227 0.515 RESID 114 (L): HA 4.102 4.102 4.244 -0.142 RESID 114 (L): C 178.605 178.605 178.282 0.323 RESID 114 (L): CA 58.181 58.181 57.328 0.853 RESID 114 (L): CB 42.032 42.032 42.098 -0.066 RESID 114 (L): H 7.928 7.928 7.692 0.236 RESID 115 (V): N 119.478 119.478 119.488 -0.010 RESID 115 (V): HA 3.250 3.250 3.590 -0.340 RESID 115 (V): C 177.548 177.548 178.109 -0.561 RESID 115 (V): CA 67.168 67.168 66.132 1.036 RESID 115 (V): CB 30.760 30.760 30.913 -0.153 RESID 115 (V): H 7.846 7.846 8.295 -0.449 RESID 116 (E): N 117.570 117.570 117.349 0.221 RESID 116 (E): HA 3.809 3.809 4.085 -0.276 RESID 116 (E): C 179.557 179.557 178.940 0.617 RESID 116 (E): CA 59.974 59.974 58.617 1.357 RESID 116 (E): CB 29.084 29.084 29.114 -0.030 RESID 116 (E): H 8.462 8.462 8.003 0.459 RESID 117 (R): N 120.263 120.263 120.079 0.184 RESID 117 (R): HA 4.109 4.109 4.114 -0.005 RESID 117 (R): C 178.500 178.500 178.365 0.135 RESID 117 (R): CA 59.411 59.411 59.543 -0.132 RESID 117 (R): CB 30.414 30.414 30.218 0.196 RESID 117 (R): H 8.090 8.090 7.569 0.521 RESID 118 (A): N 122.157 122.157 120.157 2.000 RESID 118 (A): HA 3.467 3.467 4.270 -0.803 RESID 118 (A): C 178.632 178.632 179.570 -0.938 RESID 118 (A): CA 54.739 54.739 54.067 0.672 RESID 118 (A): CB 18.280 18.280 18.389 -0.109 RESID 118 (A): H 8.005 8.005 7.137 0.868 RESID 119 (I): N 115.429 115.429 119.646 -4.217 RESID 119 (I): HA 3.706 3.706 3.794 -0.088 RESID 119 (I): C 177.442 177.442 178.762 -1.320 RESID 119 (I): CA 63.910 63.910 64.659 -0.749 RESID 119 (I): CB 37.939 37.939 37.566 0.373 RESID 119 (I): H 7.788 7.788 7.625 0.163 RESID 120 (S): N 114.902 114.902 115.762 -0.860 RESID 120 (S): HA 4.285 4.285 4.093 0.192 RESID 120 (S): C 175.142 175.142 176.306 -1.164 RESID 120 (S): CA 59.871 59.871 61.525 -1.654 RESID 120 (S): CB 63.522 63.522 63.093 0.429 RESID 120 (S): H 7.881 7.881 8.562 -0.681 RESID 121 (H): N 119.927 119.927 121.363 -1.436 RESID 121 (H): HA 4.439 4.439 4.219 0.220 RESID 121 (H): C 174.957 174.957 175.695 -0.738 RESID 121 (H): CA 57.362 57.362 58.494 -1.132 RESID 121 (H): CB 29.496 29.496 29.880 -0.384 RESID 121 (H): H 7.960 7.960 7.980 -0.020 RESID 122 (Y): N 118.745 118.745 117.321 1.424 RESID 122 (Y): HA 4.455 4.455 4.730 -0.275 RESID 122 (Y): C 175.353 175.353 175.419 -0.066 RESID 122 (Y): CA 58.528 58.528 57.266 1.262 RESID 122 (Y): CB 38.726 38.726 37.623 1.103 RESID 122 (Y): H 7.776 7.776 7.583 0.193 RESID 123 (Q): N 121.424 121.424 121.650 -0.226 RESID 123 (Q): HA 4.294 4.294 4.090 0.204 RESID 123 (Q): C 174.560 174.560 175.134 -0.574 RESID 123 (Q): CA 55.658 55.658 57.231 -1.573 RESID 123 (Q): CB 29.877 29.877 29.584 0.293 RESID 123 (Q): H 7.904 7.904 7.843 0.061 N HA C CA CB H RESID 3 (R): -3.219 -0.175 1.614 0.296 -1.948 0.235 RESID 4 (G): -0.852 ----- -1.489 0.772 ----- -0.298 RESID 5 (I): 1.609 0.812 0.079 -2.072 1.745 1.233 RESID 6 (V): -0.130 0.484 -1.227 -2.284 1.186 0.827 RESID 7 (W): -1.934 1.211 0.096 -1.852 2.628 0.359 RESID 8 (V): -1.931 0.674 -0.079 -1.115 1.646 0.115 RESID 9 (V): -1.175 0.934 -1.297 -2.639 2.143 0.497 RESID 10 (D): -1.122 -0.223 0.623 1.453 0.212 -0.124 RESID 11 (D): 0.672 -0.226 0.094 2.070 -1.025 0.479 RESID 12 (D): 2.229 -0.062 0.899 -1.121 -2.467 2.499 RESID 13 (S): 3.688 -0.613 0.093 0.214 -1.107 0.185 RESID 14 (S): 0.480 -0.007 0.027 -0.075 -0.385 0.590 RESID 15 (I): 2.417 -0.127 -0.057 -0.944 -0.701 -1.138 RESID 16 (R): -3.929 -0.385 -0.873 1.959 0.117 -0.765 RESID 17 (W): -5.029 0.193 0.564 -1.134 0.276 -0.575 RESID 18 (V): 0.766 1.025 1.444 0.275 0.831 0.585 RESID 19 (L): -0.493 0.263 -1.050 0.096 0.280 0.895 RESID 20 (E): -0.086 0.115 -0.785 1.105 -0.416 -0.203 RESID 21 (R): -2.009 -0.063 1.918 0.037 0.004 -0.750 RESID 22 (A): 0.500 -0.058 0.829 0.128 0.584 0.386 RESID 23 (L): -1.918 0.048 -0.269 -0.259 -1.506 0.177 RESID 24 (A): 1.680 0.642 3.436 0.075 -0.434 0.051 RESID 25 (G): 1.133 ----- -1.300 0.986 ----- 0.220 RESID 26 (A): -0.973 0.252 ----- -0.937 -0.629 -0.736 RESID 27 (G): 0.595 ----- -0.528 0.452 ----- -0.405 RESID 28 (L): -1.241 0.423 -1.237 -1.055 0.444 0.143 RESID 29 (T): -0.274 0.154 -0.423 -0.812 1.815 0.278 RESID 30 (C): 1.115 1.568 -0.485 -2.542 0.908 0.821 RESID 31 (T): 3.009 -0.095 0.032 0.496 -1.367 0.180 RESID 32 (T): 3.877 0.721 -0.475 -1.635 -0.394 0.692 RESID 33 (F): -0.900 -0.028 -0.990 -1.766 1.193 0.355 RESID 34 (E): 3.239 0.271 -0.951 -2.229 3.260 0.283 RESID 35 (N): -10.170 -0.136 -1.351 0.817 0.987 -0.832 RESID 36 (G): -5.247 ----- -0.684 0.358 ----- 0.344 RESID 37 (N): 2.635 0.066 1.731 0.982 -0.423 0.156 RESID 38 (E): -0.032 -0.079 0.415 -0.575 0.774 0.021 RESID 39 (V): -0.906 -0.109 -0.890 -0.258 0.505 -0.471 RESID 40 (L): -3.465 -0.007 1.297 -0.414 0.716 -0.170 RESID 41 (A): -0.675 0.160 1.732 -0.080 -0.254 -0.315 RESID 42 (A): 3.118 -0.128 0.584 0.869 0.576 0.287 RESID 43 (L): -1.287 0.700 -2.000 -2.257 0.675 -0.099 RESID 44 (A): 0.953 0.114 0.303 0.016 -0.108 -0.706 RESID 45 (S): -3.832 0.222 -1.396 -0.968 1.091 0.279 RESID 46 (K): 2.910 -0.021 -1.565 -0.023 0.823 -0.497 RESID 47 (T): -3.981 -0.192 ----- -0.988 1.538 -0.564 RESID 48 (P): ----- 0.043 -2.752 -0.999 -1.634 ----- RESID 49 (D): -2.125 -0.265 0.903 2.660 -1.078 0.528 RESID 50 (V): -4.515 -0.043 -1.448 -1.046 1.439 -0.063 RESID 51 (L): -1.167 -0.147 -1.350 0.325 0.363 -0.250 RESID 52 (L): 3.893 0.257 -2.017 0.757 2.811 1.249 RESID 53 (S): -2.608 1.181 0.604 -3.930 1.596 1.278 RESID 54 (D): 1.778 0.155 0.228 1.069 1.138 -0.417 RESID 55 (I): -1.348 -0.331 1.920 5.467 1.692 -0.342 RESID 56 (R): -5.076 -0.108 -1.146 0.717 -3.905 1.000 RESID 57 (M): 11.426 -0.276 ----- 0.446 3.113 -0.406 RESID 58 (P): ----- -0.014 -0.348 -0.807 -0.315 ----- RESID 59 (G): 4.920 ----- -0.591 0.010 ----- 0.060 RESID 60 (M): 6.647 -0.188 -0.525 0.144 0.755 -0.130 RESID 61 (D): 9.403 0.133 1.966 -0.227 0.913 0.578 RESID 62 (G): -0.077 ----- 0.263 1.553 ----- 1.490 RESID 63 (L): -1.041 0.081 1.218 0.516 -1.920 0.189 RESID 64 (A): 4.085 0.057 2.527 0.043 -0.123 0.648 RESID 65 (L): 1.963 -0.195 -1.205 1.123 -0.758 0.462 RESID 66 (L): -0.129 -0.108 -0.859 1.301 0.059 0.458 RESID 67 (K): -1.547 0.080 0.436 0.703 0.307 -0.277 RESID 68 (Q): -1.690 -0.018 1.061 -0.078 -0.706 -0.041 RESID 69 (I): 5.193 -0.283 0.182 1.293 -0.242 1.528 RESID 70 (K): 0.587 -0.225 -0.259 -0.310 -0.883 0.605 RESID 71 (Q): -2.956 -0.153 -1.123 0.838 -0.306 -0.226 RESID 72 (R): -3.023 0.177 0.185 -1.006 2.185 -0.868 RESID 73 (H): 7.108 0.113 ----- -0.057 1.461 1.651 RESID 74 (P): ----- -0.071 0.596 1.244 0.242 ----- RESID 75 (M): -2.516 0.220 0.381 -1.950 -1.135 0.699 RESID 76 (L): 6.613 -0.058 ----- 1.301 1.926 -0.020 RESID 77 (P): ----- 0.024 -0.396 0.009 0.022 ----- RESID 78 (V): -0.317 0.794 0.986 -1.330 -0.845 0.165 RESID 79 (I): 5.212 -0.055 -0.338 0.238 -1.225 1.318 RESID 80 (I): 3.111 0.921 -0.958 -3.854 0.338 -0.277 RESID 81 (M): -4.567 0.712 0.064 -1.540 1.450 0.129 RESID 82 (T): -10.101 0.605 0.676 -0.643 -1.954 -1.174 RESID 83 (A): 5.496 -0.179 0.993 2.060 -1.589 0.145 RESID 84 (H): 7.064 0.319 -0.482 -1.414 0.111 -0.016 RESID 85 (S): -1.032 0.294 0.397 -0.841 -0.308 0.317 RESID 86 (D): 2.726 0.349 -1.532 -2.394 0.872 -0.594 RESID 87 (L): 2.013 0.067 0.747 -0.151 0.312 0.525 RESID 88 (D): -1.740 0.150 0.510 -0.504 0.728 -0.230 RESID 89 (A): 1.623 -0.045 -0.664 0.526 0.479 0.122 RESID 90 (A): -1.147 -0.578 -0.555 0.167 -0.223 -0.488 RESID 91 (V): -1.179 -0.078 0.473 -0.263 0.039 0.380 RESID 92 (S): 0.637 0.099 -0.219 -0.187 0.075 0.124 RESID 93 (A): -0.944 -0.241 -0.362 0.249 -0.833 0.139 RESID 94 (Y): -0.391 0.034 1.644 -0.188 -0.124 0.517 RESID 95 (Q): 1.733 -0.023 -0.482 -0.179 -0.347 0.930 RESID 96 (Q): -0.885 0.070 -1.467 -1.022 -0.765 0.075 RESID 97 (G): -3.728 ----- 1.132 0.955 ----- 0.122 RESID 98 (A): 2.910 0.136 -0.564 0.458 -1.202 0.785 RESID 99 (F): 2.655 -0.222 -0.225 0.838 0.011 1.080 RESID 100 (D): -3.728 -0.307 -0.698 -1.362 0.619 -0.322 RESID 101 (Y): 0.930 0.150 -1.975 -0.402 1.919 1.202 RESID 102 (L): -1.433 0.068 ----- -0.577 2.552 0.897 RESID 103 (P): ----- 0.126 0.425 -0.253 -0.717 ----- RESID 104 (K): -2.512 -0.501 ----- -0.476 2.900 -0.106 RESID 105 (P): ----- -0.293 -0.988 -0.902 2.090 ----- RESID 106 (F): -1.861 0.375 0.684 -2.734 -0.668 -0.293 RESID 107 (D): -1.484 0.011 0.563 -0.285 0.404 0.419 RESID 108 (I): 4.163 0.008 -0.672 -1.020 0.315 0.390 RESID 109 (D): -1.301 0.074 0.915 -0.280 -0.502 -0.420 RESID 110 (E): 2.916 -0.219 0.523 0.695 -0.751 -0.233 RESID 111 (A): -1.461 -0.388 -0.858 0.096 -0.354 0.401 RESID 112 (V): -1.767 -0.384 -0.610 0.369 -0.058 -0.500 RESID 113 (A): -0.296 -0.114 1.390 0.572 -0.796 0.111 RESID 114 (L): 0.515 -0.142 0.323 0.853 -0.066 0.236 RESID 115 (V): -0.010 -0.340 -0.561 1.036 -0.153 -0.449 RESID 116 (E): 0.221 -0.276 0.617 1.357 -0.030 0.459 RESID 117 (R): 0.184 -0.005 0.135 -0.132 0.196 0.521 RESID 118 (A): 2.000 -0.803 -0.938 0.672 -0.109 0.868 RESID 119 (I): -4.217 -0.088 -1.320 -0.749 0.373 0.163 RESID 120 (S): -0.860 0.192 -1.164 -1.654 0.429 -0.681 RESID 121 (H): -1.436 0.220 -0.738 -1.132 -0.384 -0.020 RESID 122 (Y): 1.424 -0.275 -0.066 1.262 1.103 0.193 RESID 123 (Q): -0.226 0.204 -0.574 -1.573 0.293 0.061 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 115 Average Difference: -0.109 +/- 3.333 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 129 Average Difference: -0.083 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 115 Average Difference: 0.097 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 122 Average Difference: 0.180 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 115 Average Difference: -0.221 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 115 Average Difference: -0.182 +/- 0.612 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.914 -0.461 RESID 2 (Q): C 174.930 174.930 174.685 0.245 RESID 2 (Q): CA 55.627 55.627 55.113 0.514 RESID 2 (Q): CB 29.312 29.312 28.099 1.214 RESID 3 (R): N 121.349 121.349 121.238 0.111 RESID 3 (R): HA 4.390 4.390 4.457 -0.067 RESID 3 (R): C 175.723 175.723 174.019 1.704 RESID 3 (R): CA 56.041 56.041 56.269 -0.228 RESID 3 (R): CB 31.395 31.395 32.422 -1.027 RESID 3 (R): H 8.451 8.451 7.785 0.666 RESID 4 (G): N 107.889 107.889 107.737 0.152 RESID 4 (G): C 171.122 171.122 172.610 -1.488 RESID 4 (G): CA 45.333 45.333 44.706 0.626 RESID 4 (G): H 8.037 8.037 8.389 -0.352 RESID 5 (I): N 122.674 122.674 121.244 1.430 RESID 5 (I): HA 4.731 4.731 3.991 0.740 RESID 5 (I): C 175.459 175.459 175.023 0.436 RESID 5 (I): CA 60.614 60.614 62.542 -1.928 RESID 5 (I): CB 39.535 39.535 38.183 1.352 RESID 5 (I): H 9.605 9.605 8.332 1.273 RESID 6 (V): N 127.532 127.532 127.889 -0.357 RESID 6 (V): HA 4.892 4.892 4.365 0.527 RESID 6 (V): C 174.110 174.110 174.528 -0.418 RESID 6 (V): CA 59.255 59.255 61.271 -2.016 RESID 6 (V): CB 34.530 34.530 32.723 1.807 RESID 6 (V): H 9.135 9.135 8.130 1.005 RESID 7 (W): N 127.409 127.409 127.841 -0.432 RESID 7 (W): HA 6.447 6.447 4.809 1.638 RESID 7 (W): C 175.089 175.089 175.031 0.058 RESID 7 (W): CA 52.797 52.797 54.389 -1.592 RESID 7 (W): CB 33.255 33.255 30.956 2.299 RESID 7 (W): H 8.544 8.544 8.112 0.432 RESID 8 (V): N 122.270 122.270 123.628 -1.358 RESID 8 (V): HA 5.135 5.135 4.472 0.663 RESID 8 (V): C 173.820 173.820 174.186 -0.366 RESID 8 (V): CA 60.457 60.457 60.969 -0.512 RESID 8 (V): CB 35.893 35.893 33.816 2.077 RESID 8 (V): H 8.643 8.643 8.455 0.188 RESID 9 (V): N 126.806 126.806 128.599 -1.793 RESID 9 (V): HA 5.192 5.192 4.241 0.951 RESID 9 (V): C 172.550 172.550 173.972 -1.422 RESID 9 (V): CA 58.384 58.384 61.894 -3.510 RESID 9 (V): CB 34.135 34.135 32.486 1.649 RESID 9 (V): H 9.113 9.113 8.693 0.420 RESID 10 (D): N 125.011 125.011 125.369 -0.358 RESID 10 (D): HA 4.554 4.554 4.746 -0.192 RESID 10 (D): C 174.877 174.877 173.937 0.940 RESID 10 (D): CA 55.066 55.066 53.019 2.047 RESID 10 (D): CB 44.131 44.131 43.608 0.523 RESID 10 (D): H 7.881 7.881 7.976 -0.095 RESID 11 (D): N 124.048 124.048 120.681 3.367 RESID 11 (D): HA 4.613 4.613 4.960 -0.347 RESID 11 (D): C 175.089 175.089 174.643 0.446 RESID 11 (D): CA 55.346 55.346 53.591 1.755 RESID 11 (D): CB 39.583 39.583 40.329 -0.746 RESID 11 (D): H 9.166 9.166 8.562 0.604 RESID 12 (D): N 125.165 125.165 121.468 3.697 RESID 12 (D): HA 4.757 4.757 4.758 -0.001 RESID 12 (D): C 176.993 176.993 176.107 0.886 RESID 12 (D): CA 53.112 53.112 54.444 -1.332 RESID 12 (D): CB 41.072 41.072 43.389 -2.317 RESID 12 (D): H 10.290 10.290 7.713 2.577 RESID 13 (S): N 123.818 123.818 120.485 3.333 RESID 13 (S): HA 3.719 3.719 4.083 -0.364 RESID 13 (S): C 176.146 176.146 175.977 0.169 RESID 13 (S): CA 61.341 61.341 61.927 -0.586 RESID 13 (S): CB 62.638 62.638 63.414 -0.776 RESID 13 (S): H 8.993 8.993 8.914 0.079 RESID 14 (S): N 118.714 118.714 117.581 1.133 RESID 14 (S): HA 4.322 4.322 4.350 -0.028 RESID 14 (S): C 176.411 176.411 176.220 0.191 RESID 14 (S): CA 61.717 61.717 61.386 0.331 RESID 14 (S): CB 62.554 62.554 62.959 -0.405 RESID 14 (S): H 8.499 8.499 8.246 0.253 RESID 15 (I): N 122.822 122.822 120.502 2.320 RESID 15 (I): HA 3.972 3.972 3.693 0.279 RESID 15 (I): C 177.786 177.786 178.051 -0.265 RESID 15 (I): CA 60.784 60.784 63.291 -2.507 RESID 15 (I): CB 36.016 36.016 36.471 -0.455 RESID 15 (I): H 7.011 7.011 8.091 -1.080 RESID 16 (R): N 116.580 116.580 118.529 -1.949 RESID 16 (R): HA 3.711 3.711 4.165 -0.454 RESID 16 (R): C 177.336 177.336 178.635 -1.299 RESID 16 (R): CA 61.632 61.632 59.472 2.160 RESID 16 (R): CB 30.520 30.520 30.255 0.265 RESID 16 (R): H 7.370 7.370 8.157 -0.787 RESID 17 (W): N 116.893 116.893 122.873 -5.980 RESID 17 (W): HA 4.481 4.481 4.412 0.069 RESID 17 (W): C 178.394 178.394 178.178 0.216 RESID 17 (W): CA 60.482 60.482 61.155 -0.673 RESID 17 (W): CB 29.372 29.372 29.480 -0.108 RESID 17 (W): H 8.020 8.020 8.164 -0.144 RESID 18 (V): N 116.799 116.799 116.486 0.313 RESID 18 (V): HA 3.662 3.662 2.645 1.017 RESID 18 (V): C 179.161 179.161 177.805 1.356 RESID 18 (V): CA 65.858 65.858 65.363 0.495 RESID 18 (V): CB 31.792 31.792 30.938 0.854 RESID 18 (V): H 8.085 8.085 8.278 -0.193 RESID 19 (L): N 119.595 119.595 120.546 -0.951 RESID 19 (L): HA 4.083 4.083 3.859 0.224 RESID 19 (L): C 177.759 177.759 178.644 -0.885 RESID 19 (L): CA 57.971 57.971 57.705 0.266 RESID 19 (L): CB 41.863 41.863 41.558 0.305 RESID 19 (L): H 8.035 8.035 7.341 0.694 RESID 20 (E): N 120.318 120.318 119.478 0.840 RESID 20 (E): HA 4.007 4.007 3.832 0.175 RESID 20 (E): C 178.500 178.500 179.250 -0.750 RESID 20 (E): CA 60.567 60.567 59.412 1.155 RESID 20 (E): CB 29.073 29.073 29.350 -0.277 RESID 20 (E): H 8.417 8.417 7.686 0.731 RESID 21 (R): N 115.981 115.981 117.976 -1.995 RESID 21 (R): HA 3.898 3.898 3.922 -0.024 RESID 21 (R): C 179.769 179.769 178.043 1.726 RESID 21 (R): CA 58.491 58.491 58.696 -0.205 RESID 21 (R): CB 29.966 29.966 29.916 0.050 RESID 21 (R): H 7.579 7.579 7.754 -0.175 RESID 22 (A): N 122.267 122.267 121.705 0.562 RESID 22 (A): HA 4.110 4.110 4.214 -0.104 RESID 22 (A): C 180.456 180.456 179.634 0.822 RESID 22 (A): CA 54.643 54.643 54.405 0.238 RESID 22 (A): CB 19.225 19.225 18.696 0.529 RESID 22 (A): H 7.933 7.933 7.608 0.325 RESID 23 (L): N 118.139 118.139 119.637 -1.498 RESID 23 (L): HA 4.005 4.005 3.878 0.127 RESID 23 (L): C 178.843 178.843 179.399 -0.556 RESID 23 (L): CA 57.765 57.765 57.886 -0.121 RESID 23 (L): CB 39.919 39.919 41.364 -1.445 RESID 23 (L): H 8.855 8.855 8.541 0.314 RESID 24 (A): N 122.164 122.164 119.908 2.256 RESID 24 (A): HA 4.665 4.665 4.058 0.607 RESID 24 (A): C 183.206 183.206 179.457 3.749 RESID 24 (A): CA 54.812 54.812 54.427 0.385 RESID 24 (A): CB 17.820 17.820 18.350 -0.530 RESID 24 (A): H 8.238 8.238 7.938 0.300 RESID 25 (G): N 106.903 106.903 105.229 1.674 RESID 25 (G): C 174.375 174.375 175.104 -0.729 RESID 25 (G): CA 46.550 46.550 45.611 0.939 RESID 25 (G): H 7.907 7.907 7.664 0.243 RESID 26 (A): N 121.832 121.832 122.689 -0.857 RESID 26 (A): HA 4.505 4.505 4.691 -0.186 RESID 26 (A): CA 51.585 51.585 51.160 0.424 RESID 26 (A): CB 18.799 18.799 19.184 -0.385 RESID 26 (A): H 7.316 7.316 7.694 -0.379 RESID 27 (G): N 106.146 106.146 106.923 -0.777 RESID 27 (G): C 174.057 174.057 174.533 -0.476 RESID 27 (G): CA 45.333 45.333 45.209 0.124 RESID 27 (G): H 7.868 7.868 7.765 0.103 RESID 28 (L): N 120.273 120.273 121.392 -1.119 RESID 28 (L): HA 4.575 4.575 4.190 0.385 RESID 28 (L): C 175.988 175.988 177.204 -1.216 RESID 28 (L): CA 53.881 53.881 54.561 -0.680 RESID 28 (L): CB 42.540 42.540 41.973 0.567 RESID 28 (L): H 7.659 7.659 7.524 0.135 RESID 29 (T): N 118.173 118.173 119.221 -1.048 RESID 29 (T): HA 4.346 4.346 4.153 0.193 RESID 29 (T): C 173.344 173.344 173.726 -0.382 RESID 29 (T): CA 62.598 62.598 64.108 -1.510 RESID 29 (T): CB 69.423 69.423 69.055 0.367 RESID 29 (T): H 8.562 8.562 8.148 0.414 RESID 30 (C): N 128.450 128.450 127.748 0.702 RESID 30 (C): HA 6.012 6.012 4.678 1.334 RESID 30 (C): C 173.978 173.978 174.016 -0.038 RESID 30 (C): CA 56.424 56.424 58.127 -1.703 RESID 30 (C): CB 29.615 29.615 29.078 0.537 RESID 30 (C): H 9.035 9.035 8.658 0.377 RESID 31 (T): N 126.377 126.377 124.482 1.895 RESID 31 (T): HA 4.442 4.442 4.496 -0.054 RESID 31 (T): C 172.683 172.683 172.388 0.295 RESID 31 (T): CA 61.956 61.956 61.523 0.433 RESID 31 (T): CB 70.624 70.624 71.976 -1.352 RESID 31 (T): H 8.510 8.510 8.419 0.091 RESID 32 (T): N 115.988 115.988 114.219 1.769 RESID 32 (T): HA 5.454 5.454 4.807 0.647 RESID 32 (T): C 172.259 172.259 172.199 0.060 RESID 32 (T): CA 59.101 59.101 60.824 -1.723 RESID 32 (T): CB 71.173 71.173 71.300 -0.127 RESID 32 (T): H 8.301 8.301 7.685 0.616 RESID 33 (F): N 117.690 117.690 122.148 -4.458 RESID 33 (F): HA 4.723 4.723 4.658 0.065 RESID 33 (F): C 174.507 174.507 175.336 -0.829 RESID 33 (F): CA 56.504 56.504 58.326 -1.822 RESID 33 (F): CB 43.589 43.589 40.205 3.384 RESID 33 (F): H 8.834 8.834 8.527 0.307 RESID 34 (E): N 118.296 118.296 118.353 -0.057 RESID 34 (E): HA 4.451 4.451 4.448 0.003 RESID 34 (E): C 174.957 174.957 174.176 0.781 RESID 34 (E): CA 56.661 56.661 57.117 -0.456 RESID 34 (E): CB 31.792 31.792 30.667 1.125 RESID 34 (E): H 9.096 9.096 8.455 0.641 RESID 35 (N): N 108.486 108.486 114.751 -6.265 RESID 35 (N): HA 4.960 4.960 5.020 -0.060 RESID 35 (N): C 175.353 175.353 176.903 -1.550 RESID 35 (N): CA 52.364 52.364 51.205 1.159 RESID 35 (N): CB 40.932 40.932 40.784 0.148 RESID 35 (N): H 7.286 7.286 7.755 -0.469 RESID 36 (G): N 105.329 105.329 107.696 -2.367 RESID 36 (G): C 174.586 174.586 175.834 -1.248 RESID 36 (G): CA 47.533 47.533 47.255 0.278 RESID 36 (G): H 9.369 9.369 8.920 0.449 RESID 37 (N): N 120.396 120.396 119.696 0.700 RESID 37 (N): HA 4.362 4.362 4.354 0.008 RESID 37 (N): C 178.791 178.791 177.519 1.272 RESID 37 (N): CA 56.843 56.843 56.199 0.644 RESID 37 (N): CB 37.716 37.716 38.129 -0.413 RESID 37 (N): H 8.440 8.440 8.369 0.071 RESID 38 (E): N 119.334 119.334 119.201 0.133 RESID 38 (E): HA 4.058 4.058 3.839 0.219 RESID 38 (E): C 179.372 179.372 178.798 0.574 RESID 38 (E): CA 58.790 58.790 59.172 -0.382 RESID 38 (E): CB 30.692 30.692 29.377 1.315 RESID 38 (E): H 8.063 8.063 7.887 0.176 RESID 39 (V): N 119.047 119.047 120.006 -0.959 RESID 39 (V): HA 2.599 2.599 3.130 -0.531 RESID 39 (V): C 176.807 176.807 178.114 -1.307 RESID 39 (V): CA 65.222 65.222 65.638 -0.416 RESID 39 (V): CB 31.078 31.078 31.198 -0.120 RESID 39 (V): H 6.844 6.844 7.237 -0.393 RESID 40 (L): N 118.385 118.385 121.063 -2.678 RESID 40 (L): HA 3.929 3.929 3.882 0.047 RESID 40 (L): C 179.584 179.584 178.178 1.406 RESID 40 (L): CA 57.943 57.943 58.150 -0.207 RESID 40 (L): CB 40.932 40.932 40.316 0.616 RESID 40 (L): H 7.715 7.715 8.090 -0.375 RESID 41 (A): N 120.091 120.091 120.797 -0.706 RESID 41 (A): HA 4.158 4.158 3.810 0.348 RESID 41 (A): C 180.562 180.562 178.746 1.816 RESID 41 (A): CA 54.717 54.717 54.871 -0.154 RESID 41 (A): CB 17.853 17.853 17.932 -0.079 RESID 41 (A): H 7.671 7.671 7.608 0.063 RESID 42 (A): N 122.650 122.650 119.567 3.083 RESID 42 (A): HA 4.221 4.221 4.144 0.077 RESID 42 (A): C 180.166 180.166 179.911 0.255 RESID 42 (A): CA 54.974 54.974 54.502 0.472 RESID 42 (A): CB 19.488 19.488 18.061 1.427 RESID 42 (A): H 7.573 7.573 7.121 0.452 RESID 43 (L): N 119.321 119.321 121.282 -1.961 RESID 43 (L): HA 5.260 5.260 4.663 0.597 RESID 43 (L): C 177.389 177.389 179.819 -2.430 RESID 43 (L): CA 55.446 55.446 57.751 -2.305 RESID 43 (L): CB 42.879 42.879 42.050 0.829 RESID 43 (L): H 8.289 8.289 8.411 -0.122 RESID 44 (A): N 118.995 118.995 119.882 -0.887 RESID 44 (A): HA 4.232 4.232 4.076 0.156 RESID 44 (A): C 178.738 178.738 178.843 -0.105 RESID 44 (A): CA 54.353 54.353 54.455 -0.102 RESID 44 (A): CB 18.674 18.674 18.758 -0.084 RESID 44 (A): H 7.307 7.307 8.499 -1.192 RESID 45 (S): N 108.530 108.530 112.881 -4.351 RESID 45 (S): HA 4.761 4.761 4.482 0.279 RESID 45 (S): C 173.344 173.344 174.720 -1.376 RESID 45 (S): CA 58.682 58.682 60.412 -1.730 RESID 45 (S): CB 65.446 65.446 64.217 1.229 RESID 45 (S): H 7.772 7.772 7.857 -0.085 RESID 46 (K): N 122.965 122.965 119.041 3.924 RESID 46 (K): HA 4.608 4.608 4.670 -0.062 RESID 46 (K): C 172.815 172.815 174.124 -1.309 RESID 46 (K): CA 55.601 55.601 55.293 0.308 RESID 46 (K): CB 36.399 36.399 36.359 0.040 RESID 46 (K): H 8.096 8.096 8.314 -0.218 RESID 47 (T): N 111.524 111.524 113.598 -2.074 RESID 47 (T): HA 4.307 4.307 4.545 -0.238 RESID 47 (T): CA 57.896 57.896 58.344 -0.448 RESID 47 (T): CB 70.570 70.570 69.440 1.130 RESID 47 (T): H 7.708 7.708 8.236 -0.528 RESID 48 (P): HA 3.944 3.944 3.809 0.135 RESID 48 (P): C 173.079 173.079 175.663 -2.584 RESID 48 (P): CA 60.922 60.922 62.131 -1.209 RESID 48 (P): CB 30.353 30.353 31.851 -1.498 RESID 49 (D): N 115.001 115.001 117.004 -2.003 RESID 49 (D): HA 4.460 4.460 4.622 -0.162 RESID 49 (D): C 175.591 175.591 174.703 0.888 RESID 49 (D): CA 56.504 56.504 53.856 2.648 RESID 49 (D): CB 42.625 42.625 43.317 -0.692 RESID 49 (D): H 8.535 8.535 8.008 0.527 RESID 50 (V): N 111.832 111.832 115.793 -3.961 RESID 50 (V): HA 4.316 4.316 4.342 -0.026 RESID 50 (V): C 171.572 171.572 173.052 -1.480 RESID 50 (V): CA 60.398 60.398 61.824 -1.426 RESID 50 (V): CB 34.650 34.650 32.581 2.069 RESID 50 (V): H 7.194 7.194 7.192 0.002 RESID 51 (L): N 127.785 127.785 129.482 -1.697 RESID 51 (L): HA 5.376 5.376 5.455 -0.079 RESID 51 (L): C 173.264 173.264 174.989 -1.725 RESID 51 (L): CA 53.137 53.137 53.034 0.103 RESID 51 (L): CB 46.680 46.680 46.206 0.474 RESID 51 (L): H 8.049 8.049 8.433 -0.384 RESID 52 (L): N 128.943 128.943 125.829 3.114 RESID 52 (L): HA 5.312 5.312 5.186 0.126 RESID 52 (L): C 174.692 174.692 176.659 -1.967 RESID 52 (L): CA 54.313 54.313 53.514 0.798 RESID 52 (L): CB 43.961 43.961 41.497 2.464 RESID 52 (L): H 9.278 9.278 8.024 1.254 RESID 53 (S): N 116.717 116.717 117.788 -1.071 RESID 53 (S): HA 5.395 5.395 4.321 1.074 RESID 53 (S): C 173.608 173.608 173.305 0.303 RESID 53 (S): CA 56.226 56.226 58.971 -2.745 RESID 53 (S): CB 65.753 65.753 64.285 1.468 RESID 53 (S): H 9.256 9.256 7.840 1.416 RESID 54 (D): N 127.909 127.909 123.051 4.858 RESID 54 (D): HA 5.622 5.622 5.521 0.101 RESID 54 (D): C 175.723 175.723 175.785 -0.062 RESID 54 (D): CA 53.268 53.268 52.347 0.921 RESID 54 (D): CB 44.386 44.386 43.446 0.940 RESID 54 (D): H 8.219 8.219 8.644 -0.425 RESID 55 (I): N 117.015 117.015 117.936 -0.921 RESID 55 (I): HA 4.116 4.116 4.462 -0.346 RESID 55 (I): C 176.913 176.913 174.358 2.555 RESID 55 (I): CA 65.290 65.290 59.561 5.729 RESID 55 (I): CB 38.487 38.487 36.911 1.576 RESID 55 (I): H 7.812 7.812 8.057 -0.245 RESID 56 (R): N 117.365 117.365 121.424 -4.059 RESID 56 (R): HA 4.379 4.379 4.428 -0.049 RESID 56 (R): C 172.788 172.788 173.607 -0.819 RESID 56 (R): CA 57.034 57.034 56.430 0.604 RESID 56 (R): CB 27.600 27.600 29.723 -2.123 RESID 56 (R): H 8.991 8.991 7.967 1.024 RESID 57 (M): N 129.539 129.539 117.893 11.646 RESID 57 (M): HA 4.767 4.767 5.038 -0.271 RESID 57 (M): CA 53.641 53.641 53.089 0.552 RESID 57 (M): CB 36.484 36.484 33.539 2.945 RESID 57 (M): H 7.501 7.501 7.786 -0.285 RESID 58 (P): HA 4.379 4.379 4.433 -0.054 RESID 58 (P): C 177.495 177.495 177.653 -0.158 RESID 58 (P): CA 63.104 63.104 63.831 -0.727 RESID 58 (P): CB 31.922 31.922 32.253 -0.331 RESID 59 (G): N 112.312 112.312 108.270 4.042 RESID 59 (G): C 173.793 173.793 174.450 -0.657 RESID 59 (G): CA 46.430 46.430 46.428 0.001 RESID 59 (G): H 8.656 8.656 8.511 0.145 RESID 60 (M): N 124.343 124.343 118.138 6.205 RESID 60 (M): HA 4.344 4.344 4.569 -0.225 RESID 60 (M): C 174.190 174.190 174.821 -0.631 RESID 60 (M): CA 55.871 55.871 55.666 0.205 RESID 60 (M): CB 34.955 34.955 34.475 0.480 RESID 60 (M): H 7.778 7.778 8.235 -0.457 RESID 61 (D): N 124.993 124.993 115.325 9.668 RESID 61 (D): HA 4.870 4.870 4.733 0.137 RESID 61 (D): C 176.966 176.966 175.162 1.804 RESID 61 (D): CA 53.490 53.490 53.737 -0.247 RESID 61 (D): CB 42.347 42.347 41.502 0.846 RESID 61 (D): H 8.378 8.378 7.718 0.659 RESID 62 (G): N 105.163 105.163 105.719 -0.556 RESID 62 (G): C 175.935 175.935 175.638 0.297 RESID 62 (G): CA 46.755 46.755 45.089 1.666 RESID 62 (G): H 10.153 10.153 8.617 1.536 RESID 63 (L): N 120.509 120.509 121.944 -1.435 RESID 63 (L): HA 4.293 4.293 4.345 -0.052 RESID 63 (L): C 179.293 179.293 178.127 1.166 RESID 63 (L): CA 57.148 57.148 56.663 0.485 RESID 63 (L): CB 40.053 40.053 41.975 -1.922 RESID 63 (L): H 8.119 8.119 7.845 0.275 RESID 64 (A): N 126.234 126.234 122.214 4.020 RESID 64 (A): HA 4.112 4.112 4.061 0.051 RESID 64 (A): C 181.223 181.223 178.771 2.452 RESID 64 (A): CA 54.802 54.802 54.828 -0.026 RESID 64 (A): CB 18.133 18.133 18.216 -0.083 RESID 64 (A): H 8.303 8.303 7.672 0.631 RESID 65 (L): N 120.067 120.067 118.064 2.003 RESID 65 (L): HA 4.044 4.044 4.282 -0.238 RESID 65 (L): C 177.548 177.548 178.283 -0.735 RESID 65 (L): CA 58.197 58.197 57.094 1.103 RESID 65 (L): CB 41.727 41.727 42.578 -0.851 RESID 65 (L): H 8.398 8.398 7.944 0.454 RESID 66 (L): N 120.890 120.890 120.156 0.734 RESID 66 (L): HA 3.848 3.848 4.005 -0.157 RESID 66 (L): C 177.230 177.230 178.454 -1.224 RESID 66 (L): CA 58.736 58.736 57.477 1.259 RESID 66 (L): CB 41.803 41.803 41.801 0.002 RESID 66 (L): H 8.203 8.203 7.712 0.491 RESID 67 (K): N 116.919 116.919 118.225 -1.306 RESID 67 (K): HA 4.004 4.004 3.952 0.052 RESID 67 (K): C 179.452 179.452 179.167 0.285 RESID 67 (K): CA 59.733 59.733 59.389 0.344 RESID 67 (K): CB 32.415 32.415 32.073 0.342 RESID 67 (K): H 7.667 7.667 8.266 -0.599 RESID 68 (Q): N 116.851 116.851 118.921 -2.070 RESID 68 (Q): HA 4.046 4.046 4.095 -0.049 RESID 68 (Q): C 179.319 179.319 178.181 1.138 RESID 68 (Q): CA 58.820 58.820 58.889 -0.069 RESID 68 (Q): CB 28.660 28.660 29.390 -0.730 RESID 68 (Q): H 7.677 7.677 7.543 0.134 RESID 69 (I): N 120.670 120.670 115.571 5.099 RESID 69 (I): HA 3.564 3.564 3.832 -0.268 RESID 69 (I): C 177.786 177.786 177.677 0.109 RESID 69 (I): CA 65.381 65.381 64.189 1.192 RESID 69 (I): CB 37.186 37.186 37.400 -0.214 RESID 69 (I): H 8.918 8.918 7.431 1.487 RESID 70 (K): N 118.002 118.002 117.440 0.562 RESID 70 (K): HA 3.936 3.936 4.177 -0.241 RESID 70 (K): C 177.944 177.944 178.211 -0.267 RESID 70 (K): CA 57.351 57.351 57.784 -0.433 RESID 70 (K): CB 31.440 31.440 32.350 -0.910 RESID 70 (K): H 8.592 8.592 7.964 0.628 RESID 71 (Q): N 114.891 114.891 117.729 -2.838 RESID 71 (Q): HA 4.063 4.063 4.215 -0.152 RESID 71 (Q): C 177.019 177.019 178.305 -1.286 RESID 71 (Q): CA 58.007 58.007 57.517 0.490 RESID 71 (Q): CB 29.168 29.168 29.593 -0.425 RESID 71 (Q): H 7.266 7.266 7.446 -0.180 RESID 72 (R): N 116.364 116.364 118.625 -2.261 RESID 72 (R): HA 4.130 4.130 3.970 0.160 RESID 72 (R): C 175.803 175.803 176.049 -0.246 RESID 72 (R): CA 57.174 57.174 58.212 -1.038 RESID 72 (R): CB 32.638 32.638 30.454 2.183 RESID 72 (R): H 7.254 7.254 8.294 -1.040 RESID 73 (H): N 116.981 116.981 110.752 6.229 RESID 73 (H): HA 4.994 4.994 4.963 0.031 RESID 73 (H): CA 53.252 53.252 53.357 -0.105 RESID 73 (H): CB 31.026 31.026 29.551 1.475 RESID 73 (H): H 8.828 8.828 7.142 1.686 RESID 74 (P): HA 4.435 4.435 4.586 -0.151 RESID 74 (P): C 178.156 178.156 177.847 0.309 RESID 74 (P): CA 65.284 65.284 64.319 0.965 RESID 74 (P): CB 32.130 32.130 32.140 -0.010 RESID 75 (M): N 114.676 114.676 116.916 -2.240 RESID 75 (M): HA 4.587 4.587 4.406 0.181 RESID 75 (M): C 176.067 176.067 175.878 0.189 RESID 75 (M): CA 54.304 54.304 56.630 -2.326 RESID 75 (M): CB 31.623 31.623 32.815 -1.192 RESID 75 (M): H 8.648 8.648 7.964 0.684 RESID 76 (L): N 125.720 125.720 119.049 6.671 RESID 76 (L): HA 4.293 4.293 4.420 -0.127 RESID 76 (L): CA 53.472 53.472 52.671 0.801 RESID 76 (L): CB 43.540 43.540 41.258 2.282 RESID 76 (L): H 7.342 7.342 7.402 -0.060 RESID 77 (P): HA 4.440 4.440 4.497 -0.057 RESID 77 (P): C 175.062 175.062 175.600 -0.538 RESID 77 (P): CA 62.841 62.841 62.994 -0.153 RESID 77 (P): CB 31.903 31.903 31.736 0.167 RESID 78 (V): N 123.116 123.116 122.638 0.478 RESID 78 (V): HA 5.093 5.093 4.364 0.729 RESID 78 (V): C 175.776 175.776 174.649 1.127 RESID 78 (V): CA 60.083 60.083 61.076 -0.993 RESID 78 (V): CB 34.245 34.245 35.566 -1.321 RESID 78 (V): H 8.369 8.369 8.174 0.195 RESID 79 (I): N 129.166 129.166 123.734 5.432 RESID 79 (I): HA 4.499 4.499 4.616 -0.117 RESID 79 (I): C 174.295 174.295 175.061 -0.766 RESID 79 (I): CA 60.030 60.030 60.026 0.004 RESID 79 (I): CB 40.222 40.222 41.379 -1.157 RESID 79 (I): H 9.436 9.436 8.118 1.318 RESID 80 (I): N 128.234 128.234 126.687 1.547 RESID 80 (I): HA 5.253 5.253 4.534 0.719 RESID 80 (I): C 173.449 173.449 174.969 -1.520 RESID 80 (I): CA 56.265 56.265 59.678 -3.413 RESID 80 (I): CB 38.176 38.176 37.623 0.553 RESID 80 (I): H 7.920 7.920 8.180 -0.260 RESID 81 (M): N 124.079 124.079 128.863 -4.784 RESID 81 (M): HA 5.489 5.489 4.839 0.650 RESID 81 (M): C 173.820 173.820 173.863 -0.043 RESID 81 (M): CA 52.889 52.889 54.258 -1.369 RESID 81 (M): CB 36.663 36.663 34.783 1.880 RESID 81 (M): H 9.028 9.028 8.506 0.522 RESID 82 (T): N 108.434 108.434 118.663 -10.229 RESID 82 (T): HA 5.134 5.134 4.595 0.539 RESID 82 (T): C 172.550 172.550 172.119 0.431 RESID 82 (T): CA 60.642 60.642 60.975 -0.333 RESID 82 (T): CB 68.843 68.843 70.273 -1.430 RESID 82 (T): H 7.098 7.098 8.168 -1.070 RESID 83 (A): N 128.991 128.991 123.580 5.411 RESID 83 (A): HA 4.678 4.678 4.839 -0.161 RESID 83 (A): C 177.812 177.812 177.994 -0.182 RESID 83 (A): CA 52.457 52.457 50.720 1.737 RESID 83 (A): CB 19.396 19.396 21.186 -1.790 RESID 83 (A): H 8.590 8.590 8.474 0.116 RESID 84 (H): N 121.904 121.904 116.712 5.192 RESID 84 (H): HA 4.576 4.576 4.269 0.307 RESID 84 (H): C 175.512 175.512 177.592 -2.080 RESID 84 (H): CA 56.674 56.674 58.282 -1.608 RESID 84 (H): CB 29.589 29.589 29.348 0.242 RESID 84 (H): H 8.865 8.865 8.955 -0.090 RESID 85 (S): N 114.679 114.679 115.078 -0.399 RESID 85 (S): HA 4.303 4.303 3.867 0.436 RESID 85 (S): C 174.560 174.560 174.408 0.152 RESID 85 (S): CA 58.970 58.970 60.286 -1.316 RESID 85 (S): CB 62.829 62.829 62.980 -0.151 RESID 85 (S): H 8.016 8.016 8.291 -0.275 RESID 86 (D): N 122.325 122.325 118.585 3.740 RESID 86 (D): HA 4.761 4.761 4.790 -0.029 RESID 86 (D): C 176.094 176.094 175.280 0.814 RESID 86 (D): CA 53.627 53.627 53.938 -0.311 RESID 86 (D): CB 40.942 40.942 40.883 0.059 RESID 86 (D): H 8.054 8.054 7.821 0.233 RESID 87 (L): N 122.041 122.041 122.008 0.033 RESID 87 (L): HA 4.069 4.069 4.178 -0.109 RESID 87 (L): C 177.892 177.892 177.425 0.467 RESID 87 (L): CA 57.182 57.182 56.608 0.574 RESID 87 (L): CB 42.015 42.015 42.547 -0.532 RESID 87 (L): H 8.005 8.005 7.499 0.506 RESID 88 (D): N 118.050 118.050 120.093 -2.043 RESID 88 (D): HA 4.370 4.370 4.248 0.122 RESID 88 (D): C 178.103 178.103 177.248 0.855 RESID 88 (D): CA 56.342 56.342 57.629 -1.287 RESID 88 (D): CB 40.280 40.280 40.261 0.019 RESID 88 (D): H 8.243 8.243 8.670 -0.427 RESID 89 (A): N 122.780 122.780 121.371 1.409 RESID 89 (A): HA 4.038 4.038 3.988 0.050 RESID 89 (A): C 178.526 178.526 178.603 -0.077 RESID 89 (A): CA 54.655 54.655 54.037 0.618 RESID 89 (A): CB 18.809 18.809 18.417 0.392 RESID 89 (A): H 7.890 7.890 7.455 0.435 RESID 90 (A): N 120.040 120.040 120.797 -0.757 RESID 90 (A): HA 3.254 3.254 3.637 -0.383 RESID 90 (A): C 178.976 178.976 179.039 -0.063 RESID 90 (A): CA 55.050 55.050 54.527 0.523 RESID 90 (A): CB 17.725 17.725 18.103 -0.378 RESID 90 (A): H 7.513 7.513 7.702 -0.189 RESID 91 (V): N 116.635 116.635 117.783 -1.148 RESID 91 (V): HA 3.637 3.637 3.911 -0.274 RESID 91 (V): C 178.632 178.632 177.539 1.093 RESID 91 (V): CA 65.971 65.971 66.272 -0.300 RESID 91 (V): CB 31.623 31.623 31.959 -0.336 RESID 91 (V): H 7.877 7.877 7.214 0.663 RESID 92 (S): N 115.439 115.439 115.412 0.027 RESID 92 (S): HA 4.215 4.215 4.006 0.209 RESID 92 (S): C 175.961 175.961 176.566 -0.605 RESID 92 (S): CA 61.401 61.401 61.731 -0.330 RESID 92 (S): CB 62.966 62.966 63.122 -0.156 RESID 92 (S): H 7.912 7.912 7.493 0.419 RESID 93 (A): N 122.647 122.647 123.338 -0.691 RESID 93 (A): HA 3.786 3.786 3.979 -0.193 RESID 93 (A): C 179.293 179.293 179.848 -0.555 RESID 93 (A): CA 55.172 55.172 54.884 0.288 RESID 93 (A): CB 17.161 17.161 17.968 -0.807 RESID 93 (A): H 8.199 8.199 8.293 -0.094 RESID 94 (Y): N 117.796 117.796 118.705 -0.909 RESID 94 (Y): HA 4.283 4.283 4.155 0.128 RESID 94 (Y): C 179.954 179.954 179.258 0.696 RESID 94 (Y): CA 61.216 61.216 60.492 0.724 RESID 94 (Y): CB 37.716 37.716 37.678 0.038 RESID 94 (Y): H 8.065 8.065 7.419 0.646 RESID 95 (Q): N 120.057 120.057 117.539 2.518 RESID 95 (Q): HA 4.005 4.005 4.119 -0.114 RESID 95 (Q): C 177.680 177.680 177.894 -0.214 RESID 95 (Q): CA 58.471 58.471 58.322 0.150 RESID 95 (Q): CB 28.334 28.334 28.109 0.225 RESID 95 (Q): H 8.513 8.513 7.858 0.655 RESID 96 (Q): N 115.323 115.323 116.326 -1.003 RESID 96 (Q): HA 4.321 4.321 4.329 -0.008 RESID 96 (Q): C 175.538 175.538 176.181 -0.643 RESID 96 (Q): CA 55.379 55.379 55.971 -0.592 RESID 96 (Q): CB 28.915 28.915 29.843 -0.928 RESID 96 (Q): H 7.774 7.774 7.682 0.092 RESID 97 (G): N 104.173 104.173 106.737 -2.564 RESID 97 (G): C 175.168 175.168 173.447 1.721 RESID 97 (G): CA 45.491 45.491 44.766 0.725 RESID 97 (G): H 7.576 7.576 7.616 -0.040 RESID 98 (A): N 123.484 123.484 121.213 2.271 RESID 98 (A): HA 4.266 4.266 4.696 -0.430 RESID 98 (A): C 176.067 176.067 176.330 -0.263 RESID 98 (A): CA 53.008 53.008 51.083 1.925 RESID 98 (A): CB 18.556 18.556 20.557 -2.001 RESID 98 (A): H 8.358 8.358 7.588 0.770 RESID 99 (F): N 123.551 123.551 120.492 3.059 RESID 99 (F): HA 4.259 4.259 4.702 -0.443 RESID 99 (F): C 175.432 175.432 175.176 0.256 RESID 99 (F): CA 60.274 60.274 59.714 0.560 RESID 99 (F): CB 40.375 40.375 41.170 -0.796 RESID 99 (F): H 9.477 9.477 8.382 1.095 RESID 100 (D): N 110.678 110.678 113.441 -2.763 RESID 100 (D): HA 4.547 4.547 5.063 -0.516 RESID 100 (D): C 173.053 173.053 173.861 -0.808 RESID 100 (D): CA 52.527 52.527 54.045 -1.518 RESID 100 (D): CB 44.789 44.789 43.750 1.039 RESID 100 (D): H 7.683 7.683 8.023 -0.340 RESID 101 (Y): N 122.174 122.174 121.833 0.341 RESID 101 (Y): HA 5.425 5.425 5.218 0.207 RESID 101 (Y): C 172.550 172.550 174.305 -1.755 RESID 101 (Y): CA 55.865 55.865 56.314 -0.449 RESID 101 (Y): CB 41.760 41.760 39.538 2.222 RESID 101 (Y): H 9.874 9.874 8.489 1.385 RESID 102 (L): N 129.337 129.337 130.130 -0.793 RESID 102 (L): HA 4.677 4.677 4.643 0.034 RESID 102 (L): CA 50.418 50.418 50.731 -0.313 RESID 102 (L): CB 45.066 45.066 43.617 1.450 RESID 102 (L): H 8.974 8.974 7.797 1.177 RESID 103 (P): HA 4.552 4.552 4.485 0.067 RESID 103 (P): C 176.067 176.067 175.483 0.584 RESID 103 (P): CA 61.951 61.951 62.344 -0.393 RESID 103 (P): CB 31.829 31.829 32.382 -0.553 RESID 104 (K): N 118.403 118.403 119.808 -1.405 RESID 104 (K): HA 4.459 4.459 5.018 -0.559 RESID 104 (K): CA 53.204 53.204 53.287 -0.083 RESID 104 (K): CB 34.500 34.500 32.014 2.486 RESID 104 (K): H 8.013 8.013 8.047 -0.034 RESID 105 (P): HA 4.258 4.258 4.429 -0.171 RESID 105 (P): C 174.930 174.930 175.904 -0.974 RESID 105 (P): CA 62.213 62.213 63.133 -0.920 RESID 105 (P): CB 34.151 34.151 31.855 2.296 RESID 106 (F): N 116.796 116.796 120.774 -3.978 RESID 106 (F): HA 5.169 5.169 4.737 0.432 RESID 106 (F): C 175.194 175.194 174.653 0.541 RESID 106 (F): CA 53.244 53.244 55.551 -2.307 RESID 106 (F): CB 40.477 40.477 40.683 -0.206 RESID 106 (F): H 7.399 7.399 7.259 0.140 RESID 107 (D): N 122.212 122.212 122.378 -0.166 RESID 107 (D): HA 4.823 4.823 4.980 -0.157 RESID 107 (D): C 177.812 177.812 177.430 0.382 RESID 107 (D): CA 53.392 53.392 52.709 0.683 RESID 107 (D): CB 42.455 42.455 41.163 1.292 RESID 107 (D): H 9.047 9.047 8.623 0.424 RESID 108 (I): N 127.963 127.963 122.804 5.159 RESID 108 (I): HA 3.949 3.949 4.006 -0.057 RESID 108 (I): C 176.226 176.226 177.066 -0.840 RESID 108 (I): CA 63.105 63.105 64.038 -0.933 RESID 108 (I): CB 37.665 37.665 37.482 0.183 RESID 108 (I): H 8.898 8.898 8.594 0.304 RESID 109 (D): N 119.804 119.804 121.085 -1.281 RESID 109 (D): HA 4.393 4.393 4.300 0.093 RESID 109 (D): C 179.848 179.848 178.418 1.430 RESID 109 (D): CA 57.483 57.483 58.387 -0.904 RESID 109 (D): CB 39.986 39.986 40.590 -0.604 RESID 109 (D): H 8.098 8.098 8.173 -0.075 RESID 110 (E): N 121.667 121.667 118.684 2.983 RESID 110 (E): HA 4.085 4.085 4.299 -0.214 RESID 110 (E): C 178.976 178.976 177.938 1.038 RESID 110 (E): CA 58.790 58.790 58.209 0.581 RESID 110 (E): CB 29.330 29.330 29.924 -0.594 RESID 110 (E): H 8.059 8.059 8.078 -0.019 RESID 111 (A): N 122.208 122.208 123.097 -0.889 RESID 111 (A): HA 3.758 3.758 4.159 -0.401 RESID 111 (A): C 178.605 178.605 179.493 -0.888 RESID 111 (A): CA 55.320 55.320 54.918 0.402 RESID 111 (A): CB 18.174 18.174 18.396 -0.222 RESID 111 (A): H 7.903 7.903 7.571 0.332 RESID 112 (V): N 116.429 116.429 118.951 -2.522 RESID 112 (V): HA 3.194 3.194 3.618 -0.424 RESID 112 (V): C 177.230 177.230 177.771 -0.541 RESID 112 (V): CA 67.154 67.154 66.282 0.872 RESID 112 (V): CB 31.538 31.538 31.056 0.482 RESID 112 (V): H 8.032 8.032 8.546 -0.514 RESID 113 (A): N 120.198 120.198 120.195 0.003 RESID 113 (A): HA 4.159 4.159 4.289 -0.130 RESID 113 (A): C 180.589 180.589 179.275 1.314 RESID 113 (A): CA 54.902 54.902 54.304 0.598 RESID 113 (A): CB 17.980 17.980 18.633 -0.653 RESID 113 (A): H 7.723 7.723 7.890 -0.167 RESID 114 (L): N 120.742 120.742 120.001 0.741 RESID 114 (L): HA 4.102 4.102 4.286 -0.184 RESID 114 (L): C 178.605 178.605 178.194 0.411 RESID 114 (L): CA 58.181 58.181 57.202 0.980 RESID 114 (L): CB 42.032 42.032 42.175 -0.143 RESID 114 (L): H 7.928 7.928 7.368 0.560 RESID 115 (V): N 119.478 119.478 118.777 0.701 RESID 115 (V): HA 3.250 3.250 3.566 -0.316 RESID 115 (V): C 177.548 177.548 178.133 -0.585 RESID 115 (V): CA 67.168 67.168 67.121 0.047 RESID 115 (V): CB 30.760 30.760 31.274 -0.514 RESID 115 (V): H 7.846 7.846 8.368 -0.522 RESID 116 (E): N 117.570 117.570 117.128 0.442 RESID 116 (E): HA 3.809 3.809 4.126 -0.317 RESID 116 (E): C 179.557 179.557 178.757 0.800 RESID 116 (E): CA 59.974 59.974 58.231 1.743 RESID 116 (E): CB 29.084 29.084 29.135 -0.051 RESID 116 (E): H 8.462 8.462 8.061 0.401 RESID 117 (R): N 120.263 120.263 119.890 0.373 RESID 117 (R): HA 4.109 4.109 4.092 0.017 RESID 117 (R): C 178.500 178.500 178.200 0.300 RESID 117 (R): CA 59.411 59.411 59.604 -0.193 RESID 117 (R): CB 30.414 30.414 30.227 0.187 RESID 117 (R): H 8.090 8.090 7.544 0.546 RESID 118 (A): N 122.157 122.157 119.688 2.469 RESID 118 (A): HA 3.467 3.467 3.984 -0.517 RESID 118 (A): C 178.632 178.632 179.542 -0.910 RESID 118 (A): CA 54.739 54.739 53.845 0.894 RESID 118 (A): CB 18.280 18.280 17.992 0.287 RESID 118 (A): H 8.005 8.005 7.187 0.818 RESID 119 (I): N 115.429 115.429 119.719 -4.290 RESID 119 (I): HA 3.706 3.706 3.718 -0.012 RESID 119 (I): C 177.442 177.442 178.035 -0.593 RESID 119 (I): CA 63.910 63.910 64.701 -0.791 RESID 119 (I): CB 37.939 37.939 37.536 0.403 RESID 119 (I): H 7.788 7.788 7.516 0.272 RESID 120 (S): N 114.902 114.902 115.742 -0.840 RESID 120 (S): HA 4.285 4.285 4.183 0.102 RESID 120 (S): C 175.142 175.142 176.119 -0.977 RESID 120 (S): CA 59.871 59.871 61.671 -1.800 RESID 120 (S): CB 63.522 63.522 62.808 0.714 RESID 120 (S): H 7.881 7.881 8.627 -0.746 RESID 121 (H): N 119.927 119.927 120.003 -0.076 RESID 121 (H): HA 4.439 4.439 4.275 0.164 RESID 121 (H): C 174.957 174.957 175.722 -0.765 RESID 121 (H): CA 57.362 57.362 58.321 -0.959 RESID 121 (H): CB 29.496 29.496 29.925 -0.429 RESID 121 (H): H 7.960 7.960 7.961 -0.001 RESID 122 (Y): N 118.745 118.745 114.807 3.938 RESID 122 (Y): HA 4.455 4.455 4.575 -0.120 RESID 122 (Y): C 175.353 175.353 174.783 0.570 RESID 122 (Y): CA 58.528 58.528 58.443 0.085 RESID 122 (Y): CB 38.726 38.726 39.377 -0.651 RESID 122 (Y): H 7.776 7.776 7.541 0.235 RESID 123 (Q): N 121.424 121.424 118.222 3.202 RESID 123 (Q): HA 4.294 4.294 3.940 0.354 RESID 123 (Q): C 174.560 174.560 174.737 -0.177 RESID 123 (Q): CA 55.658 55.658 56.639 -0.981 RESID 123 (Q): CB 29.877 29.877 27.660 2.217 RESID 123 (Q): H 7.904 7.904 8.194 -0.290 N HA C CA CB H RESID 3 (R): 0.111 -0.067 1.704 -0.228 -1.027 0.666 RESID 4 (G): 0.152 ----- -1.488 0.626 ----- -0.352 RESID 5 (I): 1.430 0.740 0.436 -1.928 1.352 1.273 RESID 6 (V): -0.357 0.527 -0.418 -2.016 1.807 1.005 RESID 7 (W): -0.432 1.638 0.058 -1.592 2.299 0.432 RESID 8 (V): -1.358 0.663 -0.366 -0.512 2.077 0.188 RESID 9 (V): -1.793 0.951 -1.422 -3.510 1.649 0.420 RESID 10 (D): -0.358 -0.192 0.940 2.047 0.523 -0.095 RESID 11 (D): 3.367 -0.347 0.446 1.755 -0.746 0.604 RESID 12 (D): 3.697 -0.001 0.886 -1.332 -2.317 2.577 RESID 13 (S): 3.333 -0.364 0.169 -0.586 -0.776 0.079 RESID 14 (S): 1.133 -0.028 0.191 0.331 -0.405 0.253 RESID 15 (I): 2.320 0.279 -0.265 -2.507 -0.455 -1.080 RESID 16 (R): -1.949 -0.454 -1.299 2.160 0.265 -0.787 RESID 17 (W): -5.980 0.069 0.216 -0.673 -0.108 -0.144 RESID 18 (V): 0.313 1.017 1.356 0.495 0.854 -0.193 RESID 19 (L): -0.951 0.224 -0.885 0.266 0.305 0.694 RESID 20 (E): 0.840 0.175 -0.750 1.155 -0.277 0.731 RESID 21 (R): -1.995 -0.024 1.726 -0.205 0.050 -0.175 RESID 22 (A): 0.562 -0.104 0.822 0.238 0.529 0.325 RESID 23 (L): -1.498 0.127 -0.556 -0.121 -1.445 0.314 RESID 24 (A): 2.256 0.607 3.749 0.385 -0.530 0.300 RESID 25 (G): 1.674 ----- -0.729 0.939 ----- 0.243 RESID 26 (A): -0.857 -0.186 ----- 0.424 -0.385 -0.379 RESID 27 (G): -0.777 ----- -0.476 0.124 ----- 0.103 RESID 28 (L): -1.119 0.385 -1.216 -0.680 0.567 0.135 RESID 29 (T): -1.048 0.193 -0.382 -1.510 0.367 0.414 RESID 30 (C): 0.702 1.334 -0.038 -1.703 0.537 0.377 RESID 31 (T): 1.895 -0.054 0.295 0.433 -1.352 0.091 RESID 32 (T): 1.769 0.647 0.060 -1.723 -0.127 0.616 RESID 33 (F): -4.458 0.065 -0.829 -1.822 3.384 0.307 RESID 34 (E): -0.057 0.003 0.781 -0.456 1.125 0.641 RESID 35 (N): -6.265 -0.060 -1.550 1.159 0.148 -0.469 RESID 36 (G): -2.367 ----- -1.248 0.278 ----- 0.449 RESID 37 (N): 0.700 0.008 1.272 0.644 -0.413 0.071 RESID 38 (E): 0.133 0.219 0.574 -0.382 1.315 0.176 RESID 39 (V): -0.959 -0.531 -1.307 -0.416 -0.120 -0.393 RESID 40 (L): -2.678 0.047 1.406 -0.207 0.616 -0.375 RESID 41 (A): -0.706 0.348 1.816 -0.154 -0.079 0.063 RESID 42 (A): 3.083 0.077 0.255 0.472 1.427 0.452 RESID 43 (L): -1.961 0.597 -2.430 -2.305 0.829 -0.122 RESID 44 (A): -0.887 0.156 -0.105 -0.102 -0.084 -1.192 RESID 45 (S): -4.351 0.279 -1.376 -1.730 1.229 -0.085 RESID 46 (K): 3.924 -0.062 -1.309 0.308 0.040 -0.218 RESID 47 (T): -2.074 -0.238 ----- -0.448 1.130 -0.528 RESID 48 (P): ----- 0.135 -2.584 -1.209 -1.498 ----- RESID 49 (D): -2.003 -0.162 0.888 2.648 -0.692 0.527 RESID 50 (V): -3.961 -0.026 -1.480 -1.426 2.069 0.002 RESID 51 (L): -1.697 -0.079 -1.725 0.103 0.474 -0.384 RESID 52 (L): 3.114 0.126 -1.967 0.798 2.464 1.254 RESID 53 (S): -1.071 1.074 0.303 -2.745 1.468 1.416 RESID 54 (D): 4.858 0.101 -0.062 0.921 0.940 -0.425 RESID 55 (I): -0.921 -0.346 2.555 5.729 1.576 -0.245 RESID 56 (R): -4.059 -0.049 -0.819 0.604 -2.123 1.024 RESID 57 (M): 11.646 -0.271 ----- 0.552 2.945 -0.285 RESID 58 (P): ----- -0.054 -0.158 -0.727 -0.331 ----- RESID 59 (G): 4.042 ----- -0.657 0.001 ----- 0.145 RESID 60 (M): 6.205 -0.225 -0.631 0.205 0.480 -0.457 RESID 61 (D): 9.668 0.137 1.804 -0.247 0.846 0.659 RESID 62 (G): -0.556 ----- 0.297 1.666 ----- 1.536 RESID 63 (L): -1.435 -0.052 1.166 0.485 -1.922 0.275 RESID 64 (A): 4.020 0.051 2.452 -0.026 -0.083 0.631 RESID 65 (L): 2.003 -0.238 -0.735 1.103 -0.851 0.454 RESID 66 (L): 0.734 -0.157 -1.224 1.259 0.002 0.491 RESID 67 (K): -1.306 0.052 0.285 0.344 0.342 -0.599 RESID 68 (Q): -2.070 -0.049 1.138 -0.069 -0.730 0.134 RESID 69 (I): 5.099 -0.268 0.109 1.192 -0.214 1.487 RESID 70 (K): 0.562 -0.241 -0.267 -0.433 -0.910 0.628 RESID 71 (Q): -2.838 -0.152 -1.286 0.490 -0.425 -0.180 RESID 72 (R): -2.261 0.160 -0.246 -1.038 2.183 -1.040 RESID 73 (H): 6.229 0.031 ----- -0.105 1.475 1.686 RESID 74 (P): ----- -0.151 0.309 0.965 -0.010 ----- RESID 75 (M): -2.240 0.181 0.189 -2.326 -1.192 0.684 RESID 76 (L): 6.671 -0.127 ----- 0.801 2.282 -0.060 RESID 77 (P): ----- -0.057 -0.538 -0.153 0.167 ----- RESID 78 (V): 0.478 0.729 1.127 -0.993 -1.321 0.195 RESID 79 (I): 5.432 -0.117 -0.766 0.004 -1.157 1.318 RESID 80 (I): 1.547 0.719 -1.520 -3.413 0.553 -0.260 RESID 81 (M): -4.784 0.650 -0.043 -1.369 1.880 0.522 RESID 82 (T): -10.229 0.539 0.431 -0.333 -1.430 -1.070 RESID 83 (A): 5.411 -0.161 -0.182 1.737 -1.790 0.116 RESID 84 (H): 5.192 0.307 -2.080 -1.608 0.242 -0.090 RESID 85 (S): -0.399 0.436 0.152 -1.316 -0.151 -0.275 RESID 86 (D): 3.740 -0.029 0.814 -0.311 0.059 0.233 RESID 87 (L): 0.033 -0.109 0.467 0.574 -0.532 0.506 RESID 88 (D): -2.043 0.122 0.855 -1.287 0.019 -0.427 RESID 89 (A): 1.409 0.050 -0.077 0.618 0.392 0.435 RESID 90 (A): -0.757 -0.383 -0.063 0.523 -0.378 -0.189 RESID 91 (V): -1.148 -0.274 1.093 -0.300 -0.336 0.663 RESID 92 (S): 0.027 0.209 -0.605 -0.330 -0.156 0.419 RESID 93 (A): -0.691 -0.193 -0.555 0.288 -0.807 -0.094 RESID 94 (Y): -0.909 0.128 0.696 0.724 0.038 0.646 RESID 95 (Q): 2.518 -0.114 -0.214 0.150 0.225 0.655 RESID 96 (Q): -1.003 -0.008 -0.643 -0.592 -0.928 0.092 RESID 97 (G): -2.564 ----- 1.721 0.725 ----- -0.040 RESID 98 (A): 2.271 -0.430 -0.263 1.925 -2.001 0.770 RESID 99 (F): 3.059 -0.443 0.256 0.560 -0.796 1.095 RESID 100 (D): -2.763 -0.516 -0.808 -1.518 1.039 -0.340 RESID 101 (Y): 0.341 0.207 -1.755 -0.449 2.222 1.385 RESID 102 (L): -0.793 0.034 ----- -0.313 1.450 1.177 RESID 103 (P): ----- 0.067 0.584 -0.393 -0.553 ----- RESID 104 (K): -1.405 -0.559 ----- -0.083 2.486 -0.034 RESID 105 (P): ----- -0.171 -0.974 -0.920 2.296 ----- RESID 106 (F): -3.978 0.432 0.541 -2.307 -0.206 0.140 RESID 107 (D): -0.166 -0.157 0.382 0.683 1.292 0.424 RESID 108 (I): 5.159 -0.057 -0.840 -0.933 0.183 0.304 RESID 109 (D): -1.281 0.093 1.430 -0.904 -0.604 -0.075 RESID 110 (E): 2.983 -0.214 1.038 0.581 -0.594 -0.019 RESID 111 (A): -0.889 -0.401 -0.888 0.402 -0.222 0.332 RESID 112 (V): -2.522 -0.424 -0.541 0.872 0.482 -0.514 RESID 113 (A): 0.003 -0.130 1.314 0.598 -0.653 -0.167 RESID 114 (L): 0.741 -0.184 0.411 0.980 -0.143 0.560 RESID 115 (V): 0.701 -0.316 -0.585 0.047 -0.514 -0.522 RESID 116 (E): 0.442 -0.317 0.800 1.743 -0.051 0.401 RESID 117 (R): 0.373 0.017 0.300 -0.193 0.187 0.546 RESID 118 (A): 2.469 -0.517 -0.910 0.894 0.287 0.818 RESID 119 (I): -4.290 -0.012 -0.593 -0.791 0.403 0.272 RESID 120 (S): -0.840 0.102 -0.977 -1.800 0.714 -0.746 RESID 121 (H): -0.076 0.164 -0.765 -0.959 -0.429 -0.001 RESID 122 (Y): 3.938 -0.120 0.570 0.085 -0.651 0.235 RESID 123 (Q): 3.202 0.354 -0.177 -0.981 2.217 -0.290 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 115 Average Difference: -0.283 +/- 3.163 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 129 Average Difference: -0.064 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 115 Average Difference: 0.050 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 122 Average Difference: 0.118 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 115 Average Difference: -0.226 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 115 Average Difference: -0.225 +/- 0.613 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.749 -0.296 RESID 2 (Q): C 174.930 174.930 175.103 -0.173 RESID 2 (Q): CA 55.627 55.627 54.860 0.767 RESID 2 (Q): CB 29.312 29.312 29.988 -0.676 RESID 3 (R): N 121.349 121.349 120.109 1.240 RESID 3 (R): HA 4.390 4.390 4.067 0.323 RESID 3 (R): C 175.723 175.723 174.855 0.868 RESID 3 (R): CA 56.041 56.041 56.510 -0.469 RESID 3 (R): CB 31.395 31.395 29.898 1.497 RESID 3 (R): H 8.451 8.451 8.649 -0.198 RESID 4 (G): N 107.889 107.889 107.937 -0.048 RESID 4 (G): C 171.122 171.122 172.495 -1.373 RESID 4 (G): CA 45.333 45.333 44.267 1.066 RESID 4 (G): H 8.037 8.037 8.048 -0.011 RESID 5 (I): N 122.674 122.674 120.779 1.895 RESID 5 (I): HA 4.731 4.731 3.982 0.749 RESID 5 (I): C 175.459 175.459 174.532 0.927 RESID 5 (I): CA 60.614 60.614 62.115 -1.501 RESID 5 (I): CB 39.535 39.535 38.475 1.060 RESID 5 (I): H 9.605 9.605 8.283 1.322 RESID 6 (V): N 127.532 127.532 125.336 2.196 RESID 6 (V): HA 4.892 4.892 4.408 0.484 RESID 6 (V): C 174.110 174.110 174.570 -0.460 RESID 6 (V): CA 59.255 59.255 61.165 -1.910 RESID 6 (V): CB 34.530 34.530 32.903 1.627 RESID 6 (V): H 9.135 9.135 8.085 1.050 RESID 7 (W): N 127.409 127.409 128.961 -1.552 RESID 7 (W): HA 6.447 6.447 5.598 0.849 RESID 7 (W): C 175.089 175.089 175.563 -0.474 RESID 7 (W): CA 52.797 52.797 53.903 -1.106 RESID 7 (W): CB 33.255 33.255 30.807 2.448 RESID 7 (W): H 8.544 8.544 8.080 0.464 RESID 8 (V): N 122.270 122.270 124.466 -2.196 RESID 8 (V): HA 5.135 5.135 4.444 0.691 RESID 8 (V): C 173.820 173.820 174.078 -0.258 RESID 8 (V): CA 60.457 60.457 61.570 -1.113 RESID 8 (V): CB 35.893 35.893 33.745 2.148 RESID 8 (V): H 8.643 8.643 8.583 0.060 RESID 9 (V): N 126.806 126.806 128.245 -1.439 RESID 9 (V): HA 5.192 5.192 4.410 0.782 RESID 9 (V): C 172.550 172.550 173.619 -1.069 RESID 9 (V): CA 58.384 58.384 61.145 -2.761 RESID 9 (V): CB 34.135 34.135 32.997 1.138 RESID 9 (V): H 9.113 9.113 7.988 1.125 RESID 10 (D): N 125.011 125.011 125.625 -0.614 RESID 10 (D): HA 4.554 4.554 5.036 -0.482 RESID 10 (D): C 174.877 174.877 174.319 0.558 RESID 10 (D): CA 55.066 55.066 53.149 1.917 RESID 10 (D): CB 44.131 44.131 44.086 0.045 RESID 10 (D): H 7.881 7.881 8.155 -0.274 RESID 11 (D): N 124.048 124.048 120.567 3.481 RESID 11 (D): HA 4.613 4.613 4.913 -0.300 RESID 11 (D): C 175.089 175.089 174.767 0.322 RESID 11 (D): CA 55.346 55.346 53.625 1.721 RESID 11 (D): CB 39.583 39.583 40.588 -1.005 RESID 11 (D): H 9.166 9.166 8.546 0.620 RESID 12 (D): N 125.165 125.165 121.851 3.314 RESID 12 (D): HA 4.757 4.757 4.689 0.068 RESID 12 (D): C 176.993 176.993 175.768 1.225 RESID 12 (D): CA 53.112 53.112 54.731 -1.619 RESID 12 (D): CB 41.072 41.072 43.314 -2.242 RESID 12 (D): H 10.290 10.290 7.602 2.688 RESID 13 (S): N 123.818 123.818 120.057 3.761 RESID 13 (S): HA 3.719 3.719 4.311 -0.592 RESID 13 (S): C 176.146 176.146 176.087 0.059 RESID 13 (S): CA 61.341 61.341 60.126 1.216 RESID 13 (S): CB 62.638 62.638 63.461 -0.823 RESID 13 (S): H 8.993 8.993 8.727 0.266 RESID 14 (S): N 118.714 118.714 117.533 1.181 RESID 14 (S): HA 4.322 4.322 4.390 -0.068 RESID 14 (S): C 176.411 176.411 176.271 0.140 RESID 14 (S): CA 61.717 61.717 61.571 0.146 RESID 14 (S): CB 62.554 62.554 63.110 -0.556 RESID 14 (S): H 8.499 8.499 7.969 0.530 RESID 15 (I): N 122.822 122.822 118.900 3.922 RESID 15 (I): HA 3.972 3.972 4.032 -0.060 RESID 15 (I): C 177.786 177.786 177.802 -0.016 RESID 15 (I): CA 60.784 60.784 62.133 -1.349 RESID 15 (I): CB 36.016 36.016 37.044 -1.028 RESID 15 (I): H 7.011 7.011 7.413 -0.402 RESID 16 (R): N 116.580 116.580 120.362 -3.782 RESID 16 (R): HA 3.711 3.711 4.114 -0.403 RESID 16 (R): C 177.336 177.336 178.373 -1.037 RESID 16 (R): CA 61.632 61.632 59.649 1.983 RESID 16 (R): CB 30.520 30.520 30.038 0.482 RESID 16 (R): H 7.370 7.370 7.585 -0.215 RESID 17 (W): N 116.893 116.893 122.035 -5.142 RESID 17 (W): HA 4.481 4.481 4.376 0.105 RESID 17 (W): C 178.394 178.394 177.677 0.717 RESID 17 (W): CA 60.482 60.482 61.471 -0.989 RESID 17 (W): CB 29.372 29.372 29.301 0.071 RESID 17 (W): H 8.020 8.020 8.601 -0.581 RESID 18 (V): N 116.799 116.799 116.361 0.438 RESID 18 (V): HA 3.662 3.662 2.699 0.963 RESID 18 (V): C 179.161 179.161 177.777 1.384 RESID 18 (V): CA 65.858 65.858 65.100 0.758 RESID 18 (V): CB 31.792 31.792 30.408 1.384 RESID 18 (V): H 8.085 8.085 7.517 0.568 RESID 19 (L): N 119.595 119.595 120.825 -1.230 RESID 19 (L): HA 4.083 4.083 3.846 0.237 RESID 19 (L): C 177.759 177.759 178.699 -0.940 RESID 19 (L): CA 57.971 57.971 57.782 0.189 RESID 19 (L): CB 41.863 41.863 41.634 0.229 RESID 19 (L): H 8.035 8.035 7.284 0.751 RESID 20 (E): N 120.318 120.318 120.135 0.183 RESID 20 (E): HA 4.007 4.007 3.833 0.174 RESID 20 (E): C 178.500 178.500 178.913 -0.413 RESID 20 (E): CA 60.567 60.567 59.948 0.619 RESID 20 (E): CB 29.073 29.073 29.596 -0.523 RESID 20 (E): H 8.417 8.417 8.534 -0.117 RESID 21 (R): N 115.981 115.981 117.089 -1.108 RESID 21 (R): HA 3.898 3.898 3.935 -0.037 RESID 21 (R): C 179.769 179.769 177.873 1.896 RESID 21 (R): CA 58.491 58.491 58.565 -0.074 RESID 21 (R): CB 29.966 29.966 29.488 0.478 RESID 21 (R): H 7.579 7.579 8.252 -0.673 RESID 22 (A): N 122.267 122.267 121.888 0.379 RESID 22 (A): HA 4.110 4.110 4.181 -0.071 RESID 22 (A): C 180.456 180.456 179.562 0.894 RESID 22 (A): CA 54.643 54.643 54.072 0.571 RESID 22 (A): CB 19.225 19.225 18.901 0.324 RESID 22 (A): H 7.933 7.933 7.556 0.377 RESID 23 (L): N 118.139 118.139 119.964 -1.825 RESID 23 (L): HA 4.005 4.005 3.896 0.109 RESID 23 (L): C 178.843 178.843 179.236 -0.393 RESID 23 (L): CA 57.765 57.765 57.896 -0.131 RESID 23 (L): CB 39.919 39.919 41.482 -1.563 RESID 23 (L): H 8.855 8.855 8.712 0.143 RESID 24 (A): N 122.164 122.164 119.870 2.294 RESID 24 (A): HA 4.665 4.665 4.029 0.636 RESID 24 (A): C 183.206 183.206 179.691 3.515 RESID 24 (A): CA 54.812 54.812 54.616 0.196 RESID 24 (A): CB 17.820 17.820 18.299 -0.479 RESID 24 (A): H 8.238 8.238 8.151 0.087 RESID 25 (G): N 106.903 106.903 105.829 1.074 RESID 25 (G): C 174.375 174.375 175.511 -1.136 RESID 25 (G): CA 46.550 46.550 45.614 0.936 RESID 25 (G): H 7.907 7.907 7.690 0.217 RESID 26 (A): N 121.832 121.832 122.209 -0.377 RESID 26 (A): HA 4.505 4.505 4.428 0.077 RESID 26 (A): CA 51.585 51.585 51.933 -0.348 RESID 26 (A): CB 18.799 18.799 19.160 -0.361 RESID 26 (A): H 7.316 7.316 7.941 -0.625 RESID 27 (G): N 106.146 106.146 106.580 -0.434 RESID 27 (G): C 174.057 174.057 174.560 -0.503 RESID 27 (G): CA 45.333 45.333 45.130 0.203 RESID 27 (G): H 7.868 7.868 7.986 -0.117 RESID 28 (L): N 120.273 120.273 121.726 -1.453 RESID 28 (L): HA 4.575 4.575 4.128 0.447 RESID 28 (L): C 175.988 175.988 177.342 -1.354 RESID 28 (L): CA 53.881 53.881 55.090 -1.209 RESID 28 (L): CB 42.540 42.540 41.974 0.566 RESID 28 (L): H 7.659 7.659 7.539 0.120 RESID 29 (T): N 118.173 118.173 118.428 -0.255 RESID 29 (T): HA 4.346 4.346 4.240 0.106 RESID 29 (T): C 173.344 173.344 173.863 -0.519 RESID 29 (T): CA 62.598 62.598 63.646 -1.048 RESID 29 (T): CB 69.423 69.423 69.290 0.133 RESID 29 (T): H 8.562 8.562 8.341 0.221 RESID 30 (C): N 128.450 128.450 127.476 0.974 RESID 30 (C): HA 6.012 6.012 4.796 1.216 RESID 30 (C): C 173.978 173.978 174.082 -0.104 RESID 30 (C): CA 56.424 56.424 57.303 -0.879 RESID 30 (C): CB 29.615 29.615 28.471 1.144 RESID 30 (C): H 9.035 9.035 8.637 0.398 RESID 31 (T): N 126.377 126.377 125.962 0.415 RESID 31 (T): HA 4.442 4.442 4.555 -0.113 RESID 31 (T): C 172.683 172.683 173.086 -0.403 RESID 31 (T): CA 61.956 61.956 61.787 0.169 RESID 31 (T): CB 70.624 70.624 71.116 -0.492 RESID 31 (T): H 8.510 8.510 8.450 0.060 RESID 32 (T): N 115.988 115.988 116.095 -0.107 RESID 32 (T): HA 5.454 5.454 4.613 0.841 RESID 32 (T): C 172.259 172.259 172.477 -0.218 RESID 32 (T): CA 59.101 59.101 60.176 -1.075 RESID 32 (T): CB 71.173 71.173 71.467 -0.294 RESID 32 (T): H 8.301 8.301 7.936 0.365 RESID 33 (F): N 117.690 117.690 117.729 -0.039 RESID 33 (F): HA 4.723 4.723 4.655 0.068 RESID 33 (F): C 174.507 174.507 174.162 0.345 RESID 33 (F): CA 56.504 56.504 59.083 -2.579 RESID 33 (F): CB 43.589 43.589 40.479 3.110 RESID 33 (F): H 8.834 8.834 8.332 0.502 RESID 34 (E): N 118.296 118.296 113.976 4.320 RESID 34 (E): HA 4.451 4.451 4.576 -0.125 RESID 34 (E): C 174.957 174.957 174.300 0.657 RESID 34 (E): CA 56.661 56.661 56.697 -0.036 RESID 34 (E): CB 31.792 31.792 31.474 0.319 RESID 34 (E): H 9.096 9.096 8.345 0.751 RESID 35 (N): N 108.486 108.486 116.587 -8.101 RESID 35 (N): HA 4.960 4.960 5.096 -0.136 RESID 35 (N): C 175.353 175.353 176.399 -1.046 RESID 35 (N): CA 52.364 52.364 52.000 0.364 RESID 35 (N): CB 40.932 40.932 41.232 -0.300 RESID 35 (N): H 7.286 7.286 7.813 -0.527 RESID 36 (G): N 105.329 105.329 108.898 -3.569 RESID 36 (G): C 174.586 174.586 175.573 -0.987 RESID 36 (G): CA 47.533 47.533 47.351 0.182 RESID 36 (G): H 9.369 9.369 8.683 0.686 RESID 37 (N): N 120.396 120.396 118.467 1.929 RESID 37 (N): HA 4.362 4.362 4.284 0.078 RESID 37 (N): C 178.791 178.791 177.644 1.147 RESID 37 (N): CA 56.843 56.843 56.246 0.597 RESID 37 (N): CB 37.716 37.716 38.186 -0.470 RESID 37 (N): H 8.440 8.440 8.477 -0.037 RESID 38 (E): N 119.334 119.334 119.587 -0.253 RESID 38 (E): HA 4.058 4.058 3.861 0.197 RESID 38 (E): C 179.372 179.372 178.793 0.579 RESID 38 (E): CA 58.790 58.790 59.250 -0.460 RESID 38 (E): CB 30.692 30.692 29.420 1.272 RESID 38 (E): H 8.063 8.063 7.647 0.416 RESID 39 (V): N 119.047 119.047 119.659 -0.612 RESID 39 (V): HA 2.599 2.599 2.696 -0.097 RESID 39 (V): C 176.807 176.807 177.585 -0.778 RESID 39 (V): CA 65.222 65.222 65.277 -0.055 RESID 39 (V): CB 31.078 31.078 30.858 0.220 RESID 39 (V): H 6.844 6.844 7.128 -0.284 RESID 40 (L): N 118.385 118.385 121.101 -2.716 RESID 40 (L): HA 3.929 3.929 3.838 0.091 RESID 40 (L): C 179.584 179.584 178.106 1.478 RESID 40 (L): CA 57.943 57.943 58.009 -0.066 RESID 40 (L): CB 40.932 40.932 40.271 0.661 RESID 40 (L): H 7.715 7.715 7.892 -0.177 RESID 41 (A): N 120.091 120.091 120.064 0.027 RESID 41 (A): HA 4.158 4.158 3.894 0.264 RESID 41 (A): C 180.562 180.562 179.376 1.186 RESID 41 (A): CA 54.717 54.717 54.987 -0.270 RESID 41 (A): CB 17.853 17.853 17.864 -0.011 RESID 41 (A): H 7.671 7.671 7.715 -0.044 RESID 42 (A): N 122.650 122.650 120.767 1.883 RESID 42 (A): HA 4.221 4.221 4.211 0.010 RESID 42 (A): C 180.166 180.166 179.615 0.551 RESID 42 (A): CA 54.974 54.974 54.108 0.866 RESID 42 (A): CB 19.488 19.488 18.085 1.403 RESID 42 (A): H 7.573 7.573 7.062 0.511 RESID 43 (L): N 119.321 119.321 121.583 -2.262 RESID 43 (L): HA 5.260 5.260 4.566 0.694 RESID 43 (L): C 177.389 177.389 179.867 -2.478 RESID 43 (L): CA 55.446 55.446 58.101 -2.655 RESID 43 (L): CB 42.879 42.879 41.895 0.984 RESID 43 (L): H 8.289 8.289 8.440 -0.151 RESID 44 (A): N 118.995 118.995 118.971 0.024 RESID 44 (A): HA 4.232 4.232 3.989 0.243 RESID 44 (A): C 178.738 178.738 179.107 -0.369 RESID 44 (A): CA 54.353 54.353 54.693 -0.340 RESID 44 (A): CB 18.674 18.674 18.538 0.136 RESID 44 (A): H 7.307 7.307 8.092 -0.785 RESID 45 (S): N 108.530 108.530 113.052 -4.522 RESID 45 (S): HA 4.761 4.761 4.363 0.398 RESID 45 (S): C 173.344 173.344 175.234 -1.890 RESID 45 (S): CA 58.682 58.682 60.569 -1.887 RESID 45 (S): CB 65.446 65.446 64.054 1.392 RESID 45 (S): H 7.772 7.772 7.850 -0.078 RESID 46 (K): N 122.965 122.965 117.373 5.592 RESID 46 (K): HA 4.608 4.608 4.589 0.019 RESID 46 (K): C 172.815 172.815 174.140 -1.325 RESID 46 (K): CA 55.601 55.601 55.547 0.054 RESID 46 (K): CB 36.399 36.399 35.765 0.634 RESID 46 (K): H 8.096 8.096 8.701 -0.605 RESID 47 (T): N 111.524 111.524 114.047 -2.523 RESID 47 (T): HA 4.307 4.307 4.532 -0.225 RESID 47 (T): CA 57.896 57.896 58.174 -0.278 RESID 47 (T): CB 70.570 70.570 69.668 0.902 RESID 47 (T): H 7.708 7.708 8.186 -0.478 RESID 48 (P): HA 3.944 3.944 4.188 -0.244 RESID 48 (P): C 173.079 173.079 175.631 -2.552 RESID 48 (P): CA 60.922 60.922 62.320 -1.398 RESID 48 (P): CB 30.353 30.353 32.063 -1.710 RESID 49 (D): N 115.001 115.001 119.021 -4.020 RESID 49 (D): HA 4.460 4.460 4.605 -0.145 RESID 49 (D): C 175.591 175.591 175.457 0.134 RESID 49 (D): CA 56.504 56.504 54.750 1.754 RESID 49 (D): CB 42.625 42.625 42.533 0.092 RESID 49 (D): H 8.535 8.535 8.134 0.401 RESID 50 (V): N 111.832 111.832 114.719 -2.887 RESID 50 (V): HA 4.316 4.316 4.409 -0.093 RESID 50 (V): C 171.572 171.572 173.190 -1.618 RESID 50 (V): CA 60.398 60.398 61.461 -1.062 RESID 50 (V): CB 34.650 34.650 34.729 -0.079 RESID 50 (V): H 7.194 7.194 7.235 -0.041 RESID 51 (L): N 127.785 127.785 125.764 2.021 RESID 51 (L): HA 5.376 5.376 5.453 -0.077 RESID 51 (L): C 173.264 173.264 174.354 -1.090 RESID 51 (L): CA 53.137 53.137 53.763 -0.626 RESID 51 (L): CB 46.680 46.680 46.449 0.231 RESID 51 (L): H 8.049 8.049 8.336 -0.287 RESID 52 (L): N 128.943 128.943 125.054 3.889 RESID 52 (L): HA 5.312 5.312 5.368 -0.056 RESID 52 (L): C 174.692 174.692 176.907 -2.215 RESID 52 (L): CA 54.313 54.313 53.587 0.726 RESID 52 (L): CB 43.961 43.961 41.628 2.333 RESID 52 (L): H 9.278 9.278 8.123 1.155 RESID 53 (S): N 116.717 116.717 117.924 -1.207 RESID 53 (S): HA 5.395 5.395 4.601 0.794 RESID 53 (S): C 173.608 173.608 173.505 0.103 RESID 53 (S): CA 56.226 56.226 57.707 -1.481 RESID 53 (S): CB 65.753 65.753 64.739 1.014 RESID 53 (S): H 9.256 9.256 8.018 1.238 RESID 54 (D): N 127.909 127.909 117.328 10.581 RESID 54 (D): HA 5.622 5.622 5.214 0.408 RESID 54 (D): C 175.723 175.723 175.416 0.307 RESID 54 (D): CA 53.268 53.268 52.762 0.506 RESID 54 (D): CB 44.386 44.386 44.400 -0.014 RESID 54 (D): H 8.219 8.219 8.367 -0.148 RESID 55 (I): N 117.015 117.015 116.194 0.821 RESID 55 (I): HA 4.116 4.116 4.528 -0.412 RESID 55 (I): C 176.913 176.913 174.580 2.333 RESID 55 (I): CA 65.290 65.290 59.856 5.434 RESID 55 (I): CB 38.487 38.487 36.650 1.837 RESID 55 (I): H 7.812 7.812 8.440 -0.628 RESID 56 (R): N 117.365 117.365 122.839 -5.474 RESID 56 (R): HA 4.379 4.379 4.440 -0.061 RESID 56 (R): C 172.788 172.788 174.303 -1.515 RESID 56 (R): CA 57.034 57.034 56.245 0.789 RESID 56 (R): CB 27.600 27.600 29.773 -2.173 RESID 56 (R): H 8.991 8.991 7.605 1.386 RESID 57 (M): N 129.539 129.539 120.120 9.419 RESID 57 (M): HA 4.767 4.767 5.051 -0.284 RESID 57 (M): CA 53.641 53.641 53.626 0.015 RESID 57 (M): CB 36.484 36.484 33.454 3.030 RESID 57 (M): H 7.501 7.501 7.882 -0.381 RESID 58 (P): HA 4.379 4.379 4.436 -0.057 RESID 58 (P): C 177.495 177.495 177.592 -0.097 RESID 58 (P): CA 63.104 63.104 63.858 -0.753 RESID 58 (P): CB 31.922 31.922 32.234 -0.312 RESID 59 (G): N 112.312 112.312 107.684 4.628 RESID 59 (G): C 173.793 173.793 174.406 -0.613 RESID 59 (G): CA 46.430 46.430 46.306 0.124 RESID 59 (G): H 8.656 8.656 8.636 0.020 RESID 60 (M): N 124.343 124.343 118.478 5.865 RESID 60 (M): HA 4.344 4.344 4.580 -0.236 RESID 60 (M): C 174.190 174.190 174.911 -0.721 RESID 60 (M): CA 55.871 55.871 55.642 0.229 RESID 60 (M): CB 34.955 34.955 34.509 0.446 RESID 60 (M): H 7.778 7.778 8.290 -0.512 RESID 61 (D): N 124.993 124.993 113.883 11.110 RESID 61 (D): HA 4.870 4.870 4.698 0.172 RESID 61 (D): C 176.966 176.966 175.039 1.927 RESID 61 (D): CA 53.490 53.490 53.638 -0.148 RESID 61 (D): CB 42.347 42.347 41.565 0.782 RESID 61 (D): H 8.378 8.378 7.752 0.626 RESID 62 (G): N 105.163 105.163 105.331 -0.168 RESID 62 (G): C 175.935 175.935 175.960 -0.025 RESID 62 (G): CA 46.755 46.755 45.109 1.646 RESID 62 (G): H 10.153 10.153 8.284 1.869 RESID 63 (L): N 120.509 120.509 122.021 -1.512 RESID 63 (L): HA 4.293 4.293 4.046 0.247 RESID 63 (L): C 179.293 179.293 178.565 0.728 RESID 63 (L): CA 57.148 57.148 57.581 -0.433 RESID 63 (L): CB 40.053 40.053 41.587 -1.534 RESID 63 (L): H 8.119 8.119 8.183 -0.064 RESID 64 (A): N 126.234 126.234 120.825 5.409 RESID 64 (A): HA 4.112 4.112 4.080 0.032 RESID 64 (A): C 181.223 181.223 178.826 2.397 RESID 64 (A): CA 54.802 54.802 54.717 0.085 RESID 64 (A): CB 18.133 18.133 17.968 0.165 RESID 64 (A): H 8.303 8.303 7.864 0.439 RESID 65 (L): N 120.067 120.067 118.025 2.042 RESID 65 (L): HA 4.044 4.044 4.211 -0.167 RESID 65 (L): C 177.548 177.548 178.869 -1.321 RESID 65 (L): CA 58.197 58.197 57.174 1.023 RESID 65 (L): CB 41.727 41.727 42.361 -0.634 RESID 65 (L): H 8.398 8.398 7.204 1.194 RESID 66 (L): N 120.890 120.890 120.875 0.015 RESID 66 (L): HA 3.848 3.848 3.989 -0.141 RESID 66 (L): C 177.230 177.230 178.332 -1.102 RESID 66 (L): CA 58.736 58.736 57.396 1.340 RESID 66 (L): CB 41.803 41.803 41.869 -0.066 RESID 66 (L): H 8.203 8.203 8.020 0.183 RESID 67 (K): N 116.919 116.919 118.104 -1.185 RESID 67 (K): HA 4.004 4.004 3.970 0.034 RESID 67 (K): C 179.452 179.452 178.599 0.853 RESID 67 (K): CA 59.733 59.733 58.683 1.050 RESID 67 (K): CB 32.415 32.415 32.150 0.265 RESID 67 (K): H 7.667 7.667 8.325 -0.658 RESID 68 (Q): N 116.851 116.851 118.818 -1.967 RESID 68 (Q): HA 4.046 4.046 4.056 -0.010 RESID 68 (Q): C 179.319 179.319 178.217 1.102 RESID 68 (Q): CA 58.820 58.820 58.989 -0.169 RESID 68 (Q): CB 28.660 28.660 29.034 -0.374 RESID 68 (Q): H 7.677 7.677 7.504 0.173 RESID 69 (I): N 120.670 120.670 115.926 4.744 RESID 69 (I): HA 3.564 3.564 3.262 0.302 RESID 69 (I): C 177.786 177.786 178.112 -0.326 RESID 69 (I): CA 65.381 65.381 63.974 1.407 RESID 69 (I): CB 37.186 37.186 36.922 0.264 RESID 69 (I): H 8.918 8.918 7.461 1.457 RESID 70 (K): N 118.002 118.002 120.245 -2.243 RESID 70 (K): HA 3.936 3.936 3.973 -0.037 RESID 70 (K): C 177.944 177.944 178.190 -0.246 RESID 70 (K): CA 57.351 57.351 58.758 -1.407 RESID 70 (K): CB 31.440 31.440 31.738 -0.298 RESID 70 (K): H 8.592 8.592 7.584 1.008 RESID 71 (Q): N 114.891 114.891 115.409 -0.518 RESID 71 (Q): HA 4.063 4.063 4.247 -0.184 RESID 71 (Q): C 177.019 177.019 177.744 -0.725 RESID 71 (Q): CA 58.007 58.007 56.556 1.450 RESID 71 (Q): CB 29.168 29.168 29.379 -0.211 RESID 71 (Q): H 7.266 7.266 7.721 -0.455 RESID 72 (R): N 116.364 116.364 119.637 -3.273 RESID 72 (R): HA 4.130 4.130 4.256 -0.126 RESID 72 (R): C 175.803 175.803 176.358 -0.555 RESID 72 (R): CA 57.174 57.174 57.317 -0.143 RESID 72 (R): CB 32.638 32.638 31.413 1.225 RESID 72 (R): H 7.254 7.254 8.168 -0.914 RESID 73 (H): N 116.981 116.981 111.498 5.483 RESID 73 (H): HA 4.994 4.994 4.966 0.028 RESID 73 (H): CA 53.252 53.252 53.286 -0.034 RESID 73 (H): CB 31.026 31.026 29.404 1.622 RESID 73 (H): H 8.828 8.828 7.579 1.249 RESID 74 (P): HA 4.435 4.435 4.342 0.093 RESID 74 (P): C 178.156 178.156 176.582 1.574 RESID 74 (P): CA 65.284 65.284 64.144 1.140 RESID 74 (P): CB 32.130 32.130 31.976 0.154 RESID 75 (M): N 114.676 114.676 116.776 -2.100 RESID 75 (M): HA 4.587 4.587 4.484 0.103 RESID 75 (M): C 176.067 176.067 175.540 0.527 RESID 75 (M): CA 54.304 54.304 55.234 -0.930 RESID 75 (M): CB 31.623 31.623 32.622 -0.999 RESID 75 (M): H 8.648 8.648 7.962 0.686 RESID 76 (L): N 125.720 125.720 122.450 3.270 RESID 76 (L): HA 4.293 4.293 4.614 -0.321 RESID 76 (L): CA 53.472 53.472 51.536 1.936 RESID 76 (L): CB 43.540 43.540 44.565 -1.025 RESID 76 (L): H 7.342 7.342 7.434 -0.092 RESID 77 (P): HA 4.440 4.440 4.505 -0.065 RESID 77 (P): C 175.062 175.062 175.337 -0.275 RESID 77 (P): CA 62.841 62.841 62.833 0.008 RESID 77 (P): CB 31.903 31.903 31.681 0.222 RESID 78 (V): N 123.116 123.116 122.001 1.115 RESID 78 (V): HA 5.093 5.093 4.289 0.804 RESID 78 (V): C 175.776 175.776 174.724 1.052 RESID 78 (V): CA 60.083 60.083 60.865 -0.782 RESID 78 (V): CB 34.245 34.245 35.486 -1.241 RESID 78 (V): H 8.369 8.369 8.114 0.255 RESID 79 (I): N 129.166 129.166 122.439 6.727 RESID 79 (I): HA 4.499 4.499 4.627 -0.128 RESID 79 (I): C 174.295 174.295 175.218 -0.923 RESID 79 (I): CA 60.030 60.030 60.026 0.004 RESID 79 (I): CB 40.222 40.222 41.022 -0.800 RESID 79 (I): H 9.436 9.436 7.937 1.499 RESID 80 (I): N 128.234 128.234 126.087 2.147 RESID 80 (I): HA 5.253 5.253 4.379 0.874 RESID 80 (I): C 173.449 173.449 174.792 -1.343 RESID 80 (I): CA 56.265 56.265 59.668 -3.403 RESID 80 (I): CB 38.176 38.176 37.906 0.270 RESID 80 (I): H 7.920 7.920 8.172 -0.252 RESID 81 (M): N 124.079 124.079 128.199 -4.120 RESID 81 (M): HA 5.489 5.489 4.698 0.791 RESID 81 (M): C 173.820 173.820 173.914 -0.094 RESID 81 (M): CA 52.889 52.889 54.776 -1.887 RESID 81 (M): CB 36.663 36.663 34.798 1.865 RESID 81 (M): H 9.028 9.028 8.153 0.875 RESID 82 (T): N 108.434 108.434 119.008 -10.574 RESID 82 (T): HA 5.134 5.134 4.514 0.620 RESID 82 (T): C 172.550 172.550 172.263 0.287 RESID 82 (T): CA 60.642 60.642 61.753 -1.111 RESID 82 (T): CB 68.843 68.843 71.106 -2.264 RESID 82 (T): H 7.098 7.098 8.085 -0.987 RESID 83 (A): N 128.991 128.991 122.990 6.001 RESID 83 (A): HA 4.678 4.678 4.846 -0.168 RESID 83 (A): C 177.812 177.812 178.242 -0.430 RESID 83 (A): CA 52.457 52.457 51.616 0.841 RESID 83 (A): CB 19.396 19.396 20.070 -0.674 RESID 83 (A): H 8.590 8.590 8.382 0.208 RESID 84 (H): N 121.904 121.904 115.514 6.390 RESID 84 (H): HA 4.576 4.576 4.398 0.178 RESID 84 (H): C 175.512 175.512 177.004 -1.492 RESID 84 (H): CA 56.674 56.674 57.334 -0.660 RESID 84 (H): CB 29.589 29.589 29.650 -0.061 RESID 84 (H): H 8.865 8.865 8.866 -0.001 RESID 85 (S): N 114.679 114.679 115.568 -0.889 RESID 85 (S): HA 4.303 4.303 3.981 0.322 RESID 85 (S): C 174.560 174.560 174.649 -0.089 RESID 85 (S): CA 58.970 58.970 60.442 -1.472 RESID 85 (S): CB 62.829 62.829 63.159 -0.330 RESID 85 (S): H 8.016 8.016 8.400 -0.384 RESID 86 (D): N 122.325 122.325 118.572 3.753 RESID 86 (D): HA 4.761 4.761 4.792 -0.031 RESID 86 (D): C 176.094 176.094 175.538 0.556 RESID 86 (D): CA 53.627 53.627 53.751 -0.124 RESID 86 (D): CB 40.942 40.942 40.657 0.284 RESID 86 (D): H 8.054 8.054 7.639 0.415 RESID 87 (L): N 122.041 122.041 123.567 -1.526 RESID 87 (L): HA 4.069 4.069 4.151 -0.082 RESID 87 (L): C 177.892 177.892 177.475 0.417 RESID 87 (L): CA 57.182 57.182 56.492 0.690 RESID 87 (L): CB 42.015 42.015 42.570 -0.555 RESID 87 (L): H 8.005 8.005 7.664 0.341 RESID 88 (D): N 118.050 118.050 119.937 -1.887 RESID 88 (D): HA 4.370 4.370 4.268 0.102 RESID 88 (D): C 178.103 178.103 177.101 1.002 RESID 88 (D): CA 56.342 56.342 57.010 -0.668 RESID 88 (D): CB 40.280 40.280 40.584 -0.304 RESID 88 (D): H 8.243 8.243 8.697 -0.454 RESID 89 (A): N 122.780 122.780 120.910 1.870 RESID 89 (A): HA 4.038 4.038 4.115 -0.077 RESID 89 (A): C 178.526 178.526 179.087 -0.561 RESID 89 (A): CA 54.655 54.655 53.974 0.681 RESID 89 (A): CB 18.809 18.809 18.353 0.456 RESID 89 (A): H 7.890 7.890 7.387 0.503 RESID 90 (A): N 120.040 120.040 121.169 -1.129 RESID 90 (A): HA 3.254 3.254 3.681 -0.427 RESID 90 (A): C 178.976 178.976 179.368 -0.392 RESID 90 (A): CA 55.050 55.050 54.775 0.275 RESID 90 (A): CB 17.725 17.725 18.005 -0.280 RESID 90 (A): H 7.513 7.513 7.823 -0.310 RESID 91 (V): N 116.635 116.635 117.395 -0.760 RESID 91 (V): HA 3.637 3.637 3.872 -0.235 RESID 91 (V): C 178.632 178.632 177.665 0.967 RESID 91 (V): CA 65.971 65.971 65.619 0.352 RESID 91 (V): CB 31.623 31.623 31.343 0.280 RESID 91 (V): H 7.877 7.877 7.282 0.595 RESID 92 (S): N 115.439 115.439 115.568 -0.129 RESID 92 (S): HA 4.215 4.215 4.028 0.187 RESID 92 (S): C 175.961 175.961 176.543 -0.582 RESID 92 (S): CA 61.401 61.401 61.354 0.047 RESID 92 (S): CB 62.966 62.966 62.936 0.030 RESID 92 (S): H 7.912 7.912 7.571 0.341 RESID 93 (A): N 122.647 122.647 123.619 -0.972 RESID 93 (A): HA 3.786 3.786 4.181 -0.395 RESID 93 (A): C 179.293 179.293 179.718 -0.425 RESID 93 (A): CA 55.172 55.172 54.864 0.308 RESID 93 (A): CB 17.161 17.161 17.900 -0.739 RESID 93 (A): H 8.199 8.199 8.129 0.070 RESID 94 (Y): N 117.796 117.796 117.226 0.570 RESID 94 (Y): HA 4.283 4.283 4.273 0.010 RESID 94 (Y): C 179.954 179.954 178.173 1.781 RESID 94 (Y): CA 61.216 61.216 59.828 1.388 RESID 94 (Y): CB 37.716 37.716 37.350 0.366 RESID 94 (Y): H 8.065 8.065 7.513 0.552 RESID 95 (Q): N 120.057 120.057 117.237 2.820 RESID 95 (Q): HA 4.005 4.005 4.106 -0.101 RESID 95 (Q): C 177.680 177.680 177.704 -0.024 RESID 95 (Q): CA 58.471 58.471 58.097 0.374 RESID 95 (Q): CB 28.334 28.334 28.400 -0.066 RESID 95 (Q): H 8.513 8.513 7.515 0.998 RESID 96 (Q): N 115.323 115.323 116.536 -1.213 RESID 96 (Q): HA 4.321 4.321 4.223 0.098 RESID 96 (Q): C 175.538 175.538 177.052 -1.514 RESID 96 (Q): CA 55.379 55.379 56.838 -1.459 RESID 96 (Q): CB 28.915 28.915 29.757 -0.842 RESID 96 (Q): H 7.774 7.774 7.653 0.121 RESID 97 (G): N 104.173 104.173 107.588 -3.415 RESID 97 (G): C 175.168 175.168 173.579 1.589 RESID 97 (G): CA 45.491 45.491 44.434 1.057 RESID 97 (G): H 7.576 7.576 7.571 0.005 RESID 98 (A): N 123.484 123.484 121.494 1.990 RESID 98 (A): HA 4.266 4.266 4.493 -0.227 RESID 98 (A): C 176.067 176.067 176.605 -0.538 RESID 98 (A): CA 53.008 53.008 52.233 0.776 RESID 98 (A): CB 18.556 18.556 19.968 -1.412 RESID 98 (A): H 8.358 8.358 7.667 0.691 RESID 99 (F): N 123.551 123.551 120.867 2.684 RESID 99 (F): HA 4.259 4.259 4.673 -0.414 RESID 99 (F): C 175.432 175.432 175.263 0.169 RESID 99 (F): CA 60.274 60.274 59.810 0.464 RESID 99 (F): CB 40.375 40.375 41.399 -1.024 RESID 99 (F): H 9.477 9.477 8.358 1.119 RESID 100 (D): N 110.678 110.678 113.788 -3.110 RESID 100 (D): HA 4.547 4.547 5.013 -0.466 RESID 100 (D): C 173.053 173.053 173.979 -0.926 RESID 100 (D): CA 52.527 52.527 53.685 -1.158 RESID 100 (D): CB 44.789 44.789 43.427 1.362 RESID 100 (D): H 7.683 7.683 8.151 -0.468 RESID 101 (Y): N 122.174 122.174 121.580 0.594 RESID 101 (Y): HA 5.425 5.425 5.154 0.271 RESID 101 (Y): C 172.550 172.550 174.382 -1.832 RESID 101 (Y): CA 55.865 55.865 56.182 -0.317 RESID 101 (Y): CB 41.760 41.760 39.512 2.248 RESID 101 (Y): H 9.874 9.874 8.668 1.206 RESID 102 (L): N 129.337 129.337 130.849 -1.512 RESID 102 (L): HA 4.677 4.677 4.614 0.063 RESID 102 (L): CA 50.418 50.418 50.898 -0.480 RESID 102 (L): CB 45.066 45.066 42.632 2.434 RESID 102 (L): H 8.974 8.974 7.890 1.084 RESID 103 (P): HA 4.552 4.552 4.446 0.106 RESID 103 (P): C 176.067 176.067 175.430 0.637 RESID 103 (P): CA 61.951 61.951 62.211 -0.260 RESID 103 (P): CB 31.829 31.829 32.234 -0.405 RESID 104 (K): N 118.403 118.403 120.569 -2.166 RESID 104 (K): HA 4.459 4.459 4.916 -0.457 RESID 104 (K): CA 53.204 53.204 53.570 -0.366 RESID 104 (K): CB 34.500 34.500 32.168 2.332 RESID 104 (K): H 8.013 8.013 8.250 -0.237 RESID 105 (P): HA 4.258 4.258 4.558 -0.300 RESID 105 (P): C 174.930 174.930 176.040 -1.110 RESID 105 (P): CA 62.213 62.213 63.085 -0.872 RESID 105 (P): CB 34.151 34.151 31.828 2.323 RESID 106 (F): N 116.796 116.796 120.838 -4.042 RESID 106 (F): HA 5.169 5.169 4.749 0.420 RESID 106 (F): C 175.194 175.194 174.628 0.566 RESID 106 (F): CA 53.244 53.244 55.556 -2.312 RESID 106 (F): CB 40.477 40.477 40.892 -0.415 RESID 106 (F): H 7.399 7.399 7.714 -0.315 RESID 107 (D): N 122.212 122.212 122.503 -0.291 RESID 107 (D): HA 4.823 4.823 4.919 -0.096 RESID 107 (D): C 177.812 177.812 176.984 0.828 RESID 107 (D): CA 53.392 53.392 53.652 -0.260 RESID 107 (D): CB 42.455 42.455 41.831 0.624 RESID 107 (D): H 9.047 9.047 8.665 0.382 RESID 108 (I): N 127.963 127.963 122.027 5.936 RESID 108 (I): HA 3.949 3.949 4.028 -0.079 RESID 108 (I): C 176.226 176.226 177.103 -0.877 RESID 108 (I): CA 63.105 63.105 64.227 -1.122 RESID 108 (I): CB 37.665 37.665 37.387 0.278 RESID 108 (I): H 8.898 8.898 8.493 0.405 RESID 109 (D): N 119.804 119.804 121.255 -1.451 RESID 109 (D): HA 4.393 4.393 4.349 0.044 RESID 109 (D): C 179.848 179.848 178.760 1.088 RESID 109 (D): CA 57.483 57.483 57.910 -0.427 RESID 109 (D): CB 39.986 39.986 40.424 -0.438 RESID 109 (D): H 8.098 8.098 8.556 -0.458 RESID 110 (E): N 121.667 121.667 118.542 3.125 RESID 110 (E): HA 4.085 4.085 4.354 -0.269 RESID 110 (E): C 178.976 178.976 178.468 0.508 RESID 110 (E): CA 58.790 58.790 57.775 1.015 RESID 110 (E): CB 29.330 29.330 30.001 -0.671 RESID 110 (E): H 8.059 8.059 8.099 -0.040 RESID 111 (A): N 122.208 122.208 123.444 -1.236 RESID 111 (A): HA 3.758 3.758 4.193 -0.435 RESID 111 (A): C 178.605 178.605 179.606 -1.001 RESID 111 (A): CA 55.320 55.320 55.236 0.084 RESID 111 (A): CB 18.174 18.174 18.574 -0.400 RESID 111 (A): H 7.903 7.903 7.625 0.278 RESID 112 (V): N 116.429 116.429 118.230 -1.801 RESID 112 (V): HA 3.194 3.194 3.637 -0.443 RESID 112 (V): C 177.230 177.230 177.997 -0.767 RESID 112 (V): CA 67.154 67.154 67.322 -0.168 RESID 112 (V): CB 31.538 31.538 31.276 0.262 RESID 112 (V): H 8.032 8.032 8.691 -0.659 RESID 113 (A): N 120.198 120.198 120.277 -0.079 RESID 113 (A): HA 4.159 4.159 4.271 -0.112 RESID 113 (A): C 180.589 180.589 179.282 1.307 RESID 113 (A): CA 54.902 54.902 54.268 0.634 RESID 113 (A): CB 17.980 17.980 18.671 -0.691 RESID 113 (A): H 7.723 7.723 7.703 0.020 RESID 114 (L): N 120.742 120.742 120.522 0.220 RESID 114 (L): HA 4.102 4.102 4.230 -0.128 RESID 114 (L): C 178.605 178.605 178.370 0.235 RESID 114 (L): CA 58.181 58.181 57.285 0.896 RESID 114 (L): CB 42.032 42.032 42.247 -0.215 RESID 114 (L): H 7.928 7.928 7.378 0.550 RESID 115 (V): N 119.478 119.478 117.735 1.743 RESID 115 (V): HA 3.250 3.250 3.537 -0.287 RESID 115 (V): C 177.548 177.548 178.079 -0.531 RESID 115 (V): CA 67.168 67.168 67.024 0.144 RESID 115 (V): CB 30.760 30.760 31.475 -0.715 RESID 115 (V): H 7.846 7.846 8.521 -0.675 RESID 116 (E): N 117.570 117.570 116.855 0.715 RESID 116 (E): HA 3.809 3.809 4.134 -0.325 RESID 116 (E): C 179.557 179.557 178.266 1.291 RESID 116 (E): CA 59.974 59.974 58.298 1.676 RESID 116 (E): CB 29.084 29.084 28.770 0.314 RESID 116 (E): H 8.462 8.462 7.889 0.573 RESID 117 (R): N 120.263 120.263 120.348 -0.085 RESID 117 (R): HA 4.109 4.109 4.063 0.046 RESID 117 (R): C 178.500 178.500 178.135 0.365 RESID 117 (R): CA 59.411 59.411 59.492 -0.081 RESID 117 (R): CB 30.414 30.414 30.209 0.204 RESID 117 (R): H 8.090 8.090 7.723 0.367 RESID 118 (A): N 122.157 122.157 119.319 2.838 RESID 118 (A): HA 3.467 3.467 4.224 -0.757 RESID 118 (A): C 178.632 178.632 179.068 -0.436 RESID 118 (A): CA 54.739 54.739 54.143 0.596 RESID 118 (A): CB 18.280 18.280 18.631 -0.351 RESID 118 (A): H 8.005 8.005 7.323 0.682 RESID 119 (I): N 115.429 115.429 118.215 -2.786 RESID 119 (I): HA 3.706 3.706 3.830 -0.124 RESID 119 (I): C 177.442 177.442 177.618 -0.176 RESID 119 (I): CA 63.910 63.910 64.393 -0.483 RESID 119 (I): CB 37.939 37.939 37.574 0.365 RESID 119 (I): H 7.788 7.788 7.463 0.325 RESID 120 (S): N 114.902 114.902 113.085 1.817 RESID 120 (S): HA 4.285 4.285 4.285 -0.000 RESID 120 (S): C 175.142 175.142 176.458 -1.316 RESID 120 (S): CA 59.871 59.871 60.347 -0.476 RESID 120 (S): CB 63.522 63.522 63.359 0.163 RESID 120 (S): H 7.881 7.881 8.343 -0.462 RESID 121 (H): N 119.927 119.927 121.590 -1.663 RESID 121 (H): HA 4.439 4.439 4.359 0.080 RESID 121 (H): C 174.957 174.957 176.030 -1.073 RESID 121 (H): CA 57.362 57.362 58.233 -0.872 RESID 121 (H): CB 29.496 29.496 29.996 -0.500 RESID 121 (H): H 7.960 7.960 7.777 0.183 RESID 122 (Y): N 118.745 118.745 117.333 1.412 RESID 122 (Y): HA 4.455 4.455 4.562 -0.107 RESID 122 (Y): C 175.353 175.353 174.932 0.421 RESID 122 (Y): CA 58.528 58.528 57.399 1.129 RESID 122 (Y): CB 38.726 38.726 36.758 1.968 RESID 122 (Y): H 7.776 7.776 7.404 0.372 RESID 123 (Q): N 121.424 121.424 119.134 2.290 RESID 123 (Q): HA 4.294 4.294 4.146 0.148 RESID 123 (Q): C 174.560 174.560 176.314 -1.754 RESID 123 (Q): CA 55.658 55.658 56.213 -0.555 RESID 123 (Q): CB 29.877 29.877 29.524 0.353 RESID 123 (Q): H 7.904 7.904 7.359 0.545 N HA C CA CB H RESID 3 (R): 1.240 0.323 0.868 -0.469 1.497 -0.198 RESID 4 (G): -0.048 ----- -1.373 1.066 ----- -0.011 RESID 5 (I): 1.895 0.749 0.927 -1.501 1.060 1.322 RESID 6 (V): 2.196 0.484 -0.460 -1.910 1.627 1.050 RESID 7 (W): -1.552 0.849 -0.474 -1.106 2.448 0.464 RESID 8 (V): -2.196 0.691 -0.258 -1.113 2.148 0.060 RESID 9 (V): -1.439 0.782 -1.069 -2.761 1.138 1.125 RESID 10 (D): -0.614 -0.482 0.558 1.917 0.045 -0.274 RESID 11 (D): 3.481 -0.300 0.322 1.721 -1.005 0.620 RESID 12 (D): 3.314 0.068 1.225 -1.619 -2.242 2.688 RESID 13 (S): 3.761 -0.592 0.059 1.216 -0.823 0.266 RESID 14 (S): 1.181 -0.068 0.140 0.146 -0.556 0.530 RESID 15 (I): 3.922 -0.060 -0.016 -1.349 -1.028 -0.402 RESID 16 (R): -3.782 -0.403 -1.037 1.983 0.482 -0.215 RESID 17 (W): -5.142 0.105 0.717 -0.989 0.071 -0.581 RESID 18 (V): 0.438 0.963 1.384 0.758 1.384 0.568 RESID 19 (L): -1.230 0.237 -0.940 0.189 0.229 0.751 RESID 20 (E): 0.183 0.174 -0.413 0.619 -0.523 -0.117 RESID 21 (R): -1.108 -0.037 1.896 -0.074 0.478 -0.673 RESID 22 (A): 0.379 -0.071 0.894 0.571 0.324 0.377 RESID 23 (L): -1.825 0.109 -0.393 -0.131 -1.563 0.143 RESID 24 (A): 2.294 0.636 3.515 0.196 -0.479 0.087 RESID 25 (G): 1.074 ----- -1.136 0.936 ----- 0.217 RESID 26 (A): -0.377 0.077 ----- -0.348 -0.361 -0.625 RESID 27 (G): -0.434 ----- -0.503 0.203 ----- -0.117 RESID 28 (L): -1.453 0.447 -1.354 -1.209 0.566 0.120 RESID 29 (T): -0.255 0.106 -0.519 -1.048 0.133 0.221 RESID 30 (C): 0.974 1.216 -0.104 -0.879 1.144 0.398 RESID 31 (T): 0.415 -0.113 -0.403 0.169 -0.492 0.060 RESID 32 (T): -0.107 0.841 -0.218 -1.075 -0.294 0.365 RESID 33 (F): -0.039 0.068 0.345 -2.579 3.110 0.502 RESID 34 (E): 4.320 -0.125 0.657 -0.036 0.319 0.751 RESID 35 (N): -8.101 -0.136 -1.046 0.364 -0.300 -0.527 RESID 36 (G): -3.569 ----- -0.987 0.182 ----- 0.686 RESID 37 (N): 1.929 0.078 1.147 0.597 -0.470 -0.037 RESID 38 (E): -0.253 0.197 0.579 -0.460 1.272 0.416 RESID 39 (V): -0.612 -0.097 -0.778 -0.055 0.220 -0.284 RESID 40 (L): -2.716 0.091 1.478 -0.066 0.661 -0.177 RESID 41 (A): 0.027 0.264 1.186 -0.270 -0.011 -0.044 RESID 42 (A): 1.883 0.010 0.551 0.866 1.403 0.511 RESID 43 (L): -2.262 0.694 -2.478 -2.655 0.984 -0.151 RESID 44 (A): 0.024 0.243 -0.369 -0.340 0.136 -0.785 RESID 45 (S): -4.522 0.398 -1.890 -1.887 1.392 -0.078 RESID 46 (K): 5.592 0.019 -1.325 0.054 0.634 -0.605 RESID 47 (T): -2.523 -0.225 ----- -0.278 0.902 -0.478 RESID 48 (P): ----- -0.244 -2.552 -1.398 -1.710 ----- RESID 49 (D): -4.020 -0.145 0.134 1.754 0.092 0.401 RESID 50 (V): -2.887 -0.093 -1.618 -1.062 -0.079 -0.041 RESID 51 (L): 2.021 -0.077 -1.090 -0.626 0.231 -0.287 RESID 52 (L): 3.889 -0.056 -2.215 0.726 2.333 1.155 RESID 53 (S): -1.207 0.794 0.103 -1.481 1.014 1.238 RESID 54 (D): 10.581 0.408 0.307 0.506 -0.014 -0.148 RESID 55 (I): 0.821 -0.412 2.333 5.434 1.837 -0.628 RESID 56 (R): -5.474 -0.061 -1.515 0.789 -2.173 1.386 RESID 57 (M): 9.419 -0.284 ----- 0.015 3.030 -0.381 RESID 58 (P): ----- -0.057 -0.097 -0.753 -0.312 ----- RESID 59 (G): 4.628 ----- -0.613 0.124 ----- 0.020 RESID 60 (M): 5.865 -0.236 -0.721 0.229 0.446 -0.512 RESID 61 (D): 11.110 0.172 1.927 -0.148 0.782 0.626 RESID 62 (G): -0.168 ----- -0.025 1.646 ----- 1.869 RESID 63 (L): -1.512 0.247 0.728 -0.433 -1.534 -0.064 RESID 64 (A): 5.409 0.032 2.397 0.085 0.165 0.439 RESID 65 (L): 2.042 -0.167 -1.321 1.023 -0.634 1.194 RESID 66 (L): 0.015 -0.141 -1.102 1.340 -0.066 0.183 RESID 67 (K): -1.185 0.034 0.853 1.050 0.265 -0.658 RESID 68 (Q): -1.967 -0.010 1.102 -0.169 -0.374 0.173 RESID 69 (I): 4.744 0.302 -0.326 1.407 0.264 1.457 RESID 70 (K): -2.243 -0.037 -0.246 -1.407 -0.298 1.008 RESID 71 (Q): -0.518 -0.184 -0.725 1.450 -0.211 -0.455 RESID 72 (R): -3.273 -0.126 -0.555 -0.143 1.225 -0.914 RESID 73 (H): 5.483 0.028 ----- -0.034 1.622 1.249 RESID 74 (P): ----- 0.093 1.574 1.140 0.154 ----- RESID 75 (M): -2.100 0.103 0.527 -0.930 -0.999 0.686 RESID 76 (L): 3.270 -0.321 ----- 1.936 -1.025 -0.092 RESID 77 (P): ----- -0.065 -0.275 0.008 0.222 ----- RESID 78 (V): 1.115 0.804 1.052 -0.782 -1.241 0.255 RESID 79 (I): 6.727 -0.128 -0.923 0.004 -0.800 1.499 RESID 80 (I): 2.147 0.874 -1.343 -3.403 0.270 -0.252 RESID 81 (M): -4.120 0.791 -0.094 -1.887 1.865 0.875 RESID 82 (T): -10.574 0.620 0.287 -1.111 -2.264 -0.987 RESID 83 (A): 6.001 -0.168 -0.430 0.841 -0.674 0.208 RESID 84 (H): 6.390 0.178 -1.492 -0.660 -0.061 -0.001 RESID 85 (S): -0.889 0.322 -0.089 -1.472 -0.330 -0.384 RESID 86 (D): 3.753 -0.031 0.556 -0.124 0.284 0.415 RESID 87 (L): -1.526 -0.082 0.417 0.690 -0.555 0.341 RESID 88 (D): -1.887 0.102 1.002 -0.668 -0.304 -0.454 RESID 89 (A): 1.870 -0.077 -0.561 0.681 0.456 0.503 RESID 90 (A): -1.129 -0.427 -0.392 0.275 -0.280 -0.310 RESID 91 (V): -0.760 -0.235 0.967 0.352 0.280 0.595 RESID 92 (S): -0.129 0.187 -0.582 0.047 0.030 0.341 RESID 93 (A): -0.972 -0.395 -0.425 0.308 -0.739 0.070 RESID 94 (Y): 0.570 0.010 1.781 1.388 0.366 0.552 RESID 95 (Q): 2.820 -0.101 -0.024 0.374 -0.066 0.998 RESID 96 (Q): -1.213 0.098 -1.514 -1.459 -0.842 0.121 RESID 97 (G): -3.415 ----- 1.589 1.057 ----- 0.005 RESID 98 (A): 1.990 -0.227 -0.538 0.776 -1.412 0.691 RESID 99 (F): 2.684 -0.414 0.169 0.464 -1.024 1.119 RESID 100 (D): -3.110 -0.466 -0.926 -1.158 1.362 -0.468 RESID 101 (Y): 0.594 0.271 -1.832 -0.317 2.248 1.206 RESID 102 (L): -1.512 0.063 ----- -0.480 2.434 1.084 RESID 103 (P): ----- 0.106 0.637 -0.260 -0.405 ----- RESID 104 (K): -2.166 -0.457 ----- -0.366 2.332 -0.237 RESID 105 (P): ----- -0.300 -1.110 -0.872 2.323 ----- RESID 106 (F): -4.042 0.420 0.566 -2.312 -0.415 -0.315 RESID 107 (D): -0.291 -0.096 0.828 -0.260 0.624 0.382 RESID 108 (I): 5.936 -0.079 -0.877 -1.122 0.278 0.405 RESID 109 (D): -1.451 0.044 1.088 -0.427 -0.438 -0.458 RESID 110 (E): 3.125 -0.269 0.508 1.015 -0.671 -0.040 RESID 111 (A): -1.236 -0.435 -1.001 0.084 -0.400 0.278 RESID 112 (V): -1.801 -0.443 -0.767 -0.168 0.262 -0.659 RESID 113 (A): -0.079 -0.112 1.307 0.634 -0.691 0.020 RESID 114 (L): 0.220 -0.128 0.235 0.896 -0.215 0.550 RESID 115 (V): 1.743 -0.287 -0.531 0.144 -0.715 -0.675 RESID 116 (E): 0.715 -0.325 1.291 1.676 0.314 0.573 RESID 117 (R): -0.085 0.046 0.365 -0.081 0.204 0.367 RESID 118 (A): 2.838 -0.757 -0.436 0.596 -0.351 0.682 RESID 119 (I): -2.786 -0.124 -0.176 -0.483 0.365 0.325 RESID 120 (S): 1.817 -0.000 -1.316 -0.476 0.163 -0.462 RESID 121 (H): -1.663 0.080 -1.073 -0.872 -0.500 0.183 RESID 122 (Y): 1.412 -0.107 0.421 1.129 1.968 0.372 RESID 123 (Q): 2.290 0.148 -1.754 -0.555 0.353 0.545 DATA CS_STAT_INFO N RMS: 3.389 ppm Count: 115 Average Difference: -0.409 +/- 3.379 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 129 Average Difference: -0.064 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 115 Average Difference: 0.082 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 122 Average Difference: 0.065 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 115 Average Difference: -0.197 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 115 Average Difference: -0.232 +/- 0.633 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.546 -0.093 RESID 2 (Q): C 174.930 174.930 175.174 -0.244 RESID 2 (Q): CA 55.627 55.627 54.742 0.885 RESID 2 (Q): CB 29.312 29.312 30.670 -1.358 RESID 3 (R): N 121.349 121.349 117.851 3.498 RESID 3 (R): HA 4.390 4.390 4.037 0.353 RESID 3 (R): C 175.723 175.723 174.333 1.390 RESID 3 (R): CA 56.041 56.041 56.953 -0.912 RESID 3 (R): CB 31.395 31.395 30.348 1.047 RESID 3 (R): H 8.451 8.451 8.651 -0.200 RESID 4 (G): N 107.889 107.889 108.376 -0.487 RESID 4 (G): C 171.122 171.122 172.288 -1.166 RESID 4 (G): CA 45.333 45.333 44.430 0.903 RESID 4 (G): H 8.037 8.037 8.217 -0.180 RESID 5 (I): N 122.674 122.674 120.604 2.070 RESID 5 (I): HA 4.731 4.731 4.052 0.679 RESID 5 (I): C 175.459 175.459 174.844 0.615 RESID 5 (I): CA 60.614 60.614 62.117 -1.503 RESID 5 (I): CB 39.535 39.535 38.523 1.012 RESID 5 (I): H 9.605 9.605 8.350 1.255 RESID 6 (V): N 127.532 127.532 125.084 2.448 RESID 6 (V): HA 4.892 4.892 4.398 0.494 RESID 6 (V): C 174.110 174.110 174.648 -0.538 RESID 6 (V): CA 59.255 59.255 61.480 -2.225 RESID 6 (V): CB 34.530 34.530 33.067 1.463 RESID 6 (V): H 9.135 9.135 8.102 1.033 RESID 7 (W): N 127.409 127.409 128.539 -1.130 RESID 7 (W): HA 6.447 6.447 5.407 1.040 RESID 7 (W): C 175.089 175.089 175.553 -0.464 RESID 7 (W): CA 52.797 52.797 54.266 -1.469 RESID 7 (W): CB 33.255 33.255 30.122 3.133 RESID 7 (W): H 8.544 8.544 8.467 0.077 RESID 8 (V): N 122.270 122.270 124.035 -1.765 RESID 8 (V): HA 5.135 5.135 4.453 0.682 RESID 8 (V): C 173.820 173.820 174.168 -0.348 RESID 8 (V): CA 60.457 60.457 61.686 -1.229 RESID 8 (V): CB 35.893 35.893 33.942 1.951 RESID 8 (V): H 8.643 8.643 8.675 -0.032 RESID 9 (V): N 126.806 126.806 128.413 -1.607 RESID 9 (V): HA 5.192 5.192 4.286 0.906 RESID 9 (V): C 172.550 172.550 174.032 -1.482 RESID 9 (V): CA 58.384 58.384 61.819 -3.435 RESID 9 (V): CB 34.135 34.135 31.978 2.157 RESID 9 (V): H 9.113 9.113 8.599 0.514 RESID 10 (D): N 125.011 125.011 124.581 0.430 RESID 10 (D): HA 4.554 4.554 4.804 -0.250 RESID 10 (D): C 174.877 174.877 174.138 0.739 RESID 10 (D): CA 55.066 55.066 52.943 2.123 RESID 10 (D): CB 44.131 44.131 43.393 0.738 RESID 10 (D): H 7.881 7.881 8.146 -0.265 RESID 11 (D): N 124.048 124.048 120.289 3.759 RESID 11 (D): HA 4.613 4.613 4.763 -0.150 RESID 11 (D): C 175.089 175.089 174.742 0.347 RESID 11 (D): CA 55.346 55.346 53.593 1.753 RESID 11 (D): CB 39.583 39.583 39.991 -0.408 RESID 11 (D): H 9.166 9.166 8.475 0.691 RESID 12 (D): N 125.165 125.165 121.549 3.616 RESID 12 (D): HA 4.757 4.757 4.721 0.036 RESID 12 (D): C 176.993 176.993 176.179 0.814 RESID 12 (D): CA 53.112 53.112 54.254 -1.142 RESID 12 (D): CB 41.072 41.072 43.784 -2.712 RESID 12 (D): H 10.290 10.290 7.602 2.688 RESID 13 (S): N 123.818 123.818 119.268 4.550 RESID 13 (S): HA 3.719 3.719 4.300 -0.581 RESID 13 (S): C 176.146 176.146 176.143 0.003 RESID 13 (S): CA 61.341 61.341 60.517 0.824 RESID 13 (S): CB 62.638 62.638 63.361 -0.723 RESID 13 (S): H 8.993 8.993 8.706 0.287 RESID 14 (S): N 118.714 118.714 118.810 -0.096 RESID 14 (S): HA 4.322 4.322 4.403 -0.081 RESID 14 (S): C 176.411 176.411 175.710 0.701 RESID 14 (S): CA 61.717 61.717 61.550 0.167 RESID 14 (S): CB 62.554 62.554 62.980 -0.426 RESID 14 (S): H 8.499 8.499 8.647 -0.148 RESID 15 (I): N 122.822 122.822 118.838 3.984 RESID 15 (I): HA 3.972 3.972 3.936 0.036 RESID 15 (I): C 177.786 177.786 177.634 0.152 RESID 15 (I): CA 60.784 60.784 62.384 -1.600 RESID 15 (I): CB 36.016 36.016 37.002 -0.986 RESID 15 (I): H 7.011 7.011 7.469 -0.458 RESID 16 (R): N 116.580 116.580 120.596 -4.016 RESID 16 (R): HA 3.711 3.711 4.160 -0.449 RESID 16 (R): C 177.336 177.336 178.348 -1.012 RESID 16 (R): CA 61.632 61.632 59.435 2.197 RESID 16 (R): CB 30.520 30.520 30.140 0.380 RESID 16 (R): H 7.370 7.370 7.559 -0.189 RESID 17 (W): N 116.893 116.893 121.958 -5.065 RESID 17 (W): HA 4.481 4.481 4.359 0.122 RESID 17 (W): C 178.394 178.394 178.154 0.240 RESID 17 (W): CA 60.482 60.482 61.516 -1.034 RESID 17 (W): CB 29.372 29.372 29.127 0.245 RESID 17 (W): H 8.020 8.020 8.598 -0.578 RESID 18 (V): N 116.799 116.799 116.225 0.574 RESID 18 (V): HA 3.662 3.662 2.649 1.013 RESID 18 (V): C 179.161 179.161 177.576 1.585 RESID 18 (V): CA 65.858 65.858 65.628 0.230 RESID 18 (V): CB 31.792 31.792 30.954 0.838 RESID 18 (V): H 8.085 8.085 7.441 0.644 RESID 19 (L): N 119.595 119.595 120.208 -0.613 RESID 19 (L): HA 4.083 4.083 3.756 0.327 RESID 19 (L): C 177.759 177.759 178.861 -1.102 RESID 19 (L): CA 57.971 57.971 58.026 -0.055 RESID 19 (L): CB 41.863 41.863 41.383 0.480 RESID 19 (L): H 8.035 8.035 7.273 0.762 RESID 20 (E): N 120.318 120.318 118.845 1.473 RESID 20 (E): HA 4.007 4.007 3.782 0.225 RESID 20 (E): C 178.500 178.500 179.148 -0.648 RESID 20 (E): CA 60.567 60.567 59.620 0.947 RESID 20 (E): CB 29.073 29.073 29.454 -0.381 RESID 20 (E): H 8.417 8.417 7.988 0.429 RESID 21 (R): N 115.981 115.981 117.429 -1.448 RESID 21 (R): HA 3.898 3.898 3.931 -0.033 RESID 21 (R): C 179.769 179.769 178.041 1.728 RESID 21 (R): CA 58.491 58.491 58.692 -0.201 RESID 21 (R): CB 29.966 29.966 29.779 0.187 RESID 21 (R): H 7.579 7.579 7.682 -0.103 RESID 22 (A): N 122.267 122.267 121.946 0.321 RESID 22 (A): HA 4.110 4.110 4.135 -0.025 RESID 22 (A): C 180.456 180.456 179.413 1.043 RESID 22 (A): CA 54.643 54.643 54.562 0.081 RESID 22 (A): CB 19.225 19.225 19.041 0.183 RESID 22 (A): H 7.933 7.933 7.617 0.316 RESID 23 (L): N 118.139 118.139 119.703 -1.564 RESID 23 (L): HA 4.005 4.005 3.867 0.138 RESID 23 (L): C 178.843 178.843 179.413 -0.570 RESID 23 (L): CA 57.765 57.765 57.859 -0.094 RESID 23 (L): CB 39.919 39.919 41.395 -1.476 RESID 23 (L): H 8.855 8.855 8.538 0.317 RESID 24 (A): N 122.164 122.164 119.807 2.357 RESID 24 (A): HA 4.665 4.665 4.047 0.618 RESID 24 (A): C 183.206 183.206 179.487 3.719 RESID 24 (A): CA 54.812 54.812 54.485 0.327 RESID 24 (A): CB 17.820 17.820 18.337 -0.517 RESID 24 (A): H 8.238 8.238 7.980 0.258 RESID 25 (G): N 106.903 106.903 105.287 1.616 RESID 25 (G): C 174.375 174.375 175.177 -0.802 RESID 25 (G): CA 46.550 46.550 45.614 0.936 RESID 25 (G): H 7.907 7.907 7.768 0.139 RESID 26 (A): N 121.832 121.832 121.920 -0.088 RESID 26 (A): HA 4.505 4.505 4.559 -0.054 RESID 26 (A): CA 51.585 51.585 51.666 -0.081 RESID 26 (A): CB 18.799 18.799 19.288 -0.489 RESID 26 (A): H 7.316 7.316 7.869 -0.553 RESID 27 (G): N 106.146 106.146 106.995 -0.849 RESID 27 (G): C 174.057 174.057 174.452 -0.395 RESID 27 (G): CA 45.333 45.333 45.240 0.093 RESID 27 (G): H 7.868 7.868 7.955 -0.087 RESID 28 (L): N 120.273 120.273 121.786 -1.513 RESID 28 (L): HA 4.575 4.575 4.192 0.383 RESID 28 (L): C 175.988 175.988 176.801 -0.813 RESID 28 (L): CA 53.881 53.881 54.800 -0.919 RESID 28 (L): CB 42.540 42.540 41.919 0.621 RESID 28 (L): H 7.659 7.659 7.570 0.089 RESID 29 (T): N 118.173 118.173 117.881 0.292 RESID 29 (T): HA 4.346 4.346 4.254 0.092 RESID 29 (T): C 173.344 173.344 173.687 -0.343 RESID 29 (T): CA 62.598 62.598 63.520 -0.922 RESID 29 (T): CB 69.423 69.423 69.211 0.212 RESID 29 (T): H 8.562 8.562 8.141 0.421 RESID 30 (C): N 128.450 128.450 127.321 1.129 RESID 30 (C): HA 6.012 6.012 4.774 1.238 RESID 30 (C): C 173.978 173.978 173.906 0.072 RESID 30 (C): CA 56.424 56.424 57.265 -0.841 RESID 30 (C): CB 29.615 29.615 28.852 0.763 RESID 30 (C): H 9.035 9.035 8.594 0.441 RESID 31 (T): N 126.377 126.377 125.287 1.090 RESID 31 (T): HA 4.442 4.442 4.600 -0.158 RESID 31 (T): C 172.683 172.683 172.574 0.109 RESID 31 (T): CA 61.956 61.956 61.822 0.134 RESID 31 (T): CB 70.624 70.624 71.873 -1.249 RESID 31 (T): H 8.510 8.510 8.630 -0.120 RESID 32 (T): N 115.988 115.988 113.988 2.000 RESID 32 (T): HA 5.454 5.454 4.776 0.678 RESID 32 (T): C 172.259 172.259 172.035 0.224 RESID 32 (T): CA 59.101 59.101 60.051 -0.950 RESID 32 (T): CB 71.173 71.173 71.502 -0.329 RESID 32 (T): H 8.301 8.301 7.856 0.445 RESID 33 (F): N 117.690 117.690 117.793 -0.103 RESID 33 (F): HA 4.723 4.723 4.648 0.075 RESID 33 (F): C 174.507 174.507 175.186 -0.679 RESID 33 (F): CA 56.504 56.504 58.931 -2.426 RESID 33 (F): CB 43.589 43.589 40.531 3.058 RESID 33 (F): H 8.834 8.834 8.562 0.272 RESID 34 (E): N 118.296 118.296 115.592 2.704 RESID 34 (E): HA 4.451 4.451 4.564 -0.113 RESID 34 (E): C 174.957 174.957 174.217 0.740 RESID 34 (E): CA 56.661 56.661 57.126 -0.465 RESID 34 (E): CB 31.792 31.792 31.442 0.350 RESID 34 (E): H 9.096 9.096 8.646 0.450 RESID 35 (N): N 108.486 108.486 116.377 -7.891 RESID 35 (N): HA 4.960 4.960 5.088 -0.128 RESID 35 (N): C 175.353 175.353 176.713 -1.360 RESID 35 (N): CA 52.364 52.364 52.173 0.191 RESID 35 (N): CB 40.932 40.932 41.010 -0.078 RESID 35 (N): H 7.286 7.286 7.766 -0.480 RESID 36 (G): N 105.329 105.329 109.484 -4.155 RESID 36 (G): C 174.586 174.586 176.017 -1.431 RESID 36 (G): CA 47.533 47.533 47.555 -0.022 RESID 36 (G): H 9.369 9.369 9.029 0.340 RESID 37 (N): N 120.396 120.396 119.419 0.977 RESID 37 (N): HA 4.362 4.362 4.371 -0.009 RESID 37 (N): C 178.791 178.791 177.811 0.980 RESID 37 (N): CA 56.843 56.843 56.100 0.743 RESID 37 (N): CB 37.716 37.716 38.283 -0.567 RESID 37 (N): H 8.440 8.440 8.422 0.018 RESID 38 (E): N 119.334 119.334 119.697 -0.363 RESID 38 (E): HA 4.058 4.058 3.843 0.215 RESID 38 (E): C 179.372 179.372 178.856 0.516 RESID 38 (E): CA 58.790 58.790 59.146 -0.356 RESID 38 (E): CB 30.692 30.692 29.213 1.479 RESID 38 (E): H 8.063 8.063 7.628 0.435 RESID 39 (V): N 119.047 119.047 119.552 -0.505 RESID 39 (V): HA 2.599 2.599 2.959 -0.360 RESID 39 (V): C 176.807 176.807 177.761 -0.954 RESID 39 (V): CA 65.222 65.222 65.452 -0.230 RESID 39 (V): CB 31.078 31.078 30.887 0.191 RESID 39 (V): H 6.844 6.844 7.040 -0.196 RESID 40 (L): N 118.385 118.385 121.550 -3.165 RESID 40 (L): HA 3.929 3.929 3.938 -0.009 RESID 40 (L): C 179.584 179.584 178.209 1.375 RESID 40 (L): CA 57.943 57.943 58.256 -0.313 RESID 40 (L): CB 40.932 40.932 40.220 0.712 RESID 40 (L): H 7.715 7.715 8.138 -0.423 RESID 41 (A): N 120.091 120.091 120.194 -0.103 RESID 41 (A): HA 4.158 4.158 3.827 0.331 RESID 41 (A): C 180.562 180.562 178.366 2.196 RESID 41 (A): CA 54.717 54.717 54.542 0.175 RESID 41 (A): CB 17.853 17.853 18.052 -0.199 RESID 41 (A): H 7.671 7.671 7.671 -0.000 RESID 42 (A): N 122.650 122.650 119.114 3.536 RESID 42 (A): HA 4.221 4.221 4.218 0.003 RESID 42 (A): C 180.166 180.166 179.780 0.386 RESID 42 (A): CA 54.974 54.974 54.171 0.803 RESID 42 (A): CB 19.488 19.488 18.362 1.126 RESID 42 (A): H 7.573 7.573 7.011 0.562 RESID 43 (L): N 119.321 119.321 120.792 -1.471 RESID 43 (L): HA 5.260 5.260 4.654 0.606 RESID 43 (L): C 177.389 177.389 179.597 -2.208 RESID 43 (L): CA 55.446 55.446 57.647 -2.201 RESID 43 (L): CB 42.879 42.879 42.204 0.675 RESID 43 (L): H 8.289 8.289 8.402 -0.113 RESID 44 (A): N 118.995 118.995 119.514 -0.519 RESID 44 (A): HA 4.232 4.232 4.019 0.213 RESID 44 (A): C 178.738 178.738 179.049 -0.311 RESID 44 (A): CA 54.353 54.353 54.712 -0.359 RESID 44 (A): CB 18.674 18.674 18.774 -0.100 RESID 44 (A): H 7.307 7.307 8.170 -0.863 RESID 45 (S): N 108.530 108.530 111.243 -2.713 RESID 45 (S): HA 4.761 4.761 4.496 0.265 RESID 45 (S): C 173.344 173.344 175.095 -1.751 RESID 45 (S): CA 58.682 58.682 60.479 -1.797 RESID 45 (S): CB 65.446 65.446 64.118 1.328 RESID 45 (S): H 7.772 7.772 7.505 0.268 RESID 46 (K): N 122.965 122.965 119.447 3.518 RESID 46 (K): HA 4.608 4.608 4.598 0.010 RESID 46 (K): C 172.815 172.815 174.095 -1.280 RESID 46 (K): CA 55.601 55.601 55.651 -0.050 RESID 46 (K): CB 36.399 36.399 35.618 0.781 RESID 46 (K): H 8.096 8.096 8.386 -0.290 RESID 47 (T): N 111.524 111.524 117.470 -5.946 RESID 47 (T): HA 4.307 4.307 4.572 -0.265 RESID 47 (T): CA 57.896 57.896 58.681 -0.784 RESID 47 (T): CB 70.570 70.570 68.961 1.609 RESID 47 (T): H 7.708 7.708 8.263 -0.555 RESID 48 (P): HA 3.944 3.944 4.012 -0.068 RESID 48 (P): C 173.079 173.079 175.831 -2.752 RESID 48 (P): CA 60.922 60.922 62.187 -1.265 RESID 48 (P): CB 30.353 30.353 32.091 -1.738 RESID 49 (D): N 115.001 115.001 118.587 -3.586 RESID 49 (D): HA 4.460 4.460 4.639 -0.179 RESID 49 (D): C 175.591 175.591 176.252 -0.661 RESID 49 (D): CA 56.504 56.504 56.072 0.432 RESID 49 (D): CB 42.625 42.625 42.446 0.179 RESID 49 (D): H 8.535 8.535 8.238 0.297 RESID 50 (V): N 111.832 111.832 117.363 -5.531 RESID 50 (V): HA 4.316 4.316 4.412 -0.096 RESID 50 (V): C 171.572 171.572 173.895 -2.323 RESID 50 (V): CA 60.398 60.398 61.503 -1.105 RESID 50 (V): CB 34.650 34.650 35.017 -0.366 RESID 50 (V): H 7.194 7.194 7.499 -0.305 RESID 51 (L): N 127.785 127.785 127.454 0.331 RESID 51 (L): HA 5.376 5.376 5.192 0.184 RESID 51 (L): C 173.264 173.264 175.544 -2.280 RESID 51 (L): CA 53.137 53.137 53.425 -0.288 RESID 51 (L): CB 46.680 46.680 45.717 0.963 RESID 51 (L): H 8.049 8.049 8.552 -0.503 RESID 52 (L): N 128.943 128.943 127.773 1.170 RESID 52 (L): HA 5.312 5.312 4.897 0.415 RESID 52 (L): C 174.692 174.692 176.819 -2.127 RESID 52 (L): CA 54.313 54.313 53.969 0.344 RESID 52 (L): CB 43.961 43.961 40.388 3.574 RESID 52 (L): H 9.278 9.278 8.321 0.957 RESID 53 (S): N 116.717 116.717 117.586 -0.869 RESID 53 (S): HA 5.395 5.395 4.394 1.001 RESID 53 (S): C 173.608 173.608 173.725 -0.117 RESID 53 (S): CA 56.226 56.226 58.611 -2.385 RESID 53 (S): CB 65.753 65.753 64.356 1.397 RESID 53 (S): H 9.256 9.256 7.744 1.512 RESID 54 (D): N 127.909 127.909 119.373 8.536 RESID 54 (D): HA 5.622 5.622 5.600 0.022 RESID 54 (D): C 175.723 175.723 175.881 -0.158 RESID 54 (D): CA 53.268 53.268 52.768 0.500 RESID 54 (D): CB 44.386 44.386 45.252 -0.866 RESID 54 (D): H 8.219 8.219 8.461 -0.242 RESID 55 (I): N 117.015 117.015 114.781 2.234 RESID 55 (I): HA 4.116 4.116 4.521 -0.405 RESID 55 (I): C 176.913 176.913 175.535 1.378 RESID 55 (I): CA 65.290 65.290 60.572 4.718 RESID 55 (I): CB 38.487 38.487 38.120 0.367 RESID 55 (I): H 7.812 7.812 8.479 -0.667 RESID 56 (R): N 117.365 117.365 121.247 -3.882 RESID 56 (R): HA 4.379 4.379 4.454 -0.075 RESID 56 (R): C 172.788 172.788 174.630 -1.842 RESID 56 (R): CA 57.034 57.034 55.552 1.482 RESID 56 (R): CB 27.600 27.600 30.618 -3.018 RESID 56 (R): H 8.991 8.991 8.005 0.986 RESID 57 (M): N 129.539 129.539 119.351 10.188 RESID 57 (M): HA 4.767 4.767 4.853 -0.085 RESID 57 (M): CA 53.641 53.641 53.003 0.638 RESID 57 (M): CB 36.484 36.484 33.591 2.893 RESID 57 (M): H 7.501 7.501 7.974 -0.473 RESID 58 (P): HA 4.379 4.379 4.426 -0.047 RESID 58 (P): C 177.495 177.495 177.306 0.189 RESID 58 (P): CA 63.104 63.104 63.763 -0.659 RESID 58 (P): CB 31.922 31.922 32.147 -0.225 RESID 59 (G): N 112.312 112.312 108.622 3.690 RESID 59 (G): C 173.793 173.793 174.794 -1.001 RESID 59 (G): CA 46.430 46.430 47.187 -0.757 RESID 59 (G): H 8.656 8.656 8.050 0.606 RESID 60 (M): N 124.343 124.343 116.988 7.355 RESID 60 (M): HA 4.344 4.344 4.636 -0.292 RESID 60 (M): C 174.190 174.190 174.950 -0.760 RESID 60 (M): CA 55.871 55.871 55.333 0.538 RESID 60 (M): CB 34.955 34.955 34.224 0.731 RESID 60 (M): H 7.778 7.778 8.005 -0.227 RESID 61 (D): N 124.993 124.993 116.492 8.501 RESID 61 (D): HA 4.870 4.870 4.683 0.187 RESID 61 (D): C 176.966 176.966 176.140 0.826 RESID 61 (D): CA 53.490 53.490 53.429 0.061 RESID 61 (D): CB 42.347 42.347 42.076 0.271 RESID 61 (D): H 8.378 8.378 7.557 0.821 RESID 62 (G): N 105.163 105.163 106.398 -1.235 RESID 62 (G): C 175.935 175.935 175.883 0.052 RESID 62 (G): CA 46.755 46.755 46.012 0.743 RESID 62 (G): H 10.153 10.153 8.387 1.766 RESID 63 (L): N 120.509 120.509 122.554 -2.045 RESID 63 (L): HA 4.293 4.293 3.982 0.311 RESID 63 (L): C 179.293 179.293 179.054 0.239 RESID 63 (L): CA 57.148 57.148 57.152 -0.004 RESID 63 (L): CB 40.053 40.053 41.628 -1.575 RESID 63 (L): H 8.119 8.119 8.065 0.054 RESID 64 (A): N 126.234 126.234 122.085 4.149 RESID 64 (A): HA 4.112 4.112 4.085 0.027 RESID 64 (A): C 181.223 181.223 178.762 2.461 RESID 64 (A): CA 54.802 54.802 54.942 -0.140 RESID 64 (A): CB 18.133 18.133 18.385 -0.252 RESID 64 (A): H 8.303 8.303 8.107 0.196 RESID 65 (L): N 120.067 120.067 118.328 1.739 RESID 65 (L): HA 4.044 4.044 4.284 -0.240 RESID 65 (L): C 177.548 177.548 178.355 -0.807 RESID 65 (L): CA 58.197 58.197 57.018 1.179 RESID 65 (L): CB 41.727 41.727 42.862 -1.135 RESID 65 (L): H 8.398 8.398 7.462 0.936 RESID 66 (L): N 120.890 120.890 120.214 0.676 RESID 66 (L): HA 3.848 3.848 4.068 -0.220 RESID 66 (L): C 177.230 177.230 178.292 -1.062 RESID 66 (L): CA 58.736 58.736 57.487 1.249 RESID 66 (L): CB 41.803 41.803 41.825 -0.022 RESID 66 (L): H 8.203 8.203 8.433 -0.230 RESID 67 (K): N 116.919 116.919 118.208 -1.289 RESID 67 (K): HA 4.004 4.004 3.950 0.054 RESID 67 (K): C 179.452 179.452 179.079 0.373 RESID 67 (K): CA 59.733 59.733 59.353 0.380 RESID 67 (K): CB 32.415 32.415 32.032 0.383 RESID 67 (K): H 7.667 7.667 8.046 -0.379 RESID 68 (Q): N 116.851 116.851 118.876 -2.025 RESID 68 (Q): HA 4.046 4.046 4.084 -0.038 RESID 68 (Q): C 179.319 179.319 178.196 1.123 RESID 68 (Q): CA 58.820 58.820 58.857 -0.037 RESID 68 (Q): CB 28.660 28.660 29.327 -0.667 RESID 68 (Q): H 7.677 7.677 7.436 0.241 RESID 69 (I): N 120.670 120.670 115.364 5.306 RESID 69 (I): HA 3.564 3.564 3.943 -0.379 RESID 69 (I): C 177.786 177.786 177.581 0.205 RESID 69 (I): CA 65.381 65.381 64.140 1.241 RESID 69 (I): CB 37.186 37.186 37.463 -0.277 RESID 69 (I): H 8.918 8.918 7.411 1.507 RESID 70 (K): N 118.002 118.002 117.673 0.329 RESID 70 (K): HA 3.936 3.936 4.196 -0.260 RESID 70 (K): C 177.944 177.944 178.282 -0.338 RESID 70 (K): CA 57.351 57.351 57.690 -0.339 RESID 70 (K): CB 31.440 31.440 32.337 -0.897 RESID 70 (K): H 8.592 8.592 8.009 0.583 RESID 71 (Q): N 114.891 114.891 117.819 -2.928 RESID 71 (Q): HA 4.063 4.063 4.238 -0.175 RESID 71 (Q): C 177.019 177.019 178.162 -1.143 RESID 71 (Q): CA 58.007 58.007 56.861 1.146 RESID 71 (Q): CB 29.168 29.168 29.385 -0.217 RESID 71 (Q): H 7.266 7.266 7.506 -0.240 RESID 72 (R): N 116.364 116.364 119.512 -3.148 RESID 72 (R): HA 4.130 4.130 3.935 0.195 RESID 72 (R): C 175.803 175.803 175.566 0.237 RESID 72 (R): CA 57.174 57.174 58.143 -0.969 RESID 72 (R): CB 32.638 32.638 30.423 2.215 RESID 72 (R): H 7.254 7.254 8.179 -0.925 RESID 73 (H): N 116.981 116.981 109.914 7.067 RESID 73 (H): HA 4.994 4.994 4.887 0.107 RESID 73 (H): CA 53.252 53.252 53.274 -0.022 RESID 73 (H): CB 31.026 31.026 29.640 1.386 RESID 73 (H): H 8.828 8.828 7.204 1.624 RESID 74 (P): HA 4.435 4.435 4.559 -0.124 RESID 74 (P): C 178.156 178.156 176.936 1.220 RESID 74 (P): CA 65.284 65.284 63.784 1.500 RESID 74 (P): CB 32.130 32.130 31.850 0.280 RESID 75 (M): N 114.676 114.676 116.387 -1.711 RESID 75 (M): HA 4.587 4.587 4.327 0.260 RESID 75 (M): C 176.067 176.067 176.124 -0.057 RESID 75 (M): CA 54.304 54.304 55.817 -1.513 RESID 75 (M): CB 31.623 31.623 32.544 -0.920 RESID 75 (M): H 8.648 8.648 7.924 0.724 RESID 76 (L): N 125.720 125.720 118.617 7.103 RESID 76 (L): HA 4.293 4.293 4.653 -0.360 RESID 76 (L): CA 53.472 53.472 52.153 1.319 RESID 76 (L): CB 43.540 43.540 41.696 1.844 RESID 76 (L): H 7.342 7.342 7.402 -0.060 RESID 77 (P): HA 4.440 4.440 4.514 -0.074 RESID 77 (P): C 175.062 175.062 175.904 -0.842 RESID 77 (P): CA 62.841 62.841 62.475 0.366 RESID 77 (P): CB 31.903 31.903 32.683 -0.780 RESID 78 (V): N 123.116 123.116 120.144 2.972 RESID 78 (V): HA 5.093 5.093 4.304 0.789 RESID 78 (V): C 175.776 175.776 174.414 1.362 RESID 78 (V): CA 60.083 60.083 61.132 -1.049 RESID 78 (V): CB 34.245 34.245 35.758 -1.513 RESID 78 (V): H 8.369 8.369 8.328 0.041 RESID 79 (I): N 129.166 129.166 122.690 6.476 RESID 79 (I): HA 4.499 4.499 4.596 -0.097 RESID 79 (I): C 174.295 174.295 175.210 -0.915 RESID 79 (I): CA 60.030 60.030 60.045 -0.015 RESID 79 (I): CB 40.222 40.222 41.367 -1.145 RESID 79 (I): H 9.436 9.436 7.780 1.656 RESID 80 (I): N 128.234 128.234 126.023 2.211 RESID 80 (I): HA 5.253 5.253 4.349 0.904 RESID 80 (I): C 173.449 173.449 174.771 -1.322 RESID 80 (I): CA 56.265 56.265 59.934 -3.668 RESID 80 (I): CB 38.176 38.176 37.893 0.283 RESID 80 (I): H 7.920 7.920 8.244 -0.324 RESID 81 (M): N 124.079 124.079 128.008 -3.929 RESID 81 (M): HA 5.489 5.489 4.691 0.798 RESID 81 (M): C 173.820 173.820 173.694 0.126 RESID 81 (M): CA 52.889 52.889 55.114 -2.225 RESID 81 (M): CB 36.663 36.663 35.011 1.652 RESID 81 (M): H 9.028 9.028 8.302 0.726 RESID 82 (T): N 108.434 108.434 118.264 -9.830 RESID 82 (T): HA 5.134 5.134 4.539 0.595 RESID 82 (T): C 172.550 172.550 172.266 0.284 RESID 82 (T): CA 60.642 60.642 60.995 -0.353 RESID 82 (T): CB 68.843 68.843 70.198 -1.355 RESID 82 (T): H 7.098 7.098 8.117 -1.020 RESID 83 (A): N 128.991 128.991 123.683 5.308 RESID 83 (A): HA 4.678 4.678 4.843 -0.165 RESID 83 (A): C 177.812 177.812 176.824 0.988 RESID 83 (A): CA 52.457 52.457 50.404 2.053 RESID 83 (A): CB 19.396 19.396 21.119 -1.723 RESID 83 (A): H 8.590 8.590 8.357 0.233 RESID 84 (H): N 121.904 121.904 115.243 6.661 RESID 84 (H): HA 4.576 4.576 4.234 0.342 RESID 84 (H): C 175.512 175.512 176.091 -0.579 RESID 84 (H): CA 56.674 56.674 58.168 -1.494 RESID 84 (H): CB 29.589 29.589 29.470 0.119 RESID 84 (H): H 8.865 8.865 8.986 -0.121 RESID 85 (S): N 114.679 114.679 115.619 -0.940 RESID 85 (S): HA 4.303 4.303 4.046 0.257 RESID 85 (S): C 174.560 174.560 173.506 1.054 RESID 85 (S): CA 58.970 58.970 59.119 -0.149 RESID 85 (S): CB 62.829 62.829 63.315 -0.486 RESID 85 (S): H 8.016 8.016 7.497 0.519 RESID 86 (D): N 122.325 122.325 120.524 1.801 RESID 86 (D): HA 4.761 4.761 4.269 0.492 RESID 86 (D): C 176.094 176.094 176.927 -0.833 RESID 86 (D): CA 53.627 53.627 55.926 -2.299 RESID 86 (D): CB 40.942 40.942 39.678 1.264 RESID 86 (D): H 8.054 8.054 8.629 -0.575 RESID 87 (L): N 122.041 122.041 119.929 2.112 RESID 87 (L): HA 4.069 4.069 3.977 0.092 RESID 87 (L): C 177.892 177.892 177.444 0.448 RESID 87 (L): CA 57.182 57.182 57.157 0.025 RESID 87 (L): CB 42.015 42.015 41.872 0.143 RESID 87 (L): H 8.005 8.005 7.458 0.547 RESID 88 (D): N 118.050 118.050 120.428 -2.378 RESID 88 (D): HA 4.370 4.370 4.232 0.138 RESID 88 (D): C 178.103 178.103 177.785 0.318 RESID 88 (D): CA 56.342 56.342 57.101 -0.759 RESID 88 (D): CB 40.280 40.280 40.423 -0.143 RESID 88 (D): H 8.243 8.243 8.462 -0.219 RESID 89 (A): N 122.780 122.780 121.441 1.339 RESID 89 (A): HA 4.038 4.038 4.044 -0.006 RESID 89 (A): C 178.526 178.526 178.971 -0.445 RESID 89 (A): CA 54.655 54.655 54.424 0.231 RESID 89 (A): CB 18.809 18.809 18.128 0.681 RESID 89 (A): H 7.890 7.890 7.726 0.164 RESID 90 (A): N 120.040 120.040 120.582 -0.542 RESID 90 (A): HA 3.254 3.254 3.723 -0.469 RESID 90 (A): C 178.976 178.976 179.484 -0.508 RESID 90 (A): CA 55.050 55.050 54.636 0.414 RESID 90 (A): CB 17.725 17.725 17.986 -0.261 RESID 90 (A): H 7.513 7.513 7.844 -0.331 RESID 91 (V): N 116.635 116.635 118.265 -1.630 RESID 91 (V): HA 3.637 3.637 3.805 -0.168 RESID 91 (V): C 178.632 178.632 177.532 1.100 RESID 91 (V): CA 65.971 65.971 65.819 0.153 RESID 91 (V): CB 31.623 31.623 31.546 0.077 RESID 91 (V): H 7.877 7.877 7.451 0.426 RESID 92 (S): N 115.439 115.439 115.475 -0.036 RESID 92 (S): HA 4.215 4.215 3.981 0.234 RESID 92 (S): C 175.961 175.961 176.573 -0.612 RESID 92 (S): CA 61.401 61.401 61.470 -0.069 RESID 92 (S): CB 62.966 62.966 62.962 0.004 RESID 92 (S): H 7.912 7.912 7.547 0.365 RESID 93 (A): N 122.647 122.647 123.922 -1.275 RESID 93 (A): HA 3.786 3.786 4.015 -0.229 RESID 93 (A): C 179.293 179.293 180.040 -0.747 RESID 93 (A): CA 55.172 55.172 54.840 0.332 RESID 93 (A): CB 17.161 17.161 17.902 -0.741 RESID 93 (A): H 8.199 8.199 8.273 -0.074 RESID 94 (Y): N 117.796 117.796 118.438 -0.642 RESID 94 (Y): HA 4.283 4.283 4.125 0.158 RESID 94 (Y): C 179.954 179.954 178.503 1.451 RESID 94 (Y): CA 61.216 61.216 60.262 0.954 RESID 94 (Y): CB 37.716 37.716 37.596 0.120 RESID 94 (Y): H 8.065 8.065 7.435 0.630 RESID 95 (Q): N 120.057 120.057 116.436 3.621 RESID 95 (Q): HA 4.005 4.005 4.089 -0.084 RESID 95 (Q): C 177.680 177.680 178.127 -0.447 RESID 95 (Q): CA 58.471 58.471 57.945 0.526 RESID 95 (Q): CB 28.334 28.334 28.591 -0.257 RESID 95 (Q): H 8.513 8.513 7.604 0.909 RESID 96 (Q): N 115.323 115.323 117.462 -2.139 RESID 96 (Q): HA 4.321 4.321 4.312 0.009 RESID 96 (Q): C 175.538 175.538 176.219 -0.681 RESID 96 (Q): CA 55.379 55.379 56.421 -1.042 RESID 96 (Q): CB 28.915 28.915 30.085 -1.170 RESID 96 (Q): H 7.774 7.774 7.897 -0.123 RESID 97 (G): N 104.173 104.173 105.443 -1.270 RESID 97 (G): C 175.168 175.168 173.312 1.856 RESID 97 (G): CA 45.491 45.491 44.630 0.861 RESID 97 (G): H 7.576 7.576 7.848 -0.272 RESID 98 (A): N 123.484 123.484 121.582 1.902 RESID 98 (A): HA 4.266 4.266 4.432 -0.166 RESID 98 (A): C 176.067 176.067 176.524 -0.457 RESID 98 (A): CA 53.008 53.008 52.315 0.693 RESID 98 (A): CB 18.556 18.556 19.858 -1.302 RESID 98 (A): H 8.358 8.358 7.729 0.629 RESID 99 (F): N 123.551 123.551 120.710 2.841 RESID 99 (F): HA 4.259 4.259 4.699 -0.440 RESID 99 (F): C 175.432 175.432 175.613 -0.181 RESID 99 (F): CA 60.274 60.274 59.688 0.585 RESID 99 (F): CB 40.375 40.375 41.014 -0.639 RESID 99 (F): H 9.477 9.477 8.394 1.083 RESID 100 (D): N 110.678 110.678 114.588 -3.910 RESID 100 (D): HA 4.547 4.547 4.876 -0.329 RESID 100 (D): C 173.053 173.053 173.543 -0.490 RESID 100 (D): CA 52.527 52.527 54.046 -1.519 RESID 100 (D): CB 44.789 44.789 44.097 0.692 RESID 100 (D): H 7.683 7.683 8.042 -0.359 RESID 101 (Y): N 122.174 122.174 121.247 0.927 RESID 101 (Y): HA 5.425 5.425 5.327 0.098 RESID 101 (Y): C 172.550 172.550 174.579 -2.029 RESID 101 (Y): CA 55.865 55.865 56.327 -0.462 RESID 101 (Y): CB 41.760 41.760 39.643 2.117 RESID 101 (Y): H 9.874 9.874 8.678 1.196 RESID 102 (L): N 129.337 129.337 129.715 -0.378 RESID 102 (L): HA 4.677 4.677 4.668 0.009 RESID 102 (L): CA 50.418 50.418 50.770 -0.352 RESID 102 (L): CB 45.066 45.066 43.597 1.469 RESID 102 (L): H 8.974 8.974 8.035 0.939 RESID 103 (P): HA 4.552 4.552 4.391 0.161 RESID 103 (P): C 176.067 176.067 175.650 0.417 RESID 103 (P): CA 61.951 61.951 62.286 -0.335 RESID 103 (P): CB 31.829 31.829 32.400 -0.571 RESID 104 (K): N 118.403 118.403 120.846 -2.443 RESID 104 (K): HA 4.459 4.459 5.029 -0.570 RESID 104 (K): CA 53.204 53.204 53.604 -0.400 RESID 104 (K): CB 34.500 34.500 31.640 2.860 RESID 104 (K): H 8.013 8.013 8.213 -0.200 RESID 105 (P): HA 4.258 4.258 4.497 -0.239 RESID 105 (P): C 174.930 174.930 175.951 -1.021 RESID 105 (P): CA 62.213 62.213 63.139 -0.926 RESID 105 (P): CB 34.151 34.151 31.822 2.329 RESID 106 (F): N 116.796 116.796 120.509 -3.713 RESID 106 (F): HA 5.169 5.169 4.767 0.402 RESID 106 (F): C 175.194 175.194 174.909 0.285 RESID 106 (F): CA 53.244 53.244 55.453 -2.209 RESID 106 (F): CB 40.477 40.477 41.002 -0.525 RESID 106 (F): H 7.399 7.399 7.433 -0.034 RESID 107 (D): N 122.212 122.212 122.772 -0.560 RESID 107 (D): HA 4.823 4.823 4.920 -0.097 RESID 107 (D): C 177.812 177.812 177.189 0.623 RESID 107 (D): CA 53.392 53.392 53.804 -0.412 RESID 107 (D): CB 42.455 42.455 41.364 1.091 RESID 107 (D): H 9.047 9.047 8.655 0.392 RESID 108 (I): N 127.963 127.963 123.108 4.855 RESID 108 (I): HA 3.949 3.949 3.971 -0.022 RESID 108 (I): C 176.226 176.226 176.352 -0.126 RESID 108 (I): CA 63.105 63.105 63.774 -0.669 RESID 108 (I): CB 37.665 37.665 37.231 0.434 RESID 108 (I): H 8.898 8.898 8.319 0.579 RESID 109 (D): N 119.804 119.804 120.186 -0.382 RESID 109 (D): HA 4.393 4.393 4.379 0.014 RESID 109 (D): C 179.848 179.848 179.027 0.821 RESID 109 (D): CA 57.483 57.483 57.772 -0.289 RESID 109 (D): CB 39.986 39.986 39.709 0.277 RESID 109 (D): H 8.098 8.098 8.599 -0.501 RESID 110 (E): N 121.667 121.667 119.387 2.280 RESID 110 (E): HA 4.085 4.085 4.316 -0.231 RESID 110 (E): C 178.976 178.976 178.063 0.913 RESID 110 (E): CA 58.790 58.790 58.025 0.765 RESID 110 (E): CB 29.330 29.330 29.669 -0.339 RESID 110 (E): H 8.059 8.059 7.931 0.128 RESID 111 (A): N 122.208 122.208 123.156 -0.948 RESID 111 (A): HA 3.758 3.758 4.189 -0.431 RESID 111 (A): C 178.605 178.605 179.500 -0.895 RESID 111 (A): CA 55.320 55.320 55.037 0.283 RESID 111 (A): CB 18.174 18.174 18.424 -0.250 RESID 111 (A): H 7.903 7.903 7.770 0.133 RESID 112 (V): N 116.429 116.429 118.812 -2.383 RESID 112 (V): HA 3.194 3.194 3.640 -0.446 RESID 112 (V): C 177.230 177.230 177.853 -0.623 RESID 112 (V): CA 67.154 67.154 65.997 1.157 RESID 112 (V): CB 31.538 31.538 30.934 0.604 RESID 112 (V): H 8.032 8.032 8.432 -0.400 RESID 113 (A): N 120.198 120.198 119.898 0.300 RESID 113 (A): HA 4.159 4.159 4.232 -0.073 RESID 113 (A): C 180.589 180.589 179.159 1.430 RESID 113 (A): CA 54.902 54.902 54.239 0.663 RESID 113 (A): CB 17.980 17.980 18.664 -0.684 RESID 113 (A): H 7.723 7.723 7.895 -0.172 RESID 114 (L): N 120.742 120.742 120.143 0.599 RESID 114 (L): HA 4.102 4.102 4.225 -0.123 RESID 114 (L): C 178.605 178.605 178.223 0.382 RESID 114 (L): CA 58.181 58.181 57.289 0.891 RESID 114 (L): CB 42.032 42.032 42.096 -0.064 RESID 114 (L): H 7.928 7.928 7.363 0.565 RESID 115 (V): N 119.478 119.478 117.847 1.631 RESID 115 (V): HA 3.250 3.250 3.468 -0.218 RESID 115 (V): C 177.548 177.548 177.819 -0.271 RESID 115 (V): CA 67.168 67.168 66.687 0.481 RESID 115 (V): CB 30.760 30.760 31.631 -0.871 RESID 115 (V): H 7.846 7.846 8.415 -0.569 RESID 116 (E): N 117.570 117.570 117.300 0.270 RESID 116 (E): HA 3.809 3.809 4.109 -0.300 RESID 116 (E): C 179.557 179.557 178.374 1.183 RESID 116 (E): CA 59.974 59.974 58.132 1.842 RESID 116 (E): CB 29.084 29.084 28.925 0.159 RESID 116 (E): H 8.462 8.462 7.827 0.635 RESID 117 (R): N 120.263 120.263 120.432 -0.169 RESID 117 (R): HA 4.109 4.109 4.062 0.047 RESID 117 (R): C 178.500 178.500 177.872 0.628 RESID 117 (R): CA 59.411 59.411 59.493 -0.082 RESID 117 (R): CB 30.414 30.414 30.186 0.228 RESID 117 (R): H 8.090 8.090 7.591 0.499 RESID 118 (A): N 122.157 122.157 118.660 3.497 RESID 118 (A): HA 3.467 3.467 4.243 -0.776 RESID 118 (A): C 178.632 178.632 178.821 -0.189 RESID 118 (A): CA 54.739 54.739 53.804 0.935 RESID 118 (A): CB 18.280 18.280 18.448 -0.168 RESID 118 (A): H 8.005 8.005 7.302 0.703 RESID 119 (I): N 115.429 115.429 118.751 -3.322 RESID 119 (I): HA 3.706 3.706 3.718 -0.012 RESID 119 (I): C 177.442 177.442 177.755 -0.313 RESID 119 (I): CA 63.910 63.910 64.654 -0.744 RESID 119 (I): CB 37.939 37.939 37.663 0.276 RESID 119 (I): H 7.788 7.788 7.368 0.420 RESID 120 (S): N 114.902 114.902 113.991 0.911 RESID 120 (S): HA 4.285 4.285 4.089 0.196 RESID 120 (S): C 175.142 175.142 175.756 -0.614 RESID 120 (S): CA 59.871 59.871 60.554 -0.683 RESID 120 (S): CB 63.522 63.522 63.250 0.272 RESID 120 (S): H 7.881 7.881 8.416 -0.535 RESID 121 (H): N 119.927 119.927 121.505 -1.578 RESID 121 (H): HA 4.439 4.439 4.374 0.065 RESID 121 (H): C 174.957 174.957 176.238 -1.281 RESID 121 (H): CA 57.362 57.362 59.251 -1.889 RESID 121 (H): CB 29.496 29.496 30.394 -0.898 RESID 121 (H): H 7.960 7.960 7.992 -0.032 RESID 122 (Y): N 118.745 118.745 114.260 4.485 RESID 122 (Y): HA 4.455 4.455 4.621 -0.166 RESID 122 (Y): C 175.353 175.353 176.055 -0.702 RESID 122 (Y): CA 58.528 58.528 58.476 0.052 RESID 122 (Y): CB 38.726 38.726 39.596 -0.870 RESID 122 (Y): H 7.776 7.776 7.635 0.141 RESID 123 (Q): N 121.424 121.424 119.544 1.880 RESID 123 (Q): HA 4.294 4.294 4.303 -0.009 RESID 123 (Q): C 174.560 174.560 174.449 0.111 RESID 123 (Q): CA 55.658 55.658 54.294 1.364 RESID 123 (Q): CB 29.877 29.877 31.317 -1.440 RESID 123 (Q): H 7.904 7.904 7.287 0.617 N HA C CA CB H RESID 3 (R): 3.498 0.353 1.390 -0.912 1.047 -0.200 RESID 4 (G): -0.487 ----- -1.166 0.903 ----- -0.180 RESID 5 (I): 2.070 0.679 0.615 -1.503 1.012 1.255 RESID 6 (V): 2.448 0.494 -0.538 -2.225 1.463 1.033 RESID 7 (W): -1.130 1.040 -0.464 -1.469 3.133 0.077 RESID 8 (V): -1.765 0.682 -0.348 -1.229 1.951 -0.032 RESID 9 (V): -1.607 0.906 -1.482 -3.435 2.157 0.514 RESID 10 (D): 0.430 -0.250 0.739 2.123 0.738 -0.265 RESID 11 (D): 3.759 -0.150 0.347 1.753 -0.408 0.691 RESID 12 (D): 3.616 0.036 0.814 -1.142 -2.712 2.688 RESID 13 (S): 4.550 -0.581 0.003 0.824 -0.723 0.287 RESID 14 (S): -0.096 -0.081 0.701 0.167 -0.426 -0.148 RESID 15 (I): 3.984 0.036 0.152 -1.600 -0.986 -0.458 RESID 16 (R): -4.016 -0.449 -1.012 2.197 0.380 -0.189 RESID 17 (W): -5.065 0.122 0.240 -1.034 0.245 -0.578 RESID 18 (V): 0.574 1.013 1.585 0.230 0.838 0.644 RESID 19 (L): -0.613 0.327 -1.102 -0.055 0.480 0.762 RESID 20 (E): 1.473 0.225 -0.648 0.947 -0.381 0.429 RESID 21 (R): -1.448 -0.033 1.728 -0.201 0.187 -0.103 RESID 22 (A): 0.321 -0.025 1.043 0.081 0.183 0.316 RESID 23 (L): -1.564 0.138 -0.570 -0.094 -1.476 0.317 RESID 24 (A): 2.357 0.618 3.719 0.327 -0.517 0.258 RESID 25 (G): 1.616 ----- -0.802 0.936 ----- 0.139 RESID 26 (A): -0.088 -0.054 ----- -0.081 -0.489 -0.553 RESID 27 (G): -0.849 ----- -0.395 0.093 ----- -0.087 RESID 28 (L): -1.513 0.383 -0.813 -0.919 0.621 0.089 RESID 29 (T): 0.292 0.092 -0.343 -0.922 0.212 0.421 RESID 30 (C): 1.129 1.238 0.072 -0.841 0.763 0.441 RESID 31 (T): 1.090 -0.158 0.109 0.134 -1.249 -0.120 RESID 32 (T): 2.000 0.678 0.224 -0.950 -0.329 0.445 RESID 33 (F): -0.103 0.075 -0.679 -2.426 3.058 0.272 RESID 34 (E): 2.704 -0.113 0.740 -0.465 0.350 0.450 RESID 35 (N): -7.891 -0.128 -1.360 0.191 -0.078 -0.480 RESID 36 (G): -4.155 ----- -1.431 -0.022 ----- 0.340 RESID 37 (N): 0.977 -0.009 0.980 0.743 -0.567 0.018 RESID 38 (E): -0.363 0.215 0.516 -0.356 1.479 0.435 RESID 39 (V): -0.505 -0.360 -0.954 -0.230 0.191 -0.196 RESID 40 (L): -3.165 -0.009 1.375 -0.313 0.712 -0.423 RESID 41 (A): -0.103 0.331 2.196 0.175 -0.199 -0.000 RESID 42 (A): 3.536 0.003 0.386 0.803 1.126 0.562 RESID 43 (L): -1.471 0.606 -2.208 -2.201 0.675 -0.113 RESID 44 (A): -0.519 0.213 -0.311 -0.359 -0.100 -0.863 RESID 45 (S): -2.713 0.265 -1.751 -1.797 1.328 0.268 RESID 46 (K): 3.518 0.010 -1.280 -0.050 0.781 -0.290 RESID 47 (T): -5.946 -0.265 ----- -0.784 1.609 -0.555 RESID 48 (P): ----- -0.068 -2.752 -1.265 -1.738 ----- RESID 49 (D): -3.586 -0.179 -0.661 0.432 0.179 0.297 RESID 50 (V): -5.531 -0.096 -2.323 -1.105 -0.366 -0.305 RESID 51 (L): 0.331 0.184 -2.280 -0.288 0.963 -0.503 RESID 52 (L): 1.170 0.415 -2.127 0.344 3.574 0.957 RESID 53 (S): -0.869 1.001 -0.117 -2.385 1.397 1.512 RESID 54 (D): 8.536 0.022 -0.158 0.500 -0.866 -0.242 RESID 55 (I): 2.234 -0.405 1.378 4.718 0.367 -0.667 RESID 56 (R): -3.882 -0.075 -1.842 1.482 -3.018 0.986 RESID 57 (M): 10.188 -0.085 ----- 0.638 2.893 -0.473 RESID 58 (P): ----- -0.047 0.189 -0.659 -0.225 ----- RESID 59 (G): 3.690 ----- -1.001 -0.757 ----- 0.606 RESID 60 (M): 7.355 -0.292 -0.760 0.538 0.731 -0.227 RESID 61 (D): 8.501 0.187 0.826 0.061 0.271 0.821 RESID 62 (G): -1.235 ----- 0.052 0.743 ----- 1.766 RESID 63 (L): -2.045 0.311 0.239 -0.004 -1.575 0.054 RESID 64 (A): 4.149 0.027 2.461 -0.140 -0.252 0.196 RESID 65 (L): 1.739 -0.240 -0.807 1.179 -1.135 0.936 RESID 66 (L): 0.676 -0.220 -1.062 1.249 -0.022 -0.230 RESID 67 (K): -1.289 0.054 0.373 0.380 0.383 -0.379 RESID 68 (Q): -2.025 -0.038 1.123 -0.037 -0.667 0.241 RESID 69 (I): 5.306 -0.379 0.205 1.241 -0.277 1.507 RESID 70 (K): 0.329 -0.260 -0.338 -0.339 -0.897 0.583 RESID 71 (Q): -2.928 -0.175 -1.143 1.146 -0.217 -0.240 RESID 72 (R): -3.148 0.195 0.237 -0.969 2.215 -0.925 RESID 73 (H): 7.067 0.107 ----- -0.022 1.386 1.624 RESID 74 (P): ----- -0.124 1.220 1.500 0.280 ----- RESID 75 (M): -1.711 0.260 -0.057 -1.513 -0.920 0.724 RESID 76 (L): 7.103 -0.360 ----- 1.319 1.844 -0.060 RESID 77 (P): ----- -0.074 -0.842 0.366 -0.780 ----- RESID 78 (V): 2.972 0.789 1.362 -1.049 -1.513 0.041 RESID 79 (I): 6.476 -0.097 -0.915 -0.015 -1.145 1.656 RESID 80 (I): 2.211 0.904 -1.322 -3.668 0.283 -0.324 RESID 81 (M): -3.929 0.798 0.126 -2.225 1.652 0.726 RESID 82 (T): -9.830 0.595 0.284 -0.353 -1.355 -1.020 RESID 83 (A): 5.308 -0.165 0.988 2.053 -1.723 0.233 RESID 84 (H): 6.661 0.342 -0.579 -1.494 0.119 -0.121 RESID 85 (S): -0.940 0.257 1.054 -0.149 -0.486 0.519 RESID 86 (D): 1.801 0.492 -0.833 -2.299 1.264 -0.575 RESID 87 (L): 2.112 0.092 0.448 0.025 0.143 0.547 RESID 88 (D): -2.378 0.138 0.318 -0.759 -0.143 -0.219 RESID 89 (A): 1.339 -0.006 -0.445 0.231 0.681 0.164 RESID 90 (A): -0.542 -0.469 -0.508 0.414 -0.261 -0.331 RESID 91 (V): -1.630 -0.168 1.100 0.153 0.077 0.426 RESID 92 (S): -0.036 0.234 -0.612 -0.069 0.004 0.365 RESID 93 (A): -1.275 -0.229 -0.747 0.332 -0.741 -0.074 RESID 94 (Y): -0.642 0.158 1.451 0.954 0.120 0.630 RESID 95 (Q): 3.621 -0.084 -0.447 0.526 -0.257 0.909 RESID 96 (Q): -2.139 0.009 -0.681 -1.042 -1.170 -0.123 RESID 97 (G): -1.270 ----- 1.856 0.861 ----- -0.272 RESID 98 (A): 1.902 -0.166 -0.457 0.693 -1.302 0.629 RESID 99 (F): 2.841 -0.440 -0.181 0.585 -0.639 1.083 RESID 100 (D): -3.910 -0.329 -0.490 -1.519 0.692 -0.359 RESID 101 (Y): 0.927 0.098 -2.029 -0.462 2.117 1.196 RESID 102 (L): -0.378 0.009 ----- -0.352 1.469 0.939 RESID 103 (P): ----- 0.161 0.417 -0.335 -0.571 ----- RESID 104 (K): -2.443 -0.570 ----- -0.400 2.860 -0.200 RESID 105 (P): ----- -0.239 -1.021 -0.926 2.329 ----- RESID 106 (F): -3.713 0.402 0.285 -2.209 -0.525 -0.034 RESID 107 (D): -0.560 -0.097 0.623 -0.412 1.091 0.392 RESID 108 (I): 4.855 -0.022 -0.126 -0.669 0.434 0.579 RESID 109 (D): -0.382 0.014 0.821 -0.289 0.277 -0.501 RESID 110 (E): 2.280 -0.231 0.913 0.765 -0.339 0.128 RESID 111 (A): -0.948 -0.431 -0.895 0.283 -0.250 0.133 RESID 112 (V): -2.383 -0.446 -0.623 1.157 0.604 -0.400 RESID 113 (A): 0.300 -0.073 1.430 0.663 -0.684 -0.172 RESID 114 (L): 0.599 -0.123 0.382 0.891 -0.064 0.565 RESID 115 (V): 1.631 -0.218 -0.271 0.481 -0.871 -0.569 RESID 116 (E): 0.270 -0.300 1.183 1.842 0.159 0.635 RESID 117 (R): -0.169 0.047 0.628 -0.082 0.228 0.499 RESID 118 (A): 3.497 -0.776 -0.189 0.935 -0.168 0.703 RESID 119 (I): -3.322 -0.012 -0.313 -0.744 0.276 0.420 RESID 120 (S): 0.911 0.196 -0.614 -0.683 0.272 -0.535 RESID 121 (H): -1.578 0.065 -1.281 -1.889 -0.898 -0.032 RESID 122 (Y): 4.485 -0.166 -0.702 0.052 -0.870 0.141 RESID 123 (Q): 1.880 -0.009 0.111 1.364 -1.440 0.617 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 115 Average Difference: -0.464 +/- 3.359 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 129 Average Difference: -0.084 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 115 Average Difference: 0.093 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 122 Average Difference: 0.120 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 115 Average Difference: -0.156 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 115 Average Difference: -0.216 +/- 0.616 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.013 0.440 RESID 2 (Q): C 174.930 174.930 173.709 1.221 RESID 2 (Q): CA 55.627 55.627 56.762 -1.135 RESID 2 (Q): CB 29.312 29.312 29.036 0.276 RESID 3 (R): N 121.349 121.349 120.880 0.469 RESID 3 (R): HA 4.390 4.390 4.537 -0.147 RESID 3 (R): C 175.723 175.723 174.029 1.694 RESID 3 (R): CA 56.041 56.041 55.987 0.054 RESID 3 (R): CB 31.395 31.395 32.126 -0.731 RESID 3 (R): H 8.451 8.451 8.163 0.288 RESID 4 (G): N 107.889 107.889 109.928 -2.039 RESID 4 (G): C 171.122 171.122 173.094 -1.972 RESID 4 (G): CA 45.333 45.333 45.028 0.305 RESID 4 (G): H 8.037 8.037 8.320 -0.283 RESID 5 (I): N 122.674 122.674 122.587 0.087 RESID 5 (I): HA 4.731 4.731 4.012 0.719 RESID 5 (I): C 175.459 175.459 174.702 0.757 RESID 5 (I): CA 60.614 60.614 62.080 -1.466 RESID 5 (I): CB 39.535 39.535 37.263 2.272 RESID 5 (I): H 9.605 9.605 8.426 1.179 RESID 6 (V): N 127.532 127.532 128.339 -0.807 RESID 6 (V): HA 4.892 4.892 4.241 0.651 RESID 6 (V): C 174.110 174.110 174.740 -0.630 RESID 6 (V): CA 59.255 59.255 61.898 -2.643 RESID 6 (V): CB 34.530 34.530 32.253 2.277 RESID 6 (V): H 9.135 9.135 8.157 0.978 RESID 7 (W): N 127.409 127.409 129.232 -1.823 RESID 7 (W): HA 6.447 6.447 5.572 0.875 RESID 7 (W): C 175.089 175.089 175.449 -0.360 RESID 7 (W): CA 52.797 52.797 53.968 -1.171 RESID 7 (W): CB 33.255 33.255 30.211 3.044 RESID 7 (W): H 8.544 8.544 8.411 0.133 RESID 8 (V): N 122.270 122.270 125.171 -2.901 RESID 8 (V): HA 5.135 5.135 4.463 0.672 RESID 8 (V): C 173.820 173.820 174.224 -0.404 RESID 8 (V): CA 60.457 60.457 60.591 -0.134 RESID 8 (V): CB 35.893 35.893 33.453 2.440 RESID 8 (V): H 8.643 8.643 8.394 0.249 RESID 9 (V): N 126.806 126.806 128.484 -1.678 RESID 9 (V): HA 5.192 5.192 4.260 0.932 RESID 9 (V): C 172.550 172.550 174.600 -2.050 RESID 9 (V): CA 58.384 58.384 60.617 -2.233 RESID 9 (V): CB 34.135 34.135 31.973 2.162 RESID 9 (V): H 9.113 9.113 8.752 0.361 RESID 10 (D): N 125.011 125.011 124.846 0.165 RESID 10 (D): HA 4.554 4.554 4.888 -0.334 RESID 10 (D): C 174.877 174.877 173.955 0.922 RESID 10 (D): CA 55.066 55.066 52.621 2.445 RESID 10 (D): CB 44.131 44.131 44.011 0.119 RESID 10 (D): H 7.881 7.881 7.957 -0.076 RESID 11 (D): N 124.048 124.048 120.345 3.703 RESID 11 (D): HA 4.613 4.613 4.813 -0.200 RESID 11 (D): C 175.089 175.089 174.828 0.261 RESID 11 (D): CA 55.346 55.346 53.858 1.488 RESID 11 (D): CB 39.583 39.583 41.004 -1.421 RESID 11 (D): H 9.166 9.166 8.610 0.556 RESID 12 (D): N 125.165 125.165 123.911 1.254 RESID 12 (D): HA 4.757 4.757 4.811 -0.054 RESID 12 (D): C 176.993 176.993 176.297 0.696 RESID 12 (D): CA 53.112 53.112 54.129 -1.017 RESID 12 (D): CB 41.072 41.072 42.531 -1.458 RESID 12 (D): H 10.290 10.290 7.733 2.557 RESID 13 (S): N 123.818 123.818 121.345 2.473 RESID 13 (S): HA 3.719 3.719 4.157 -0.438 RESID 13 (S): C 176.146 176.146 176.045 0.101 RESID 13 (S): CA 61.341 61.341 61.054 0.287 RESID 13 (S): CB 62.638 62.638 63.202 -0.564 RESID 13 (S): H 8.993 8.993 8.806 0.187 RESID 14 (S): N 118.714 118.714 118.040 0.674 RESID 14 (S): HA 4.322 4.322 4.372 -0.050 RESID 14 (S): C 176.411 176.411 176.329 0.082 RESID 14 (S): CA 61.717 61.717 61.556 0.161 RESID 14 (S): CB 62.554 62.554 63.200 -0.646 RESID 14 (S): H 8.499 8.499 7.869 0.630 RESID 15 (I): N 122.822 122.822 120.435 2.387 RESID 15 (I): HA 3.972 3.972 3.934 0.038 RESID 15 (I): C 177.786 177.786 177.653 0.133 RESID 15 (I): CA 60.784 60.784 62.129 -1.345 RESID 15 (I): CB 36.016 36.016 37.038 -1.022 RESID 15 (I): H 7.011 7.011 7.646 -0.635 RESID 16 (R): N 116.580 116.580 120.412 -3.832 RESID 16 (R): HA 3.711 3.711 4.154 -0.443 RESID 16 (R): C 177.336 177.336 178.398 -1.062 RESID 16 (R): CA 61.632 61.632 59.681 1.951 RESID 16 (R): CB 30.520 30.520 30.193 0.327 RESID 16 (R): H 7.370 7.370 8.417 -1.047 RESID 17 (W): N 116.893 116.893 121.870 -4.977 RESID 17 (W): HA 4.481 4.481 4.331 0.150 RESID 17 (W): C 178.394 178.394 178.207 0.187 RESID 17 (W): CA 60.482 60.482 61.472 -0.990 RESID 17 (W): CB 29.372 29.372 29.174 0.198 RESID 17 (W): H 8.020 8.020 8.497 -0.477 RESID 18 (V): N 116.799 116.799 115.749 1.050 RESID 18 (V): HA 3.662 3.662 2.555 1.107 RESID 18 (V): C 179.161 179.161 177.634 1.527 RESID 18 (V): CA 65.858 65.858 65.047 0.811 RESID 18 (V): CB 31.792 31.792 30.937 0.855 RESID 18 (V): H 8.085 8.085 7.381 0.704 RESID 19 (L): N 119.595 119.595 120.610 -1.015 RESID 19 (L): HA 4.083 4.083 3.770 0.313 RESID 19 (L): C 177.759 177.759 178.804 -1.045 RESID 19 (L): CA 57.971 57.971 57.712 0.259 RESID 19 (L): CB 41.863 41.863 41.576 0.287 RESID 19 (L): H 8.035 8.035 7.258 0.777 RESID 20 (E): N 120.318 120.318 119.106 1.212 RESID 20 (E): HA 4.007 4.007 3.826 0.181 RESID 20 (E): C 178.500 178.500 179.184 -0.684 RESID 20 (E): CA 60.567 60.567 59.416 1.151 RESID 20 (E): CB 29.073 29.073 29.348 -0.275 RESID 20 (E): H 8.417 8.417 7.927 0.490 RESID 21 (R): N 115.981 115.981 118.004 -2.023 RESID 21 (R): HA 3.898 3.898 3.901 -0.003 RESID 21 (R): C 179.769 179.769 177.962 1.807 RESID 21 (R): CA 58.491 58.491 58.749 -0.258 RESID 21 (R): CB 29.966 29.966 29.846 0.120 RESID 21 (R): H 7.579 7.579 7.817 -0.238 RESID 22 (A): N 122.267 122.267 121.233 1.034 RESID 22 (A): HA 4.110 4.110 4.187 -0.077 RESID 22 (A): C 180.456 180.456 179.753 0.703 RESID 22 (A): CA 54.643 54.643 54.320 0.323 RESID 22 (A): CB 19.225 19.225 18.672 0.553 RESID 22 (A): H 7.933 7.933 7.593 0.340 RESID 23 (L): N 118.139 118.139 119.425 -1.286 RESID 23 (L): HA 4.005 4.005 3.855 0.150 RESID 23 (L): C 178.843 178.843 179.395 -0.552 RESID 23 (L): CA 57.765 57.765 57.835 -0.070 RESID 23 (L): CB 39.919 39.919 41.326 -1.407 RESID 23 (L): H 8.855 8.855 8.277 0.578 RESID 24 (A): N 122.164 122.164 119.556 2.608 RESID 24 (A): HA 4.665 4.665 4.064 0.601 RESID 24 (A): C 183.206 183.206 179.216 3.990 RESID 24 (A): CA 54.812 54.812 54.245 0.567 RESID 24 (A): CB 17.820 17.820 18.438 -0.618 RESID 24 (A): H 8.238 8.238 8.017 0.221 RESID 25 (G): N 106.903 106.903 104.727 2.176 RESID 25 (G): C 174.375 174.375 174.592 -0.217 RESID 25 (G): CA 46.550 46.550 45.394 1.156 RESID 25 (G): H 7.907 7.907 7.432 0.475 RESID 26 (A): N 121.832 121.832 122.063 -0.231 RESID 26 (A): HA 4.505 4.505 4.572 -0.067 RESID 26 (A): CA 51.585 51.585 50.919 0.666 RESID 26 (A): CB 18.799 18.799 19.987 -1.188 RESID 26 (A): H 7.316 7.316 7.617 -0.301 RESID 27 (G): N 106.146 106.146 107.057 -0.911 RESID 27 (G): C 174.057 174.057 174.827 -0.770 RESID 27 (G): CA 45.333 45.333 45.568 -0.235 RESID 27 (G): H 7.868 7.868 7.648 0.220 RESID 28 (L): N 120.273 120.273 120.261 0.012 RESID 28 (L): HA 4.575 4.575 4.358 0.217 RESID 28 (L): C 175.988 175.988 177.311 -1.323 RESID 28 (L): CA 53.881 53.881 54.399 -0.518 RESID 28 (L): CB 42.540 42.540 42.407 0.133 RESID 28 (L): H 7.659 7.659 7.572 0.087 RESID 29 (T): N 118.173 118.173 118.629 -0.456 RESID 29 (T): HA 4.346 4.346 4.167 0.179 RESID 29 (T): C 173.344 173.344 173.696 -0.352 RESID 29 (T): CA 62.598 62.598 63.815 -1.216 RESID 29 (T): CB 69.423 69.423 68.945 0.478 RESID 29 (T): H 8.562 8.562 8.183 0.379 RESID 30 (C): N 128.450 128.450 128.878 -0.428 RESID 30 (C): HA 6.012 6.012 4.788 1.224 RESID 30 (C): C 173.978 173.978 173.708 0.270 RESID 30 (C): CA 56.424 56.424 57.455 -1.031 RESID 30 (C): CB 29.615 29.615 27.802 1.813 RESID 30 (C): H 9.035 9.035 8.802 0.233 RESID 31 (T): N 126.377 126.377 125.889 0.488 RESID 31 (T): HA 4.442 4.442 4.497 -0.055 RESID 31 (T): C 172.683 172.683 172.619 0.064 RESID 31 (T): CA 61.956 61.956 61.576 0.380 RESID 31 (T): CB 70.624 70.624 71.030 -0.406 RESID 31 (T): H 8.510 8.510 8.503 0.007 RESID 32 (T): N 115.988 115.988 114.511 1.477 RESID 32 (T): HA 5.454 5.454 4.937 0.517 RESID 32 (T): C 172.259 172.259 172.080 0.179 RESID 32 (T): CA 59.101 59.101 59.205 -0.104 RESID 32 (T): CB 71.173 71.173 71.609 -0.436 RESID 32 (T): H 8.301 8.301 7.806 0.495 RESID 33 (F): N 117.690 117.690 118.560 -0.870 RESID 33 (F): HA 4.723 4.723 4.832 -0.109 RESID 33 (F): C 174.507 174.507 174.967 -0.460 RESID 33 (F): CA 56.504 56.504 56.639 -0.135 RESID 33 (F): CB 43.589 43.589 40.927 2.662 RESID 33 (F): H 8.834 8.834 7.983 0.851 RESID 34 (E): N 118.296 118.296 118.866 -0.570 RESID 34 (E): HA 4.451 4.451 4.236 0.215 RESID 34 (E): C 174.957 174.957 175.531 -0.574 RESID 34 (E): CA 56.661 56.661 58.302 -1.641 RESID 34 (E): CB 31.792 31.792 30.791 1.001 RESID 34 (E): H 9.096 9.096 8.608 0.488 RESID 35 (N): N 108.486 108.486 111.756 -3.270 RESID 35 (N): HA 4.960 4.960 4.942 0.017 RESID 35 (N): C 175.353 175.353 176.555 -1.202 RESID 35 (N): CA 52.364 52.364 51.599 0.765 RESID 35 (N): CB 40.932 40.932 41.473 -0.541 RESID 35 (N): H 7.286 7.286 7.648 -0.362 RESID 36 (G): N 105.329 105.329 107.963 -2.634 RESID 36 (G): C 174.586 174.586 175.500 -0.914 RESID 36 (G): CA 47.533 47.533 47.425 0.108 RESID 36 (G): H 9.369 9.369 8.888 0.481 RESID 37 (N): N 120.396 120.396 117.969 2.427 RESID 37 (N): HA 4.362 4.362 4.303 0.059 RESID 37 (N): C 178.791 178.791 177.330 1.461 RESID 37 (N): CA 56.843 56.843 56.362 0.481 RESID 37 (N): CB 37.716 37.716 38.194 -0.478 RESID 37 (N): H 8.440 8.440 8.334 0.106 RESID 38 (E): N 119.334 119.334 119.317 0.017 RESID 38 (E): HA 4.058 4.058 3.949 0.109 RESID 38 (E): C 179.372 179.372 178.881 0.491 RESID 38 (E): CA 58.790 58.790 59.188 -0.398 RESID 38 (E): CB 30.692 30.692 29.744 0.948 RESID 38 (E): H 8.063 8.063 7.788 0.275 RESID 39 (V): N 119.047 119.047 120.088 -1.041 RESID 39 (V): HA 2.599 2.599 2.470 0.129 RESID 39 (V): C 176.807 176.807 177.745 -0.938 RESID 39 (V): CA 65.222 65.222 65.622 -0.400 RESID 39 (V): CB 31.078 31.078 31.320 -0.242 RESID 39 (V): H 6.844 6.844 7.205 -0.361 RESID 40 (L): N 118.385 118.385 119.748 -1.363 RESID 40 (L): HA 3.929 3.929 3.913 0.016 RESID 40 (L): C 179.584 179.584 178.958 0.626 RESID 40 (L): CA 57.943 57.943 58.028 -0.085 RESID 40 (L): CB 40.932 40.932 40.668 0.264 RESID 40 (L): H 7.715 7.715 7.624 0.091 RESID 41 (A): N 120.091 120.091 120.329 -0.238 RESID 41 (A): HA 4.158 4.158 3.885 0.273 RESID 41 (A): C 180.562 180.562 179.281 1.281 RESID 41 (A): CA 54.717 54.717 54.976 -0.259 RESID 41 (A): CB 17.853 17.853 17.855 -0.002 RESID 41 (A): H 7.671 7.671 7.782 -0.111 RESID 42 (A): N 122.650 122.650 120.526 2.124 RESID 42 (A): HA 4.221 4.221 4.263 -0.042 RESID 42 (A): C 180.166 180.166 179.636 0.530 RESID 42 (A): CA 54.974 54.974 54.015 0.959 RESID 42 (A): CB 19.488 19.488 18.175 1.313 RESID 42 (A): H 7.573 7.573 7.217 0.356 RESID 43 (L): N 119.321 119.321 121.729 -2.408 RESID 43 (L): HA 5.260 5.260 4.526 0.734 RESID 43 (L): C 177.389 177.389 179.820 -2.431 RESID 43 (L): CA 55.446 55.446 58.121 -2.675 RESID 43 (L): CB 42.879 42.879 41.808 1.071 RESID 43 (L): H 8.289 8.289 8.429 -0.140 RESID 44 (A): N 118.995 118.995 120.011 -1.016 RESID 44 (A): HA 4.232 4.232 4.066 0.166 RESID 44 (A): C 178.738 178.738 179.273 -0.535 RESID 44 (A): CA 54.353 54.353 54.741 -0.388 RESID 44 (A): CB 18.674 18.674 18.544 0.130 RESID 44 (A): H 7.307 7.307 7.989 -0.682 RESID 45 (S): N 108.530 108.530 113.389 -4.859 RESID 45 (S): HA 4.761 4.761 4.333 0.428 RESID 45 (S): C 173.344 173.344 175.296 -1.952 RESID 45 (S): CA 58.682 58.682 60.291 -1.609 RESID 45 (S): CB 65.446 65.446 63.917 1.529 RESID 45 (S): H 7.772 7.772 8.002 -0.230 RESID 46 (K): N 122.965 122.965 117.496 5.469 RESID 46 (K): HA 4.608 4.608 4.561 0.047 RESID 46 (K): C 172.815 172.815 174.201 -1.386 RESID 46 (K): CA 55.601 55.601 55.347 0.254 RESID 46 (K): CB 36.399 36.399 35.529 0.870 RESID 46 (K): H 8.096 8.096 8.599 -0.503 RESID 47 (T): N 111.524 111.524 114.366 -2.842 RESID 47 (T): HA 4.307 4.307 4.456 -0.149 RESID 47 (T): CA 57.896 57.896 58.552 -0.656 RESID 47 (T): CB 70.570 70.570 68.989 1.581 RESID 47 (T): H 7.708 7.708 8.115 -0.407 RESID 48 (P): HA 3.944 3.944 3.784 0.160 RESID 48 (P): C 173.079 173.079 175.789 -2.710 RESID 48 (P): CA 60.922 60.922 62.082 -1.160 RESID 48 (P): CB 30.353 30.353 32.177 -1.824 RESID 49 (D): N 115.001 115.001 119.390 -4.389 RESID 49 (D): HA 4.460 4.460 4.641 -0.181 RESID 49 (D): C 175.591 175.591 176.164 -0.573 RESID 49 (D): CA 56.504 56.504 55.728 0.776 RESID 49 (D): CB 42.625 42.625 42.810 -0.185 RESID 49 (D): H 8.535 8.535 8.343 0.192 RESID 50 (V): N 111.832 111.832 117.912 -6.080 RESID 50 (V): HA 4.316 4.316 4.175 0.141 RESID 50 (V): C 171.572 171.572 174.582 -3.010 RESID 50 (V): CA 60.398 60.398 61.303 -0.905 RESID 50 (V): CB 34.650 34.650 32.067 2.583 RESID 50 (V): H 7.194 7.194 7.314 -0.120 RESID 51 (L): N 127.785 127.785 126.791 0.994 RESID 51 (L): HA 5.376 5.376 5.036 0.340 RESID 51 (L): C 173.264 173.264 175.231 -1.967 RESID 51 (L): CA 53.137 53.137 54.243 -1.107 RESID 51 (L): CB 46.680 46.680 44.389 2.291 RESID 51 (L): H 8.049 8.049 8.452 -0.403 RESID 52 (L): N 128.943 128.943 125.465 3.478 RESID 52 (L): HA 5.312 5.312 5.118 0.194 RESID 52 (L): C 174.692 174.692 176.843 -2.151 RESID 52 (L): CA 54.313 54.313 53.221 1.092 RESID 52 (L): CB 43.961 43.961 40.925 3.036 RESID 52 (L): H 9.278 9.278 7.922 1.356 RESID 53 (S): N 116.717 116.717 118.574 -1.857 RESID 53 (S): HA 5.395 5.395 4.254 1.141 RESID 53 (S): C 173.608 173.608 173.389 0.219 RESID 53 (S): CA 56.226 56.226 59.153 -2.927 RESID 53 (S): CB 65.753 65.753 64.278 1.475 RESID 53 (S): H 9.256 9.256 7.816 1.440 RESID 54 (D): N 127.909 127.909 125.470 2.439 RESID 54 (D): HA 5.622 5.622 5.448 0.174 RESID 54 (D): C 175.723 175.723 175.872 -0.149 RESID 54 (D): CA 53.268 53.268 53.186 0.082 RESID 54 (D): CB 44.386 44.386 43.849 0.537 RESID 54 (D): H 8.219 8.219 8.677 -0.458 RESID 55 (I): N 117.015 117.015 119.594 -2.579 RESID 55 (I): HA 4.116 4.116 4.466 -0.350 RESID 55 (I): C 176.913 176.913 174.319 2.594 RESID 55 (I): CA 65.290 65.290 59.221 6.069 RESID 55 (I): CB 38.487 38.487 36.588 1.899 RESID 55 (I): H 7.812 7.812 8.017 -0.205 RESID 56 (R): N 117.365 117.365 119.973 -2.608 RESID 56 (R): HA 4.379 4.379 4.474 -0.095 RESID 56 (R): C 172.788 172.788 174.025 -1.237 RESID 56 (R): CA 57.034 57.034 56.195 0.839 RESID 56 (R): CB 27.600 27.600 29.527 -1.927 RESID 56 (R): H 8.991 8.991 8.003 0.988 RESID 57 (M): N 129.539 129.539 117.454 12.085 RESID 57 (M): HA 4.767 4.767 5.050 -0.283 RESID 57 (M): CA 53.641 53.641 52.412 1.229 RESID 57 (M): CB 36.484 36.484 34.508 1.976 RESID 57 (M): H 7.501 7.501 7.709 -0.208 RESID 58 (P): HA 4.379 4.379 4.522 -0.143 RESID 58 (P): C 177.495 177.495 175.610 1.885 RESID 58 (P): CA 63.104 63.104 63.494 -0.390 RESID 58 (P): CB 31.922 31.922 30.008 1.914 RESID 59 (G): N 112.312 112.312 110.402 1.910 RESID 59 (G): C 173.793 173.793 173.132 0.661 RESID 59 (G): CA 46.430 46.430 45.858 0.572 RESID 59 (G): H 8.656 8.656 8.642 0.014 RESID 60 (M): N 124.343 124.343 119.579 4.764 RESID 60 (M): HA 4.344 4.344 4.753 -0.409 RESID 60 (M): C 174.190 174.190 174.383 -0.193 RESID 60 (M): CA 55.871 55.871 55.714 0.157 RESID 60 (M): CB 34.955 34.955 34.036 0.919 RESID 60 (M): H 7.778 7.778 8.449 -0.671 RESID 61 (D): N 124.993 124.993 114.932 10.061 RESID 61 (D): HA 4.870 4.870 4.722 0.148 RESID 61 (D): C 176.966 176.966 175.067 1.899 RESID 61 (D): CA 53.490 53.490 53.746 -0.256 RESID 61 (D): CB 42.347 42.347 41.249 1.098 RESID 61 (D): H 8.378 8.378 7.855 0.523 RESID 62 (G): N 105.163 105.163 104.864 0.299 RESID 62 (G): C 175.935 175.935 175.808 0.127 RESID 62 (G): CA 46.755 46.755 45.341 1.414 RESID 62 (G): H 10.153 10.153 8.626 1.527 RESID 63 (L): N 120.509 120.509 123.322 -2.813 RESID 63 (L): HA 4.293 4.293 4.262 0.031 RESID 63 (L): C 179.293 179.293 178.046 1.247 RESID 63 (L): CA 57.148 57.148 57.116 0.032 RESID 63 (L): CB 40.053 40.053 41.892 -1.839 RESID 63 (L): H 8.119 8.119 7.512 0.607 RESID 64 (A): N 126.234 126.234 122.094 4.140 RESID 64 (A): HA 4.112 4.112 4.036 0.076 RESID 64 (A): C 181.223 181.223 179.072 2.151 RESID 64 (A): CA 54.802 54.802 54.911 -0.109 RESID 64 (A): CB 18.133 18.133 18.211 -0.078 RESID 64 (A): H 8.303 8.303 8.544 -0.241 RESID 65 (L): N 120.067 120.067 117.922 2.145 RESID 65 (L): HA 4.044 4.044 4.271 -0.227 RESID 65 (L): C 177.548 177.548 178.027 -0.479 RESID 65 (L): CA 58.197 58.197 57.425 0.772 RESID 65 (L): CB 41.727 41.727 42.646 -0.919 RESID 65 (L): H 8.398 8.398 7.870 0.528 RESID 66 (L): N 120.890 120.890 120.075 0.815 RESID 66 (L): HA 3.848 3.848 4.046 -0.198 RESID 66 (L): C 177.230 177.230 178.455 -1.225 RESID 66 (L): CA 58.736 58.736 57.459 1.277 RESID 66 (L): CB 41.803 41.803 41.812 -0.009 RESID 66 (L): H 8.203 8.203 7.463 0.740 RESID 67 (K): N 116.919 116.919 118.083 -1.164 RESID 67 (K): HA 4.004 4.004 4.048 -0.044 RESID 67 (K): C 179.452 179.452 178.517 0.935 RESID 67 (K): CA 59.733 59.733 58.741 0.992 RESID 67 (K): CB 32.415 32.415 32.296 0.119 RESID 67 (K): H 7.667 7.667 8.421 -0.754 RESID 68 (Q): N 116.851 116.851 118.890 -2.039 RESID 68 (Q): HA 4.046 4.046 4.103 -0.057 RESID 68 (Q): C 179.319 179.319 178.207 1.112 RESID 68 (Q): CA 58.820 58.820 58.747 0.073 RESID 68 (Q): CB 28.660 28.660 29.470 -0.810 RESID 68 (Q): H 7.677 7.677 7.337 0.340 RESID 69 (I): N 120.670 120.670 115.431 5.239 RESID 69 (I): HA 3.564 3.564 3.796 -0.232 RESID 69 (I): C 177.786 177.786 177.699 0.087 RESID 69 (I): CA 65.381 65.381 64.304 1.077 RESID 69 (I): CB 37.186 37.186 37.650 -0.464 RESID 69 (I): H 8.918 8.918 7.840 1.078 RESID 70 (K): N 118.002 118.002 117.210 0.792 RESID 70 (K): HA 3.936 3.936 4.193 -0.257 RESID 70 (K): C 177.944 177.944 177.933 0.011 RESID 70 (K): CA 57.351 57.351 58.017 -0.666 RESID 70 (K): CB 31.440 31.440 32.106 -0.666 RESID 70 (K): H 8.592 8.592 7.537 1.055 RESID 71 (Q): N 114.891 114.891 117.316 -2.425 RESID 71 (Q): HA 4.063 4.063 4.183 -0.120 RESID 71 (Q): C 177.019 177.019 177.152 -0.133 RESID 71 (Q): CA 58.007 58.007 57.402 0.605 RESID 71 (Q): CB 29.168 29.168 29.318 -0.150 RESID 71 (Q): H 7.266 7.266 7.535 -0.269 RESID 72 (R): N 116.364 116.364 118.184 -1.820 RESID 72 (R): HA 4.130 4.130 4.209 -0.079 RESID 72 (R): C 175.803 175.803 176.139 -0.336 RESID 72 (R): CA 57.174 57.174 57.323 -0.149 RESID 72 (R): CB 32.638 32.638 31.983 0.655 RESID 72 (R): H 7.254 7.254 8.208 -0.954 RESID 73 (H): N 116.981 116.981 113.999 2.982 RESID 73 (H): HA 4.994 4.994 4.986 0.008 RESID 73 (H): CA 53.252 53.252 53.221 0.031 RESID 73 (H): CB 31.026 31.026 29.996 1.030 RESID 73 (H): H 8.828 8.828 7.370 1.458 RESID 74 (P): HA 4.435 4.435 4.431 0.004 RESID 74 (P): C 178.156 178.156 176.938 1.218 RESID 74 (P): CA 65.284 65.284 64.192 1.092 RESID 74 (P): CB 32.130 32.130 31.775 0.355 RESID 75 (M): N 114.676 114.676 116.660 -1.984 RESID 75 (M): HA 4.587 4.587 4.323 0.264 RESID 75 (M): C 176.067 176.067 175.917 0.150 RESID 75 (M): CA 54.304 54.304 55.909 -1.605 RESID 75 (M): CB 31.623 31.623 32.839 -1.216 RESID 75 (M): H 8.648 8.648 7.914 0.734 RESID 76 (L): N 125.720 125.720 116.942 8.778 RESID 76 (L): HA 4.293 4.293 4.675 -0.382 RESID 76 (L): CA 53.472 53.472 51.808 1.664 RESID 76 (L): CB 43.540 43.540 42.305 1.235 RESID 76 (L): H 7.342 7.342 7.394 -0.052 RESID 77 (P): HA 4.440 4.440 4.535 -0.095 RESID 77 (P): C 175.062 175.062 176.111 -1.049 RESID 77 (P): CA 62.841 62.841 62.402 0.439 RESID 77 (P): CB 31.903 31.903 32.748 -0.845 RESID 78 (V): N 123.116 123.116 117.412 5.704 RESID 78 (V): HA 5.093 5.093 4.316 0.777 RESID 78 (V): C 175.776 175.776 174.448 1.328 RESID 78 (V): CA 60.083 60.083 61.641 -1.558 RESID 78 (V): CB 34.245 34.245 35.942 -1.697 RESID 78 (V): H 8.369 8.369 8.263 0.106 RESID 79 (I): N 129.166 129.166 122.615 6.551 RESID 79 (I): HA 4.499 4.499 4.585 -0.086 RESID 79 (I): C 174.295 174.295 174.942 -0.647 RESID 79 (I): CA 60.030 60.030 59.922 0.108 RESID 79 (I): CB 40.222 40.222 41.589 -1.367 RESID 79 (I): H 9.436 9.436 7.927 1.509 RESID 80 (I): N 128.234 128.234 125.520 2.714 RESID 80 (I): HA 5.253 5.253 4.351 0.902 RESID 80 (I): C 173.449 173.449 174.353 -0.904 RESID 80 (I): CA 56.265 56.265 60.059 -3.794 RESID 80 (I): CB 38.176 38.176 37.846 0.330 RESID 80 (I): H 7.920 7.920 8.165 -0.245 RESID 81 (M): N 124.079 124.079 128.036 -3.957 RESID 81 (M): HA 5.489 5.489 4.722 0.767 RESID 81 (M): C 173.820 173.820 173.736 0.084 RESID 81 (M): CA 52.889 52.889 54.961 -2.072 RESID 81 (M): CB 36.663 36.663 35.172 1.491 RESID 81 (M): H 9.028 9.028 8.367 0.661 RESID 82 (T): N 108.434 108.434 118.475 -10.041 RESID 82 (T): HA 5.134 5.134 4.527 0.607 RESID 82 (T): C 172.550 172.550 171.906 0.644 RESID 82 (T): CA 60.642 60.642 61.161 -0.519 RESID 82 (T): CB 68.843 68.843 70.745 -1.902 RESID 82 (T): H 7.098 7.098 8.168 -1.070 RESID 83 (A): N 128.991 128.991 123.597 5.394 RESID 83 (A): HA 4.678 4.678 4.661 0.017 RESID 83 (A): C 177.812 177.812 178.176 -0.364 RESID 83 (A): CA 52.457 52.457 50.051 2.406 RESID 83 (A): CB 19.396 19.396 20.543 -1.147 RESID 83 (A): H 8.590 8.590 8.345 0.245 RESID 84 (H): N 121.904 121.904 115.863 6.041 RESID 84 (H): HA 4.576 4.576 4.253 0.323 RESID 84 (H): C 175.512 175.512 175.653 -0.141 RESID 84 (H): CA 56.674 56.674 57.856 -1.182 RESID 84 (H): CB 29.589 29.589 29.374 0.215 RESID 84 (H): H 8.865 8.865 8.151 0.714 RESID 85 (S): N 114.679 114.679 116.527 -1.848 RESID 85 (S): HA 4.303 4.303 4.533 -0.230 RESID 85 (S): C 174.560 174.560 174.453 0.107 RESID 85 (S): CA 58.970 58.970 59.689 -0.719 RESID 85 (S): CB 62.829 62.829 63.422 -0.593 RESID 85 (S): H 8.016 8.016 7.787 0.229 RESID 86 (D): N 122.325 122.325 121.522 0.803 RESID 86 (D): HA 4.761 4.761 4.447 0.314 RESID 86 (D): C 176.094 176.094 177.379 -1.285 RESID 86 (D): CA 53.627 53.627 56.220 -2.593 RESID 86 (D): CB 40.942 40.942 40.116 0.826 RESID 86 (D): H 8.054 8.054 8.935 -0.881 RESID 87 (L): N 122.041 122.041 120.006 2.035 RESID 87 (L): HA 4.069 4.069 4.024 0.045 RESID 87 (L): C 177.892 177.892 177.228 0.664 RESID 87 (L): CA 57.182 57.182 57.273 -0.091 RESID 87 (L): CB 42.015 42.015 41.840 0.174 RESID 87 (L): H 8.005 8.005 7.391 0.614 RESID 88 (D): N 118.050 118.050 120.470 -2.420 RESID 88 (D): HA 4.370 4.370 4.224 0.146 RESID 88 (D): C 178.103 178.103 178.019 0.084 RESID 88 (D): CA 56.342 56.342 56.952 -0.610 RESID 88 (D): CB 40.280 40.280 39.491 0.789 RESID 88 (D): H 8.243 8.243 8.418 -0.175 RESID 89 (A): N 122.780 122.780 121.618 1.162 RESID 89 (A): HA 4.038 4.038 4.126 -0.088 RESID 89 (A): C 178.526 178.526 178.749 -0.223 RESID 89 (A): CA 54.655 54.655 54.096 0.559 RESID 89 (A): CB 18.809 18.809 18.318 0.491 RESID 89 (A): H 7.890 7.890 7.721 0.169 RESID 90 (A): N 120.040 120.040 120.766 -0.726 RESID 90 (A): HA 3.254 3.254 3.751 -0.497 RESID 90 (A): C 178.976 178.976 179.283 -0.307 RESID 90 (A): CA 55.050 55.050 54.635 0.415 RESID 90 (A): CB 17.725 17.725 18.293 -0.568 RESID 90 (A): H 7.513 7.513 7.841 -0.328 RESID 91 (V): N 116.635 116.635 117.574 -0.939 RESID 91 (V): HA 3.637 3.637 3.875 -0.238 RESID 91 (V): C 178.632 178.632 177.663 0.969 RESID 91 (V): CA 65.971 65.971 66.445 -0.474 RESID 91 (V): CB 31.623 31.623 32.085 -0.462 RESID 91 (V): H 7.877 7.877 7.497 0.380 RESID 92 (S): N 115.439 115.439 116.047 -0.608 RESID 92 (S): HA 4.215 4.215 4.018 0.197 RESID 92 (S): C 175.961 175.961 176.610 -0.649 RESID 92 (S): CA 61.401 61.401 61.681 -0.280 RESID 92 (S): CB 62.966 62.966 62.980 -0.014 RESID 92 (S): H 7.912 7.912 7.564 0.348 RESID 93 (A): N 122.647 122.647 123.470 -0.823 RESID 93 (A): HA 3.786 3.786 3.968 -0.182 RESID 93 (A): C 179.293 179.293 179.697 -0.404 RESID 93 (A): CA 55.172 55.172 54.615 0.556 RESID 93 (A): CB 17.161 17.161 17.944 -0.783 RESID 93 (A): H 8.199 8.199 8.175 0.024 RESID 94 (Y): N 117.796 117.796 117.708 0.088 RESID 94 (Y): HA 4.283 4.283 4.200 0.083 RESID 94 (Y): C 179.954 179.954 178.265 1.689 RESID 94 (Y): CA 61.216 61.216 61.526 -0.311 RESID 94 (Y): CB 37.716 37.716 37.753 -0.037 RESID 94 (Y): H 8.065 8.065 7.613 0.452 RESID 95 (Q): N 120.057 120.057 115.996 4.061 RESID 95 (Q): HA 4.005 4.005 4.119 -0.114 RESID 95 (Q): C 177.680 177.680 177.501 0.179 RESID 95 (Q): CA 58.471 58.471 58.127 0.344 RESID 95 (Q): CB 28.334 28.334 27.769 0.565 RESID 95 (Q): H 8.513 8.513 7.918 0.595 RESID 96 (Q): N 115.323 115.323 116.773 -1.450 RESID 96 (Q): HA 4.321 4.321 4.389 -0.068 RESID 96 (Q): C 175.538 175.538 176.000 -0.462 RESID 96 (Q): CA 55.379 55.379 55.872 -0.493 RESID 96 (Q): CB 28.915 28.915 29.967 -1.052 RESID 96 (Q): H 7.774 7.774 7.623 0.151 RESID 97 (G): N 104.173 104.173 105.817 -1.644 RESID 97 (G): C 175.168 175.168 173.968 1.200 RESID 97 (G): CA 45.491 45.491 44.577 0.914 RESID 97 (G): H 7.576 7.576 7.322 0.254 RESID 98 (A): N 123.484 123.484 120.445 3.039 RESID 98 (A): HA 4.266 4.266 4.136 0.130 RESID 98 (A): C 176.067 176.067 176.582 -0.515 RESID 98 (A): CA 53.008 53.008 52.512 0.496 RESID 98 (A): CB 18.556 18.556 19.895 -1.339 RESID 98 (A): H 8.358 8.358 7.678 0.680 RESID 99 (F): N 123.551 123.551 120.603 2.948 RESID 99 (F): HA 4.259 4.259 4.532 -0.273 RESID 99 (F): C 175.432 175.432 175.449 -0.017 RESID 99 (F): CA 60.274 60.274 58.696 1.578 RESID 99 (F): CB 40.375 40.375 40.611 -0.236 RESID 99 (F): H 9.477 9.477 8.604 0.873 RESID 100 (D): N 110.678 110.678 114.672 -3.994 RESID 100 (D): HA 4.547 4.547 4.751 -0.204 RESID 100 (D): C 173.053 173.053 173.743 -0.690 RESID 100 (D): CA 52.527 52.527 54.222 -1.695 RESID 100 (D): CB 44.789 44.789 43.286 1.503 RESID 100 (D): H 7.683 7.683 7.829 -0.146 RESID 101 (Y): N 122.174 122.174 121.852 0.322 RESID 101 (Y): HA 5.425 5.425 5.283 0.142 RESID 101 (Y): C 172.550 172.550 174.354 -1.804 RESID 101 (Y): CA 55.865 55.865 56.146 -0.281 RESID 101 (Y): CB 41.760 41.760 39.406 2.354 RESID 101 (Y): H 9.874 9.874 8.651 1.223 RESID 102 (L): N 129.337 129.337 129.777 -0.440 RESID 102 (L): HA 4.677 4.677 4.639 0.038 RESID 102 (L): CA 50.418 50.418 50.660 -0.242 RESID 102 (L): CB 45.066 45.066 43.488 1.578 RESID 102 (L): H 8.974 8.974 8.017 0.957 RESID 103 (P): HA 4.552 4.552 4.402 0.150 RESID 103 (P): C 176.067 176.067 175.471 0.596 RESID 103 (P): CA 61.951 61.951 62.284 -0.333 RESID 103 (P): CB 31.829 31.829 32.320 -0.491 RESID 104 (K): N 118.403 118.403 119.922 -1.519 RESID 104 (K): HA 4.459 4.459 5.023 -0.564 RESID 104 (K): CA 53.204 53.204 53.378 -0.174 RESID 104 (K): CB 34.500 34.500 31.848 2.652 RESID 104 (K): H 8.013 8.013 8.120 -0.107 RESID 105 (P): HA 4.258 4.258 4.513 -0.255 RESID 105 (P): C 174.930 174.930 176.058 -1.128 RESID 105 (P): CA 62.213 62.213 63.092 -0.879 RESID 105 (P): CB 34.151 34.151 31.915 2.236 RESID 106 (F): N 116.796 116.796 120.219 -3.423 RESID 106 (F): HA 5.169 5.169 4.746 0.423 RESID 106 (F): C 175.194 175.194 174.494 0.700 RESID 106 (F): CA 53.244 53.244 55.543 -2.299 RESID 106 (F): CB 40.477 40.477 40.964 -0.487 RESID 106 (F): H 7.399 7.399 7.604 -0.205 RESID 107 (D): N 122.212 122.212 122.591 -0.379 RESID 107 (D): HA 4.823 4.823 4.864 -0.041 RESID 107 (D): C 177.812 177.812 177.539 0.273 RESID 107 (D): CA 53.392 53.392 53.382 0.010 RESID 107 (D): CB 42.455 42.455 41.358 1.097 RESID 107 (D): H 9.047 9.047 8.588 0.459 RESID 108 (I): N 127.963 127.963 122.103 5.860 RESID 108 (I): HA 3.949 3.949 3.898 0.051 RESID 108 (I): C 176.226 176.226 176.449 -0.223 RESID 108 (I): CA 63.105 63.105 63.734 -0.629 RESID 108 (I): CB 37.665 37.665 37.082 0.583 RESID 108 (I): H 8.898 8.898 8.430 0.468 RESID 109 (D): N 119.804 119.804 120.482 -0.678 RESID 109 (D): HA 4.393 4.393 4.349 0.044 RESID 109 (D): C 179.848 179.848 179.054 0.794 RESID 109 (D): CA 57.483 57.483 58.063 -0.580 RESID 109 (D): CB 39.986 39.986 40.149 -0.163 RESID 109 (D): H 8.098 8.098 8.587 -0.489 RESID 110 (E): N 121.667 121.667 119.151 2.516 RESID 110 (E): HA 4.085 4.085 4.316 -0.231 RESID 110 (E): C 178.976 178.976 178.084 0.892 RESID 110 (E): CA 58.790 58.790 58.054 0.736 RESID 110 (E): CB 29.330 29.330 29.770 -0.440 RESID 110 (E): H 8.059 8.059 7.991 0.068 RESID 111 (A): N 122.208 122.208 123.221 -1.013 RESID 111 (A): HA 3.758 3.758 4.201 -0.443 RESID 111 (A): C 178.605 178.605 179.458 -0.853 RESID 111 (A): CA 55.320 55.320 55.093 0.227 RESID 111 (A): CB 18.174 18.174 18.563 -0.389 RESID 111 (A): H 7.903 7.903 7.684 0.219 RESID 112 (V): N 116.429 116.429 118.167 -1.738 RESID 112 (V): HA 3.194 3.194 3.625 -0.431 RESID 112 (V): C 177.230 177.230 177.912 -0.682 RESID 112 (V): CA 67.154 67.154 67.235 -0.081 RESID 112 (V): CB 31.538 31.538 31.251 0.287 RESID 112 (V): H 8.032 8.032 8.667 -0.635 RESID 113 (A): N 120.198 120.198 119.981 0.217 RESID 113 (A): HA 4.159 4.159 4.225 -0.066 RESID 113 (A): C 180.589 180.589 179.118 1.471 RESID 113 (A): CA 54.902 54.902 54.022 0.880 RESID 113 (A): CB 17.980 17.980 18.836 -0.856 RESID 113 (A): H 7.723 7.723 7.871 -0.148 RESID 114 (L): N 120.742 120.742 120.148 0.594 RESID 114 (L): HA 4.102 4.102 4.195 -0.093 RESID 114 (L): C 178.605 178.605 178.290 0.315 RESID 114 (L): CA 58.181 58.181 57.285 0.896 RESID 114 (L): CB 42.032 42.032 42.087 -0.055 RESID 114 (L): H 7.928 7.928 7.419 0.509 RESID 115 (V): N 119.478 119.478 118.110 1.368 RESID 115 (V): HA 3.250 3.250 3.446 -0.196 RESID 115 (V): C 177.548 177.548 177.597 -0.049 RESID 115 (V): CA 67.168 67.168 67.421 -0.253 RESID 115 (V): CB 30.760 30.760 31.671 -0.911 RESID 115 (V): H 7.846 7.846 8.425 -0.579 RESID 116 (E): N 117.570 117.570 117.279 0.291 RESID 116 (E): HA 3.809 3.809 4.068 -0.259 RESID 116 (E): C 179.557 179.557 178.181 1.376 RESID 116 (E): CA 59.974 59.974 58.311 1.663 RESID 116 (E): CB 29.084 29.084 28.891 0.193 RESID 116 (E): H 8.462 8.462 7.820 0.642 RESID 117 (R): N 120.263 120.263 120.373 -0.110 RESID 117 (R): HA 4.109 4.109 4.050 0.059 RESID 117 (R): C 178.500 178.500 177.347 1.153 RESID 117 (R): CA 59.411 59.411 59.479 -0.068 RESID 117 (R): CB 30.414 30.414 30.227 0.187 RESID 117 (R): H 8.090 8.090 7.579 0.511 RESID 118 (A): N 122.157 122.157 118.115 4.042 RESID 118 (A): HA 3.467 3.467 4.227 -0.760 RESID 118 (A): C 178.632 178.632 179.905 -1.273 RESID 118 (A): CA 54.739 54.739 53.462 1.277 RESID 118 (A): CB 18.280 18.280 18.547 -0.267 RESID 118 (A): H 8.005 8.005 7.116 0.889 RESID 119 (I): N 115.429 115.429 120.096 -4.667 RESID 119 (I): HA 3.706 3.706 3.716 -0.010 RESID 119 (I): C 177.442 177.442 177.549 -0.107 RESID 119 (I): CA 63.910 63.910 64.848 -0.938 RESID 119 (I): CB 37.939 37.939 37.770 0.169 RESID 119 (I): H 7.788 7.788 7.424 0.364 RESID 120 (S): N 114.902 114.902 114.171 0.731 RESID 120 (S): HA 4.285 4.285 4.129 0.156 RESID 120 (S): C 175.142 175.142 176.166 -1.024 RESID 120 (S): CA 59.871 59.871 60.820 -0.949 RESID 120 (S): CB 63.522 63.522 63.124 0.398 RESID 120 (S): H 7.881 7.881 8.568 -0.687 RESID 121 (H): N 119.927 119.927 121.585 -1.658 RESID 121 (H): HA 4.439 4.439 4.370 0.069 RESID 121 (H): C 174.957 174.957 176.434 -1.477 RESID 121 (H): CA 57.362 57.362 59.308 -1.946 RESID 121 (H): CB 29.496 29.496 30.405 -0.909 RESID 121 (H): H 7.960 7.960 8.110 -0.150 RESID 122 (Y): N 118.745 118.745 113.776 4.969 RESID 122 (Y): HA 4.455 4.455 4.800 -0.345 RESID 122 (Y): C 175.353 175.353 175.688 -0.335 RESID 122 (Y): CA 58.528 58.528 57.780 0.748 RESID 122 (Y): CB 38.726 38.726 39.611 -0.885 RESID 122 (Y): H 7.776 7.776 7.709 0.067 RESID 123 (Q): N 121.424 121.424 119.271 2.153 RESID 123 (Q): HA 4.294 4.294 4.301 -0.007 RESID 123 (Q): C 174.560 174.560 174.343 0.217 RESID 123 (Q): CA 55.658 55.658 54.109 1.549 RESID 123 (Q): CB 29.877 29.877 31.799 -1.922 RESID 123 (Q): H 7.904 7.904 7.255 0.649 N HA C CA CB H RESID 3 (R): 0.469 -0.147 1.694 0.054 -0.731 0.288 RESID 4 (G): -2.039 ----- -1.972 0.305 ----- -0.283 RESID 5 (I): 0.087 0.719 0.757 -1.466 2.272 1.179 RESID 6 (V): -0.807 0.651 -0.630 -2.643 2.277 0.978 RESID 7 (W): -1.823 0.875 -0.360 -1.171 3.044 0.133 RESID 8 (V): -2.901 0.672 -0.404 -0.134 2.440 0.249 RESID 9 (V): -1.678 0.932 -2.050 -2.233 2.162 0.361 RESID 10 (D): 0.165 -0.334 0.922 2.445 0.119 -0.076 RESID 11 (D): 3.703 -0.200 0.261 1.488 -1.421 0.556 RESID 12 (D): 1.254 -0.054 0.696 -1.017 -1.458 2.557 RESID 13 (S): 2.473 -0.438 0.101 0.287 -0.564 0.187 RESID 14 (S): 0.674 -0.050 0.082 0.161 -0.646 0.630 RESID 15 (I): 2.387 0.038 0.133 -1.345 -1.022 -0.635 RESID 16 (R): -3.832 -0.443 -1.062 1.951 0.327 -1.047 RESID 17 (W): -4.977 0.150 0.187 -0.990 0.198 -0.477 RESID 18 (V): 1.050 1.107 1.527 0.811 0.855 0.704 RESID 19 (L): -1.015 0.313 -1.045 0.259 0.287 0.777 RESID 20 (E): 1.212 0.181 -0.684 1.151 -0.275 0.490 RESID 21 (R): -2.023 -0.003 1.807 -0.258 0.120 -0.238 RESID 22 (A): 1.034 -0.077 0.703 0.323 0.553 0.340 RESID 23 (L): -1.286 0.150 -0.552 -0.070 -1.407 0.578 RESID 24 (A): 2.608 0.601 3.990 0.567 -0.618 0.221 RESID 25 (G): 2.176 ----- -0.217 1.156 ----- 0.475 RESID 26 (A): -0.231 -0.067 ----- 0.666 -1.188 -0.301 RESID 27 (G): -0.911 ----- -0.770 -0.235 ----- 0.220 RESID 28 (L): 0.012 0.217 -1.323 -0.518 0.133 0.087 RESID 29 (T): -0.456 0.179 -0.352 -1.216 0.478 0.379 RESID 30 (C): -0.428 1.224 0.270 -1.031 1.813 0.233 RESID 31 (T): 0.488 -0.055 0.064 0.380 -0.406 0.007 RESID 32 (T): 1.477 0.517 0.179 -0.104 -0.436 0.495 RESID 33 (F): -0.870 -0.109 -0.460 -0.135 2.662 0.851 RESID 34 (E): -0.570 0.215 -0.574 -1.641 1.001 0.488 RESID 35 (N): -3.270 0.017 -1.202 0.765 -0.541 -0.362 RESID 36 (G): -2.634 ----- -0.914 0.108 ----- 0.481 RESID 37 (N): 2.427 0.059 1.461 0.481 -0.478 0.106 RESID 38 (E): 0.017 0.109 0.491 -0.398 0.948 0.275 RESID 39 (V): -1.041 0.129 -0.938 -0.400 -0.242 -0.361 RESID 40 (L): -1.363 0.016 0.626 -0.085 0.264 0.091 RESID 41 (A): -0.238 0.273 1.281 -0.259 -0.002 -0.111 RESID 42 (A): 2.124 -0.042 0.530 0.959 1.313 0.356 RESID 43 (L): -2.408 0.734 -2.431 -2.675 1.071 -0.140 RESID 44 (A): -1.016 0.166 -0.535 -0.388 0.130 -0.682 RESID 45 (S): -4.859 0.428 -1.952 -1.609 1.529 -0.230 RESID 46 (K): 5.469 0.047 -1.386 0.254 0.870 -0.503 RESID 47 (T): -2.842 -0.149 ----- -0.656 1.581 -0.407 RESID 48 (P): ----- 0.160 -2.710 -1.160 -1.824 ----- RESID 49 (D): -4.389 -0.181 -0.573 0.776 -0.185 0.192 RESID 50 (V): -6.080 0.141 -3.010 -0.905 2.583 -0.120 RESID 51 (L): 0.994 0.340 -1.967 -1.107 2.291 -0.403 RESID 52 (L): 3.478 0.194 -2.151 1.092 3.036 1.356 RESID 53 (S): -1.857 1.141 0.219 -2.927 1.475 1.440 RESID 54 (D): 2.439 0.174 -0.149 0.082 0.537 -0.458 RESID 55 (I): -2.579 -0.350 2.594 6.069 1.899 -0.205 RESID 56 (R): -2.608 -0.095 -1.237 0.839 -1.927 0.988 RESID 57 (M): 12.085 -0.283 ----- 1.229 1.976 -0.208 RESID 58 (P): ----- -0.143 1.885 -0.390 1.914 ----- RESID 59 (G): 1.910 ----- 0.661 0.572 ----- 0.014 RESID 60 (M): 4.764 -0.409 -0.193 0.157 0.919 -0.671 RESID 61 (D): 10.061 0.148 1.899 -0.256 1.098 0.523 RESID 62 (G): 0.299 ----- 0.127 1.414 ----- 1.527 RESID 63 (L): -2.813 0.031 1.247 0.032 -1.839 0.607 RESID 64 (A): 4.140 0.076 2.151 -0.109 -0.078 -0.241 RESID 65 (L): 2.145 -0.227 -0.479 0.772 -0.919 0.528 RESID 66 (L): 0.815 -0.198 -1.225 1.277 -0.009 0.740 RESID 67 (K): -1.164 -0.044 0.935 0.992 0.119 -0.754 RESID 68 (Q): -2.039 -0.057 1.112 0.073 -0.810 0.340 RESID 69 (I): 5.239 -0.232 0.087 1.077 -0.464 1.078 RESID 70 (K): 0.792 -0.257 0.011 -0.666 -0.666 1.055 RESID 71 (Q): -2.425 -0.120 -0.133 0.605 -0.150 -0.269 RESID 72 (R): -1.820 -0.079 -0.336 -0.149 0.655 -0.954 RESID 73 (H): 2.982 0.008 ----- 0.031 1.030 1.458 RESID 74 (P): ----- 0.004 1.218 1.092 0.355 ----- RESID 75 (M): -1.984 0.264 0.150 -1.605 -1.216 0.734 RESID 76 (L): 8.778 -0.382 ----- 1.664 1.235 -0.052 RESID 77 (P): ----- -0.095 -1.049 0.439 -0.845 ----- RESID 78 (V): 5.704 0.777 1.328 -1.558 -1.697 0.106 RESID 79 (I): 6.551 -0.086 -0.647 0.108 -1.367 1.509 RESID 80 (I): 2.714 0.902 -0.904 -3.794 0.330 -0.245 RESID 81 (M): -3.957 0.767 0.084 -2.072 1.491 0.661 RESID 82 (T): -10.041 0.607 0.644 -0.519 -1.902 -1.070 RESID 83 (A): 5.394 0.017 -0.364 2.406 -1.147 0.245 RESID 84 (H): 6.041 0.323 -0.141 -1.182 0.215 0.714 RESID 85 (S): -1.848 -0.230 0.107 -0.719 -0.593 0.229 RESID 86 (D): 0.803 0.314 -1.285 -2.593 0.826 -0.881 RESID 87 (L): 2.035 0.045 0.664 -0.091 0.174 0.614 RESID 88 (D): -2.420 0.146 0.084 -0.610 0.789 -0.175 RESID 89 (A): 1.162 -0.088 -0.223 0.559 0.491 0.169 RESID 90 (A): -0.726 -0.497 -0.307 0.415 -0.568 -0.328 RESID 91 (V): -0.939 -0.238 0.969 -0.474 -0.462 0.380 RESID 92 (S): -0.608 0.197 -0.649 -0.280 -0.014 0.348 RESID 93 (A): -0.823 -0.182 -0.404 0.556 -0.783 0.024 RESID 94 (Y): 0.088 0.083 1.689 -0.311 -0.037 0.452 RESID 95 (Q): 4.061 -0.114 0.179 0.344 0.565 0.595 RESID 96 (Q): -1.450 -0.068 -0.462 -0.493 -1.052 0.151 RESID 97 (G): -1.644 ----- 1.200 0.914 ----- 0.254 RESID 98 (A): 3.039 0.130 -0.515 0.496 -1.339 0.680 RESID 99 (F): 2.948 -0.273 -0.017 1.578 -0.236 0.873 RESID 100 (D): -3.994 -0.204 -0.690 -1.695 1.503 -0.146 RESID 101 (Y): 0.322 0.142 -1.804 -0.281 2.354 1.223 RESID 102 (L): -0.440 0.038 ----- -0.242 1.578 0.957 RESID 103 (P): ----- 0.150 0.596 -0.333 -0.491 ----- RESID 104 (K): -1.519 -0.564 ----- -0.174 2.652 -0.107 RESID 105 (P): ----- -0.255 -1.128 -0.879 2.236 ----- RESID 106 (F): -3.423 0.423 0.700 -2.299 -0.487 -0.205 RESID 107 (D): -0.379 -0.041 0.273 0.010 1.097 0.459 RESID 108 (I): 5.860 0.051 -0.223 -0.629 0.583 0.468 RESID 109 (D): -0.678 0.044 0.794 -0.580 -0.163 -0.489 RESID 110 (E): 2.516 -0.231 0.892 0.736 -0.440 0.068 RESID 111 (A): -1.013 -0.443 -0.853 0.227 -0.389 0.219 RESID 112 (V): -1.738 -0.431 -0.682 -0.081 0.287 -0.635 RESID 113 (A): 0.217 -0.066 1.471 0.880 -0.856 -0.148 RESID 114 (L): 0.594 -0.093 0.315 0.896 -0.055 0.509 RESID 115 (V): 1.368 -0.196 -0.049 -0.253 -0.911 -0.579 RESID 116 (E): 0.291 -0.259 1.376 1.663 0.193 0.642 RESID 117 (R): -0.110 0.059 1.153 -0.068 0.187 0.511 RESID 118 (A): 4.042 -0.760 -1.273 1.277 -0.267 0.889 RESID 119 (I): -4.667 -0.010 -0.107 -0.938 0.169 0.364 RESID 120 (S): 0.731 0.156 -1.024 -0.949 0.398 -0.687 RESID 121 (H): -1.658 0.069 -1.477 -1.946 -0.909 -0.150 RESID 122 (Y): 4.969 -0.345 -0.335 0.748 -0.885 0.067 RESID 123 (Q): 2.153 -0.007 0.217 1.549 -1.922 0.649 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 115 Average Difference: -0.317 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 129 Average Difference: -0.075 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 115 Average Difference: 0.040 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 122 Average Difference: 0.073 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 115 Average Difference: -0.232 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 115 Average Difference: -0.229 +/- 0.608 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.684 -0.231 RESID 2 (Q): C 174.930 174.930 175.034 -0.104 RESID 2 (Q): CA 55.627 55.627 55.138 0.489 RESID 2 (Q): CB 29.312 29.312 30.646 -1.334 RESID 3 (R): N 121.349 121.349 119.126 2.223 RESID 3 (R): HA 4.390 4.390 4.148 0.242 RESID 3 (R): C 175.723 175.723 174.227 1.496 RESID 3 (R): CA 56.041 56.041 56.375 -0.334 RESID 3 (R): CB 31.395 31.395 30.443 0.952 RESID 3 (R): H 8.451 8.451 8.480 -0.029 RESID 4 (G): N 107.889 107.889 108.653 -0.764 RESID 4 (G): C 171.122 171.122 172.259 -1.137 RESID 4 (G): CA 45.333 45.333 44.670 0.662 RESID 4 (G): H 8.037 8.037 8.130 -0.093 RESID 5 (I): N 122.674 122.674 120.670 2.004 RESID 5 (I): HA 4.731 4.731 3.961 0.770 RESID 5 (I): C 175.459 175.459 174.503 0.956 RESID 5 (I): CA 60.614 60.614 62.515 -1.901 RESID 5 (I): CB 39.535 39.535 38.072 1.464 RESID 5 (I): H 9.605 9.605 8.320 1.285 RESID 6 (V): N 127.532 127.532 127.627 -0.095 RESID 6 (V): HA 4.892 4.892 4.356 0.536 RESID 6 (V): C 174.110 174.110 174.372 -0.262 RESID 6 (V): CA 59.255 59.255 60.798 -1.543 RESID 6 (V): CB 34.530 34.530 32.240 2.290 RESID 6 (V): H 9.135 9.135 8.177 0.958 RESID 7 (W): N 127.409 127.409 128.164 -0.755 RESID 7 (W): HA 6.447 6.447 5.030 1.417 RESID 7 (W): C 175.089 175.089 174.853 0.236 RESID 7 (W): CA 52.797 52.797 54.764 -1.966 RESID 7 (W): CB 33.255 33.255 30.001 3.254 RESID 7 (W): H 8.544 8.544 8.631 -0.087 RESID 8 (V): N 122.270 122.270 124.892 -2.622 RESID 8 (V): HA 5.135 5.135 4.393 0.742 RESID 8 (V): C 173.820 173.820 174.201 -0.381 RESID 8 (V): CA 60.457 60.457 61.759 -1.302 RESID 8 (V): CB 35.893 35.893 33.237 2.656 RESID 8 (V): H 8.643 8.643 8.232 0.411 RESID 9 (V): N 126.806 126.806 127.694 -0.888 RESID 9 (V): HA 5.192 5.192 4.330 0.862 RESID 9 (V): C 172.550 172.550 173.561 -1.011 RESID 9 (V): CA 58.384 58.384 61.439 -3.055 RESID 9 (V): CB 34.135 34.135 33.217 0.918 RESID 9 (V): H 9.113 9.113 8.107 1.006 RESID 10 (D): N 125.011 125.011 126.499 -1.488 RESID 10 (D): HA 4.554 4.554 5.151 -0.597 RESID 10 (D): C 174.877 174.877 174.134 0.743 RESID 10 (D): CA 55.066 55.066 53.309 1.757 RESID 10 (D): CB 44.131 44.131 43.458 0.673 RESID 10 (D): H 7.881 7.881 8.203 -0.322 RESID 11 (D): N 124.048 124.048 119.918 4.130 RESID 11 (D): HA 4.613 4.613 4.702 -0.089 RESID 11 (D): C 175.089 175.089 174.660 0.429 RESID 11 (D): CA 55.346 55.346 54.061 1.285 RESID 11 (D): CB 39.583 39.583 41.048 -1.465 RESID 11 (D): H 9.166 9.166 8.439 0.727 RESID 12 (D): N 125.165 125.165 121.605 3.560 RESID 12 (D): HA 4.757 4.757 4.811 -0.054 RESID 12 (D): C 176.993 176.993 175.994 0.999 RESID 12 (D): CA 53.112 53.112 54.306 -1.194 RESID 12 (D): CB 41.072 41.072 43.834 -2.762 RESID 12 (D): H 10.290 10.290 7.715 2.575 RESID 13 (S): N 123.818 123.818 119.590 4.228 RESID 13 (S): HA 3.719 3.719 4.161 -0.442 RESID 13 (S): C 176.146 176.146 176.334 -0.188 RESID 13 (S): CA 61.341 61.341 61.615 -0.274 RESID 13 (S): CB 62.638 62.638 63.477 -0.839 RESID 13 (S): H 8.993 8.993 8.802 0.191 RESID 14 (S): N 118.714 118.714 117.580 1.134 RESID 14 (S): HA 4.322 4.322 4.333 -0.011 RESID 14 (S): C 176.411 176.411 175.939 0.472 RESID 14 (S): CA 61.717 61.717 61.604 0.113 RESID 14 (S): CB 62.554 62.554 62.585 -0.031 RESID 14 (S): H 8.499 8.499 8.132 0.367 RESID 15 (I): N 122.822 122.822 119.366 3.456 RESID 15 (I): HA 3.972 3.972 3.750 0.222 RESID 15 (I): C 177.786 177.786 178.160 -0.374 RESID 15 (I): CA 60.784 60.784 63.400 -2.616 RESID 15 (I): CB 36.016 36.016 36.385 -0.369 RESID 15 (I): H 7.011 7.011 8.455 -1.444 RESID 16 (R): N 116.580 116.580 119.131 -2.551 RESID 16 (R): HA 3.711 3.711 4.175 -0.464 RESID 16 (R): C 177.336 177.336 178.660 -1.324 RESID 16 (R): CA 61.632 61.632 59.436 2.196 RESID 16 (R): CB 30.520 30.520 30.108 0.412 RESID 16 (R): H 7.370 7.370 7.585 -0.214 RESID 17 (W): N 116.893 116.893 122.750 -5.857 RESID 17 (W): HA 4.481 4.481 4.334 0.147 RESID 17 (W): C 178.394 178.394 177.977 0.417 RESID 17 (W): CA 60.482 60.482 61.862 -1.380 RESID 17 (W): CB 29.372 29.372 29.435 -0.063 RESID 17 (W): H 8.020 8.020 8.352 -0.332 RESID 18 (V): N 116.799 116.799 116.591 0.208 RESID 18 (V): HA 3.662 3.662 2.639 1.023 RESID 18 (V): C 179.161 179.161 177.839 1.322 RESID 18 (V): CA 65.858 65.858 65.382 0.476 RESID 18 (V): CB 31.792 31.792 30.953 0.839 RESID 18 (V): H 8.085 8.085 8.021 0.064 RESID 19 (L): N 119.595 119.595 120.523 -0.928 RESID 19 (L): HA 4.083 4.083 3.867 0.216 RESID 19 (L): C 177.759 177.759 178.703 -0.944 RESID 19 (L): CA 57.971 57.971 57.657 0.314 RESID 19 (L): CB 41.863 41.863 41.629 0.234 RESID 19 (L): H 8.035 8.035 7.358 0.677 RESID 20 (E): N 120.318 120.318 119.674 0.644 RESID 20 (E): HA 4.007 4.007 3.854 0.153 RESID 20 (E): C 178.500 178.500 179.162 -0.662 RESID 20 (E): CA 60.567 60.567 59.509 1.058 RESID 20 (E): CB 29.073 29.073 29.378 -0.305 RESID 20 (E): H 8.417 8.417 7.787 0.630 RESID 21 (R): N 115.981 115.981 118.224 -2.243 RESID 21 (R): HA 3.898 3.898 3.912 -0.014 RESID 21 (R): C 179.769 179.769 177.907 1.862 RESID 21 (R): CA 58.491 58.491 58.685 -0.194 RESID 21 (R): CB 29.966 29.966 29.973 -0.007 RESID 21 (R): H 7.579 7.579 7.838 -0.259 RESID 22 (A): N 122.267 122.267 121.608 0.659 RESID 22 (A): HA 4.110 4.110 4.197 -0.087 RESID 22 (A): C 180.456 180.456 179.631 0.825 RESID 22 (A): CA 54.643 54.643 54.414 0.229 RESID 22 (A): CB 19.225 19.225 18.681 0.544 RESID 22 (A): H 7.933 7.933 7.615 0.318 RESID 23 (L): N 118.139 118.139 119.637 -1.498 RESID 23 (L): HA 4.005 4.005 3.882 0.123 RESID 23 (L): C 178.843 178.843 179.412 -0.569 RESID 23 (L): CA 57.765 57.765 57.859 -0.094 RESID 23 (L): CB 39.919 39.919 41.428 -1.509 RESID 23 (L): H 8.855 8.855 8.542 0.313 RESID 24 (A): N 122.164 122.164 119.701 2.463 RESID 24 (A): HA 4.665 4.665 4.064 0.602 RESID 24 (A): C 183.206 183.206 179.446 3.760 RESID 24 (A): CA 54.812 54.812 54.414 0.398 RESID 24 (A): CB 17.820 17.820 18.362 -0.542 RESID 24 (A): H 8.238 8.238 7.945 0.293 RESID 25 (G): N 106.903 106.903 105.251 1.652 RESID 25 (G): C 174.375 174.375 175.111 -0.736 RESID 25 (G): CA 46.550 46.550 45.624 0.926 RESID 25 (G): H 7.907 7.907 7.730 0.177 RESID 26 (A): N 121.832 121.832 121.848 -0.016 RESID 26 (A): HA 4.505 4.505 4.585 -0.080 RESID 26 (A): CA 51.585 51.585 51.664 -0.079 RESID 26 (A): CB 18.799 18.799 19.396 -0.597 RESID 26 (A): H 7.316 7.316 7.814 -0.498 RESID 27 (G): N 106.146 106.146 106.944 -0.798 RESID 27 (G): C 174.057 174.057 174.280 -0.223 RESID 27 (G): CA 45.333 45.333 45.194 0.139 RESID 27 (G): H 7.868 7.868 7.874 -0.006 RESID 28 (L): N 120.273 120.273 121.766 -1.493 RESID 28 (L): HA 4.575 4.575 4.135 0.440 RESID 28 (L): C 175.988 175.988 177.000 -1.012 RESID 28 (L): CA 53.881 53.881 54.881 -1.000 RESID 28 (L): CB 42.540 42.540 41.916 0.624 RESID 28 (L): H 7.659 7.659 7.504 0.155 RESID 29 (T): N 118.173 118.173 119.238 -1.065 RESID 29 (T): HA 4.346 4.346 4.188 0.158 RESID 29 (T): C 173.344 173.344 173.839 -0.495 RESID 29 (T): CA 62.598 62.598 63.965 -1.367 RESID 29 (T): CB 69.423 69.423 68.718 0.705 RESID 29 (T): H 8.562 8.562 8.192 0.370 RESID 30 (C): N 128.450 128.450 127.799 0.651 RESID 30 (C): HA 6.012 6.012 4.631 1.381 RESID 30 (C): C 173.978 173.978 173.720 0.258 RESID 30 (C): CA 56.424 56.424 57.802 -1.378 RESID 30 (C): CB 29.615 29.615 28.961 0.654 RESID 30 (C): H 9.035 9.035 8.821 0.214 RESID 31 (T): N 126.377 126.377 124.268 2.109 RESID 31 (T): HA 4.442 4.442 4.616 -0.174 RESID 31 (T): C 172.683 172.683 172.971 -0.288 RESID 31 (T): CA 61.956 61.956 61.479 0.477 RESID 31 (T): CB 70.624 70.624 72.068 -1.444 RESID 31 (T): H 8.510 8.510 8.414 0.096 RESID 32 (T): N 115.988 115.988 113.772 2.216 RESID 32 (T): HA 5.454 5.454 4.841 0.613 RESID 32 (T): C 172.259 172.259 173.027 -0.768 RESID 32 (T): CA 59.101 59.101 60.340 -1.238 RESID 32 (T): CB 71.173 71.173 71.173 -0.000 RESID 32 (T): H 8.301 8.301 7.815 0.486 RESID 33 (F): N 117.690 117.690 122.148 -4.458 RESID 33 (F): HA 4.723 4.723 4.835 -0.112 RESID 33 (F): C 174.507 174.507 176.400 -1.893 RESID 33 (F): CA 56.504 56.504 57.687 -1.183 RESID 33 (F): CB 43.589 43.589 41.508 2.081 RESID 33 (F): H 8.834 8.834 8.853 -0.019 RESID 34 (E): N 118.296 118.296 114.535 3.761 RESID 34 (E): HA 4.451 4.451 4.106 0.345 RESID 34 (E): C 174.957 174.957 175.759 -0.802 RESID 34 (E): CA 56.661 56.661 58.579 -1.918 RESID 34 (E): CB 31.792 31.792 28.502 3.290 RESID 34 (E): H 9.096 9.096 8.957 0.139 RESID 35 (N): N 108.486 108.486 117.565 -9.079 RESID 35 (N): HA 4.960 4.960 4.975 -0.015 RESID 35 (N): C 175.353 175.353 176.593 -1.240 RESID 35 (N): CA 52.364 52.364 51.474 0.890 RESID 35 (N): CB 40.932 40.932 39.651 1.281 RESID 35 (N): H 7.286 7.286 8.052 -0.766 RESID 36 (G): N 105.329 105.329 109.295 -3.966 RESID 36 (G): C 174.586 174.586 175.170 -0.584 RESID 36 (G): CA 47.533 47.533 46.871 0.662 RESID 36 (G): H 9.369 9.369 9.004 0.365 RESID 37 (N): N 120.396 120.396 117.402 2.994 RESID 37 (N): HA 4.362 4.362 4.289 0.073 RESID 37 (N): C 178.791 178.791 176.982 1.809 RESID 37 (N): CA 56.843 56.843 56.018 0.825 RESID 37 (N): CB 37.716 37.716 38.221 -0.505 RESID 37 (N): H 8.440 8.440 8.274 0.166 RESID 38 (E): N 119.334 119.334 119.064 0.270 RESID 38 (E): HA 4.058 4.058 4.145 -0.087 RESID 38 (E): C 179.372 179.372 178.925 0.447 RESID 38 (E): CA 58.790 58.790 59.232 -0.442 RESID 38 (E): CB 30.692 30.692 30.006 0.686 RESID 38 (E): H 8.063 8.063 8.038 0.025 RESID 39 (V): N 119.047 119.047 120.748 -1.701 RESID 39 (V): HA 2.599 2.599 2.439 0.160 RESID 39 (V): C 176.807 176.807 177.937 -1.130 RESID 39 (V): CA 65.222 65.222 65.651 -0.429 RESID 39 (V): CB 31.078 31.078 31.069 0.009 RESID 39 (V): H 6.844 6.844 7.213 -0.369 RESID 40 (L): N 118.385 118.385 121.557 -3.172 RESID 40 (L): HA 3.929 3.929 4.052 -0.123 RESID 40 (L): C 179.584 179.584 178.739 0.845 RESID 40 (L): CA 57.943 57.943 57.907 0.036 RESID 40 (L): CB 40.932 40.932 40.336 0.596 RESID 40 (L): H 7.715 7.715 7.835 -0.120 RESID 41 (A): N 120.091 120.091 120.850 -0.759 RESID 41 (A): HA 4.158 4.158 3.976 0.182 RESID 41 (A): C 180.562 180.562 178.939 1.623 RESID 41 (A): CA 54.717 54.717 54.847 -0.130 RESID 41 (A): CB 17.853 17.853 18.126 -0.273 RESID 41 (A): H 7.671 7.671 7.836 -0.165 RESID 42 (A): N 122.650 122.650 119.525 3.125 RESID 42 (A): HA 4.221 4.221 4.358 -0.137 RESID 42 (A): C 180.166 180.166 179.556 0.610 RESID 42 (A): CA 54.974 54.974 53.996 0.978 RESID 42 (A): CB 19.488 19.488 18.862 0.626 RESID 42 (A): H 7.573 7.573 7.229 0.344 RESID 43 (L): N 119.321 119.321 121.201 -1.880 RESID 43 (L): HA 5.260 5.260 4.625 0.635 RESID 43 (L): C 177.389 177.389 180.158 -2.769 RESID 43 (L): CA 55.446 55.446 57.909 -2.463 RESID 43 (L): CB 42.879 42.879 42.067 0.812 RESID 43 (L): H 8.289 8.289 8.424 -0.135 RESID 44 (A): N 118.995 118.995 119.371 -0.376 RESID 44 (A): HA 4.232 4.232 4.173 0.059 RESID 44 (A): C 178.738 178.738 178.394 0.344 RESID 44 (A): CA 54.353 54.353 54.289 0.064 RESID 44 (A): CB 18.674 18.674 18.509 0.165 RESID 44 (A): H 7.307 7.307 8.046 -0.739 RESID 45 (S): N 108.530 108.530 112.438 -3.908 RESID 45 (S): HA 4.761 4.761 4.484 0.277 RESID 45 (S): C 173.344 173.344 174.982 -1.638 RESID 45 (S): CA 58.682 58.682 59.867 -1.185 RESID 45 (S): CB 65.446 65.446 64.331 1.115 RESID 45 (S): H 7.772 7.772 7.903 -0.131 RESID 46 (K): N 122.965 122.965 119.135 3.830 RESID 46 (K): HA 4.608 4.608 4.570 0.038 RESID 46 (K): C 172.815 172.815 174.306 -1.491 RESID 46 (K): CA 55.601 55.601 55.339 0.262 RESID 46 (K): CB 36.399 36.399 36.412 -0.013 RESID 46 (K): H 8.096 8.096 8.544 -0.448 RESID 47 (T): N 111.524 111.524 114.022 -2.498 RESID 47 (T): HA 4.307 4.307 4.484 -0.177 RESID 47 (T): CA 57.896 57.896 58.471 -0.575 RESID 47 (T): CB 70.570 70.570 68.879 1.691 RESID 47 (T): H 7.708 7.708 8.180 -0.472 RESID 48 (P): HA 3.944 3.944 3.917 0.027 RESID 48 (P): C 173.079 173.079 175.974 -2.895 RESID 48 (P): CA 60.922 60.922 62.067 -1.145 RESID 48 (P): CB 30.353 30.353 32.235 -1.882 RESID 49 (D): N 115.001 115.001 119.801 -4.800 RESID 49 (D): HA 4.460 4.460 4.493 -0.033 RESID 49 (D): C 175.591 175.591 176.203 -0.612 RESID 49 (D): CA 56.504 56.504 56.267 0.237 RESID 49 (D): CB 42.625 42.625 42.255 0.370 RESID 49 (D): H 8.535 8.535 8.111 0.424 RESID 50 (V): N 111.832 111.832 117.428 -5.596 RESID 50 (V): HA 4.316 4.316 4.290 0.026 RESID 50 (V): C 171.572 171.572 174.346 -2.774 RESID 50 (V): CA 60.398 60.398 61.108 -0.710 RESID 50 (V): CB 34.650 34.650 32.890 1.760 RESID 50 (V): H 7.194 7.194 7.532 -0.338 RESID 51 (L): N 127.785 127.785 127.488 0.297 RESID 51 (L): HA 5.376 5.376 5.063 0.313 RESID 51 (L): C 173.264 173.264 175.099 -1.835 RESID 51 (L): CA 53.137 53.137 53.909 -0.772 RESID 51 (L): CB 46.680 46.680 44.873 1.807 RESID 51 (L): H 8.049 8.049 8.292 -0.243 RESID 52 (L): N 128.943 128.943 125.271 3.672 RESID 52 (L): HA 5.312 5.312 5.241 0.071 RESID 52 (L): C 174.692 174.692 176.402 -1.710 RESID 52 (L): CA 54.313 54.313 53.914 0.399 RESID 52 (L): CB 43.961 43.961 42.959 1.002 RESID 52 (L): H 9.278 9.278 8.001 1.277 RESID 53 (S): N 116.717 116.717 118.113 -1.396 RESID 53 (S): HA 5.395 5.395 4.720 0.675 RESID 53 (S): C 173.608 173.608 173.227 0.381 RESID 53 (S): CA 56.226 56.226 57.624 -1.398 RESID 53 (S): CB 65.753 65.753 65.250 0.503 RESID 53 (S): H 9.256 9.256 8.503 0.753 RESID 54 (D): N 127.909 127.909 120.990 6.919 RESID 54 (D): HA 5.622 5.622 5.477 0.145 RESID 54 (D): C 175.723 175.723 176.031 -0.308 RESID 54 (D): CA 53.268 53.268 52.616 0.652 RESID 54 (D): CB 44.386 44.386 43.675 0.712 RESID 54 (D): H 8.219 8.219 8.621 -0.402 RESID 55 (I): N 117.015 117.015 115.843 1.172 RESID 55 (I): HA 4.116 4.116 4.519 -0.403 RESID 55 (I): C 176.913 176.913 175.308 1.605 RESID 55 (I): CA 65.290 65.290 59.756 5.534 RESID 55 (I): CB 38.487 38.487 36.845 1.642 RESID 55 (I): H 7.812 7.812 8.411 -0.599 RESID 56 (R): N 117.365 117.365 121.413 -4.048 RESID 56 (R): HA 4.379 4.379 4.436 -0.057 RESID 56 (R): C 172.788 172.788 174.159 -1.371 RESID 56 (R): CA 57.034 57.034 56.000 1.034 RESID 56 (R): CB 27.600 27.600 29.932 -2.332 RESID 56 (R): H 8.991 8.991 7.955 1.036 RESID 57 (M): N 129.539 129.539 118.350 11.189 RESID 57 (M): HA 4.767 4.767 5.021 -0.254 RESID 57 (M): CA 53.641 53.641 52.539 1.102 RESID 57 (M): CB 36.484 36.484 33.175 3.309 RESID 57 (M): H 7.501 7.501 7.716 -0.215 RESID 58 (P): HA 4.379 4.379 4.491 -0.112 RESID 58 (P): C 177.495 177.495 176.134 1.361 RESID 58 (P): CA 63.104 63.104 63.210 -0.106 RESID 58 (P): CB 31.922 31.922 30.207 1.715 RESID 59 (G): N 112.312 112.312 110.211 2.101 RESID 59 (G): C 173.793 173.793 173.167 0.626 RESID 59 (G): CA 46.430 46.430 45.792 0.638 RESID 59 (G): H 8.656 8.656 8.491 0.165 RESID 60 (M): N 124.343 124.343 119.578 4.765 RESID 60 (M): HA 4.344 4.344 4.557 -0.213 RESID 60 (M): C 174.190 174.190 174.363 -0.173 RESID 60 (M): CA 55.871 55.871 56.295 -0.424 RESID 60 (M): CB 34.955 34.955 33.687 1.268 RESID 60 (M): H 7.778 7.778 8.025 -0.247 RESID 61 (D): N 124.993 124.993 116.350 8.643 RESID 61 (D): HA 4.870 4.870 4.758 0.112 RESID 61 (D): C 176.966 176.966 175.247 1.719 RESID 61 (D): CA 53.490 53.490 53.618 -0.128 RESID 61 (D): CB 42.347 42.347 41.474 0.873 RESID 61 (D): H 8.378 8.378 7.760 0.618 RESID 62 (G): N 105.163 105.163 105.564 -0.401 RESID 62 (G): C 175.935 175.935 175.427 0.508 RESID 62 (G): CA 46.755 46.755 45.155 1.600 RESID 62 (G): H 10.153 10.153 8.577 1.576 RESID 63 (L): N 120.509 120.509 121.331 -0.822 RESID 63 (L): HA 4.293 4.293 4.297 -0.004 RESID 63 (L): C 179.293 179.293 178.184 1.109 RESID 63 (L): CA 57.148 57.148 56.607 0.541 RESID 63 (L): CB 40.053 40.053 41.894 -1.841 RESID 63 (L): H 8.119 8.119 7.891 0.228 RESID 64 (A): N 126.234 126.234 122.132 4.102 RESID 64 (A): HA 4.112 4.112 4.069 0.043 RESID 64 (A): C 181.223 181.223 178.781 2.442 RESID 64 (A): CA 54.802 54.802 54.755 0.047 RESID 64 (A): CB 18.133 18.133 18.061 0.073 RESID 64 (A): H 8.303 8.303 7.695 0.608 RESID 65 (L): N 120.067 120.067 118.196 1.871 RESID 65 (L): HA 4.044 4.044 4.219 -0.175 RESID 65 (L): C 177.548 177.548 178.269 -0.721 RESID 65 (L): CA 58.197 58.197 57.242 0.955 RESID 65 (L): CB 41.727 41.727 42.500 -0.773 RESID 65 (L): H 8.398 8.398 7.866 0.532 RESID 66 (L): N 120.890 120.890 119.583 1.307 RESID 66 (L): HA 3.848 3.848 4.012 -0.164 RESID 66 (L): C 177.230 177.230 178.343 -1.113 RESID 66 (L): CA 58.736 58.736 57.288 1.448 RESID 66 (L): CB 41.803 41.803 41.856 -0.053 RESID 66 (L): H 8.203 8.203 7.563 0.640 RESID 67 (K): N 116.919 116.919 118.300 -1.381 RESID 67 (K): HA 4.004 4.004 3.944 0.060 RESID 67 (K): C 179.452 179.452 178.602 0.850 RESID 67 (K): CA 59.733 59.733 58.865 0.868 RESID 67 (K): CB 32.415 32.415 32.091 0.324 RESID 67 (K): H 7.667 7.667 8.129 -0.462 RESID 68 (Q): N 116.851 116.851 118.845 -1.994 RESID 68 (Q): HA 4.046 4.046 4.047 -0.001 RESID 68 (Q): C 179.319 179.319 178.215 1.104 RESID 68 (Q): CA 58.820 58.820 58.950 -0.130 RESID 68 (Q): CB 28.660 28.660 29.114 -0.454 RESID 68 (Q): H 7.677 7.677 7.461 0.216 RESID 69 (I): N 120.670 120.670 115.946 4.724 RESID 69 (I): HA 3.564 3.564 3.679 -0.115 RESID 69 (I): C 177.786 177.786 178.417 -0.631 RESID 69 (I): CA 65.381 65.381 64.139 1.241 RESID 69 (I): CB 37.186 37.186 37.235 -0.049 RESID 69 (I): H 8.918 8.918 7.497 1.421 RESID 70 (K): N 118.002 118.002 119.379 -1.377 RESID 70 (K): HA 3.936 3.936 4.025 -0.089 RESID 70 (K): C 177.944 177.944 177.981 -0.037 RESID 70 (K): CA 57.351 57.351 58.725 -1.374 RESID 70 (K): CB 31.440 31.440 32.189 -0.749 RESID 70 (K): H 8.592 8.592 7.535 1.057 RESID 71 (Q): N 114.891 114.891 115.281 -0.390 RESID 71 (Q): HA 4.063 4.063 4.209 -0.146 RESID 71 (Q): C 177.019 177.019 177.560 -0.541 RESID 71 (Q): CA 58.007 58.007 56.904 1.103 RESID 71 (Q): CB 29.168 29.168 29.377 -0.209 RESID 71 (Q): H 7.266 7.266 7.605 -0.339 RESID 72 (R): N 116.364 116.364 119.219 -2.855 RESID 72 (R): HA 4.130 4.130 4.089 0.041 RESID 72 (R): C 175.803 175.803 176.264 -0.461 RESID 72 (R): CA 57.174 57.174 57.704 -0.530 RESID 72 (R): CB 32.638 32.638 31.295 1.343 RESID 72 (R): H 7.254 7.254 8.290 -1.036 RESID 73 (H): N 116.981 116.981 113.197 3.784 RESID 73 (H): HA 4.994 4.994 4.975 0.019 RESID 73 (H): CA 53.252 53.252 53.270 -0.018 RESID 73 (H): CB 31.026 31.026 30.006 1.020 RESID 73 (H): H 8.828 8.828 7.464 1.364 RESID 74 (P): HA 4.435 4.435 4.390 0.045 RESID 74 (P): C 178.156 178.156 177.127 1.029 RESID 74 (P): CA 65.284 65.284 64.194 1.090 RESID 74 (P): CB 32.130 32.130 31.919 0.211 RESID 75 (M): N 114.676 114.676 116.432 -1.756 RESID 75 (M): HA 4.587 4.587 4.322 0.265 RESID 75 (M): C 176.067 176.067 176.222 -0.155 RESID 75 (M): CA 54.304 54.304 56.514 -2.209 RESID 75 (M): CB 31.623 31.623 32.753 -1.130 RESID 75 (M): H 8.648 8.648 8.027 0.621 RESID 76 (L): N 125.720 125.720 118.066 7.654 RESID 76 (L): HA 4.293 4.293 4.490 -0.197 RESID 76 (L): CA 53.472 53.472 52.163 1.309 RESID 76 (L): CB 43.540 43.540 41.535 2.005 RESID 76 (L): H 7.342 7.342 7.388 -0.046 RESID 77 (P): HA 4.440 4.440 4.426 0.014 RESID 77 (P): C 175.062 175.062 175.470 -0.408 RESID 77 (P): CA 62.841 62.841 62.592 0.249 RESID 77 (P): CB 31.903 31.903 32.159 -0.256 RESID 78 (V): N 123.116 123.116 119.739 3.377 RESID 78 (V): HA 5.093 5.093 4.344 0.749 RESID 78 (V): C 175.776 175.776 174.486 1.290 RESID 78 (V): CA 60.083 60.083 61.336 -1.253 RESID 78 (V): CB 34.245 34.245 35.982 -1.737 RESID 78 (V): H 8.369 8.369 8.421 -0.052 RESID 79 (I): N 129.166 129.166 121.982 7.184 RESID 79 (I): HA 4.499 4.499 4.727 -0.228 RESID 79 (I): C 174.295 174.295 174.809 -0.514 RESID 79 (I): CA 60.030 60.030 59.997 0.033 RESID 79 (I): CB 40.222 40.222 41.613 -1.391 RESID 79 (I): H 9.436 9.436 7.815 1.621 RESID 80 (I): N 128.234 128.234 125.592 2.642 RESID 80 (I): HA 5.253 5.253 4.334 0.919 RESID 80 (I): C 173.449 173.449 174.528 -1.079 RESID 80 (I): CA 56.265 56.265 60.054 -3.789 RESID 80 (I): CB 38.176 38.176 37.907 0.269 RESID 80 (I): H 7.920 7.920 8.265 -0.345 RESID 81 (M): N 124.079 124.079 127.928 -3.849 RESID 81 (M): HA 5.489 5.489 4.737 0.752 RESID 81 (M): C 173.820 173.820 173.751 0.069 RESID 81 (M): CA 52.889 52.889 54.852 -1.963 RESID 81 (M): CB 36.663 36.663 34.889 1.774 RESID 81 (M): H 9.028 9.028 8.183 0.845 RESID 82 (T): N 108.434 108.434 117.820 -9.386 RESID 82 (T): HA 5.134 5.134 4.520 0.614 RESID 82 (T): C 172.550 172.550 171.985 0.565 RESID 82 (T): CA 60.642 60.642 61.066 -0.424 RESID 82 (T): CB 68.843 68.843 70.546 -1.704 RESID 82 (T): H 7.098 7.098 8.127 -1.029 RESID 83 (A): N 128.991 128.991 122.597 6.394 RESID 83 (A): HA 4.678 4.678 4.803 -0.125 RESID 83 (A): C 177.812 177.812 177.178 0.634 RESID 83 (A): CA 52.457 52.457 51.062 1.395 RESID 83 (A): CB 19.396 19.396 20.860 -1.464 RESID 83 (A): H 8.590 8.590 8.262 0.328 RESID 84 (H): N 121.904 121.904 113.846 8.058 RESID 84 (H): HA 4.576 4.576 4.319 0.257 RESID 84 (H): C 175.512 175.512 176.212 -0.700 RESID 84 (H): CA 56.674 56.674 58.006 -1.332 RESID 84 (H): CB 29.589 29.589 29.699 -0.110 RESID 84 (H): H 8.865 8.865 8.782 0.083 RESID 85 (S): N 114.679 114.679 114.890 -0.211 RESID 85 (S): HA 4.303 4.303 3.953 0.350 RESID 85 (S): C 174.560 174.560 174.052 0.508 RESID 85 (S): CA 58.970 58.970 59.028 -0.058 RESID 85 (S): CB 62.829 62.829 62.999 -0.170 RESID 85 (S): H 8.016 8.016 7.503 0.513 RESID 86 (D): N 122.325 122.325 120.675 1.650 RESID 86 (D): HA 4.761 4.761 4.353 0.408 RESID 86 (D): C 176.094 176.094 177.344 -1.250 RESID 86 (D): CA 53.627 53.627 56.185 -2.558 RESID 86 (D): CB 40.942 40.942 40.099 0.844 RESID 86 (D): H 8.054 8.054 8.601 -0.547 RESID 87 (L): N 122.041 122.041 120.168 1.873 RESID 87 (L): HA 4.069 4.069 3.975 0.094 RESID 87 (L): C 177.892 177.892 177.147 0.745 RESID 87 (L): CA 57.182 57.182 57.295 -0.113 RESID 87 (L): CB 42.015 42.015 41.834 0.180 RESID 87 (L): H 8.005 8.005 7.530 0.475 RESID 88 (D): N 118.050 118.050 120.127 -2.077 RESID 88 (D): HA 4.370 4.370 4.201 0.169 RESID 88 (D): C 178.103 178.103 177.634 0.469 RESID 88 (D): CA 56.342 56.342 56.879 -0.537 RESID 88 (D): CB 40.280 40.280 39.726 0.554 RESID 88 (D): H 8.243 8.243 8.392 -0.149 RESID 89 (A): N 122.780 122.780 120.883 1.897 RESID 89 (A): HA 4.038 4.038 3.943 0.095 RESID 89 (A): C 178.526 178.526 178.844 -0.318 RESID 89 (A): CA 54.655 54.655 54.093 0.562 RESID 89 (A): CB 18.809 18.809 18.552 0.257 RESID 89 (A): H 7.890 7.890 7.644 0.246 RESID 90 (A): N 120.040 120.040 120.809 -0.769 RESID 90 (A): HA 3.254 3.254 3.611 -0.357 RESID 90 (A): C 178.976 178.976 178.984 -0.008 RESID 90 (A): CA 55.050 55.050 54.679 0.371 RESID 90 (A): CB 17.725 17.725 18.166 -0.441 RESID 90 (A): H 7.513 7.513 7.864 -0.351 RESID 91 (V): N 116.635 116.635 117.353 -0.718 RESID 91 (V): HA 3.637 3.637 3.719 -0.082 RESID 91 (V): C 178.632 178.632 177.718 0.914 RESID 91 (V): CA 65.971 65.971 65.988 -0.017 RESID 91 (V): CB 31.623 31.623 31.718 -0.095 RESID 91 (V): H 7.877 7.877 7.370 0.507 RESID 92 (S): N 115.439 115.439 115.137 0.302 RESID 92 (S): HA 4.215 4.215 4.062 0.153 RESID 92 (S): C 175.961 175.961 176.533 -0.572 RESID 92 (S): CA 61.401 61.401 61.323 0.078 RESID 92 (S): CB 62.966 62.966 63.031 -0.065 RESID 92 (S): H 7.912 7.912 7.575 0.337 RESID 93 (A): N 122.647 122.647 123.591 -0.944 RESID 93 (A): HA 3.786 3.786 4.072 -0.286 RESID 93 (A): C 179.293 179.293 179.490 -0.197 RESID 93 (A): CA 55.172 55.172 55.113 0.059 RESID 93 (A): CB 17.161 17.161 17.814 -0.653 RESID 93 (A): H 8.199 8.199 7.894 0.305 RESID 94 (Y): N 117.796 117.796 119.274 -1.478 RESID 94 (Y): HA 4.283 4.283 4.101 0.182 RESID 94 (Y): C 179.954 179.954 178.070 1.884 RESID 94 (Y): CA 61.216 61.216 60.558 0.658 RESID 94 (Y): CB 37.716 37.716 37.789 -0.073 RESID 94 (Y): H 8.065 8.065 7.405 0.660 RESID 95 (Q): N 120.057 120.057 116.165 3.892 RESID 95 (Q): HA 4.005 4.005 4.107 -0.102 RESID 95 (Q): C 177.680 177.680 177.900 -0.220 RESID 95 (Q): CA 58.471 58.471 57.995 0.476 RESID 95 (Q): CB 28.334 28.334 28.301 0.033 RESID 95 (Q): H 8.513 8.513 7.827 0.686 RESID 96 (Q): N 115.323 115.323 118.112 -2.789 RESID 96 (Q): HA 4.321 4.321 4.314 0.007 RESID 96 (Q): C 175.538 175.538 176.594 -1.056 RESID 96 (Q): CA 55.379 55.379 56.199 -0.820 RESID 96 (Q): CB 28.915 28.915 29.562 -0.647 RESID 96 (Q): H 7.774 7.774 7.582 0.192 RESID 97 (G): N 104.173 104.173 105.473 -1.300 RESID 97 (G): C 175.168 175.168 174.020 1.148 RESID 97 (G): CA 45.491 45.491 44.647 0.844 RESID 97 (G): H 7.576 7.576 7.758 -0.182 RESID 98 (A): N 123.484 123.484 122.120 1.364 RESID 98 (A): HA 4.266 4.266 4.227 0.039 RESID 98 (A): C 176.067 176.067 176.610 -0.543 RESID 98 (A): CA 53.008 53.008 53.055 -0.047 RESID 98 (A): CB 18.556 18.556 19.645 -1.089 RESID 98 (A): H 8.358 8.358 7.867 0.491 RESID 99 (F): N 123.551 123.551 120.838 2.713 RESID 99 (F): HA 4.259 4.259 4.692 -0.433 RESID 99 (F): C 175.432 175.432 175.507 -0.075 RESID 99 (F): CA 60.274 60.274 59.231 1.043 RESID 99 (F): CB 40.375 40.375 41.481 -1.107 RESID 99 (F): H 9.477 9.477 8.278 1.199 RESID 100 (D): N 110.678 110.678 115.463 -4.785 RESID 100 (D): HA 4.547 4.547 4.874 -0.327 RESID 100 (D): C 173.053 173.053 173.576 -0.523 RESID 100 (D): CA 52.527 52.527 53.920 -1.393 RESID 100 (D): CB 44.789 44.789 43.212 1.577 RESID 100 (D): H 7.683 7.683 7.876 -0.193 RESID 101 (Y): N 122.174 122.174 121.585 0.589 RESID 101 (Y): HA 5.425 5.425 5.240 0.185 RESID 101 (Y): C 172.550 172.550 174.451 -1.901 RESID 101 (Y): CA 55.865 55.865 56.384 -0.519 RESID 101 (Y): CB 41.760 41.760 39.380 2.380 RESID 101 (Y): H 9.874 9.874 8.659 1.215 RESID 102 (L): N 129.337 129.337 130.752 -1.415 RESID 102 (L): HA 4.677 4.677 4.616 0.061 RESID 102 (L): CA 50.418 50.418 51.025 -0.607 RESID 102 (L): CB 45.066 45.066 42.752 2.314 RESID 102 (L): H 8.974 8.974 7.885 1.089 RESID 103 (P): HA 4.552 4.552 4.362 0.190 RESID 103 (P): C 176.067 176.067 175.501 0.566 RESID 103 (P): CA 61.951 61.951 62.349 -0.397 RESID 103 (P): CB 31.829 31.829 32.362 -0.533 RESID 104 (K): N 118.403 118.403 119.780 -1.377 RESID 104 (K): HA 4.459 4.459 4.981 -0.522 RESID 104 (K): CA 53.204 53.204 53.057 0.147 RESID 104 (K): CB 34.500 34.500 32.264 2.236 RESID 104 (K): H 8.013 8.013 8.198 -0.185 RESID 105 (P): HA 4.258 4.258 4.471 -0.213 RESID 105 (P): C 174.930 174.930 175.999 -1.069 RESID 105 (P): CA 62.213 62.213 63.089 -0.876 RESID 105 (P): CB 34.151 34.151 31.945 2.206 RESID 106 (F): N 116.796 116.796 120.439 -3.643 RESID 106 (F): HA 5.169 5.169 4.751 0.418 RESID 106 (F): C 175.194 175.194 174.474 0.720 RESID 106 (F): CA 53.244 53.244 55.680 -2.436 RESID 106 (F): CB 40.477 40.477 40.553 -0.076 RESID 106 (F): H 7.399 7.399 7.490 -0.091 RESID 107 (D): N 122.212 122.212 122.525 -0.313 RESID 107 (D): HA 4.823 4.823 4.924 -0.101 RESID 107 (D): C 177.812 177.812 177.705 0.107 RESID 107 (D): CA 53.392 53.392 52.827 0.565 RESID 107 (D): CB 42.455 42.455 41.426 1.029 RESID 107 (D): H 9.047 9.047 8.611 0.436 RESID 108 (I): N 127.963 127.963 122.604 5.359 RESID 108 (I): HA 3.949 3.949 4.075 -0.126 RESID 108 (I): C 176.226 176.226 177.231 -1.005 RESID 108 (I): CA 63.105 63.105 64.022 -0.917 RESID 108 (I): CB 37.665 37.665 37.482 0.183 RESID 108 (I): H 8.898 8.898 8.613 0.285 RESID 109 (D): N 119.804 119.804 121.071 -1.267 RESID 109 (D): HA 4.393 4.393 4.324 0.069 RESID 109 (D): C 179.848 179.848 178.745 1.103 RESID 109 (D): CA 57.483 57.483 57.738 -0.255 RESID 109 (D): CB 39.986 39.986 40.653 -0.667 RESID 109 (D): H 8.098 8.098 8.072 0.026 RESID 110 (E): N 121.667 121.667 118.819 2.848 RESID 110 (E): HA 4.085 4.085 4.317 -0.232 RESID 110 (E): C 178.976 178.976 178.190 0.786 RESID 110 (E): CA 58.790 58.790 58.285 0.505 RESID 110 (E): CB 29.330 29.330 29.990 -0.660 RESID 110 (E): H 8.059 8.059 8.028 0.031 RESID 111 (A): N 122.208 122.208 122.929 -0.721 RESID 111 (A): HA 3.758 3.758 4.156 -0.398 RESID 111 (A): C 178.605 178.605 179.350 -0.745 RESID 111 (A): CA 55.320 55.320 54.928 0.392 RESID 111 (A): CB 18.174 18.174 18.498 -0.324 RESID 111 (A): H 7.903 7.903 7.625 0.278 RESID 112 (V): N 116.429 116.429 118.789 -2.360 RESID 112 (V): HA 3.194 3.194 3.571 -0.378 RESID 112 (V): C 177.230 177.230 177.654 -0.424 RESID 112 (V): CA 67.154 67.154 67.105 0.049 RESID 112 (V): CB 31.538 31.538 31.603 -0.065 RESID 112 (V): H 8.032 8.032 8.614 -0.582 RESID 113 (A): N 120.198 120.198 119.526 0.672 RESID 113 (A): HA 4.159 4.159 4.246 -0.087 RESID 113 (A): C 180.589 180.589 178.870 1.719 RESID 113 (A): CA 54.902 54.902 53.912 0.990 RESID 113 (A): CB 17.980 17.980 18.882 -0.902 RESID 113 (A): H 7.723 7.723 7.970 -0.247 RESID 114 (L): N 120.742 120.742 120.120 0.622 RESID 114 (L): HA 4.102 4.102 4.274 -0.172 RESID 114 (L): C 178.605 178.605 178.270 0.335 RESID 114 (L): CA 58.181 58.181 57.360 0.821 RESID 114 (L): CB 42.032 42.032 42.177 -0.145 RESID 114 (L): H 7.928 7.928 7.346 0.582 RESID 115 (V): N 119.478 119.478 117.726 1.752 RESID 115 (V): HA 3.250 3.250 3.543 -0.293 RESID 115 (V): C 177.548 177.548 177.966 -0.418 RESID 115 (V): CA 67.168 67.168 67.031 0.137 RESID 115 (V): CB 30.760 30.760 31.259 -0.499 RESID 115 (V): H 7.846 7.846 8.497 -0.651 RESID 116 (E): N 117.570 117.570 117.316 0.254 RESID 116 (E): HA 3.809 3.809 4.157 -0.348 RESID 116 (E): C 179.557 179.557 178.609 0.948 RESID 116 (E): CA 59.974 59.974 58.288 1.686 RESID 116 (E): CB 29.084 29.084 28.928 0.155 RESID 116 (E): H 8.462 8.462 7.871 0.591 RESID 117 (R): N 120.263 120.263 120.610 -0.347 RESID 117 (R): HA 4.109 4.109 4.050 0.059 RESID 117 (R): C 178.500 178.500 178.491 0.009 RESID 117 (R): CA 59.411 59.411 59.682 -0.272 RESID 117 (R): CB 30.414 30.414 30.238 0.176 RESID 117 (R): H 8.090 8.090 7.631 0.459 RESID 118 (A): N 122.157 122.157 119.828 2.329 RESID 118 (A): HA 3.467 3.467 4.257 -0.790 RESID 118 (A): C 178.632 178.632 179.136 -0.504 RESID 118 (A): CA 54.739 54.739 54.107 0.632 RESID 118 (A): CB 18.280 18.280 18.156 0.124 RESID 118 (A): H 8.005 8.005 7.291 0.714 RESID 119 (I): N 115.429 115.429 119.647 -4.218 RESID 119 (I): HA 3.706 3.706 3.691 0.015 RESID 119 (I): C 177.442 177.442 178.790 -1.348 RESID 119 (I): CA 63.910 63.910 65.150 -1.240 RESID 119 (I): CB 37.939 37.939 37.816 0.122 RESID 119 (I): H 7.788 7.788 7.398 0.390 RESID 120 (S): N 114.902 114.902 115.497 -0.595 RESID 120 (S): HA 4.285 4.285 4.123 0.162 RESID 120 (S): C 175.142 175.142 176.660 -1.518 RESID 120 (S): CA 59.871 59.871 61.825 -1.954 RESID 120 (S): CB 63.522 63.522 62.825 0.697 RESID 120 (S): H 7.881 7.881 8.686 -0.805 RESID 121 (H): N 119.927 119.927 120.691 -0.764 RESID 121 (H): HA 4.439 4.439 4.200 0.239 RESID 121 (H): C 174.957 174.957 175.347 -0.390 RESID 121 (H): CA 57.362 57.362 58.452 -1.090 RESID 121 (H): CB 29.496 29.496 29.690 -0.194 RESID 121 (H): H 7.960 7.960 7.594 0.366 RESID 122 (Y): N 118.745 118.745 118.007 0.738 RESID 122 (Y): HA 4.455 4.455 4.705 -0.250 RESID 122 (Y): C 175.353 175.353 174.868 0.485 RESID 122 (Y): CA 58.528 58.528 56.790 1.738 RESID 122 (Y): CB 38.726 38.726 37.857 0.869 RESID 122 (Y): H 7.776 7.776 7.986 -0.210 RESID 123 (Q): N 121.424 121.424 119.369 2.055 RESID 123 (Q): HA 4.294 4.294 4.222 0.072 RESID 123 (Q): C 174.560 174.560 174.972 -0.412 RESID 123 (Q): CA 55.658 55.658 56.006 -0.348 RESID 123 (Q): CB 29.877 29.877 29.468 0.409 RESID 123 (Q): H 7.904 7.904 7.927 -0.023 N HA C CA CB H RESID 3 (R): 2.223 0.242 1.496 -0.334 0.952 -0.029 RESID 4 (G): -0.764 ----- -1.137 0.662 ----- -0.093 RESID 5 (I): 2.004 0.770 0.956 -1.901 1.464 1.285 RESID 6 (V): -0.095 0.536 -0.262 -1.543 2.290 0.958 RESID 7 (W): -0.755 1.417 0.236 -1.966 3.254 -0.087 RESID 8 (V): -2.622 0.742 -0.381 -1.302 2.656 0.411 RESID 9 (V): -0.888 0.862 -1.011 -3.055 0.918 1.006 RESID 10 (D): -1.488 -0.597 0.743 1.757 0.673 -0.322 RESID 11 (D): 4.130 -0.089 0.429 1.285 -1.465 0.727 RESID 12 (D): 3.560 -0.054 0.999 -1.194 -2.762 2.575 RESID 13 (S): 4.228 -0.442 -0.188 -0.274 -0.839 0.191 RESID 14 (S): 1.134 -0.011 0.472 0.113 -0.031 0.367 RESID 15 (I): 3.456 0.222 -0.374 -2.616 -0.369 -1.444 RESID 16 (R): -2.551 -0.464 -1.324 2.196 0.412 -0.214 RESID 17 (W): -5.857 0.147 0.417 -1.380 -0.063 -0.332 RESID 18 (V): 0.208 1.023 1.322 0.476 0.839 0.064 RESID 19 (L): -0.928 0.216 -0.944 0.314 0.234 0.677 RESID 20 (E): 0.644 0.153 -0.662 1.058 -0.305 0.630 RESID 21 (R): -2.243 -0.014 1.862 -0.194 -0.007 -0.259 RESID 22 (A): 0.659 -0.087 0.825 0.229 0.544 0.318 RESID 23 (L): -1.498 0.123 -0.569 -0.094 -1.509 0.313 RESID 24 (A): 2.463 0.602 3.760 0.398 -0.542 0.293 RESID 25 (G): 1.652 ----- -0.736 0.926 ----- 0.177 RESID 26 (A): -0.016 -0.080 ----- -0.079 -0.597 -0.498 RESID 27 (G): -0.798 ----- -0.223 0.139 ----- -0.006 RESID 28 (L): -1.493 0.440 -1.012 -1.000 0.624 0.155 RESID 29 (T): -1.065 0.158 -0.495 -1.367 0.705 0.370 RESID 30 (C): 0.651 1.381 0.258 -1.378 0.654 0.214 RESID 31 (T): 2.109 -0.174 -0.288 0.477 -1.444 0.096 RESID 32 (T): 2.216 0.613 -0.768 -1.238 -0.000 0.486 RESID 33 (F): -4.458 -0.112 -1.893 -1.183 2.081 -0.019 RESID 34 (E): 3.761 0.345 -0.802 -1.918 3.290 0.139 RESID 35 (N): -9.079 -0.015 -1.240 0.890 1.281 -0.766 RESID 36 (G): -3.966 ----- -0.584 0.662 ----- 0.365 RESID 37 (N): 2.994 0.073 1.809 0.825 -0.505 0.166 RESID 38 (E): 0.270 -0.087 0.447 -0.442 0.686 0.025 RESID 39 (V): -1.701 0.160 -1.130 -0.429 0.009 -0.369 RESID 40 (L): -3.172 -0.123 0.845 0.036 0.596 -0.120 RESID 41 (A): -0.759 0.182 1.623 -0.130 -0.273 -0.165 RESID 42 (A): 3.125 -0.137 0.610 0.978 0.626 0.344 RESID 43 (L): -1.880 0.635 -2.769 -2.463 0.812 -0.135 RESID 44 (A): -0.376 0.059 0.344 0.064 0.165 -0.739 RESID 45 (S): -3.908 0.277 -1.638 -1.185 1.115 -0.131 RESID 46 (K): 3.830 0.038 -1.491 0.262 -0.013 -0.448 RESID 47 (T): -2.498 -0.177 ----- -0.575 1.691 -0.472 RESID 48 (P): ----- 0.027 -2.895 -1.145 -1.882 ----- RESID 49 (D): -4.800 -0.033 -0.612 0.237 0.370 0.424 RESID 50 (V): -5.596 0.026 -2.774 -0.710 1.760 -0.338 RESID 51 (L): 0.297 0.313 -1.835 -0.772 1.807 -0.243 RESID 52 (L): 3.672 0.071 -1.710 0.399 1.002 1.277 RESID 53 (S): -1.396 0.675 0.381 -1.398 0.503 0.753 RESID 54 (D): 6.919 0.145 -0.308 0.652 0.712 -0.402 RESID 55 (I): 1.172 -0.403 1.605 5.534 1.642 -0.599 RESID 56 (R): -4.048 -0.057 -1.371 1.034 -2.332 1.036 RESID 57 (M): 11.189 -0.254 ----- 1.102 3.309 -0.215 RESID 58 (P): ----- -0.112 1.361 -0.106 1.715 ----- RESID 59 (G): 2.101 ----- 0.626 0.638 ----- 0.165 RESID 60 (M): 4.765 -0.213 -0.173 -0.424 1.268 -0.247 RESID 61 (D): 8.643 0.112 1.719 -0.128 0.873 0.618 RESID 62 (G): -0.401 ----- 0.508 1.600 ----- 1.576 RESID 63 (L): -0.822 -0.004 1.109 0.541 -1.841 0.228 RESID 64 (A): 4.102 0.043 2.442 0.047 0.073 0.608 RESID 65 (L): 1.871 -0.175 -0.721 0.955 -0.773 0.532 RESID 66 (L): 1.307 -0.164 -1.113 1.448 -0.053 0.640 RESID 67 (K): -1.381 0.060 0.850 0.868 0.324 -0.462 RESID 68 (Q): -1.994 -0.001 1.104 -0.130 -0.454 0.216 RESID 69 (I): 4.724 -0.115 -0.631 1.241 -0.049 1.421 RESID 70 (K): -1.377 -0.089 -0.037 -1.374 -0.749 1.057 RESID 71 (Q): -0.390 -0.146 -0.541 1.103 -0.209 -0.339 RESID 72 (R): -2.855 0.041 -0.461 -0.530 1.343 -1.036 RESID 73 (H): 3.784 0.019 ----- -0.018 1.020 1.364 RESID 74 (P): ----- 0.045 1.029 1.090 0.211 ----- RESID 75 (M): -1.756 0.265 -0.155 -2.209 -1.130 0.621 RESID 76 (L): 7.654 -0.197 ----- 1.309 2.005 -0.046 RESID 77 (P): ----- 0.014 -0.408 0.249 -0.256 ----- RESID 78 (V): 3.377 0.749 1.290 -1.253 -1.737 -0.052 RESID 79 (I): 7.184 -0.228 -0.514 0.033 -1.391 1.621 RESID 80 (I): 2.642 0.919 -1.079 -3.789 0.269 -0.345 RESID 81 (M): -3.849 0.752 0.069 -1.963 1.774 0.845 RESID 82 (T): -9.386 0.614 0.565 -0.424 -1.704 -1.029 RESID 83 (A): 6.394 -0.125 0.634 1.395 -1.464 0.328 RESID 84 (H): 8.058 0.257 -0.700 -1.332 -0.110 0.083 RESID 85 (S): -0.211 0.350 0.508 -0.058 -0.170 0.513 RESID 86 (D): 1.650 0.408 -1.250 -2.558 0.844 -0.547 RESID 87 (L): 1.873 0.094 0.745 -0.113 0.180 0.475 RESID 88 (D): -2.077 0.169 0.469 -0.537 0.554 -0.149 RESID 89 (A): 1.897 0.095 -0.318 0.562 0.257 0.246 RESID 90 (A): -0.769 -0.357 -0.008 0.371 -0.441 -0.351 RESID 91 (V): -0.718 -0.082 0.914 -0.017 -0.095 0.507 RESID 92 (S): 0.302 0.153 -0.572 0.078 -0.065 0.337 RESID 93 (A): -0.944 -0.286 -0.197 0.059 -0.653 0.305 RESID 94 (Y): -1.478 0.182 1.884 0.658 -0.073 0.660 RESID 95 (Q): 3.892 -0.102 -0.220 0.476 0.033 0.686 RESID 96 (Q): -2.789 0.007 -1.056 -0.820 -0.647 0.192 RESID 97 (G): -1.300 ----- 1.148 0.844 ----- -0.182 RESID 98 (A): 1.364 0.039 -0.543 -0.047 -1.089 0.491 RESID 99 (F): 2.713 -0.433 -0.075 1.043 -1.107 1.199 RESID 100 (D): -4.785 -0.327 -0.523 -1.393 1.577 -0.193 RESID 101 (Y): 0.589 0.185 -1.901 -0.519 2.380 1.215 RESID 102 (L): -1.415 0.061 ----- -0.607 2.314 1.089 RESID 103 (P): ----- 0.190 0.566 -0.397 -0.533 ----- RESID 104 (K): -1.377 -0.522 ----- 0.147 2.236 -0.185 RESID 105 (P): ----- -0.213 -1.069 -0.876 2.206 ----- RESID 106 (F): -3.643 0.418 0.720 -2.436 -0.076 -0.091 RESID 107 (D): -0.313 -0.101 0.107 0.565 1.029 0.436 RESID 108 (I): 5.359 -0.126 -1.005 -0.917 0.183 0.285 RESID 109 (D): -1.267 0.069 1.103 -0.255 -0.667 0.026 RESID 110 (E): 2.848 -0.232 0.786 0.505 -0.660 0.031 RESID 111 (A): -0.721 -0.398 -0.745 0.392 -0.324 0.278 RESID 112 (V): -2.360 -0.378 -0.424 0.049 -0.065 -0.582 RESID 113 (A): 0.672 -0.087 1.719 0.990 -0.902 -0.247 RESID 114 (L): 0.622 -0.172 0.335 0.821 -0.145 0.582 RESID 115 (V): 1.752 -0.293 -0.418 0.137 -0.499 -0.651 RESID 116 (E): 0.254 -0.348 0.948 1.686 0.155 0.591 RESID 117 (R): -0.347 0.059 0.009 -0.272 0.176 0.459 RESID 118 (A): 2.329 -0.790 -0.504 0.632 0.124 0.714 RESID 119 (I): -4.218 0.015 -1.348 -1.240 0.122 0.390 RESID 120 (S): -0.595 0.162 -1.518 -1.954 0.697 -0.805 RESID 121 (H): -0.764 0.239 -0.390 -1.090 -0.194 0.366 RESID 122 (Y): 0.738 -0.250 0.485 1.738 0.869 -0.210 RESID 123 (Q): 2.055 0.072 -0.412 -0.348 0.409 -0.023 DATA CS_STAT_INFO N RMS: 3.371 ppm Count: 115 Average Difference: -0.340 +/- 3.368 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 129 Average Difference: -0.079 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 115 Average Difference: 0.064 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 122 Average Difference: 0.131 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 115 Average Difference: -0.263 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 115 Average Difference: -0.205 +/- 0.612 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.575 -0.122 RESID 2 (Q): C 174.930 174.930 173.580 1.350 RESID 2 (Q): CA 55.627 55.627 56.479 -0.852 RESID 2 (Q): CB 29.312 29.312 30.483 -1.171 RESID 3 (R): N 121.349 121.349 123.544 -2.195 RESID 3 (R): HA 4.390 4.390 4.616 -0.226 RESID 3 (R): C 175.723 175.723 173.850 1.873 RESID 3 (R): CA 56.041 56.041 56.346 -0.305 RESID 3 (R): CB 31.395 31.395 32.251 -0.856 RESID 3 (R): H 8.451 8.451 8.350 0.101 RESID 4 (G): N 107.889 107.889 107.664 0.225 RESID 4 (G): C 171.122 171.122 172.711 -1.589 RESID 4 (G): CA 45.333 45.333 44.733 0.600 RESID 4 (G): H 8.037 8.037 8.316 -0.279 RESID 5 (I): N 122.674 122.674 121.107 1.567 RESID 5 (I): HA 4.731 4.731 3.973 0.758 RESID 5 (I): C 175.459 175.459 175.344 0.115 RESID 5 (I): CA 60.614 60.614 62.791 -2.178 RESID 5 (I): CB 39.535 39.535 38.466 1.069 RESID 5 (I): H 9.605 9.605 8.196 1.409 RESID 6 (V): N 127.532 127.532 126.604 0.928 RESID 6 (V): HA 4.892 4.892 4.334 0.558 RESID 6 (V): C 174.110 174.110 174.466 -0.356 RESID 6 (V): CA 59.255 59.255 61.467 -2.212 RESID 6 (V): CB 34.530 34.530 33.856 0.674 RESID 6 (V): H 9.135 9.135 8.137 0.998 RESID 7 (W): N 127.409 127.409 127.968 -0.559 RESID 7 (W): HA 6.447 6.447 5.043 1.404 RESID 7 (W): C 175.089 175.089 175.177 -0.088 RESID 7 (W): CA 52.797 52.797 53.984 -1.187 RESID 7 (W): CB 33.255 33.255 30.734 2.521 RESID 7 (W): H 8.544 8.544 8.108 0.436 RESID 8 (V): N 122.270 122.270 122.958 -0.688 RESID 8 (V): HA 5.135 5.135 4.478 0.657 RESID 8 (V): C 173.820 173.820 173.832 -0.012 RESID 8 (V): CA 60.457 60.457 61.438 -0.981 RESID 8 (V): CB 35.893 35.893 34.210 1.683 RESID 8 (V): H 8.643 8.643 8.374 0.269 RESID 9 (V): N 126.806 126.806 128.398 -1.592 RESID 9 (V): HA 5.192 5.192 4.238 0.954 RESID 9 (V): C 172.550 172.550 173.845 -1.295 RESID 9 (V): CA 58.384 58.384 61.919 -3.534 RESID 9 (V): CB 34.135 34.135 32.284 1.851 RESID 9 (V): H 9.113 9.113 8.561 0.552 RESID 10 (D): N 125.011 125.011 125.693 -0.682 RESID 10 (D): HA 4.554 4.554 4.753 -0.199 RESID 10 (D): C 174.877 174.877 174.032 0.845 RESID 10 (D): CA 55.066 55.066 53.126 1.940 RESID 10 (D): CB 44.131 44.131 43.591 0.540 RESID 10 (D): H 7.881 7.881 7.980 -0.099 RESID 11 (D): N 124.048 124.048 120.780 3.268 RESID 11 (D): HA 4.613 4.613 4.838 -0.225 RESID 11 (D): C 175.089 175.089 174.376 0.713 RESID 11 (D): CA 55.346 55.346 53.772 1.574 RESID 11 (D): CB 39.583 39.583 40.684 -1.101 RESID 11 (D): H 9.166 9.166 8.525 0.641 RESID 12 (D): N 125.165 125.165 122.630 2.535 RESID 12 (D): HA 4.757 4.757 4.834 -0.077 RESID 12 (D): C 176.993 176.993 176.021 0.972 RESID 12 (D): CA 53.112 53.112 54.233 -1.121 RESID 12 (D): CB 41.072 41.072 43.746 -2.674 RESID 12 (D): H 10.290 10.290 7.873 2.417 RESID 13 (S): N 123.818 123.818 120.085 3.733 RESID 13 (S): HA 3.719 3.719 4.159 -0.440 RESID 13 (S): C 176.146 176.146 175.912 0.234 RESID 13 (S): CA 61.341 61.341 61.214 0.127 RESID 13 (S): CB 62.638 62.638 63.431 -0.793 RESID 13 (S): H 8.993 8.993 8.844 0.149 RESID 14 (S): N 118.714 118.714 117.934 0.780 RESID 14 (S): HA 4.322 4.322 4.327 -0.005 RESID 14 (S): C 176.411 176.411 176.332 0.079 RESID 14 (S): CA 61.717 61.717 62.254 -0.537 RESID 14 (S): CB 62.554 62.554 62.765 -0.211 RESID 14 (S): H 8.499 8.499 8.310 0.189 RESID 15 (I): N 122.822 122.822 120.402 2.420 RESID 15 (I): HA 3.972 3.972 3.770 0.202 RESID 15 (I): C 177.786 177.786 178.431 -0.645 RESID 15 (I): CA 60.784 60.784 63.133 -2.349 RESID 15 (I): CB 36.016 36.016 36.371 -0.355 RESID 15 (I): H 7.011 7.011 8.474 -1.463 RESID 16 (R): N 116.580 116.580 119.984 -3.404 RESID 16 (R): HA 3.711 3.711 4.131 -0.420 RESID 16 (R): C 177.336 177.336 178.276 -0.940 RESID 16 (R): CA 61.632 61.632 59.976 1.656 RESID 16 (R): CB 30.520 30.520 30.540 -0.020 RESID 16 (R): H 7.370 7.370 7.949 -0.579 RESID 17 (W): N 116.893 116.893 122.450 -5.557 RESID 17 (W): HA 4.481 4.481 4.356 0.125 RESID 17 (W): C 178.394 178.394 177.886 0.508 RESID 17 (W): CA 60.482 60.482 61.623 -1.141 RESID 17 (W): CB 29.372 29.372 29.317 0.055 RESID 17 (W): H 8.020 8.020 8.360 -0.340 RESID 18 (V): N 116.799 116.799 116.584 0.215 RESID 18 (V): HA 3.662 3.662 2.689 0.973 RESID 18 (V): C 179.161 179.161 177.856 1.305 RESID 18 (V): CA 65.858 65.858 66.007 -0.149 RESID 18 (V): CB 31.792 31.792 30.942 0.850 RESID 18 (V): H 8.085 8.085 7.984 0.101 RESID 19 (L): N 119.595 119.595 120.117 -0.522 RESID 19 (L): HA 4.083 4.083 3.849 0.234 RESID 19 (L): C 177.759 177.759 178.721 -0.962 RESID 19 (L): CA 57.971 57.971 57.802 0.169 RESID 19 (L): CB 41.863 41.863 41.642 0.221 RESID 19 (L): H 8.035 8.035 7.224 0.811 RESID 20 (E): N 120.318 120.318 120.214 0.104 RESID 20 (E): HA 4.007 4.007 3.865 0.142 RESID 20 (E): C 178.500 178.500 179.169 -0.669 RESID 20 (E): CA 60.567 60.567 59.535 1.032 RESID 20 (E): CB 29.073 29.073 29.467 -0.394 RESID 20 (E): H 8.417 8.417 8.397 0.020 RESID 21 (R): N 115.981 115.981 118.174 -2.193 RESID 21 (R): HA 3.898 3.898 3.945 -0.047 RESID 21 (R): C 179.769 179.769 177.789 1.980 RESID 21 (R): CA 58.491 58.491 58.498 -0.007 RESID 21 (R): CB 29.966 29.966 29.959 0.007 RESID 21 (R): H 7.579 7.579 8.286 -0.707 RESID 22 (A): N 122.267 122.267 121.739 0.528 RESID 22 (A): HA 4.110 4.110 4.172 -0.062 RESID 22 (A): C 180.456 180.456 179.552 0.904 RESID 22 (A): CA 54.643 54.643 54.493 0.150 RESID 22 (A): CB 19.225 19.225 18.668 0.557 RESID 22 (A): H 7.933 7.933 7.565 0.368 RESID 23 (L): N 118.139 118.139 120.057 -1.918 RESID 23 (L): HA 4.005 4.005 3.947 0.058 RESID 23 (L): C 178.843 178.843 179.139 -0.296 RESID 23 (L): CA 57.765 57.765 58.068 -0.303 RESID 23 (L): CB 39.919 39.919 41.392 -1.473 RESID 23 (L): H 8.855 8.855 8.727 0.128 RESID 24 (A): N 122.164 122.164 120.342 1.822 RESID 24 (A): HA 4.665 4.665 4.064 0.601 RESID 24 (A): C 183.206 183.206 179.662 3.544 RESID 24 (A): CA 54.812 54.812 54.604 0.208 RESID 24 (A): CB 17.820 17.820 18.304 -0.484 RESID 24 (A): H 8.238 8.238 8.161 0.077 RESID 25 (G): N 106.903 106.903 105.999 0.904 RESID 25 (G): C 174.375 174.375 175.356 -0.981 RESID 25 (G): CA 46.550 46.550 45.358 1.192 RESID 25 (G): H 7.907 7.907 7.581 0.326 RESID 26 (A): N 121.832 121.832 122.381 -0.549 RESID 26 (A): HA 4.505 4.505 4.227 0.278 RESID 26 (A): CA 51.585 51.585 52.701 -1.116 RESID 26 (A): CB 18.799 18.799 19.629 -0.830 RESID 26 (A): H 7.316 7.316 7.987 -0.671 RESID 27 (G): N 106.146 106.146 105.276 0.870 RESID 27 (G): C 174.057 174.057 174.469 -0.412 RESID 27 (G): CA 45.333 45.333 44.757 0.576 RESID 27 (G): H 7.868 7.868 8.244 -0.376 RESID 28 (L): N 120.273 120.273 121.453 -1.180 RESID 28 (L): HA 4.575 4.575 4.309 0.266 RESID 28 (L): C 175.988 175.988 177.022 -1.034 RESID 28 (L): CA 53.881 53.881 54.359 -0.478 RESID 28 (L): CB 42.540 42.540 41.958 0.582 RESID 28 (L): H 7.659 7.659 7.639 0.020 RESID 29 (T): N 118.173 118.173 118.510 -0.337 RESID 29 (T): HA 4.346 4.346 4.166 0.180 RESID 29 (T): C 173.344 173.344 173.547 -0.203 RESID 29 (T): CA 62.598 62.598 63.801 -1.203 RESID 29 (T): CB 69.423 69.423 68.885 0.538 RESID 29 (T): H 8.562 8.562 8.154 0.408 RESID 30 (C): N 128.450 128.450 127.352 1.098 RESID 30 (C): HA 6.012 6.012 4.564 1.448 RESID 30 (C): C 173.978 173.978 174.073 -0.095 RESID 30 (C): CA 56.424 56.424 57.804 -1.380 RESID 30 (C): CB 29.615 29.615 28.754 0.861 RESID 30 (C): H 9.035 9.035 8.655 0.380 RESID 31 (T): N 126.377 126.377 124.751 1.626 RESID 31 (T): HA 4.442 4.442 4.472 -0.030 RESID 31 (T): C 172.683 172.683 172.682 0.001 RESID 31 (T): CA 61.956 61.956 61.424 0.532 RESID 31 (T): CB 70.624 70.624 71.233 -0.609 RESID 31 (T): H 8.510 8.510 8.310 0.200 RESID 32 (T): N 115.988 115.988 114.575 1.413 RESID 32 (T): HA 5.454 5.454 4.803 0.651 RESID 32 (T): C 172.259 172.259 172.123 0.136 RESID 32 (T): CA 59.101 59.101 60.562 -1.462 RESID 32 (T): CB 71.173 71.173 71.160 0.013 RESID 32 (T): H 8.301 8.301 7.819 0.482 RESID 33 (F): N 117.690 117.690 121.017 -3.327 RESID 33 (F): HA 4.723 4.723 4.738 -0.015 RESID 33 (F): C 174.507 174.507 175.698 -1.191 RESID 33 (F): CA 56.504 56.504 58.016 -1.512 RESID 33 (F): CB 43.589 43.589 40.945 2.644 RESID 33 (F): H 8.834 8.834 8.586 0.248 RESID 34 (E): N 118.296 118.296 116.705 1.591 RESID 34 (E): HA 4.451 4.451 4.507 -0.056 RESID 34 (E): C 174.957 174.957 174.572 0.385 RESID 34 (E): CA 56.661 56.661 57.180 -0.519 RESID 34 (E): CB 31.792 31.792 31.128 0.664 RESID 34 (E): H 9.096 9.096 8.436 0.660 RESID 35 (N): N 108.486 108.486 115.552 -7.066 RESID 35 (N): HA 4.960 4.960 5.100 -0.140 RESID 35 (N): C 175.353 175.353 176.341 -0.988 RESID 35 (N): CA 52.364 52.364 51.724 0.640 RESID 35 (N): CB 40.932 40.932 40.109 0.823 RESID 35 (N): H 7.286 7.286 7.856 -0.570 RESID 36 (G): N 105.329 105.329 107.733 -2.404 RESID 36 (G): C 174.586 174.586 175.611 -1.025 RESID 36 (G): CA 47.533 47.533 47.252 0.281 RESID 36 (G): H 9.369 9.369 9.001 0.368 RESID 37 (N): N 120.396 120.396 119.235 1.161 RESID 37 (N): HA 4.362 4.362 4.356 0.006 RESID 37 (N): C 178.791 178.791 177.584 1.207 RESID 37 (N): CA 56.843 56.843 56.209 0.634 RESID 37 (N): CB 37.716 37.716 38.018 -0.302 RESID 37 (N): H 8.440 8.440 8.454 -0.014 RESID 38 (E): N 119.334 119.334 119.241 0.093 RESID 38 (E): HA 4.058 4.058 3.853 0.205 RESID 38 (E): C 179.372 179.372 178.740 0.632 RESID 38 (E): CA 58.790 58.790 59.094 -0.304 RESID 38 (E): CB 30.692 30.692 29.433 1.259 RESID 38 (E): H 8.063 8.063 7.812 0.251 RESID 39 (V): N 119.047 119.047 119.947 -0.900 RESID 39 (V): HA 2.599 2.599 3.051 -0.452 RESID 39 (V): C 176.807 176.807 178.059 -1.252 RESID 39 (V): CA 65.222 65.222 65.605 -0.383 RESID 39 (V): CB 31.078 31.078 31.173 -0.095 RESID 39 (V): H 6.844 6.844 7.233 -0.389 RESID 40 (L): N 118.385 118.385 121.151 -2.766 RESID 40 (L): HA 3.929 3.929 3.884 0.045 RESID 40 (L): C 179.584 179.584 178.083 1.501 RESID 40 (L): CA 57.943 57.943 58.062 -0.119 RESID 40 (L): CB 40.932 40.932 40.327 0.605 RESID 40 (L): H 7.715 7.715 8.027 -0.312 RESID 41 (A): N 120.091 120.091 120.589 -0.498 RESID 41 (A): HA 4.158 4.158 3.936 0.222 RESID 41 (A): C 180.562 180.562 178.655 1.907 RESID 41 (A): CA 54.717 54.717 54.947 -0.230 RESID 41 (A): CB 17.853 17.853 17.853 -0.000 RESID 41 (A): H 7.671 7.671 7.663 0.008 RESID 42 (A): N 122.650 122.650 119.753 2.897 RESID 42 (A): HA 4.221 4.221 4.273 -0.052 RESID 42 (A): C 180.166 180.166 179.633 0.533 RESID 42 (A): CA 54.974 54.974 53.995 0.979 RESID 42 (A): CB 19.488 19.488 18.400 1.088 RESID 42 (A): H 7.573 7.573 7.011 0.562 RESID 43 (L): N 119.321 119.321 121.605 -2.284 RESID 43 (L): HA 5.260 5.260 4.664 0.596 RESID 43 (L): C 177.389 177.389 179.844 -2.455 RESID 43 (L): CA 55.446 55.446 57.858 -2.413 RESID 43 (L): CB 42.879 42.879 42.022 0.858 RESID 43 (L): H 8.289 8.289 8.461 -0.172 RESID 44 (A): N 118.995 118.995 120.417 -1.422 RESID 44 (A): HA 4.232 4.232 4.135 0.097 RESID 44 (A): C 178.738 178.738 178.743 -0.005 RESID 44 (A): CA 54.353 54.353 54.660 -0.307 RESID 44 (A): CB 18.674 18.674 18.777 -0.103 RESID 44 (A): H 7.307 7.307 8.014 -0.707 RESID 45 (S): N 108.530 108.530 111.848 -3.318 RESID 45 (S): HA 4.761 4.761 4.488 0.273 RESID 45 (S): C 173.344 173.344 174.917 -1.573 RESID 45 (S): CA 58.682 58.682 59.599 -0.917 RESID 45 (S): CB 65.446 65.446 63.947 1.499 RESID 45 (S): H 7.772 7.772 7.570 0.202 RESID 46 (K): N 122.965 122.965 118.820 4.145 RESID 46 (K): HA 4.608 4.608 4.592 0.016 RESID 46 (K): C 172.815 172.815 174.293 -1.478 RESID 46 (K): CA 55.601 55.601 55.546 0.055 RESID 46 (K): CB 36.399 36.399 36.888 -0.489 RESID 46 (K): H 8.096 8.096 8.401 -0.305 RESID 47 (T): N 111.524 111.524 113.987 -2.463 RESID 47 (T): HA 4.307 4.307 4.520 -0.213 RESID 47 (T): CA 57.896 57.896 58.026 -0.131 RESID 47 (T): CB 70.570 70.570 69.552 1.018 RESID 47 (T): H 7.708 7.708 8.186 -0.478 RESID 48 (P): HA 3.944 3.944 3.889 0.055 RESID 48 (P): C 173.079 173.079 175.735 -2.656 RESID 48 (P): CA 60.922 60.922 61.614 -0.692 RESID 48 (P): CB 30.353 30.353 32.109 -1.756 RESID 49 (D): N 115.001 115.001 118.238 -3.237 RESID 49 (D): HA 4.460 4.460 4.382 0.078 RESID 49 (D): C 175.591 175.591 175.424 0.167 RESID 49 (D): CA 56.504 56.504 55.318 1.187 RESID 49 (D): CB 42.625 42.625 41.799 0.826 RESID 49 (D): H 8.535 8.535 8.108 0.427 RESID 50 (V): N 111.832 111.832 113.874 -2.042 RESID 50 (V): HA 4.316 4.316 4.375 -0.059 RESID 50 (V): C 171.572 171.572 173.043 -1.471 RESID 50 (V): CA 60.398 60.398 61.369 -0.971 RESID 50 (V): CB 34.650 34.650 33.221 1.429 RESID 50 (V): H 7.194 7.194 7.148 0.046 RESID 51 (L): N 127.785 127.785 128.756 -0.971 RESID 51 (L): HA 5.376 5.376 5.532 -0.156 RESID 51 (L): C 173.264 173.264 174.907 -1.643 RESID 51 (L): CA 53.137 53.137 52.876 0.261 RESID 51 (L): CB 46.680 46.680 46.711 -0.031 RESID 51 (L): H 8.049 8.049 8.318 -0.269 RESID 52 (L): N 128.943 128.943 125.779 3.164 RESID 52 (L): HA 5.312 5.312 5.156 0.156 RESID 52 (L): C 174.692 174.692 176.786 -2.094 RESID 52 (L): CA 54.313 54.313 53.498 0.814 RESID 52 (L): CB 43.961 43.961 41.021 2.940 RESID 52 (L): H 9.278 9.278 7.993 1.285 RESID 53 (S): N 116.717 116.717 118.593 -1.876 RESID 53 (S): HA 5.395 5.395 4.304 1.091 RESID 53 (S): C 173.608 173.608 173.294 0.314 RESID 53 (S): CA 56.226 56.226 59.613 -3.387 RESID 53 (S): CB 65.753 65.753 64.385 1.369 RESID 53 (S): H 9.256 9.256 7.872 1.384 RESID 54 (D): N 127.909 127.909 123.208 4.701 RESID 54 (D): HA 5.622 5.622 5.538 0.084 RESID 54 (D): C 175.723 175.723 175.609 0.114 RESID 54 (D): CA 53.268 53.268 52.054 1.214 RESID 54 (D): CB 44.386 44.386 43.404 0.982 RESID 54 (D): H 8.219 8.219 8.677 -0.458 RESID 55 (I): N 117.015 117.015 118.217 -1.202 RESID 55 (I): HA 4.116 4.116 4.471 -0.355 RESID 55 (I): C 176.913 176.913 174.922 1.991 RESID 55 (I): CA 65.290 65.290 59.450 5.840 RESID 55 (I): CB 38.487 38.487 37.060 1.427 RESID 55 (I): H 7.812 7.812 8.220 -0.408 RESID 56 (R): N 117.365 117.365 122.371 -5.006 RESID 56 (R): HA 4.379 4.379 4.399 -0.020 RESID 56 (R): C 172.788 172.788 173.977 -1.189 RESID 56 (R): CA 57.034 57.034 56.149 0.885 RESID 56 (R): CB 27.600 27.600 30.117 -2.517 RESID 56 (R): H 8.991 8.991 7.870 1.121 RESID 57 (M): N 129.539 129.539 118.395 11.144 RESID 57 (M): HA 4.767 4.767 5.052 -0.285 RESID 57 (M): CA 53.641 53.641 53.283 0.357 RESID 57 (M): CB 36.484 36.484 33.634 2.850 RESID 57 (M): H 7.501 7.501 7.922 -0.421 RESID 58 (P): HA 4.379 4.379 4.401 -0.022 RESID 58 (P): C 177.495 177.495 177.888 -0.393 RESID 58 (P): CA 63.104 63.104 63.850 -0.746 RESID 58 (P): CB 31.922 31.922 32.207 -0.285 RESID 59 (G): N 112.312 112.312 107.558 4.754 RESID 59 (G): C 173.793 173.793 174.471 -0.678 RESID 59 (G): CA 46.430 46.430 46.424 0.006 RESID 59 (G): H 8.656 8.656 8.526 0.130 RESID 60 (M): N 124.343 124.343 118.219 6.124 RESID 60 (M): HA 4.344 4.344 4.569 -0.225 RESID 60 (M): C 174.190 174.190 174.813 -0.623 RESID 60 (M): CA 55.871 55.871 55.636 0.235 RESID 60 (M): CB 34.955 34.955 34.523 0.432 RESID 60 (M): H 7.778 7.778 8.238 -0.460 RESID 61 (D): N 124.993 124.993 113.480 11.513 RESID 61 (D): HA 4.870 4.870 4.692 0.178 RESID 61 (D): C 176.966 176.966 175.043 1.923 RESID 61 (D): CA 53.490 53.490 53.674 -0.184 RESID 61 (D): CB 42.347 42.347 41.510 0.837 RESID 61 (D): H 8.378 8.378 7.728 0.650 RESID 62 (G): N 105.163 105.163 104.447 0.716 RESID 62 (G): C 175.935 175.935 175.686 0.249 RESID 62 (G): CA 46.755 46.755 45.278 1.477 RESID 62 (G): H 10.153 10.153 8.483 1.670 RESID 63 (L): N 120.509 120.509 121.803 -1.294 RESID 63 (L): HA 4.293 4.293 4.361 -0.068 RESID 63 (L): C 179.293 179.293 178.114 1.179 RESID 63 (L): CA 57.148 57.148 56.534 0.614 RESID 63 (L): CB 40.053 40.053 41.998 -1.945 RESID 63 (L): H 8.119 8.119 7.876 0.243 RESID 64 (A): N 126.234 126.234 122.339 3.895 RESID 64 (A): HA 4.112 4.112 4.063 0.049 RESID 64 (A): C 181.223 181.223 178.692 2.531 RESID 64 (A): CA 54.802 54.802 54.809 -0.007 RESID 64 (A): CB 18.133 18.133 18.221 -0.088 RESID 64 (A): H 8.303 8.303 7.635 0.668 RESID 65 (L): N 120.067 120.067 118.094 1.973 RESID 65 (L): HA 4.044 4.044 4.260 -0.216 RESID 65 (L): C 177.548 177.548 178.828 -1.280 RESID 65 (L): CA 58.197 58.197 57.247 0.950 RESID 65 (L): CB 41.727 41.727 42.501 -0.774 RESID 65 (L): H 8.398 8.398 7.935 0.463 RESID 66 (L): N 120.890 120.890 121.021 -0.131 RESID 66 (L): HA 3.848 3.848 4.044 -0.196 RESID 66 (L): C 177.230 177.230 178.077 -0.847 RESID 66 (L): CA 58.736 58.736 57.312 1.424 RESID 66 (L): CB 41.803 41.803 41.803 -0.000 RESID 66 (L): H 8.203 8.203 7.830 0.373 RESID 67 (K): N 116.919 116.919 118.262 -1.343 RESID 67 (K): HA 4.004 4.004 3.997 0.007 RESID 67 (K): C 179.452 179.452 179.042 0.410 RESID 67 (K): CA 59.733 59.733 58.880 0.853 RESID 67 (K): CB 32.415 32.415 32.177 0.238 RESID 67 (K): H 7.667 7.667 7.981 -0.314 RESID 68 (Q): N 116.851 116.851 118.610 -1.759 RESID 68 (Q): HA 4.046 4.046 4.123 -0.077 RESID 68 (Q): C 179.319 179.319 178.029 1.290 RESID 68 (Q): CA 58.820 58.820 58.986 -0.166 RESID 68 (Q): CB 28.660 28.660 29.619 -0.959 RESID 68 (Q): H 7.677 7.677 7.699 -0.022 RESID 69 (I): N 120.670 120.670 115.266 5.404 RESID 69 (I): HA 3.564 3.564 3.841 -0.277 RESID 69 (I): C 177.786 177.786 177.280 0.506 RESID 69 (I): CA 65.381 65.381 64.184 1.197 RESID 69 (I): CB 37.186 37.186 37.579 -0.393 RESID 69 (I): H 8.918 8.918 7.548 1.370 RESID 70 (K): N 118.002 118.002 117.019 0.983 RESID 70 (K): HA 3.936 3.936 4.189 -0.253 RESID 70 (K): C 177.944 177.944 178.002 -0.058 RESID 70 (K): CA 57.351 57.351 58.102 -0.751 RESID 70 (K): CB 31.440 31.440 32.197 -0.757 RESID 70 (K): H 8.592 8.592 7.838 0.754 RESID 71 (Q): N 114.891 114.891 118.232 -3.341 RESID 71 (Q): HA 4.063 4.063 4.190 -0.127 RESID 71 (Q): C 177.019 177.019 178.002 -0.983 RESID 71 (Q): CA 58.007 58.007 57.655 0.352 RESID 71 (Q): CB 29.168 29.168 29.298 -0.130 RESID 71 (Q): H 7.266 7.266 7.482 -0.216 RESID 72 (R): N 116.364 116.364 118.577 -2.213 RESID 72 (R): HA 4.130 4.130 3.969 0.161 RESID 72 (R): C 175.803 175.803 176.147 -0.344 RESID 72 (R): CA 57.174 57.174 58.287 -1.113 RESID 72 (R): CB 32.638 32.638 30.519 2.119 RESID 72 (R): H 7.254 7.254 8.233 -0.979 RESID 73 (H): N 116.981 116.981 110.601 6.380 RESID 73 (H): HA 4.994 4.994 4.940 0.054 RESID 73 (H): CA 53.252 53.252 53.313 -0.061 RESID 73 (H): CB 31.026 31.026 29.489 1.537 RESID 73 (H): H 8.828 8.828 7.164 1.664 RESID 74 (P): HA 4.435 4.435 4.563 -0.128 RESID 74 (P): C 178.156 178.156 177.266 0.890 RESID 74 (P): CA 65.284 65.284 64.139 1.145 RESID 74 (P): CB 32.130 32.130 31.954 0.176 RESID 75 (M): N 114.676 114.676 116.724 -2.048 RESID 75 (M): HA 4.587 4.587 4.490 0.097 RESID 75 (M): C 176.067 176.067 176.411 -0.344 RESID 75 (M): CA 54.304 54.304 56.200 -1.896 RESID 75 (M): CB 31.623 31.623 32.940 -1.317 RESID 75 (M): H 8.648 8.648 7.991 0.657 RESID 76 (L): N 125.720 125.720 119.210 6.510 RESID 76 (L): HA 4.293 4.293 4.500 -0.207 RESID 76 (L): CA 53.472 53.472 52.376 1.097 RESID 76 (L): CB 43.540 43.540 41.648 1.892 RESID 76 (L): H 7.342 7.342 7.491 -0.149 RESID 77 (P): HA 4.440 4.440 4.524 -0.084 RESID 77 (P): C 175.062 175.062 175.634 -0.572 RESID 77 (P): CA 62.841 62.841 62.918 -0.077 RESID 77 (P): CB 31.903 31.903 31.772 0.131 RESID 78 (V): N 123.116 123.116 123.376 -0.260 RESID 78 (V): HA 5.093 5.093 4.302 0.791 RESID 78 (V): C 175.776 175.776 174.717 1.059 RESID 78 (V): CA 60.083 60.083 61.509 -1.426 RESID 78 (V): CB 34.245 34.245 35.508 -1.263 RESID 78 (V): H 8.369 8.369 8.248 0.121 RESID 79 (I): N 129.166 129.166 123.158 6.008 RESID 79 (I): HA 4.499 4.499 4.603 -0.104 RESID 79 (I): C 174.295 174.295 174.902 -0.607 RESID 79 (I): CA 60.030 60.030 59.964 0.066 RESID 79 (I): CB 40.222 40.222 41.582 -1.360 RESID 79 (I): H 9.436 9.436 8.257 1.179 RESID 80 (I): N 128.234 128.234 126.476 1.758 RESID 80 (I): HA 5.253 5.253 4.327 0.926 RESID 80 (I): C 173.449 173.449 174.432 -0.983 RESID 80 (I): CA 56.265 56.265 60.177 -3.912 RESID 80 (I): CB 38.176 38.176 37.402 0.774 RESID 80 (I): H 7.920 7.920 8.220 -0.300 RESID 81 (M): N 124.079 124.079 128.858 -4.779 RESID 81 (M): HA 5.489 5.489 4.787 0.702 RESID 81 (M): C 173.820 173.820 173.821 -0.001 RESID 81 (M): CA 52.889 52.889 54.264 -1.375 RESID 81 (M): CB 36.663 36.663 34.775 1.889 RESID 81 (M): H 9.028 9.028 8.559 0.469 RESID 82 (T): N 108.434 108.434 118.783 -10.349 RESID 82 (T): HA 5.134 5.134 4.579 0.555 RESID 82 (T): C 172.550 172.550 172.110 0.440 RESID 82 (T): CA 60.642 60.642 61.029 -0.388 RESID 82 (T): CB 68.843 68.843 70.175 -1.332 RESID 82 (T): H 7.098 7.098 8.137 -1.039 RESID 83 (A): N 128.991 128.991 123.614 5.377 RESID 83 (A): HA 4.678 4.678 4.864 -0.186 RESID 83 (A): C 177.812 177.812 177.955 -0.143 RESID 83 (A): CA 52.457 52.457 50.678 1.779 RESID 83 (A): CB 19.396 19.396 21.208 -1.812 RESID 83 (A): H 8.590 8.590 8.522 0.068 RESID 84 (H): N 121.904 121.904 117.073 4.831 RESID 84 (H): HA 4.576 4.576 4.254 0.322 RESID 84 (H): C 175.512 175.512 177.541 -2.029 RESID 84 (H): CA 56.674 56.674 58.461 -1.787 RESID 84 (H): CB 29.589 29.589 29.334 0.255 RESID 84 (H): H 8.865 8.865 9.020 -0.155 RESID 85 (S): N 114.679 114.679 115.080 -0.401 RESID 85 (S): HA 4.303 4.303 3.871 0.432 RESID 85 (S): C 174.560 174.560 174.565 -0.005 RESID 85 (S): CA 58.970 58.970 60.057 -1.087 RESID 85 (S): CB 62.829 62.829 63.155 -0.326 RESID 85 (S): H 8.016 8.016 8.235 -0.219 RESID 86 (D): N 122.325 122.325 117.992 4.333 RESID 86 (D): HA 4.761 4.761 4.749 0.012 RESID 86 (D): C 176.094 176.094 174.956 1.138 RESID 86 (D): CA 53.627 53.627 54.025 -0.398 RESID 86 (D): CB 40.942 40.942 41.005 -0.063 RESID 86 (D): H 8.054 8.054 7.814 0.240 RESID 87 (L): N 122.041 122.041 122.567 -0.526 RESID 87 (L): HA 4.069 4.069 4.208 -0.139 RESID 87 (L): C 177.892 177.892 177.426 0.466 RESID 87 (L): CA 57.182 57.182 56.549 0.633 RESID 87 (L): CB 42.015 42.015 42.514 -0.499 RESID 87 (L): H 8.005 8.005 7.420 0.585 RESID 88 (D): N 118.050 118.050 120.483 -2.433 RESID 88 (D): HA 4.370 4.370 4.246 0.124 RESID 88 (D): C 178.103 178.103 177.041 1.062 RESID 88 (D): CA 56.342 56.342 56.907 -0.565 RESID 88 (D): CB 40.280 40.280 40.425 -0.145 RESID 88 (D): H 8.243 8.243 8.644 -0.401 RESID 89 (A): N 122.780 122.780 120.914 1.866 RESID 89 (A): HA 4.038 4.038 3.969 0.069 RESID 89 (A): C 178.526 178.526 178.683 -0.157 RESID 89 (A): CA 54.655 54.655 54.106 0.549 RESID 89 (A): CB 18.809 18.809 18.466 0.343 RESID 89 (A): H 7.890 7.890 7.363 0.527 RESID 90 (A): N 120.040 120.040 121.022 -0.982 RESID 90 (A): HA 3.254 3.254 3.636 -0.382 RESID 90 (A): C 178.976 178.976 178.768 0.208 RESID 90 (A): CA 55.050 55.050 54.601 0.449 RESID 90 (A): CB 17.725 17.725 18.127 -0.402 RESID 90 (A): H 7.513 7.513 7.739 -0.226 RESID 91 (V): N 116.635 116.635 117.460 -0.825 RESID 91 (V): HA 3.637 3.637 3.992 -0.355 RESID 91 (V): C 178.632 178.632 177.955 0.677 RESID 91 (V): CA 65.971 65.971 64.288 1.683 RESID 91 (V): CB 31.623 31.623 31.019 0.604 RESID 91 (V): H 7.877 7.877 7.312 0.565 RESID 92 (S): N 115.439 115.439 115.870 -0.431 RESID 92 (S): HA 4.215 4.215 4.039 0.176 RESID 92 (S): C 175.961 175.961 176.600 -0.639 RESID 92 (S): CA 61.401 61.401 62.056 -0.655 RESID 92 (S): CB 62.966 62.966 63.002 -0.036 RESID 92 (S): H 7.912 7.912 7.581 0.331 RESID 93 (A): N 122.647 122.647 123.326 -0.679 RESID 93 (A): HA 3.786 3.786 3.988 -0.202 RESID 93 (A): C 179.293 179.293 179.734 -0.441 RESID 93 (A): CA 55.172 55.172 54.781 0.392 RESID 93 (A): CB 17.161 17.161 18.166 -1.005 RESID 93 (A): H 8.199 8.199 8.240 -0.041 RESID 94 (Y): N 117.796 117.796 117.528 0.268 RESID 94 (Y): HA 4.283 4.283 4.223 0.060 RESID 94 (Y): C 179.954 179.954 178.444 1.510 RESID 94 (Y): CA 61.216 61.216 60.547 0.669 RESID 94 (Y): CB 37.716 37.716 37.648 0.068 RESID 94 (Y): H 8.065 8.065 7.451 0.614 RESID 95 (Q): N 120.057 120.057 116.974 3.083 RESID 95 (Q): HA 4.005 4.005 4.179 -0.174 RESID 95 (Q): C 177.680 177.680 177.145 0.535 RESID 95 (Q): CA 58.471 58.471 57.910 0.562 RESID 95 (Q): CB 28.334 28.334 28.238 0.096 RESID 95 (Q): H 8.513 8.513 8.051 0.462 RESID 96 (Q): N 115.323 115.323 117.102 -1.779 RESID 96 (Q): HA 4.321 4.321 4.357 -0.036 RESID 96 (Q): C 175.538 175.538 176.298 -0.760 RESID 96 (Q): CA 55.379 55.379 56.277 -0.898 RESID 96 (Q): CB 28.915 28.915 29.939 -1.024 RESID 96 (Q): H 7.774 7.774 7.775 -0.001 RESID 97 (G): N 104.173 104.173 106.219 -2.046 RESID 97 (G): C 175.168 175.168 173.129 2.039 RESID 97 (G): CA 45.491 45.491 44.783 0.708 RESID 97 (G): H 7.576 7.576 7.700 -0.124 RESID 98 (A): N 123.484 123.484 121.091 2.393 RESID 98 (A): HA 4.266 4.266 4.693 -0.427 RESID 98 (A): C 176.067 176.067 176.354 -0.287 RESID 98 (A): CA 53.008 53.008 51.214 1.794 RESID 98 (A): CB 18.556 18.556 20.446 -1.890 RESID 98 (A): H 8.358 8.358 7.604 0.754 RESID 99 (F): N 123.551 123.551 120.793 2.758 RESID 99 (F): HA 4.259 4.259 4.760 -0.501 RESID 99 (F): C 175.432 175.432 175.524 -0.092 RESID 99 (F): CA 60.274 60.274 59.751 0.523 RESID 99 (F): CB 40.375 40.375 41.063 -0.688 RESID 99 (F): H 9.477 9.477 8.424 1.053 RESID 100 (D): N 110.678 110.678 114.794 -4.116 RESID 100 (D): HA 4.547 4.547 5.051 -0.504 RESID 100 (D): C 173.053 173.053 173.897 -0.844 RESID 100 (D): CA 52.527 52.527 53.828 -1.301 RESID 100 (D): CB 44.789 44.789 43.782 1.007 RESID 100 (D): H 7.683 7.683 7.974 -0.291 RESID 101 (Y): N 122.174 122.174 121.384 0.790 RESID 101 (Y): HA 5.425 5.425 5.184 0.240 RESID 101 (Y): C 172.550 172.550 174.507 -1.957 RESID 101 (Y): CA 55.865 55.865 56.211 -0.345 RESID 101 (Y): CB 41.760 41.760 39.676 2.084 RESID 101 (Y): H 9.874 9.874 8.497 1.377 RESID 102 (L): N 129.337 129.337 130.901 -1.564 RESID 102 (L): HA 4.677 4.677 4.615 0.062 RESID 102 (L): CA 50.418 50.418 50.963 -0.545 RESID 102 (L): CB 45.066 45.066 42.682 2.384 RESID 102 (L): H 8.974 8.974 7.790 1.184 RESID 103 (P): HA 4.552 4.552 4.416 0.136 RESID 103 (P): C 176.067 176.067 175.495 0.572 RESID 103 (P): CA 61.951 61.951 62.209 -0.258 RESID 103 (P): CB 31.829 31.829 32.362 -0.533 RESID 104 (K): N 118.403 118.403 121.120 -2.717 RESID 104 (K): HA 4.459 4.459 4.936 -0.477 RESID 104 (K): CA 53.204 53.204 53.801 -0.597 RESID 104 (K): CB 34.500 34.500 32.043 2.457 RESID 104 (K): H 8.013 8.013 8.134 -0.121 RESID 105 (P): HA 4.258 4.258 4.547 -0.289 RESID 105 (P): C 174.930 174.930 175.913 -0.983 RESID 105 (P): CA 62.213 62.213 63.137 -0.924 RESID 105 (P): CB 34.151 34.151 31.829 2.322 RESID 106 (F): N 116.796 116.796 121.007 -4.211 RESID 106 (F): HA 5.169 5.169 4.728 0.441 RESID 106 (F): C 175.194 175.194 174.693 0.501 RESID 106 (F): CA 53.244 53.244 55.526 -2.282 RESID 106 (F): CB 40.477 40.477 41.018 -0.541 RESID 106 (F): H 7.399 7.399 7.507 -0.108 RESID 107 (D): N 122.212 122.212 122.634 -0.422 RESID 107 (D): HA 4.823 4.823 4.738 0.085 RESID 107 (D): C 177.812 177.812 177.895 -0.083 RESID 107 (D): CA 53.392 53.392 52.689 0.703 RESID 107 (D): CB 42.455 42.455 41.223 1.232 RESID 107 (D): H 9.047 9.047 8.565 0.482 RESID 108 (I): N 127.963 127.963 123.739 4.224 RESID 108 (I): HA 3.949 3.949 3.990 -0.041 RESID 108 (I): C 176.226 176.226 177.129 -0.903 RESID 108 (I): CA 63.105 63.105 63.769 -0.664 RESID 108 (I): CB 37.665 37.665 37.302 0.363 RESID 108 (I): H 8.898 8.898 8.452 0.446 RESID 109 (D): N 119.804 119.804 120.729 -0.925 RESID 109 (D): HA 4.393 4.393 4.299 0.094 RESID 109 (D): C 179.848 179.848 178.451 1.397 RESID 109 (D): CA 57.483 57.483 57.621 -0.138 RESID 109 (D): CB 39.986 39.986 40.903 -0.917 RESID 109 (D): H 8.098 8.098 8.026 0.072 RESID 110 (E): N 121.667 121.667 118.818 2.849 RESID 110 (E): HA 4.085 4.085 4.317 -0.232 RESID 110 (E): C 178.976 178.976 178.126 0.850 RESID 110 (E): CA 58.790 58.790 58.205 0.585 RESID 110 (E): CB 29.330 29.330 29.750 -0.419 RESID 110 (E): H 8.059 8.059 8.112 -0.053 RESID 111 (A): N 122.208 122.208 123.162 -0.954 RESID 111 (A): HA 3.758 3.758 4.181 -0.423 RESID 111 (A): C 178.605 178.605 179.568 -0.963 RESID 111 (A): CA 55.320 55.320 55.091 0.229 RESID 111 (A): CB 18.174 18.174 18.511 -0.337 RESID 111 (A): H 7.903 7.903 7.531 0.372 RESID 112 (V): N 116.429 116.429 118.673 -2.244 RESID 112 (V): HA 3.194 3.194 3.628 -0.434 RESID 112 (V): C 177.230 177.230 177.837 -0.607 RESID 112 (V): CA 67.154 67.154 66.548 0.606 RESID 112 (V): CB 31.538 31.538 31.070 0.468 RESID 112 (V): H 8.032 8.032 8.606 -0.574 RESID 113 (A): N 120.198 120.198 120.288 -0.090 RESID 113 (A): HA 4.159 4.159 4.298 -0.139 RESID 113 (A): C 180.589 180.589 179.298 1.291 RESID 113 (A): CA 54.902 54.902 54.329 0.573 RESID 113 (A): CB 17.980 17.980 18.683 -0.703 RESID 113 (A): H 7.723 7.723 7.759 -0.036 RESID 114 (L): N 120.742 120.742 120.137 0.605 RESID 114 (L): HA 4.102 4.102 4.290 -0.188 RESID 114 (L): C 178.605 178.605 178.198 0.407 RESID 114 (L): CA 58.181 58.181 57.241 0.940 RESID 114 (L): CB 42.032 42.032 42.157 -0.125 RESID 114 (L): H 7.928 7.928 7.432 0.496 RESID 115 (V): N 119.478 119.478 118.679 0.799 RESID 115 (V): HA 3.250 3.250 3.552 -0.302 RESID 115 (V): C 177.548 177.548 178.148 -0.600 RESID 115 (V): CA 67.168 67.168 67.119 0.049 RESID 115 (V): CB 30.760 30.760 31.278 -0.518 RESID 115 (V): H 7.846 7.846 8.379 -0.533 RESID 116 (E): N 117.570 117.570 117.161 0.409 RESID 116 (E): HA 3.809 3.809 4.127 -0.318 RESID 116 (E): C 179.557 179.557 178.726 0.831 RESID 116 (E): CA 59.974 59.974 58.281 1.693 RESID 116 (E): CB 29.084 29.084 29.132 -0.048 RESID 116 (E): H 8.462 8.462 8.051 0.411 RESID 117 (R): N 120.263 120.263 120.068 0.195 RESID 117 (R): HA 4.109 4.109 4.108 0.001 RESID 117 (R): C 178.500 178.500 178.336 0.164 RESID 117 (R): CA 59.411 59.411 59.578 -0.167 RESID 117 (R): CB 30.414 30.414 30.231 0.183 RESID 117 (R): H 8.090 8.090 7.612 0.478 RESID 118 (A): N 122.157 122.157 119.522 2.635 RESID 118 (A): HA 3.467 3.467 4.068 -0.601 RESID 118 (A): C 178.632 178.632 179.757 -1.125 RESID 118 (A): CA 54.739 54.739 53.853 0.886 RESID 118 (A): CB 18.280 18.280 18.258 0.022 RESID 118 (A): H 8.005 8.005 7.181 0.824 RESID 119 (I): N 115.429 115.429 120.260 -4.831 RESID 119 (I): HA 3.706 3.706 3.725 -0.019 RESID 119 (I): C 177.442 177.442 178.237 -0.795 RESID 119 (I): CA 63.910 63.910 65.235 -1.325 RESID 119 (I): CB 37.939 37.939 37.628 0.311 RESID 119 (I): H 7.788 7.788 7.524 0.264 RESID 120 (S): N 114.902 114.902 113.930 0.972 RESID 120 (S): HA 4.285 4.285 4.180 0.105 RESID 120 (S): C 175.142 175.142 175.967 -0.825 RESID 120 (S): CA 59.871 59.871 61.104 -1.233 RESID 120 (S): CB 63.522 63.522 63.303 0.218 RESID 120 (S): H 7.881 7.881 8.674 -0.793 RESID 121 (H): N 119.927 119.927 118.991 0.936 RESID 121 (H): HA 4.439 4.439 4.243 0.196 RESID 121 (H): C 174.957 174.957 175.435 -0.478 RESID 121 (H): CA 57.362 57.362 58.365 -1.003 RESID 121 (H): CB 29.496 29.496 29.853 -0.357 RESID 121 (H): H 7.960 7.960 7.890 0.070 RESID 122 (Y): N 118.745 118.745 114.424 4.321 RESID 122 (Y): HA 4.455 4.455 4.582 -0.127 RESID 122 (Y): C 175.353 175.353 174.671 0.682 RESID 122 (Y): CA 58.528 58.528 58.171 0.357 RESID 122 (Y): CB 38.726 38.726 39.560 -0.834 RESID 122 (Y): H 7.776 7.776 7.343 0.433 RESID 123 (Q): N 121.424 121.424 119.380 2.044 RESID 123 (Q): HA 4.294 4.294 3.999 0.295 RESID 123 (Q): C 174.560 174.560 174.519 0.041 RESID 123 (Q): CA 55.658 55.658 56.600 -0.942 RESID 123 (Q): CB 29.877 29.877 27.628 2.249 RESID 123 (Q): H 7.904 7.904 8.187 -0.283 N HA C CA CB H RESID 3 (R): -2.195 -0.226 1.873 -0.305 -0.856 0.101 RESID 4 (G): 0.225 ----- -1.589 0.600 ----- -0.279 RESID 5 (I): 1.567 0.758 0.115 -2.178 1.069 1.409 RESID 6 (V): 0.928 0.558 -0.356 -2.212 0.674 0.998 RESID 7 (W): -0.559 1.404 -0.088 -1.187 2.521 0.436 RESID 8 (V): -0.688 0.657 -0.012 -0.981 1.683 0.269 RESID 9 (V): -1.592 0.954 -1.295 -3.534 1.851 0.552 RESID 10 (D): -0.682 -0.199 0.845 1.940 0.540 -0.099 RESID 11 (D): 3.268 -0.225 0.713 1.574 -1.101 0.641 RESID 12 (D): 2.535 -0.077 0.972 -1.121 -2.674 2.417 RESID 13 (S): 3.733 -0.440 0.234 0.127 -0.793 0.149 RESID 14 (S): 0.780 -0.005 0.079 -0.537 -0.211 0.189 RESID 15 (I): 2.420 0.202 -0.645 -2.349 -0.355 -1.463 RESID 16 (R): -3.404 -0.420 -0.940 1.656 -0.020 -0.579 RESID 17 (W): -5.557 0.125 0.508 -1.141 0.055 -0.340 RESID 18 (V): 0.215 0.973 1.305 -0.149 0.850 0.101 RESID 19 (L): -0.522 0.234 -0.962 0.169 0.221 0.811 RESID 20 (E): 0.104 0.142 -0.669 1.032 -0.394 0.020 RESID 21 (R): -2.193 -0.047 1.980 -0.007 0.007 -0.707 RESID 22 (A): 0.528 -0.062 0.904 0.150 0.557 0.368 RESID 23 (L): -1.918 0.058 -0.296 -0.303 -1.473 0.128 RESID 24 (A): 1.822 0.601 3.544 0.208 -0.484 0.077 RESID 25 (G): 0.904 ----- -0.981 1.192 ----- 0.326 RESID 26 (A): -0.549 0.278 ----- -1.116 -0.830 -0.671 RESID 27 (G): 0.870 ----- -0.412 0.576 ----- -0.376 RESID 28 (L): -1.180 0.266 -1.034 -0.478 0.582 0.020 RESID 29 (T): -0.337 0.180 -0.203 -1.203 0.538 0.408 RESID 30 (C): 1.098 1.448 -0.095 -1.380 0.861 0.380 RESID 31 (T): 1.626 -0.030 0.001 0.532 -0.609 0.200 RESID 32 (T): 1.413 0.651 0.136 -1.462 0.013 0.482 RESID 33 (F): -3.327 -0.015 -1.191 -1.512 2.644 0.248 RESID 34 (E): 1.591 -0.056 0.385 -0.519 0.664 0.660 RESID 35 (N): -7.066 -0.140 -0.988 0.640 0.823 -0.570 RESID 36 (G): -2.404 ----- -1.025 0.281 ----- 0.368 RESID 37 (N): 1.161 0.006 1.207 0.634 -0.302 -0.014 RESID 38 (E): 0.093 0.205 0.632 -0.304 1.259 0.251 RESID 39 (V): -0.900 -0.452 -1.252 -0.383 -0.095 -0.389 RESID 40 (L): -2.766 0.045 1.501 -0.119 0.605 -0.312 RESID 41 (A): -0.498 0.222 1.907 -0.230 -0.000 0.008 RESID 42 (A): 2.897 -0.052 0.533 0.979 1.088 0.562 RESID 43 (L): -2.284 0.596 -2.455 -2.413 0.858 -0.172 RESID 44 (A): -1.422 0.097 -0.005 -0.307 -0.103 -0.707 RESID 45 (S): -3.318 0.273 -1.573 -0.917 1.499 0.202 RESID 46 (K): 4.145 0.016 -1.478 0.055 -0.489 -0.305 RESID 47 (T): -2.463 -0.213 ----- -0.131 1.018 -0.478 RESID 48 (P): ----- 0.055 -2.656 -0.692 -1.756 ----- RESID 49 (D): -3.237 0.078 0.167 1.187 0.826 0.427 RESID 50 (V): -2.042 -0.059 -1.471 -0.971 1.429 0.046 RESID 51 (L): -0.971 -0.156 -1.643 0.261 -0.031 -0.269 RESID 52 (L): 3.164 0.156 -2.094 0.814 2.940 1.285 RESID 53 (S): -1.876 1.091 0.314 -3.387 1.369 1.384 RESID 54 (D): 4.701 0.084 0.114 1.214 0.982 -0.458 RESID 55 (I): -1.202 -0.355 1.991 5.840 1.427 -0.408 RESID 56 (R): -5.006 -0.020 -1.189 0.885 -2.517 1.121 RESID 57 (M): 11.144 -0.285 ----- 0.357 2.850 -0.421 RESID 58 (P): ----- -0.022 -0.393 -0.746 -0.285 ----- RESID 59 (G): 4.754 ----- -0.678 0.006 ----- 0.130 RESID 60 (M): 6.124 -0.225 -0.623 0.235 0.432 -0.460 RESID 61 (D): 11.513 0.178 1.923 -0.184 0.837 0.650 RESID 62 (G): 0.716 ----- 0.249 1.477 ----- 1.670 RESID 63 (L): -1.294 -0.068 1.179 0.614 -1.945 0.243 RESID 64 (A): 3.895 0.049 2.531 -0.007 -0.088 0.668 RESID 65 (L): 1.973 -0.216 -1.280 0.950 -0.774 0.463 RESID 66 (L): -0.131 -0.196 -0.847 1.424 -0.000 0.373 RESID 67 (K): -1.343 0.007 0.410 0.853 0.238 -0.314 RESID 68 (Q): -1.759 -0.077 1.290 -0.166 -0.959 -0.022 RESID 69 (I): 5.404 -0.277 0.506 1.197 -0.393 1.370 RESID 70 (K): 0.983 -0.253 -0.058 -0.751 -0.757 0.754 RESID 71 (Q): -3.341 -0.127 -0.983 0.352 -0.130 -0.216 RESID 72 (R): -2.213 0.161 -0.344 -1.113 2.119 -0.979 RESID 73 (H): 6.380 0.054 ----- -0.061 1.537 1.664 RESID 74 (P): ----- -0.128 0.890 1.145 0.176 ----- RESID 75 (M): -2.048 0.097 -0.344 -1.896 -1.317 0.657 RESID 76 (L): 6.510 -0.207 ----- 1.097 1.892 -0.149 RESID 77 (P): ----- -0.084 -0.572 -0.077 0.131 ----- RESID 78 (V): -0.260 0.791 1.059 -1.426 -1.263 0.121 RESID 79 (I): 6.008 -0.104 -0.607 0.066 -1.360 1.179 RESID 80 (I): 1.758 0.926 -0.983 -3.912 0.774 -0.300 RESID 81 (M): -4.779 0.702 -0.001 -1.375 1.889 0.469 RESID 82 (T): -10.349 0.555 0.440 -0.388 -1.332 -1.039 RESID 83 (A): 5.377 -0.186 -0.143 1.779 -1.812 0.068 RESID 84 (H): 4.831 0.322 -2.029 -1.787 0.255 -0.155 RESID 85 (S): -0.401 0.432 -0.005 -1.087 -0.326 -0.219 RESID 86 (D): 4.333 0.012 1.138 -0.398 -0.063 0.240 RESID 87 (L): -0.526 -0.139 0.466 0.633 -0.499 0.585 RESID 88 (D): -2.433 0.124 1.062 -0.565 -0.145 -0.401 RESID 89 (A): 1.866 0.069 -0.157 0.549 0.343 0.527 RESID 90 (A): -0.982 -0.382 0.208 0.449 -0.402 -0.226 RESID 91 (V): -0.825 -0.355 0.677 1.683 0.604 0.565 RESID 92 (S): -0.431 0.176 -0.639 -0.655 -0.036 0.331 RESID 93 (A): -0.679 -0.202 -0.441 0.392 -1.005 -0.041 RESID 94 (Y): 0.268 0.060 1.510 0.669 0.068 0.614 RESID 95 (Q): 3.083 -0.174 0.535 0.562 0.096 0.462 RESID 96 (Q): -1.779 -0.036 -0.760 -0.898 -1.024 -0.001 RESID 97 (G): -2.046 ----- 2.039 0.708 ----- -0.124 RESID 98 (A): 2.393 -0.427 -0.287 1.794 -1.890 0.754 RESID 99 (F): 2.758 -0.501 -0.092 0.523 -0.688 1.053 RESID 100 (D): -4.116 -0.504 -0.844 -1.301 1.007 -0.291 RESID 101 (Y): 0.790 0.240 -1.957 -0.345 2.084 1.377 RESID 102 (L): -1.564 0.062 ----- -0.545 2.384 1.184 RESID 103 (P): ----- 0.136 0.572 -0.258 -0.533 ----- RESID 104 (K): -2.717 -0.477 ----- -0.597 2.457 -0.121 RESID 105 (P): ----- -0.289 -0.983 -0.924 2.322 ----- RESID 106 (F): -4.211 0.441 0.501 -2.282 -0.541 -0.108 RESID 107 (D): -0.422 0.085 -0.083 0.703 1.232 0.482 RESID 108 (I): 4.224 -0.041 -0.903 -0.664 0.363 0.446 RESID 109 (D): -0.925 0.094 1.397 -0.138 -0.917 0.072 RESID 110 (E): 2.849 -0.232 0.850 0.585 -0.419 -0.053 RESID 111 (A): -0.954 -0.423 -0.963 0.229 -0.337 0.372 RESID 112 (V): -2.244 -0.434 -0.607 0.606 0.468 -0.574 RESID 113 (A): -0.090 -0.139 1.291 0.573 -0.703 -0.036 RESID 114 (L): 0.605 -0.188 0.407 0.940 -0.125 0.496 RESID 115 (V): 0.799 -0.302 -0.600 0.049 -0.518 -0.533 RESID 116 (E): 0.409 -0.318 0.831 1.693 -0.048 0.411 RESID 117 (R): 0.195 0.001 0.164 -0.167 0.183 0.478 RESID 118 (A): 2.635 -0.601 -1.125 0.886 0.022 0.824 RESID 119 (I): -4.831 -0.019 -0.795 -1.325 0.311 0.264 RESID 120 (S): 0.972 0.105 -0.825 -1.233 0.218 -0.793 RESID 121 (H): 0.936 0.196 -0.478 -1.003 -0.357 0.070 RESID 122 (Y): 4.321 -0.127 0.682 0.357 -0.834 0.433 RESID 123 (Q): 2.044 0.295 0.041 -0.942 2.249 -0.283 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 115 Average Difference: -0.285 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 129 Average Difference: -0.064 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 115 Average Difference: 0.025 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 122 Average Difference: 0.122 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 115 Average Difference: -0.182 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 115 Average Difference: -0.201 +/- 0.615 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.380 0.073 RESID 2 (Q): C 174.930 174.930 174.957 -0.027 RESID 2 (Q): CA 55.627 55.627 55.604 0.023 RESID 2 (Q): CB 29.312 29.312 30.247 -0.935 RESID 3 (R): N 121.349 121.349 119.584 1.765 RESID 3 (R): HA 4.390 4.390 4.064 0.326 RESID 3 (R): C 175.723 175.723 174.209 1.514 RESID 3 (R): CA 56.041 56.041 57.124 -1.083 RESID 3 (R): CB 31.395 31.395 30.224 1.171 RESID 3 (R): H 8.451 8.451 8.592 -0.141 RESID 4 (G): N 107.889 107.889 106.759 1.130 RESID 4 (G): C 171.122 171.122 172.724 -1.602 RESID 4 (G): CA 45.333 45.333 44.449 0.884 RESID 4 (G): H 8.037 8.037 8.299 -0.262 RESID 5 (I): N 122.674 122.674 120.851 1.823 RESID 5 (I): HA 4.731 4.731 4.012 0.719 RESID 5 (I): C 175.459 175.459 175.242 0.217 RESID 5 (I): CA 60.614 60.614 62.634 -2.020 RESID 5 (I): CB 39.535 39.535 38.389 1.147 RESID 5 (I): H 9.605 9.605 8.352 1.253 RESID 6 (V): N 127.532 127.532 125.897 1.635 RESID 6 (V): HA 4.892 4.892 4.388 0.504 RESID 6 (V): C 174.110 174.110 174.474 -0.364 RESID 6 (V): CA 59.255 59.255 61.358 -2.103 RESID 6 (V): CB 34.530 34.530 33.033 1.497 RESID 6 (V): H 9.135 9.135 8.136 0.999 RESID 7 (W): N 127.409 127.409 128.035 -0.626 RESID 7 (W): HA 6.447 6.447 5.091 1.356 RESID 7 (W): C 175.089 175.089 175.156 -0.067 RESID 7 (W): CA 52.797 52.797 54.252 -1.455 RESID 7 (W): CB 33.255 33.255 30.427 2.828 RESID 7 (W): H 8.544 8.544 8.135 0.409 RESID 8 (V): N 122.270 122.270 123.584 -1.314 RESID 8 (V): HA 5.135 5.135 4.471 0.664 RESID 8 (V): C 173.820 173.820 173.947 -0.127 RESID 8 (V): CA 60.457 60.457 61.412 -0.955 RESID 8 (V): CB 35.893 35.893 34.359 1.534 RESID 8 (V): H 8.643 8.643 8.495 0.148 RESID 9 (V): N 126.806 126.806 127.903 -1.097 RESID 9 (V): HA 5.192 5.192 4.249 0.943 RESID 9 (V): C 172.550 172.550 173.935 -1.385 RESID 9 (V): CA 58.384 58.384 61.840 -3.456 RESID 9 (V): CB 34.135 34.135 32.133 2.002 RESID 9 (V): H 9.113 9.113 8.547 0.566 RESID 10 (D): N 125.011 125.011 125.707 -0.696 RESID 10 (D): HA 4.554 4.554 4.815 -0.261 RESID 10 (D): C 174.877 174.877 173.994 0.883 RESID 10 (D): CA 55.066 55.066 53.103 1.963 RESID 10 (D): CB 44.131 44.131 43.578 0.553 RESID 10 (D): H 7.881 7.881 8.039 -0.158 RESID 11 (D): N 124.048 124.048 121.074 2.974 RESID 11 (D): HA 4.613 4.613 4.854 -0.241 RESID 11 (D): C 175.089 175.089 175.004 0.085 RESID 11 (D): CA 55.346 55.346 53.711 1.635 RESID 11 (D): CB 39.583 39.583 41.057 -1.474 RESID 11 (D): H 9.166 9.166 8.605 0.561 RESID 12 (D): N 125.165 125.165 122.300 2.865 RESID 12 (D): HA 4.757 4.757 4.733 0.024 RESID 12 (D): C 176.993 176.993 176.118 0.875 RESID 12 (D): CA 53.112 53.112 54.576 -1.464 RESID 12 (D): CB 41.072 41.072 43.761 -2.688 RESID 12 (D): H 10.290 10.290 7.830 2.460 RESID 13 (S): N 123.818 123.818 120.708 3.110 RESID 13 (S): HA 3.719 3.719 4.217 -0.498 RESID 13 (S): C 176.146 176.146 176.144 0.002 RESID 13 (S): CA 61.341 61.341 61.183 0.158 RESID 13 (S): CB 62.638 62.638 63.205 -0.567 RESID 13 (S): H 8.993 8.993 8.798 0.195 RESID 14 (S): N 118.714 118.714 117.729 0.985 RESID 14 (S): HA 4.322 4.322 4.388 -0.066 RESID 14 (S): C 176.411 176.411 175.988 0.423 RESID 14 (S): CA 61.717 61.717 61.565 0.152 RESID 14 (S): CB 62.554 62.554 63.075 -0.521 RESID 14 (S): H 8.499 8.499 8.198 0.301 RESID 15 (I): N 122.822 122.822 120.114 2.708 RESID 15 (I): HA 3.972 3.972 3.983 -0.011 RESID 15 (I): C 177.786 177.786 178.000 -0.214 RESID 15 (I): CA 60.784 60.784 61.501 -0.717 RESID 15 (I): CB 36.016 36.016 37.020 -1.004 RESID 15 (I): H 7.011 7.011 7.342 -0.331 RESID 16 (R): N 116.580 116.580 120.774 -4.194 RESID 16 (R): HA 3.711 3.711 4.169 -0.458 RESID 16 (R): C 177.336 177.336 178.282 -0.946 RESID 16 (R): CA 61.632 61.632 59.933 1.699 RESID 16 (R): CB 30.520 30.520 30.583 -0.063 RESID 16 (R): H 7.370 7.370 8.387 -1.017 RESID 17 (W): N 116.893 116.893 121.997 -5.104 RESID 17 (W): HA 4.481 4.481 4.411 0.070 RESID 17 (W): C 178.394 178.394 177.521 0.873 RESID 17 (W): CA 60.482 60.482 61.431 -0.949 RESID 17 (W): CB 29.372 29.372 29.571 -0.199 RESID 17 (W): H 8.020 8.020 8.457 -0.437 RESID 18 (V): N 116.799 116.799 116.845 -0.046 RESID 18 (V): HA 3.662 3.662 2.740 0.922 RESID 18 (V): C 179.161 179.161 177.733 1.428 RESID 18 (V): CA 65.858 65.858 65.217 0.641 RESID 18 (V): CB 31.792 31.792 30.415 1.377 RESID 18 (V): H 8.085 8.085 7.541 0.544 RESID 19 (L): N 119.595 119.595 120.702 -1.107 RESID 19 (L): HA 4.083 4.083 3.864 0.219 RESID 19 (L): C 177.759 177.759 178.677 -0.918 RESID 19 (L): CA 57.971 57.971 57.696 0.275 RESID 19 (L): CB 41.863 41.863 41.623 0.240 RESID 19 (L): H 8.035 8.035 7.286 0.749 RESID 20 (E): N 120.318 120.318 120.136 0.182 RESID 20 (E): HA 4.007 4.007 3.880 0.127 RESID 20 (E): C 178.500 178.500 179.280 -0.780 RESID 20 (E): CA 60.567 60.567 59.500 1.067 RESID 20 (E): CB 29.073 29.073 29.427 -0.354 RESID 20 (E): H 8.417 8.417 8.248 0.169 RESID 21 (R): N 115.981 115.981 117.584 -1.603 RESID 21 (R): HA 3.898 3.898 3.973 -0.075 RESID 21 (R): C 179.769 179.769 177.976 1.793 RESID 21 (R): CA 58.491 58.491 58.498 -0.007 RESID 21 (R): CB 29.966 29.966 29.898 0.068 RESID 21 (R): H 7.579 7.579 8.355 -0.776 RESID 22 (A): N 122.267 122.267 122.025 0.242 RESID 22 (A): HA 4.110 4.110 4.184 -0.074 RESID 22 (A): C 180.456 180.456 179.705 0.751 RESID 22 (A): CA 54.643 54.643 54.559 0.084 RESID 22 (A): CB 19.225 19.225 18.646 0.579 RESID 22 (A): H 7.933 7.933 7.585 0.348 RESID 23 (L): N 118.139 118.139 119.979 -1.840 RESID 23 (L): HA 4.005 4.005 3.975 0.030 RESID 23 (L): C 178.843 178.843 179.129 -0.286 RESID 23 (L): CA 57.765 57.765 58.002 -0.237 RESID 23 (L): CB 39.919 39.919 41.465 -1.546 RESID 23 (L): H 8.855 8.855 8.715 0.140 RESID 24 (A): N 122.164 122.164 120.462 1.702 RESID 24 (A): HA 4.665 4.665 4.066 0.599 RESID 24 (A): C 183.206 183.206 179.710 3.496 RESID 24 (A): CA 54.812 54.812 54.667 0.145 RESID 24 (A): CB 17.820 17.820 18.319 -0.499 RESID 24 (A): H 8.238 8.238 8.145 0.093 RESID 25 (G): N 106.903 106.903 105.684 1.219 RESID 25 (G): C 174.375 174.375 175.319 -0.944 RESID 25 (G): CA 46.550 46.550 45.336 1.214 RESID 25 (G): H 7.907 7.907 7.586 0.321 RESID 26 (A): N 121.832 121.832 122.383 -0.551 RESID 26 (A): HA 4.505 4.505 4.223 0.282 RESID 26 (A): CA 51.585 51.585 52.680 -1.095 RESID 26 (A): CB 18.799 18.799 19.545 -0.746 RESID 26 (A): H 7.316 7.316 7.924 -0.608 RESID 27 (G): N 106.146 106.146 105.045 1.101 RESID 27 (G): C 174.057 174.057 173.977 0.080 RESID 27 (G): CA 45.333 45.333 44.784 0.549 RESID 27 (G): H 7.868 7.868 8.224 -0.356 RESID 28 (L): N 120.273 120.273 121.509 -1.236 RESID 28 (L): HA 4.575 4.575 4.221 0.354 RESID 28 (L): C 175.988 175.988 176.924 -0.936 RESID 28 (L): CA 53.881 53.881 54.504 -0.623 RESID 28 (L): CB 42.540 42.540 42.053 0.487 RESID 28 (L): H 7.659 7.659 7.533 0.126 RESID 29 (T): N 118.173 118.173 118.651 -0.478 RESID 29 (T): HA 4.346 4.346 4.154 0.192 RESID 29 (T): C 173.344 173.344 173.625 -0.281 RESID 29 (T): CA 62.598 62.598 64.242 -1.644 RESID 29 (T): CB 69.423 69.423 68.791 0.632 RESID 29 (T): H 8.562 8.562 8.164 0.398 RESID 30 (C): N 128.450 128.450 128.035 0.415 RESID 30 (C): HA 6.012 6.012 4.553 1.459 RESID 30 (C): C 173.978 173.978 173.981 -0.003 RESID 30 (C): CA 56.424 56.424 58.071 -1.647 RESID 30 (C): CB 29.615 29.615 28.958 0.657 RESID 30 (C): H 9.035 9.035 8.643 0.392 RESID 31 (T): N 126.377 126.377 125.277 1.100 RESID 31 (T): HA 4.442 4.442 4.522 -0.080 RESID 31 (T): C 172.683 172.683 172.788 -0.105 RESID 31 (T): CA 61.956 61.956 61.350 0.606 RESID 31 (T): CB 70.624 70.624 71.726 -1.102 RESID 31 (T): H 8.510 8.510 8.434 0.076 RESID 32 (T): N 115.988 115.988 113.208 2.780 RESID 32 (T): HA 5.454 5.454 4.801 0.653 RESID 32 (T): C 172.259 172.259 171.711 0.548 RESID 32 (T): CA 59.101 59.101 60.342 -1.241 RESID 32 (T): CB 71.173 71.173 71.302 -0.129 RESID 32 (T): H 8.301 8.301 7.827 0.474 RESID 33 (F): N 117.690 117.690 119.584 -1.894 RESID 33 (F): HA 4.723 4.723 4.711 0.012 RESID 33 (F): C 174.507 174.507 174.715 -0.208 RESID 33 (F): CA 56.504 56.504 58.478 -1.974 RESID 33 (F): CB 43.589 43.589 39.990 3.599 RESID 33 (F): H 8.834 8.834 8.496 0.338 RESID 34 (E): N 118.296 118.296 115.044 3.252 RESID 34 (E): HA 4.451 4.451 4.340 0.111 RESID 34 (E): C 174.957 174.957 174.166 0.791 RESID 34 (E): CA 56.661 56.661 57.112 -0.451 RESID 34 (E): CB 31.792 31.792 31.000 0.792 RESID 34 (E): H 9.096 9.096 8.526 0.570 RESID 35 (N): N 108.486 108.486 114.106 -5.620 RESID 35 (N): HA 4.960 4.960 4.941 0.019 RESID 35 (N): C 175.353 175.353 176.491 -1.138 RESID 35 (N): CA 52.364 52.364 51.917 0.447 RESID 35 (N): CB 40.932 40.932 41.747 -0.815 RESID 35 (N): H 7.286 7.286 7.620 -0.334 RESID 36 (G): N 105.329 105.329 108.051 -2.722 RESID 36 (G): C 174.586 174.586 175.749 -1.163 RESID 36 (G): CA 47.533 47.533 47.200 0.333 RESID 36 (G): H 9.369 9.369 8.790 0.579 RESID 37 (N): N 120.396 120.396 118.991 1.405 RESID 37 (N): HA 4.362 4.362 4.281 0.081 RESID 37 (N): C 178.791 178.791 177.441 1.350 RESID 37 (N): CA 56.843 56.843 56.298 0.545 RESID 37 (N): CB 37.716 37.716 37.996 -0.280 RESID 37 (N): H 8.440 8.440 8.421 0.019 RESID 38 (E): N 119.334 119.334 119.440 -0.106 RESID 38 (E): HA 4.058 4.058 3.874 0.184 RESID 38 (E): C 179.372 179.372 178.744 0.628 RESID 38 (E): CA 58.790 58.790 58.966 -0.176 RESID 38 (E): CB 30.692 30.692 29.570 1.122 RESID 38 (E): H 8.063 8.063 7.687 0.376 RESID 39 (V): N 119.047 119.047 120.081 -1.034 RESID 39 (V): HA 2.599 2.599 2.943 -0.344 RESID 39 (V): C 176.807 176.807 177.930 -1.123 RESID 39 (V): CA 65.222 65.222 65.610 -0.388 RESID 39 (V): CB 31.078 31.078 31.406 -0.328 RESID 39 (V): H 6.844 6.844 7.177 -0.333 RESID 40 (L): N 118.385 118.385 121.556 -3.171 RESID 40 (L): HA 3.929 3.929 4.048 -0.119 RESID 40 (L): C 179.584 179.584 178.578 1.006 RESID 40 (L): CA 57.943 57.943 57.876 0.067 RESID 40 (L): CB 40.932 40.932 40.332 0.600 RESID 40 (L): H 7.715 7.715 8.021 -0.306 RESID 41 (A): N 120.091 120.091 120.661 -0.570 RESID 41 (A): HA 4.158 4.158 3.930 0.228 RESID 41 (A): C 180.562 180.562 178.633 1.929 RESID 41 (A): CA 54.717 54.717 54.964 -0.247 RESID 41 (A): CB 17.853 17.853 17.839 0.014 RESID 41 (A): H 7.671 7.671 7.646 0.025 RESID 42 (A): N 122.650 122.650 119.779 2.871 RESID 42 (A): HA 4.221 4.221 4.265 -0.044 RESID 42 (A): C 180.166 180.166 179.631 0.535 RESID 42 (A): CA 54.974 54.974 53.961 1.013 RESID 42 (A): CB 19.488 19.488 18.358 1.131 RESID 42 (A): H 7.573 7.573 6.999 0.574 RESID 43 (L): N 119.321 119.321 121.636 -2.315 RESID 43 (L): HA 5.260 5.260 4.639 0.621 RESID 43 (L): C 177.389 177.389 179.895 -2.506 RESID 43 (L): CA 55.446 55.446 57.950 -2.504 RESID 43 (L): CB 42.879 42.879 41.967 0.912 RESID 43 (L): H 8.289 8.289 8.486 -0.197 RESID 44 (A): N 118.995 118.995 120.084 -1.089 RESID 44 (A): HA 4.232 4.232 4.123 0.109 RESID 44 (A): C 178.738 178.738 179.025 -0.287 RESID 44 (A): CA 54.353 54.353 54.692 -0.339 RESID 44 (A): CB 18.674 18.674 18.656 0.018 RESID 44 (A): H 7.307 7.307 7.997 -0.690 RESID 45 (S): N 108.530 108.530 112.015 -3.485 RESID 45 (S): HA 4.761 4.761 4.517 0.244 RESID 45 (S): C 173.344 173.344 174.963 -1.619 RESID 45 (S): CA 58.682 58.682 60.288 -1.606 RESID 45 (S): CB 65.446 65.446 63.950 1.496 RESID 45 (S): H 7.772 7.772 7.547 0.225 RESID 46 (K): N 122.965 122.965 118.359 4.606 RESID 46 (K): HA 4.608 4.608 4.621 -0.013 RESID 46 (K): C 172.815 172.815 174.127 -1.312 RESID 46 (K): CA 55.601 55.601 55.516 0.085 RESID 46 (K): CB 36.399 36.399 36.533 -0.134 RESID 46 (K): H 8.096 8.096 8.347 -0.251 RESID 47 (T): N 111.524 111.524 113.508 -1.984 RESID 47 (T): HA 4.307 4.307 4.506 -0.199 RESID 47 (T): CA 57.896 57.896 58.308 -0.412 RESID 47 (T): CB 70.570 70.570 69.446 1.124 RESID 47 (T): H 7.708 7.708 8.207 -0.499 RESID 48 (P): HA 3.944 3.944 3.932 0.012 RESID 48 (P): C 173.079 173.079 175.925 -2.846 RESID 48 (P): CA 60.922 60.922 61.889 -0.967 RESID 48 (P): CB 30.353 30.353 32.059 -1.706 RESID 49 (D): N 115.001 115.001 118.229 -3.228 RESID 49 (D): HA 4.460 4.460 4.474 -0.014 RESID 49 (D): C 175.591 175.591 175.553 0.038 RESID 49 (D): CA 56.504 56.504 55.785 0.719 RESID 49 (D): CB 42.625 42.625 41.715 0.910 RESID 49 (D): H 8.535 8.535 8.166 0.369 RESID 50 (V): N 111.832 111.832 114.642 -2.810 RESID 50 (V): HA 4.316 4.316 4.388 -0.072 RESID 50 (V): C 171.572 171.572 173.226 -1.654 RESID 50 (V): CA 60.398 60.398 61.168 -0.770 RESID 50 (V): CB 34.650 34.650 33.439 1.211 RESID 50 (V): H 7.194 7.194 7.255 -0.061 RESID 51 (L): N 127.785 127.785 128.892 -1.107 RESID 51 (L): HA 5.376 5.376 5.502 -0.126 RESID 51 (L): C 173.264 173.264 174.736 -1.472 RESID 51 (L): CA 53.137 53.137 53.108 0.029 RESID 51 (L): CB 46.680 46.680 46.063 0.617 RESID 51 (L): H 8.049 8.049 8.472 -0.423 RESID 52 (L): N 128.943 128.943 125.634 3.309 RESID 52 (L): HA 5.312 5.312 5.149 0.163 RESID 52 (L): C 174.692 174.692 176.663 -1.971 RESID 52 (L): CA 54.313 54.313 53.547 0.766 RESID 52 (L): CB 43.961 43.961 41.957 2.004 RESID 52 (L): H 9.278 9.278 7.932 1.346 RESID 53 (S): N 116.717 116.717 117.176 -0.459 RESID 53 (S): HA 5.395 5.395 4.355 1.040 RESID 53 (S): C 173.608 173.608 173.488 0.120 RESID 53 (S): CA 56.226 56.226 60.133 -3.908 RESID 53 (S): CB 65.753 65.753 64.273 1.480 RESID 53 (S): H 9.256 9.256 8.373 0.883 RESID 54 (D): N 127.909 127.909 118.342 9.567 RESID 54 (D): HA 5.622 5.622 5.229 0.393 RESID 54 (D): C 175.723 175.723 175.523 0.200 RESID 54 (D): CA 53.268 53.268 53.443 -0.175 RESID 54 (D): CB 44.386 44.386 43.844 0.542 RESID 54 (D): H 8.219 8.219 8.462 -0.243 RESID 55 (I): N 117.015 117.015 122.804 -5.789 RESID 55 (I): HA 4.116 4.116 3.899 0.217 RESID 55 (I): C 176.913 176.913 176.573 0.340 RESID 55 (I): CA 65.290 65.290 63.800 1.490 RESID 55 (I): CB 38.487 38.487 38.775 -0.288 RESID 55 (I): H 7.812 7.812 8.542 -0.730 RESID 56 (R): N 117.365 117.365 121.449 -4.084 RESID 56 (R): HA 4.379 4.379 4.216 0.163 RESID 56 (R): C 172.788 172.788 174.539 -1.751 RESID 56 (R): CA 57.034 57.034 56.424 0.610 RESID 56 (R): CB 27.600 27.600 28.724 -1.124 RESID 56 (R): H 8.991 8.991 7.622 1.369 RESID 57 (M): N 129.539 129.539 124.520 5.019 RESID 57 (M): HA 4.767 4.767 4.848 -0.081 RESID 57 (M): CA 53.641 53.641 52.864 0.777 RESID 57 (M): CB 36.484 36.484 36.226 0.258 RESID 57 (M): H 7.501 7.501 8.049 -0.548 RESID 58 (P): HA 4.379 4.379 4.412 -0.033 RESID 58 (P): C 177.495 177.495 177.582 -0.087 RESID 58 (P): CA 63.104 63.104 63.670 -0.566 RESID 58 (P): CB 31.922 31.922 32.331 -0.409 RESID 59 (G): N 112.312 112.312 108.149 4.163 RESID 59 (G): C 173.793 173.793 174.866 -1.073 RESID 59 (G): CA 46.430 46.430 46.637 -0.207 RESID 59 (G): H 8.656 8.656 8.516 0.140 RESID 60 (M): N 124.343 124.343 119.123 5.220 RESID 60 (M): HA 4.344 4.344 4.566 -0.222 RESID 60 (M): C 174.190 174.190 175.055 -0.865 RESID 60 (M): CA 55.871 55.871 56.432 -0.561 RESID 60 (M): CB 34.955 34.955 33.981 0.974 RESID 60 (M): H 7.778 7.778 8.112 -0.334 RESID 61 (D): N 124.993 124.993 114.797 10.196 RESID 61 (D): HA 4.870 4.870 4.830 0.040 RESID 61 (D): C 176.966 176.966 175.688 1.278 RESID 61 (D): CA 53.490 53.490 53.918 -0.428 RESID 61 (D): CB 42.347 42.347 42.994 -0.647 RESID 61 (D): H 8.378 8.378 7.559 0.819 RESID 62 (G): N 105.163 105.163 106.189 -1.026 RESID 62 (G): C 175.935 175.935 175.858 0.077 RESID 62 (G): CA 46.755 46.755 45.984 0.770 RESID 62 (G): H 10.153 10.153 8.472 1.681 RESID 63 (L): N 120.509 120.509 121.132 -0.623 RESID 63 (L): HA 4.293 4.293 4.056 0.237 RESID 63 (L): C 179.293 179.293 178.205 1.088 RESID 63 (L): CA 57.148 57.148 57.373 -0.225 RESID 63 (L): CB 40.053 40.053 41.393 -1.340 RESID 63 (L): H 8.119 8.119 7.998 0.121 RESID 64 (A): N 126.234 126.234 120.844 5.390 RESID 64 (A): HA 4.112 4.112 4.038 0.074 RESID 64 (A): C 181.223 181.223 178.578 2.645 RESID 64 (A): CA 54.802 54.802 54.523 0.279 RESID 64 (A): CB 18.133 18.133 18.049 0.084 RESID 64 (A): H 8.303 8.303 8.133 0.170 RESID 65 (L): N 120.067 120.067 117.851 2.216 RESID 65 (L): HA 4.044 4.044 4.237 -0.193 RESID 65 (L): C 177.548 177.548 178.809 -1.261 RESID 65 (L): CA 58.197 58.197 56.969 1.228 RESID 65 (L): CB 41.727 41.727 42.322 -0.595 RESID 65 (L): H 8.398 8.398 7.514 0.884 RESID 66 (L): N 120.890 120.890 121.202 -0.312 RESID 66 (L): HA 3.848 3.848 3.946 -0.098 RESID 66 (L): C 177.230 177.230 178.239 -1.009 RESID 66 (L): CA 58.736 58.736 57.630 1.106 RESID 66 (L): CB 41.803 41.803 41.780 0.023 RESID 66 (L): H 8.203 8.203 7.913 0.290 RESID 67 (K): N 116.919 116.919 118.359 -1.440 RESID 67 (K): HA 4.004 4.004 3.940 0.064 RESID 67 (K): C 179.452 179.452 179.081 0.371 RESID 67 (K): CA 59.733 59.733 59.065 0.668 RESID 67 (K): CB 32.415 32.415 32.157 0.258 RESID 67 (K): H 7.667 7.667 8.058 -0.391 RESID 68 (Q): N 116.851 116.851 118.670 -1.819 RESID 68 (Q): HA 4.046 4.046 4.090 -0.044 RESID 68 (Q): C 179.319 179.319 178.263 1.056 RESID 68 (Q): CA 58.820 58.820 58.922 -0.102 RESID 68 (Q): CB 28.660 28.660 29.465 -0.805 RESID 68 (Q): H 7.677 7.677 7.829 -0.152 RESID 69 (I): N 120.670 120.670 115.561 5.109 RESID 69 (I): HA 3.564 3.564 3.870 -0.306 RESID 69 (I): C 177.786 177.786 177.623 0.163 RESID 69 (I): CA 65.381 65.381 64.139 1.242 RESID 69 (I): CB 37.186 37.186 37.433 -0.247 RESID 69 (I): H 8.918 8.918 7.470 1.448 RESID 70 (K): N 118.002 118.002 117.460 0.542 RESID 70 (K): HA 3.936 3.936 4.167 -0.231 RESID 70 (K): C 177.944 177.944 178.203 -0.259 RESID 70 (K): CA 57.351 57.351 57.712 -0.361 RESID 70 (K): CB 31.440 31.440 32.329 -0.889 RESID 70 (K): H 8.592 8.592 7.943 0.649 RESID 71 (Q): N 114.891 114.891 117.786 -2.895 RESID 71 (Q): HA 4.063 4.063 4.232 -0.169 RESID 71 (Q): C 177.019 177.019 178.132 -1.113 RESID 71 (Q): CA 58.007 58.007 56.954 1.053 RESID 71 (Q): CB 29.168 29.168 29.422 -0.254 RESID 71 (Q): H 7.266 7.266 7.453 -0.187 RESID 72 (R): N 116.364 116.364 119.488 -3.124 RESID 72 (R): HA 4.130 4.130 3.962 0.168 RESID 72 (R): C 175.803 175.803 175.705 0.098 RESID 72 (R): CA 57.174 57.174 58.167 -0.993 RESID 72 (R): CB 32.638 32.638 30.483 2.155 RESID 72 (R): H 7.254 7.254 8.197 -0.943 RESID 73 (H): N 116.981 116.981 109.982 6.999 RESID 73 (H): HA 4.994 4.994 4.897 0.097 RESID 73 (H): CA 53.252 53.252 53.270 -0.018 RESID 73 (H): CB 31.026 31.026 29.631 1.395 RESID 73 (H): H 8.828 8.828 7.200 1.628 RESID 74 (P): HA 4.435 4.435 4.546 -0.111 RESID 74 (P): C 178.156 178.156 176.969 1.187 RESID 74 (P): CA 65.284 65.284 64.014 1.269 RESID 74 (P): CB 32.130 32.130 31.902 0.228 RESID 75 (M): N 114.676 114.676 116.406 -1.730 RESID 75 (M): HA 4.587 4.587 4.348 0.239 RESID 75 (M): C 176.067 176.067 176.507 -0.440 RESID 75 (M): CA 54.304 54.304 55.885 -1.581 RESID 75 (M): CB 31.623 31.623 32.825 -1.202 RESID 75 (M): H 8.648 8.648 7.857 0.791 RESID 76 (L): N 125.720 125.720 119.598 6.122 RESID 76 (L): HA 4.293 4.293 4.605 -0.312 RESID 76 (L): CA 53.472 53.472 52.230 1.242 RESID 76 (L): CB 43.540 43.540 41.776 1.764 RESID 76 (L): H 7.342 7.342 7.446 -0.104 RESID 77 (P): HA 4.440 4.440 4.474 -0.034 RESID 77 (P): C 175.062 175.062 175.666 -0.604 RESID 77 (P): CA 62.841 62.841 62.734 0.107 RESID 77 (P): CB 31.903 31.903 32.193 -0.290 RESID 78 (V): N 123.116 123.116 122.517 0.599 RESID 78 (V): HA 5.093 5.093 4.273 0.820 RESID 78 (V): C 175.776 175.776 174.662 1.114 RESID 78 (V): CA 60.083 60.083 61.276 -1.193 RESID 78 (V): CB 34.245 34.245 35.153 -0.908 RESID 78 (V): H 8.369 8.369 8.140 0.229 RESID 79 (I): N 129.166 129.166 125.338 3.828 RESID 79 (I): HA 4.499 4.499 4.488 0.011 RESID 79 (I): C 174.295 174.295 175.246 -0.951 RESID 79 (I): CA 60.030 60.030 60.134 -0.104 RESID 79 (I): CB 40.222 40.222 40.176 0.046 RESID 79 (I): H 9.436 9.436 7.996 1.440 RESID 80 (I): N 128.234 128.234 127.746 0.488 RESID 80 (I): HA 5.253 5.253 4.486 0.767 RESID 80 (I): C 173.449 173.449 174.405 -0.956 RESID 80 (I): CA 56.265 56.265 60.377 -4.112 RESID 80 (I): CB 38.176 38.176 37.450 0.726 RESID 80 (I): H 7.920 7.920 8.129 -0.209 RESID 81 (M): N 124.079 124.079 128.342 -4.263 RESID 81 (M): HA 5.489 5.489 4.676 0.813 RESID 81 (M): C 173.820 173.820 173.814 0.006 RESID 81 (M): CA 52.889 52.889 54.877 -1.988 RESID 81 (M): CB 36.663 36.663 34.908 1.754 RESID 81 (M): H 9.028 9.028 8.432 0.596 RESID 82 (T): N 108.434 108.434 118.464 -10.030 RESID 82 (T): HA 5.134 5.134 4.912 0.222 RESID 82 (T): C 172.550 172.550 172.364 0.186 RESID 82 (T): CA 60.642 60.642 60.853 -0.211 RESID 82 (T): CB 68.843 68.843 70.837 -1.994 RESID 82 (T): H 7.098 7.098 8.002 -0.904 RESID 83 (A): N 128.991 128.991 122.961 6.030 RESID 83 (A): HA 4.678 4.678 4.794 -0.116 RESID 83 (A): C 177.812 177.812 178.391 -0.579 RESID 83 (A): CA 52.457 52.457 51.322 1.135 RESID 83 (A): CB 19.396 19.396 20.307 -0.911 RESID 83 (A): H 8.590 8.590 8.395 0.195 RESID 84 (H): N 121.904 121.904 115.213 6.691 RESID 84 (H): HA 4.576 4.576 4.473 0.103 RESID 84 (H): C 175.512 175.512 177.388 -1.876 RESID 84 (H): CA 56.674 56.674 57.302 -0.628 RESID 84 (H): CB 29.589 29.589 29.593 -0.004 RESID 84 (H): H 8.865 8.865 8.942 -0.077 RESID 85 (S): N 114.679 114.679 115.421 -0.742 RESID 85 (S): HA 4.303 4.303 3.962 0.341 RESID 85 (S): C 174.560 174.560 174.703 -0.143 RESID 85 (S): CA 58.970 58.970 60.414 -1.444 RESID 85 (S): CB 62.829 62.829 63.330 -0.501 RESID 85 (S): H 8.016 8.016 8.363 -0.347 RESID 86 (D): N 122.325 122.325 118.289 4.036 RESID 86 (D): HA 4.761 4.761 4.746 0.015 RESID 86 (D): C 176.094 176.094 174.727 1.367 RESID 86 (D): CA 53.627 53.627 53.643 -0.016 RESID 86 (D): CB 40.942 40.942 40.504 0.438 RESID 86 (D): H 8.054 8.054 7.622 0.432 RESID 87 (L): N 122.041 122.041 122.409 -0.368 RESID 87 (L): HA 4.069 4.069 4.108 -0.039 RESID 87 (L): C 177.892 177.892 177.824 0.068 RESID 87 (L): CA 57.182 57.182 56.722 0.460 RESID 87 (L): CB 42.015 42.015 42.477 -0.462 RESID 87 (L): H 8.005 8.005 7.365 0.640 RESID 88 (D): N 118.050 118.050 120.284 -2.234 RESID 88 (D): HA 4.370 4.370 4.300 0.070 RESID 88 (D): C 178.103 178.103 177.404 0.699 RESID 88 (D): CA 56.342 56.342 56.817 -0.475 RESID 88 (D): CB 40.280 40.280 40.314 -0.034 RESID 88 (D): H 8.243 8.243 8.555 -0.312 RESID 89 (A): N 122.780 122.780 120.458 2.322 RESID 89 (A): HA 4.038 4.038 4.035 0.003 RESID 89 (A): C 178.526 178.526 178.638 -0.112 RESID 89 (A): CA 54.655 54.655 54.204 0.451 RESID 89 (A): CB 18.809 18.809 18.382 0.427 RESID 89 (A): H 7.890 7.890 7.637 0.253 RESID 90 (A): N 120.040 120.040 121.307 -1.267 RESID 90 (A): HA 3.254 3.254 3.783 -0.529 RESID 90 (A): C 178.976 178.976 179.434 -0.458 RESID 90 (A): CA 55.050 55.050 54.888 0.162 RESID 90 (A): CB 17.725 17.725 17.922 -0.197 RESID 90 (A): H 7.513 7.513 7.729 -0.216 RESID 91 (V): N 116.635 116.635 117.383 -0.748 RESID 91 (V): HA 3.637 3.637 4.120 -0.483 RESID 91 (V): C 178.632 178.632 178.078 0.554 RESID 91 (V): CA 65.971 65.971 64.379 1.591 RESID 91 (V): CB 31.623 31.623 31.118 0.505 RESID 91 (V): H 7.877 7.877 7.311 0.566 RESID 92 (S): N 115.439 115.439 116.489 -1.050 RESID 92 (S): HA 4.215 4.215 4.062 0.153 RESID 92 (S): C 175.961 175.961 176.722 -0.761 RESID 92 (S): CA 61.401 61.401 61.929 -0.528 RESID 92 (S): CB 62.966 62.966 62.814 0.152 RESID 92 (S): H 7.912 7.912 7.565 0.347 RESID 93 (A): N 122.647 122.647 123.543 -0.896 RESID 93 (A): HA 3.786 3.786 3.980 -0.194 RESID 93 (A): C 179.293 179.293 179.733 -0.440 RESID 93 (A): CA 55.172 55.172 54.853 0.319 RESID 93 (A): CB 17.161 17.161 17.934 -0.773 RESID 93 (A): H 8.199 8.199 8.252 -0.053 RESID 94 (Y): N 117.796 117.796 118.132 -0.336 RESID 94 (Y): HA 4.283 4.283 4.176 0.107 RESID 94 (Y): C 179.954 179.954 178.776 1.178 RESID 94 (Y): CA 61.216 61.216 61.294 -0.078 RESID 94 (Y): CB 37.716 37.716 37.923 -0.207 RESID 94 (Y): H 8.065 8.065 7.471 0.594 RESID 95 (Q): N 120.057 120.057 116.803 3.254 RESID 95 (Q): HA 4.005 4.005 4.145 -0.140 RESID 95 (Q): C 177.680 177.680 177.531 0.149 RESID 95 (Q): CA 58.471 58.471 58.055 0.416 RESID 95 (Q): CB 28.334 28.334 28.582 -0.248 RESID 95 (Q): H 8.513 8.513 7.903 0.610 RESID 96 (Q): N 115.323 115.323 117.124 -1.801 RESID 96 (Q): HA 4.321 4.321 4.333 -0.012 RESID 96 (Q): C 175.538 175.538 176.273 -0.735 RESID 96 (Q): CA 55.379 55.379 56.294 -0.915 RESID 96 (Q): CB 28.915 28.915 29.883 -0.968 RESID 96 (Q): H 7.774 7.774 7.853 -0.079 RESID 97 (G): N 104.173 104.173 106.086 -1.913 RESID 97 (G): C 175.168 175.168 173.059 2.109 RESID 97 (G): CA 45.491 45.491 44.734 0.757 RESID 97 (G): H 7.576 7.576 7.705 -0.129 RESID 98 (A): N 123.484 123.484 120.794 2.690 RESID 98 (A): HA 4.266 4.266 4.631 -0.365 RESID 98 (A): C 176.067 176.067 176.334 -0.267 RESID 98 (A): CA 53.008 53.008 50.874 2.134 RESID 98 (A): CB 18.556 18.556 20.550 -1.994 RESID 98 (A): H 8.358 8.358 7.495 0.863 RESID 99 (F): N 123.551 123.551 120.790 2.761 RESID 99 (F): HA 4.259 4.259 4.653 -0.394 RESID 99 (F): C 175.432 175.432 175.490 -0.058 RESID 99 (F): CA 60.274 60.274 59.904 0.370 RESID 99 (F): CB 40.375 40.375 40.779 -0.404 RESID 99 (F): H 9.477 9.477 8.449 1.028 RESID 100 (D): N 110.678 110.678 114.414 -3.736 RESID 100 (D): HA 4.547 4.547 5.031 -0.484 RESID 100 (D): C 173.053 173.053 173.866 -0.813 RESID 100 (D): CA 52.527 52.527 54.103 -1.576 RESID 100 (D): CB 44.789 44.789 44.251 0.538 RESID 100 (D): H 7.683 7.683 7.943 -0.260 RESID 101 (Y): N 122.174 122.174 121.540 0.634 RESID 101 (Y): HA 5.425 5.425 5.195 0.230 RESID 101 (Y): C 172.550 172.550 174.596 -2.046 RESID 101 (Y): CA 55.865 55.865 56.236 -0.371 RESID 101 (Y): CB 41.760 41.760 39.593 2.167 RESID 101 (Y): H 9.874 9.874 8.339 1.535 RESID 102 (L): N 129.337 129.337 130.897 -1.560 RESID 102 (L): HA 4.677 4.677 4.625 0.052 RESID 102 (L): CA 50.418 50.418 51.002 -0.584 RESID 102 (L): CB 45.066 45.066 42.636 2.430 RESID 102 (L): H 8.974 8.974 8.085 0.889 RESID 103 (P): HA 4.552 4.552 4.426 0.126 RESID 103 (P): C 176.067 176.067 175.528 0.539 RESID 103 (P): CA 61.951 61.951 62.324 -0.373 RESID 103 (P): CB 31.829 31.829 32.312 -0.483 RESID 104 (K): N 118.403 118.403 119.812 -1.409 RESID 104 (K): HA 4.459 4.459 5.056 -0.597 RESID 104 (K): CA 53.204 53.204 53.286 -0.082 RESID 104 (K): CB 34.500 34.500 31.961 2.539 RESID 104 (K): H 8.013 8.013 8.180 -0.167 RESID 105 (P): HA 4.258 4.258 4.520 -0.262 RESID 105 (P): C 174.930 174.930 176.063 -1.133 RESID 105 (P): CA 62.213 62.213 63.096 -0.883 RESID 105 (P): CB 34.151 34.151 31.930 2.221 RESID 106 (F): N 116.796 116.796 120.228 -3.432 RESID 106 (F): HA 5.169 5.169 4.786 0.383 RESID 106 (F): C 175.194 175.194 174.691 0.503 RESID 106 (F): CA 53.244 53.244 55.496 -2.252 RESID 106 (F): CB 40.477 40.477 41.008 -0.531 RESID 106 (F): H 7.399 7.399 7.573 -0.174 RESID 107 (D): N 122.212 122.212 122.575 -0.363 RESID 107 (D): HA 4.823 4.823 4.918 -0.095 RESID 107 (D): C 177.812 177.812 177.226 0.586 RESID 107 (D): CA 53.392 53.392 53.594 -0.202 RESID 107 (D): CB 42.455 42.455 41.311 1.144 RESID 107 (D): H 9.047 9.047 8.591 0.456 RESID 108 (I): N 127.963 127.963 122.637 5.326 RESID 108 (I): HA 3.949 3.949 3.902 0.047 RESID 108 (I): C 176.226 176.226 176.853 -0.627 RESID 108 (I): CA 63.105 63.105 63.978 -0.873 RESID 108 (I): CB 37.665 37.665 37.143 0.522 RESID 108 (I): H 8.898 8.898 8.459 0.439 RESID 109 (D): N 119.804 119.804 121.061 -1.257 RESID 109 (D): HA 4.393 4.393 4.329 0.064 RESID 109 (D): C 179.848 179.848 179.006 0.842 RESID 109 (D): CA 57.483 57.483 58.311 -0.828 RESID 109 (D): CB 39.986 39.986 40.240 -0.254 RESID 109 (D): H 8.098 8.098 8.561 -0.463 RESID 110 (E): N 121.667 121.667 118.784 2.883 RESID 110 (E): HA 4.085 4.085 4.298 -0.213 RESID 110 (E): C 178.976 178.976 178.233 0.743 RESID 110 (E): CA 58.790 58.790 57.952 0.838 RESID 110 (E): CB 29.330 29.330 30.085 -0.755 RESID 110 (E): H 8.059 8.059 8.124 -0.066 RESID 111 (A): N 122.208 122.208 123.582 -1.374 RESID 111 (A): HA 3.758 3.758 4.124 -0.366 RESID 111 (A): C 178.605 178.605 179.629 -1.024 RESID 111 (A): CA 55.320 55.320 55.223 0.097 RESID 111 (A): CB 18.174 18.174 18.537 -0.363 RESID 111 (A): H 7.903 7.903 7.571 0.332 RESID 112 (V): N 116.429 116.429 118.585 -2.156 RESID 112 (V): HA 3.194 3.194 3.616 -0.422 RESID 112 (V): C 177.230 177.230 177.844 -0.614 RESID 112 (V): CA 67.154 67.154 66.614 0.540 RESID 112 (V): CB 31.538 31.538 31.120 0.418 RESID 112 (V): H 8.032 8.032 8.603 -0.571 RESID 113 (A): N 120.198 120.198 120.292 -0.094 RESID 113 (A): HA 4.159 4.159 4.282 -0.123 RESID 113 (A): C 180.589 180.589 179.304 1.285 RESID 113 (A): CA 54.902 54.902 54.306 0.596 RESID 113 (A): CB 17.980 17.980 18.681 -0.701 RESID 113 (A): H 7.723 7.723 7.719 0.004 RESID 114 (L): N 120.742 120.742 120.080 0.662 RESID 114 (L): HA 4.102 4.102 4.230 -0.128 RESID 114 (L): C 178.605 178.605 178.251 0.354 RESID 114 (L): CA 58.181 58.181 57.268 0.913 RESID 114 (L): CB 42.032 42.032 42.108 -0.076 RESID 114 (L): H 7.928 7.928 7.472 0.456 RESID 115 (V): N 119.478 119.478 119.469 0.009 RESID 115 (V): HA 3.250 3.250 3.583 -0.333 RESID 115 (V): C 177.548 177.548 178.149 -0.601 RESID 115 (V): CA 67.168 67.168 65.984 1.184 RESID 115 (V): CB 30.760 30.760 30.908 -0.148 RESID 115 (V): H 7.846 7.846 8.250 -0.404 RESID 116 (E): N 117.570 117.570 117.293 0.277 RESID 116 (E): HA 3.809 3.809 4.040 -0.231 RESID 116 (E): C 179.557 179.557 178.662 0.895 RESID 116 (E): CA 59.974 59.974 58.654 1.320 RESID 116 (E): CB 29.084 29.084 29.041 0.043 RESID 116 (E): H 8.462 8.462 8.105 0.357 RESID 117 (R): N 120.263 120.263 119.940 0.323 RESID 117 (R): HA 4.109 4.109 4.104 0.005 RESID 117 (R): C 178.500 178.500 178.016 0.484 RESID 117 (R): CA 59.411 59.411 59.451 -0.040 RESID 117 (R): CB 30.414 30.414 30.138 0.276 RESID 117 (R): H 8.090 8.090 7.550 0.540 RESID 118 (A): N 122.157 122.157 119.190 2.967 RESID 118 (A): HA 3.467 3.467 4.368 -0.901 RESID 118 (A): C 178.632 178.632 179.735 -1.103 RESID 118 (A): CA 54.739 54.739 53.858 0.881 RESID 118 (A): CB 18.280 18.280 18.662 -0.382 RESID 118 (A): H 8.005 8.005 7.197 0.808 RESID 119 (I): N 115.429 115.429 119.533 -4.104 RESID 119 (I): HA 3.706 3.706 3.770 -0.064 RESID 119 (I): C 177.442 177.442 177.636 -0.194 RESID 119 (I): CA 63.910 63.910 64.667 -0.757 RESID 119 (I): CB 37.939 37.939 37.728 0.211 RESID 119 (I): H 7.788 7.788 7.455 0.333 RESID 120 (S): N 114.902 114.902 113.129 1.773 RESID 120 (S): HA 4.285 4.285 4.154 0.131 RESID 120 (S): C 175.142 175.142 176.290 -1.148 RESID 120 (S): CA 59.871 59.871 61.245 -1.374 RESID 120 (S): CB 63.522 63.522 63.126 0.396 RESID 120 (S): H 7.881 7.881 8.355 -0.474 RESID 121 (H): N 119.927 119.927 120.761 -0.834 RESID 121 (H): HA 4.439 4.439 4.405 0.034 RESID 121 (H): C 174.957 174.957 176.170 -1.213 RESID 121 (H): CA 57.362 57.362 58.903 -1.541 RESID 121 (H): CB 29.496 29.496 30.456 -0.960 RESID 121 (H): H 7.960 7.960 8.054 -0.094 RESID 122 (Y): N 118.745 118.745 114.200 4.545 RESID 122 (Y): HA 4.455 4.455 4.851 -0.396 RESID 122 (Y): C 175.353 175.353 174.537 0.816 RESID 122 (Y): CA 58.528 58.528 56.043 2.485 RESID 122 (Y): CB 38.726 38.726 38.677 0.049 RESID 122 (Y): H 7.776 7.776 7.628 0.148 RESID 123 (Q): N 121.424 121.424 118.121 3.303 RESID 123 (Q): HA 4.294 4.294 3.719 0.575 RESID 123 (Q): C 174.560 174.560 173.921 0.639 RESID 123 (Q): CA 55.658 55.658 57.116 -1.458 RESID 123 (Q): CB 29.877 29.877 28.989 0.888 RESID 123 (Q): H 7.904 7.904 7.189 0.715 N HA C CA CB H RESID 3 (R): 1.765 0.326 1.514 -1.083 1.171 -0.141 RESID 4 (G): 1.130 ----- -1.602 0.884 ----- -0.262 RESID 5 (I): 1.823 0.719 0.217 -2.020 1.147 1.253 RESID 6 (V): 1.635 0.504 -0.364 -2.103 1.497 0.999 RESID 7 (W): -0.626 1.356 -0.067 -1.455 2.828 0.409 RESID 8 (V): -1.314 0.664 -0.127 -0.955 1.534 0.148 RESID 9 (V): -1.097 0.943 -1.385 -3.456 2.002 0.566 RESID 10 (D): -0.696 -0.261 0.883 1.963 0.553 -0.158 RESID 11 (D): 2.974 -0.241 0.085 1.635 -1.474 0.561 RESID 12 (D): 2.865 0.024 0.875 -1.464 -2.688 2.460 RESID 13 (S): 3.110 -0.498 0.002 0.158 -0.567 0.195 RESID 14 (S): 0.985 -0.066 0.423 0.152 -0.521 0.301 RESID 15 (I): 2.708 -0.011 -0.214 -0.717 -1.004 -0.331 RESID 16 (R): -4.194 -0.458 -0.946 1.699 -0.063 -1.017 RESID 17 (W): -5.104 0.070 0.873 -0.949 -0.199 -0.437 RESID 18 (V): -0.046 0.922 1.428 0.641 1.377 0.544 RESID 19 (L): -1.107 0.219 -0.918 0.275 0.240 0.749 RESID 20 (E): 0.182 0.127 -0.780 1.067 -0.354 0.169 RESID 21 (R): -1.603 -0.075 1.793 -0.007 0.068 -0.776 RESID 22 (A): 0.242 -0.074 0.751 0.084 0.579 0.348 RESID 23 (L): -1.840 0.030 -0.286 -0.237 -1.546 0.140 RESID 24 (A): 1.702 0.599 3.496 0.145 -0.499 0.093 RESID 25 (G): 1.219 ----- -0.944 1.214 ----- 0.321 RESID 26 (A): -0.551 0.282 ----- -1.095 -0.746 -0.608 RESID 27 (G): 1.101 ----- 0.080 0.549 ----- -0.356 RESID 28 (L): -1.236 0.354 -0.936 -0.623 0.487 0.126 RESID 29 (T): -0.478 0.192 -0.281 -1.644 0.632 0.398 RESID 30 (C): 0.415 1.459 -0.003 -1.647 0.657 0.392 RESID 31 (T): 1.100 -0.080 -0.105 0.606 -1.102 0.076 RESID 32 (T): 2.780 0.653 0.548 -1.241 -0.129 0.474 RESID 33 (F): -1.894 0.012 -0.208 -1.974 3.599 0.338 RESID 34 (E): 3.252 0.111 0.791 -0.451 0.792 0.570 RESID 35 (N): -5.620 0.019 -1.138 0.447 -0.815 -0.334 RESID 36 (G): -2.722 ----- -1.163 0.333 ----- 0.579 RESID 37 (N): 1.405 0.081 1.350 0.545 -0.280 0.019 RESID 38 (E): -0.106 0.184 0.628 -0.176 1.122 0.376 RESID 39 (V): -1.034 -0.344 -1.123 -0.388 -0.328 -0.333 RESID 40 (L): -3.171 -0.119 1.006 0.067 0.600 -0.306 RESID 41 (A): -0.570 0.228 1.929 -0.247 0.014 0.025 RESID 42 (A): 2.871 -0.044 0.535 1.013 1.131 0.574 RESID 43 (L): -2.315 0.621 -2.506 -2.504 0.912 -0.197 RESID 44 (A): -1.089 0.109 -0.287 -0.339 0.018 -0.690 RESID 45 (S): -3.485 0.244 -1.619 -1.606 1.496 0.225 RESID 46 (K): 4.606 -0.013 -1.312 0.085 -0.134 -0.251 RESID 47 (T): -1.984 -0.199 ----- -0.412 1.124 -0.499 RESID 48 (P): ----- 0.012 -2.846 -0.967 -1.706 ----- RESID 49 (D): -3.228 -0.014 0.038 0.719 0.910 0.369 RESID 50 (V): -2.810 -0.072 -1.654 -0.770 1.211 -0.061 RESID 51 (L): -1.107 -0.126 -1.472 0.029 0.617 -0.423 RESID 52 (L): 3.309 0.163 -1.971 0.766 2.004 1.346 RESID 53 (S): -0.459 1.040 0.120 -3.908 1.480 0.883 RESID 54 (D): 9.567 0.393 0.200 -0.175 0.542 -0.243 RESID 55 (I): -5.789 0.217 0.340 1.490 -0.288 -0.730 RESID 56 (R): -4.084 0.163 -1.751 0.610 -1.124 1.369 RESID 57 (M): 5.019 -0.081 ----- 0.777 0.258 -0.548 RESID 58 (P): ----- -0.033 -0.087 -0.566 -0.409 ----- RESID 59 (G): 4.163 ----- -1.073 -0.207 ----- 0.140 RESID 60 (M): 5.220 -0.222 -0.865 -0.561 0.974 -0.334 RESID 61 (D): 10.196 0.040 1.278 -0.428 -0.647 0.819 RESID 62 (G): -1.026 ----- 0.077 0.770 ----- 1.681 RESID 63 (L): -0.623 0.237 1.088 -0.225 -1.340 0.121 RESID 64 (A): 5.390 0.074 2.645 0.279 0.084 0.170 RESID 65 (L): 2.216 -0.193 -1.261 1.228 -0.595 0.884 RESID 66 (L): -0.312 -0.098 -1.009 1.106 0.023 0.290 RESID 67 (K): -1.440 0.064 0.371 0.668 0.258 -0.391 RESID 68 (Q): -1.819 -0.044 1.056 -0.102 -0.805 -0.152 RESID 69 (I): 5.109 -0.306 0.163 1.242 -0.247 1.448 RESID 70 (K): 0.542 -0.231 -0.259 -0.361 -0.889 0.649 RESID 71 (Q): -2.895 -0.169 -1.113 1.053 -0.254 -0.187 RESID 72 (R): -3.124 0.168 0.098 -0.993 2.155 -0.943 RESID 73 (H): 6.999 0.097 ----- -0.018 1.395 1.628 RESID 74 (P): ----- -0.111 1.187 1.269 0.228 ----- RESID 75 (M): -1.730 0.239 -0.440 -1.581 -1.202 0.791 RESID 76 (L): 6.122 -0.312 ----- 1.242 1.764 -0.104 RESID 77 (P): ----- -0.034 -0.604 0.107 -0.290 ----- RESID 78 (V): 0.599 0.820 1.114 -1.193 -0.908 0.229 RESID 79 (I): 3.828 0.011 -0.951 -0.104 0.046 1.440 RESID 80 (I): 0.488 0.767 -0.956 -4.112 0.726 -0.209 RESID 81 (M): -4.263 0.813 0.006 -1.988 1.754 0.596 RESID 82 (T): -10.030 0.222 0.186 -0.211 -1.994 -0.904 RESID 83 (A): 6.030 -0.116 -0.579 1.135 -0.911 0.195 RESID 84 (H): 6.691 0.103 -1.876 -0.628 -0.004 -0.077 RESID 85 (S): -0.742 0.341 -0.143 -1.444 -0.501 -0.347 RESID 86 (D): 4.036 0.015 1.367 -0.016 0.438 0.432 RESID 87 (L): -0.368 -0.039 0.068 0.460 -0.462 0.640 RESID 88 (D): -2.234 0.070 0.699 -0.475 -0.034 -0.312 RESID 89 (A): 2.322 0.003 -0.112 0.451 0.427 0.253 RESID 90 (A): -1.267 -0.529 -0.458 0.162 -0.197 -0.216 RESID 91 (V): -0.748 -0.483 0.554 1.591 0.505 0.566 RESID 92 (S): -1.050 0.153 -0.761 -0.528 0.152 0.347 RESID 93 (A): -0.896 -0.194 -0.440 0.319 -0.773 -0.053 RESID 94 (Y): -0.336 0.107 1.178 -0.078 -0.207 0.594 RESID 95 (Q): 3.254 -0.140 0.149 0.416 -0.248 0.610 RESID 96 (Q): -1.801 -0.012 -0.735 -0.915 -0.968 -0.079 RESID 97 (G): -1.913 ----- 2.109 0.757 ----- -0.129 RESID 98 (A): 2.690 -0.365 -0.267 2.134 -1.994 0.863 RESID 99 (F): 2.761 -0.394 -0.058 0.370 -0.404 1.028 RESID 100 (D): -3.736 -0.484 -0.813 -1.576 0.538 -0.260 RESID 101 (Y): 0.634 0.230 -2.046 -0.371 2.167 1.535 RESID 102 (L): -1.560 0.052 ----- -0.584 2.430 0.889 RESID 103 (P): ----- 0.126 0.539 -0.373 -0.483 ----- RESID 104 (K): -1.409 -0.597 ----- -0.082 2.539 -0.167 RESID 105 (P): ----- -0.262 -1.133 -0.883 2.221 ----- RESID 106 (F): -3.432 0.383 0.503 -2.252 -0.531 -0.174 RESID 107 (D): -0.363 -0.095 0.586 -0.202 1.144 0.456 RESID 108 (I): 5.326 0.047 -0.627 -0.873 0.522 0.439 RESID 109 (D): -1.257 0.064 0.842 -0.828 -0.254 -0.463 RESID 110 (E): 2.883 -0.213 0.743 0.838 -0.755 -0.066 RESID 111 (A): -1.374 -0.366 -1.024 0.097 -0.363 0.332 RESID 112 (V): -2.156 -0.422 -0.614 0.540 0.418 -0.571 RESID 113 (A): -0.094 -0.123 1.285 0.596 -0.701 0.004 RESID 114 (L): 0.662 -0.128 0.354 0.913 -0.076 0.456 RESID 115 (V): 0.009 -0.333 -0.601 1.184 -0.148 -0.404 RESID 116 (E): 0.277 -0.231 0.895 1.320 0.043 0.357 RESID 117 (R): 0.323 0.005 0.484 -0.040 0.276 0.540 RESID 118 (A): 2.967 -0.901 -1.103 0.881 -0.382 0.808 RESID 119 (I): -4.104 -0.064 -0.194 -0.757 0.211 0.333 RESID 120 (S): 1.773 0.131 -1.148 -1.374 0.396 -0.474 RESID 121 (H): -0.834 0.034 -1.213 -1.541 -0.960 -0.094 RESID 122 (Y): 4.545 -0.396 0.816 2.485 0.049 0.148 RESID 123 (Q): 3.303 0.575 0.639 -1.458 0.888 0.715 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 115 Average Difference: -0.338 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 129 Average Difference: -0.072 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 115 Average Difference: 0.084 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 122 Average Difference: 0.172 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 115 Average Difference: -0.173 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 115 Average Difference: -0.217 +/- 0.606 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.619 -0.166 RESID 2 (Q): C 174.930 174.930 174.429 0.501 RESID 2 (Q): CA 55.627 55.627 55.348 0.279 RESID 2 (Q): CB 29.312 29.312 29.111 0.201 RESID 3 (R): N 121.349 121.349 124.920 -3.571 RESID 3 (R): HA 4.390 4.390 4.377 0.013 RESID 3 (R): C 175.723 175.723 174.411 1.312 RESID 3 (R): CA 56.041 56.041 56.405 -0.364 RESID 3 (R): CB 31.395 31.395 31.849 -0.454 RESID 3 (R): H 8.451 8.451 8.276 0.175 RESID 4 (G): N 107.889 107.889 110.504 -2.615 RESID 4 (G): C 171.122 171.122 172.827 -1.705 RESID 4 (G): CA 45.333 45.333 44.772 0.561 RESID 4 (G): H 8.037 8.037 8.190 -0.153 RESID 5 (I): N 122.674 122.674 120.775 1.899 RESID 5 (I): HA 4.731 4.731 3.946 0.785 RESID 5 (I): C 175.459 175.459 174.942 0.517 RESID 5 (I): CA 60.614 60.614 62.280 -1.666 RESID 5 (I): CB 39.535 39.535 38.053 1.482 RESID 5 (I): H 9.605 9.605 8.121 1.484 RESID 6 (V): N 127.532 127.532 126.527 1.005 RESID 6 (V): HA 4.892 4.892 4.426 0.466 RESID 6 (V): C 174.110 174.110 174.686 -0.576 RESID 6 (V): CA 59.255 59.255 60.781 -1.526 RESID 6 (V): CB 34.530 34.530 32.127 2.403 RESID 6 (V): H 9.135 9.135 8.119 1.016 RESID 7 (W): N 127.409 127.409 128.920 -1.511 RESID 7 (W): HA 6.447 6.447 5.226 1.221 RESID 7 (W): C 175.089 175.089 175.085 0.004 RESID 7 (W): CA 52.797 52.797 54.247 -1.450 RESID 7 (W): CB 33.255 33.255 31.082 2.173 RESID 7 (W): H 8.544 8.544 8.159 0.385 RESID 8 (V): N 122.270 122.270 124.680 -2.410 RESID 8 (V): HA 5.135 5.135 4.558 0.577 RESID 8 (V): C 173.820 173.820 174.268 -0.448 RESID 8 (V): CA 60.457 60.457 60.948 -0.491 RESID 8 (V): CB 35.893 35.893 33.291 2.602 RESID 8 (V): H 8.643 8.643 8.582 0.061 RESID 9 (V): N 126.806 126.806 128.100 -1.294 RESID 9 (V): HA 5.192 5.192 4.502 0.690 RESID 9 (V): C 172.550 172.550 173.877 -1.327 RESID 9 (V): CA 58.384 58.384 60.591 -2.207 RESID 9 (V): CB 34.135 34.135 32.373 1.762 RESID 9 (V): H 9.113 9.113 7.944 1.169 RESID 10 (D): N 125.011 125.011 126.247 -1.236 RESID 10 (D): HA 4.554 4.554 4.813 -0.259 RESID 10 (D): C 174.877 174.877 173.988 0.889 RESID 10 (D): CA 55.066 55.066 53.099 1.967 RESID 10 (D): CB 44.131 44.131 43.576 0.555 RESID 10 (D): H 7.881 7.881 8.130 -0.249 RESID 11 (D): N 124.048 124.048 119.532 4.516 RESID 11 (D): HA 4.613 4.613 4.754 -0.141 RESID 11 (D): C 175.089 175.089 174.949 0.140 RESID 11 (D): CA 55.346 55.346 53.363 1.983 RESID 11 (D): CB 39.583 39.583 40.601 -1.018 RESID 11 (D): H 9.166 9.166 8.543 0.623 RESID 12 (D): N 125.165 125.165 122.189 2.976 RESID 12 (D): HA 4.757 4.757 4.847 -0.090 RESID 12 (D): C 176.993 176.993 176.018 0.975 RESID 12 (D): CA 53.112 53.112 54.172 -1.060 RESID 12 (D): CB 41.072 41.072 43.877 -2.805 RESID 12 (D): H 10.290 10.290 7.772 2.518 RESID 13 (S): N 123.818 123.818 119.858 3.960 RESID 13 (S): HA 3.719 3.719 4.325 -0.606 RESID 13 (S): C 176.146 176.146 175.741 0.405 RESID 13 (S): CA 61.341 61.341 60.893 0.448 RESID 13 (S): CB 62.638 62.638 63.809 -1.171 RESID 13 (S): H 8.993 8.993 8.764 0.229 RESID 14 (S): N 118.714 118.714 117.656 1.058 RESID 14 (S): HA 4.322 4.322 4.349 -0.027 RESID 14 (S): C 176.411 176.411 175.919 0.492 RESID 14 (S): CA 61.717 61.717 61.309 0.407 RESID 14 (S): CB 62.554 62.554 63.092 -0.538 RESID 14 (S): H 8.499 8.499 7.731 0.768 RESID 15 (I): N 122.822 122.822 119.565 3.257 RESID 15 (I): HA 3.972 3.972 3.814 0.158 RESID 15 (I): C 177.786 177.786 178.195 -0.409 RESID 15 (I): CA 60.784 60.784 63.285 -2.502 RESID 15 (I): CB 36.016 36.016 36.530 -0.514 RESID 15 (I): H 7.011 7.011 7.769 -0.758 RESID 16 (R): N 116.580 116.580 118.763 -2.183 RESID 16 (R): HA 3.711 3.711 4.126 -0.415 RESID 16 (R): C 177.336 177.336 178.484 -1.148 RESID 16 (R): CA 61.632 61.632 59.597 2.035 RESID 16 (R): CB 30.520 30.520 30.555 -0.035 RESID 16 (R): H 7.370 7.370 7.594 -0.224 RESID 17 (W): N 116.893 116.893 122.459 -5.566 RESID 17 (W): HA 4.481 4.481 4.401 0.080 RESID 17 (W): C 178.394 178.394 177.870 0.524 RESID 17 (W): CA 60.482 60.482 61.366 -0.884 RESID 17 (W): CB 29.372 29.372 29.531 -0.159 RESID 17 (W): H 8.020 8.020 8.105 -0.085 RESID 18 (V): N 116.799 116.799 117.507 -0.708 RESID 18 (V): HA 3.662 3.662 2.688 0.974 RESID 18 (V): C 179.161 179.161 177.667 1.494 RESID 18 (V): CA 65.858 65.858 65.370 0.489 RESID 18 (V): CB 31.792 31.792 30.229 1.563 RESID 18 (V): H 8.085 8.085 8.544 -0.459 RESID 19 (L): N 119.595 119.595 120.665 -1.070 RESID 19 (L): HA 4.083 4.083 3.801 0.282 RESID 19 (L): C 177.759 177.759 178.653 -0.894 RESID 19 (L): CA 57.971 57.971 57.853 0.118 RESID 19 (L): CB 41.863 41.863 41.466 0.397 RESID 19 (L): H 8.035 8.035 7.310 0.725 RESID 20 (E): N 120.318 120.318 118.711 1.607 RESID 20 (E): HA 4.007 4.007 3.775 0.232 RESID 20 (E): C 178.500 178.500 179.029 -0.529 RESID 20 (E): CA 60.567 60.567 59.512 1.055 RESID 20 (E): CB 29.073 29.073 29.353 -0.280 RESID 20 (E): H 8.417 8.417 7.567 0.850 RESID 21 (R): N 115.981 115.981 117.852 -1.871 RESID 21 (R): HA 3.898 3.898 3.883 0.015 RESID 21 (R): C 179.769 179.769 177.979 1.790 RESID 21 (R): CA 58.491 58.491 58.552 -0.061 RESID 21 (R): CB 29.966 29.966 29.642 0.324 RESID 21 (R): H 7.579 7.579 7.602 -0.023 RESID 22 (A): N 122.267 122.267 121.280 0.987 RESID 22 (A): HA 4.110 4.110 4.205 -0.095 RESID 22 (A): C 180.456 180.456 179.625 0.831 RESID 22 (A): CA 54.643 54.643 54.425 0.218 RESID 22 (A): CB 19.225 19.225 18.664 0.561 RESID 22 (A): H 7.933 7.933 7.585 0.348 RESID 23 (L): N 118.139 118.139 119.988 -1.849 RESID 23 (L): HA 4.005 4.005 3.835 0.170 RESID 23 (L): C 178.843 178.843 179.207 -0.364 RESID 23 (L): CA 57.765 57.765 58.027 -0.262 RESID 23 (L): CB 39.919 39.919 41.246 -1.327 RESID 23 (L): H 8.855 8.855 8.251 0.604 RESID 24 (A): N 122.164 122.164 119.642 2.522 RESID 24 (A): HA 4.665 4.665 4.077 0.588 RESID 24 (A): C 183.206 183.206 179.596 3.610 RESID 24 (A): CA 54.812 54.812 54.358 0.454 RESID 24 (A): CB 17.820 17.820 18.401 -0.581 RESID 24 (A): H 8.238 8.238 7.980 0.258 RESID 25 (G): N 106.903 106.903 107.031 -0.128 RESID 25 (G): C 174.375 174.375 175.457 -1.082 RESID 25 (G): CA 46.550 46.550 45.711 0.839 RESID 25 (G): H 7.907 7.907 7.242 0.665 RESID 26 (A): N 121.832 121.832 122.215 -0.383 RESID 26 (A): HA 4.505 4.505 4.359 0.146 RESID 26 (A): CA 51.585 51.585 52.300 -0.715 RESID 26 (A): CB 18.799 18.799 19.530 -0.731 RESID 26 (A): H 7.316 7.316 8.228 -0.912 RESID 27 (G): N 106.146 106.146 105.549 0.597 RESID 27 (G): C 174.057 174.057 174.036 0.021 RESID 27 (G): CA 45.333 45.333 44.910 0.423 RESID 27 (G): H 7.868 7.868 8.188 -0.320 RESID 28 (L): N 120.273 120.273 120.611 -0.338 RESID 28 (L): HA 4.575 4.575 4.130 0.445 RESID 28 (L): C 175.988 175.988 177.179 -1.191 RESID 28 (L): CA 53.881 53.881 54.963 -1.082 RESID 28 (L): CB 42.540 42.540 42.080 0.460 RESID 28 (L): H 7.659 7.659 7.531 0.128 RESID 29 (T): N 118.173 118.173 118.076 0.097 RESID 29 (T): HA 4.346 4.346 4.276 0.070 RESID 29 (T): C 173.344 173.344 173.393 -0.049 RESID 29 (T): CA 62.598 62.598 63.280 -0.682 RESID 29 (T): CB 69.423 69.423 69.271 0.152 RESID 29 (T): H 8.562 8.562 8.180 0.382 RESID 30 (C): N 128.450 128.450 128.283 0.167 RESID 30 (C): HA 6.012 6.012 4.727 1.285 RESID 30 (C): C 173.978 173.978 173.843 0.135 RESID 30 (C): CA 56.424 56.424 57.734 -1.310 RESID 30 (C): CB 29.615 29.615 28.178 1.437 RESID 30 (C): H 9.035 9.035 8.854 0.181 RESID 31 (T): N 126.377 126.377 124.854 1.523 RESID 31 (T): HA 4.442 4.442 4.604 -0.162 RESID 31 (T): C 172.683 172.683 172.535 0.148 RESID 31 (T): CA 61.956 61.956 61.648 0.308 RESID 31 (T): CB 70.624 70.624 72.190 -1.566 RESID 31 (T): H 8.510 8.510 8.605 -0.095 RESID 32 (T): N 115.988 115.988 113.110 2.878 RESID 32 (T): HA 5.454 5.454 4.763 0.691 RESID 32 (T): C 172.259 172.259 172.038 0.221 RESID 32 (T): CA 59.101 59.101 60.494 -1.393 RESID 32 (T): CB 71.173 71.173 71.401 -0.228 RESID 32 (T): H 8.301 8.301 7.797 0.504 RESID 33 (F): N 117.690 117.690 118.333 -0.643 RESID 33 (F): HA 4.723 4.723 4.658 0.065 RESID 33 (F): C 174.507 174.507 174.661 -0.154 RESID 33 (F): CA 56.504 56.504 58.529 -2.025 RESID 33 (F): CB 43.589 43.589 40.953 2.636 RESID 33 (F): H 8.834 8.834 8.628 0.206 RESID 34 (E): N 118.296 118.296 115.800 2.496 RESID 34 (E): HA 4.451 4.451 4.543 -0.092 RESID 34 (E): C 174.957 174.957 174.322 0.635 RESID 34 (E): CA 56.661 56.661 56.660 0.001 RESID 34 (E): CB 31.792 31.792 31.292 0.500 RESID 34 (E): H 9.096 9.096 8.231 0.865 RESID 35 (N): N 108.486 108.486 114.764 -6.278 RESID 35 (N): HA 4.960 4.960 5.121 -0.161 RESID 35 (N): C 175.353 175.353 176.613 -1.260 RESID 35 (N): CA 52.364 52.364 51.931 0.433 RESID 35 (N): CB 40.932 40.932 41.478 -0.546 RESID 35 (N): H 7.286 7.286 7.646 -0.360 RESID 36 (G): N 105.329 105.329 107.771 -2.442 RESID 36 (G): C 174.586 174.586 175.643 -1.057 RESID 36 (G): CA 47.533 47.533 47.178 0.355 RESID 36 (G): H 9.369 9.369 8.864 0.505 RESID 37 (N): N 120.396 120.396 118.618 1.778 RESID 37 (N): HA 4.362 4.362 4.232 0.130 RESID 37 (N): C 178.791 178.791 177.380 1.411 RESID 37 (N): CA 56.843 56.843 57.133 -0.290 RESID 37 (N): CB 37.716 37.716 38.387 -0.671 RESID 37 (N): H 8.440 8.440 8.346 0.094 RESID 38 (E): N 119.334 119.334 119.696 -0.362 RESID 38 (E): HA 4.058 4.058 3.838 0.220 RESID 38 (E): C 179.372 179.372 178.792 0.580 RESID 38 (E): CA 58.790 58.790 59.101 -0.311 RESID 38 (E): CB 30.692 30.692 29.565 1.127 RESID 38 (E): H 8.063 8.063 7.598 0.465 RESID 39 (V): N 119.047 119.047 119.879 -0.832 RESID 39 (V): HA 2.599 2.599 2.750 -0.151 RESID 39 (V): C 176.807 176.807 177.761 -0.954 RESID 39 (V): CA 65.222 65.222 65.590 -0.368 RESID 39 (V): CB 31.078 31.078 31.334 -0.256 RESID 39 (V): H 6.844 6.844 7.114 -0.270 RESID 40 (L): N 118.385 118.385 120.731 -2.346 RESID 40 (L): HA 3.929 3.929 3.890 0.039 RESID 40 (L): C 179.584 179.584 178.075 1.509 RESID 40 (L): CA 57.943 57.943 57.995 -0.052 RESID 40 (L): CB 40.932 40.932 40.347 0.585 RESID 40 (L): H 7.715 7.715 8.119 -0.404 RESID 41 (A): N 120.091 120.091 120.413 -0.322 RESID 41 (A): HA 4.158 4.158 3.883 0.275 RESID 41 (A): C 180.562 180.562 178.704 1.858 RESID 41 (A): CA 54.717 54.717 54.796 -0.079 RESID 41 (A): CB 17.853 17.853 17.960 -0.107 RESID 41 (A): H 7.671 7.671 7.655 0.016 RESID 42 (A): N 122.650 122.650 120.017 2.633 RESID 42 (A): HA 4.221 4.221 4.254 -0.033 RESID 42 (A): C 180.166 180.166 179.689 0.477 RESID 42 (A): CA 54.974 54.974 54.042 0.932 RESID 42 (A): CB 19.488 19.488 18.240 1.248 RESID 42 (A): H 7.573 7.573 7.017 0.556 RESID 43 (L): N 119.321 119.321 121.517 -2.196 RESID 43 (L): HA 5.260 5.260 4.693 0.567 RESID 43 (L): C 177.389 177.389 179.729 -2.340 RESID 43 (L): CA 55.446 55.446 57.818 -2.372 RESID 43 (L): CB 42.879 42.879 42.059 0.820 RESID 43 (L): H 8.289 8.289 8.334 -0.045 RESID 44 (A): N 118.995 118.995 119.140 -0.145 RESID 44 (A): HA 4.232 4.232 4.048 0.184 RESID 44 (A): C 178.738 178.738 178.677 0.061 RESID 44 (A): CA 54.353 54.353 54.619 -0.266 RESID 44 (A): CB 18.674 18.674 18.663 0.011 RESID 44 (A): H 7.307 7.307 8.086 -0.779 RESID 45 (S): N 108.530 108.530 112.264 -3.734 RESID 45 (S): HA 4.761 4.761 4.487 0.274 RESID 45 (S): C 173.344 173.344 174.998 -1.654 RESID 45 (S): CA 58.682 58.682 60.211 -1.529 RESID 45 (S): CB 65.446 65.446 64.274 1.172 RESID 45 (S): H 7.772 7.772 8.003 -0.231 RESID 46 (K): N 122.965 122.965 119.693 3.272 RESID 46 (K): HA 4.608 4.608 4.636 -0.028 RESID 46 (K): C 172.815 172.815 174.100 -1.285 RESID 46 (K): CA 55.601 55.601 55.502 0.099 RESID 46 (K): CB 36.399 36.399 36.370 0.029 RESID 46 (K): H 8.096 8.096 8.355 -0.259 RESID 47 (T): N 111.524 111.524 113.449 -1.925 RESID 47 (T): HA 4.307 4.307 4.553 -0.246 RESID 47 (T): CA 57.896 57.896 58.377 -0.481 RESID 47 (T): CB 70.570 70.570 69.688 0.882 RESID 47 (T): H 7.708 7.708 8.217 -0.509 RESID 48 (P): HA 3.944 3.944 4.054 -0.110 RESID 48 (P): C 173.079 173.079 175.862 -2.783 RESID 48 (P): CA 60.922 60.922 62.334 -1.412 RESID 48 (P): CB 30.353 30.353 32.097 -1.744 RESID 49 (D): N 115.001 115.001 117.717 -2.716 RESID 49 (D): HA 4.460 4.460 4.617 -0.157 RESID 49 (D): C 175.591 175.591 174.889 0.702 RESID 49 (D): CA 56.504 56.504 54.342 2.162 RESID 49 (D): CB 42.625 42.625 42.742 -0.117 RESID 49 (D): H 8.535 8.535 8.293 0.242 RESID 50 (V): N 111.832 111.832 115.186 -3.354 RESID 50 (V): HA 4.316 4.316 4.272 0.044 RESID 50 (V): C 171.572 171.572 172.996 -1.424 RESID 50 (V): CA 60.398 60.398 62.022 -1.624 RESID 50 (V): CB 34.650 34.650 34.432 0.218 RESID 50 (V): H 7.194 7.194 7.169 0.025 RESID 51 (L): N 127.785 127.785 128.041 -0.256 RESID 51 (L): HA 5.376 5.376 5.561 -0.185 RESID 51 (L): C 173.264 173.264 174.379 -1.115 RESID 51 (L): CA 53.137 53.137 53.133 0.004 RESID 51 (L): CB 46.680 46.680 46.613 0.067 RESID 51 (L): H 8.049 8.049 7.854 0.195 RESID 52 (L): N 128.943 128.943 124.743 4.200 RESID 52 (L): HA 5.312 5.312 5.024 0.288 RESID 52 (L): C 174.692 174.692 175.994 -1.302 RESID 52 (L): CA 54.313 54.313 53.873 0.440 RESID 52 (L): CB 43.961 43.961 42.347 1.614 RESID 52 (L): H 9.278 9.278 8.314 0.964 RESID 53 (S): N 116.717 116.717 117.698 -0.981 RESID 53 (S): HA 5.395 5.395 4.737 0.658 RESID 53 (S): C 173.608 173.608 173.186 0.422 RESID 53 (S): CA 56.226 56.226 56.734 -0.508 RESID 53 (S): CB 65.753 65.753 65.522 0.231 RESID 53 (S): H 9.256 9.256 7.886 1.370 RESID 54 (D): N 127.909 127.909 120.485 7.424 RESID 54 (D): HA 5.622 5.622 5.182 0.440 RESID 54 (D): C 175.723 175.723 176.295 -0.572 RESID 54 (D): CA 53.268 53.268 52.378 0.890 RESID 54 (D): CB 44.386 44.386 44.170 0.216 RESID 54 (D): H 8.219 8.219 8.518 -0.299 RESID 55 (I): N 117.015 117.015 118.953 -1.938 RESID 55 (I): HA 4.116 4.116 4.474 -0.358 RESID 55 (I): C 176.913 176.913 174.531 2.382 RESID 55 (I): CA 65.290 65.290 59.963 5.327 RESID 55 (I): CB 38.487 38.487 36.491 1.996 RESID 55 (I): H 7.812 7.812 8.488 -0.676 RESID 56 (R): N 117.365 117.365 123.492 -6.127 RESID 56 (R): HA 4.379 4.379 4.465 -0.086 RESID 56 (R): C 172.788 172.788 173.990 -1.202 RESID 56 (R): CA 57.034 57.034 56.191 0.843 RESID 56 (R): CB 27.600 27.600 31.198 -3.598 RESID 56 (R): H 8.991 8.991 8.442 0.549 RESID 57 (M): N 129.539 129.539 120.004 9.535 RESID 57 (M): HA 4.767 4.767 5.099 -0.332 RESID 57 (M): CA 53.641 53.641 53.075 0.566 RESID 57 (M): CB 36.484 36.484 33.474 3.010 RESID 57 (M): H 7.501 7.501 8.038 -0.537 RESID 58 (P): HA 4.379 4.379 4.383 -0.004 RESID 58 (P): C 177.495 177.495 178.168 -0.673 RESID 58 (P): CA 63.104 63.104 64.052 -0.948 RESID 58 (P): CB 31.922 31.922 32.166 -0.244 RESID 59 (G): N 112.312 112.312 108.339 3.973 RESID 59 (G): C 173.793 173.793 175.100 -1.307 RESID 59 (G): CA 46.430 46.430 46.595 -0.165 RESID 59 (G): H 8.656 8.656 8.304 0.352 RESID 60 (M): N 124.343 124.343 117.799 6.544 RESID 60 (M): HA 4.344 4.344 4.652 -0.308 RESID 60 (M): C 174.190 174.190 174.631 -0.441 RESID 60 (M): CA 55.871 55.871 56.062 -0.191 RESID 60 (M): CB 34.955 34.955 34.254 0.701 RESID 60 (M): H 7.778 7.778 7.816 -0.038 RESID 61 (D): N 124.993 124.993 115.297 9.696 RESID 61 (D): HA 4.870 4.870 4.771 0.099 RESID 61 (D): C 176.966 176.966 175.393 1.573 RESID 61 (D): CA 53.490 53.490 53.909 -0.419 RESID 61 (D): CB 42.347 42.347 43.196 -0.849 RESID 61 (D): H 8.378 8.378 7.937 0.441 RESID 62 (G): N 105.163 105.163 106.436 -1.273 RESID 62 (G): C 175.935 175.935 175.736 0.199 RESID 62 (G): CA 46.755 46.755 45.774 0.981 RESID 62 (G): H 10.153 10.153 8.576 1.577 RESID 63 (L): N 120.509 120.509 121.754 -1.245 RESID 63 (L): HA 4.293 4.293 4.133 0.160 RESID 63 (L): C 179.293 179.293 178.367 0.926 RESID 63 (L): CA 57.148 57.148 57.142 0.006 RESID 63 (L): CB 40.053 40.053 41.915 -1.862 RESID 63 (L): H 8.119 8.119 7.787 0.332 RESID 64 (A): N 126.234 126.234 121.395 4.839 RESID 64 (A): HA 4.112 4.112 4.109 0.003 RESID 64 (A): C 181.223 181.223 178.734 2.489 RESID 64 (A): CA 54.802 54.802 54.777 0.025 RESID 64 (A): CB 18.133 18.133 17.919 0.214 RESID 64 (A): H 8.303 8.303 8.022 0.281 RESID 65 (L): N 120.067 120.067 117.768 2.299 RESID 65 (L): HA 4.044 4.044 4.235 -0.191 RESID 65 (L): C 177.548 177.548 178.756 -1.208 RESID 65 (L): CA 58.197 58.197 57.077 1.120 RESID 65 (L): CB 41.727 41.727 42.383 -0.656 RESID 65 (L): H 8.398 8.398 7.699 0.699 RESID 66 (L): N 120.890 120.890 120.947 -0.057 RESID 66 (L): HA 3.848 3.848 3.946 -0.098 RESID 66 (L): C 177.230 177.230 178.195 -0.965 RESID 66 (L): CA 58.736 58.736 57.598 1.138 RESID 66 (L): CB 41.803 41.803 41.793 0.010 RESID 66 (L): H 8.203 8.203 7.784 0.419 RESID 67 (K): N 116.919 116.919 118.217 -1.298 RESID 67 (K): HA 4.004 4.004 3.976 0.028 RESID 67 (K): C 179.452 179.452 179.036 0.416 RESID 67 (K): CA 59.733 59.733 58.870 0.864 RESID 67 (K): CB 32.415 32.415 32.169 0.246 RESID 67 (K): H 7.667 7.667 7.996 -0.329 RESID 68 (Q): N 116.851 116.851 118.644 -1.793 RESID 68 (Q): HA 4.046 4.046 4.102 -0.056 RESID 68 (Q): C 179.319 179.319 178.280 1.039 RESID 68 (Q): CA 58.820 58.820 58.864 -0.044 RESID 68 (Q): CB 28.660 28.660 29.612 -0.952 RESID 68 (Q): H 7.677 7.677 7.974 -0.297 RESID 69 (I): N 120.670 120.670 115.214 5.456 RESID 69 (I): HA 3.564 3.564 3.849 -0.285 RESID 69 (I): C 177.786 177.786 177.308 0.478 RESID 69 (I): CA 65.381 65.381 64.138 1.242 RESID 69 (I): CB 37.186 37.186 37.581 -0.395 RESID 69 (I): H 8.918 8.918 7.550 1.368 RESID 70 (K): N 118.002 118.002 116.931 1.071 RESID 70 (K): HA 3.936 3.936 4.177 -0.241 RESID 70 (K): C 177.944 177.944 178.120 -0.176 RESID 70 (K): CA 57.351 57.351 57.945 -0.594 RESID 70 (K): CB 31.440 31.440 32.230 -0.790 RESID 70 (K): H 8.592 8.592 7.840 0.752 RESID 71 (Q): N 114.891 114.891 118.392 -3.501 RESID 71 (Q): HA 4.063 4.063 4.232 -0.169 RESID 71 (Q): C 177.019 177.019 177.978 -0.959 RESID 71 (Q): CA 58.007 58.007 57.257 0.750 RESID 71 (Q): CB 29.168 29.168 29.063 0.105 RESID 71 (Q): H 7.266 7.266 7.501 -0.235 RESID 72 (R): N 116.364 116.364 118.574 -2.210 RESID 72 (R): HA 4.130 4.130 3.971 0.159 RESID 72 (R): C 175.803 175.803 175.972 -0.169 RESID 72 (R): CA 57.174 57.174 58.130 -0.956 RESID 72 (R): CB 32.638 32.638 30.459 2.179 RESID 72 (R): H 7.254 7.254 8.219 -0.965 RESID 73 (H): N 116.981 116.981 110.558 6.423 RESID 73 (H): HA 4.994 4.994 4.928 0.066 RESID 73 (H): CA 53.252 53.252 53.419 -0.167 RESID 73 (H): CB 31.026 31.026 29.420 1.606 RESID 73 (H): H 8.828 8.828 7.123 1.705 RESID 74 (P): HA 4.435 4.435 4.580 -0.145 RESID 74 (P): C 178.156 178.156 177.142 1.014 RESID 74 (P): CA 65.284 65.284 64.188 1.096 RESID 74 (P): CB 32.130 32.130 31.843 0.287 RESID 75 (M): N 114.676 114.676 116.660 -1.984 RESID 75 (M): HA 4.587 4.587 4.428 0.159 RESID 75 (M): C 176.067 176.067 175.990 0.077 RESID 75 (M): CA 54.304 54.304 56.683 -2.379 RESID 75 (M): CB 31.623 31.623 32.722 -1.099 RESID 75 (M): H 8.648 8.648 7.896 0.752 RESID 76 (L): N 125.720 125.720 121.541 4.179 RESID 76 (L): HA 4.293 4.293 4.276 0.017 RESID 76 (L): CA 53.472 53.472 52.684 0.788 RESID 76 (L): CB 43.540 43.540 42.636 0.904 RESID 76 (L): H 7.342 7.342 7.313 0.029 RESID 77 (P): HA 4.440 4.440 4.485 -0.045 RESID 77 (P): C 175.062 175.062 174.999 0.063 RESID 77 (P): CA 62.841 62.841 62.576 0.265 RESID 77 (P): CB 31.903 31.903 32.010 -0.107 RESID 78 (V): N 123.116 123.116 120.925 2.191 RESID 78 (V): HA 5.093 5.093 4.846 0.247 RESID 78 (V): C 175.776 175.776 174.939 0.837 RESID 78 (V): CA 60.083 60.083 60.972 -0.889 RESID 78 (V): CB 34.245 34.245 35.615 -1.370 RESID 78 (V): H 8.369 8.369 8.308 0.061 RESID 79 (I): N 129.166 129.166 124.008 5.158 RESID 79 (I): HA 4.499 4.499 4.449 0.050 RESID 79 (I): C 174.295 174.295 175.089 -0.794 RESID 79 (I): CA 60.030 60.030 60.155 -0.125 RESID 79 (I): CB 40.222 40.222 40.896 -0.674 RESID 79 (I): H 9.436 9.436 7.825 1.611 RESID 80 (I): N 128.234 128.234 127.853 0.381 RESID 80 (I): HA 5.253 5.253 4.261 0.992 RESID 80 (I): C 173.449 173.449 175.117 -1.668 RESID 80 (I): CA 56.265 56.265 59.861 -3.596 RESID 80 (I): CB 38.176 38.176 37.122 1.054 RESID 80 (I): H 7.920 7.920 8.203 -0.283 RESID 81 (M): N 124.079 124.079 126.173 -2.094 RESID 81 (M): HA 5.489 5.489 4.769 0.720 RESID 81 (M): C 173.820 173.820 174.272 -0.452 RESID 81 (M): CA 52.889 52.889 54.347 -1.458 RESID 81 (M): CB 36.663 36.663 35.186 1.477 RESID 81 (M): H 9.028 9.028 8.287 0.741 RESID 82 (T): N 108.434 108.434 115.530 -7.096 RESID 82 (T): HA 5.134 5.134 4.736 0.398 RESID 82 (T): C 172.550 172.550 172.560 -0.010 RESID 82 (T): CA 60.642 60.642 60.751 -0.109 RESID 82 (T): CB 68.843 68.843 70.480 -1.637 RESID 82 (T): H 7.098 7.098 7.912 -0.814 RESID 83 (A): N 128.991 128.991 122.478 6.513 RESID 83 (A): HA 4.678 4.678 4.827 -0.149 RESID 83 (A): C 177.812 177.812 177.125 0.687 RESID 83 (A): CA 52.457 52.457 50.887 1.570 RESID 83 (A): CB 19.396 19.396 20.949 -1.553 RESID 83 (A): H 8.590 8.590 8.308 0.282 RESID 84 (H): N 121.904 121.904 113.568 8.336 RESID 84 (H): HA 4.576 4.576 4.325 0.251 RESID 84 (H): C 175.512 175.512 176.213 -0.701 RESID 84 (H): CA 56.674 56.674 57.659 -0.985 RESID 84 (H): CB 29.589 29.589 29.680 -0.091 RESID 84 (H): H 8.865 8.865 8.741 0.124 RESID 85 (S): N 114.679 114.679 114.971 -0.292 RESID 85 (S): HA 4.303 4.303 3.936 0.367 RESID 85 (S): C 174.560 174.560 173.747 0.813 RESID 85 (S): CA 58.970 58.970 59.642 -0.672 RESID 85 (S): CB 62.829 62.829 63.177 -0.348 RESID 85 (S): H 8.016 8.016 7.694 0.322 RESID 86 (D): N 122.325 122.325 121.058 1.267 RESID 86 (D): HA 4.761 4.761 4.302 0.459 RESID 86 (D): C 176.094 176.094 177.058 -0.964 RESID 86 (D): CA 53.627 53.627 55.908 -2.281 RESID 86 (D): CB 40.942 40.942 39.623 1.319 RESID 86 (D): H 8.054 8.054 8.680 -0.626 RESID 87 (L): N 122.041 122.041 119.839 2.202 RESID 87 (L): HA 4.069 4.069 4.008 0.061 RESID 87 (L): C 177.892 177.892 177.547 0.345 RESID 87 (L): CA 57.182 57.182 57.300 -0.118 RESID 87 (L): CB 42.015 42.015 41.828 0.187 RESID 87 (L): H 8.005 8.005 7.640 0.365 RESID 88 (D): N 118.050 118.050 120.066 -2.016 RESID 88 (D): HA 4.370 4.370 4.266 0.104 RESID 88 (D): C 178.103 178.103 177.282 0.821 RESID 88 (D): CA 56.342 56.342 57.103 -0.761 RESID 88 (D): CB 40.280 40.280 40.356 -0.076 RESID 88 (D): H 8.243 8.243 8.555 -0.312 RESID 89 (A): N 122.780 122.780 120.826 1.954 RESID 89 (A): HA 4.038 4.038 4.169 -0.131 RESID 89 (A): C 178.526 178.526 179.128 -0.602 RESID 89 (A): CA 54.655 54.655 54.225 0.430 RESID 89 (A): CB 18.809 18.809 18.332 0.477 RESID 89 (A): H 7.890 7.890 7.712 0.178 RESID 90 (A): N 120.040 120.040 120.944 -0.904 RESID 90 (A): HA 3.254 3.254 3.825 -0.571 RESID 90 (A): C 178.976 178.976 179.462 -0.486 RESID 90 (A): CA 55.050 55.050 54.785 0.265 RESID 90 (A): CB 17.725 17.725 18.012 -0.287 RESID 90 (A): H 7.513 7.513 7.994 -0.481 RESID 91 (V): N 116.635 116.635 117.618 -0.983 RESID 91 (V): HA 3.637 3.637 3.731 -0.094 RESID 91 (V): C 178.632 178.632 177.840 0.792 RESID 91 (V): CA 65.971 65.971 65.945 0.026 RESID 91 (V): CB 31.623 31.623 31.758 -0.135 RESID 91 (V): H 7.877 7.877 7.375 0.502 RESID 92 (S): N 115.439 115.439 114.903 0.536 RESID 92 (S): HA 4.215 4.215 4.105 0.110 RESID 92 (S): C 175.961 175.961 176.235 -0.274 RESID 92 (S): CA 61.401 61.401 61.128 0.273 RESID 92 (S): CB 62.966 62.966 62.907 0.059 RESID 92 (S): H 7.912 7.912 7.664 0.248 RESID 93 (A): N 122.647 122.647 123.804 -1.157 RESID 93 (A): HA 3.786 3.786 4.095 -0.309 RESID 93 (A): C 179.293 179.293 179.667 -0.374 RESID 93 (A): CA 55.172 55.172 54.789 0.383 RESID 93 (A): CB 17.161 17.161 17.962 -0.801 RESID 93 (A): H 8.199 8.199 8.148 0.051 RESID 94 (Y): N 117.796 117.796 118.304 -0.508 RESID 94 (Y): HA 4.283 4.283 4.302 -0.019 RESID 94 (Y): C 179.954 179.954 178.397 1.557 RESID 94 (Y): CA 61.216 61.216 60.353 0.863 RESID 94 (Y): CB 37.716 37.716 37.745 -0.029 RESID 94 (Y): H 8.065 8.065 7.514 0.551 RESID 95 (Q): N 120.057 120.057 117.627 2.430 RESID 95 (Q): HA 4.005 4.005 4.073 -0.068 RESID 95 (Q): C 177.680 177.680 177.987 -0.307 RESID 95 (Q): CA 58.471 58.471 58.297 0.174 RESID 95 (Q): CB 28.334 28.334 28.202 0.132 RESID 95 (Q): H 8.513 8.513 7.601 0.912 RESID 96 (Q): N 115.323 115.323 116.597 -1.274 RESID 96 (Q): HA 4.321 4.321 4.305 0.016 RESID 96 (Q): C 175.538 175.538 176.753 -1.215 RESID 96 (Q): CA 55.379 55.379 56.368 -0.989 RESID 96 (Q): CB 28.915 28.915 29.804 -0.889 RESID 96 (Q): H 7.774 7.774 7.651 0.123 RESID 97 (G): N 104.173 104.173 107.730 -3.557 RESID 97 (G): C 175.168 175.168 173.959 1.209 RESID 97 (G): CA 45.491 45.491 44.559 0.932 RESID 97 (G): H 7.576 7.576 7.546 0.030 RESID 98 (A): N 123.484 123.484 120.904 2.580 RESID 98 (A): HA 4.266 4.266 4.210 0.056 RESID 98 (A): C 176.067 176.067 176.813 -0.746 RESID 98 (A): CA 53.008 53.008 52.755 0.253 RESID 98 (A): CB 18.556 18.556 19.732 -1.176 RESID 98 (A): H 8.358 8.358 7.694 0.664 RESID 99 (F): N 123.551 123.551 121.394 2.157 RESID 99 (F): HA 4.259 4.259 4.531 -0.272 RESID 99 (F): C 175.432 175.432 176.011 -0.579 RESID 99 (F): CA 60.274 60.274 59.438 0.835 RESID 99 (F): CB 40.375 40.375 40.362 0.013 RESID 99 (F): H 9.477 9.477 8.956 0.521 RESID 100 (D): N 110.678 110.678 114.157 -3.479 RESID 100 (D): HA 4.547 4.547 4.964 -0.417 RESID 100 (D): C 173.053 173.053 173.846 -0.793 RESID 100 (D): CA 52.527 52.527 54.180 -1.653 RESID 100 (D): CB 44.789 44.789 43.477 1.312 RESID 100 (D): H 7.683 7.683 8.052 -0.369 RESID 101 (Y): N 122.174 122.174 121.717 0.457 RESID 101 (Y): HA 5.425 5.425 5.325 0.100 RESID 101 (Y): C 172.550 172.550 174.633 -2.083 RESID 101 (Y): CA 55.865 55.865 56.342 -0.477 RESID 101 (Y): CB 41.760 41.760 39.730 2.030 RESID 101 (Y): H 9.874 9.874 8.704 1.170 RESID 102 (L): N 129.337 129.337 129.461 -0.124 RESID 102 (L): HA 4.677 4.677 4.672 0.005 RESID 102 (L): CA 50.418 50.418 50.734 -0.316 RESID 102 (L): CB 45.066 45.066 43.557 1.509 RESID 102 (L): H 8.974 8.974 8.172 0.802 RESID 103 (P): HA 4.552 4.552 4.412 0.140 RESID 103 (P): C 176.067 176.067 175.705 0.362 RESID 103 (P): CA 61.951 61.951 62.327 -0.376 RESID 103 (P): CB 31.829 31.829 32.557 -0.728 RESID 104 (K): N 118.403 118.403 121.483 -3.080 RESID 104 (K): HA 4.459 4.459 4.977 -0.518 RESID 104 (K): CA 53.204 53.204 53.562 -0.358 RESID 104 (K): CB 34.500 34.500 31.484 3.016 RESID 104 (K): H 8.013 8.013 8.363 -0.350 RESID 105 (P): HA 4.258 4.258 4.565 -0.307 RESID 105 (P): C 174.930 174.930 176.039 -1.109 RESID 105 (P): CA 62.213 62.213 63.135 -0.922 RESID 105 (P): CB 34.151 34.151 31.815 2.336 RESID 106 (F): N 116.796 116.796 120.705 -3.909 RESID 106 (F): HA 5.169 5.169 4.745 0.424 RESID 106 (F): C 175.194 175.194 174.725 0.469 RESID 106 (F): CA 53.244 53.244 55.521 -2.277 RESID 106 (F): CB 40.477 40.477 41.091 -0.614 RESID 106 (F): H 7.399 7.399 7.655 -0.256 RESID 107 (D): N 122.212 122.212 123.082 -0.870 RESID 107 (D): HA 4.823 4.823 4.786 0.037 RESID 107 (D): C 177.812 177.812 177.761 0.051 RESID 107 (D): CA 53.392 53.392 53.618 -0.226 RESID 107 (D): CB 42.455 42.455 41.219 1.236 RESID 107 (D): H 9.047 9.047 8.614 0.433 RESID 108 (I): N 127.963 127.963 123.028 4.935 RESID 108 (I): HA 3.949 3.949 3.881 0.068 RESID 108 (I): C 176.226 176.226 177.019 -0.793 RESID 108 (I): CA 63.105 63.105 64.086 -0.981 RESID 108 (I): CB 37.665 37.665 37.058 0.607 RESID 108 (I): H 8.898 8.898 8.387 0.511 RESID 109 (D): N 119.804 119.804 120.415 -0.611 RESID 109 (D): HA 4.393 4.393 4.331 0.062 RESID 109 (D): C 179.848 179.848 179.071 0.777 RESID 109 (D): CA 57.483 57.483 57.678 -0.195 RESID 109 (D): CB 39.986 39.986 40.205 -0.219 RESID 109 (D): H 8.098 8.098 8.542 -0.444 RESID 110 (E): N 121.667 121.667 118.681 2.986 RESID 110 (E): HA 4.085 4.085 4.323 -0.238 RESID 110 (E): C 178.976 178.976 178.219 0.757 RESID 110 (E): CA 58.790 58.790 58.307 0.483 RESID 110 (E): CB 29.330 29.330 29.725 -0.395 RESID 110 (E): H 8.059 8.059 8.273 -0.214 RESID 111 (A): N 122.208 122.208 122.943 -0.735 RESID 111 (A): HA 3.758 3.758 4.160 -0.402 RESID 111 (A): C 178.605 178.605 179.474 -0.869 RESID 111 (A): CA 55.320 55.320 54.926 0.394 RESID 111 (A): CB 18.174 18.174 18.433 -0.259 RESID 111 (A): H 7.903 7.903 7.325 0.578 RESID 112 (V): N 116.429 116.429 118.229 -1.800 RESID 112 (V): HA 3.194 3.194 3.531 -0.337 RESID 112 (V): C 177.230 177.230 177.651 -0.421 RESID 112 (V): CA 67.154 67.154 67.085 0.069 RESID 112 (V): CB 31.538 31.538 31.651 -0.113 RESID 112 (V): H 8.032 8.032 8.352 -0.320 RESID 113 (A): N 120.198 120.198 120.174 0.024 RESID 113 (A): HA 4.159 4.159 4.280 -0.121 RESID 113 (A): C 180.589 180.589 179.152 1.437 RESID 113 (A): CA 54.902 54.902 54.227 0.675 RESID 113 (A): CB 17.980 17.980 18.756 -0.776 RESID 113 (A): H 7.723 7.723 7.649 0.074 RESID 114 (L): N 120.742 120.742 120.268 0.474 RESID 114 (L): HA 4.102 4.102 4.195 -0.093 RESID 114 (L): C 178.605 178.605 178.203 0.402 RESID 114 (L): CA 58.181 58.181 57.210 0.971 RESID 114 (L): CB 42.032 42.032 42.084 -0.052 RESID 114 (L): H 7.928 7.928 7.576 0.352 RESID 115 (V): N 119.478 119.478 119.269 0.209 RESID 115 (V): HA 3.250 3.250 3.502 -0.252 RESID 115 (V): C 177.548 177.548 177.910 -0.362 RESID 115 (V): CA 67.168 67.168 67.266 -0.098 RESID 115 (V): CB 30.760 30.760 31.596 -0.836 RESID 115 (V): H 7.846 7.846 8.330 -0.484 RESID 116 (E): N 117.570 117.570 116.949 0.621 RESID 116 (E): HA 3.809 3.809 4.168 -0.359 RESID 116 (E): C 179.557 179.557 178.599 0.958 RESID 116 (E): CA 59.974 59.974 57.601 2.373 RESID 116 (E): CB 29.084 29.084 28.868 0.216 RESID 116 (E): H 8.462 8.462 8.101 0.361 RESID 117 (R): N 120.263 120.263 120.204 0.059 RESID 117 (R): HA 4.109 4.109 4.089 0.020 RESID 117 (R): C 178.500 178.500 178.442 0.058 RESID 117 (R): CA 59.411 59.411 59.599 -0.188 RESID 117 (R): CB 30.414 30.414 30.187 0.227 RESID 117 (R): H 8.090 8.090 7.625 0.465 RESID 118 (A): N 122.157 122.157 120.278 1.879 RESID 118 (A): HA 3.467 3.467 4.582 -1.115 RESID 118 (A): C 178.632 178.632 180.130 -1.498 RESID 118 (A): CA 54.739 54.739 54.332 0.407 RESID 118 (A): CB 18.280 18.280 18.600 -0.320 RESID 118 (A): H 8.005 8.005 7.381 0.624 RESID 119 (I): N 115.429 115.429 119.462 -4.033 RESID 119 (I): HA 3.706 3.706 3.748 -0.042 RESID 119 (I): C 177.442 177.442 177.855 -0.413 RESID 119 (I): CA 63.910 63.910 64.969 -1.059 RESID 119 (I): CB 37.939 37.939 37.504 0.435 RESID 119 (I): H 7.788 7.788 7.547 0.241 RESID 120 (S): N 114.902 114.902 114.374 0.528 RESID 120 (S): HA 4.285 4.285 4.065 0.220 RESID 120 (S): C 175.142 175.142 176.622 -1.480 RESID 120 (S): CA 59.871 59.871 61.306 -1.435 RESID 120 (S): CB 63.522 63.522 63.374 0.148 RESID 120 (S): H 7.881 7.881 8.383 -0.502 RESID 121 (H): N 119.927 119.927 122.050 -2.123 RESID 121 (H): HA 4.439 4.439 4.252 0.187 RESID 121 (H): C 174.957 174.957 175.491 -0.534 RESID 121 (H): CA 57.362 57.362 58.515 -1.153 RESID 121 (H): CB 29.496 29.496 29.836 -0.340 RESID 121 (H): H 7.960 7.960 7.851 0.109 RESID 122 (Y): N 118.745 118.745 116.096 2.649 RESID 122 (Y): HA 4.455 4.455 4.561 -0.106 RESID 122 (Y): C 175.353 175.353 174.552 0.801 RESID 122 (Y): CA 58.528 58.528 56.135 2.393 RESID 122 (Y): CB 38.726 38.726 37.053 1.673 RESID 122 (Y): H 7.776 7.776 7.303 0.473 RESID 123 (Q): N 121.424 121.424 121.616 -0.192 RESID 123 (Q): HA 4.294 4.294 4.054 0.240 RESID 123 (Q): C 174.560 174.560 175.868 -1.308 RESID 123 (Q): CA 55.658 55.658 57.109 -1.451 RESID 123 (Q): CB 29.877 29.877 28.013 1.864 RESID 123 (Q): H 7.904 7.904 7.557 0.347 N HA C CA CB H RESID 3 (R): -3.571 0.013 1.312 -0.364 -0.454 0.175 RESID 4 (G): -2.615 ----- -1.705 0.561 ----- -0.153 RESID 5 (I): 1.899 0.785 0.517 -1.666 1.482 1.484 RESID 6 (V): 1.005 0.466 -0.576 -1.526 2.403 1.016 RESID 7 (W): -1.511 1.221 0.004 -1.450 2.173 0.385 RESID 8 (V): -2.410 0.577 -0.448 -0.491 2.602 0.061 RESID 9 (V): -1.294 0.690 -1.327 -2.207 1.762 1.169 RESID 10 (D): -1.236 -0.259 0.889 1.967 0.555 -0.249 RESID 11 (D): 4.516 -0.141 0.140 1.983 -1.018 0.623 RESID 12 (D): 2.976 -0.090 0.975 -1.060 -2.805 2.518 RESID 13 (S): 3.960 -0.606 0.405 0.448 -1.171 0.229 RESID 14 (S): 1.058 -0.027 0.492 0.407 -0.538 0.768 RESID 15 (I): 3.257 0.158 -0.409 -2.502 -0.514 -0.758 RESID 16 (R): -2.183 -0.415 -1.148 2.035 -0.035 -0.224 RESID 17 (W): -5.566 0.080 0.524 -0.884 -0.159 -0.085 RESID 18 (V): -0.708 0.974 1.494 0.489 1.563 -0.459 RESID 19 (L): -1.070 0.282 -0.894 0.118 0.397 0.725 RESID 20 (E): 1.607 0.232 -0.529 1.055 -0.280 0.850 RESID 21 (R): -1.871 0.015 1.790 -0.061 0.324 -0.023 RESID 22 (A): 0.987 -0.095 0.831 0.218 0.561 0.348 RESID 23 (L): -1.849 0.170 -0.364 -0.262 -1.327 0.604 RESID 24 (A): 2.522 0.588 3.610 0.454 -0.581 0.258 RESID 25 (G): -0.128 ----- -1.082 0.839 ----- 0.665 RESID 26 (A): -0.383 0.146 ----- -0.715 -0.731 -0.912 RESID 27 (G): 0.597 ----- 0.021 0.423 ----- -0.320 RESID 28 (L): -0.338 0.445 -1.191 -1.082 0.460 0.128 RESID 29 (T): 0.097 0.070 -0.049 -0.682 0.152 0.382 RESID 30 (C): 0.167 1.285 0.135 -1.310 1.437 0.181 RESID 31 (T): 1.523 -0.162 0.148 0.308 -1.566 -0.095 RESID 32 (T): 2.878 0.691 0.221 -1.393 -0.228 0.504 RESID 33 (F): -0.643 0.065 -0.154 -2.025 2.636 0.206 RESID 34 (E): 2.496 -0.092 0.635 0.001 0.500 0.865 RESID 35 (N): -6.278 -0.161 -1.260 0.433 -0.546 -0.360 RESID 36 (G): -2.442 ----- -1.057 0.355 ----- 0.505 RESID 37 (N): 1.778 0.130 1.411 -0.290 -0.671 0.094 RESID 38 (E): -0.362 0.220 0.580 -0.311 1.127 0.465 RESID 39 (V): -0.832 -0.151 -0.954 -0.368 -0.256 -0.270 RESID 40 (L): -2.346 0.039 1.509 -0.052 0.585 -0.404 RESID 41 (A): -0.322 0.275 1.858 -0.079 -0.107 0.016 RESID 42 (A): 2.633 -0.033 0.477 0.932 1.248 0.556 RESID 43 (L): -2.196 0.567 -2.340 -2.372 0.820 -0.045 RESID 44 (A): -0.145 0.184 0.061 -0.266 0.011 -0.779 RESID 45 (S): -3.734 0.274 -1.654 -1.529 1.172 -0.231 RESID 46 (K): 3.272 -0.028 -1.285 0.099 0.029 -0.259 RESID 47 (T): -1.925 -0.246 ----- -0.481 0.882 -0.509 RESID 48 (P): ----- -0.110 -2.783 -1.412 -1.744 ----- RESID 49 (D): -2.716 -0.157 0.702 2.162 -0.117 0.242 RESID 50 (V): -3.354 0.044 -1.424 -1.624 0.218 0.025 RESID 51 (L): -0.256 -0.185 -1.115 0.004 0.067 0.195 RESID 52 (L): 4.200 0.288 -1.302 0.440 1.614 0.964 RESID 53 (S): -0.981 0.658 0.422 -0.508 0.231 1.370 RESID 54 (D): 7.424 0.440 -0.572 0.890 0.216 -0.299 RESID 55 (I): -1.938 -0.358 2.382 5.327 1.996 -0.676 RESID 56 (R): -6.127 -0.086 -1.202 0.843 -3.598 0.549 RESID 57 (M): 9.535 -0.332 ----- 0.566 3.010 -0.537 RESID 58 (P): ----- -0.004 -0.673 -0.948 -0.244 ----- RESID 59 (G): 3.973 ----- -1.307 -0.165 ----- 0.352 RESID 60 (M): 6.544 -0.308 -0.441 -0.191 0.701 -0.038 RESID 61 (D): 9.696 0.099 1.573 -0.419 -0.849 0.441 RESID 62 (G): -1.273 ----- 0.199 0.981 ----- 1.577 RESID 63 (L): -1.245 0.160 0.926 0.006 -1.862 0.332 RESID 64 (A): 4.839 0.003 2.489 0.025 0.214 0.281 RESID 65 (L): 2.299 -0.191 -1.208 1.120 -0.656 0.699 RESID 66 (L): -0.057 -0.098 -0.965 1.138 0.010 0.419 RESID 67 (K): -1.298 0.028 0.416 0.864 0.246 -0.329 RESID 68 (Q): -1.793 -0.056 1.039 -0.044 -0.952 -0.297 RESID 69 (I): 5.456 -0.285 0.478 1.242 -0.395 1.368 RESID 70 (K): 1.071 -0.241 -0.176 -0.594 -0.790 0.752 RESID 71 (Q): -3.501 -0.169 -0.959 0.750 0.105 -0.235 RESID 72 (R): -2.210 0.159 -0.169 -0.956 2.179 -0.965 RESID 73 (H): 6.423 0.066 ----- -0.167 1.606 1.705 RESID 74 (P): ----- -0.145 1.014 1.096 0.287 ----- RESID 75 (M): -1.984 0.159 0.077 -2.379 -1.099 0.752 RESID 76 (L): 4.179 0.017 ----- 0.788 0.904 0.029 RESID 77 (P): ----- -0.045 0.063 0.265 -0.107 ----- RESID 78 (V): 2.191 0.247 0.837 -0.889 -1.370 0.061 RESID 79 (I): 5.158 0.050 -0.794 -0.125 -0.674 1.611 RESID 80 (I): 0.381 0.992 -1.668 -3.596 1.054 -0.283 RESID 81 (M): -2.094 0.720 -0.452 -1.458 1.477 0.741 RESID 82 (T): -7.096 0.398 -0.010 -0.109 -1.637 -0.814 RESID 83 (A): 6.513 -0.149 0.687 1.570 -1.553 0.282 RESID 84 (H): 8.336 0.251 -0.701 -0.985 -0.091 0.124 RESID 85 (S): -0.292 0.367 0.813 -0.672 -0.348 0.322 RESID 86 (D): 1.267 0.459 -0.964 -2.281 1.319 -0.626 RESID 87 (L): 2.202 0.061 0.345 -0.118 0.187 0.365 RESID 88 (D): -2.016 0.104 0.821 -0.761 -0.076 -0.312 RESID 89 (A): 1.954 -0.131 -0.602 0.430 0.477 0.178 RESID 90 (A): -0.904 -0.571 -0.486 0.265 -0.287 -0.481 RESID 91 (V): -0.983 -0.094 0.792 0.026 -0.135 0.502 RESID 92 (S): 0.536 0.110 -0.274 0.273 0.059 0.248 RESID 93 (A): -1.157 -0.309 -0.374 0.383 -0.801 0.051 RESID 94 (Y): -0.508 -0.019 1.557 0.863 -0.029 0.551 RESID 95 (Q): 2.430 -0.068 -0.307 0.174 0.132 0.912 RESID 96 (Q): -1.274 0.016 -1.215 -0.989 -0.889 0.123 RESID 97 (G): -3.557 ----- 1.209 0.932 ----- 0.030 RESID 98 (A): 2.580 0.056 -0.746 0.253 -1.176 0.664 RESID 99 (F): 2.157 -0.272 -0.579 0.835 0.013 0.521 RESID 100 (D): -3.479 -0.417 -0.793 -1.653 1.312 -0.369 RESID 101 (Y): 0.457 0.100 -2.083 -0.477 2.030 1.170 RESID 102 (L): -0.124 0.005 ----- -0.316 1.509 0.802 RESID 103 (P): ----- 0.140 0.362 -0.376 -0.728 ----- RESID 104 (K): -3.080 -0.518 ----- -0.358 3.016 -0.350 RESID 105 (P): ----- -0.307 -1.109 -0.922 2.336 ----- RESID 106 (F): -3.909 0.424 0.469 -2.277 -0.614 -0.256 RESID 107 (D): -0.870 0.037 0.051 -0.226 1.236 0.433 RESID 108 (I): 4.935 0.068 -0.793 -0.981 0.607 0.511 RESID 109 (D): -0.611 0.062 0.777 -0.195 -0.219 -0.444 RESID 110 (E): 2.986 -0.238 0.757 0.483 -0.395 -0.214 RESID 111 (A): -0.735 -0.402 -0.869 0.394 -0.259 0.578 RESID 112 (V): -1.800 -0.337 -0.421 0.069 -0.113 -0.320 RESID 113 (A): 0.024 -0.121 1.437 0.675 -0.776 0.074 RESID 114 (L): 0.474 -0.093 0.402 0.971 -0.052 0.352 RESID 115 (V): 0.209 -0.252 -0.362 -0.098 -0.836 -0.484 RESID 116 (E): 0.621 -0.359 0.958 2.373 0.216 0.361 RESID 117 (R): 0.059 0.020 0.058 -0.188 0.227 0.465 RESID 118 (A): 1.879 -1.115 -1.498 0.407 -0.320 0.624 RESID 119 (I): -4.033 -0.042 -0.413 -1.059 0.435 0.241 RESID 120 (S): 0.528 0.220 -1.480 -1.435 0.148 -0.502 RESID 121 (H): -2.123 0.187 -0.534 -1.153 -0.340 0.109 RESID 122 (Y): 2.649 -0.106 0.801 2.393 1.673 0.473 RESID 123 (Q): -0.192 0.240 -1.308 -1.451 1.864 0.347 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 115 Average Difference: -0.329 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 129 Average Difference: -0.069 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 115 Average Difference: 0.070 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 122 Average Difference: 0.117 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 115 Average Difference: -0.182 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 115 Average Difference: -0.232 +/- 0.597 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.724 -0.271 RESID 2 (Q): C 174.930 174.930 174.396 0.534 RESID 2 (Q): CA 55.627 55.627 55.480 0.147 RESID 2 (Q): CB 29.312 29.312 28.916 0.396 RESID 3 (R): N 121.349 121.349 121.164 0.185 RESID 3 (R): HA 4.390 4.390 4.419 -0.029 RESID 3 (R): C 175.723 175.723 173.910 1.813 RESID 3 (R): CA 56.041 56.041 56.448 -0.407 RESID 3 (R): CB 31.395 31.395 32.754 -1.359 RESID 3 (R): H 8.451 8.451 8.488 -0.037 RESID 4 (G): N 107.889 107.889 110.473 -2.584 RESID 4 (G): C 171.122 171.122 172.153 -1.031 RESID 4 (G): CA 45.333 45.333 45.136 0.197 RESID 4 (G): H 8.037 8.037 8.331 -0.294 RESID 5 (I): N 122.674 122.674 120.957 1.717 RESID 5 (I): HA 4.731 4.731 3.962 0.769 RESID 5 (I): C 175.459 175.459 174.648 0.811 RESID 5 (I): CA 60.614 60.614 62.792 -2.178 RESID 5 (I): CB 39.535 39.535 38.401 1.134 RESID 5 (I): H 9.605 9.605 8.211 1.394 RESID 6 (V): N 127.532 127.532 125.825 1.707 RESID 6 (V): HA 4.892 4.892 4.362 0.530 RESID 6 (V): C 174.110 174.110 174.405 -0.295 RESID 6 (V): CA 59.255 59.255 61.323 -2.068 RESID 6 (V): CB 34.530 34.530 33.806 0.724 RESID 6 (V): H 9.135 9.135 8.070 1.065 RESID 7 (W): N 127.409 127.409 127.128 0.281 RESID 7 (W): HA 6.447 6.447 5.026 1.421 RESID 7 (W): C 175.089 175.089 174.783 0.306 RESID 7 (W): CA 52.797 52.797 54.481 -1.684 RESID 7 (W): CB 33.255 33.255 30.920 2.335 RESID 7 (W): H 8.544 8.544 8.656 -0.112 RESID 8 (V): N 122.270 122.270 123.916 -1.646 RESID 8 (V): HA 5.135 5.135 4.446 0.689 RESID 8 (V): C 173.820 173.820 174.186 -0.366 RESID 8 (V): CA 60.457 60.457 61.455 -0.998 RESID 8 (V): CB 35.893 35.893 33.661 2.232 RESID 8 (V): H 8.643 8.643 8.701 -0.058 RESID 9 (V): N 126.806 126.806 128.541 -1.735 RESID 9 (V): HA 5.192 5.192 4.447 0.745 RESID 9 (V): C 172.550 172.550 173.644 -1.094 RESID 9 (V): CA 58.384 58.384 60.991 -2.607 RESID 9 (V): CB 34.135 34.135 31.933 2.202 RESID 9 (V): H 9.113 9.113 8.202 0.911 RESID 10 (D): N 125.011 125.011 125.415 -0.404 RESID 10 (D): HA 4.554 4.554 5.105 -0.551 RESID 10 (D): C 174.877 174.877 174.143 0.734 RESID 10 (D): CA 55.066 55.066 53.006 2.060 RESID 10 (D): CB 44.131 44.131 43.766 0.366 RESID 10 (D): H 7.881 7.881 7.963 -0.082 RESID 11 (D): N 124.048 124.048 120.604 3.444 RESID 11 (D): HA 4.613 4.613 4.903 -0.290 RESID 11 (D): C 175.089 175.089 174.649 0.440 RESID 11 (D): CA 55.346 55.346 53.586 1.760 RESID 11 (D): CB 39.583 39.583 40.977 -1.394 RESID 11 (D): H 9.166 9.166 8.411 0.755 RESID 12 (D): N 125.165 125.165 121.486 3.679 RESID 12 (D): HA 4.757 4.757 4.798 -0.041 RESID 12 (D): C 176.993 176.993 175.996 0.997 RESID 12 (D): CA 53.112 53.112 54.234 -1.122 RESID 12 (D): CB 41.072 41.072 44.592 -3.520 RESID 12 (D): H 10.290 10.290 7.630 2.660 RESID 13 (S): N 123.818 123.818 119.278 4.540 RESID 13 (S): HA 3.719 3.719 4.303 -0.584 RESID 13 (S): C 176.146 176.146 176.174 -0.028 RESID 13 (S): CA 61.341 61.341 60.834 0.507 RESID 13 (S): CB 62.638 62.638 63.499 -0.861 RESID 13 (S): H 8.993 8.993 8.676 0.317 RESID 14 (S): N 118.714 118.714 119.587 -0.873 RESID 14 (S): HA 4.322 4.322 4.335 -0.013 RESID 14 (S): C 176.411 176.411 176.344 0.067 RESID 14 (S): CA 61.717 61.717 61.604 0.113 RESID 14 (S): CB 62.554 62.554 62.512 0.042 RESID 14 (S): H 8.499 8.499 8.473 0.026 RESID 15 (I): N 122.822 122.822 119.959 2.863 RESID 15 (I): HA 3.972 3.972 3.749 0.223 RESID 15 (I): C 177.786 177.786 178.334 -0.548 RESID 15 (I): CA 60.784 60.784 63.459 -2.675 RESID 15 (I): CB 36.016 36.016 36.410 -0.395 RESID 15 (I): H 7.011 7.011 8.517 -1.506 RESID 16 (R): N 116.580 116.580 120.126 -3.546 RESID 16 (R): HA 3.711 3.711 4.093 -0.382 RESID 16 (R): C 177.336 177.336 178.181 -0.845 RESID 16 (R): CA 61.632 61.632 59.958 1.674 RESID 16 (R): CB 30.520 30.520 30.383 0.137 RESID 16 (R): H 7.370 7.370 7.454 -0.084 RESID 17 (W): N 116.893 116.893 122.357 -5.464 RESID 17 (W): HA 4.481 4.481 4.332 0.149 RESID 17 (W): C 178.394 178.394 178.032 0.362 RESID 17 (W): CA 60.482 60.482 61.701 -1.219 RESID 17 (W): CB 29.372 29.372 29.318 0.054 RESID 17 (W): H 8.020 8.020 8.590 -0.570 RESID 18 (V): N 116.799 116.799 116.513 0.286 RESID 18 (V): HA 3.662 3.662 2.692 0.970 RESID 18 (V): C 179.161 179.161 177.838 1.323 RESID 18 (V): CA 65.858 65.858 66.012 -0.154 RESID 18 (V): CB 31.792 31.792 30.928 0.864 RESID 18 (V): H 8.085 8.085 8.068 0.017 RESID 19 (L): N 119.595 119.595 120.161 -0.566 RESID 19 (L): HA 4.083 4.083 3.866 0.217 RESID 19 (L): C 177.759 177.759 178.760 -1.001 RESID 19 (L): CA 57.971 57.971 57.787 0.184 RESID 19 (L): CB 41.863 41.863 41.662 0.201 RESID 19 (L): H 8.035 8.035 7.150 0.885 RESID 20 (E): N 120.318 120.318 119.884 0.434 RESID 20 (E): HA 4.007 4.007 3.900 0.107 RESID 20 (E): C 178.500 178.500 179.284 -0.784 RESID 20 (E): CA 60.567 60.567 59.433 1.134 RESID 20 (E): CB 29.073 29.073 29.442 -0.369 RESID 20 (E): H 8.417 8.417 8.542 -0.125 RESID 21 (R): N 115.981 115.981 117.517 -1.536 RESID 21 (R): HA 3.898 3.898 3.981 -0.083 RESID 21 (R): C 179.769 179.769 177.844 1.925 RESID 21 (R): CA 58.491 58.491 58.412 0.079 RESID 21 (R): CB 29.966 29.966 29.839 0.127 RESID 21 (R): H 7.579 7.579 8.337 -0.758 RESID 22 (A): N 122.267 122.267 121.952 0.315 RESID 22 (A): HA 4.110 4.110 4.202 -0.092 RESID 22 (A): C 180.456 180.456 179.628 0.828 RESID 22 (A): CA 54.643 54.643 54.557 0.086 RESID 22 (A): CB 19.225 19.225 18.712 0.513 RESID 22 (A): H 7.933 7.933 7.634 0.299 RESID 23 (L): N 118.139 118.139 120.044 -1.905 RESID 23 (L): HA 4.005 4.005 3.929 0.076 RESID 23 (L): C 178.843 178.843 179.131 -0.288 RESID 23 (L): CA 57.765 57.765 58.075 -0.310 RESID 23 (L): CB 39.919 39.919 41.387 -1.468 RESID 23 (L): H 8.855 8.855 8.533 0.322 RESID 24 (A): N 122.164 122.164 120.412 1.752 RESID 24 (A): HA 4.665 4.665 4.056 0.609 RESID 24 (A): C 183.206 183.206 179.661 3.545 RESID 24 (A): CA 54.812 54.812 54.640 0.172 RESID 24 (A): CB 17.820 17.820 18.346 -0.526 RESID 24 (A): H 8.238 8.238 8.043 0.195 RESID 25 (G): N 106.903 106.903 105.894 1.009 RESID 25 (G): C 174.375 174.375 175.335 -0.960 RESID 25 (G): CA 46.550 46.550 45.362 1.188 RESID 25 (G): H 7.907 7.907 7.796 0.111 RESID 26 (A): N 121.832 121.832 122.377 -0.545 RESID 26 (A): HA 4.505 4.505 4.226 0.279 RESID 26 (A): CA 51.585 51.585 52.712 -1.127 RESID 26 (A): CB 18.799 18.799 19.628 -0.829 RESID 26 (A): H 7.316 7.316 8.008 -0.692 RESID 27 (G): N 106.146 106.146 105.334 0.812 RESID 27 (G): C 174.057 174.057 174.497 -0.440 RESID 27 (G): CA 45.333 45.333 44.783 0.550 RESID 27 (G): H 7.868 7.868 8.250 -0.382 RESID 28 (L): N 120.273 120.273 121.405 -1.132 RESID 28 (L): HA 4.575 4.575 4.310 0.265 RESID 28 (L): C 175.988 175.988 177.232 -1.244 RESID 28 (L): CA 53.881 53.881 54.675 -0.794 RESID 28 (L): CB 42.540 42.540 42.301 0.239 RESID 28 (L): H 7.659 7.659 7.552 0.107 RESID 29 (T): N 118.173 118.173 118.715 -0.542 RESID 29 (T): HA 4.346 4.346 4.142 0.204 RESID 29 (T): C 173.344 173.344 173.626 -0.282 RESID 29 (T): CA 62.598 62.598 63.689 -1.091 RESID 29 (T): CB 69.423 69.423 68.900 0.523 RESID 29 (T): H 8.562 8.562 8.131 0.431 RESID 30 (C): N 128.450 128.450 127.565 0.885 RESID 30 (C): HA 6.012 6.012 4.539 1.473 RESID 30 (C): C 173.978 173.978 174.271 -0.293 RESID 30 (C): CA 56.424 56.424 58.395 -1.971 RESID 30 (C): CB 29.615 29.615 28.398 1.217 RESID 30 (C): H 9.035 9.035 8.549 0.486 RESID 31 (T): N 126.377 126.377 123.635 2.742 RESID 31 (T): HA 4.442 4.442 4.538 -0.096 RESID 31 (T): C 172.683 172.683 172.881 -0.198 RESID 31 (T): CA 61.956 61.956 61.372 0.584 RESID 31 (T): CB 70.624 70.624 71.741 -1.117 RESID 31 (T): H 8.510 8.510 8.312 0.198 RESID 32 (T): N 115.988 115.988 112.916 3.072 RESID 32 (T): HA 5.454 5.454 4.727 0.727 RESID 32 (T): C 172.259 172.259 172.497 -0.238 RESID 32 (T): CA 59.101 59.101 60.908 -1.807 RESID 32 (T): CB 71.173 71.173 71.469 -0.296 RESID 32 (T): H 8.301 8.301 7.579 0.722 RESID 33 (F): N 117.690 117.690 118.941 -1.251 RESID 33 (F): HA 4.723 4.723 4.764 -0.041 RESID 33 (F): C 174.507 174.507 175.813 -1.306 RESID 33 (F): CA 56.504 56.504 58.159 -1.655 RESID 33 (F): CB 43.589 43.589 42.053 1.536 RESID 33 (F): H 8.834 8.834 8.542 0.292 RESID 34 (E): N 118.296 118.296 117.535 0.761 RESID 34 (E): HA 4.451 4.451 4.178 0.273 RESID 34 (E): C 174.957 174.957 175.245 -0.288 RESID 34 (E): CA 56.661 56.661 58.581 -1.920 RESID 34 (E): CB 31.792 31.792 29.122 2.670 RESID 34 (E): H 9.096 9.096 8.799 0.297 RESID 35 (N): N 108.486 108.486 117.070 -8.584 RESID 35 (N): HA 4.960 4.960 5.026 -0.066 RESID 35 (N): C 175.353 175.353 176.428 -1.075 RESID 35 (N): CA 52.364 52.364 51.940 0.424 RESID 35 (N): CB 40.932 40.932 40.238 0.694 RESID 35 (N): H 7.286 7.286 8.076 -0.790 RESID 36 (G): N 105.329 105.329 110.936 -5.607 RESID 36 (G): C 174.586 174.586 175.315 -0.729 RESID 36 (G): CA 47.533 47.533 47.193 0.340 RESID 36 (G): H 9.369 9.369 8.799 0.570 RESID 37 (N): N 120.396 120.396 118.705 1.691 RESID 37 (N): HA 4.362 4.362 4.302 0.060 RESID 37 (N): C 178.791 178.791 176.920 1.871 RESID 37 (N): CA 56.843 56.843 56.262 0.581 RESID 37 (N): CB 37.716 37.716 37.907 -0.191 RESID 37 (N): H 8.440 8.440 8.295 0.145 RESID 38 (E): N 119.334 119.334 119.673 -0.339 RESID 38 (E): HA 4.058 4.058 4.148 -0.090 RESID 38 (E): C 179.372 179.372 179.102 0.270 RESID 38 (E): CA 58.790 58.790 59.252 -0.462 RESID 38 (E): CB 30.692 30.692 29.819 0.873 RESID 38 (E): H 8.063 8.063 7.875 0.188 RESID 39 (V): N 119.047 119.047 120.326 -1.279 RESID 39 (V): HA 2.599 2.599 2.602 -0.003 RESID 39 (V): C 176.807 176.807 177.681 -0.874 RESID 39 (V): CA 65.222 65.222 65.802 -0.580 RESID 39 (V): CB 31.078 31.078 31.093 -0.015 RESID 39 (V): H 6.844 6.844 7.301 -0.457 RESID 40 (L): N 118.385 118.385 121.808 -3.423 RESID 40 (L): HA 3.929 3.929 4.069 -0.140 RESID 40 (L): C 179.584 179.584 178.888 0.696 RESID 40 (L): CA 57.943 57.943 58.013 -0.070 RESID 40 (L): CB 40.932 40.932 40.373 0.559 RESID 40 (L): H 7.715 7.715 7.684 0.031 RESID 41 (A): N 120.091 120.091 120.753 -0.662 RESID 41 (A): HA 4.158 4.158 3.881 0.277 RESID 41 (A): C 180.562 180.562 179.025 1.537 RESID 41 (A): CA 54.717 54.717 55.005 -0.288 RESID 41 (A): CB 17.853 17.853 17.942 -0.089 RESID 41 (A): H 7.671 7.671 7.916 -0.245 RESID 42 (A): N 122.650 122.650 120.322 2.328 RESID 42 (A): HA 4.221 4.221 4.323 -0.102 RESID 42 (A): C 180.166 180.166 179.733 0.433 RESID 42 (A): CA 54.974 54.974 54.533 0.441 RESID 42 (A): CB 19.488 19.488 18.262 1.226 RESID 42 (A): H 7.573 7.573 7.417 0.156 RESID 43 (L): N 119.321 119.321 120.949 -1.628 RESID 43 (L): HA 5.260 5.260 4.644 0.616 RESID 43 (L): C 177.389 177.389 179.736 -2.347 RESID 43 (L): CA 55.446 55.446 57.710 -2.264 RESID 43 (L): CB 42.879 42.879 42.179 0.700 RESID 43 (L): H 8.289 8.289 8.362 -0.073 RESID 44 (A): N 118.995 118.995 119.555 -0.560 RESID 44 (A): HA 4.232 4.232 4.139 0.093 RESID 44 (A): C 178.738 178.738 178.730 0.008 RESID 44 (A): CA 54.353 54.353 54.635 -0.282 RESID 44 (A): CB 18.674 18.674 18.698 -0.024 RESID 44 (A): H 7.307 7.307 8.128 -0.821 RESID 45 (S): N 108.530 108.530 111.796 -3.266 RESID 45 (S): HA 4.761 4.761 4.526 0.235 RESID 45 (S): C 173.344 173.344 174.968 -1.624 RESID 45 (S): CA 58.682 58.682 60.632 -1.950 RESID 45 (S): CB 65.446 65.446 64.160 1.286 RESID 45 (S): H 7.772 7.772 7.533 0.239 RESID 46 (K): N 122.965 122.965 119.206 3.759 RESID 46 (K): HA 4.608 4.608 4.640 -0.032 RESID 46 (K): C 172.815 172.815 174.344 -1.529 RESID 46 (K): CA 55.601 55.601 55.760 -0.159 RESID 46 (K): CB 36.399 36.399 36.849 -0.450 RESID 46 (K): H 8.096 8.096 8.427 -0.331 RESID 47 (T): N 111.524 111.524 113.988 -2.464 RESID 47 (T): HA 4.307 4.307 4.527 -0.220 RESID 47 (T): CA 57.896 57.896 58.073 -0.177 RESID 47 (T): CB 70.570 70.570 69.496 1.073 RESID 47 (T): H 7.708 7.708 8.203 -0.495 RESID 48 (P): HA 3.944 3.944 3.856 0.088 RESID 48 (P): C 173.079 173.079 175.986 -2.907 RESID 48 (P): CA 60.922 60.922 61.858 -0.937 RESID 48 (P): CB 30.353 30.353 32.072 -1.719 RESID 49 (D): N 115.001 115.001 119.317 -4.316 RESID 49 (D): HA 4.460 4.460 4.503 -0.043 RESID 49 (D): C 175.591 175.591 176.073 -0.482 RESID 49 (D): CA 56.504 56.504 56.175 0.329 RESID 49 (D): CB 42.625 42.625 42.208 0.417 RESID 49 (D): H 8.535 8.535 8.104 0.431 RESID 50 (V): N 111.832 111.832 117.423 -5.591 RESID 50 (V): HA 4.316 4.316 4.147 0.169 RESID 50 (V): C 171.572 171.572 174.478 -2.906 RESID 50 (V): CA 60.398 60.398 60.591 -0.193 RESID 50 (V): CB 34.650 34.650 32.133 2.517 RESID 50 (V): H 7.194 7.194 7.410 -0.216 RESID 51 (L): N 127.785 127.785 126.385 1.400 RESID 51 (L): HA 5.376 5.376 5.005 0.371 RESID 51 (L): C 173.264 173.264 175.467 -2.203 RESID 51 (L): CA 53.137 53.137 53.724 -0.587 RESID 51 (L): CB 46.680 46.680 44.481 2.199 RESID 51 (L): H 8.049 8.049 8.287 -0.238 RESID 52 (L): N 128.943 128.943 125.234 3.709 RESID 52 (L): HA 5.312 5.312 5.096 0.216 RESID 52 (L): C 174.692 174.692 176.081 -1.389 RESID 52 (L): CA 54.313 54.313 53.719 0.594 RESID 52 (L): CB 43.961 43.961 43.009 0.952 RESID 52 (L): H 9.278 9.278 7.961 1.317 RESID 53 (S): N 116.717 116.717 117.095 -0.378 RESID 53 (S): HA 5.395 5.395 4.608 0.787 RESID 53 (S): C 173.608 173.608 173.144 0.464 RESID 53 (S): CA 56.226 56.226 57.584 -1.358 RESID 53 (S): CB 65.753 65.753 65.104 0.649 RESID 53 (S): H 9.256 9.256 8.148 1.108 RESID 54 (D): N 127.909 127.909 121.053 6.856 RESID 54 (D): HA 5.622 5.622 5.144 0.478 RESID 54 (D): C 175.723 175.723 175.461 0.262 RESID 54 (D): CA 53.268 53.268 52.154 1.114 RESID 54 (D): CB 44.386 44.386 44.170 0.216 RESID 54 (D): H 8.219 8.219 8.351 -0.132 RESID 55 (I): N 117.015 117.015 117.327 -0.312 RESID 55 (I): HA 4.116 4.116 4.488 -0.372 RESID 55 (I): C 176.913 176.913 174.526 2.387 RESID 55 (I): CA 65.290 65.290 59.448 5.842 RESID 55 (I): CB 38.487 38.487 36.210 2.277 RESID 55 (I): H 7.812 7.812 8.302 -0.490 RESID 56 (R): N 117.365 117.365 123.009 -5.644 RESID 56 (R): HA 4.379 4.379 4.438 -0.059 RESID 56 (R): C 172.788 172.788 174.273 -1.485 RESID 56 (R): CA 57.034 57.034 56.346 0.688 RESID 56 (R): CB 27.600 27.600 30.746 -3.146 RESID 56 (R): H 8.991 8.991 7.818 1.173 RESID 57 (M): N 129.539 129.539 117.404 12.135 RESID 57 (M): HA 4.767 4.767 5.077 -0.310 RESID 57 (M): CA 53.641 53.641 52.740 0.901 RESID 57 (M): CB 36.484 36.484 33.375 3.109 RESID 57 (M): H 7.501 7.501 7.718 -0.217 RESID 58 (P): HA 4.379 4.379 4.434 -0.055 RESID 58 (P): C 177.495 177.495 177.529 -0.034 RESID 58 (P): CA 63.104 63.104 63.845 -0.741 RESID 58 (P): CB 31.922 31.922 32.246 -0.324 RESID 59 (G): N 112.312 112.312 108.205 4.107 RESID 59 (G): C 173.793 173.793 174.776 -0.983 RESID 59 (G): CA 46.430 46.430 46.640 -0.210 RESID 59 (G): H 8.656 8.656 8.555 0.101 RESID 60 (M): N 124.343 124.343 117.200 7.143 RESID 60 (M): HA 4.344 4.344 4.576 -0.232 RESID 60 (M): C 174.190 174.190 174.440 -0.250 RESID 60 (M): CA 55.871 55.871 55.887 -0.016 RESID 60 (M): CB 34.955 34.955 35.095 -0.140 RESID 60 (M): H 7.778 7.778 8.200 -0.422 RESID 61 (D): N 124.993 124.993 116.323 8.670 RESID 61 (D): HA 4.870 4.870 4.682 0.188 RESID 61 (D): C 176.966 176.966 176.494 0.472 RESID 61 (D): CA 53.490 53.490 53.645 -0.155 RESID 61 (D): CB 42.347 42.347 42.232 0.115 RESID 61 (D): H 8.378 8.378 7.706 0.672 RESID 62 (G): N 105.163 105.163 107.778 -2.615 RESID 62 (G): C 175.935 175.935 176.016 -0.081 RESID 62 (G): CA 46.755 46.755 46.851 -0.096 RESID 62 (G): H 10.153 10.153 8.643 1.510 RESID 63 (L): N 120.509 120.509 120.394 0.115 RESID 63 (L): HA 4.293 4.293 4.182 0.111 RESID 63 (L): C 179.293 179.293 178.551 0.742 RESID 63 (L): CA 57.148 57.148 55.927 1.221 RESID 63 (L): CB 40.053 40.053 41.684 -1.631 RESID 63 (L): H 8.119 8.119 7.997 0.122 RESID 64 (A): N 126.234 126.234 123.011 3.223 RESID 64 (A): HA 4.112 4.112 4.151 -0.039 RESID 64 (A): C 181.223 181.223 178.385 2.838 RESID 64 (A): CA 54.802 54.802 54.689 0.113 RESID 64 (A): CB 18.133 18.133 18.796 -0.663 RESID 64 (A): H 8.303 8.303 7.842 0.461 RESID 65 (L): N 120.067 120.067 118.319 1.748 RESID 65 (L): HA 4.044 4.044 4.251 -0.207 RESID 65 (L): C 177.548 177.548 178.867 -1.319 RESID 65 (L): CA 58.197 58.197 56.893 1.304 RESID 65 (L): CB 41.727 41.727 42.700 -0.973 RESID 65 (L): H 8.398 8.398 7.551 0.847 RESID 66 (L): N 120.890 120.890 120.672 0.218 RESID 66 (L): HA 3.848 3.848 4.014 -0.166 RESID 66 (L): C 177.230 177.230 177.764 -0.534 RESID 66 (L): CA 58.736 58.736 57.506 1.230 RESID 66 (L): CB 41.803 41.803 41.743 0.060 RESID 66 (L): H 8.203 8.203 7.829 0.374 RESID 67 (K): N 116.919 116.919 118.270 -1.351 RESID 67 (K): HA 4.004 4.004 3.907 0.097 RESID 67 (K): C 179.452 179.452 178.880 0.572 RESID 67 (K): CA 59.733 59.733 58.970 0.763 RESID 67 (K): CB 32.415 32.415 32.013 0.402 RESID 67 (K): H 7.667 7.667 7.664 0.003 RESID 68 (Q): N 116.851 116.851 118.373 -1.522 RESID 68 (Q): HA 4.046 4.046 4.070 -0.024 RESID 68 (Q): C 179.319 179.319 178.222 1.097 RESID 68 (Q): CA 58.820 58.820 58.818 0.002 RESID 68 (Q): CB 28.660 28.660 29.399 -0.739 RESID 68 (Q): H 7.677 7.677 7.568 0.109 RESID 69 (I): N 120.670 120.670 115.516 5.154 RESID 69 (I): HA 3.564 3.564 3.814 -0.250 RESID 69 (I): C 177.786 177.786 177.585 0.201 RESID 69 (I): CA 65.381 65.381 64.135 1.246 RESID 69 (I): CB 37.186 37.186 37.389 -0.203 RESID 69 (I): H 8.918 8.918 7.381 1.537 RESID 70 (K): N 118.002 118.002 117.491 0.511 RESID 70 (K): HA 3.936 3.936 4.175 -0.239 RESID 70 (K): C 177.944 177.944 178.233 -0.289 RESID 70 (K): CA 57.351 57.351 57.687 -0.335 RESID 70 (K): CB 31.440 31.440 32.345 -0.905 RESID 70 (K): H 8.592 8.592 8.088 0.504 RESID 71 (Q): N 114.891 114.891 117.862 -2.971 RESID 71 (Q): HA 4.063 4.063 4.222 -0.159 RESID 71 (Q): C 177.019 177.019 178.168 -1.149 RESID 71 (Q): CA 58.007 58.007 57.073 0.934 RESID 71 (Q): CB 29.168 29.168 29.455 -0.287 RESID 71 (Q): H 7.266 7.266 7.485 -0.219 RESID 72 (R): N 116.364 116.364 119.370 -3.006 RESID 72 (R): HA 4.130 4.130 3.956 0.174 RESID 72 (R): C 175.803 175.803 175.627 0.176 RESID 72 (R): CA 57.174 57.174 58.203 -1.029 RESID 72 (R): CB 32.638 32.638 30.440 2.198 RESID 72 (R): H 7.254 7.254 8.188 -0.934 RESID 73 (H): N 116.981 116.981 109.915 7.066 RESID 73 (H): HA 4.994 4.994 4.888 0.106 RESID 73 (H): CA 53.252 53.252 53.299 -0.047 RESID 73 (H): CB 31.026 31.026 29.543 1.483 RESID 73 (H): H 8.828 8.828 7.177 1.651 RESID 74 (P): HA 4.435 4.435 4.546 -0.111 RESID 74 (P): C 178.156 178.156 177.037 1.119 RESID 74 (P): CA 65.284 65.284 63.789 1.495 RESID 74 (P): CB 32.130 32.130 31.885 0.245 RESID 75 (M): N 114.676 114.676 116.185 -1.509 RESID 75 (M): HA 4.587 4.587 4.340 0.247 RESID 75 (M): C 176.067 176.067 175.901 0.166 RESID 75 (M): CA 54.304 54.304 56.428 -2.124 RESID 75 (M): CB 31.623 31.623 32.417 -0.794 RESID 75 (M): H 8.648 8.648 8.029 0.619 RESID 76 (L): N 125.720 125.720 117.339 8.381 RESID 76 (L): HA 4.293 4.293 4.471 -0.178 RESID 76 (L): CA 53.472 53.472 52.026 1.446 RESID 76 (L): CB 43.540 43.540 41.666 1.873 RESID 76 (L): H 7.342 7.342 7.240 0.102 RESID 77 (P): HA 4.440 4.440 4.545 -0.105 RESID 77 (P): C 175.062 175.062 175.453 -0.391 RESID 77 (P): CA 62.841 62.841 62.642 0.199 RESID 77 (P): CB 31.903 31.903 32.646 -0.743 RESID 78 (V): N 123.116 123.116 118.241 4.875 RESID 78 (V): HA 5.093 5.093 4.722 0.371 RESID 78 (V): C 175.776 175.776 174.810 0.966 RESID 78 (V): CA 60.083 60.083 61.417 -1.334 RESID 78 (V): CB 34.245 34.245 35.724 -1.478 RESID 78 (V): H 8.369 8.369 8.289 0.080 RESID 79 (I): N 129.166 129.166 124.892 4.274 RESID 79 (I): HA 4.499 4.499 4.599 -0.100 RESID 79 (I): C 174.295 174.295 174.808 -0.513 RESID 79 (I): CA 60.030 60.030 59.937 0.093 RESID 79 (I): CB 40.222 40.222 41.335 -1.113 RESID 79 (I): H 9.436 9.436 7.845 1.591 RESID 80 (I): N 128.234 128.234 125.795 2.439 RESID 80 (I): HA 5.253 5.253 4.609 0.644 RESID 80 (I): C 173.449 173.449 175.242 -1.793 RESID 80 (I): CA 56.265 56.265 59.241 -2.976 RESID 80 (I): CB 38.176 38.176 38.055 0.121 RESID 80 (I): H 7.920 7.920 8.144 -0.224 RESID 81 (M): N 124.079 124.079 125.145 -1.066 RESID 81 (M): HA 5.489 5.489 4.755 0.734 RESID 81 (M): C 173.820 173.820 174.048 -0.228 RESID 81 (M): CA 52.889 52.889 54.894 -2.005 RESID 81 (M): CB 36.663 36.663 35.687 0.976 RESID 81 (M): H 9.028 9.028 8.592 0.436 RESID 82 (T): N 108.434 108.434 115.624 -7.190 RESID 82 (T): HA 5.134 5.134 4.520 0.614 RESID 82 (T): C 172.550 172.550 172.272 0.278 RESID 82 (T): CA 60.642 60.642 61.015 -0.373 RESID 82 (T): CB 68.843 68.843 70.352 -1.509 RESID 82 (T): H 7.098 7.098 7.995 -0.897 RESID 83 (A): N 128.991 128.991 123.458 5.533 RESID 83 (A): HA 4.678 4.678 4.851 -0.173 RESID 83 (A): C 177.812 177.812 177.229 0.583 RESID 83 (A): CA 52.457 52.457 50.653 1.804 RESID 83 (A): CB 19.396 19.396 21.265 -1.869 RESID 83 (A): H 8.590 8.590 8.459 0.131 RESID 84 (H): N 121.904 121.904 116.407 5.497 RESID 84 (H): HA 4.576 4.576 4.221 0.355 RESID 84 (H): C 175.512 175.512 175.923 -0.411 RESID 84 (H): CA 56.674 56.674 58.077 -1.403 RESID 84 (H): CB 29.589 29.589 29.478 0.111 RESID 84 (H): H 8.865 8.865 9.012 -0.147 RESID 85 (S): N 114.679 114.679 115.040 -0.361 RESID 85 (S): HA 4.303 4.303 4.018 0.285 RESID 85 (S): C 174.560 174.560 174.126 0.434 RESID 85 (S): CA 58.970 58.970 58.710 0.260 RESID 85 (S): CB 62.829 62.829 63.140 -0.311 RESID 85 (S): H 8.016 8.016 7.559 0.457 RESID 86 (D): N 122.325 122.325 124.205 -1.880 RESID 86 (D): HA 4.761 4.761 4.322 0.439 RESID 86 (D): C 176.094 176.094 177.025 -0.931 RESID 86 (D): CA 53.627 53.627 55.483 -1.856 RESID 86 (D): CB 40.942 40.942 40.659 0.283 RESID 86 (D): H 8.054 8.054 8.648 -0.594 RESID 87 (L): N 122.041 122.041 120.362 1.679 RESID 87 (L): HA 4.069 4.069 4.106 -0.037 RESID 87 (L): C 177.892 177.892 177.559 0.333 RESID 87 (L): CA 57.182 57.182 57.085 0.097 RESID 87 (L): CB 42.015 42.015 41.822 0.194 RESID 87 (L): H 8.005 8.005 7.498 0.507 RESID 88 (D): N 118.050 118.050 120.366 -2.316 RESID 88 (D): HA 4.370 4.370 4.208 0.162 RESID 88 (D): C 178.103 178.103 177.784 0.319 RESID 88 (D): CA 56.342 56.342 57.316 -0.975 RESID 88 (D): CB 40.280 40.280 40.354 -0.074 RESID 88 (D): H 8.243 8.243 8.521 -0.278 RESID 89 (A): N 122.780 122.780 121.534 1.246 RESID 89 (A): HA 4.038 4.038 3.835 0.203 RESID 89 (A): C 178.526 178.526 178.633 -0.107 RESID 89 (A): CA 54.655 54.655 54.684 -0.030 RESID 89 (A): CB 18.809 18.809 18.355 0.454 RESID 89 (A): H 7.890 7.890 7.550 0.340 RESID 90 (A): N 120.040 120.040 120.623 -0.583 RESID 90 (A): HA 3.254 3.254 3.696 -0.442 RESID 90 (A): C 178.976 178.976 178.926 0.050 RESID 90 (A): CA 55.050 55.050 54.564 0.486 RESID 90 (A): CB 17.725 17.725 18.119 -0.394 RESID 90 (A): H 7.513 7.513 7.778 -0.265 RESID 91 (V): N 116.635 116.635 117.984 -1.349 RESID 91 (V): HA 3.637 3.637 3.818 -0.181 RESID 91 (V): C 178.632 178.632 177.910 0.722 RESID 91 (V): CA 65.971 65.971 64.840 1.131 RESID 91 (V): CB 31.623 31.623 31.280 0.343 RESID 91 (V): H 7.877 7.877 7.639 0.238 RESID 92 (S): N 115.439 115.439 115.412 0.027 RESID 92 (S): HA 4.215 4.215 4.032 0.183 RESID 92 (S): C 175.961 175.961 176.452 -0.491 RESID 92 (S): CA 61.401 61.401 61.854 -0.453 RESID 92 (S): CB 62.966 62.966 62.935 0.030 RESID 92 (S): H 7.912 7.912 7.556 0.356 RESID 93 (A): N 122.647 122.647 123.076 -0.429 RESID 93 (A): HA 3.786 3.786 3.985 -0.199 RESID 93 (A): C 179.293 179.293 179.724 -0.431 RESID 93 (A): CA 55.172 55.172 54.702 0.470 RESID 93 (A): CB 17.161 17.161 18.113 -0.952 RESID 93 (A): H 8.199 8.199 7.831 0.368 RESID 94 (Y): N 117.796 117.796 118.527 -0.731 RESID 94 (Y): HA 4.283 4.283 4.172 0.111 RESID 94 (Y): C 179.954 179.954 178.436 1.518 RESID 94 (Y): CA 61.216 61.216 59.855 1.361 RESID 94 (Y): CB 37.716 37.716 37.503 0.213 RESID 94 (Y): H 8.065 8.065 7.373 0.692 RESID 95 (Q): N 120.057 120.057 116.252 3.805 RESID 95 (Q): HA 4.005 4.005 4.053 -0.048 RESID 95 (Q): C 177.680 177.680 177.997 -0.317 RESID 95 (Q): CA 58.471 58.471 58.100 0.371 RESID 95 (Q): CB 28.334 28.334 28.387 -0.052 RESID 95 (Q): H 8.513 8.513 7.848 0.665 RESID 96 (Q): N 115.323 115.323 116.526 -1.203 RESID 96 (Q): HA 4.321 4.321 4.365 -0.044 RESID 96 (Q): C 175.538 175.538 176.001 -0.463 RESID 96 (Q): CA 55.379 55.379 55.904 -0.525 RESID 96 (Q): CB 28.915 28.915 29.808 -0.893 RESID 96 (Q): H 7.774 7.774 7.677 0.097 RESID 97 (G): N 104.173 104.173 106.463 -2.290 RESID 97 (G): C 175.168 175.168 173.629 1.539 RESID 97 (G): CA 45.491 45.491 44.580 0.911 RESID 97 (G): H 7.576 7.576 7.578 -0.002 RESID 98 (A): N 123.484 123.484 121.589 1.895 RESID 98 (A): HA 4.266 4.266 4.413 -0.147 RESID 98 (A): C 176.067 176.067 176.570 -0.503 RESID 98 (A): CA 53.008 53.008 52.181 0.827 RESID 98 (A): CB 18.556 18.556 20.056 -1.500 RESID 98 (A): H 8.358 8.358 7.614 0.744 RESID 99 (F): N 123.551 123.551 121.201 2.350 RESID 99 (F): HA 4.259 4.259 4.623 -0.364 RESID 99 (F): C 175.432 175.432 175.690 -0.258 RESID 99 (F): CA 60.274 60.274 60.176 0.098 RESID 99 (F): CB 40.375 40.375 40.915 -0.540 RESID 99 (F): H 9.477 9.477 8.413 1.064 RESID 100 (D): N 110.678 110.678 114.528 -3.850 RESID 100 (D): HA 4.547 4.547 5.035 -0.488 RESID 100 (D): C 173.053 173.053 173.804 -0.751 RESID 100 (D): CA 52.527 52.527 54.317 -1.790 RESID 100 (D): CB 44.789 44.789 43.719 1.070 RESID 100 (D): H 7.683 7.683 8.151 -0.468 RESID 101 (Y): N 122.174 122.174 121.880 0.294 RESID 101 (Y): HA 5.425 5.425 5.467 -0.042 RESID 101 (Y): C 172.550 172.550 174.591 -2.041 RESID 101 (Y): CA 55.865 55.865 56.133 -0.268 RESID 101 (Y): CB 41.760 41.760 39.720 2.040 RESID 101 (Y): H 9.874 9.874 8.668 1.206 RESID 102 (L): N 129.337 129.337 129.571 -0.234 RESID 102 (L): HA 4.677 4.677 4.656 0.021 RESID 102 (L): CA 50.418 50.418 50.703 -0.285 RESID 102 (L): CB 45.066 45.066 43.531 1.535 RESID 102 (L): H 8.974 8.974 8.338 0.636 RESID 103 (P): HA 4.552 4.552 4.393 0.159 RESID 103 (P): C 176.067 176.067 175.719 0.348 RESID 103 (P): CA 61.951 61.951 62.336 -0.385 RESID 103 (P): CB 31.829 31.829 32.489 -0.660 RESID 104 (K): N 118.403 118.403 121.928 -3.525 RESID 104 (K): HA 4.459 4.459 5.036 -0.577 RESID 104 (K): CA 53.204 53.204 53.643 -0.439 RESID 104 (K): CB 34.500 34.500 31.691 2.809 RESID 104 (K): H 8.013 8.013 8.169 -0.156 RESID 105 (P): HA 4.258 4.258 4.525 -0.267 RESID 105 (P): C 174.930 174.930 175.906 -0.976 RESID 105 (P): CA 62.213 62.213 63.197 -0.984 RESID 105 (P): CB 34.151 34.151 32.054 2.097 RESID 106 (F): N 116.796 116.796 118.640 -1.844 RESID 106 (F): HA 5.169 5.169 4.794 0.375 RESID 106 (F): C 175.194 175.194 174.688 0.506 RESID 106 (F): CA 53.244 53.244 55.970 -2.726 RESID 106 (F): CB 40.477 40.477 41.099 -0.622 RESID 106 (F): H 7.399 7.399 7.688 -0.289 RESID 107 (D): N 122.212 122.212 123.802 -1.590 RESID 107 (D): HA 4.823 4.823 4.775 0.048 RESID 107 (D): C 177.812 177.812 177.635 0.177 RESID 107 (D): CA 53.392 53.392 53.535 -0.143 RESID 107 (D): CB 42.455 42.455 41.685 0.770 RESID 107 (D): H 9.047 9.047 8.598 0.449 RESID 108 (I): N 127.963 127.963 122.722 5.241 RESID 108 (I): HA 3.949 3.949 3.957 -0.008 RESID 108 (I): C 176.226 176.226 176.793 -0.567 RESID 108 (I): CA 63.105 63.105 64.322 -1.217 RESID 108 (I): CB 37.665 37.665 37.518 0.147 RESID 108 (I): H 8.898 8.898 8.386 0.512 RESID 109 (D): N 119.804 119.804 120.686 -0.882 RESID 109 (D): HA 4.393 4.393 4.281 0.112 RESID 109 (D): C 179.848 179.848 178.353 1.495 RESID 109 (D): CA 57.483 57.483 57.812 -0.329 RESID 109 (D): CB 39.986 39.986 40.750 -0.764 RESID 109 (D): H 8.098 8.098 8.501 -0.403 RESID 110 (E): N 121.667 121.667 118.620 3.047 RESID 110 (E): HA 4.085 4.085 4.302 -0.217 RESID 110 (E): C 178.976 178.976 178.174 0.802 RESID 110 (E): CA 58.790 58.790 58.258 0.532 RESID 110 (E): CB 29.330 29.330 29.960 -0.631 RESID 110 (E): H 8.059 8.059 8.116 -0.057 RESID 111 (A): N 122.208 122.208 123.062 -0.854 RESID 111 (A): HA 3.758 3.758 4.181 -0.423 RESID 111 (A): C 178.605 178.605 179.390 -0.785 RESID 111 (A): CA 55.320 55.320 54.955 0.365 RESID 111 (A): CB 18.174 18.174 18.625 -0.451 RESID 111 (A): H 7.903 7.903 7.489 0.414 RESID 112 (V): N 116.429 116.429 118.602 -2.173 RESID 112 (V): HA 3.194 3.194 3.565 -0.371 RESID 112 (V): C 177.230 177.230 177.705 -0.475 RESID 112 (V): CA 67.154 67.154 67.040 0.114 RESID 112 (V): CB 31.538 31.538 31.566 -0.028 RESID 112 (V): H 8.032 8.032 8.641 -0.609 RESID 113 (A): N 120.198 120.198 119.594 0.604 RESID 113 (A): HA 4.159 4.159 4.167 -0.008 RESID 113 (A): C 180.589 180.589 178.905 1.684 RESID 113 (A): CA 54.902 54.902 54.067 0.835 RESID 113 (A): CB 17.980 17.980 18.930 -0.950 RESID 113 (A): H 7.723 7.723 7.929 -0.206 RESID 114 (L): N 120.742 120.742 120.024 0.718 RESID 114 (L): HA 4.102 4.102 4.216 -0.114 RESID 114 (L): C 178.605 178.605 178.219 0.386 RESID 114 (L): CA 58.181 58.181 57.210 0.971 RESID 114 (L): CB 42.032 42.032 42.153 -0.120 RESID 114 (L): H 7.928 7.928 7.380 0.548 RESID 115 (V): N 119.478 119.478 118.341 1.137 RESID 115 (V): HA 3.250 3.250 3.556 -0.306 RESID 115 (V): C 177.548 177.548 178.210 -0.662 RESID 115 (V): CA 67.168 67.168 66.481 0.687 RESID 115 (V): CB 30.760 30.760 31.034 -0.274 RESID 115 (V): H 7.846 7.846 8.341 -0.495 RESID 116 (E): N 117.570 117.570 117.428 0.142 RESID 116 (E): HA 3.809 3.809 4.162 -0.353 RESID 116 (E): C 179.557 179.557 178.838 0.719 RESID 116 (E): CA 59.974 59.974 58.285 1.689 RESID 116 (E): CB 29.084 29.084 29.154 -0.070 RESID 116 (E): H 8.462 8.462 7.929 0.533 RESID 117 (R): N 120.263 120.263 119.958 0.305 RESID 117 (R): HA 4.109 4.109 4.061 0.048 RESID 117 (R): C 178.500 178.500 178.313 0.187 RESID 117 (R): CA 59.411 59.411 59.487 -0.076 RESID 117 (R): CB 30.414 30.414 30.035 0.379 RESID 117 (R): H 8.090 8.090 7.599 0.491 RESID 118 (A): N 122.157 122.157 119.417 2.740 RESID 118 (A): HA 3.467 3.467 4.228 -0.761 RESID 118 (A): C 178.632 178.632 179.076 -0.444 RESID 118 (A): CA 54.739 54.739 54.074 0.665 RESID 118 (A): CB 18.280 18.280 18.690 -0.410 RESID 118 (A): H 8.005 8.005 7.252 0.753 RESID 119 (I): N 115.429 115.429 119.168 -3.739 RESID 119 (I): HA 3.706 3.706 3.786 -0.080 RESID 119 (I): C 177.442 177.442 178.766 -1.324 RESID 119 (I): CA 63.910 63.910 65.029 -1.119 RESID 119 (I): CB 37.939 37.939 37.687 0.252 RESID 119 (I): H 7.788 7.788 7.382 0.406 RESID 120 (S): N 114.902 114.902 115.228 -0.326 RESID 120 (S): HA 4.285 4.285 4.166 0.119 RESID 120 (S): C 175.142 175.142 176.633 -1.491 RESID 120 (S): CA 59.871 59.871 61.599 -1.728 RESID 120 (S): CB 63.522 63.522 62.666 0.856 RESID 120 (S): H 7.881 7.881 8.678 -0.797 RESID 121 (H): N 119.927 119.927 120.575 -0.648 RESID 121 (H): HA 4.439 4.439 4.209 0.230 RESID 121 (H): C 174.957 174.957 175.718 -0.761 RESID 121 (H): CA 57.362 57.362 58.429 -1.067 RESID 121 (H): CB 29.496 29.496 29.772 -0.276 RESID 121 (H): H 7.960 7.960 7.768 0.192 RESID 122 (Y): N 118.745 118.745 117.367 1.378 RESID 122 (Y): HA 4.455 4.455 4.774 -0.319 RESID 122 (Y): C 175.353 175.353 174.916 0.437 RESID 122 (Y): CA 58.528 58.528 56.743 1.785 RESID 122 (Y): CB 38.726 38.726 38.008 0.718 RESID 122 (Y): H 7.776 7.776 7.897 -0.121 RESID 123 (Q): N 121.424 121.424 121.787 -0.363 RESID 123 (Q): HA 4.294 4.294 4.200 0.094 RESID 123 (Q): C 174.560 174.560 175.375 -0.815 RESID 123 (Q): CA 55.658 55.658 57.062 -1.405 RESID 123 (Q): CB 29.877 29.877 29.516 0.361 RESID 123 (Q): H 7.904 7.904 8.101 -0.197 N HA C CA CB H RESID 3 (R): 0.185 -0.029 1.813 -0.407 -1.359 -0.037 RESID 4 (G): -2.584 ----- -1.031 0.197 ----- -0.294 RESID 5 (I): 1.717 0.769 0.811 -2.178 1.134 1.394 RESID 6 (V): 1.707 0.530 -0.295 -2.068 0.724 1.065 RESID 7 (W): 0.281 1.421 0.306 -1.684 2.335 -0.112 RESID 8 (V): -1.646 0.689 -0.366 -0.998 2.232 -0.058 RESID 9 (V): -1.735 0.745 -1.094 -2.607 2.202 0.911 RESID 10 (D): -0.404 -0.551 0.734 2.060 0.366 -0.082 RESID 11 (D): 3.444 -0.290 0.440 1.760 -1.394 0.755 RESID 12 (D): 3.679 -0.041 0.997 -1.122 -3.520 2.660 RESID 13 (S): 4.540 -0.584 -0.028 0.507 -0.861 0.317 RESID 14 (S): -0.873 -0.013 0.067 0.113 0.042 0.026 RESID 15 (I): 2.863 0.223 -0.548 -2.675 -0.395 -1.506 RESID 16 (R): -3.546 -0.382 -0.845 1.674 0.137 -0.084 RESID 17 (W): -5.464 0.149 0.362 -1.219 0.054 -0.570 RESID 18 (V): 0.286 0.970 1.323 -0.154 0.864 0.017 RESID 19 (L): -0.566 0.217 -1.001 0.184 0.201 0.885 RESID 20 (E): 0.434 0.107 -0.784 1.134 -0.369 -0.125 RESID 21 (R): -1.536 -0.083 1.925 0.079 0.127 -0.758 RESID 22 (A): 0.315 -0.092 0.828 0.086 0.513 0.299 RESID 23 (L): -1.905 0.076 -0.288 -0.310 -1.468 0.322 RESID 24 (A): 1.752 0.609 3.545 0.172 -0.526 0.195 RESID 25 (G): 1.009 ----- -0.960 1.188 ----- 0.111 RESID 26 (A): -0.545 0.279 ----- -1.127 -0.829 -0.692 RESID 27 (G): 0.812 ----- -0.440 0.550 ----- -0.382 RESID 28 (L): -1.132 0.265 -1.244 -0.794 0.239 0.107 RESID 29 (T): -0.542 0.204 -0.282 -1.091 0.523 0.431 RESID 30 (C): 0.885 1.473 -0.293 -1.971 1.217 0.486 RESID 31 (T): 2.742 -0.096 -0.198 0.584 -1.117 0.198 RESID 32 (T): 3.072 0.727 -0.238 -1.807 -0.296 0.722 RESID 33 (F): -1.251 -0.041 -1.306 -1.655 1.536 0.292 RESID 34 (E): 0.761 0.273 -0.288 -1.920 2.670 0.297 RESID 35 (N): -8.584 -0.066 -1.075 0.424 0.694 -0.790 RESID 36 (G): -5.607 ----- -0.729 0.340 ----- 0.570 RESID 37 (N): 1.691 0.060 1.871 0.581 -0.191 0.145 RESID 38 (E): -0.339 -0.090 0.270 -0.462 0.873 0.188 RESID 39 (V): -1.279 -0.003 -0.874 -0.580 -0.015 -0.457 RESID 40 (L): -3.423 -0.140 0.696 -0.070 0.559 0.031 RESID 41 (A): -0.662 0.277 1.537 -0.288 -0.089 -0.245 RESID 42 (A): 2.328 -0.102 0.433 0.441 1.226 0.156 RESID 43 (L): -1.628 0.616 -2.347 -2.264 0.700 -0.073 RESID 44 (A): -0.560 0.093 0.008 -0.282 -0.024 -0.821 RESID 45 (S): -3.266 0.235 -1.624 -1.950 1.286 0.239 RESID 46 (K): 3.759 -0.032 -1.529 -0.159 -0.450 -0.331 RESID 47 (T): -2.464 -0.220 ----- -0.177 1.073 -0.495 RESID 48 (P): ----- 0.088 -2.907 -0.937 -1.719 ----- RESID 49 (D): -4.316 -0.043 -0.482 0.329 0.417 0.431 RESID 50 (V): -5.591 0.169 -2.906 -0.193 2.517 -0.216 RESID 51 (L): 1.400 0.371 -2.203 -0.587 2.199 -0.238 RESID 52 (L): 3.709 0.216 -1.389 0.594 0.952 1.317 RESID 53 (S): -0.378 0.787 0.464 -1.358 0.649 1.108 RESID 54 (D): 6.856 0.478 0.262 1.114 0.216 -0.132 RESID 55 (I): -0.312 -0.372 2.387 5.842 2.277 -0.490 RESID 56 (R): -5.644 -0.059 -1.485 0.688 -3.146 1.173 RESID 57 (M): 12.135 -0.310 ----- 0.901 3.109 -0.217 RESID 58 (P): ----- -0.055 -0.034 -0.741 -0.324 ----- RESID 59 (G): 4.107 ----- -0.983 -0.210 ----- 0.101 RESID 60 (M): 7.143 -0.232 -0.250 -0.016 -0.140 -0.422 RESID 61 (D): 8.670 0.188 0.472 -0.155 0.115 0.672 RESID 62 (G): -2.615 ----- -0.081 -0.096 ----- 1.510 RESID 63 (L): 0.115 0.111 0.742 1.221 -1.631 0.122 RESID 64 (A): 3.223 -0.039 2.838 0.113 -0.663 0.461 RESID 65 (L): 1.748 -0.207 -1.319 1.304 -0.973 0.847 RESID 66 (L): 0.218 -0.166 -0.534 1.230 0.060 0.374 RESID 67 (K): -1.351 0.097 0.572 0.763 0.402 0.003 RESID 68 (Q): -1.522 -0.024 1.097 0.002 -0.739 0.109 RESID 69 (I): 5.154 -0.250 0.201 1.246 -0.203 1.537 RESID 70 (K): 0.511 -0.239 -0.289 -0.335 -0.905 0.504 RESID 71 (Q): -2.971 -0.159 -1.149 0.934 -0.287 -0.219 RESID 72 (R): -3.006 0.174 0.176 -1.029 2.198 -0.934 RESID 73 (H): 7.066 0.106 ----- -0.047 1.483 1.651 RESID 74 (P): ----- -0.111 1.119 1.495 0.245 ----- RESID 75 (M): -1.509 0.247 0.166 -2.124 -0.794 0.619 RESID 76 (L): 8.381 -0.178 ----- 1.446 1.873 0.102 RESID 77 (P): ----- -0.105 -0.391 0.199 -0.743 ----- RESID 78 (V): 4.875 0.371 0.966 -1.334 -1.478 0.080 RESID 79 (I): 4.274 -0.100 -0.513 0.093 -1.113 1.591 RESID 80 (I): 2.439 0.644 -1.793 -2.976 0.121 -0.224 RESID 81 (M): -1.066 0.734 -0.228 -2.005 0.976 0.436 RESID 82 (T): -7.190 0.614 0.278 -0.373 -1.509 -0.897 RESID 83 (A): 5.533 -0.173 0.583 1.804 -1.869 0.131 RESID 84 (H): 5.497 0.355 -0.411 -1.403 0.111 -0.147 RESID 85 (S): -0.361 0.285 0.434 0.260 -0.311 0.457 RESID 86 (D): -1.880 0.439 -0.931 -1.856 0.283 -0.594 RESID 87 (L): 1.679 -0.037 0.333 0.097 0.194 0.507 RESID 88 (D): -2.316 0.162 0.319 -0.975 -0.074 -0.278 RESID 89 (A): 1.246 0.203 -0.107 -0.030 0.454 0.340 RESID 90 (A): -0.583 -0.442 0.050 0.486 -0.394 -0.265 RESID 91 (V): -1.349 -0.181 0.722 1.131 0.343 0.238 RESID 92 (S): 0.027 0.183 -0.491 -0.453 0.030 0.356 RESID 93 (A): -0.429 -0.199 -0.431 0.470 -0.952 0.368 RESID 94 (Y): -0.731 0.111 1.518 1.361 0.213 0.692 RESID 95 (Q): 3.805 -0.048 -0.317 0.371 -0.052 0.665 RESID 96 (Q): -1.203 -0.044 -0.463 -0.525 -0.893 0.097 RESID 97 (G): -2.290 ----- 1.539 0.911 ----- -0.002 RESID 98 (A): 1.895 -0.147 -0.503 0.827 -1.500 0.744 RESID 99 (F): 2.350 -0.364 -0.258 0.098 -0.540 1.064 RESID 100 (D): -3.850 -0.488 -0.751 -1.790 1.070 -0.468 RESID 101 (Y): 0.294 -0.042 -2.041 -0.268 2.040 1.206 RESID 102 (L): -0.234 0.021 ----- -0.285 1.535 0.636 RESID 103 (P): ----- 0.159 0.348 -0.385 -0.660 ----- RESID 104 (K): -3.525 -0.577 ----- -0.439 2.809 -0.156 RESID 105 (P): ----- -0.267 -0.976 -0.984 2.097 ----- RESID 106 (F): -1.844 0.375 0.506 -2.726 -0.622 -0.289 RESID 107 (D): -1.590 0.048 0.177 -0.143 0.770 0.449 RESID 108 (I): 5.241 -0.008 -0.567 -1.217 0.147 0.512 RESID 109 (D): -0.882 0.112 1.495 -0.329 -0.764 -0.403 RESID 110 (E): 3.047 -0.217 0.802 0.532 -0.631 -0.057 RESID 111 (A): -0.854 -0.423 -0.785 0.365 -0.451 0.414 RESID 112 (V): -2.173 -0.371 -0.475 0.114 -0.028 -0.609 RESID 113 (A): 0.604 -0.008 1.684 0.835 -0.950 -0.206 RESID 114 (L): 0.718 -0.114 0.386 0.971 -0.120 0.548 RESID 115 (V): 1.137 -0.306 -0.662 0.687 -0.274 -0.495 RESID 116 (E): 0.142 -0.353 0.719 1.689 -0.070 0.533 RESID 117 (R): 0.305 0.048 0.187 -0.076 0.379 0.491 RESID 118 (A): 2.740 -0.761 -0.444 0.665 -0.410 0.753 RESID 119 (I): -3.739 -0.080 -1.324 -1.119 0.252 0.406 RESID 120 (S): -0.326 0.119 -1.491 -1.728 0.856 -0.797 RESID 121 (H): -0.648 0.230 -0.761 -1.067 -0.276 0.192 RESID 122 (Y): 1.378 -0.319 0.437 1.785 0.718 -0.121 RESID 123 (Q): -0.363 0.094 -0.815 -1.405 0.361 -0.197 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 115 Average Difference: -0.328 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 129 Average Difference: -0.082 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 115 Average Difference: 0.097 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 122 Average Difference: 0.152 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 115 Average Difference: -0.150 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 115 Average Difference: -0.195 +/- 0.628 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.636 -0.183 RESID 2 (Q): C 174.930 174.930 174.212 0.718 RESID 2 (Q): CA 55.627 55.627 55.812 -0.185 RESID 2 (Q): CB 29.312 29.312 29.335 -0.023 RESID 3 (R): N 121.349 121.349 123.010 -1.661 RESID 3 (R): HA 4.390 4.390 4.558 -0.168 RESID 3 (R): C 175.723 175.723 174.025 1.698 RESID 3 (R): CA 56.041 56.041 56.228 -0.187 RESID 3 (R): CB 31.395 31.395 31.667 -0.272 RESID 3 (R): H 8.451 8.451 8.424 0.027 RESID 4 (G): N 107.889 107.889 108.414 -0.525 RESID 4 (G): C 171.122 171.122 172.983 -1.861 RESID 4 (G): CA 45.333 45.333 44.407 0.926 RESID 4 (G): H 8.037 8.037 8.349 -0.312 RESID 5 (I): N 122.674 122.674 120.832 1.842 RESID 5 (I): HA 4.731 4.731 4.012 0.719 RESID 5 (I): C 175.459 175.459 175.091 0.368 RESID 5 (I): CA 60.614 60.614 62.362 -1.748 RESID 5 (I): CB 39.535 39.535 38.323 1.212 RESID 5 (I): H 9.605 9.605 8.369 1.236 RESID 6 (V): N 127.532 127.532 124.998 2.534 RESID 6 (V): HA 4.892 4.892 4.379 0.513 RESID 6 (V): C 174.110 174.110 174.473 -0.363 RESID 6 (V): CA 59.255 59.255 61.496 -2.241 RESID 6 (V): CB 34.530 34.530 32.783 1.747 RESID 6 (V): H 9.135 9.135 8.063 1.072 RESID 7 (W): N 127.409 127.409 128.252 -0.843 RESID 7 (W): HA 6.447 6.447 4.976 1.471 RESID 7 (W): C 175.089 175.089 174.707 0.382 RESID 7 (W): CA 52.797 52.797 54.740 -1.943 RESID 7 (W): CB 33.255 33.255 30.498 2.757 RESID 7 (W): H 8.544 8.544 8.181 0.363 RESID 8 (V): N 122.270 122.270 125.194 -2.924 RESID 8 (V): HA 5.135 5.135 4.447 0.688 RESID 8 (V): C 173.820 173.820 174.292 -0.472 RESID 8 (V): CA 60.457 60.457 60.956 -0.499 RESID 8 (V): CB 35.893 35.893 33.413 2.479 RESID 8 (V): H 8.643 8.643 8.354 0.289 RESID 9 (V): N 126.806 126.806 128.860 -2.054 RESID 9 (V): HA 5.192 5.192 4.479 0.713 RESID 9 (V): C 172.550 172.550 173.811 -1.261 RESID 9 (V): CA 58.384 58.384 60.241 -1.857 RESID 9 (V): CB 34.135 34.135 32.394 1.741 RESID 9 (V): H 9.113 9.113 7.927 1.186 RESID 10 (D): N 125.011 125.011 126.986 -1.975 RESID 10 (D): HA 4.554 4.554 4.857 -0.303 RESID 10 (D): C 174.877 174.877 174.106 0.771 RESID 10 (D): CA 55.066 55.066 53.422 1.644 RESID 10 (D): CB 44.131 44.131 44.573 -0.442 RESID 10 (D): H 7.881 7.881 8.257 -0.376 RESID 11 (D): N 124.048 124.048 122.497 1.551 RESID 11 (D): HA 4.613 4.613 4.814 -0.201 RESID 11 (D): C 175.089 175.089 174.575 0.514 RESID 11 (D): CA 55.346 55.346 53.969 1.377 RESID 11 (D): CB 39.583 39.583 41.069 -1.486 RESID 11 (D): H 9.166 9.166 8.546 0.620 RESID 12 (D): N 125.165 125.165 120.730 4.435 RESID 12 (D): HA 4.757 4.757 4.648 0.109 RESID 12 (D): C 176.993 176.993 176.640 0.353 RESID 12 (D): CA 53.112 53.112 54.073 -0.961 RESID 12 (D): CB 41.072 41.072 42.019 -0.947 RESID 12 (D): H 10.290 10.290 7.719 2.571 RESID 13 (S): N 123.818 123.818 119.990 3.828 RESID 13 (S): HA 3.719 3.719 4.142 -0.423 RESID 13 (S): C 176.146 176.146 175.825 0.321 RESID 13 (S): CA 61.341 61.341 61.376 -0.035 RESID 13 (S): CB 62.638 62.638 63.153 -0.515 RESID 13 (S): H 8.993 8.993 8.569 0.424 RESID 14 (S): N 118.714 118.714 117.274 1.440 RESID 14 (S): HA 4.322 4.322 4.361 -0.039 RESID 14 (S): C 176.411 176.411 176.841 -0.430 RESID 14 (S): CA 61.717 61.717 61.037 0.680 RESID 14 (S): CB 62.554 62.554 62.810 -0.256 RESID 14 (S): H 8.499 8.499 8.417 0.082 RESID 15 (I): N 122.822 122.822 119.815 3.007 RESID 15 (I): HA 3.972 3.972 4.148 -0.176 RESID 15 (I): C 177.786 177.786 177.354 0.432 RESID 15 (I): CA 60.784 60.784 60.852 -0.068 RESID 15 (I): CB 36.016 36.016 37.054 -1.038 RESID 15 (I): H 7.011 7.011 8.283 -1.272 RESID 16 (R): N 116.580 116.580 120.517 -3.937 RESID 16 (R): HA 3.711 3.711 4.213 -0.502 RESID 16 (R): C 177.336 177.336 178.465 -1.129 RESID 16 (R): CA 61.632 61.632 58.398 3.234 RESID 16 (R): CB 30.520 30.520 29.819 0.701 RESID 16 (R): H 7.370 7.370 7.404 -0.034 RESID 17 (W): N 116.893 116.893 122.619 -5.726 RESID 17 (W): HA 4.481 4.481 4.449 0.032 RESID 17 (W): C 178.394 178.394 178.054 0.340 RESID 17 (W): CA 60.482 60.482 61.424 -0.942 RESID 17 (W): CB 29.372 29.372 29.393 -0.021 RESID 17 (W): H 8.020 8.020 8.513 -0.493 RESID 18 (V): N 116.799 116.799 115.581 1.218 RESID 18 (V): HA 3.662 3.662 2.673 0.989 RESID 18 (V): C 179.161 179.161 177.474 1.687 RESID 18 (V): CA 65.858 65.858 65.189 0.669 RESID 18 (V): CB 31.792 31.792 30.984 0.808 RESID 18 (V): H 8.085 8.085 7.459 0.626 RESID 19 (L): N 119.595 119.595 119.827 -0.232 RESID 19 (L): HA 4.083 4.083 3.999 0.084 RESID 19 (L): C 177.759 177.759 178.677 -0.918 RESID 19 (L): CA 57.971 57.971 57.246 0.725 RESID 19 (L): CB 41.863 41.863 42.001 -0.138 RESID 19 (L): H 8.035 8.035 7.316 0.719 RESID 20 (E): N 120.318 120.318 120.889 -0.571 RESID 20 (E): HA 4.007 4.007 3.895 0.112 RESID 20 (E): C 178.500 178.500 178.860 -0.360 RESID 20 (E): CA 60.567 60.567 59.758 0.809 RESID 20 (E): CB 29.073 29.073 29.649 -0.576 RESID 20 (E): H 8.417 8.417 8.561 -0.144 RESID 21 (R): N 115.981 115.981 117.431 -1.450 RESID 21 (R): HA 3.898 3.898 3.957 -0.059 RESID 21 (R): C 179.769 179.769 177.818 1.951 RESID 21 (R): CA 58.491 58.491 58.321 0.170 RESID 21 (R): CB 29.966 29.966 28.944 1.022 RESID 21 (R): H 7.579 7.579 8.244 -0.665 RESID 22 (A): N 122.267 122.267 121.477 0.790 RESID 22 (A): HA 4.110 4.110 4.177 -0.067 RESID 22 (A): C 180.456 180.456 179.640 0.816 RESID 22 (A): CA 54.643 54.643 54.180 0.463 RESID 22 (A): CB 19.225 19.225 18.753 0.472 RESID 22 (A): H 7.933 7.933 7.503 0.430 RESID 23 (L): N 118.139 118.139 119.708 -1.569 RESID 23 (L): HA 4.005 4.005 3.899 0.106 RESID 23 (L): C 178.843 178.843 179.047 -0.204 RESID 23 (L): CA 57.765 57.765 58.016 -0.251 RESID 23 (L): CB 39.919 39.919 41.646 -1.727 RESID 23 (L): H 8.855 8.855 8.631 0.224 RESID 24 (A): N 122.164 122.164 120.540 1.624 RESID 24 (A): HA 4.665 4.665 4.026 0.639 RESID 24 (A): C 183.206 183.206 179.749 3.457 RESID 24 (A): CA 54.812 54.812 54.768 0.044 RESID 24 (A): CB 17.820 17.820 18.284 -0.464 RESID 24 (A): H 8.238 8.238 8.281 -0.043 RESID 25 (G): N 106.903 106.903 105.500 1.403 RESID 25 (G): C 174.375 174.375 175.322 -0.947 RESID 25 (G): CA 46.550 46.550 45.325 1.225 RESID 25 (G): H 7.907 7.907 7.733 0.174 RESID 26 (A): N 121.832 121.832 122.312 -0.480 RESID 26 (A): HA 4.505 4.505 4.232 0.273 RESID 26 (A): CA 51.585 51.585 52.533 -0.948 RESID 26 (A): CB 18.799 18.799 19.385 -0.586 RESID 26 (A): H 7.316 7.316 7.818 -0.502 RESID 27 (G): N 106.146 106.146 105.684 0.462 RESID 27 (G): C 174.057 174.057 174.545 -0.488 RESID 27 (G): CA 45.333 45.333 44.900 0.433 RESID 27 (G): H 7.868 7.868 8.159 -0.291 RESID 28 (L): N 120.273 120.273 121.382 -1.109 RESID 28 (L): HA 4.575 4.575 4.302 0.273 RESID 28 (L): C 175.988 175.988 177.336 -1.348 RESID 28 (L): CA 53.881 53.881 54.453 -0.572 RESID 28 (L): CB 42.540 42.540 42.097 0.443 RESID 28 (L): H 7.659 7.659 7.575 0.084 RESID 29 (T): N 118.173 118.173 118.302 -0.129 RESID 29 (T): HA 4.346 4.346 4.191 0.155 RESID 29 (T): C 173.344 173.344 173.706 -0.362 RESID 29 (T): CA 62.598 62.598 63.914 -1.316 RESID 29 (T): CB 69.423 69.423 69.378 0.045 RESID 29 (T): H 8.562 8.562 8.355 0.207 RESID 30 (C): N 128.450 128.450 126.931 1.519 RESID 30 (C): HA 6.012 6.012 4.654 1.358 RESID 30 (C): C 173.978 173.978 173.733 0.245 RESID 30 (C): CA 56.424 56.424 57.807 -1.383 RESID 30 (C): CB 29.615 29.615 28.795 0.820 RESID 30 (C): H 9.035 9.035 8.658 0.377 RESID 31 (T): N 126.377 126.377 124.420 1.957 RESID 31 (T): HA 4.442 4.442 4.572 -0.130 RESID 31 (T): C 172.683 172.683 172.845 -0.162 RESID 31 (T): CA 61.956 61.956 61.672 0.284 RESID 31 (T): CB 70.624 70.624 71.367 -0.743 RESID 31 (T): H 8.510 8.510 8.482 0.028 RESID 32 (T): N 115.988 115.988 114.212 1.776 RESID 32 (T): HA 5.454 5.454 4.957 0.497 RESID 32 (T): C 172.259 172.259 172.727 -0.468 RESID 32 (T): CA 59.101 59.101 61.125 -2.024 RESID 32 (T): CB 71.173 71.173 71.016 0.157 RESID 32 (T): H 8.301 8.301 7.833 0.468 RESID 33 (F): N 117.690 117.690 121.966 -4.276 RESID 33 (F): HA 4.723 4.723 4.766 -0.043 RESID 33 (F): C 174.507 174.507 176.390 -1.883 RESID 33 (F): CA 56.504 56.504 57.697 -1.193 RESID 33 (F): CB 43.589 43.589 41.061 2.528 RESID 33 (F): H 8.834 8.834 8.840 -0.006 RESID 34 (E): N 118.296 118.296 117.826 0.470 RESID 34 (E): HA 4.451 4.451 4.160 0.291 RESID 34 (E): C 174.957 174.957 175.089 -0.132 RESID 34 (E): CA 56.661 56.661 58.565 -1.904 RESID 34 (E): CB 31.792 31.792 28.945 2.847 RESID 34 (E): H 9.096 9.096 8.903 0.193 RESID 35 (N): N 108.486 108.486 116.296 -7.810 RESID 35 (N): HA 4.960 4.960 4.956 0.004 RESID 35 (N): C 175.353 175.353 176.508 -1.155 RESID 35 (N): CA 52.364 52.364 51.818 0.546 RESID 35 (N): CB 40.932 40.932 40.197 0.735 RESID 35 (N): H 7.286 7.286 8.098 -0.812 RESID 36 (G): N 105.329 105.329 110.774 -5.445 RESID 36 (G): C 174.586 174.586 175.770 -1.184 RESID 36 (G): CA 47.533 47.533 47.433 0.100 RESID 36 (G): H 9.369 9.369 9.115 0.254 RESID 37 (N): N 120.396 120.396 118.872 1.524 RESID 37 (N): HA 4.362 4.362 4.377 -0.015 RESID 37 (N): C 178.791 178.791 177.681 1.110 RESID 37 (N): CA 56.843 56.843 56.255 0.588 RESID 37 (N): CB 37.716 37.716 38.337 -0.621 RESID 37 (N): H 8.440 8.440 8.514 -0.074 RESID 38 (E): N 119.334 119.334 119.310 0.024 RESID 38 (E): HA 4.058 4.058 4.128 -0.070 RESID 38 (E): C 179.372 179.372 178.816 0.556 RESID 38 (E): CA 58.790 58.790 59.047 -0.257 RESID 38 (E): CB 30.692 30.692 30.047 0.645 RESID 38 (E): H 8.063 8.063 7.885 0.178 RESID 39 (V): N 119.047 119.047 119.953 -0.906 RESID 39 (V): HA 2.599 2.599 2.236 0.363 RESID 39 (V): C 176.807 176.807 177.883 -1.076 RESID 39 (V): CA 65.222 65.222 65.716 -0.494 RESID 39 (V): CB 31.078 31.078 30.748 0.330 RESID 39 (V): H 6.844 6.844 7.155 -0.311 RESID 40 (L): N 118.385 118.385 119.154 -0.769 RESID 40 (L): HA 3.929 3.929 3.847 0.082 RESID 40 (L): C 179.584 179.584 178.732 0.852 RESID 40 (L): CA 57.943 57.943 58.251 -0.307 RESID 40 (L): CB 40.932 40.932 40.456 0.476 RESID 40 (L): H 7.715 7.715 7.707 0.008 RESID 41 (A): N 120.091 120.091 121.400 -1.309 RESID 41 (A): HA 4.158 4.158 3.980 0.178 RESID 41 (A): C 180.562 180.562 178.716 1.846 RESID 41 (A): CA 54.717 54.717 55.086 -0.369 RESID 41 (A): CB 17.853 17.853 17.939 -0.086 RESID 41 (A): H 7.671 7.671 7.755 -0.084 RESID 42 (A): N 122.650 122.650 119.439 3.211 RESID 42 (A): HA 4.221 4.221 4.393 -0.172 RESID 42 (A): C 180.166 180.166 179.570 0.596 RESID 42 (A): CA 54.974 54.974 53.848 1.126 RESID 42 (A): CB 19.488 19.488 18.588 0.900 RESID 42 (A): H 7.573 7.573 7.247 0.326 RESID 43 (L): N 119.321 119.321 120.499 -1.178 RESID 43 (L): HA 5.260 5.260 4.396 0.864 RESID 43 (L): C 177.389 177.389 178.573 -1.184 RESID 43 (L): CA 55.446 55.446 57.843 -2.397 RESID 43 (L): CB 42.879 42.879 42.118 0.761 RESID 43 (L): H 8.289 8.289 8.219 0.070 RESID 44 (A): N 118.995 118.995 118.148 0.847 RESID 44 (A): HA 4.232 4.232 4.158 0.074 RESID 44 (A): C 178.738 178.738 179.020 -0.282 RESID 44 (A): CA 54.353 54.353 54.395 -0.042 RESID 44 (A): CB 18.674 18.674 18.812 -0.138 RESID 44 (A): H 7.307 7.307 7.743 -0.436 RESID 45 (S): N 108.530 108.530 112.774 -4.244 RESID 45 (S): HA 4.761 4.761 4.414 0.347 RESID 45 (S): C 173.344 173.344 174.912 -1.568 RESID 45 (S): CA 58.682 58.682 59.437 -0.755 RESID 45 (S): CB 65.446 65.446 63.790 1.656 RESID 45 (S): H 7.772 7.772 7.931 -0.159 RESID 46 (K): N 122.965 122.965 118.690 4.275 RESID 46 (K): HA 4.608 4.608 4.501 0.107 RESID 46 (K): C 172.815 172.815 174.280 -1.465 RESID 46 (K): CA 55.601 55.601 55.891 -0.290 RESID 46 (K): CB 36.399 36.399 35.948 0.451 RESID 46 (K): H 8.096 8.096 8.402 -0.306 RESID 47 (T): N 111.524 111.524 114.985 -3.461 RESID 47 (T): HA 4.307 4.307 4.373 -0.066 RESID 47 (T): CA 57.896 57.896 58.519 -0.623 RESID 47 (T): CB 70.570 70.570 69.032 1.538 RESID 47 (T): H 7.708 7.708 8.211 -0.503 RESID 48 (P): HA 3.944 3.944 4.014 -0.070 RESID 48 (P): C 173.079 173.079 175.862 -2.783 RESID 48 (P): CA 60.922 60.922 62.243 -1.321 RESID 48 (P): CB 30.353 30.353 32.092 -1.739 RESID 49 (D): N 115.001 115.001 117.442 -2.441 RESID 49 (D): HA 4.460 4.460 4.691 -0.231 RESID 49 (D): C 175.591 175.591 174.995 0.596 RESID 49 (D): CA 56.504 56.504 54.646 1.858 RESID 49 (D): CB 42.625 42.625 42.409 0.216 RESID 49 (D): H 8.535 8.535 8.313 0.222 RESID 50 (V): N 111.832 111.832 114.998 -3.166 RESID 50 (V): HA 4.316 4.316 4.179 0.137 RESID 50 (V): C 171.572 171.572 173.123 -1.551 RESID 50 (V): CA 60.398 60.398 61.171 -0.773 RESID 50 (V): CB 34.650 34.650 33.859 0.791 RESID 50 (V): H 7.194 7.194 7.402 -0.208 RESID 51 (L): N 127.785 127.785 126.380 1.405 RESID 51 (L): HA 5.376 5.376 5.483 -0.107 RESID 51 (L): C 173.264 173.264 174.510 -1.246 RESID 51 (L): CA 53.137 53.137 53.576 -0.439 RESID 51 (L): CB 46.680 46.680 46.369 0.311 RESID 51 (L): H 8.049 8.049 8.406 -0.357 RESID 52 (L): N 128.943 128.943 124.804 4.139 RESID 52 (L): HA 5.312 5.312 5.254 0.058 RESID 52 (L): C 174.692 174.692 176.673 -1.981 RESID 52 (L): CA 54.313 54.313 53.702 0.611 RESID 52 (L): CB 43.961 43.961 41.941 2.020 RESID 52 (L): H 9.278 9.278 8.061 1.217 RESID 53 (S): N 116.717 116.717 119.192 -2.475 RESID 53 (S): HA 5.395 5.395 4.386 1.009 RESID 53 (S): C 173.608 173.608 172.863 0.745 RESID 53 (S): CA 56.226 56.226 59.921 -3.695 RESID 53 (S): CB 65.753 65.753 64.445 1.308 RESID 53 (S): H 9.256 9.256 7.792 1.464 RESID 54 (D): N 127.909 127.909 120.478 7.431 RESID 54 (D): HA 5.622 5.622 5.373 0.249 RESID 54 (D): C 175.723 175.723 175.449 0.274 RESID 54 (D): CA 53.268 53.268 52.298 0.970 RESID 54 (D): CB 44.386 44.386 43.164 1.222 RESID 54 (D): H 8.219 8.219 8.524 -0.305 RESID 55 (I): N 117.015 117.015 119.038 -2.023 RESID 55 (I): HA 4.116 4.116 4.507 -0.391 RESID 55 (I): C 176.913 176.913 174.859 2.054 RESID 55 (I): CA 65.290 65.290 59.739 5.551 RESID 55 (I): CB 38.487 38.487 37.142 1.345 RESID 55 (I): H 7.812 7.812 8.121 -0.309 RESID 56 (R): N 117.365 117.365 121.926 -4.561 RESID 56 (R): HA 4.379 4.379 4.408 -0.029 RESID 56 (R): C 172.788 172.788 173.756 -0.968 RESID 56 (R): CA 57.034 57.034 56.038 0.996 RESID 56 (R): CB 27.600 27.600 29.823 -2.223 RESID 56 (R): H 8.991 8.991 7.951 1.040 RESID 57 (M): N 129.539 129.539 117.809 11.730 RESID 57 (M): HA 4.767 4.767 5.041 -0.274 RESID 57 (M): CA 53.641 53.641 52.887 0.754 RESID 57 (M): CB 36.484 36.484 33.629 2.855 RESID 57 (M): H 7.501 7.501 7.723 -0.222 RESID 58 (P): HA 4.379 4.379 4.397 -0.018 RESID 58 (P): C 177.495 177.495 177.969 -0.474 RESID 58 (P): CA 63.104 63.104 63.858 -0.754 RESID 58 (P): CB 31.922 31.922 32.160 -0.238 RESID 59 (G): N 112.312 112.312 107.956 4.356 RESID 59 (G): C 173.793 173.793 174.695 -0.902 RESID 59 (G): CA 46.430 46.430 46.725 -0.295 RESID 59 (G): H 8.656 8.656 8.419 0.237 RESID 60 (M): N 124.343 124.343 117.956 6.387 RESID 60 (M): HA 4.344 4.344 4.584 -0.240 RESID 60 (M): C 174.190 174.190 174.807 -0.617 RESID 60 (M): CA 55.871 55.871 55.651 0.220 RESID 60 (M): CB 34.955 34.955 34.209 0.746 RESID 60 (M): H 7.778 7.778 8.252 -0.474 RESID 61 (D): N 124.993 124.993 115.817 9.176 RESID 61 (D): HA 4.870 4.870 4.718 0.152 RESID 61 (D): C 176.966 176.966 174.991 1.975 RESID 61 (D): CA 53.490 53.490 53.529 -0.039 RESID 61 (D): CB 42.347 42.347 41.660 0.687 RESID 61 (D): H 8.378 8.378 7.648 0.730 RESID 62 (G): N 105.163 105.163 105.788 -0.625 RESID 62 (G): C 175.935 175.935 175.667 0.268 RESID 62 (G): CA 46.755 46.755 45.110 1.645 RESID 62 (G): H 10.153 10.153 8.609 1.544 RESID 63 (L): N 120.509 120.509 121.424 -0.915 RESID 63 (L): HA 4.293 4.293 3.987 0.306 RESID 63 (L): C 179.293 179.293 178.217 1.076 RESID 63 (L): CA 57.148 57.148 57.666 -0.519 RESID 63 (L): CB 40.053 40.053 41.501 -1.448 RESID 63 (L): H 8.119 8.119 8.130 -0.011 RESID 64 (A): N 126.234 126.234 120.393 5.841 RESID 64 (A): HA 4.112 4.112 4.045 0.067 RESID 64 (A): C 181.223 181.223 178.557 2.666 RESID 64 (A): CA 54.802 54.802 54.497 0.305 RESID 64 (A): CB 18.133 18.133 18.069 0.064 RESID 64 (A): H 8.303 8.303 8.216 0.087 RESID 65 (L): N 120.067 120.067 118.226 1.841 RESID 65 (L): HA 4.044 4.044 4.203 -0.159 RESID 65 (L): C 177.548 177.548 178.327 -0.779 RESID 65 (L): CA 58.197 58.197 57.145 1.052 RESID 65 (L): CB 41.727 41.727 42.501 -0.774 RESID 65 (L): H 8.398 8.398 7.154 1.244 RESID 66 (L): N 120.890 120.890 119.885 1.005 RESID 66 (L): HA 3.848 3.848 4.030 -0.182 RESID 66 (L): C 177.230 177.230 178.729 -1.499 RESID 66 (L): CA 58.736 58.736 57.696 1.040 RESID 66 (L): CB 41.803 41.803 41.800 0.003 RESID 66 (L): H 8.203 8.203 8.026 0.177 RESID 67 (K): N 116.919 116.919 117.597 -0.678 RESID 67 (K): HA 4.004 4.004 4.030 -0.026 RESID 67 (K): C 179.452 179.452 179.236 0.216 RESID 67 (K): CA 59.733 59.733 58.456 1.277 RESID 67 (K): CB 32.415 32.415 31.748 0.667 RESID 67 (K): H 7.667 7.667 8.288 -0.621 RESID 68 (Q): N 116.851 116.851 119.198 -2.347 RESID 68 (Q): HA 4.046 4.046 4.130 -0.084 RESID 68 (Q): C 179.319 179.319 178.182 1.137 RESID 68 (Q): CA 58.820 58.820 58.849 -0.029 RESID 68 (Q): CB 28.660 28.660 29.351 -0.691 RESID 68 (Q): H 7.677 7.677 7.500 0.177 RESID 69 (I): N 120.670 120.670 116.301 4.369 RESID 69 (I): HA 3.564 3.564 3.786 -0.222 RESID 69 (I): C 177.786 177.786 178.362 -0.576 RESID 69 (I): CA 65.381 65.381 64.246 1.135 RESID 69 (I): CB 37.186 37.186 37.333 -0.147 RESID 69 (I): H 8.918 8.918 7.505 1.413 RESID 70 (K): N 118.002 118.002 119.329 -1.327 RESID 70 (K): HA 3.936 3.936 4.062 -0.126 RESID 70 (K): C 177.944 177.944 178.136 -0.192 RESID 70 (K): CA 57.351 57.351 58.532 -1.181 RESID 70 (K): CB 31.440 31.440 31.928 -0.488 RESID 70 (K): H 8.592 8.592 7.639 0.953 RESID 71 (Q): N 114.891 114.891 115.330 -0.439 RESID 71 (Q): HA 4.063 4.063 4.215 -0.152 RESID 71 (Q): C 177.019 177.019 177.673 -0.654 RESID 71 (Q): CA 58.007 58.007 56.952 1.055 RESID 71 (Q): CB 29.168 29.168 29.496 -0.328 RESID 71 (Q): H 7.266 7.266 7.662 -0.396 RESID 72 (R): N 116.364 116.364 118.382 -2.018 RESID 72 (R): HA 4.130 4.130 4.078 0.052 RESID 72 (R): C 175.803 175.803 176.278 -0.475 RESID 72 (R): CA 57.174 57.174 57.283 -0.109 RESID 72 (R): CB 32.638 32.638 31.335 1.302 RESID 72 (R): H 7.254 7.254 8.013 -0.759 RESID 73 (H): N 116.981 116.981 113.201 3.780 RESID 73 (H): HA 4.994 4.994 5.035 -0.041 RESID 73 (H): CA 53.252 53.252 53.393 -0.141 RESID 73 (H): CB 31.026 31.026 30.036 0.990 RESID 73 (H): H 8.828 8.828 7.511 1.317 RESID 74 (P): HA 4.435 4.435 4.393 0.042 RESID 74 (P): C 178.156 178.156 177.129 1.027 RESID 74 (P): CA 65.284 65.284 64.127 1.157 RESID 74 (P): CB 32.130 32.130 31.864 0.266 RESID 75 (M): N 114.676 114.676 116.810 -2.134 RESID 75 (M): HA 4.587 4.587 4.334 0.253 RESID 75 (M): C 176.067 176.067 175.930 0.137 RESID 75 (M): CA 54.304 54.304 56.010 -1.706 RESID 75 (M): CB 31.623 31.623 32.605 -0.982 RESID 75 (M): H 8.648 8.648 7.858 0.790 RESID 76 (L): N 125.720 125.720 117.385 8.335 RESID 76 (L): HA 4.293 4.293 4.602 -0.309 RESID 76 (L): CA 53.472 53.472 52.073 1.399 RESID 76 (L): CB 43.540 43.540 41.625 1.915 RESID 76 (L): H 7.342 7.342 7.325 0.017 RESID 77 (P): HA 4.440 4.440 4.528 -0.088 RESID 77 (P): C 175.062 175.062 175.785 -0.723 RESID 77 (P): CA 62.841 62.841 62.751 0.090 RESID 77 (P): CB 31.903 31.903 32.516 -0.613 RESID 78 (V): N 123.116 123.116 119.202 3.914 RESID 78 (V): HA 5.093 5.093 4.300 0.793 RESID 78 (V): C 175.776 175.776 174.433 1.343 RESID 78 (V): CA 60.083 60.083 61.558 -1.475 RESID 78 (V): CB 34.245 34.245 35.908 -1.663 RESID 78 (V): H 8.369 8.369 8.341 0.028 RESID 79 (I): N 129.166 129.166 122.150 7.016 RESID 79 (I): HA 4.499 4.499 4.584 -0.085 RESID 79 (I): C 174.295 174.295 175.050 -0.755 RESID 79 (I): CA 60.030 60.030 59.870 0.160 RESID 79 (I): CB 40.222 40.222 41.533 -1.311 RESID 79 (I): H 9.436 9.436 8.112 1.324 RESID 80 (I): N 128.234 128.234 125.489 2.745 RESID 80 (I): HA 5.253 5.253 4.766 0.487 RESID 80 (I): C 173.449 173.449 174.335 -0.886 RESID 80 (I): CA 56.265 56.265 59.830 -3.565 RESID 80 (I): CB 38.176 38.176 38.590 -0.414 RESID 80 (I): H 7.920 7.920 8.156 -0.236 RESID 81 (M): N 124.079 124.079 127.235 -3.156 RESID 81 (M): HA 5.489 5.489 4.830 0.659 RESID 81 (M): C 173.820 173.820 173.839 -0.019 RESID 81 (M): CA 52.889 52.889 55.311 -2.422 RESID 81 (M): CB 36.663 36.663 35.046 1.617 RESID 81 (M): H 9.028 9.028 8.268 0.760 RESID 82 (T): N 108.434 108.434 119.057 -10.623 RESID 82 (T): HA 5.134 5.134 4.624 0.510 RESID 82 (T): C 172.550 172.550 172.224 0.326 RESID 82 (T): CA 60.642 60.642 61.112 -0.470 RESID 82 (T): CB 68.843 68.843 70.815 -1.972 RESID 82 (T): H 7.098 7.098 8.184 -1.086 RESID 83 (A): N 128.991 128.991 123.498 5.493 RESID 83 (A): HA 4.678 4.678 4.856 -0.178 RESID 83 (A): C 177.812 177.812 176.987 0.825 RESID 83 (A): CA 52.457 52.457 50.265 2.192 RESID 83 (A): CB 19.396 19.396 21.047 -1.651 RESID 83 (A): H 8.590 8.590 8.321 0.269 RESID 84 (H): N 121.904 121.904 115.511 6.393 RESID 84 (H): HA 4.576 4.576 4.247 0.329 RESID 84 (H): C 175.512 175.512 176.185 -0.673 RESID 84 (H): CA 56.674 56.674 58.209 -1.534 RESID 84 (H): CB 29.589 29.589 29.550 0.039 RESID 84 (H): H 8.865 8.865 8.912 -0.047 RESID 85 (S): N 114.679 114.679 114.759 -0.080 RESID 85 (S): HA 4.303 4.303 4.046 0.257 RESID 85 (S): C 174.560 174.560 174.069 0.491 RESID 85 (S): CA 58.970 58.970 58.894 0.076 RESID 85 (S): CB 62.829 62.829 62.993 -0.164 RESID 85 (S): H 8.016 8.016 7.404 0.612 RESID 86 (D): N 122.325 122.325 122.929 -0.604 RESID 86 (D): HA 4.761 4.761 4.309 0.452 RESID 86 (D): C 176.094 176.094 177.167 -1.073 RESID 86 (D): CA 53.627 53.627 55.933 -2.306 RESID 86 (D): CB 40.942 40.942 40.175 0.767 RESID 86 (D): H 8.054 8.054 8.658 -0.604 RESID 87 (L): N 122.041 122.041 120.074 1.967 RESID 87 (L): HA 4.069 4.069 3.990 0.079 RESID 87 (L): C 177.892 177.892 177.598 0.294 RESID 87 (L): CA 57.182 57.182 57.250 -0.068 RESID 87 (L): CB 42.015 42.015 41.924 0.091 RESID 87 (L): H 8.005 8.005 7.450 0.555 RESID 88 (D): N 118.050 118.050 120.143 -2.093 RESID 88 (D): HA 4.370 4.370 4.238 0.132 RESID 88 (D): C 178.103 178.103 177.361 0.742 RESID 88 (D): CA 56.342 56.342 57.210 -0.868 RESID 88 (D): CB 40.280 40.280 40.401 -0.121 RESID 88 (D): H 8.243 8.243 8.515 -0.272 RESID 89 (A): N 122.780 122.780 121.094 1.686 RESID 89 (A): HA 4.038 4.038 3.906 0.132 RESID 89 (A): C 178.526 178.526 178.913 -0.387 RESID 89 (A): CA 54.655 54.655 54.549 0.106 RESID 89 (A): CB 18.809 18.809 18.494 0.315 RESID 89 (A): H 7.890 7.890 7.613 0.277 RESID 90 (A): N 120.040 120.040 121.308 -1.268 RESID 90 (A): HA 3.254 3.254 3.737 -0.483 RESID 90 (A): C 178.976 178.976 179.056 -0.080 RESID 90 (A): CA 55.050 55.050 54.916 0.134 RESID 90 (A): CB 17.725 17.725 18.150 -0.425 RESID 90 (A): H 7.513 7.513 7.899 -0.386 RESID 91 (V): N 116.635 116.635 118.289 -1.654 RESID 91 (V): HA 3.637 3.637 3.787 -0.150 RESID 91 (V): C 178.632 178.632 178.330 0.302 RESID 91 (V): CA 65.971 65.971 65.496 0.475 RESID 91 (V): CB 31.623 31.623 30.725 0.898 RESID 91 (V): H 7.877 7.877 7.569 0.308 RESID 92 (S): N 115.439 115.439 115.046 0.393 RESID 92 (S): HA 4.215 4.215 4.106 0.109 RESID 92 (S): C 175.961 175.961 176.459 -0.498 RESID 92 (S): CA 61.401 61.401 61.424 -0.023 RESID 92 (S): CB 62.966 62.966 62.844 0.121 RESID 92 (S): H 7.912 7.912 7.694 0.218 RESID 93 (A): N 122.647 122.647 124.048 -1.401 RESID 93 (A): HA 3.786 3.786 3.976 -0.190 RESID 93 (A): C 179.293 179.293 179.802 -0.509 RESID 93 (A): CA 55.172 55.172 54.922 0.250 RESID 93 (A): CB 17.161 17.161 17.992 -0.831 RESID 93 (A): H 8.199 8.199 7.973 0.226 RESID 94 (Y): N 117.796 117.796 118.545 -0.749 RESID 94 (Y): HA 4.283 4.283 4.162 0.121 RESID 94 (Y): C 179.954 179.954 178.551 1.403 RESID 94 (Y): CA 61.216 61.216 61.616 -0.400 RESID 94 (Y): CB 37.716 37.716 37.963 -0.247 RESID 94 (Y): H 8.065 8.065 7.640 0.425 RESID 95 (Q): N 120.057 120.057 116.837 3.220 RESID 95 (Q): HA 4.005 4.005 4.064 -0.059 RESID 95 (Q): C 177.680 177.680 178.138 -0.458 RESID 95 (Q): CA 58.471 58.471 58.391 0.080 RESID 95 (Q): CB 28.334 28.334 28.589 -0.255 RESID 95 (Q): H 8.513 8.513 7.605 0.908 RESID 96 (Q): N 115.323 115.323 117.003 -1.680 RESID 96 (Q): HA 4.321 4.321 4.327 -0.006 RESID 96 (Q): C 175.538 175.538 176.788 -1.250 RESID 96 (Q): CA 55.379 55.379 56.389 -1.010 RESID 96 (Q): CB 28.915 28.915 30.201 -1.286 RESID 96 (Q): H 7.774 7.774 7.910 -0.136 RESID 97 (G): N 104.173 104.173 106.366 -2.193 RESID 97 (G): C 175.168 175.168 173.294 1.874 RESID 97 (G): CA 45.491 45.491 44.700 0.791 RESID 97 (G): H 7.576 7.576 7.731 -0.155 RESID 98 (A): N 123.484 123.484 121.298 2.186 RESID 98 (A): HA 4.266 4.266 4.443 -0.177 RESID 98 (A): C 176.067 176.067 176.337 -0.270 RESID 98 (A): CA 53.008 53.008 51.754 1.254 RESID 98 (A): CB 18.556 18.556 19.787 -1.231 RESID 98 (A): H 8.358 8.358 7.549 0.809 RESID 99 (F): N 123.551 123.551 119.944 3.607 RESID 99 (F): HA 4.259 4.259 4.668 -0.409 RESID 99 (F): C 175.432 175.432 175.486 -0.054 RESID 99 (F): CA 60.274 60.274 59.436 0.838 RESID 99 (F): CB 40.375 40.375 41.307 -0.932 RESID 99 (F): H 9.477 9.477 8.265 1.212 RESID 100 (D): N 110.678 110.678 115.167 -4.489 RESID 100 (D): HA 4.547 4.547 4.750 -0.203 RESID 100 (D): C 173.053 173.053 173.643 -0.590 RESID 100 (D): CA 52.527 52.527 54.123 -1.596 RESID 100 (D): CB 44.789 44.789 42.890 1.899 RESID 100 (D): H 7.683 7.683 7.946 -0.263 RESID 101 (Y): N 122.174 122.174 121.543 0.631 RESID 101 (Y): HA 5.425 5.425 5.171 0.254 RESID 101 (Y): C 172.550 172.550 174.280 -1.730 RESID 101 (Y): CA 55.865 55.865 56.082 -0.217 RESID 101 (Y): CB 41.760 41.760 39.477 2.283 RESID 101 (Y): H 9.874 9.874 8.696 1.178 RESID 102 (L): N 129.337 129.337 129.876 -0.539 RESID 102 (L): HA 4.677 4.677 4.647 0.030 RESID 102 (L): CA 50.418 50.418 50.671 -0.253 RESID 102 (L): CB 45.066 45.066 43.583 1.483 RESID 102 (L): H 8.974 8.974 8.225 0.749 RESID 103 (P): HA 4.552 4.552 4.492 0.060 RESID 103 (P): C 176.067 176.067 175.400 0.667 RESID 103 (P): CA 61.951 61.951 62.199 -0.248 RESID 103 (P): CB 31.829 31.829 32.106 -0.277 RESID 104 (K): N 118.403 118.403 120.764 -2.361 RESID 104 (K): HA 4.459 4.459 4.941 -0.482 RESID 104 (K): CA 53.204 53.204 53.555 -0.351 RESID 104 (K): CB 34.500 34.500 32.236 2.264 RESID 104 (K): H 8.013 8.013 8.255 -0.242 RESID 105 (P): HA 4.258 4.258 4.560 -0.302 RESID 105 (P): C 174.930 174.930 176.090 -1.160 RESID 105 (P): CA 62.213 62.213 63.078 -0.864 RESID 105 (P): CB 34.151 34.151 31.822 2.329 RESID 106 (F): N 116.796 116.796 121.236 -4.440 RESID 106 (F): HA 5.169 5.169 4.773 0.396 RESID 106 (F): C 175.194 175.194 174.891 0.303 RESID 106 (F): CA 53.244 53.244 55.546 -2.302 RESID 106 (F): CB 40.477 40.477 40.889 -0.412 RESID 106 (F): H 7.399 7.399 7.603 -0.204 RESID 107 (D): N 122.212 122.212 122.264 -0.052 RESID 107 (D): HA 4.823 4.823 4.790 0.033 RESID 107 (D): C 177.812 177.812 177.851 -0.039 RESID 107 (D): CA 53.392 53.392 53.117 0.275 RESID 107 (D): CB 42.455 42.455 41.545 0.910 RESID 107 (D): H 9.047 9.047 8.576 0.471 RESID 108 (I): N 127.963 127.963 124.162 3.801 RESID 108 (I): HA 3.949 3.949 3.993 -0.044 RESID 108 (I): C 176.226 176.226 176.899 -0.673 RESID 108 (I): CA 63.105 63.105 64.270 -1.165 RESID 108 (I): CB 37.665 37.665 37.329 0.336 RESID 108 (I): H 8.898 8.898 8.420 0.478 RESID 109 (D): N 119.804 119.804 121.112 -1.308 RESID 109 (D): HA 4.393 4.393 4.343 0.050 RESID 109 (D): C 179.848 179.848 178.806 1.042 RESID 109 (D): CA 57.483 57.483 57.894 -0.410 RESID 109 (D): CB 39.986 39.986 40.421 -0.435 RESID 109 (D): H 8.098 8.098 8.533 -0.435 RESID 110 (E): N 121.667 121.667 118.994 2.673 RESID 110 (E): HA 4.085 4.085 4.335 -0.250 RESID 110 (E): C 178.976 178.976 178.299 0.677 RESID 110 (E): CA 58.790 58.790 58.335 0.455 RESID 110 (E): CB 29.330 29.330 29.822 -0.492 RESID 110 (E): H 8.059 8.059 8.181 -0.122 RESID 111 (A): N 122.208 122.208 123.224 -1.016 RESID 111 (A): HA 3.758 3.758 4.197 -0.439 RESID 111 (A): C 178.605 178.605 179.376 -0.771 RESID 111 (A): CA 55.320 55.320 55.205 0.115 RESID 111 (A): CB 18.174 18.174 18.537 -0.363 RESID 111 (A): H 7.903 7.903 7.652 0.251 RESID 112 (V): N 116.429 116.429 118.118 -1.689 RESID 112 (V): HA 3.194 3.194 3.636 -0.442 RESID 112 (V): C 177.230 177.230 177.979 -0.749 RESID 112 (V): CA 67.154 67.154 67.215 -0.061 RESID 112 (V): CB 31.538 31.538 31.217 0.321 RESID 112 (V): H 8.032 8.032 8.595 -0.563 RESID 113 (A): N 120.198 120.198 119.666 0.532 RESID 113 (A): HA 4.159 4.159 4.238 -0.079 RESID 113 (A): C 180.589 180.589 179.160 1.429 RESID 113 (A): CA 54.902 54.902 53.934 0.968 RESID 113 (A): CB 17.980 17.980 18.796 -0.816 RESID 113 (A): H 7.723 7.723 7.804 -0.081 RESID 114 (L): N 120.742 120.742 120.271 0.471 RESID 114 (L): HA 4.102 4.102 4.209 -0.107 RESID 114 (L): C 178.605 178.605 178.278 0.327 RESID 114 (L): CA 58.181 58.181 57.333 0.848 RESID 114 (L): CB 42.032 42.032 42.115 -0.083 RESID 114 (L): H 7.928 7.928 7.418 0.510 RESID 115 (V): N 119.478 119.478 118.232 1.246 RESID 115 (V): HA 3.250 3.250 3.445 -0.195 RESID 115 (V): C 177.548 177.548 177.643 -0.095 RESID 115 (V): CA 67.168 67.168 67.315 -0.147 RESID 115 (V): CB 30.760 30.760 31.736 -0.976 RESID 115 (V): H 7.846 7.846 8.391 -0.545 RESID 116 (E): N 117.570 117.570 117.086 0.484 RESID 116 (E): HA 3.809 3.809 4.114 -0.305 RESID 116 (E): C 179.557 179.557 178.124 1.433 RESID 116 (E): CA 59.974 59.974 58.232 1.742 RESID 116 (E): CB 29.084 29.084 28.885 0.199 RESID 116 (E): H 8.462 8.462 7.849 0.613 RESID 117 (R): N 120.263 120.263 120.405 -0.142 RESID 117 (R): HA 4.109 4.109 4.028 0.081 RESID 117 (R): C 178.500 178.500 178.490 0.010 RESID 117 (R): CA 59.411 59.411 59.548 -0.137 RESID 117 (R): CB 30.414 30.414 30.206 0.208 RESID 117 (R): H 8.090 8.090 7.710 0.380 RESID 118 (A): N 122.157 122.157 119.859 2.298 RESID 118 (A): HA 3.467 3.467 4.178 -0.711 RESID 118 (A): C 178.632 178.632 178.988 -0.356 RESID 118 (A): CA 54.739 54.739 54.191 0.548 RESID 118 (A): CB 18.280 18.280 18.287 -0.007 RESID 118 (A): H 8.005 8.005 7.209 0.796 RESID 119 (I): N 115.429 115.429 119.022 -3.593 RESID 119 (I): HA 3.706 3.706 3.752 -0.046 RESID 119 (I): C 177.442 177.442 178.170 -0.728 RESID 119 (I): CA 63.910 63.910 64.855 -0.945 RESID 119 (I): CB 37.939 37.939 37.544 0.395 RESID 119 (I): H 7.788 7.788 7.411 0.377 RESID 120 (S): N 114.902 114.902 113.889 1.013 RESID 120 (S): HA 4.285 4.285 4.253 0.032 RESID 120 (S): C 175.142 175.142 175.761 -0.619 RESID 120 (S): CA 59.871 59.871 60.830 -0.959 RESID 120 (S): CB 63.522 63.522 63.057 0.465 RESID 120 (S): H 7.881 7.881 8.422 -0.541 RESID 121 (H): N 119.927 119.927 119.838 0.089 RESID 121 (H): HA 4.439 4.439 4.243 0.196 RESID 121 (H): C 174.957 174.957 176.300 -1.343 RESID 121 (H): CA 57.362 57.362 58.783 -1.421 RESID 121 (H): CB 29.496 29.496 29.683 -0.187 RESID 121 (H): H 7.960 7.960 7.428 0.532 RESID 122 (Y): N 118.745 118.745 116.030 2.715 RESID 122 (Y): HA 4.455 4.455 4.623 -0.168 RESID 122 (Y): C 175.353 175.353 176.688 -1.335 RESID 122 (Y): CA 58.528 58.528 59.059 -0.532 RESID 122 (Y): CB 38.726 38.726 38.969 -0.243 RESID 122 (Y): H 7.776 7.776 7.461 0.315 RESID 123 (Q): N 121.424 121.424 119.159 2.265 RESID 123 (Q): HA 4.294 4.294 4.397 -0.103 RESID 123 (Q): C 174.560 174.560 176.044 -1.484 RESID 123 (Q): CA 55.658 55.658 55.731 -0.073 RESID 123 (Q): CB 29.877 29.877 30.306 -0.429 RESID 123 (Q): H 7.904 7.904 8.094 -0.190 N HA C CA CB H RESID 3 (R): -1.661 -0.168 1.698 -0.187 -0.272 0.027 RESID 4 (G): -0.525 ----- -1.861 0.926 ----- -0.312 RESID 5 (I): 1.842 0.719 0.368 -1.748 1.212 1.236 RESID 6 (V): 2.534 0.513 -0.363 -2.241 1.747 1.072 RESID 7 (W): -0.843 1.471 0.382 -1.943 2.757 0.363 RESID 8 (V): -2.924 0.688 -0.472 -0.499 2.479 0.289 RESID 9 (V): -2.054 0.713 -1.261 -1.857 1.741 1.186 RESID 10 (D): -1.975 -0.303 0.771 1.644 -0.442 -0.376 RESID 11 (D): 1.551 -0.201 0.514 1.377 -1.486 0.620 RESID 12 (D): 4.435 0.109 0.353 -0.961 -0.947 2.571 RESID 13 (S): 3.828 -0.423 0.321 -0.035 -0.515 0.424 RESID 14 (S): 1.440 -0.039 -0.430 0.680 -0.256 0.082 RESID 15 (I): 3.007 -0.176 0.432 -0.068 -1.038 -1.272 RESID 16 (R): -3.937 -0.502 -1.129 3.234 0.701 -0.034 RESID 17 (W): -5.726 0.032 0.340 -0.942 -0.021 -0.493 RESID 18 (V): 1.218 0.989 1.687 0.669 0.808 0.626 RESID 19 (L): -0.232 0.084 -0.918 0.725 -0.138 0.719 RESID 20 (E): -0.571 0.112 -0.360 0.809 -0.576 -0.144 RESID 21 (R): -1.450 -0.059 1.951 0.170 1.022 -0.665 RESID 22 (A): 0.790 -0.067 0.816 0.463 0.472 0.430 RESID 23 (L): -1.569 0.106 -0.204 -0.251 -1.727 0.224 RESID 24 (A): 1.624 0.639 3.457 0.044 -0.464 -0.043 RESID 25 (G): 1.403 ----- -0.947 1.225 ----- 0.174 RESID 26 (A): -0.480 0.273 ----- -0.948 -0.586 -0.502 RESID 27 (G): 0.462 ----- -0.488 0.433 ----- -0.291 RESID 28 (L): -1.109 0.273 -1.348 -0.572 0.443 0.084 RESID 29 (T): -0.129 0.155 -0.362 -1.316 0.045 0.207 RESID 30 (C): 1.519 1.358 0.245 -1.383 0.820 0.377 RESID 31 (T): 1.957 -0.130 -0.162 0.284 -0.743 0.028 RESID 32 (T): 1.776 0.497 -0.468 -2.024 0.157 0.468 RESID 33 (F): -4.276 -0.043 -1.883 -1.193 2.528 -0.006 RESID 34 (E): 0.470 0.291 -0.132 -1.904 2.847 0.193 RESID 35 (N): -7.810 0.004 -1.155 0.546 0.735 -0.812 RESID 36 (G): -5.445 ----- -1.184 0.100 ----- 0.254 RESID 37 (N): 1.524 -0.015 1.110 0.588 -0.621 -0.074 RESID 38 (E): 0.024 -0.070 0.556 -0.257 0.645 0.178 RESID 39 (V): -0.906 0.363 -1.076 -0.494 0.330 -0.311 RESID 40 (L): -0.769 0.082 0.852 -0.307 0.476 0.008 RESID 41 (A): -1.309 0.178 1.846 -0.369 -0.086 -0.084 RESID 42 (A): 3.211 -0.172 0.596 1.126 0.900 0.326 RESID 43 (L): -1.178 0.864 -1.184 -2.397 0.761 0.070 RESID 44 (A): 0.847 0.074 -0.282 -0.042 -0.138 -0.436 RESID 45 (S): -4.244 0.347 -1.568 -0.755 1.656 -0.159 RESID 46 (K): 4.275 0.107 -1.465 -0.290 0.451 -0.306 RESID 47 (T): -3.461 -0.066 ----- -0.623 1.538 -0.503 RESID 48 (P): ----- -0.070 -2.783 -1.321 -1.739 ----- RESID 49 (D): -2.441 -0.231 0.596 1.858 0.216 0.222 RESID 50 (V): -3.166 0.137 -1.551 -0.773 0.791 -0.208 RESID 51 (L): 1.405 -0.107 -1.246 -0.439 0.311 -0.357 RESID 52 (L): 4.139 0.058 -1.981 0.611 2.020 1.217 RESID 53 (S): -2.475 1.009 0.745 -3.695 1.308 1.464 RESID 54 (D): 7.431 0.249 0.274 0.970 1.222 -0.305 RESID 55 (I): -2.023 -0.391 2.054 5.551 1.345 -0.309 RESID 56 (R): -4.561 -0.029 -0.968 0.996 -2.223 1.040 RESID 57 (M): 11.730 -0.274 ----- 0.754 2.855 -0.222 RESID 58 (P): ----- -0.018 -0.474 -0.754 -0.238 ----- RESID 59 (G): 4.356 ----- -0.902 -0.295 ----- 0.237 RESID 60 (M): 6.387 -0.240 -0.617 0.220 0.746 -0.474 RESID 61 (D): 9.176 0.152 1.975 -0.039 0.687 0.730 RESID 62 (G): -0.625 ----- 0.268 1.645 ----- 1.544 RESID 63 (L): -0.915 0.306 1.076 -0.519 -1.448 -0.011 RESID 64 (A): 5.841 0.067 2.666 0.305 0.064 0.087 RESID 65 (L): 1.841 -0.159 -0.779 1.052 -0.774 1.244 RESID 66 (L): 1.005 -0.182 -1.499 1.040 0.003 0.177 RESID 67 (K): -0.678 -0.026 0.216 1.277 0.667 -0.621 RESID 68 (Q): -2.347 -0.084 1.137 -0.029 -0.691 0.177 RESID 69 (I): 4.369 -0.222 -0.576 1.135 -0.147 1.413 RESID 70 (K): -1.327 -0.126 -0.192 -1.181 -0.488 0.953 RESID 71 (Q): -0.439 -0.152 -0.654 1.055 -0.328 -0.396 RESID 72 (R): -2.018 0.052 -0.475 -0.109 1.302 -0.759 RESID 73 (H): 3.780 -0.041 ----- -0.141 0.990 1.317 RESID 74 (P): ----- 0.042 1.027 1.157 0.266 ----- RESID 75 (M): -2.134 0.253 0.137 -1.706 -0.982 0.790 RESID 76 (L): 8.335 -0.309 ----- 1.399 1.915 0.017 RESID 77 (P): ----- -0.088 -0.723 0.090 -0.613 ----- RESID 78 (V): 3.914 0.793 1.343 -1.475 -1.663 0.028 RESID 79 (I): 7.016 -0.085 -0.755 0.160 -1.311 1.324 RESID 80 (I): 2.745 0.487 -0.886 -3.565 -0.414 -0.236 RESID 81 (M): -3.156 0.659 -0.019 -2.422 1.617 0.760 RESID 82 (T): -10.623 0.510 0.326 -0.470 -1.972 -1.086 RESID 83 (A): 5.493 -0.178 0.825 2.192 -1.651 0.269 RESID 84 (H): 6.393 0.329 -0.673 -1.534 0.039 -0.047 RESID 85 (S): -0.080 0.257 0.491 0.076 -0.164 0.612 RESID 86 (D): -0.604 0.452 -1.073 -2.306 0.767 -0.604 RESID 87 (L): 1.967 0.079 0.294 -0.068 0.091 0.555 RESID 88 (D): -2.093 0.132 0.742 -0.868 -0.121 -0.272 RESID 89 (A): 1.686 0.132 -0.387 0.106 0.315 0.277 RESID 90 (A): -1.268 -0.483 -0.080 0.134 -0.425 -0.386 RESID 91 (V): -1.654 -0.150 0.302 0.475 0.898 0.308 RESID 92 (S): 0.393 0.109 -0.498 -0.023 0.121 0.218 RESID 93 (A): -1.401 -0.190 -0.509 0.250 -0.831 0.226 RESID 94 (Y): -0.749 0.121 1.403 -0.400 -0.247 0.425 RESID 95 (Q): 3.220 -0.059 -0.458 0.080 -0.255 0.908 RESID 96 (Q): -1.680 -0.006 -1.250 -1.010 -1.286 -0.136 RESID 97 (G): -2.193 ----- 1.874 0.791 ----- -0.155 RESID 98 (A): 2.186 -0.177 -0.270 1.254 -1.231 0.809 RESID 99 (F): 3.607 -0.409 -0.054 0.838 -0.932 1.212 RESID 100 (D): -4.489 -0.203 -0.590 -1.596 1.899 -0.263 RESID 101 (Y): 0.631 0.254 -1.730 -0.217 2.283 1.178 RESID 102 (L): -0.539 0.030 ----- -0.253 1.483 0.749 RESID 103 (P): ----- 0.060 0.667 -0.248 -0.277 ----- RESID 104 (K): -2.361 -0.482 ----- -0.351 2.264 -0.242 RESID 105 (P): ----- -0.302 -1.160 -0.864 2.329 ----- RESID 106 (F): -4.440 0.396 0.303 -2.302 -0.412 -0.204 RESID 107 (D): -0.052 0.033 -0.039 0.275 0.910 0.471 RESID 108 (I): 3.801 -0.044 -0.673 -1.165 0.336 0.478 RESID 109 (D): -1.308 0.050 1.042 -0.410 -0.435 -0.435 RESID 110 (E): 2.673 -0.250 0.677 0.455 -0.492 -0.122 RESID 111 (A): -1.016 -0.439 -0.771 0.115 -0.363 0.251 RESID 112 (V): -1.689 -0.442 -0.749 -0.061 0.321 -0.563 RESID 113 (A): 0.532 -0.079 1.429 0.968 -0.816 -0.081 RESID 114 (L): 0.471 -0.107 0.327 0.848 -0.083 0.510 RESID 115 (V): 1.246 -0.195 -0.095 -0.147 -0.976 -0.545 RESID 116 (E): 0.484 -0.305 1.433 1.742 0.199 0.613 RESID 117 (R): -0.142 0.081 0.010 -0.137 0.208 0.380 RESID 118 (A): 2.298 -0.711 -0.356 0.548 -0.007 0.796 RESID 119 (I): -3.593 -0.046 -0.728 -0.945 0.395 0.377 RESID 120 (S): 1.013 0.032 -0.619 -0.959 0.465 -0.541 RESID 121 (H): 0.089 0.196 -1.343 -1.421 -0.187 0.532 RESID 122 (Y): 2.715 -0.168 -1.335 -0.532 -0.243 0.315 RESID 123 (Q): 2.265 -0.103 -1.484 -0.073 -0.429 -0.190 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 115 Average Difference: -0.361 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 129 Average Difference: -0.075 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 115 Average Difference: 0.087 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 122 Average Difference: 0.124 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 115 Average Difference: -0.208 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 115 Average Difference: -0.199 +/- 0.617 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.453 4.453 4.443 0.010 RESID 2 (Q): C 174.930 174.930 173.925 1.005 RESID 2 (Q): CA 55.627 55.627 56.535 -0.908 RESID 2 (Q): CB 29.312 29.312 29.912 -0.600 RESID 3 (R): N 121.349 121.349 121.852 -0.503 RESID 3 (R): HA 4.390 4.390 4.573 -0.183 RESID 3 (R): C 175.723 175.723 173.669 2.054 RESID 3 (R): CA 56.041 56.041 56.050 -0.009 RESID 3 (R): CB 31.395 31.395 32.099 -0.704 RESID 3 (R): H 8.451 8.451 8.037 0.414 RESID 4 (G): N 107.889 107.889 108.389 -0.500 RESID 4 (G): C 171.122 171.122 172.806 -1.684 RESID 4 (G): CA 45.333 45.333 44.294 1.039 RESID 4 (G): H 8.037 8.037 8.379 -0.342 RESID 5 (I): N 122.674 122.674 121.288 1.386 RESID 5 (I): HA 4.731 4.731 3.963 0.768 RESID 5 (I): C 175.459 175.459 174.689 0.770 RESID 5 (I): CA 60.614 60.614 62.049 -1.435 RESID 5 (I): CB 39.535 39.535 37.658 1.877 RESID 5 (I): H 9.605 9.605 8.333 1.272 RESID 6 (V): N 127.532 127.532 127.337 0.195 RESID 6 (V): HA 4.892 4.892 4.551 0.341 RESID 6 (V): C 174.110 174.110 175.081 -0.971 RESID 6 (V): CA 59.255 59.255 61.303 -2.048 RESID 6 (V): CB 34.530 34.530 32.306 2.224 RESID 6 (V): H 9.135 9.135 7.989 1.146 RESID 7 (W): N 127.409 127.409 128.829 -1.420 RESID 7 (W): HA 6.447 6.447 5.409 1.038 RESID 7 (W): C 175.089 175.089 175.444 -0.355 RESID 7 (W): CA 52.797 52.797 54.224 -1.427 RESID 7 (W): CB 33.255 33.255 30.850 2.405 RESID 7 (W): H 8.544 8.544 8.099 0.445 RESID 8 (V): N 122.270 122.270 125.260 -2.990 RESID 8 (V): HA 5.135 5.135 4.884 0.251 RESID 8 (V): C 173.820 173.820 174.440 -0.620 RESID 8 (V): CA 60.457 60.457 60.895 -0.438 RESID 8 (V): CB 35.893 35.893 33.301 2.592 RESID 8 (V): H 8.643 8.643 8.839 -0.196 RESID 9 (V): N 126.806 126.806 129.369 -2.563 RESID 9 (V): HA 5.192 5.192 4.542 0.650 RESID 9 (V): C 172.550 172.550 173.699 -1.149 RESID 9 (V): CA 58.384 58.384 59.929 -1.546 RESID 9 (V): CB 34.135 34.135 32.949 1.186 RESID 9 (V): H 9.113 9.113 8.607 0.506 RESID 10 (D): N 125.011 125.011 127.101 -2.090 RESID 10 (D): HA 4.554 4.554 4.831 -0.277 RESID 10 (D): C 174.877 174.877 174.459 0.418 RESID 10 (D): CA 55.066 55.066 53.147 1.919 RESID 10 (D): CB 44.131 44.131 43.167 0.964 RESID 10 (D): H 7.881 7.881 8.260 -0.379 RESID 11 (D): N 124.048 124.048 119.940 4.108 RESID 11 (D): HA 4.613 4.613 4.767 -0.154 RESID 11 (D): C 175.089 175.089 174.675 0.414 RESID 11 (D): CA 55.346 55.346 53.427 1.919 RESID 11 (D): CB 39.583 39.583 40.429 -0.846 RESID 11 (D): H 9.166 9.166 8.538 0.628 RESID 12 (D): N 125.165 125.165 119.921 5.244 RESID 12 (D): HA 4.757 4.757 4.800 -0.043 RESID 12 (D): C 176.993 176.993 175.977 1.016 RESID 12 (D): CA 53.112 53.112 53.759 -0.647 RESID 12 (D): CB 41.072 41.072 42.912 -1.840 RESID 12 (D): H 10.290 10.290 7.724 2.566 RESID 13 (S): N 123.818 123.818 117.361 6.457 RESID 13 (S): HA 3.719 3.719 4.216 -0.497 RESID 13 (S): C 176.146 176.146 176.076 0.070 RESID 13 (S): CA 61.341 61.341 61.321 0.020 RESID 13 (S): CB 62.638 62.638 63.394 -0.756 RESID 13 (S): H 8.993 8.993 8.711 0.282 RESID 14 (S): N 118.714 118.714 118.721 -0.007 RESID 14 (S): HA 4.322 4.322 4.411 -0.089 RESID 14 (S): C 176.411 176.411 176.264 0.147 RESID 14 (S): CA 61.717 61.717 61.004 0.713 RESID 14 (S): CB 62.554 62.554 62.716 -0.162 RESID 14 (S): H 8.499 8.499 8.214 0.285 RESID 15 (I): N 122.822 122.822 120.643 2.179 RESID 15 (I): HA 3.972 3.972 3.683 0.289 RESID 15 (I): C 177.786 177.786 178.107 -0.321 RESID 15 (I): CA 60.784 60.784 63.463 -2.679 RESID 15 (I): CB 36.016 36.016 36.510 -0.494 RESID 15 (I): H 7.011 7.011 8.184 -1.173 RESID 16 (R): N 116.580 116.580 118.992 -2.412 RESID 16 (R): HA 3.711 3.711 4.142 -0.431 RESID 16 (R): C 177.336 177.336 178.554 -1.218 RESID 16 (R): CA 61.632 61.632 59.568 2.064 RESID 16 (R): CB 30.520 30.520 30.396 0.124 RESID 16 (R): H 7.370 7.370 7.598 -0.228 RESID 17 (W): N 116.893 116.893 122.643 -5.750 RESID 17 (W): HA 4.481 4.481 4.398 0.083 RESID 17 (W): C 178.394 178.394 178.252 0.142 RESID 17 (W): CA 60.482 60.482 61.175 -0.693 RESID 17 (W): CB 29.372 29.372 29.461 -0.089 RESID 17 (W): H 8.020 8.020 8.232 -0.212 RESID 18 (V): N 116.799 116.799 116.505 0.294 RESID 18 (V): HA 3.662 3.662 2.634 1.028 RESID 18 (V): C 179.161 179.161 177.783 1.378 RESID 18 (V): CA 65.858 65.858 65.356 0.503 RESID 18 (V): CB 31.792 31.792 30.947 0.845 RESID 18 (V): H 8.085 8.085 8.316 -0.231 RESID 19 (L): N 119.595 119.595 120.455 -0.860 RESID 19 (L): HA 4.083 4.083 3.858 0.225 RESID 19 (L): C 177.759 177.759 178.672 -0.913 RESID 19 (L): CA 57.971 57.971 57.762 0.209 RESID 19 (L): CB 41.863 41.863 41.495 0.367 RESID 19 (L): H 8.035 8.035 7.364 0.671 RESID 20 (E): N 120.318 120.318 119.331 0.987 RESID 20 (E): HA 4.007 4.007 3.801 0.206 RESID 20 (E): C 178.500 178.500 179.061 -0.561 RESID 20 (E): CA 60.567 60.567 59.810 0.757 RESID 20 (E): CB 29.073 29.073 29.430 -0.357 RESID 20 (E): H 8.417 8.417 7.668 0.749 RESID 21 (R): N 115.981 115.981 118.063 -2.082 RESID 21 (R): HA 3.898 3.898 3.902 -0.004 RESID 21 (R): C 179.769 179.769 177.958 1.811 RESID 21 (R): CA 58.491 58.491 58.737 -0.246 RESID 21 (R): CB 29.966 29.966 29.875 0.091 RESID 21 (R): H 7.579 7.579 7.584 -0.005 RESID 22 (A): N 122.267 122.267 121.456 0.811 RESID 22 (A): HA 4.110 4.110 4.204 -0.094 RESID 22 (A): C 180.456 180.456 179.498 0.958 RESID 22 (A): CA 54.643 54.643 54.381 0.262 RESID 22 (A): CB 19.225 19.225 18.661 0.564 RESID 22 (A): H 7.933 7.933 7.597 0.336 RESID 23 (L): N 118.139 118.139 119.869 -1.730 RESID 23 (L): HA 4.005 4.005 3.847 0.158 RESID 23 (L): C 178.843 178.843 179.433 -0.590 RESID 23 (L): CA 57.765 57.765 57.901 -0.136 RESID 23 (L): CB 39.919 39.919 41.342 -1.423 RESID 23 (L): H 8.855 8.855 8.410 0.445 RESID 24 (A): N 122.164 122.164 120.248 1.916 RESID 24 (A): HA 4.665 4.665 4.054 0.611 RESID 24 (A): C 183.206 183.206 179.418 3.788 RESID 24 (A): CA 54.812 54.812 54.429 0.383 RESID 24 (A): CB 17.820 17.820 18.465 -0.645 RESID 24 (A): H 8.238 8.238 8.034 0.204 RESID 25 (G): N 106.903 106.903 105.677 1.226 RESID 25 (G): C 174.375 174.375 175.058 -0.683 RESID 25 (G): CA 46.550 46.550 45.509 1.041 RESID 25 (G): H 7.907 7.907 7.283 0.624 RESID 26 (A): N 121.832 121.832 122.809 -0.977 RESID 26 (A): HA 4.505 4.505 4.655 -0.150 RESID 26 (A): CA 51.585 51.585 51.203 0.382 RESID 26 (A): CB 18.799 18.799 19.032 -0.233 RESID 26 (A): H 7.316 7.316 7.830 -0.514 RESID 27 (G): N 106.146 106.146 106.543 -0.397 RESID 27 (G): C 174.057 174.057 174.079 -0.022 RESID 27 (G): CA 45.333 45.333 45.188 0.145 RESID 27 (G): H 7.868 7.868 7.883 -0.015 RESID 28 (L): N 120.273 120.273 120.680 -0.407 RESID 28 (L): HA 4.575 4.575 4.187 0.388 RESID 28 (L): C 175.988 175.988 177.229 -1.241 RESID 28 (L): CA 53.881 53.881 54.483 -0.602 RESID 28 (L): CB 42.540 42.540 41.956 0.584 RESID 28 (L): H 7.659 7.659 7.565 0.094 RESID 29 (T): N 118.173 118.173 119.339 -1.166 RESID 29 (T): HA 4.346 4.346 4.187 0.159 RESID 29 (T): C 173.344 173.344 173.790 -0.446 RESID 29 (T): CA 62.598 62.598 64.152 -1.554 RESID 29 (T): CB 69.423 69.423 69.354 0.069 RESID 29 (T): H 8.562 8.562 8.248 0.314 RESID 30 (C): N 128.450 128.450 128.203 0.247 RESID 30 (C): HA 6.012 6.012 4.842 1.170 RESID 30 (C): C 173.978 173.978 173.929 0.049 RESID 30 (C): CA 56.424 56.424 57.393 -0.969 RESID 30 (C): CB 29.615 29.615 28.220 1.395 RESID 30 (C): H 9.035 9.035 8.669 0.366 RESID 31 (T): N 126.377 126.377 125.633 0.744 RESID 31 (T): HA 4.442 4.442 4.584 -0.142 RESID 31 (T): C 172.683 172.683 172.761 -0.078 RESID 31 (T): CA 61.956 61.956 61.877 0.079 RESID 31 (T): CB 70.624 70.624 71.509 -0.885 RESID 31 (T): H 8.510 8.510 8.548 -0.038 RESID 32 (T): N 115.988 115.988 114.383 1.605 RESID 32 (T): HA 5.454 5.454 4.681 0.773 RESID 32 (T): C 172.259 172.259 171.790 0.469 RESID 32 (T): CA 59.101 59.101 59.940 -0.839 RESID 32 (T): CB 71.173 71.173 71.237 -0.064 RESID 32 (T): H 8.301 8.301 8.005 0.296 RESID 33 (F): N 117.690 117.690 118.907 -1.217 RESID 33 (F): HA 4.723 4.723 4.643 0.080 RESID 33 (F): C 174.507 174.507 174.877 -0.370 RESID 33 (F): CA 56.504 56.504 58.166 -1.662 RESID 33 (F): CB 43.589 43.589 40.163 3.426 RESID 33 (F): H 8.834 8.834 8.306 0.528 RESID 34 (E): N 118.296 118.296 116.053 2.243 RESID 34 (E): HA 4.451 4.451 4.505 -0.054 RESID 34 (E): C 174.957 174.957 173.982 0.975 RESID 34 (E): CA 56.661 56.661 56.591 0.070 RESID 34 (E): CB 31.792 31.792 31.682 0.110 RESID 34 (E): H 9.096 9.096 8.474 0.622 RESID 35 (N): N 108.486 108.486 113.522 -5.036 RESID 35 (N): HA 4.960 4.960 5.065 -0.105 RESID 35 (N): C 175.353 175.353 176.546 -1.193 RESID 35 (N): CA 52.364 52.364 51.641 0.723 RESID 35 (N): CB 40.932 40.932 40.303 0.629 RESID 35 (N): H 7.286 7.286 7.743 -0.457 RESID 36 (G): N 105.329 105.329 107.200 -1.871 RESID 36 (G): C 174.586 174.586 175.624 -1.038 RESID 36 (G): CA 47.533 47.533 47.105 0.428 RESID 36 (G): H 9.369 9.369 8.691 0.678 RESID 37 (N): N 120.396 120.396 118.706 1.690 RESID 37 (N): HA 4.362 4.362 4.253 0.109 RESID 37 (N): C 178.791 178.791 177.325 1.466 RESID 37 (N): CA 56.843 56.843 56.563 0.280 RESID 37 (N): CB 37.716 37.716 38.341 -0.625 RESID 37 (N): H 8.440 8.440 8.269 0.171 RESID 38 (E): N 119.334 119.334 119.084 0.250 RESID 38 (E): HA 4.058 4.058 3.829 0.229 RESID 38 (E): C 179.372 179.372 178.745 0.627 RESID 38 (E): CA 58.790 58.790 59.247 -0.457 RESID 38 (E): CB 30.692 30.692 29.633 1.059 RESID 38 (E): H 8.063 8.063 7.808 0.255 RESID 39 (V): N 119.047 119.047 119.965 -0.918 RESID 39 (V): HA 2.599 2.599 2.706 -0.107 RESID 39 (V): C 176.807 176.807 177.920 -1.113 RESID 39 (V): CA 65.222 65.222 65.417 -0.195 RESID 39 (V): CB 31.078 31.078 31.324 -0.246 RESID 39 (V): H 6.844 6.844 7.166 -0.322 RESID 40 (L): N 118.385 118.385 120.835 -2.450 RESID 40 (L): HA 3.929 3.929 3.890 0.039 RESID 40 (L): C 179.584 179.584 178.072 1.512 RESID 40 (L): CA 57.943 57.943 57.941 0.002 RESID 40 (L): CB 40.932 40.932 40.278 0.654 RESID 40 (L): H 7.715 7.715 7.919 -0.204 RESID 41 (A): N 120.091 120.091 120.138 -0.047 RESID 41 (A): HA 4.158 4.158 3.914 0.244 RESID 41 (A): C 180.562 180.562 179.269 1.293 RESID 41 (A): CA 54.717 54.717 54.955 -0.238 RESID 41 (A): CB 17.853 17.853 17.880 -0.027 RESID 41 (A): H 7.671 7.671 7.700 -0.029 RESID 42 (A): N 122.650 122.650 120.543 2.107 RESID 42 (A): HA 4.221 4.221 4.221 0.000 RESID 42 (A): C 180.166 180.166 179.625 0.541 RESID 42 (A): CA 54.974 54.974 54.091 0.883 RESID 42 (A): CB 19.488 19.488 18.141 1.347 RESID 42 (A): H 7.573 7.573 7.023 0.550 RESID 43 (L): N 119.321 119.321 119.974 -0.653 RESID 43 (L): HA 5.260 5.260 4.683 0.577 RESID 43 (L): C 177.389 177.389 179.034 -1.645 RESID 43 (L): CA 55.446 55.446 57.763 -2.317 RESID 43 (L): CB 42.879 42.879 42.283 0.596 RESID 43 (L): H 8.289 8.289 8.308 -0.019 RESID 44 (A): N 118.995 118.995 118.679 0.316 RESID 44 (A): HA 4.232 4.232 4.084 0.148 RESID 44 (A): C 178.738 178.738 178.320 0.418 RESID 44 (A): CA 54.353 54.353 54.233 0.120 RESID 44 (A): CB 18.674 18.674 19.000 -0.326 RESID 44 (A): H 7.307 7.307 7.958 -0.651 RESID 45 (S): N 108.530 108.530 112.264 -3.734 RESID 45 (S): HA 4.761 4.761 4.416 0.345 RESID 45 (S): C 173.344 173.344 175.116 -1.772 RESID 45 (S): CA 58.682 58.682 60.046 -1.364 RESID 45 (S): CB 65.446 65.446 63.976 1.470 RESID 45 (S): H 7.772 7.772 7.958 -0.186 RESID 46 (K): N 122.965 122.965 118.866 4.099 RESID 46 (K): HA 4.608 4.608 4.585 0.023 RESID 46 (K): C 172.815 172.815 174.129 -1.314 RESID 46 (K): CA 55.601 55.601 55.495 0.106 RESID 46 (K): CB 36.399 36.399 36.507 -0.108 RESID 46 (K): H 8.096 8.096 8.359 -0.263 RESID 47 (T): N 111.524 111.524 113.887 -2.363 RESID 47 (T): HA 4.307 4.307 4.588 -0.281 RESID 47 (T): CA 57.896 57.896 58.161 -0.265 RESID 47 (T): CB 70.570 70.570 69.251 1.319 RESID 47 (T): H 7.708 7.708 7.976 -0.268 RESID 48 (P): HA 3.944 3.944 4.122 -0.178 RESID 48 (P): C 173.079 173.079 175.537 -2.458 RESID 48 (P): CA 60.922 60.922 62.255 -1.333 RESID 48 (P): CB 30.353 30.353 32.165 -1.812 RESID 49 (D): N 115.001 115.001 119.365 -4.364 RESID 49 (D): HA 4.460 4.460 4.688 -0.228 RESID 49 (D): C 175.591 175.591 176.260 -0.669 RESID 49 (D): CA 56.504 56.504 55.754 0.750 RESID 49 (D): CB 42.625 42.625 42.869 -0.244 RESID 49 (D): H 8.535 8.535 7.992 0.543 RESID 50 (V): N 111.832 111.832 118.813 -6.981 RESID 50 (V): HA 4.316 4.316 4.468 -0.152 RESID 50 (V): C 171.572 171.572 173.577 -2.005 RESID 50 (V): CA 60.398 60.398 61.721 -1.323 RESID 50 (V): CB 34.650 34.650 34.741 -0.091 RESID 50 (V): H 7.194 7.194 7.200 -0.006 RESID 51 (L): N 127.785 127.785 127.931 -0.146 RESID 51 (L): HA 5.376 5.376 5.550 -0.174 RESID 51 (L): C 173.264 173.264 174.657 -1.393 RESID 51 (L): CA 53.137 53.137 52.886 0.251 RESID 51 (L): CB 46.680 46.680 45.953 0.727 RESID 51 (L): H 8.049 8.049 8.486 -0.437 RESID 52 (L): N 128.943 128.943 125.191 3.752 RESID 52 (L): HA 5.312 5.312 5.253 0.059 RESID 52 (L): C 174.692 174.692 175.760 -1.068 RESID 52 (L): CA 54.313 54.313 53.915 0.398 RESID 52 (L): CB 43.961 43.961 43.567 0.394 RESID 52 (L): H 9.278 9.278 9.175 0.103 RESID 53 (S): N 116.717 116.717 117.859 -1.142 RESID 53 (S): HA 5.395 5.395 5.323 0.072 RESID 53 (S): C 173.608 173.608 173.710 -0.102 RESID 53 (S): CA 56.226 56.226 56.185 0.041 RESID 53 (S): CB 65.753 65.753 66.414 -0.661 RESID 53 (S): H 9.256 9.256 8.281 0.975 RESID 54 (D): N 127.909 127.909 122.894 5.015 RESID 54 (D): HA 5.622 5.622 5.259 0.363 RESID 54 (D): C 175.723 175.723 176.172 -0.449 RESID 54 (D): CA 53.268 53.268 53.373 -0.105 RESID 54 (D): CB 44.386 44.386 44.058 0.328 RESID 54 (D): H 8.219 8.219 8.001 0.218 RESID 55 (I): N 117.015 117.015 115.830 1.185 RESID 55 (I): HA 4.116 4.116 4.588 -0.472 RESID 55 (I): C 176.913 176.913 175.013 1.900 RESID 55 (I): CA 65.290 65.290 59.890 5.400 RESID 55 (I): CB 38.487 38.487 36.298 2.189 RESID 55 (I): H 7.812 7.812 8.623 -0.811 RESID 56 (R): N 117.365 117.365 117.967 -0.602 RESID 56 (R): HA 4.379 4.379 4.484 -0.105 RESID 56 (R): C 172.788 172.788 174.984 -2.196 RESID 56 (R): CA 57.034 57.034 55.492 1.542 RESID 56 (R): CB 27.600 27.600 30.240 -2.640 RESID 56 (R): H 8.991 8.991 7.768 1.223 RESID 57 (M): N 129.539 129.539 121.084 8.455 RESID 57 (M): HA 4.767 4.767 4.734 0.033 RESID 57 (M): CA 53.641 53.641 53.704 -0.063 RESID 57 (M): CB 36.484 36.484 32.570 3.914 RESID 57 (M): H 7.501 7.501 8.108 -0.607 RESID 58 (P): HA 4.379 4.379 4.381 -0.002 RESID 58 (P): C 177.495 177.495 177.868 -0.373 RESID 58 (P): CA 63.104 63.104 64.016 -0.912 RESID 58 (P): CB 31.922 31.922 32.038 -0.116 RESID 59 (G): N 112.312 112.312 107.843 4.469 RESID 59 (G): C 173.793 173.793 174.817 -1.024 RESID 59 (G): CA 46.430 46.430 46.427 0.003 RESID 59 (G): H 8.656 8.656 8.590 0.066 RESID 60 (M): N 124.343 124.343 118.551 5.792 RESID 60 (M): HA 4.344 4.344 4.563 -0.219 RESID 60 (M): C 174.190 174.190 174.904 -0.714 RESID 60 (M): CA 55.871 55.871 55.895 -0.024 RESID 60 (M): CB 34.955 34.955 34.163 0.792 RESID 60 (M): H 7.778 7.778 8.095 -0.317 RESID 61 (D): N 124.993 124.993 114.947 10.046 RESID 61 (D): HA 4.870 4.870 4.798 0.072 RESID 61 (D): C 176.966 176.966 175.397 1.569 RESID 61 (D): CA 53.490 53.490 53.890 -0.400 RESID 61 (D): CB 42.347 42.347 42.982 -0.635 RESID 61 (D): H 8.378 8.378 7.647 0.731 RESID 62 (G): N 105.163 105.163 107.370 -2.207 RESID 62 (G): C 175.935 175.935 175.974 -0.039 RESID 62 (G): CA 46.755 46.755 45.737 1.018 RESID 62 (G): H 10.153 10.153 8.315 1.838 RESID 63 (L): N 120.509 120.509 121.545 -1.036 RESID 63 (L): HA 4.293 4.293 4.051 0.242 RESID 63 (L): C 179.293 179.293 178.882 0.411 RESID 63 (L): CA 57.148 57.148 57.462 -0.314 RESID 63 (L): CB 40.053 40.053 41.652 -1.599 RESID 63 (L): H 8.119 8.119 8.080 0.039 RESID 64 (A): N 126.234 126.234 121.225 5.009 RESID 64 (A): HA 4.112 4.112 4.110 0.002 RESID 64 (A): C 181.223 181.223 178.834 2.389 RESID 64 (A): CA 54.802 54.802 54.805 -0.003 RESID 64 (A): CB 18.133 18.133 17.931 0.202 RESID 64 (A): H 8.303 8.303 8.025 0.278 RESID 65 (L): N 120.067 120.067 117.885 2.182 RESID 65 (L): HA 4.044 4.044 4.214 -0.170 RESID 65 (L): C 177.548 177.548 178.461 -0.913 RESID 65 (L): CA 58.197 58.197 57.033 1.164 RESID 65 (L): CB 41.727 41.727 42.390 -0.663 RESID 65 (L): H 8.398 8.398 7.468 0.930 RESID 66 (L): N 120.890 120.890 119.708 1.182 RESID 66 (L): HA 3.848 3.848 3.967 -0.119 RESID 66 (L): C 177.230 177.230 178.484 -1.254 RESID 66 (L): CA 58.736 58.736 57.487 1.249 RESID 66 (L): CB 41.803 41.803 41.846 -0.043 RESID 66 (L): H 8.203 8.203 7.992 0.211 RESID 67 (K): N 116.919 116.919 118.173 -1.254 RESID 67 (K): HA 4.004 4.004 3.954 0.051 RESID 67 (K): C 179.452 179.452 178.626 0.826 RESID 67 (K): CA 59.733 59.733 58.756 0.977 RESID 67 (K): CB 32.415 32.415 32.122 0.293 RESID 67 (K): H 7.667 7.667 8.142 -0.475 RESID 68 (Q): N 116.851 116.851 118.856 -2.005 RESID 68 (Q): HA 4.046 4.046 4.063 -0.017 RESID 68 (Q): C 179.319 179.319 178.206 1.113 RESID 68 (Q): CA 58.820 58.820 58.941 -0.120 RESID 68 (Q): CB 28.660 28.660 29.112 -0.452 RESID 68 (Q): H 7.677 7.677 7.532 0.145 RESID 69 (I): N 120.670 120.670 115.969 4.701 RESID 69 (I): HA 3.564 3.564 3.262 0.302 RESID 69 (I): C 177.786 177.786 178.101 -0.315 RESID 69 (I): CA 65.381 65.381 63.937 1.444 RESID 69 (I): CB 37.186 37.186 36.910 0.276 RESID 69 (I): H 8.918 8.918 7.458 1.460 RESID 70 (K): N 118.002 118.002 119.266 -1.264 RESID 70 (K): HA 3.936 3.936 3.944 -0.008 RESID 70 (K): C 177.944 177.944 178.064 -0.120 RESID 70 (K): CA 57.351 57.351 58.745 -1.394 RESID 70 (K): CB 31.440 31.440 32.053 -0.613 RESID 70 (K): H 8.592 8.592 7.488 1.104 RESID 71 (Q): N 114.891 114.891 115.287 -0.396 RESID 71 (Q): HA 4.063 4.063 4.253 -0.190 RESID 71 (Q): C 177.019 177.019 177.548 -0.529 RESID 71 (Q): CA 58.007 58.007 56.498 1.509 RESID 71 (Q): CB 29.168 29.168 29.172 -0.004 RESID 71 (Q): H 7.266 7.266 7.614 -0.348 RESID 72 (R): N 116.364 116.364 120.583 -4.219 RESID 72 (R): HA 4.130 4.130 4.264 -0.134 RESID 72 (R): C 175.803 175.803 176.649 -0.846 RESID 72 (R): CA 57.174 57.174 57.394 -0.220 RESID 72 (R): CB 32.638 32.638 31.268 1.370 RESID 72 (R): H 7.254 7.254 8.267 -1.013 RESID 73 (H): N 116.981 116.981 112.173 4.808 RESID 73 (H): HA 4.994 4.994 4.935 0.059 RESID 73 (H): CA 53.252 53.252 52.936 0.316 RESID 73 (H): CB 31.026 31.026 29.523 1.502 RESID 73 (H): H 8.828 8.828 7.540 1.288 RESID 74 (P): HA 4.435 4.435 4.294 0.141 RESID 74 (P): C 178.156 178.156 176.689 1.467 RESID 74 (P): CA 65.284 65.284 63.765 1.519 RESID 74 (P): CB 32.130 32.130 32.032 0.098 RESID 75 (M): N 114.676 114.676 118.092 -3.416 RESID 75 (M): HA 4.587 4.587 4.527 0.060 RESID 75 (M): C 176.067 176.067 175.020 1.047 RESID 75 (M): CA 54.304 54.304 55.279 -0.975 RESID 75 (M): CB 31.623 31.623 32.465 -0.842 RESID 75 (M): H 8.648 8.648 7.926 0.722 RESID 76 (L): N 125.720 125.720 118.775 6.945 RESID 76 (L): HA 4.293 4.293 4.886 -0.593 RESID 76 (L): CA 53.472 53.472 51.643 1.829 RESID 76 (L): CB 43.540 43.540 43.791 -0.251 RESID 76 (L): H 7.342 7.342 7.309 0.033 RESID 77 (P): HA 4.440 4.440 4.521 -0.081 RESID 77 (P): C 175.062 175.062 175.243 -0.181 RESID 77 (P): CA 62.841 62.841 62.630 0.211 RESID 77 (P): CB 31.903 31.903 32.544 -0.641 RESID 78 (V): N 123.116 123.116 122.059 1.057 RESID 78 (V): HA 5.093 5.093 4.351 0.742 RESID 78 (V): C 175.776 175.776 174.431 1.345 RESID 78 (V): CA 60.083 60.083 61.236 -1.153 RESID 78 (V): CB 34.245 34.245 35.630 -1.385 RESID 78 (V): H 8.369 8.369 8.392 -0.023 RESID 79 (I): N 129.166 129.166 123.766 5.400 RESID 79 (I): HA 4.499 4.499 4.474 0.025 RESID 79 (I): C 174.295 174.295 174.954 -0.659 RESID 79 (I): CA 60.030 60.030 60.398 -0.368 RESID 79 (I): CB 40.222 40.222 40.690 -0.468 RESID 79 (I): H 9.436 9.436 7.778 1.658 RESID 80 (I): N 128.234 128.234 127.076 1.158 RESID 80 (I): HA 5.253 5.253 4.402 0.851 RESID 80 (I): C 173.449 173.449 174.939 -1.490 RESID 80 (I): CA 56.265 56.265 59.205 -2.940 RESID 80 (I): CB 38.176 38.176 38.042 0.133 RESID 80 (I): H 7.920 7.920 8.086 -0.166 RESID 81 (M): N 124.079 124.079 125.326 -1.247 RESID 81 (M): HA 5.489 5.489 4.626 0.863 RESID 81 (M): C 173.820 173.820 174.170 -0.350 RESID 81 (M): CA 52.889 52.889 54.721 -1.832 RESID 81 (M): CB 36.663 36.663 36.051 0.612 RESID 81 (M): H 9.028 9.028 8.216 0.812 RESID 82 (T): N 108.434 108.434 116.148 -7.714 RESID 82 (T): HA 5.134 5.134 4.748 0.386 RESID 82 (T): C 172.550 172.550 172.447 0.103 RESID 82 (T): CA 60.642 60.642 61.029 -0.387 RESID 82 (T): CB 68.843 68.843 70.450 -1.607 RESID 82 (T): H 7.098 7.098 8.029 -0.931 RESID 83 (A): N 128.991 128.991 123.601 5.390 RESID 83 (A): HA 4.678 4.678 4.823 -0.145 RESID 83 (A): C 177.812 177.812 177.155 0.657 RESID 83 (A): CA 52.457 52.457 50.543 1.914 RESID 83 (A): CB 19.396 19.396 21.096 -1.700 RESID 83 (A): H 8.590 8.590 8.458 0.132 RESID 84 (H): N 121.904 121.904 115.944 5.960 RESID 84 (H): HA 4.576 4.576 4.246 0.330 RESID 84 (H): C 175.512 175.512 175.730 -0.218 RESID 84 (H): CA 56.674 56.674 57.588 -0.914 RESID 84 (H): CB 29.589 29.589 29.576 0.014 RESID 84 (H): H 8.865 8.865 8.915 -0.050 RESID 85 (S): N 114.679 114.679 116.372 -1.693 RESID 85 (S): HA 4.303 4.303 3.993 0.310 RESID 85 (S): C 174.560 174.560 174.367 0.193 RESID 85 (S): CA 58.970 58.970 59.524 -0.554 RESID 85 (S): CB 62.829 62.829 62.884 -0.055 RESID 85 (S): H 8.016 8.016 7.727 0.289 RESID 86 (D): N 122.325 122.325 124.624 -2.299 RESID 86 (D): HA 4.761 4.761 4.302 0.459 RESID 86 (D): C 176.094 176.094 177.064 -0.970 RESID 86 (D): CA 53.627 53.627 55.538 -1.911 RESID 86 (D): CB 40.942 40.942 40.736 0.206 RESID 86 (D): H 8.054 8.054 8.682 -0.628 RESID 87 (L): N 122.041 122.041 120.400 1.641 RESID 87 (L): HA 4.069 4.069 4.040 0.029 RESID 87 (L): C 177.892 177.892 177.352 0.540 RESID 87 (L): CA 57.182 57.182 56.981 0.201 RESID 87 (L): CB 42.015 42.015 41.712 0.303 RESID 87 (L): H 8.005 8.005 7.868 0.137 RESID 88 (D): N 118.050 118.050 120.147 -2.097 RESID 88 (D): HA 4.370 4.370 4.188 0.182 RESID 88 (D): C 178.103 178.103 177.415 0.688 RESID 88 (D): CA 56.342 56.342 57.147 -0.805 RESID 88 (D): CB 40.280 40.280 40.413 -0.133 RESID 88 (D): H 8.243 8.243 8.535 -0.292 RESID 89 (A): N 122.780 122.780 121.529 1.251 RESID 89 (A): HA 4.038 4.038 3.851 0.187 RESID 89 (A): C 178.526 178.526 178.897 -0.371 RESID 89 (A): CA 54.655 54.655 54.566 0.088 RESID 89 (A): CB 18.809 18.809 18.423 0.386 RESID 89 (A): H 7.890 7.890 7.523 0.367 RESID 90 (A): N 120.040 120.040 120.929 -0.889 RESID 90 (A): HA 3.254 3.254 3.606 -0.352 RESID 90 (A): C 178.976 178.976 178.780 0.196 RESID 90 (A): CA 55.050 55.050 54.725 0.325 RESID 90 (A): CB 17.725 17.725 17.910 -0.185 RESID 90 (A): H 7.513 7.513 7.862 -0.349 RESID 91 (V): N 116.635 116.635 118.605 -1.970 RESID 91 (V): HA 3.637 3.637 3.591 0.046 RESID 91 (V): C 178.632 178.632 178.186 0.446 RESID 91 (V): CA 65.971 65.971 66.485 -0.514 RESID 91 (V): CB 31.623 31.623 30.931 0.692 RESID 91 (V): H 7.877 7.877 7.481 0.396 RESID 92 (S): N 115.439 115.439 114.882 0.557 RESID 92 (S): HA 4.215 4.215 4.072 0.143 RESID 92 (S): C 175.961 175.961 176.624 -0.663 RESID 92 (S): CA 61.401 61.401 61.653 -0.251 RESID 92 (S): CB 62.966 62.966 62.925 0.041 RESID 92 (S): H 7.912 7.912 7.593 0.319 RESID 93 (A): N 122.647 122.647 124.002 -1.355 RESID 93 (A): HA 3.786 3.786 4.007 -0.221 RESID 93 (A): C 179.293 179.293 179.964 -0.671 RESID 93 (A): CA 55.172 55.172 54.950 0.222 RESID 93 (A): CB 17.161 17.161 17.877 -0.716 RESID 93 (A): H 8.199 8.199 7.450 0.749 RESID 94 (Y): N 117.796 117.796 118.146 -0.350 RESID 94 (Y): HA 4.283 4.283 4.087 0.196 RESID 94 (Y): C 179.954 179.954 178.671 1.283 RESID 94 (Y): CA 61.216 61.216 60.135 1.081 RESID 94 (Y): CB 37.716 37.716 37.483 0.233 RESID 94 (Y): H 8.065 8.065 7.318 0.747 RESID 95 (Q): N 120.057 120.057 116.632 3.425 RESID 95 (Q): HA 4.005 4.005 4.064 -0.059 RESID 95 (Q): C 177.680 177.680 178.271 -0.591 RESID 95 (Q): CA 58.471 58.471 58.029 0.443 RESID 95 (Q): CB 28.334 28.334 28.524 -0.190 RESID 95 (Q): H 8.513 8.513 7.729 0.784 RESID 96 (Q): N 115.323 115.323 117.043 -1.720 RESID 96 (Q): HA 4.321 4.321 4.284 0.037 RESID 96 (Q): C 175.538 175.538 176.069 -0.531 RESID 96 (Q): CA 55.379 55.379 56.339 -0.960 RESID 96 (Q): CB 28.915 28.915 29.936 -1.021 RESID 96 (Q): H 7.774 7.774 7.731 0.043 RESID 97 (G): N 104.173 104.173 105.197 -1.024 RESID 97 (G): C 175.168 175.168 173.247 1.921 RESID 97 (G): CA 45.491 45.491 44.671 0.820 RESID 97 (G): H 7.576 7.576 7.827 -0.251 RESID 98 (A): N 123.484 123.484 121.393 2.091 RESID 98 (A): HA 4.266 4.266 4.494 -0.228 RESID 98 (A): C 176.067 176.067 176.598 -0.531 RESID 98 (A): CA 53.008 53.008 51.960 1.048 RESID 98 (A): CB 18.556 18.556 20.084 -1.528 RESID 98 (A): H 8.358 8.358 7.641 0.717 RESID 99 (F): N 123.551 123.551 121.126 2.425 RESID 99 (F): HA 4.259 4.259 4.690 -0.431 RESID 99 (F): C 175.432 175.432 175.633 -0.201 RESID 99 (F): CA 60.274 60.274 59.709 0.565 RESID 99 (F): CB 40.375 40.375 40.914 -0.539 RESID 99 (F): H 9.477 9.477 8.835 0.642 RESID 100 (D): N 110.678 110.678 115.054 -4.376 RESID 100 (D): HA 4.547 4.547 4.976 -0.429 RESID 100 (D): C 173.053 173.053 173.713 -0.660 RESID 100 (D): CA 52.527 52.527 54.041 -1.514 RESID 100 (D): CB 44.789 44.789 43.676 1.113 RESID 100 (D): H 7.683 7.683 8.095 -0.412 RESID 101 (Y): N 122.174 122.174 121.620 0.554 RESID 101 (Y): HA 5.425 5.425 5.551 -0.126 RESID 101 (Y): C 172.550 172.550 174.405 -1.855 RESID 101 (Y): CA 55.865 55.865 56.141 -0.276 RESID 101 (Y): CB 41.760 41.760 39.988 1.772 RESID 101 (Y): H 9.874 9.874 8.623 1.251 RESID 102 (L): N 129.337 129.337 129.533 -0.196 RESID 102 (L): HA 4.677 4.677 4.734 -0.057 RESID 102 (L): CA 50.418 50.418 50.814 -0.396 RESID 102 (L): CB 45.066 45.066 43.647 1.419 RESID 102 (L): H 8.974 8.974 8.305 0.669 RESID 103 (P): HA 4.552 4.552 4.456 0.096 RESID 103 (P): C 176.067 176.067 176.266 -0.199 RESID 103 (P): CA 61.951 61.951 62.089 -0.138 RESID 103 (P): CB 31.829 31.829 32.144 -0.315 RESID 104 (K): N 118.403 118.403 125.077 -6.674 RESID 104 (K): HA 4.459 4.459 4.836 -0.377 RESID 104 (K): CA 53.204 53.204 54.586 -1.382 RESID 104 (K): CB 34.500 34.500 31.265 3.235 RESID 104 (K): H 8.013 8.013 8.145 -0.132 RESID 105 (P): HA 4.258 4.258 4.460 -0.202 RESID 105 (P): C 174.930 174.930 175.862 -0.932 RESID 105 (P): CA 62.213 62.213 63.172 -0.959 RESID 105 (P): CB 34.151 34.151 31.985 2.167 RESID 106 (F): N 116.796 116.796 118.771 -1.975 RESID 106 (F): HA 5.169 5.169 4.814 0.355 RESID 106 (F): C 175.194 175.194 174.692 0.502 RESID 106 (F): CA 53.244 53.244 55.576 -2.332 RESID 106 (F): CB 40.477 40.477 41.201 -0.724 RESID 106 (F): H 7.399 7.399 7.552 -0.153 RESID 107 (D): N 122.212 122.212 124.472 -2.260 RESID 107 (D): HA 4.823 4.823 4.772 0.051 RESID 107 (D): C 177.812 177.812 177.631 0.181 RESID 107 (D): CA 53.392 53.392 53.323 0.069 RESID 107 (D): CB 42.455 42.455 41.105 1.350 RESID 107 (D): H 9.047 9.047 8.630 0.417 RESID 108 (I): N 127.963 127.963 122.757 5.206 RESID 108 (I): HA 3.949 3.949 3.869 0.080 RESID 108 (I): C 176.226 176.226 177.010 -0.784 RESID 108 (I): CA 63.105 63.105 64.056 -0.951 RESID 108 (I): CB 37.665 37.665 37.097 0.568 RESID 108 (I): H 8.898 8.898 8.434 0.464 RESID 109 (D): N 119.804 119.804 120.470 -0.666 RESID 109 (D): HA 4.393 4.393 4.328 0.065 RESID 109 (D): C 179.848 179.848 178.999 0.849 RESID 109 (D): CA 57.483 57.483 57.988 -0.505 RESID 109 (D): CB 39.986 39.986 40.206 -0.220 RESID 109 (D): H 8.098 8.098 8.581 -0.483 RESID 110 (E): N 121.667 121.667 118.817 2.850 RESID 110 (E): HA 4.085 4.085 4.291 -0.206 RESID 110 (E): C 178.976 178.976 178.272 0.704 RESID 110 (E): CA 58.790 58.790 58.080 0.710 RESID 110 (E): CB 29.330 29.330 29.998 -0.668 RESID 110 (E): H 8.059 8.059 8.105 -0.046 RESID 111 (A): N 122.208 122.208 123.339 -1.131 RESID 111 (A): HA 3.758 3.758 4.173 -0.415 RESID 111 (A): C 178.605 178.605 179.536 -0.931 RESID 111 (A): CA 55.320 55.320 55.017 0.303 RESID 111 (A): CB 18.174 18.174 18.489 -0.315 RESID 111 (A): H 7.903 7.903 7.589 0.314 RESID 112 (V): N 116.429 116.429 118.635 -2.206 RESID 112 (V): HA 3.194 3.194 3.588 -0.394 RESID 112 (V): C 177.230 177.230 177.648 -0.418 RESID 112 (V): CA 67.154 67.154 66.409 0.745 RESID 112 (V): CB 31.538 31.538 31.069 0.469 RESID 112 (V): H 8.032 8.032 8.492 -0.460 RESID 113 (A): N 120.198 120.198 120.194 0.004 RESID 113 (A): HA 4.159 4.159 4.266 -0.107 RESID 113 (A): C 180.589 180.589 179.262 1.327 RESID 113 (A): CA 54.902 54.902 54.292 0.610 RESID 113 (A): CB 17.980 17.980 18.606 -0.626 RESID 113 (A): H 7.723 7.723 7.855 -0.132 RESID 114 (L): N 120.742 120.742 119.917 0.825 RESID 114 (L): HA 4.102 4.102 4.209 -0.107 RESID 114 (L): C 178.605 178.605 178.259 0.346 RESID 114 (L): CA 58.181 58.181 57.265 0.916 RESID 114 (L): CB 42.032 42.032 42.124 -0.092 RESID 114 (L): H 7.928 7.928 7.331 0.597 RESID 115 (V): N 119.478 119.478 119.002 0.476 RESID 115 (V): HA 3.250 3.250 3.555 -0.305 RESID 115 (V): C 177.548 177.548 178.202 -0.654 RESID 115 (V): CA 67.168 67.168 66.371 0.797 RESID 115 (V): CB 30.760 30.760 31.154 -0.394 RESID 115 (V): H 7.846 7.846 8.363 -0.517 RESID 116 (E): N 117.570 117.570 117.103 0.467 RESID 116 (E): HA 3.809 3.809 4.091 -0.282 RESID 116 (E): C 179.557 179.557 178.566 0.991 RESID 116 (E): CA 59.974 59.974 57.677 2.297 RESID 116 (E): CB 29.084 29.084 28.893 0.191 RESID 116 (E): H 8.462 8.462 7.849 0.613 RESID 117 (R): N 120.263 120.263 119.903 0.360 RESID 117 (R): HA 4.109 4.109 4.044 0.065 RESID 117 (R): C 178.500 178.500 177.877 0.623 RESID 117 (R): CA 59.411 59.411 59.406 0.005 RESID 117 (R): CB 30.414 30.414 30.067 0.347 RESID 117 (R): H 8.090 8.090 7.545 0.545 RESID 118 (A): N 122.157 122.157 118.757 3.400 RESID 118 (A): HA 3.467 3.467 4.300 -0.833 RESID 118 (A): C 178.632 178.632 179.693 -1.061 RESID 118 (A): CA 54.739 54.739 53.738 1.001 RESID 118 (A): CB 18.280 18.280 18.598 -0.318 RESID 118 (A): H 8.005 8.005 7.202 0.803 RESID 119 (I): N 115.429 115.429 119.971 -4.542 RESID 119 (I): HA 3.706 3.706 3.853 -0.147 RESID 119 (I): C 177.442 177.442 177.718 -0.276 RESID 119 (I): CA 63.910 63.910 64.866 -0.956 RESID 119 (I): CB 37.939 37.939 37.578 0.361 RESID 119 (I): H 7.788 7.788 7.426 0.362 RESID 120 (S): N 114.902 114.902 114.373 0.529 RESID 120 (S): HA 4.285 4.285 4.192 0.093 RESID 120 (S): C 175.142 175.142 175.818 -0.676 RESID 120 (S): CA 59.871 59.871 59.879 -0.008 RESID 120 (S): CB 63.522 63.522 63.140 0.382 RESID 120 (S): H 7.881 7.881 8.426 -0.545 RESID 121 (H): N 119.927 119.927 119.743 0.184 RESID 121 (H): HA 4.439 4.439 4.328 0.111 RESID 121 (H): C 174.957 174.957 176.512 -1.555 RESID 121 (H): CA 57.362 57.362 59.135 -1.773 RESID 121 (H): CB 29.496 29.496 30.207 -0.711 RESID 121 (H): H 7.960 7.960 8.021 -0.061 RESID 122 (Y): N 118.745 118.745 113.695 5.050 RESID 122 (Y): HA 4.455 4.455 4.832 -0.377 RESID 122 (Y): C 175.353 175.353 175.425 -0.072 RESID 122 (Y): CA 58.528 58.528 57.528 1.000 RESID 122 (Y): CB 38.726 38.726 39.311 -0.585 RESID 122 (Y): H 7.776 7.776 7.439 0.337 RESID 123 (Q): N 121.424 121.424 121.274 0.150 RESID 123 (Q): HA 4.294 4.294 4.235 0.059 RESID 123 (Q): C 174.560 174.560 175.064 -0.504 RESID 123 (Q): CA 55.658 55.658 55.030 0.628 RESID 123 (Q): CB 29.877 29.877 28.348 1.529 RESID 123 (Q): H 7.904 7.904 6.896 1.008 N HA C CA CB H RESID 3 (R): -0.503 -0.183 2.054 -0.009 -0.704 0.414 RESID 4 (G): -0.500 ----- -1.684 1.039 ----- -0.342 RESID 5 (I): 1.386 0.768 0.770 -1.435 1.877 1.272 RESID 6 (V): 0.195 0.341 -0.971 -2.048 2.224 1.146 RESID 7 (W): -1.420 1.038 -0.355 -1.427 2.405 0.445 RESID 8 (V): -2.990 0.251 -0.620 -0.438 2.592 -0.196 RESID 9 (V): -2.563 0.650 -1.149 -1.546 1.186 0.506 RESID 10 (D): -2.090 -0.277 0.418 1.919 0.964 -0.379 RESID 11 (D): 4.108 -0.154 0.414 1.919 -0.846 0.628 RESID 12 (D): 5.244 -0.043 1.016 -0.647 -1.840 2.566 RESID 13 (S): 6.457 -0.497 0.070 0.020 -0.756 0.282 RESID 14 (S): -0.007 -0.089 0.147 0.713 -0.162 0.285 RESID 15 (I): 2.179 0.289 -0.321 -2.679 -0.494 -1.173 RESID 16 (R): -2.412 -0.431 -1.218 2.064 0.124 -0.228 RESID 17 (W): -5.750 0.083 0.142 -0.693 -0.089 -0.212 RESID 18 (V): 0.294 1.028 1.378 0.503 0.845 -0.231 RESID 19 (L): -0.860 0.225 -0.913 0.209 0.367 0.671 RESID 20 (E): 0.987 0.206 -0.561 0.757 -0.357 0.749 RESID 21 (R): -2.082 -0.004 1.811 -0.246 0.091 -0.005 RESID 22 (A): 0.811 -0.094 0.958 0.262 0.564 0.336 RESID 23 (L): -1.730 0.158 -0.590 -0.136 -1.423 0.445 RESID 24 (A): 1.916 0.611 3.788 0.383 -0.645 0.204 RESID 25 (G): 1.226 ----- -0.683 1.041 ----- 0.624 RESID 26 (A): -0.977 -0.150 ----- 0.382 -0.233 -0.514 RESID 27 (G): -0.397 ----- -0.022 0.145 ----- -0.015 RESID 28 (L): -0.407 0.388 -1.241 -0.602 0.584 0.094 RESID 29 (T): -1.166 0.159 -0.446 -1.554 0.069 0.314 RESID 30 (C): 0.247 1.170 0.049 -0.969 1.395 0.366 RESID 31 (T): 0.744 -0.142 -0.078 0.079 -0.885 -0.038 RESID 32 (T): 1.605 0.773 0.469 -0.839 -0.064 0.296 RESID 33 (F): -1.217 0.080 -0.370 -1.662 3.426 0.528 RESID 34 (E): 2.243 -0.054 0.975 0.070 0.110 0.622 RESID 35 (N): -5.036 -0.105 -1.193 0.723 0.629 -0.457 RESID 36 (G): -1.871 ----- -1.038 0.428 ----- 0.678 RESID 37 (N): 1.690 0.109 1.466 0.280 -0.625 0.171 RESID 38 (E): 0.250 0.229 0.627 -0.457 1.059 0.255 RESID 39 (V): -0.918 -0.107 -1.113 -0.195 -0.246 -0.322 RESID 40 (L): -2.450 0.039 1.512 0.002 0.654 -0.204 RESID 41 (A): -0.047 0.244 1.293 -0.238 -0.027 -0.029 RESID 42 (A): 2.107 0.000 0.541 0.883 1.347 0.550 RESID 43 (L): -0.653 0.577 -1.645 -2.317 0.596 -0.019 RESID 44 (A): 0.316 0.148 0.418 0.120 -0.326 -0.651 RESID 45 (S): -3.734 0.345 -1.772 -1.364 1.470 -0.186 RESID 46 (K): 4.099 0.023 -1.314 0.106 -0.108 -0.263 RESID 47 (T): -2.363 -0.281 ----- -0.265 1.319 -0.268 RESID 48 (P): ----- -0.178 -2.458 -1.333 -1.812 ----- RESID 49 (D): -4.364 -0.228 -0.669 0.750 -0.244 0.543 RESID 50 (V): -6.981 -0.152 -2.005 -1.323 -0.091 -0.006 RESID 51 (L): -0.146 -0.174 -1.393 0.251 0.727 -0.437 RESID 52 (L): 3.752 0.059 -1.068 0.398 0.394 0.103 RESID 53 (S): -1.142 0.072 -0.102 0.041 -0.661 0.975 RESID 54 (D): 5.015 0.363 -0.449 -0.105 0.328 0.218 RESID 55 (I): 1.185 -0.472 1.900 5.400 2.189 -0.811 RESID 56 (R): -0.602 -0.105 -2.196 1.542 -2.640 1.223 RESID 57 (M): 8.455 0.033 ----- -0.063 3.914 -0.607 RESID 58 (P): ----- -0.002 -0.373 -0.912 -0.116 ----- RESID 59 (G): 4.469 ----- -1.024 0.003 ----- 0.066 RESID 60 (M): 5.792 -0.219 -0.714 -0.024 0.792 -0.317 RESID 61 (D): 10.046 0.072 1.569 -0.400 -0.635 0.731 RESID 62 (G): -2.207 ----- -0.039 1.018 ----- 1.838 RESID 63 (L): -1.036 0.242 0.411 -0.314 -1.599 0.039 RESID 64 (A): 5.009 0.002 2.389 -0.003 0.202 0.278 RESID 65 (L): 2.182 -0.170 -0.913 1.164 -0.663 0.930 RESID 66 (L): 1.182 -0.119 -1.254 1.249 -0.043 0.211 RESID 67 (K): -1.254 0.051 0.826 0.977 0.293 -0.475 RESID 68 (Q): -2.005 -0.017 1.113 -0.120 -0.452 0.145 RESID 69 (I): 4.701 0.302 -0.315 1.444 0.276 1.460 RESID 70 (K): -1.264 -0.008 -0.120 -1.394 -0.613 1.104 RESID 71 (Q): -0.396 -0.190 -0.529 1.509 -0.004 -0.348 RESID 72 (R): -4.219 -0.134 -0.846 -0.220 1.370 -1.013 RESID 73 (H): 4.808 0.059 ----- 0.316 1.502 1.288 RESID 74 (P): ----- 0.141 1.467 1.519 0.098 ----- RESID 75 (M): -3.416 0.060 1.047 -0.975 -0.842 0.722 RESID 76 (L): 6.945 -0.593 ----- 1.829 -0.251 0.033 RESID 77 (P): ----- -0.081 -0.181 0.211 -0.641 ----- RESID 78 (V): 1.057 0.742 1.345 -1.153 -1.385 -0.023 RESID 79 (I): 5.400 0.025 -0.659 -0.368 -0.468 1.658 RESID 80 (I): 1.158 0.851 -1.490 -2.940 0.133 -0.166 RESID 81 (M): -1.247 0.863 -0.350 -1.832 0.612 0.812 RESID 82 (T): -7.714 0.386 0.103 -0.387 -1.607 -0.931 RESID 83 (A): 5.390 -0.145 0.657 1.914 -1.700 0.132 RESID 84 (H): 5.960 0.330 -0.218 -0.914 0.014 -0.050 RESID 85 (S): -1.693 0.310 0.193 -0.554 -0.055 0.289 RESID 86 (D): -2.299 0.459 -0.970 -1.911 0.206 -0.628 RESID 87 (L): 1.641 0.029 0.540 0.201 0.303 0.137 RESID 88 (D): -2.097 0.182 0.688 -0.805 -0.133 -0.292 RESID 89 (A): 1.251 0.187 -0.371 0.088 0.386 0.367 RESID 90 (A): -0.889 -0.352 0.196 0.325 -0.185 -0.349 RESID 91 (V): -1.970 0.046 0.446 -0.514 0.692 0.396 RESID 92 (S): 0.557 0.143 -0.663 -0.251 0.041 0.319 RESID 93 (A): -1.355 -0.221 -0.671 0.222 -0.716 0.749 RESID 94 (Y): -0.350 0.196 1.283 1.081 0.233 0.747 RESID 95 (Q): 3.425 -0.059 -0.591 0.443 -0.190 0.784 RESID 96 (Q): -1.720 0.037 -0.531 -0.960 -1.021 0.043 RESID 97 (G): -1.024 ----- 1.921 0.820 ----- -0.251 RESID 98 (A): 2.091 -0.228 -0.531 1.048 -1.528 0.717 RESID 99 (F): 2.425 -0.431 -0.201 0.565 -0.539 0.642 RESID 100 (D): -4.376 -0.429 -0.660 -1.514 1.113 -0.412 RESID 101 (Y): 0.554 -0.126 -1.855 -0.276 1.772 1.251 RESID 102 (L): -0.196 -0.057 ----- -0.396 1.419 0.669 RESID 103 (P): ----- 0.096 -0.199 -0.138 -0.315 ----- RESID 104 (K): -6.674 -0.377 ----- -1.382 3.235 -0.132 RESID 105 (P): ----- -0.202 -0.932 -0.959 2.167 ----- RESID 106 (F): -1.975 0.355 0.502 -2.332 -0.724 -0.153 RESID 107 (D): -2.260 0.051 0.181 0.069 1.350 0.417 RESID 108 (I): 5.206 0.080 -0.784 -0.951 0.568 0.464 RESID 109 (D): -0.666 0.065 0.849 -0.505 -0.220 -0.483 RESID 110 (E): 2.850 -0.206 0.704 0.710 -0.668 -0.046 RESID 111 (A): -1.131 -0.415 -0.931 0.303 -0.315 0.314 RESID 112 (V): -2.206 -0.394 -0.418 0.745 0.469 -0.460 RESID 113 (A): 0.004 -0.107 1.327 0.610 -0.626 -0.132 RESID 114 (L): 0.825 -0.107 0.346 0.916 -0.092 0.597 RESID 115 (V): 0.476 -0.305 -0.654 0.797 -0.394 -0.517 RESID 116 (E): 0.467 -0.282 0.991 2.297 0.191 0.613 RESID 117 (R): 0.360 0.065 0.623 0.005 0.347 0.545 RESID 118 (A): 3.400 -0.833 -1.061 1.001 -0.318 0.803 RESID 119 (I): -4.542 -0.147 -0.276 -0.956 0.361 0.362 RESID 120 (S): 0.529 0.093 -0.676 -0.008 0.382 -0.545 RESID 121 (H): 0.184 0.111 -1.555 -1.773 -0.711 -0.061 RESID 122 (Y): 5.050 -0.377 -0.072 1.000 -0.585 0.337 RESID 123 (Q): 0.150 0.059 -0.504 0.628 1.529 1.008 DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 115 Average Difference: -0.283 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 129 Average Difference: -0.067 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 115 Average Difference: 0.077 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 122 Average Difference: 0.034 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 115 Average Difference: -0.168 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 115 Average Difference: -0.227 +/- 0.608 ppm