For BMRB entry 19942: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 120.715 3.095 RESID 3 (A): HA 4.209 4.209 4.282 -0.073 RESID 3 (A): C 177.476 177.476 177.523 -0.047 RESID 3 (A): CA 52.450 52.450 51.666 0.784 RESID 3 (A): CB 19.517 19.517 19.446 0.071 RESID 3 (A): H 8.387 8.387 7.798 0.589 RESID 4 (T): N 113.060 113.060 114.482 -1.422 RESID 4 (T): HA 4.621 4.621 4.721 -0.100 RESID 4 (T): C 174.426 174.426 173.950 0.476 RESID 4 (T): CA 60.020 60.020 60.490 -0.471 RESID 4 (T): CB 71.041 71.041 71.254 -0.213 RESID 4 (T): H 8.593 8.593 8.368 0.225 RESID 5 (L): N 125.889 125.889 122.417 3.472 RESID 5 (L): HA 3.436 3.436 3.996 -0.560 RESID 5 (L): C 175.432 175.432 176.338 -0.906 RESID 5 (L): CA 56.191 56.191 55.850 0.341 RESID 5 (L): CB 41.259 41.259 42.626 -1.367 RESID 5 (L): H 8.888 8.888 8.507 0.381 RESID 6 (S): N 123.564 123.564 122.429 1.135 RESID 6 (S): HA 4.574 4.574 4.365 0.209 RESID 6 (S): C 174.217 174.217 174.831 -0.614 RESID 6 (S): CA 59.688 59.688 60.068 -0.380 RESID 6 (S): CB 64.300 64.300 63.739 0.561 RESID 6 (S): H 9.155 9.155 8.879 0.276 RESID 7 (S): N 112.212 112.212 111.353 0.859 RESID 7 (S): HA 4.499 4.499 4.682 -0.183 RESID 7 (S): C 171.592 171.592 172.254 -0.662 RESID 7 (S): CA 57.676 57.676 57.371 0.305 RESID 7 (S): CB 64.795 64.795 65.469 -0.674 RESID 7 (S): H 7.913 7.913 7.720 0.193 RESID 8 (I): N 120.132 120.132 121.172 -1.040 RESID 8 (I): HA 4.661 4.661 4.289 0.372 RESID 8 (I): C 174.094 174.094 174.872 -0.778 RESID 8 (I): CA 60.317 60.317 60.217 0.100 RESID 8 (I): CB 42.926 42.926 40.116 2.810 RESID 8 (I): H 8.628 8.628 8.293 0.335 RESID 9 (S): N 120.939 120.939 124.066 -3.127 RESID 9 (S): HA 4.907 4.907 4.875 0.032 RESID 9 (S): C 173.176 173.176 172.864 0.312 RESID 9 (S): CA 56.291 56.291 57.127 -0.836 RESID 9 (S): CB 65.325 65.325 66.219 -0.894 RESID 9 (S): H 8.761 8.761 8.736 0.025 RESID 10 (I): N 126.047 126.047 123.035 3.012 RESID 10 (I): HA 5.477 5.477 4.430 1.047 RESID 10 (I): C 175.259 175.259 175.750 -0.491 RESID 10 (I): CA 59.092 59.092 60.610 -1.518 RESID 10 (I): CB 39.842 39.842 40.115 -0.273 RESID 10 (I): H 8.852 8.852 8.525 0.327 RESID 11 (S): N 122.938 122.938 123.267 -0.329 RESID 11 (S): HA 4.704 4.704 4.973 -0.269 RESID 11 (S): C 170.288 170.288 173.671 -3.383 RESID 11 (S): CA 55.401 55.401 56.276 -0.875 RESID 11 (S): CB 65.248 65.248 64.448 0.800 RESID 11 (S): H 9.108 9.108 9.155 -0.047 RESID 12 (P): HA 4.697 4.697 4.351 0.346 RESID 12 (P): C 175.467 175.467 176.680 -1.213 RESID 12 (P): CA 61.456 61.456 63.243 -1.787 RESID 12 (P): CB 34.906 34.906 32.157 2.749 RESID 13 (I): N 118.003 118.003 118.812 -0.809 RESID 13 (I): HA 4.351 4.351 4.142 0.209 RESID 13 (I): C 176.535 176.535 177.440 -0.905 RESID 13 (I): CA 61.092 61.092 60.299 0.793 RESID 13 (I): CB 39.233 39.233 38.394 0.839 RESID 13 (I): H 8.233 8.233 8.263 -0.030 RESID 14 (N): N 122.727 122.727 122.199 0.528 RESID 14 (N): HA 4.776 4.776 4.658 0.118 RESID 14 (N): C 175.286 175.286 175.621 -0.335 RESID 14 (N): CA 53.586 53.586 54.014 -0.428 RESID 14 (N): CB 37.496 37.496 38.696 -1.200 RESID 14 (N): H 8.501 8.501 8.566 -0.065 RESID 15 (T): N 114.899 114.899 112.007 2.892 RESID 15 (T): HA 4.587 4.587 4.312 0.275 RESID 15 (T): C 173.339 173.339 173.274 0.065 RESID 15 (T): CA 61.059 61.059 62.587 -1.528 RESID 15 (T): CB 69.683 69.683 68.336 1.347 RESID 15 (T): H 8.878 8.878 8.391 0.487 RESID 16 (N): N 119.994 119.994 124.366 -4.372 RESID 16 (N): HA 5.814 5.814 5.370 0.444 RESID 16 (N): C 173.995 173.995 173.565 0.430 RESID 16 (N): CA 52.386 52.386 52.252 0.134 RESID 16 (N): CB 41.379 41.379 43.296 -1.917 RESID 16 (N): H 8.293 8.293 8.054 0.239 RESID 17 (I): N 118.356 118.356 121.964 -3.608 RESID 17 (I): HA 4.723 4.723 4.404 0.319 RESID 17 (I): C 173.556 173.556 174.615 -1.059 RESID 17 (I): CA 59.491 59.491 58.164 1.327 RESID 17 (I): CB 42.437 42.437 39.951 2.486 RESID 17 (I): H 8.962 8.962 8.189 0.773 RESID 18 (N): N 122.798 122.798 122.913 -0.115 RESID 18 (N): HA 5.539 5.539 4.861 0.678 RESID 18 (N): C 176.607 176.607 177.372 -0.765 RESID 18 (N): CA 51.292 51.292 52.882 -1.590 RESID 18 (N): CB 39.343 39.343 39.177 0.166 RESID 18 (N): H 8.404 8.404 8.594 -0.190 RESID 19 (T): C 175.737 175.737 174.485 1.252 RESID 19 (T): CA 62.695 62.695 65.050 -2.355 RESID 19 (T): CB 68.758 68.758 69.071 -0.313 RESID 20 (T): N 113.750 113.750 115.437 -1.687 RESID 20 (T): HA 4.281 4.281 4.530 -0.249 RESID 20 (T): C 173.630 173.630 173.202 0.428 RESID 20 (T): CA 64.559 64.559 61.937 2.622 RESID 20 (T): CB 69.925 69.925 68.746 1.179 RESID 20 (T): H 8.400 8.400 8.081 0.319 RESID 21 (V): N 124.237 124.237 121.530 2.707 RESID 21 (V): HA 4.248 4.248 4.521 -0.273 RESID 21 (V): C 175.464 175.464 175.141 0.323 RESID 21 (V): CA 62.273 62.273 60.256 2.017 RESID 21 (V): H 7.953 7.953 7.685 0.268 RESID 22 (S): HA 5.542 5.542 4.764 0.778 RESID 22 (S): C 173.145 173.145 173.662 -0.517 RESID 22 (S): CA 58.153 58.153 57.382 0.771 RESID 22 (S): CB 64.768 64.768 64.249 0.519 RESID 23 (K): N 124.177 124.177 122.683 1.494 RESID 23 (K): HA 4.510 4.510 4.414 0.096 RESID 23 (K): C 173.847 173.847 174.108 -0.261 RESID 23 (K): CA 54.951 54.951 55.670 -0.719 RESID 23 (K): CB 36.916 36.916 35.583 1.333 RESID 23 (K): H 9.372 9.372 8.516 0.856 RESID 24 (Q): N 128.777 128.777 126.092 2.685 RESID 24 (Q): HA 3.684 3.684 4.349 -0.665 RESID 24 (Q): C 173.229 173.229 173.983 -0.754 RESID 24 (Q): CA 56.128 56.128 53.860 2.268 RESID 24 (Q): CB 29.518 29.518 31.262 -1.744 RESID 24 (Q): H 8.742 8.742 8.280 0.462 RESID 25 (F): N 128.481 128.481 118.857 9.624 RESID 25 (F): HA 5.005 5.005 4.724 0.281 RESID 25 (F): C 174.268 174.268 173.423 0.845 RESID 25 (F): CA 56.358 56.358 54.264 2.094 RESID 25 (F): CB 40.833 40.833 40.549 0.284 RESID 25 (F): H 7.728 7.728 6.444 1.284 RESID 26 (F): N 114.641 114.641 118.527 -3.886 RESID 26 (F): HA 5.527 5.527 5.119 0.408 RESID 26 (F): C 175.679 175.679 175.330 0.349 RESID 26 (F): CA 56.151 56.151 55.735 0.416 RESID 26 (F): CB 42.737 42.737 42.407 0.330 RESID 26 (F): H 9.354 9.354 7.805 1.549 RESID 27 (A): N 123.352 123.352 124.205 -0.853 RESID 27 (A): HA 5.205 5.205 5.081 0.124 RESID 27 (A): C 174.966 174.966 175.598 -0.632 RESID 27 (A): CA 49.946 49.946 50.591 -0.645 RESID 27 (A): CB 21.890 21.890 21.837 0.053 RESID 27 (A): H 8.935 8.935 9.588 -0.653 RESID 28 (V): N 122.875 122.875 123.817 -0.942 RESID 28 (V): HA 4.667 4.667 4.529 0.138 RESID 28 (V): C 177.371 177.371 174.835 2.536 RESID 28 (V): CA 61.214 61.214 60.711 0.503 RESID 28 (V): CB 34.295 34.295 34.822 -0.527 RESID 28 (V): H 8.933 8.933 8.584 0.349 RESID 29 (G): N 118.628 118.628 113.532 5.096 RESID 29 (G): C 171.637 171.637 172.339 -0.702 RESID 29 (G): CA 45.056 45.056 43.916 1.140 RESID 29 (G): H 9.852 9.852 8.285 1.567 RESID 30 (T): N 119.749 119.749 119.557 0.192 RESID 30 (T): HA 5.033 5.033 5.128 -0.095 RESID 30 (T): C 173.854 173.854 173.665 0.189 RESID 30 (T): CA 62.384 62.384 61.636 0.747 RESID 30 (T): CB 69.631 69.631 70.802 -1.171 RESID 30 (T): H 8.632 8.632 7.890 0.742 RESID 31 (Y): N 126.778 126.778 126.810 -0.032 RESID 31 (Y): HA 5.019 5.019 4.748 0.271 RESID 31 (Y): C 179.438 179.438 178.313 1.125 RESID 31 (Y): CA 58.012 58.012 58.055 -0.043 RESID 31 (Y): CB 40.870 40.870 39.444 1.426 RESID 31 (Y): H 9.411 9.411 9.241 0.170 RESID 32 (S): N 118.249 118.249 119.061 -0.812 RESID 32 (S): HA 4.112 4.112 4.180 -0.068 RESID 32 (S): C 174.175 174.175 175.198 -1.023 RESID 32 (S): CA 61.407 61.407 61.204 0.203 RESID 32 (S): CB 62.779 62.779 62.911 -0.132 RESID 32 (S): H 9.767 9.767 8.696 1.071 RESID 33 (D): N 119.614 119.614 120.247 -0.633 RESID 33 (D): HA 4.734 4.734 4.640 0.094 RESID 33 (D): C 177.097 177.097 177.154 -0.057 RESID 33 (D): CA 52.676 52.676 53.513 -0.837 RESID 33 (D): CB 40.521 40.521 40.588 -0.067 RESID 33 (D): H 7.702 7.702 7.910 -0.208 RESID 34 (G): N 108.749 108.749 107.864 0.885 RESID 34 (G): C 174.828 174.828 174.602 0.226 RESID 34 (G): CA 45.293 45.293 45.626 -0.333 RESID 34 (G): H 8.420 8.420 8.306 0.114 RESID 35 (T): N 113.544 113.544 116.760 -3.216 RESID 35 (T): HA 4.297 4.297 4.467 -0.170 RESID 35 (T): C 173.074 173.074 173.459 -0.385 RESID 35 (T): CA 62.762 62.762 62.262 0.500 RESID 35 (T): CB 71.079 71.079 70.213 0.866 RESID 35 (T): H 7.863 7.863 7.782 0.081 RESID 36 (K): N 118.248 118.248 122.441 -4.193 RESID 36 (K): HA 5.927 5.927 5.349 0.578 RESID 36 (K): C 176.847 176.847 175.322 1.525 RESID 36 (K): CA 54.531 54.531 55.102 -0.571 RESID 36 (K): CB 36.923 36.923 36.200 0.723 RESID 36 (K): H 8.374 8.374 8.476 -0.102 RESID 37 (A): N 121.621 121.621 124.826 -3.205 RESID 37 (A): HA 4.668 4.668 4.565 0.103 RESID 37 (A): C 175.556 175.556 174.670 0.886 RESID 37 (A): CA 51.377 51.377 51.833 -0.456 RESID 37 (A): CB 23.537 23.537 21.832 1.705 RESID 37 (A): H 8.892 8.892 8.461 0.431 RESID 38 (D): N 121.602 121.602 121.202 0.400 RESID 38 (D): HA 4.860 4.860 5.034 -0.174 RESID 38 (D): C 176.487 176.487 176.816 -0.329 RESID 38 (D): CA 55.234 55.234 54.029 1.205 RESID 38 (D): CB 40.775 40.775 41.089 -0.314 RESID 38 (D): H 8.983 8.983 8.500 0.483 RESID 39 (L): N 128.342 128.342 127.316 1.026 RESID 39 (L): HA 4.861 4.861 4.646 0.215 RESID 39 (L): C 177.565 177.565 178.064 -0.499 RESID 39 (L): CA 53.590 53.590 54.407 -0.817 RESID 39 (L): CB 43.933 43.933 41.958 1.975 RESID 39 (L): H 9.218 9.218 8.390 0.828 RESID 40 (T): N 122.567 122.567 117.306 5.261 RESID 40 (T): HA 4.526 4.526 4.345 0.181 RESID 40 (T): C 174.562 174.562 176.503 -1.941 RESID 40 (T): CA 69.870 69.870 68.275 1.595 RESID 40 (T): CB 69.268 69.268 69.021 0.247 RESID 40 (T): H 8.983 8.983 9.430 -0.447 RESID 41 (S): N 109.895 109.895 113.088 -3.193 RESID 41 (S): HA 4.465 4.465 4.523 -0.058 RESID 41 (S): C 174.686 174.686 175.976 -1.290 RESID 41 (S): CA 59.960 59.960 60.623 -0.663 RESID 41 (S): CB 63.643 63.643 62.935 0.708 RESID 41 (S): H 8.749 8.749 8.540 0.209 RESID 42 (S): N 117.037 117.037 117.264 -0.227 RESID 42 (S): HA 4.706 4.706 4.735 -0.029 RESID 42 (S): C 175.240 175.240 174.625 0.615 RESID 42 (S): CA 59.742 59.742 59.147 0.595 RESID 42 (S): CB 64.724 64.724 64.015 0.709 RESID 42 (S): H 8.056 8.056 8.113 -0.057 RESID 43 (V): N 113.914 113.914 118.053 -4.139 RESID 43 (V): HA 4.312 4.312 4.835 -0.523 RESID 43 (V): C 174.501 174.501 174.871 -0.370 RESID 43 (V): CA 61.072 61.072 60.304 0.768 RESID 43 (V): CB 32.398 32.398 33.444 -1.046 RESID 43 (V): H 7.498 7.498 8.173 -0.675 RESID 44 (T): N 116.194 116.194 121.751 -5.557 RESID 44 (T): HA 4.515 4.515 4.739 -0.224 RESID 44 (T): C 175.110 175.110 174.058 1.052 RESID 44 (T): CA 62.468 62.468 62.121 0.347 RESID 44 (T): CB 69.914 69.914 70.194 -0.280 RESID 44 (T): H 9.020 9.020 7.933 1.087 RESID 45 (W): N 133.716 133.716 128.277 5.439 RESID 45 (W): HA 5.384 5.384 5.022 0.362 RESID 45 (W): C 176.565 176.565 176.288 0.277 RESID 45 (W): CA 56.734 56.734 56.368 0.366 RESID 45 (W): CB 31.495 31.495 30.780 0.715 RESID 45 (W): H 9.667 9.667 8.838 0.829 RESID 46 (S): N 117.142 117.142 117.152 -0.010 RESID 46 (S): HA 4.620 4.620 4.847 -0.227 RESID 46 (S): C 171.333 171.333 172.562 -1.229 RESID 46 (S): CA 58.013 58.013 57.529 0.484 RESID 46 (S): CB 65.605 65.605 66.481 -0.876 RESID 46 (S): H 10.001 10.001 8.385 1.616 RESID 47 (S): N 112.791 112.791 116.509 -3.718 RESID 47 (S): HA 5.530 5.530 5.369 0.161 RESID 47 (S): C 176.141 176.141 175.627 0.514 RESID 47 (S): CA 53.591 53.591 55.665 -2.074 RESID 47 (S): CB 66.167 66.167 65.372 0.795 RESID 47 (S): H 8.594 8.594 8.501 0.093 RESID 48 (S): N 122.562 122.562 120.132 2.430 RESID 48 (S): HA 4.289 4.289 4.311 -0.022 RESID 48 (S): C 174.767 174.767 175.657 -0.890 RESID 48 (S): CA 60.419 60.419 60.581 -0.162 RESID 48 (S): CB 62.630 62.630 63.501 -0.871 RESID 48 (S): H 9.685 9.685 8.441 1.244 RESID 49 (N): N 118.253 118.253 121.268 -3.015 RESID 49 (N): HA 4.733 4.733 4.832 -0.099 RESID 49 (N): C 175.845 175.845 174.581 1.264 RESID 49 (N): CA 53.566 53.566 52.849 0.717 RESID 49 (N): CB 38.084 38.084 37.496 0.588 RESID 49 (N): H 8.006 8.006 7.717 0.289 RESID 50 (Q): HA 4.544 4.544 4.497 0.047 RESID 50 (Q): C 175.944 175.944 176.821 -0.877 RESID 50 (Q): CA 57.462 57.462 57.705 -0.243 RESID 50 (Q): CB 28.913 28.913 29.257 -0.344 RESID 51 (S): N 113.229 113.229 113.400 -0.171 RESID 51 (S): HA 4.302 4.302 4.271 0.031 RESID 51 (S): C 173.524 173.524 175.080 -1.556 RESID 51 (S): CA 59.973 59.973 60.979 -1.006 RESID 51 (S): CB 62.832 62.832 62.878 -0.046 RESID 51 (S): H 8.205 8.205 8.389 -0.184 RESID 52 (Q): N 116.510 116.510 116.945 -0.435 RESID 52 (Q): HA 4.558 4.558 4.413 0.145 RESID 52 (Q): C 176.697 176.697 173.785 2.912 RESID 52 (Q): CA 56.116 56.116 55.511 0.605 RESID 52 (Q): CB 29.584 29.584 29.329 0.255 RESID 52 (Q): H 7.277 7.277 8.442 -1.165 RESID 53 (A): N 119.325 119.325 119.584 -0.259 RESID 53 (A): HA 4.908 4.908 4.729 0.179 RESID 53 (A): C 174.225 174.225 175.100 -0.875 RESID 53 (A): CA 52.378 52.378 51.681 0.697 RESID 53 (A): CB 22.096 22.096 22.256 -0.161 RESID 53 (A): H 8.150 8.150 6.976 1.174 RESID 54 (K): N 120.764 120.764 121.811 -1.047 RESID 54 (K): HA 4.909 4.909 4.842 0.067 RESID 54 (K): C 173.892 173.892 174.996 -1.104 RESID 54 (K): CA 53.762 53.762 55.272 -1.510 RESID 54 (K): CB 36.108 36.108 36.215 -0.107 RESID 54 (K): H 8.397 8.397 7.984 0.413 RESID 55 (V): N 118.409 118.409 124.180 -5.771 RESID 55 (V): HA 4.933 4.933 4.403 0.530 RESID 55 (V): C 172.770 172.770 175.714 -2.944 RESID 55 (V): CA 58.070 58.070 62.008 -3.938 RESID 55 (V): CB 34.874 34.874 32.856 2.018 RESID 55 (V): H 8.748 8.748 8.590 0.158 RESID 56 (S): N 119.976 119.976 125.323 -5.347 RESID 56 (S): HA 4.364 4.364 4.734 -0.370 RESID 56 (S): C 174.635 174.635 172.722 1.913 RESID 56 (S): CA 57.399 57.399 57.960 -0.561 RESID 56 (S): CB 63.633 63.633 64.704 -1.071 RESID 56 (S): H 7.851 7.851 8.666 -0.815 RESID 57 (N): N 124.627 124.627 121.878 2.749 RESID 57 (N): HA 5.257 5.257 4.832 0.425 RESID 57 (N): C 174.450 174.450 174.053 0.397 RESID 57 (N): CA 53.388 53.388 52.457 0.931 RESID 57 (N): CB 41.530 41.530 39.779 1.751 RESID 57 (N): H 9.190 9.190 8.342 0.848 RESID 58 (A): N 127.007 127.007 124.517 2.490 RESID 58 (A): HA 4.338 4.338 4.560 -0.222 RESID 58 (A): C 178.628 178.628 178.145 0.483 RESID 58 (A): CA 52.228 52.228 51.311 0.917 RESID 58 (A): CB 18.910 18.910 20.248 -1.338 RESID 58 (A): H 8.121 8.121 8.638 -0.517 RESID 59 (S): N 116.407 116.407 113.759 2.648 RESID 59 (S): HA 4.888 4.888 4.212 0.676 RESID 59 (S): C 176.729 176.729 175.444 1.285 RESID 59 (S): CA 62.500 62.500 61.191 1.309 RESID 59 (S): CB 63.113 63.113 63.133 -0.020 RESID 59 (S): H 8.767 8.767 8.620 0.147 RESID 60 (E): N 117.093 117.093 118.816 -1.723 RESID 60 (E): HA 4.232 4.232 4.307 -0.075 RESID 60 (E): C 177.467 177.467 177.214 0.253 RESID 60 (E): CA 58.716 58.716 57.208 1.508 RESID 60 (E): CB 29.611 29.611 29.851 -0.240 RESID 60 (E): H 9.190 9.190 8.609 0.581 RESID 61 (T): N 107.270 107.270 108.549 -1.279 RESID 61 (T): HA 4.820 4.820 4.513 0.307 RESID 61 (T): C 173.068 173.068 174.926 -1.858 RESID 61 (T): CA 59.191 59.191 61.177 -1.986 RESID 61 (T): CB 69.219 69.219 69.996 -0.777 RESID 61 (T): H 7.369 7.369 7.673 -0.304 RESID 62 (K): N 122.917 122.917 123.194 -0.277 RESID 62 (K): HA 3.686 3.686 4.128 -0.442 RESID 62 (K): C 178.225 178.225 176.766 1.459 RESID 62 (K): CA 58.121 58.121 58.254 -0.133 RESID 62 (K): CB 33.290 33.290 32.624 0.666 RESID 62 (K): H 6.924 6.924 7.660 -0.737 RESID 63 (G): N 111.784 111.784 109.535 2.249 RESID 63 (G): C 171.831 171.831 172.273 -0.442 RESID 63 (G): CA 44.355 44.355 44.464 -0.109 RESID 63 (G): H 7.966 7.966 8.600 -0.634 RESID 64 (L): N 120.854 120.854 120.811 0.043 RESID 64 (L): HA 4.060 4.060 4.330 -0.270 RESID 64 (L): C 176.666 176.666 174.154 2.512 RESID 64 (L): CA 55.563 55.563 54.021 1.542 RESID 64 (L): CB 43.073 43.073 44.441 -1.368 RESID 64 (L): H 7.785 7.785 7.503 0.282 RESID 65 (V): N 135.184 135.184 126.478 8.706 RESID 65 (V): HA 4.636 4.636 4.392 0.244 RESID 65 (V): C 174.956 174.956 174.580 0.376 RESID 65 (V): CA 61.323 61.323 61.204 0.119 RESID 65 (V): CB 32.996 32.996 35.962 -2.966 RESID 65 (V): H 8.973 8.973 8.097 0.876 RESID 66 (T): N 121.955 121.955 123.055 -1.100 RESID 66 (T): HA 4.774 4.774 4.648 0.126 RESID 66 (T): C 174.266 174.266 173.425 0.841 RESID 66 (T): CA 61.225 61.225 62.115 -0.890 RESID 66 (T): CB 71.190 71.190 70.424 0.766 RESID 66 (T): H 8.947 8.947 8.205 0.742 RESID 67 (G): N 114.304 114.304 114.130 0.174 RESID 67 (G): C 172.326 172.326 174.180 -1.854 RESID 67 (G): CA 46.232 46.232 44.307 1.925 RESID 67 (G): H 9.201 9.201 8.248 0.953 RESID 68 (I): N 126.492 126.492 126.395 0.097 RESID 68 (I): HA 4.123 4.123 3.892 0.231 RESID 68 (I): C 175.021 175.021 175.899 -0.878 RESID 68 (I): CA 61.608 61.608 63.596 -1.988 RESID 68 (I): CB 39.154 39.154 38.566 0.588 RESID 68 (I): H 8.927 8.927 8.019 0.908 RESID 69 (A): N 122.378 122.378 120.370 2.008 RESID 69 (A): HA 4.395 4.395 4.470 -0.075 RESID 69 (A): C 174.111 174.111 175.310 -1.199 RESID 69 (A): CA 51.859 51.859 52.491 -0.632 RESID 69 (A): CB 22.057 22.057 20.162 1.895 RESID 69 (A): H 8.413 8.413 7.537 0.876 RESID 70 (S): N 110.668 110.668 116.871 -6.203 RESID 70 (S): HA 4.013 4.013 4.506 -0.493 RESID 70 (S): C 174.180 174.180 176.092 -1.912 RESID 70 (S): CA 58.620 58.620 58.123 0.497 RESID 70 (S): CB 64.114 64.114 64.824 -0.710 RESID 70 (S): H 8.109 8.109 8.315 -0.206 RESID 71 (G): N 108.506 108.506 111.937 -3.431 RESID 71 (G): C 170.868 170.868 173.298 -2.430 RESID 71 (G): CA 44.343 44.343 46.278 -1.935 RESID 71 (G): H 8.055 8.055 8.485 -0.430 RESID 72 (N): N 116.234 116.234 119.149 -2.915 RESID 72 (N): HA 4.892 4.892 5.151 -0.259 RESID 72 (N): C 171.109 171.109 172.757 -1.648 RESID 72 (N): CA 51.409 51.409 52.008 -0.599 RESID 72 (N): CB 39.972 39.972 41.108 -1.136 RESID 72 (N): H 8.238 8.238 7.945 0.293 RESID 73 (P): C 173.522 173.522 175.688 -2.166 RESID 73 (P): CA 63.322 63.322 62.554 0.767 RESID 73 (P): CB 32.053 32.053 33.002 -0.949 RESID 74 (T): N 115.192 115.192 118.377 -3.185 RESID 74 (T): HA 4.399 4.399 4.667 -0.268 RESID 74 (T): C 173.467 173.467 173.518 -0.051 RESID 74 (T): CA 61.852 61.852 62.127 -0.275 RESID 74 (T): CB 70.609 70.609 70.833 -0.224 RESID 74 (T): H 8.775 8.775 8.402 0.373 RESID 75 (I): HA 4.883 4.883 4.940 -0.057 RESID 75 (I): CA 61.787 61.787 58.670 3.117 RESID 75 (I): CB 36.867 36.867 38.161 -1.294 RESID 76 (I): N 126.694 126.694 127.498 -0.804 RESID 76 (I): HA 4.675 4.675 4.332 0.343 RESID 76 (I): C 173.870 173.870 174.312 -0.442 RESID 76 (I): CA 60.543 60.543 60.063 0.480 RESID 76 (I): CB 40.920 40.920 40.114 0.806 RESID 76 (I): H 8.982 8.982 8.672 0.310 RESID 77 (A): N 126.455 126.455 130.617 -4.162 RESID 77 (A): HA 4.499 4.499 4.838 -0.339 RESID 77 (A): C 175.857 175.857 175.931 -0.074 RESID 77 (A): CA 49.793 49.793 49.781 0.012 RESID 77 (A): CB 21.672 21.672 21.107 0.565 RESID 77 (A): H 8.431 8.431 8.642 -0.211 RESID 78 (T): N 116.767 116.767 121.481 -4.714 RESID 78 (T): HA 4.849 4.849 4.536 0.313 RESID 78 (T): C 173.211 173.211 172.466 0.745 RESID 78 (T): CA 61.343 61.343 62.134 -0.791 RESID 78 (T): CB 71.627 71.627 70.868 0.759 RESID 78 (T): H 8.135 8.135 8.055 0.080 RESID 79 (Y): N 127.950 127.950 129.237 -1.287 RESID 79 (Y): HA 4.629 4.629 4.726 -0.097 RESID 79 (Y): C 174.921 174.921 175.188 -0.267 RESID 79 (Y): CA 57.506 57.506 56.361 1.145 RESID 79 (Y): CB 40.572 40.572 40.281 0.291 RESID 79 (Y): H 9.136 9.136 8.962 0.174 RESID 80 (G): N 118.393 118.393 116.240 2.153 RESID 80 (G): C 174.902 174.902 174.236 0.666 RESID 80 (G): CA 46.869 46.869 46.220 0.649 RESID 80 (G): H 8.786 8.786 8.095 0.691 RESID 81 (S): N 113.872 113.872 118.599 -4.727 RESID 81 (S): HA 4.348 4.348 4.513 -0.165 RESID 81 (S): C 173.279 173.279 173.803 -0.524 RESID 81 (S): CA 58.658 58.658 58.886 -0.228 RESID 81 (S): CB 63.490 63.490 64.002 -0.512 RESID 81 (S): H 7.878 7.878 8.248 -0.370 RESID 82 (V): N 124.320 124.320 123.821 0.499 RESID 82 (V): HA 4.249 4.249 4.351 -0.102 RESID 82 (V): C 173.455 173.455 173.873 -0.418 RESID 82 (V): CA 61.652 61.652 61.786 -0.134 RESID 82 (V): CB 33.466 33.466 34.764 -1.298 RESID 82 (V): H 7.845 7.845 7.911 -0.066 RESID 83 (S): N 119.056 119.056 120.562 -1.506 RESID 83 (S): HA 5.507 5.507 5.046 0.461 RESID 83 (S): C 173.841 173.841 173.471 0.370 RESID 83 (S): CA 56.624 56.624 56.818 -0.194 RESID 83 (S): CB 66.733 66.733 66.714 0.019 RESID 83 (S): H 8.549 8.549 8.391 0.158 RESID 84 (G): N 111.431 111.431 109.165 2.266 RESID 84 (G): C 171.253 171.253 172.257 -1.004 RESID 84 (G): CA 44.283 44.283 44.344 -0.061 RESID 84 (G): H 8.957 8.957 8.675 0.282 RESID 85 (N): N 114.909 114.909 120.243 -5.334 RESID 85 (N): HA 5.899 5.899 5.041 0.858 RESID 85 (N): C 174.553 174.553 174.432 0.121 RESID 85 (N): CA 52.794 52.794 52.855 -0.061 RESID 85 (N): CB 43.146 43.146 41.062 2.084 RESID 85 (N): H 8.752 8.752 8.571 0.181 RESID 86 (T): N 114.501 114.501 117.418 -2.917 RESID 86 (T): HA 4.677 4.677 4.622 0.055 RESID 86 (T): C 170.890 170.890 172.632 -1.742 RESID 86 (T): CA 61.715 61.715 60.634 1.081 RESID 86 (T): CB 70.636 70.636 70.624 0.012 RESID 86 (T): H 8.922 8.922 8.264 0.658 RESID 87 (I): N 125.857 125.857 124.454 1.403 RESID 87 (I): HA 4.542 4.542 4.176 0.366 RESID 87 (I): C 175.495 175.495 174.944 0.551 RESID 87 (I): CA 61.243 61.243 60.417 0.826 RESID 87 (I): CB 39.423 39.423 39.194 0.229 RESID 87 (I): H 8.020 8.020 8.250 -0.230 RESID 88 (L): N 129.304 129.304 130.158 -0.854 RESID 88 (L): HA 4.683 4.683 4.667 0.016 RESID 88 (L): C 174.979 174.979 176.007 -1.028 RESID 88 (L): CA 53.738 53.738 53.707 0.031 RESID 88 (L): CB 45.636 45.636 43.855 1.781 RESID 88 (L): H 8.797 8.797 8.259 0.538 RESID 89 (T): N 117.751 117.751 117.977 -0.226 RESID 89 (T): HA 4.749 4.749 4.475 0.274 RESID 89 (T): C 173.269 173.269 173.530 -0.261 RESID 89 (T): CA 62.794 62.794 61.670 1.123 RESID 89 (T): CB 70.202 70.202 70.050 0.152 RESID 89 (T): H 7.882 7.882 8.482 -0.600 RESID 90 (V): N 127.485 127.485 124.467 3.018 RESID 90 (V): HA 4.837 4.837 4.053 0.784 RESID 90 (V): C 176.460 176.460 174.741 1.719 RESID 90 (V): CA 60.411 60.411 62.571 -2.160 RESID 90 (V): CB 31.659 31.659 30.903 0.756 RESID 90 (V): H 9.139 9.139 8.200 0.939 RESID 91 (N): N 126.674 126.674 126.562 0.112 RESID 91 (N): HA 4.839 4.839 4.928 -0.089 RESID 91 (N): C 174.311 174.311 173.451 0.860 RESID 91 (N): CA 52.779 52.779 52.232 0.547 RESID 91 (N): CB 40.777 40.777 41.935 -1.158 RESID 91 (N): H 8.992 8.992 8.248 0.744 RESID 92 (K): N 122.622 122.622 123.620 -0.998 RESID 92 (K): HA 4.418 4.418 4.785 -0.367 RESID 92 (K): C 176.757 176.757 177.624 -0.867 RESID 92 (K): CA 56.470 56.470 55.538 0.932 RESID 92 (K): CB 33.302 33.302 33.099 0.203 RESID 92 (K): H 8.556 8.556 8.269 0.287 RESID 93 (T): N 119.358 119.358 112.735 6.623 RESID 93 (T): HA 4.315 4.315 4.141 0.174 RESID 93 (T): C 174.018 174.018 174.584 -0.566 RESID 93 (T): CA 62.060 62.060 63.659 -1.599 RESID 93 (T): CB 69.715 69.715 69.210 0.505 RESID 93 (T): H 8.439 8.439 8.519 -0.080 RESID 94 (D): N 124.142 124.142 119.318 4.824 RESID 94 (D): HA 4.665 4.665 4.706 -0.041 RESID 94 (D): C 175.464 175.464 175.240 0.224 RESID 94 (D): CA 54.515 54.515 52.843 1.672 RESID 94 (D): CB 41.117 41.117 41.891 -0.774 RESID 94 (D): H 8.583 8.583 7.633 0.950 N HA C CA CB H RESID 4 (T): -1.422 -0.100 0.476 -0.471 -0.213 0.225 RESID 5 (L): 3.472 -0.560 -0.906 0.341 -1.367 0.381 RESID 6 (S): 1.135 0.209 -0.614 -0.380 0.561 0.276 RESID 7 (S): 0.859 -0.183 -0.662 0.305 -0.674 0.193 RESID 8 (I): -1.040 0.372 -0.778 0.100 2.810 0.335 RESID 9 (S): -3.127 0.032 0.312 -0.836 -0.894 0.025 RESID 10 (I): 3.012 1.047 -0.491 -1.518 -0.273 0.327 RESID 11 (S): -0.329 -0.269 -3.383 -0.875 0.800 -0.047 RESID 12 (P): ----- 0.346 -1.213 -1.787 2.749 ----- RESID 13 (I): -0.809 0.209 -0.905 0.793 0.839 -0.030 RESID 14 (N): 0.528 0.118 -0.335 -0.428 -1.200 -0.065 RESID 15 (T): 2.892 0.275 0.065 -1.528 1.347 0.487 RESID 16 (N): -4.372 0.444 0.430 0.134 -1.917 0.239 RESID 17 (I): -3.608 0.319 -1.059 1.327 2.486 0.773 RESID 18 (N): -0.115 0.678 -0.765 -1.590 0.166 -0.190 RESID 19 (T): ----- ----- 1.252 -2.355 -0.313 ----- RESID 20 (T): -1.687 -0.249 0.428 2.622 1.179 0.319 RESID 21 (V): 2.707 -0.273 0.323 2.017 ----- 0.268 RESID 22 (S): ----- 0.778 -0.517 0.771 0.519 ----- RESID 23 (K): 1.494 0.096 -0.261 -0.719 1.333 0.856 RESID 24 (Q): 2.685 -0.665 -0.754 2.268 -1.744 0.462 RESID 25 (F): 9.624 0.281 0.845 2.094 0.284 1.284 RESID 26 (F): -3.886 0.408 0.349 0.416 0.330 1.549 RESID 27 (A): -0.853 0.124 -0.632 -0.645 0.053 -0.653 RESID 28 (V): -0.942 0.138 2.536 0.503 -0.527 0.349 RESID 29 (G): 5.096 ----- -0.702 1.140 ----- 1.567 RESID 30 (T): 0.192 -0.095 0.189 0.747 -1.171 0.742 RESID 31 (Y): -0.032 0.271 1.125 -0.043 1.426 0.170 RESID 32 (S): -0.812 -0.068 -1.023 0.203 -0.132 1.071 RESID 33 (D): -0.633 0.094 -0.057 -0.837 -0.067 -0.208 RESID 34 (G): 0.885 ----- 0.226 -0.333 ----- 0.114 RESID 35 (T): -3.216 -0.170 -0.385 0.500 0.866 0.081 RESID 36 (K): -4.193 0.578 1.525 -0.571 0.723 -0.102 RESID 37 (A): -3.205 0.103 0.886 -0.456 1.705 0.431 RESID 38 (D): 0.400 -0.174 -0.329 1.205 -0.314 0.483 RESID 39 (L): 1.026 0.215 -0.499 -0.817 1.975 0.828 RESID 40 (T): 5.261 0.181 -1.941 1.595 0.247 -0.447 RESID 41 (S): -3.193 -0.058 -1.290 -0.663 0.708 0.209 RESID 42 (S): -0.227 -0.029 0.615 0.595 0.709 -0.057 RESID 43 (V): -4.139 -0.523 -0.370 0.768 -1.046 -0.675 RESID 44 (T): -5.557 -0.224 1.052 0.347 -0.280 1.087 RESID 45 (W): 5.439 0.362 0.277 0.366 0.715 0.829 RESID 46 (S): -0.010 -0.227 -1.229 0.484 -0.876 1.616 RESID 47 (S): -3.718 0.161 0.514 -2.074 0.795 0.093 RESID 48 (S): 2.430 -0.022 -0.890 -0.162 -0.871 1.244 RESID 49 (N): -3.015 -0.099 1.264 0.717 0.588 0.289 RESID 50 (Q): ----- 0.047 -0.877 -0.243 -0.344 ----- RESID 51 (S): -0.171 0.031 -1.556 -1.006 -0.046 -0.184 RESID 52 (Q): -0.435 0.145 2.912 0.605 0.255 -1.165 RESID 53 (A): -0.259 0.179 -0.875 0.697 -0.161 1.174 RESID 54 (K): -1.047 0.067 -1.104 -1.510 -0.107 0.413 RESID 55 (V): -5.771 0.530 -2.944 -3.938 2.018 0.158 RESID 56 (S): -5.347 -0.370 1.913 -0.561 -1.071 -0.815 RESID 57 (N): 2.749 0.425 0.397 0.931 1.751 0.848 RESID 58 (A): 2.490 -0.222 0.483 0.917 -1.338 -0.517 RESID 59 (S): 2.648 0.676 1.285 1.309 -0.020 0.147 RESID 60 (E): -1.723 -0.075 0.253 1.508 -0.240 0.581 RESID 61 (T): -1.279 0.307 -1.858 -1.986 -0.777 -0.304 RESID 62 (K): -0.277 -0.442 1.459 -0.133 0.666 -0.737 RESID 63 (G): 2.249 ----- -0.442 -0.109 ----- -0.634 RESID 64 (L): 0.043 -0.270 2.512 1.542 -1.368 0.282 RESID 65 (V): 8.706 0.244 0.376 0.119 -2.966 0.876 RESID 66 (T): -1.100 0.126 0.841 -0.890 0.766 0.742 RESID 67 (G): 0.174 ----- -1.854 1.925 ----- 0.953 RESID 68 (I): 0.097 0.231 -0.878 -1.988 0.588 0.908 RESID 69 (A): 2.008 -0.075 -1.199 -0.632 1.895 0.876 RESID 70 (S): -6.203 -0.493 -1.912 0.497 -0.710 -0.206 RESID 71 (G): -3.431 ----- -2.430 -1.935 ----- -0.430 RESID 72 (N): -2.915 -0.259 -1.648 -0.599 -1.136 0.293 RESID 73 (P): ----- ----- -2.166 0.767 -0.949 ----- RESID 74 (T): -3.185 -0.268 -0.051 -0.275 -0.224 0.373 RESID 75 (I): ----- -0.057 ----- 3.117 -1.294 ----- RESID 76 (I): -0.804 0.343 -0.442 0.480 0.806 0.310 RESID 77 (A): -4.162 -0.339 -0.074 0.012 0.565 -0.211 RESID 78 (T): -4.714 0.313 0.745 -0.791 0.759 0.080 RESID 79 (Y): -1.287 -0.097 -0.267 1.145 0.291 0.174 RESID 80 (G): 2.153 ----- 0.666 0.649 ----- 0.691 RESID 81 (S): -4.727 -0.165 -0.524 -0.228 -0.512 -0.370 RESID 82 (V): 0.499 -0.102 -0.418 -0.134 -1.298 -0.066 RESID 83 (S): -1.506 0.461 0.370 -0.194 0.019 0.158 RESID 84 (G): 2.266 ----- -1.004 -0.061 ----- 0.282 RESID 85 (N): -5.334 0.858 0.121 -0.061 2.084 0.181 RESID 86 (T): -2.917 0.055 -1.742 1.081 0.012 0.658 RESID 87 (I): 1.403 0.366 0.551 0.826 0.229 -0.230 RESID 88 (L): -0.854 0.016 -1.028 0.031 1.781 0.538 RESID 89 (T): -0.226 0.274 -0.261 1.123 0.152 -0.600 RESID 90 (V): 3.018 0.784 1.719 -2.160 0.756 0.939 RESID 91 (N): 0.112 -0.089 0.860 0.547 -1.158 0.744 RESID 92 (K): -0.998 -0.367 -0.867 0.932 0.203 0.287 RESID 93 (T): 6.623 0.174 -0.566 -1.599 0.505 -0.080 RESID 94 (D): 4.824 -0.041 0.224 1.672 -0.774 0.950 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 86 Average Difference: 0.239 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 97 Average Difference: -0.036 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 91 Average Difference: 0.205 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 92 Average Difference: -0.059 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 84 Average Difference: -0.139 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 86 Average Difference: -0.295 +/- 0.564 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 119.155 4.655 RESID 3 (A): HA 4.209 4.209 4.026 0.183 RESID 3 (A): C 177.476 177.476 176.900 0.576 RESID 3 (A): CA 52.450 52.450 52.870 -0.420 RESID 3 (A): CB 19.517 19.517 18.629 0.888 RESID 3 (A): H 8.387 8.387 7.859 0.528 RESID 4 (T): N 113.060 113.060 110.893 2.167 RESID 4 (T): HA 4.621 4.621 4.602 0.019 RESID 4 (T): C 174.426 174.426 173.737 0.689 RESID 4 (T): CA 60.020 60.020 60.435 -0.415 RESID 4 (T): CB 71.041 71.041 71.486 -0.445 RESID 4 (T): H 8.593 8.593 8.398 0.195 RESID 5 (L): N 125.889 125.889 122.673 3.216 RESID 5 (L): HA 3.436 3.436 4.291 -0.855 RESID 5 (L): C 175.432 175.432 175.803 -0.371 RESID 5 (L): CA 56.191 56.191 55.132 1.059 RESID 5 (L): CB 41.259 41.259 41.563 -0.304 RESID 5 (L): H 8.888 8.888 8.536 0.352 RESID 6 (S): N 123.564 123.564 122.706 0.858 RESID 6 (S): HA 4.574 4.574 4.426 0.148 RESID 6 (S): C 174.217 174.217 174.705 -0.488 RESID 6 (S): CA 59.688 59.688 59.886 -0.198 RESID 6 (S): CB 64.300 64.300 64.345 -0.045 RESID 6 (S): H 9.155 9.155 8.730 0.425 RESID 7 (S): N 112.212 112.212 111.776 0.436 RESID 7 (S): HA 4.499 4.499 4.717 -0.218 RESID 7 (S): C 171.592 171.592 172.109 -0.517 RESID 7 (S): CA 57.676 57.676 57.490 0.186 RESID 7 (S): CB 64.795 64.795 65.647 -0.852 RESID 7 (S): H 7.913 7.913 7.763 0.150 RESID 8 (I): N 120.132 120.132 122.131 -1.999 RESID 8 (I): HA 4.661 4.661 4.557 0.104 RESID 8 (I): C 174.094 174.094 174.668 -0.574 RESID 8 (I): CA 60.317 60.317 60.071 0.246 RESID 8 (I): CB 42.926 42.926 40.870 2.056 RESID 8 (I): H 8.628 8.628 8.270 0.358 RESID 9 (S): N 120.939 120.939 124.081 -3.142 RESID 9 (S): HA 4.907 4.907 4.863 0.044 RESID 9 (S): C 173.176 173.176 173.533 -0.357 RESID 9 (S): CA 56.291 56.291 56.611 -0.320 RESID 9 (S): CB 65.325 65.325 66.358 -1.033 RESID 9 (S): H 8.761 8.761 9.116 -0.355 RESID 10 (I): N 126.047 126.047 122.398 3.649 RESID 10 (I): HA 5.477 5.477 4.556 0.920 RESID 10 (I): C 175.259 175.259 176.371 -1.112 RESID 10 (I): CA 59.092 59.092 59.225 -0.133 RESID 10 (I): CB 39.842 39.842 38.109 1.733 RESID 10 (I): H 8.852 8.852 8.514 0.338 RESID 11 (S): N 122.938 122.938 122.316 0.622 RESID 11 (S): HA 4.704 4.704 4.923 -0.219 RESID 11 (S): C 170.288 170.288 172.980 -2.692 RESID 11 (S): CA 55.401 55.401 56.490 -1.089 RESID 11 (S): CB 65.248 65.248 64.054 1.194 RESID 11 (S): H 9.108 9.108 8.900 0.208 RESID 12 (P): HA 4.697 4.697 4.306 0.391 RESID 12 (P): C 175.467 175.467 175.929 -0.462 RESID 12 (P): CA 61.456 61.456 63.977 -2.521 RESID 12 (P): CB 34.906 34.906 31.903 3.003 RESID 13 (I): N 118.003 118.003 118.787 -0.784 RESID 13 (I): HA 4.351 4.351 4.109 0.242 RESID 13 (I): C 176.535 176.535 177.254 -0.719 RESID 13 (I): CA 61.092 61.092 60.152 0.940 RESID 13 (I): CB 39.233 39.233 37.811 1.422 RESID 13 (I): H 8.233 8.233 8.524 -0.291 RESID 14 (N): N 122.727 122.727 120.798 1.929 RESID 14 (N): HA 4.776 4.776 4.497 0.279 RESID 14 (N): C 175.286 175.286 175.699 -0.413 RESID 14 (N): CA 53.586 53.586 54.903 -1.317 RESID 14 (N): CB 37.496 37.496 38.337 -0.841 RESID 14 (N): H 8.501 8.501 8.611 -0.110 RESID 15 (T): N 114.899 114.899 113.625 1.274 RESID 15 (T): HA 4.587 4.587 4.573 0.014 RESID 15 (T): C 173.339 173.339 172.508 0.831 RESID 15 (T): CA 61.059 61.059 62.035 -0.976 RESID 15 (T): CB 69.683 69.683 69.028 0.655 RESID 15 (T): H 8.878 8.878 7.956 0.922 RESID 16 (N): N 119.994 119.994 125.495 -5.501 RESID 16 (N): HA 5.814 5.814 5.394 0.420 RESID 16 (N): C 173.995 173.995 173.372 0.623 RESID 16 (N): CA 52.386 52.386 52.517 -0.131 RESID 16 (N): CB 41.379 41.379 42.823 -1.444 RESID 16 (N): H 8.293 8.293 8.166 0.127 RESID 17 (I): N 118.356 118.356 121.475 -3.119 RESID 17 (I): HA 4.723 4.723 4.441 0.282 RESID 17 (I): C 173.556 173.556 174.660 -1.104 RESID 17 (I): CA 59.491 59.491 58.158 1.333 RESID 17 (I): CB 42.437 42.437 39.691 2.746 RESID 17 (I): H 8.962 8.962 8.184 0.778 RESID 18 (N): N 122.798 122.798 123.794 -0.996 RESID 18 (N): HA 5.539 5.539 4.850 0.689 RESID 18 (N): C 176.607 176.607 177.394 -0.787 RESID 18 (N): CA 51.292 51.292 52.745 -1.453 RESID 18 (N): CB 39.343 39.343 39.203 0.140 RESID 18 (N): H 8.404 8.404 8.598 -0.194 RESID 19 (T): C 175.737 175.737 174.560 1.177 RESID 19 (T): CA 62.695 62.695 65.297 -2.602 RESID 19 (T): CB 68.758 68.758 68.842 -0.084 RESID 20 (T): N 113.750 113.750 112.338 1.412 RESID 20 (T): HA 4.281 4.281 4.770 -0.489 RESID 20 (T): C 173.630 173.630 173.725 -0.095 RESID 20 (T): CA 64.559 64.559 60.375 4.184 RESID 20 (T): CB 69.925 69.925 69.623 0.302 RESID 20 (T): H 8.400 8.400 7.846 0.554 RESID 21 (V): N 124.237 124.237 121.105 3.132 RESID 21 (V): HA 4.248 4.248 4.379 -0.131 RESID 21 (V): C 175.464 175.464 174.861 0.603 RESID 21 (V): CA 62.273 62.273 60.413 1.860 RESID 21 (V): H 7.953 7.953 7.675 0.278 RESID 22 (S): HA 5.542 5.542 4.613 0.929 RESID 22 (S): C 173.145 173.145 173.656 -0.511 RESID 22 (S): CA 58.153 58.153 58.617 -0.465 RESID 22 (S): CB 64.768 64.768 63.867 0.901 RESID 23 (K): N 124.177 124.177 125.336 -1.159 RESID 23 (K): HA 4.510 4.510 4.452 0.058 RESID 23 (K): C 173.847 173.847 173.923 -0.076 RESID 23 (K): CA 54.951 54.951 55.369 -0.418 RESID 23 (K): CB 36.916 36.916 35.195 1.721 RESID 23 (K): H 9.372 9.372 8.295 1.077 RESID 24 (Q): N 128.777 128.777 125.877 2.900 RESID 24 (Q): HA 3.684 3.684 4.256 -0.572 RESID 24 (Q): C 173.229 173.229 174.076 -0.847 RESID 24 (Q): CA 56.128 56.128 54.026 2.102 RESID 24 (Q): CB 29.518 29.518 31.174 -1.655 RESID 24 (Q): H 8.742 8.742 8.287 0.455 RESID 25 (F): N 128.481 128.481 118.867 9.614 RESID 25 (F): HA 5.005 5.005 4.531 0.474 RESID 25 (F): C 174.268 174.268 173.419 0.849 RESID 25 (F): CA 56.358 56.358 54.526 1.832 RESID 25 (F): CB 40.833 40.833 40.374 0.459 RESID 25 (F): H 7.728 7.728 6.351 1.377 RESID 26 (F): N 114.641 114.641 118.290 -3.649 RESID 26 (F): HA 5.527 5.527 5.142 0.385 RESID 26 (F): C 175.679 175.679 175.415 0.264 RESID 26 (F): CA 56.151 56.151 55.724 0.427 RESID 26 (F): CB 42.737 42.737 42.386 0.351 RESID 26 (F): H 9.354 9.354 7.809 1.545 RESID 27 (A): N 123.352 123.352 123.658 -0.306 RESID 27 (A): HA 5.205 5.205 5.052 0.153 RESID 27 (A): C 174.966 174.966 175.552 -0.586 RESID 27 (A): CA 49.946 49.946 50.821 -0.875 RESID 27 (A): CB 21.890 21.890 21.900 -0.010 RESID 27 (A): H 8.935 8.935 9.711 -0.776 RESID 28 (V): N 122.875 122.875 123.603 -0.728 RESID 28 (V): HA 4.667 4.667 4.602 0.065 RESID 28 (V): C 177.371 177.371 174.885 2.486 RESID 28 (V): CA 61.214 61.214 60.437 0.777 RESID 28 (V): CB 34.295 34.295 34.888 -0.593 RESID 28 (V): H 8.933 8.933 8.698 0.235 RESID 29 (G): N 118.628 118.628 113.519 5.109 RESID 29 (G): C 171.637 171.637 172.002 -0.365 RESID 29 (G): CA 45.056 45.056 43.809 1.248 RESID 29 (G): H 9.852 9.852 8.281 1.571 RESID 30 (T): N 119.749 119.749 119.581 0.168 RESID 30 (T): HA 5.033 5.033 5.233 -0.200 RESID 30 (T): C 173.854 173.854 173.728 0.126 RESID 30 (T): CA 62.384 62.384 61.345 1.039 RESID 30 (T): CB 69.631 69.631 71.255 -1.624 RESID 30 (T): H 8.632 8.632 8.373 0.259 RESID 31 (Y): N 126.778 126.778 126.039 0.739 RESID 31 (Y): HA 5.019 5.019 4.981 0.038 RESID 31 (Y): C 179.438 179.438 178.149 1.289 RESID 31 (Y): CA 58.012 58.012 58.033 -0.021 RESID 31 (Y): CB 40.870 40.870 39.632 1.238 RESID 31 (Y): H 9.411 9.411 9.070 0.341 RESID 32 (S): N 118.249 118.249 117.801 0.448 RESID 32 (S): HA 4.112 4.112 4.266 -0.154 RESID 32 (S): C 174.175 174.175 175.272 -1.097 RESID 32 (S): CA 61.407 61.407 60.936 0.471 RESID 32 (S): CB 62.779 62.779 62.955 -0.176 RESID 32 (S): H 9.767 9.767 8.757 1.010 RESID 33 (D): N 119.614 119.614 120.275 -0.661 RESID 33 (D): HA 4.734 4.734 4.688 0.046 RESID 33 (D): C 177.097 177.097 177.180 -0.083 RESID 33 (D): CA 52.676 52.676 54.227 -1.551 RESID 33 (D): CB 40.521 40.521 40.045 0.476 RESID 33 (D): H 7.702 7.702 8.006 -0.304 RESID 34 (G): N 108.749 108.749 107.560 1.189 RESID 34 (G): C 174.828 174.828 174.523 0.305 RESID 34 (G): CA 45.293 45.293 45.609 -0.316 RESID 34 (G): H 8.420 8.420 8.444 -0.024 RESID 35 (T): N 113.544 113.544 115.807 -2.263 RESID 35 (T): HA 4.297 4.297 4.424 -0.127 RESID 35 (T): C 173.074 173.074 173.433 -0.359 RESID 35 (T): CA 62.762 62.762 62.180 0.582 RESID 35 (T): CB 71.079 71.079 70.178 0.901 RESID 35 (T): H 7.863 7.863 7.724 0.139 RESID 36 (K): N 118.248 118.248 121.570 -3.322 RESID 36 (K): HA 5.927 5.927 5.387 0.540 RESID 36 (K): C 176.847 176.847 175.304 1.543 RESID 36 (K): CA 54.531 54.531 55.134 -0.603 RESID 36 (K): CB 36.923 36.923 36.171 0.752 RESID 36 (K): H 8.374 8.374 8.438 -0.064 RESID 37 (A): N 121.621 121.621 124.147 -2.526 RESID 37 (A): HA 4.668 4.668 4.605 0.063 RESID 37 (A): C 175.556 175.556 174.751 0.805 RESID 37 (A): CA 51.377 51.377 51.639 -0.262 RESID 37 (A): CB 23.537 23.537 21.851 1.686 RESID 37 (A): H 8.892 8.892 8.450 0.442 RESID 38 (D): N 121.602 121.602 121.226 0.376 RESID 38 (D): HA 4.860 4.860 4.871 -0.011 RESID 38 (D): C 176.487 176.487 176.026 0.461 RESID 38 (D): CA 55.234 55.234 53.848 1.386 RESID 38 (D): CB 40.775 40.775 40.692 0.083 RESID 38 (D): H 8.983 8.983 8.453 0.530 RESID 39 (L): N 128.342 128.342 122.878 5.464 RESID 39 (L): HA 4.861 4.861 4.637 0.224 RESID 39 (L): C 177.565 177.565 177.488 0.077 RESID 39 (L): CA 53.590 53.590 53.968 -0.378 RESID 39 (L): CB 43.933 43.933 41.456 2.477 RESID 39 (L): H 9.218 9.218 8.241 0.977 RESID 40 (T): N 122.567 122.567 117.186 5.381 RESID 40 (T): HA 4.526 4.526 4.375 0.151 RESID 40 (T): C 174.562 174.562 176.336 -1.774 RESID 40 (T): CA 69.870 69.870 68.157 1.713 RESID 40 (T): CB 69.268 69.268 68.849 0.419 RESID 40 (T): H 8.983 8.983 8.381 0.602 RESID 41 (S): N 109.895 109.895 112.314 -2.419 RESID 41 (S): HA 4.465 4.465 4.541 -0.076 RESID 41 (S): C 174.686 174.686 174.990 -0.304 RESID 41 (S): CA 59.960 59.960 59.702 0.258 RESID 41 (S): CB 63.643 63.643 63.339 0.304 RESID 41 (S): H 8.749 8.749 8.748 0.001 RESID 42 (S): N 117.037 117.037 116.202 0.835 RESID 42 (S): HA 4.706 4.706 4.710 -0.004 RESID 42 (S): C 175.240 175.240 175.092 0.148 RESID 42 (S): CA 59.742 59.742 59.292 0.450 RESID 42 (S): CB 64.724 64.724 64.857 -0.133 RESID 42 (S): H 8.056 8.056 7.868 0.188 RESID 43 (V): N 113.914 113.914 120.113 -6.199 RESID 43 (V): HA 4.312 4.312 4.872 -0.560 RESID 43 (V): C 174.501 174.501 175.722 -1.221 RESID 43 (V): CA 61.072 61.072 60.013 1.059 RESID 43 (V): CB 32.398 32.398 32.231 0.167 RESID 43 (V): H 7.498 7.498 8.138 -0.640 RESID 44 (T): N 116.194 116.194 121.333 -5.139 RESID 44 (T): HA 4.515 4.515 4.748 -0.233 RESID 44 (T): C 175.110 175.110 173.827 1.283 RESID 44 (T): CA 62.468 62.468 62.170 0.298 RESID 44 (T): CB 69.914 69.914 70.311 -0.397 RESID 44 (T): H 9.020 9.020 8.404 0.616 RESID 45 (W): N 133.716 133.716 128.047 5.669 RESID 45 (W): HA 5.384 5.384 4.932 0.452 RESID 45 (W): C 176.565 176.565 176.270 0.295 RESID 45 (W): CA 56.734 56.734 56.577 0.157 RESID 45 (W): CB 31.495 31.495 30.754 0.741 RESID 45 (W): H 9.667 9.667 8.886 0.781 RESID 46 (S): N 117.142 117.142 118.746 -1.604 RESID 46 (S): HA 4.620 4.620 4.825 -0.205 RESID 46 (S): C 171.333 171.333 172.628 -1.295 RESID 46 (S): CA 58.013 58.013 57.776 0.237 RESID 46 (S): CB 65.605 65.605 65.575 0.030 RESID 46 (S): H 10.001 10.001 8.400 1.601 RESID 47 (S): N 112.791 112.791 117.703 -4.912 RESID 47 (S): HA 5.530 5.530 5.272 0.258 RESID 47 (S): C 176.141 176.141 175.490 0.651 RESID 47 (S): CA 53.591 53.591 55.876 -2.285 RESID 47 (S): CB 66.167 66.167 65.289 0.878 RESID 47 (S): H 8.594 8.594 8.464 0.130 RESID 48 (S): N 122.562 122.562 121.345 1.217 RESID 48 (S): HA 4.289 4.289 4.373 -0.084 RESID 48 (S): C 174.767 174.767 175.635 -0.868 RESID 48 (S): CA 60.419 60.419 60.064 0.355 RESID 48 (S): CB 62.630 62.630 63.494 -0.864 RESID 48 (S): H 9.685 9.685 8.464 1.221 RESID 49 (N): N 118.253 118.253 121.993 -3.740 RESID 49 (N): HA 4.733 4.733 4.816 -0.084 RESID 49 (N): C 175.845 175.845 174.666 1.179 RESID 49 (N): CA 53.566 53.566 52.942 0.624 RESID 49 (N): CB 38.084 38.084 37.091 0.993 RESID 49 (N): H 8.006 8.006 7.816 0.190 RESID 50 (Q): HA 4.544 4.544 4.286 0.258 RESID 50 (Q): C 175.944 175.944 176.926 -0.982 RESID 50 (Q): CA 57.462 57.462 58.782 -1.320 RESID 50 (Q): CB 28.913 28.913 29.148 -0.235 RESID 51 (S): N 113.229 113.229 114.317 -1.088 RESID 51 (S): HA 4.302 4.302 4.260 0.042 RESID 51 (S): C 173.524 173.524 176.096 -2.572 RESID 51 (S): CA 59.973 59.973 61.083 -1.110 RESID 51 (S): CB 62.832 62.832 63.297 -0.465 RESID 51 (S): H 8.205 8.205 8.507 -0.302 RESID 52 (Q): N 116.510 116.510 117.416 -0.906 RESID 52 (Q): HA 4.558 4.558 4.440 0.118 RESID 52 (Q): C 176.697 176.697 173.878 2.819 RESID 52 (Q): CA 56.116 56.116 54.815 1.301 RESID 52 (Q): CB 29.584 29.584 29.584 -0.000 RESID 52 (Q): H 7.277 7.277 8.294 -1.017 RESID 53 (A): N 119.325 119.325 119.857 -0.532 RESID 53 (A): HA 4.908 4.908 4.702 0.206 RESID 53 (A): C 174.225 174.225 175.135 -0.910 RESID 53 (A): CA 52.378 52.378 51.572 0.805 RESID 53 (A): CB 22.096 22.096 22.313 -0.217 RESID 53 (A): H 8.150 8.150 7.022 1.128 RESID 54 (K): N 120.764 120.764 121.320 -0.556 RESID 54 (K): HA 4.909 4.909 4.853 0.056 RESID 54 (K): C 173.892 173.892 174.577 -0.685 RESID 54 (K): CA 53.762 53.762 55.214 -1.452 RESID 54 (K): CB 36.108 36.108 36.705 -0.596 RESID 54 (K): H 8.397 8.397 8.018 0.379 RESID 55 (V): N 118.409 118.409 123.702 -5.293 RESID 55 (V): HA 4.933 4.933 4.496 0.437 RESID 55 (V): C 172.770 172.770 174.741 -1.971 RESID 55 (V): CA 58.070 58.070 61.074 -3.004 RESID 55 (V): CB 34.874 34.874 32.990 1.884 RESID 55 (V): H 8.748 8.748 8.575 0.173 RESID 56 (S): N 119.976 119.976 124.046 -4.070 RESID 56 (S): HA 4.364 4.364 4.716 -0.352 RESID 56 (S): C 174.635 174.635 172.927 1.708 RESID 56 (S): CA 57.399 57.399 58.032 -0.633 RESID 56 (S): CB 63.633 63.633 63.709 -0.076 RESID 56 (S): H 7.851 7.851 8.565 -0.714 RESID 57 (N): N 124.627 124.627 124.056 0.571 RESID 57 (N): HA 5.257 5.257 4.954 0.303 RESID 57 (N): C 174.450 174.450 174.099 0.351 RESID 57 (N): CA 53.388 53.388 52.327 1.061 RESID 57 (N): CB 41.530 41.530 40.168 1.362 RESID 57 (N): H 9.190 9.190 8.350 0.840 RESID 58 (A): N 127.007 127.007 125.285 1.722 RESID 58 (A): HA 4.338 4.338 4.427 -0.089 RESID 58 (A): C 178.628 178.628 178.807 -0.179 RESID 58 (A): CA 52.228 52.228 51.586 0.642 RESID 58 (A): CB 18.910 18.910 19.729 -0.819 RESID 58 (A): H 8.121 8.121 8.565 -0.444 RESID 59 (S): N 116.407 116.407 114.312 2.095 RESID 59 (S): HA 4.888 4.888 4.284 0.604 RESID 59 (S): C 176.729 176.729 175.750 0.979 RESID 59 (S): CA 62.500 62.500 61.089 1.411 RESID 59 (S): CB 63.113 63.113 62.973 0.140 RESID 59 (S): H 8.767 8.767 8.722 0.045 RESID 60 (E): N 117.093 117.093 118.481 -1.388 RESID 60 (E): HA 4.232 4.232 4.308 -0.076 RESID 60 (E): C 177.467 177.467 177.385 0.082 RESID 60 (E): CA 58.716 58.716 57.909 0.807 RESID 60 (E): CB 29.611 29.611 29.809 -0.198 RESID 60 (E): H 9.190 9.190 8.446 0.744 RESID 61 (T): N 107.270 107.270 107.906 -0.636 RESID 61 (T): HA 4.820 4.820 4.410 0.410 RESID 61 (T): C 173.068 173.068 174.862 -1.794 RESID 61 (T): CA 59.191 59.191 61.062 -1.871 RESID 61 (T): CB 69.219 69.219 69.269 -0.050 RESID 61 (T): H 7.369 7.369 7.220 0.149 RESID 62 (K): N 122.917 122.917 123.162 -0.245 RESID 62 (K): HA 3.686 3.686 4.152 -0.466 RESID 62 (K): C 178.225 178.225 176.907 1.318 RESID 62 (K): CA 58.121 58.121 58.141 -0.020 RESID 62 (K): CB 33.290 33.290 32.527 0.763 RESID 62 (K): H 6.924 6.924 7.504 -0.580 RESID 63 (G): N 111.784 111.784 109.949 1.835 RESID 63 (G): C 171.831 171.831 172.259 -0.428 RESID 63 (G): CA 44.355 44.355 44.229 0.126 RESID 63 (G): H 7.966 7.966 8.548 -0.582 RESID 64 (L): N 120.854 120.854 120.826 0.028 RESID 64 (L): HA 4.060 4.060 4.337 -0.277 RESID 64 (L): C 176.666 176.666 174.200 2.466 RESID 64 (L): CA 55.563 55.563 53.468 2.095 RESID 64 (L): CB 43.073 43.073 42.736 0.337 RESID 64 (L): H 7.785 7.785 7.711 0.074 RESID 65 (V): N 135.184 135.184 126.111 9.073 RESID 65 (V): HA 4.636 4.636 4.353 0.283 RESID 65 (V): C 174.956 174.956 174.476 0.480 RESID 65 (V): CA 61.323 61.323 61.298 0.025 RESID 65 (V): CB 32.996 32.996 36.004 -3.008 RESID 65 (V): H 8.973 8.973 7.782 1.191 RESID 66 (T): N 121.955 121.955 122.482 -0.527 RESID 66 (T): HA 4.774 4.774 4.611 0.163 RESID 66 (T): C 174.266 174.266 173.551 0.715 RESID 66 (T): CA 61.225 61.225 61.645 -0.420 RESID 66 (T): CB 71.190 71.190 70.684 0.506 RESID 66 (T): H 8.947 8.947 8.264 0.683 RESID 67 (G): N 114.304 114.304 114.368 -0.064 RESID 67 (G): C 172.326 172.326 174.500 -2.174 RESID 67 (G): CA 46.232 46.232 43.961 2.271 RESID 67 (G): H 9.201 9.201 8.342 0.859 RESID 68 (I): N 126.492 126.492 124.776 1.716 RESID 68 (I): HA 4.123 4.123 3.953 0.170 RESID 68 (I): C 175.021 175.021 176.624 -1.603 RESID 68 (I): CA 61.608 61.608 61.940 -0.332 RESID 68 (I): CB 39.154 39.154 37.739 1.415 RESID 68 (I): H 8.927 8.927 8.577 0.350 RESID 69 (A): N 122.378 122.378 119.424 2.954 RESID 69 (A): HA 4.395 4.395 4.366 0.029 RESID 69 (A): C 174.111 174.111 175.324 -1.213 RESID 69 (A): CA 51.859 51.859 52.653 -0.793 RESID 69 (A): CB 22.057 22.057 19.639 2.418 RESID 69 (A): H 8.413 8.413 7.521 0.892 RESID 70 (S): N 110.668 110.668 116.905 -6.237 RESID 70 (S): HA 4.013 4.013 4.516 -0.503 RESID 70 (S): C 174.180 174.180 173.595 0.585 RESID 70 (S): CA 58.620 58.620 57.558 1.062 RESID 70 (S): CB 64.114 64.114 64.070 0.043 RESID 70 (S): H 8.109 8.109 7.794 0.315 RESID 71 (G): N 108.506 108.506 108.346 0.160 RESID 71 (G): C 170.868 170.868 173.027 -2.159 RESID 71 (G): CA 44.343 44.343 45.675 -1.332 RESID 71 (G): H 8.055 8.055 8.944 -0.889 RESID 72 (N): N 116.234 116.234 118.972 -2.738 RESID 72 (N): HA 4.892 4.892 5.370 -0.478 RESID 72 (N): C 171.109 171.109 172.932 -1.823 RESID 72 (N): CA 51.409 51.409 51.000 0.409 RESID 72 (N): CB 39.972 39.972 41.291 -1.319 RESID 72 (N): H 8.238 8.238 8.060 0.178 RESID 73 (P): C 173.522 173.522 176.000 -2.478 RESID 73 (P): CA 63.322 63.322 62.366 0.956 RESID 73 (P): CB 32.053 32.053 33.142 -1.089 RESID 74 (T): N 115.192 115.192 117.250 -2.058 RESID 74 (T): HA 4.399 4.399 4.658 -0.259 RESID 74 (T): C 173.467 173.467 173.240 0.227 RESID 74 (T): CA 61.852 61.852 62.211 -0.359 RESID 74 (T): CB 70.609 70.609 71.065 -0.456 RESID 74 (T): H 8.775 8.775 8.009 0.766 RESID 75 (I): HA 4.883 4.883 4.999 -0.116 RESID 75 (I): CA 61.787 61.787 58.687 3.100 RESID 75 (I): CB 36.867 36.867 38.349 -1.482 RESID 76 (I): N 126.694 126.694 127.141 -0.447 RESID 76 (I): HA 4.675 4.675 4.503 0.172 RESID 76 (I): C 173.870 173.870 174.278 -0.408 RESID 76 (I): CA 60.543 60.543 59.911 0.632 RESID 76 (I): CB 40.920 40.920 40.757 0.163 RESID 76 (I): H 8.982 8.982 8.303 0.679 RESID 77 (A): N 126.455 126.455 130.304 -3.849 RESID 77 (A): HA 4.499 4.499 5.032 -0.533 RESID 77 (A): C 175.857 175.857 176.148 -0.291 RESID 77 (A): CA 49.793 49.793 49.628 0.165 RESID 77 (A): CB 21.672 21.672 21.080 0.592 RESID 77 (A): H 8.431 8.431 8.886 -0.455 RESID 78 (T): N 116.767 116.767 120.787 -4.020 RESID 78 (T): HA 4.849 4.849 4.582 0.267 RESID 78 (T): C 173.211 173.211 172.570 0.641 RESID 78 (T): CA 61.343 61.343 62.035 -0.692 RESID 78 (T): CB 71.627 71.627 71.058 0.569 RESID 78 (T): H 8.135 8.135 8.358 -0.223 RESID 79 (Y): N 127.950 127.950 128.864 -0.914 RESID 79 (Y): HA 4.629 4.629 4.761 -0.132 RESID 79 (Y): C 174.921 174.921 175.005 -0.084 RESID 79 (Y): CA 57.506 57.506 56.821 0.685 RESID 79 (Y): CB 40.572 40.572 40.835 -0.263 RESID 79 (Y): H 9.136 9.136 8.843 0.293 RESID 80 (G): N 118.393 118.393 116.578 1.815 RESID 80 (G): C 174.902 174.902 174.271 0.631 RESID 80 (G): CA 46.869 46.869 46.286 0.583 RESID 80 (G): H 8.786 8.786 8.131 0.655 RESID 81 (S): N 113.872 113.872 118.415 -4.543 RESID 81 (S): HA 4.348 4.348 4.477 -0.129 RESID 81 (S): C 173.279 173.279 174.166 -0.887 RESID 81 (S): CA 58.658 58.658 58.692 -0.034 RESID 81 (S): CB 63.490 63.490 63.632 -0.142 RESID 81 (S): H 7.878 7.878 8.127 -0.249 RESID 82 (V): N 124.320 124.320 123.821 0.499 RESID 82 (V): HA 4.249 4.249 4.361 -0.112 RESID 82 (V): C 173.455 173.455 174.114 -0.659 RESID 82 (V): CA 61.652 61.652 61.795 -0.143 RESID 82 (V): CB 33.466 33.466 34.497 -1.031 RESID 82 (V): H 7.845 7.845 8.021 -0.176 RESID 83 (S): N 119.056 119.056 121.031 -1.975 RESID 83 (S): HA 5.507 5.507 4.967 0.540 RESID 83 (S): C 173.841 173.841 173.180 0.661 RESID 83 (S): CA 56.624 56.624 56.766 -0.142 RESID 83 (S): CB 66.733 66.733 66.545 0.188 RESID 83 (S): H 8.549 8.549 8.492 0.057 RESID 84 (G): N 111.431 111.431 108.354 3.077 RESID 84 (G): C 171.253 171.253 172.281 -1.028 RESID 84 (G): CA 44.283 44.283 44.371 -0.088 RESID 84 (G): H 8.957 8.957 8.835 0.122 RESID 85 (N): N 114.909 114.909 120.193 -5.284 RESID 85 (N): HA 5.899 5.899 5.118 0.781 RESID 85 (N): C 174.553 174.553 174.693 -0.140 RESID 85 (N): CA 52.794 52.794 52.307 0.486 RESID 85 (N): CB 43.146 43.146 41.493 1.653 RESID 85 (N): H 8.752 8.752 8.472 0.280 RESID 86 (T): N 114.501 114.501 118.089 -3.588 RESID 86 (T): HA 4.677 4.677 4.614 0.063 RESID 86 (T): C 170.890 170.890 172.798 -1.908 RESID 86 (T): CA 61.715 61.715 61.436 0.279 RESID 86 (T): CB 70.636 70.636 70.908 -0.272 RESID 86 (T): H 8.922 8.922 8.218 0.704 RESID 87 (I): N 125.857 125.857 124.083 1.774 RESID 87 (I): HA 4.542 4.542 4.153 0.389 RESID 87 (I): C 175.495 175.495 175.172 0.323 RESID 87 (I): CA 61.243 61.243 60.684 0.559 RESID 87 (I): CB 39.423 39.423 38.749 0.674 RESID 87 (I): H 8.020 8.020 8.346 -0.326 RESID 88 (L): N 129.304 129.304 128.325 0.979 RESID 88 (L): HA 4.683 4.683 4.772 -0.089 RESID 88 (L): C 174.979 174.979 175.873 -0.894 RESID 88 (L): CA 53.738 53.738 53.462 0.276 RESID 88 (L): CB 45.636 45.636 44.668 0.968 RESID 88 (L): H 8.797 8.797 8.150 0.647 RESID 89 (T): N 117.751 117.751 116.888 0.863 RESID 89 (T): HA 4.749 4.749 4.639 0.110 RESID 89 (T): C 173.269 173.269 173.370 -0.101 RESID 89 (T): CA 62.794 62.794 61.558 1.236 RESID 89 (T): CB 70.202 70.202 71.455 -1.253 RESID 89 (T): H 7.882 7.882 9.132 -1.250 RESID 90 (V): N 127.485 127.485 125.717 1.768 RESID 90 (V): HA 4.837 4.837 4.011 0.826 RESID 90 (V): C 176.460 176.460 174.582 1.878 RESID 90 (V): CA 60.411 60.411 62.651 -2.240 RESID 90 (V): CB 31.659 31.659 31.711 -0.052 RESID 90 (V): H 9.139 9.139 8.137 1.002 RESID 91 (N): N 126.674 126.674 125.709 0.965 RESID 91 (N): HA 4.839 4.839 4.896 -0.057 RESID 91 (N): C 174.311 174.311 173.778 0.533 RESID 91 (N): CA 52.779 52.779 51.434 1.345 RESID 91 (N): CB 40.777 40.777 42.172 -1.395 RESID 91 (N): H 8.992 8.992 8.277 0.715 RESID 92 (K): N 122.622 122.622 121.554 1.068 RESID 92 (K): HA 4.418 4.418 4.368 0.050 RESID 92 (K): C 176.757 176.757 176.926 -0.169 RESID 92 (K): CA 56.470 56.470 56.913 -0.443 RESID 92 (K): CB 33.302 33.302 32.848 0.454 RESID 92 (K): H 8.556 8.556 8.459 0.097 RESID 93 (T): N 119.358 119.358 115.464 3.894 RESID 93 (T): HA 4.315 4.315 4.331 -0.016 RESID 93 (T): C 174.018 174.018 174.706 -0.688 RESID 93 (T): CA 62.060 62.060 61.954 0.106 RESID 93 (T): CB 69.715 69.715 69.328 0.387 RESID 93 (T): H 8.439 8.439 8.411 0.028 RESID 94 (D): N 124.142 124.142 123.991 0.151 RESID 94 (D): HA 4.665 4.665 4.623 0.042 RESID 94 (D): C 175.464 175.464 176.779 -1.315 RESID 94 (D): CA 54.515 54.515 53.809 0.705 RESID 94 (D): CB 41.117 41.117 39.932 1.185 RESID 94 (D): H 8.583 8.583 8.260 0.323 N HA C CA CB H RESID 4 (T): 2.167 0.019 0.689 -0.415 -0.445 0.195 RESID 5 (L): 3.216 -0.855 -0.371 1.059 -0.304 0.352 RESID 6 (S): 0.858 0.148 -0.488 -0.198 -0.045 0.425 RESID 7 (S): 0.436 -0.218 -0.517 0.186 -0.852 0.150 RESID 8 (I): -1.999 0.104 -0.574 0.246 2.056 0.358 RESID 9 (S): -3.142 0.044 -0.357 -0.320 -1.033 -0.355 RESID 10 (I): 3.649 0.920 -1.112 -0.133 1.733 0.338 RESID 11 (S): 0.622 -0.219 -2.692 -1.089 1.194 0.208 RESID 12 (P): ----- 0.391 -0.462 -2.521 3.003 ----- RESID 13 (I): -0.784 0.242 -0.719 0.940 1.422 -0.291 RESID 14 (N): 1.929 0.279 -0.413 -1.317 -0.841 -0.110 RESID 15 (T): 1.274 0.014 0.831 -0.976 0.655 0.922 RESID 16 (N): -5.501 0.420 0.623 -0.131 -1.444 0.127 RESID 17 (I): -3.119 0.282 -1.104 1.333 2.746 0.778 RESID 18 (N): -0.996 0.689 -0.787 -1.453 0.140 -0.194 RESID 19 (T): ----- ----- 1.177 -2.602 -0.084 ----- RESID 20 (T): 1.412 -0.489 -0.095 4.184 0.302 0.554 RESID 21 (V): 3.132 -0.131 0.603 1.860 ----- 0.278 RESID 22 (S): ----- 0.929 -0.511 -0.465 0.901 ----- RESID 23 (K): -1.159 0.058 -0.076 -0.418 1.721 1.077 RESID 24 (Q): 2.900 -0.572 -0.847 2.102 -1.655 0.455 RESID 25 (F): 9.614 0.474 0.849 1.832 0.459 1.377 RESID 26 (F): -3.649 0.385 0.264 0.427 0.351 1.545 RESID 27 (A): -0.306 0.153 -0.586 -0.875 -0.010 -0.776 RESID 28 (V): -0.728 0.065 2.486 0.777 -0.593 0.235 RESID 29 (G): 5.109 ----- -0.365 1.248 ----- 1.571 RESID 30 (T): 0.168 -0.200 0.126 1.039 -1.624 0.259 RESID 31 (Y): 0.739 0.038 1.289 -0.021 1.238 0.341 RESID 32 (S): 0.448 -0.154 -1.097 0.471 -0.176 1.010 RESID 33 (D): -0.661 0.046 -0.083 -1.551 0.476 -0.304 RESID 34 (G): 1.189 ----- 0.305 -0.316 ----- -0.024 RESID 35 (T): -2.263 -0.127 -0.359 0.582 0.901 0.139 RESID 36 (K): -3.322 0.540 1.543 -0.603 0.752 -0.064 RESID 37 (A): -2.526 0.063 0.805 -0.262 1.686 0.442 RESID 38 (D): 0.376 -0.011 0.461 1.386 0.083 0.530 RESID 39 (L): 5.464 0.224 0.077 -0.378 2.477 0.977 RESID 40 (T): 5.381 0.151 -1.774 1.713 0.419 0.602 RESID 41 (S): -2.419 -0.076 -0.304 0.258 0.304 0.001 RESID 42 (S): 0.835 -0.004 0.148 0.450 -0.133 0.188 RESID 43 (V): -6.199 -0.560 -1.221 1.059 0.167 -0.640 RESID 44 (T): -5.139 -0.233 1.283 0.298 -0.397 0.616 RESID 45 (W): 5.669 0.452 0.295 0.157 0.741 0.781 RESID 46 (S): -1.604 -0.205 -1.295 0.237 0.030 1.601 RESID 47 (S): -4.912 0.258 0.651 -2.285 0.878 0.130 RESID 48 (S): 1.217 -0.084 -0.868 0.355 -0.864 1.221 RESID 49 (N): -3.740 -0.084 1.179 0.624 0.993 0.190 RESID 50 (Q): ----- 0.258 -0.982 -1.320 -0.235 ----- RESID 51 (S): -1.088 0.042 -2.572 -1.110 -0.465 -0.302 RESID 52 (Q): -0.906 0.118 2.819 1.301 -0.000 -1.017 RESID 53 (A): -0.532 0.206 -0.910 0.805 -0.217 1.128 RESID 54 (K): -0.556 0.056 -0.685 -1.452 -0.596 0.379 RESID 55 (V): -5.293 0.437 -1.971 -3.004 1.884 0.173 RESID 56 (S): -4.070 -0.352 1.708 -0.633 -0.076 -0.714 RESID 57 (N): 0.571 0.303 0.351 1.061 1.362 0.840 RESID 58 (A): 1.722 -0.089 -0.179 0.642 -0.819 -0.444 RESID 59 (S): 2.095 0.604 0.979 1.411 0.140 0.045 RESID 60 (E): -1.388 -0.076 0.082 0.807 -0.198 0.744 RESID 61 (T): -0.636 0.410 -1.794 -1.871 -0.050 0.149 RESID 62 (K): -0.245 -0.466 1.318 -0.020 0.763 -0.580 RESID 63 (G): 1.835 ----- -0.428 0.126 ----- -0.582 RESID 64 (L): 0.028 -0.277 2.466 2.095 0.337 0.074 RESID 65 (V): 9.073 0.283 0.480 0.025 -3.008 1.191 RESID 66 (T): -0.527 0.163 0.715 -0.420 0.506 0.683 RESID 67 (G): -0.064 ----- -2.174 2.271 ----- 0.859 RESID 68 (I): 1.716 0.170 -1.603 -0.332 1.415 0.350 RESID 69 (A): 2.954 0.029 -1.213 -0.793 2.418 0.892 RESID 70 (S): -6.237 -0.503 0.585 1.062 0.043 0.315 RESID 71 (G): 0.160 ----- -2.159 -1.332 ----- -0.889 RESID 72 (N): -2.738 -0.478 -1.823 0.409 -1.319 0.178 RESID 73 (P): ----- ----- -2.478 0.956 -1.089 ----- RESID 74 (T): -2.058 -0.259 0.227 -0.359 -0.456 0.766 RESID 75 (I): ----- -0.116 ----- 3.100 -1.482 ----- RESID 76 (I): -0.447 0.172 -0.408 0.632 0.163 0.679 RESID 77 (A): -3.849 -0.533 -0.291 0.165 0.592 -0.455 RESID 78 (T): -4.020 0.267 0.641 -0.692 0.569 -0.223 RESID 79 (Y): -0.914 -0.132 -0.084 0.685 -0.263 0.293 RESID 80 (G): 1.815 ----- 0.631 0.583 ----- 0.655 RESID 81 (S): -4.543 -0.129 -0.887 -0.034 -0.142 -0.249 RESID 82 (V): 0.499 -0.112 -0.659 -0.143 -1.031 -0.176 RESID 83 (S): -1.975 0.540 0.661 -0.142 0.188 0.057 RESID 84 (G): 3.077 ----- -1.028 -0.088 ----- 0.122 RESID 85 (N): -5.284 0.781 -0.140 0.486 1.653 0.280 RESID 86 (T): -3.588 0.063 -1.908 0.279 -0.272 0.704 RESID 87 (I): 1.774 0.389 0.323 0.559 0.674 -0.326 RESID 88 (L): 0.979 -0.089 -0.894 0.276 0.968 0.647 RESID 89 (T): 0.863 0.110 -0.101 1.236 -1.253 -1.250 RESID 90 (V): 1.768 0.826 1.878 -2.240 -0.052 1.002 RESID 91 (N): 0.965 -0.057 0.533 1.345 -1.395 0.715 RESID 92 (K): 1.068 0.050 -0.169 -0.443 0.454 0.097 RESID 93 (T): 3.894 -0.016 -0.688 0.106 0.387 0.028 RESID 94 (D): 0.151 0.042 -1.315 0.705 1.185 0.323 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 86 Average Difference: 0.066 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 97 Average Difference: -0.016 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 91 Average Difference: 0.175 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 92 Average Difference: -0.139 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 84 Average Difference: -0.232 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 86 Average Difference: -0.290 +/- 0.586 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 120.155 3.655 RESID 3 (A): HA 4.209 4.209 4.604 -0.395 RESID 3 (A): C 177.476 177.476 176.182 1.294 RESID 3 (A): CA 52.450 52.450 51.541 0.909 RESID 3 (A): CB 19.517 19.517 21.426 -1.909 RESID 3 (A): H 8.387 8.387 7.727 0.660 RESID 4 (T): N 113.060 113.060 114.881 -1.821 RESID 4 (T): HA 4.621 4.621 4.649 -0.028 RESID 4 (T): C 174.426 174.426 173.163 1.263 RESID 4 (T): CA 60.020 60.020 61.066 -1.046 RESID 4 (T): CB 71.041 71.041 70.491 0.550 RESID 4 (T): H 8.593 8.593 8.663 -0.070 RESID 5 (L): N 125.889 125.889 124.254 1.635 RESID 5 (L): HA 3.436 3.436 3.944 -0.508 RESID 5 (L): C 175.432 175.432 176.147 -0.715 RESID 5 (L): CA 56.191 56.191 55.545 0.646 RESID 5 (L): CB 41.259 41.259 41.970 -0.711 RESID 5 (L): H 8.888 8.888 8.582 0.306 RESID 6 (S): N 123.564 123.564 122.636 0.928 RESID 6 (S): HA 4.574 4.574 4.388 0.186 RESID 6 (S): C 174.217 174.217 174.106 0.111 RESID 6 (S): CA 59.688 59.688 59.992 -0.304 RESID 6 (S): CB 64.300 64.300 64.001 0.299 RESID 6 (S): H 9.155 9.155 8.926 0.229 RESID 7 (S): N 112.212 112.212 111.452 0.760 RESID 7 (S): HA 4.499 4.499 4.659 -0.160 RESID 7 (S): C 171.592 171.592 172.161 -0.569 RESID 7 (S): CA 57.676 57.676 57.458 0.218 RESID 7 (S): CB 64.795 64.795 65.356 -0.562 RESID 7 (S): H 7.913 7.913 7.631 0.282 RESID 8 (I): N 120.132 120.132 121.950 -1.818 RESID 8 (I): HA 4.661 4.661 4.348 0.313 RESID 8 (I): C 174.094 174.094 174.717 -0.623 RESID 8 (I): CA 60.317 60.317 60.124 0.193 RESID 8 (I): CB 42.926 42.926 40.301 2.624 RESID 8 (I): H 8.628 8.628 8.274 0.354 RESID 9 (S): N 120.939 120.939 124.570 -3.631 RESID 9 (S): HA 4.907 4.907 4.900 0.007 RESID 9 (S): C 173.176 173.176 173.245 -0.069 RESID 9 (S): CA 56.291 56.291 56.968 -0.677 RESID 9 (S): CB 65.325 65.325 66.075 -0.750 RESID 9 (S): H 8.761 8.761 8.824 -0.063 RESID 10 (I): N 126.047 126.047 122.693 3.354 RESID 10 (I): HA 5.477 5.477 4.380 1.097 RESID 10 (I): C 175.259 175.259 176.123 -0.864 RESID 10 (I): CA 59.092 59.092 60.931 -1.839 RESID 10 (I): CB 39.842 39.842 39.283 0.559 RESID 10 (I): H 8.852 8.852 8.485 0.367 RESID 11 (S): N 122.938 122.938 122.948 -0.010 RESID 11 (S): HA 4.704 4.704 4.981 -0.277 RESID 11 (S): C 170.288 170.288 173.455 -3.167 RESID 11 (S): CA 55.401 55.401 56.857 -1.456 RESID 11 (S): CB 65.248 65.248 63.974 1.274 RESID 11 (S): H 9.108 9.108 9.011 0.097 RESID 12 (P): HA 4.697 4.697 4.422 0.275 RESID 12 (P): C 175.467 175.467 175.603 -0.136 RESID 12 (P): CA 61.456 61.456 63.665 -2.209 RESID 12 (P): CB 34.906 34.906 32.228 2.678 RESID 13 (I): N 118.003 118.003 119.484 -1.481 RESID 13 (I): HA 4.351 4.351 4.036 0.315 RESID 13 (I): C 176.535 176.535 175.376 1.159 RESID 13 (I): CA 61.092 61.092 61.067 0.025 RESID 13 (I): CB 39.233 39.233 38.107 1.126 RESID 13 (I): H 8.233 8.233 8.177 0.056 RESID 14 (N): N 122.727 122.727 123.191 -0.464 RESID 14 (N): HA 4.776 4.776 4.495 0.281 RESID 14 (N): C 175.286 175.286 174.321 0.965 RESID 14 (N): CA 53.586 53.586 54.947 -1.361 RESID 14 (N): CB 37.496 37.496 38.143 -0.647 RESID 14 (N): H 8.501 8.501 8.515 -0.014 RESID 15 (T): N 114.899 114.899 111.722 3.177 RESID 15 (T): HA 4.587 4.587 4.591 -0.004 RESID 15 (T): C 173.339 173.339 173.007 0.332 RESID 15 (T): CA 61.059 61.059 61.589 -0.530 RESID 15 (T): CB 69.683 69.683 69.040 0.643 RESID 15 (T): H 8.878 8.878 8.461 0.417 RESID 16 (N): N 119.994 119.994 121.326 -1.332 RESID 16 (N): HA 5.814 5.814 5.513 0.301 RESID 16 (N): C 173.995 173.995 173.349 0.646 RESID 16 (N): CA 52.386 52.386 51.931 0.455 RESID 16 (N): CB 41.379 41.379 41.737 -0.358 RESID 16 (N): H 8.293 8.293 8.164 0.129 RESID 17 (I): N 118.356 118.356 119.418 -1.062 RESID 17 (I): HA 4.723 4.723 4.241 0.482 RESID 17 (I): C 173.556 173.556 174.057 -0.501 RESID 17 (I): CA 59.491 59.491 60.579 -1.088 RESID 17 (I): CB 42.437 42.437 41.350 1.087 RESID 17 (I): H 8.962 8.962 8.270 0.692 RESID 18 (N): N 122.798 122.798 123.287 -0.489 RESID 18 (N): HA 5.539 5.539 4.982 0.557 RESID 18 (N): C 176.607 176.607 174.898 1.709 RESID 18 (N): CA 51.292 51.292 51.934 -0.642 RESID 18 (N): CB 39.343 39.343 40.803 -1.460 RESID 18 (N): H 8.404 8.404 8.424 -0.020 RESID 19 (T): C 175.737 175.737 174.681 1.056 RESID 19 (T): CA 62.695 62.695 64.020 -1.325 RESID 19 (T): CB 68.758 68.758 68.067 0.691 RESID 20 (T): N 113.750 113.750 116.801 -3.051 RESID 20 (T): HA 4.281 4.281 3.788 0.493 RESID 20 (T): C 173.630 173.630 173.881 -0.251 RESID 20 (T): CA 64.559 64.559 64.176 0.383 RESID 20 (T): CB 69.925 69.925 67.441 2.484 RESID 20 (T): H 8.400 8.400 8.623 -0.223 RESID 21 (V): N 124.237 124.237 120.144 4.093 RESID 21 (V): HA 4.248 4.248 4.256 -0.008 RESID 21 (V): C 175.464 175.464 175.094 0.370 RESID 21 (V): CA 62.273 62.273 61.265 1.008 RESID 21 (V): H 7.953 7.953 7.728 0.225 RESID 22 (S): HA 5.542 5.542 4.849 0.693 RESID 22 (S): C 173.145 173.145 173.501 -0.356 RESID 22 (S): CA 58.153 58.153 58.128 0.025 RESID 22 (S): CB 64.768 64.768 64.112 0.656 RESID 23 (K): N 124.177 124.177 124.445 -0.268 RESID 23 (K): HA 4.510 4.510 4.449 0.061 RESID 23 (K): C 173.847 173.847 173.848 -0.001 RESID 23 (K): CA 54.951 54.951 55.599 -0.648 RESID 23 (K): CB 36.916 36.916 35.585 1.331 RESID 23 (K): H 9.372 9.372 8.260 1.112 RESID 24 (Q): N 128.777 128.777 126.064 2.713 RESID 24 (Q): HA 3.684 3.684 4.391 -0.707 RESID 24 (Q): C 173.229 173.229 174.034 -0.805 RESID 24 (Q): CA 56.128 56.128 53.864 2.264 RESID 24 (Q): CB 29.518 29.518 31.181 -1.663 RESID 24 (Q): H 8.742 8.742 8.289 0.453 RESID 25 (F): N 128.481 128.481 118.940 9.541 RESID 25 (F): HA 5.005 5.005 4.729 0.276 RESID 25 (F): C 174.268 174.268 173.358 0.910 RESID 25 (F): CA 56.358 56.358 54.293 2.065 RESID 25 (F): CB 40.833 40.833 40.587 0.246 RESID 25 (F): H 7.728 7.728 6.358 1.370 RESID 26 (F): N 114.641 114.641 118.415 -3.774 RESID 26 (F): HA 5.527 5.527 5.170 0.357 RESID 26 (F): C 175.679 175.679 175.306 0.373 RESID 26 (F): CA 56.151 56.151 55.649 0.502 RESID 26 (F): CB 42.737 42.737 42.721 0.016 RESID 26 (F): H 9.354 9.354 7.816 1.538 RESID 27 (A): N 123.352 123.352 123.424 -0.072 RESID 27 (A): HA 5.205 5.205 5.051 0.154 RESID 27 (A): C 174.966 174.966 175.450 -0.484 RESID 27 (A): CA 49.946 49.946 50.777 -0.831 RESID 27 (A): CB 21.890 21.890 21.698 0.192 RESID 27 (A): H 8.935 8.935 9.616 -0.681 RESID 28 (V): N 122.875 122.875 124.215 -1.340 RESID 28 (V): HA 4.667 4.667 4.636 0.031 RESID 28 (V): C 177.371 177.371 175.094 2.277 RESID 28 (V): CA 61.214 61.214 61.020 0.194 RESID 28 (V): CB 34.295 34.295 34.694 -0.399 RESID 28 (V): H 8.933 8.933 8.472 0.461 RESID 29 (G): N 118.628 118.628 114.040 4.588 RESID 29 (G): C 171.637 171.637 172.214 -0.577 RESID 29 (G): CA 45.056 45.056 43.601 1.455 RESID 29 (G): H 9.852 9.852 8.349 1.503 RESID 30 (T): N 119.749 119.749 119.325 0.424 RESID 30 (T): HA 5.033 5.033 5.226 -0.193 RESID 30 (T): C 173.854 173.854 173.832 0.022 RESID 30 (T): CA 62.384 62.384 61.535 0.849 RESID 30 (T): CB 69.631 69.631 70.610 -0.979 RESID 30 (T): H 8.632 8.632 7.870 0.762 RESID 31 (Y): N 126.778 126.778 127.204 -0.426 RESID 31 (Y): HA 5.019 5.019 4.843 0.176 RESID 31 (Y): C 179.438 179.438 178.248 1.190 RESID 31 (Y): CA 58.012 58.012 58.437 -0.424 RESID 31 (Y): CB 40.870 40.870 39.273 1.597 RESID 31 (Y): H 9.411 9.411 9.363 0.048 RESID 32 (S): N 118.249 118.249 119.198 -0.949 RESID 32 (S): HA 4.112 4.112 4.229 -0.117 RESID 32 (S): C 174.175 174.175 175.323 -1.148 RESID 32 (S): CA 61.407 61.407 60.893 0.514 RESID 32 (S): CB 62.779 62.779 63.007 -0.228 RESID 32 (S): H 9.767 9.767 8.712 1.055 RESID 33 (D): N 119.614 119.614 120.359 -0.745 RESID 33 (D): HA 4.734 4.734 4.650 0.084 RESID 33 (D): C 177.097 177.097 177.257 -0.160 RESID 33 (D): CA 52.676 52.676 54.396 -1.720 RESID 33 (D): CB 40.521 40.521 40.160 0.361 RESID 33 (D): H 7.702 7.702 8.068 -0.366 RESID 34 (G): N 108.749 108.749 107.199 1.550 RESID 34 (G): C 174.828 174.828 174.509 0.319 RESID 34 (G): CA 45.293 45.293 45.377 -0.084 RESID 34 (G): H 8.420 8.420 8.481 -0.061 RESID 35 (T): N 113.544 113.544 116.158 -2.614 RESID 35 (T): HA 4.297 4.297 4.406 -0.109 RESID 35 (T): C 173.074 173.074 173.424 -0.350 RESID 35 (T): CA 62.762 62.762 62.258 0.504 RESID 35 (T): CB 71.079 71.079 70.060 1.019 RESID 35 (T): H 7.863 7.863 7.761 0.102 RESID 36 (K): N 118.248 118.248 122.105 -3.857 RESID 36 (K): HA 5.927 5.927 5.412 0.515 RESID 36 (K): C 176.847 176.847 175.376 1.471 RESID 36 (K): CA 54.531 54.531 55.128 -0.597 RESID 36 (K): CB 36.923 36.923 36.003 0.920 RESID 36 (K): H 8.374 8.374 8.441 -0.067 RESID 37 (A): N 121.621 121.621 124.664 -3.043 RESID 37 (A): HA 4.668 4.668 4.570 0.098 RESID 37 (A): C 175.556 175.556 174.846 0.710 RESID 37 (A): CA 51.377 51.377 51.926 -0.549 RESID 37 (A): CB 23.537 23.537 21.745 1.792 RESID 37 (A): H 8.892 8.892 8.508 0.384 RESID 38 (D): N 121.602 121.602 121.243 0.359 RESID 38 (D): HA 4.860 4.860 5.038 -0.178 RESID 38 (D): C 176.487 176.487 176.669 -0.182 RESID 38 (D): CA 55.234 55.234 54.603 0.631 RESID 38 (D): CB 40.775 40.775 41.180 -0.405 RESID 38 (D): H 8.983 8.983 8.541 0.442 RESID 39 (L): N 128.342 128.342 124.336 4.006 RESID 39 (L): HA 4.861 4.861 4.715 0.146 RESID 39 (L): C 177.565 177.565 177.673 -0.108 RESID 39 (L): CA 53.590 53.590 54.177 -0.587 RESID 39 (L): CB 43.933 43.933 42.120 1.813 RESID 39 (L): H 9.218 9.218 8.667 0.551 RESID 40 (T): N 122.567 122.567 116.790 5.777 RESID 40 (T): HA 4.526 4.526 4.470 0.056 RESID 40 (T): C 174.562 174.562 176.028 -1.466 RESID 40 (T): CA 69.870 69.870 67.421 2.449 RESID 40 (T): CB 69.268 69.268 69.100 0.168 RESID 40 (T): H 8.983 8.983 8.412 0.571 RESID 41 (S): N 109.895 109.895 112.541 -2.646 RESID 41 (S): HA 4.465 4.465 4.605 -0.140 RESID 41 (S): C 174.686 174.686 175.569 -0.883 RESID 41 (S): CA 59.960 59.960 59.608 0.353 RESID 41 (S): CB 63.643 63.643 63.244 0.399 RESID 41 (S): H 8.749 8.749 8.679 0.070 RESID 42 (S): N 117.037 117.037 118.476 -1.439 RESID 42 (S): HA 4.706 4.706 4.701 0.005 RESID 42 (S): C 175.240 175.240 174.925 0.315 RESID 42 (S): CA 59.742 59.742 59.352 0.390 RESID 42 (S): CB 64.724 64.724 64.950 -0.226 RESID 42 (S): H 8.056 8.056 7.962 0.094 RESID 43 (V): N 113.914 113.914 118.561 -4.647 RESID 43 (V): HA 4.312 4.312 4.903 -0.591 RESID 43 (V): C 174.501 174.501 175.633 -1.132 RESID 43 (V): CA 61.072 61.072 60.532 0.540 RESID 43 (V): CB 32.398 32.398 33.379 -0.981 RESID 43 (V): H 7.498 7.498 8.264 -0.766 RESID 44 (T): N 116.194 116.194 120.088 -3.894 RESID 44 (T): HA 4.515 4.515 4.792 -0.277 RESID 44 (T): C 175.110 175.110 173.848 1.262 RESID 44 (T): CA 62.468 62.468 61.955 0.513 RESID 44 (T): CB 69.914 69.914 70.383 -0.469 RESID 44 (T): H 9.020 9.020 8.094 0.926 RESID 45 (W): N 133.716 133.716 128.320 5.396 RESID 45 (W): HA 5.384 5.384 5.101 0.283 RESID 45 (W): C 176.565 176.565 176.387 0.178 RESID 45 (W): CA 56.734 56.734 56.257 0.477 RESID 45 (W): CB 31.495 31.495 30.960 0.535 RESID 45 (W): H 9.667 9.667 8.877 0.790 RESID 46 (S): N 117.142 117.142 117.837 -0.695 RESID 46 (S): HA 4.620 4.620 4.833 -0.213 RESID 46 (S): C 171.333 171.333 172.880 -1.547 RESID 46 (S): CA 58.013 58.013 57.200 0.812 RESID 46 (S): CB 65.605 65.605 65.863 -0.258 RESID 46 (S): H 10.001 10.001 8.453 1.548 RESID 47 (S): N 112.791 112.791 116.580 -3.789 RESID 47 (S): HA 5.530 5.530 5.398 0.132 RESID 47 (S): C 176.141 176.141 175.825 0.316 RESID 47 (S): CA 53.591 53.591 55.671 -2.080 RESID 47 (S): CB 66.167 66.167 65.912 0.255 RESID 47 (S): H 8.594 8.594 8.490 0.104 RESID 48 (S): N 122.562 122.562 119.270 3.292 RESID 48 (S): HA 4.289 4.289 4.377 -0.088 RESID 48 (S): C 174.767 174.767 175.813 -1.046 RESID 48 (S): CA 60.419 60.419 60.517 -0.098 RESID 48 (S): CB 62.630 62.630 63.470 -0.840 RESID 48 (S): H 9.685 9.685 8.454 1.231 RESID 49 (N): N 118.253 118.253 122.260 -4.007 RESID 49 (N): HA 4.733 4.733 4.748 -0.015 RESID 49 (N): C 175.845 175.845 174.628 1.217 RESID 49 (N): CA 53.566 53.566 53.074 0.492 RESID 49 (N): CB 38.084 38.084 36.671 1.413 RESID 49 (N): H 8.006 8.006 7.854 0.152 RESID 50 (Q): HA 4.544 4.544 4.274 0.270 RESID 50 (Q): C 175.944 175.944 178.162 -2.218 RESID 50 (Q): CA 57.462 57.462 58.737 -1.275 RESID 50 (Q): CB 28.913 28.913 29.002 -0.089 RESID 51 (S): N 113.229 113.229 113.791 -0.562 RESID 51 (S): HA 4.302 4.302 4.315 -0.013 RESID 51 (S): C 173.524 173.524 175.487 -1.963 RESID 51 (S): CA 59.973 59.973 60.820 -0.847 RESID 51 (S): CB 62.832 62.832 63.222 -0.390 RESID 51 (S): H 8.205 8.205 8.625 -0.420 RESID 52 (Q): N 116.510 116.510 118.518 -2.008 RESID 52 (Q): HA 4.558 4.558 4.438 0.120 RESID 52 (Q): C 176.697 176.697 174.102 2.595 RESID 52 (Q): CA 56.116 56.116 55.630 0.486 RESID 52 (Q): CB 29.584 29.584 29.314 0.270 RESID 52 (Q): H 7.277 7.277 8.176 -0.899 RESID 53 (A): N 119.325 119.325 118.998 0.327 RESID 53 (A): HA 4.908 4.908 4.627 0.281 RESID 53 (A): C 174.225 174.225 174.949 -0.724 RESID 53 (A): CA 52.378 52.378 51.773 0.605 RESID 53 (A): CB 22.096 22.096 22.123 -0.027 RESID 53 (A): H 8.150 8.150 7.105 1.045 RESID 54 (K): N 120.764 120.764 120.791 -0.027 RESID 54 (K): HA 4.909 4.909 4.847 0.062 RESID 54 (K): C 173.892 173.892 174.631 -0.739 RESID 54 (K): CA 53.762 53.762 55.221 -1.459 RESID 54 (K): CB 36.108 36.108 36.668 -0.560 RESID 54 (K): H 8.397 8.397 8.003 0.394 RESID 55 (V): N 118.409 118.409 124.526 -6.117 RESID 55 (V): HA 4.933 4.933 4.507 0.426 RESID 55 (V): C 172.770 172.770 174.753 -1.983 RESID 55 (V): CA 58.070 58.070 60.727 -2.657 RESID 55 (V): CB 34.874 34.874 32.725 2.149 RESID 55 (V): H 8.748 8.748 8.601 0.147 RESID 56 (S): N 119.976 119.976 125.817 -5.841 RESID 56 (S): HA 4.364 4.364 4.740 -0.376 RESID 56 (S): C 174.635 174.635 173.054 1.581 RESID 56 (S): CA 57.399 57.399 57.924 -0.525 RESID 56 (S): CB 63.633 63.633 64.449 -0.816 RESID 56 (S): H 7.851 7.851 8.452 -0.601 RESID 57 (N): N 124.627 124.627 122.396 2.231 RESID 57 (N): HA 5.257 5.257 4.902 0.355 RESID 57 (N): C 174.450 174.450 174.401 0.049 RESID 57 (N): CA 53.388 53.388 52.568 0.820 RESID 57 (N): CB 41.530 41.530 40.170 1.360 RESID 57 (N): H 9.190 9.190 8.273 0.917 RESID 58 (A): N 127.007 127.007 124.779 2.228 RESID 58 (A): HA 4.338 4.338 4.543 -0.205 RESID 58 (A): C 178.628 178.628 178.053 0.575 RESID 58 (A): CA 52.228 52.228 51.211 1.017 RESID 58 (A): CB 18.910 18.910 20.128 -1.218 RESID 58 (A): H 8.121 8.121 8.354 -0.233 RESID 59 (S): N 116.407 116.407 114.199 2.208 RESID 59 (S): HA 4.888 4.888 4.244 0.644 RESID 59 (S): C 176.729 176.729 176.844 -0.115 RESID 59 (S): CA 62.500 62.500 61.511 0.989 RESID 59 (S): CB 63.113 63.113 62.926 0.187 RESID 59 (S): H 8.767 8.767 8.586 0.181 RESID 60 (E): N 117.093 117.093 119.727 -2.634 RESID 60 (E): HA 4.232 4.232 4.303 -0.071 RESID 60 (E): C 177.467 177.467 177.033 0.434 RESID 60 (E): CA 58.716 58.716 58.217 0.499 RESID 60 (E): CB 29.611 29.611 29.658 -0.047 RESID 60 (E): H 9.190 9.190 8.526 0.664 RESID 61 (T): N 107.270 107.270 108.792 -1.522 RESID 61 (T): HA 4.820 4.820 4.337 0.483 RESID 61 (T): C 173.068 173.068 174.637 -1.569 RESID 61 (T): CA 59.191 59.191 60.653 -1.462 RESID 61 (T): CB 69.219 69.219 68.415 0.805 RESID 61 (T): H 7.369 7.369 7.709 -0.340 RESID 62 (K): N 122.917 122.917 123.431 -0.514 RESID 62 (K): HA 3.686 3.686 4.166 -0.480 RESID 62 (K): C 178.225 178.225 177.151 1.074 RESID 62 (K): CA 58.121 58.121 57.978 0.143 RESID 62 (K): CB 33.290 33.290 32.501 0.789 RESID 62 (K): H 6.924 6.924 7.524 -0.600 RESID 63 (G): N 111.784 111.784 110.919 0.865 RESID 63 (G): C 171.831 171.831 172.074 -0.243 RESID 63 (G): CA 44.355 44.355 44.202 0.153 RESID 63 (G): H 7.966 7.966 8.460 -0.494 RESID 64 (L): N 120.854 120.854 120.572 0.282 RESID 64 (L): HA 4.060 4.060 4.377 -0.317 RESID 64 (L): C 176.666 176.666 174.230 2.436 RESID 64 (L): CA 55.563 55.563 53.612 1.951 RESID 64 (L): CB 43.073 43.073 42.908 0.165 RESID 64 (L): H 7.785 7.785 7.691 0.094 RESID 65 (V): N 135.184 135.184 125.985 9.199 RESID 65 (V): HA 4.636 4.636 4.429 0.207 RESID 65 (V): C 174.956 174.956 174.655 0.301 RESID 65 (V): CA 61.323 61.323 61.093 0.230 RESID 65 (V): CB 32.996 32.996 35.740 -2.744 RESID 65 (V): H 8.973 8.973 7.843 1.130 RESID 66 (T): N 121.955 121.955 123.789 -1.834 RESID 66 (T): HA 4.774 4.774 4.599 0.175 RESID 66 (T): C 174.266 174.266 173.162 1.104 RESID 66 (T): CA 61.225 61.225 61.580 -0.355 RESID 66 (T): CB 71.190 71.190 70.499 0.691 RESID 66 (T): H 8.947 8.947 8.184 0.763 RESID 67 (G): N 114.304 114.304 113.998 0.306 RESID 67 (G): C 172.326 172.326 174.288 -1.962 RESID 67 (G): CA 46.232 46.232 43.832 2.400 RESID 67 (G): H 9.201 9.201 8.348 0.853 RESID 68 (I): N 126.492 126.492 125.746 0.746 RESID 68 (I): HA 4.123 4.123 3.913 0.210 RESID 68 (I): C 175.021 175.021 175.257 -0.236 RESID 68 (I): CA 61.608 61.608 63.933 -2.325 RESID 68 (I): CB 39.154 39.154 38.525 0.629 RESID 68 (I): H 8.927 8.927 7.902 1.025 RESID 69 (A): N 122.378 122.378 118.157 4.221 RESID 69 (A): HA 4.395 4.395 4.437 -0.042 RESID 69 (A): C 174.111 174.111 175.384 -1.273 RESID 69 (A): CA 51.859 51.859 52.704 -0.845 RESID 69 (A): CB 22.057 22.057 20.193 1.864 RESID 69 (A): H 8.413 8.413 7.487 0.926 RESID 70 (S): N 110.668 110.668 115.638 -4.970 RESID 70 (S): HA 4.013 4.013 4.633 -0.620 RESID 70 (S): C 174.180 174.180 174.495 -0.315 RESID 70 (S): CA 58.620 58.620 57.383 1.236 RESID 70 (S): CB 64.114 64.114 65.374 -1.260 RESID 70 (S): H 8.109 8.109 7.704 0.405 RESID 71 (G): N 108.506 108.506 110.461 -1.955 RESID 71 (G): C 170.868 170.868 173.182 -2.314 RESID 71 (G): CA 44.343 44.343 45.694 -1.351 RESID 71 (G): H 8.055 8.055 8.854 -0.799 RESID 72 (N): N 116.234 116.234 119.441 -3.207 RESID 72 (N): HA 4.892 4.892 5.221 -0.329 RESID 72 (N): C 171.109 171.109 172.967 -1.858 RESID 72 (N): CA 51.409 51.409 51.008 0.401 RESID 72 (N): CB 39.972 39.972 40.066 -0.095 RESID 72 (N): H 8.238 8.238 8.359 -0.121 RESID 73 (P): C 173.522 173.522 175.857 -2.335 RESID 73 (P): CA 63.322 63.322 62.957 0.365 RESID 73 (P): CB 32.053 32.053 32.971 -0.917 RESID 74 (T): N 115.192 115.192 118.068 -2.876 RESID 74 (T): HA 4.399 4.399 4.666 -0.267 RESID 74 (T): C 173.467 173.467 173.513 -0.046 RESID 74 (T): CA 61.852 61.852 61.754 0.098 RESID 74 (T): CB 70.609 70.609 70.682 -0.073 RESID 74 (T): H 8.775 8.775 8.019 0.756 RESID 75 (I): HA 4.883 4.883 4.999 -0.116 RESID 75 (I): CA 61.787 61.787 58.724 3.063 RESID 75 (I): CB 36.867 36.867 38.027 -1.160 RESID 76 (I): N 126.694 126.694 127.830 -1.136 RESID 76 (I): HA 4.675 4.675 4.381 0.294 RESID 76 (I): C 173.870 173.870 174.512 -0.642 RESID 76 (I): CA 60.543 60.543 58.528 2.015 RESID 76 (I): CB 40.920 40.920 38.301 2.619 RESID 76 (I): H 8.982 8.982 8.402 0.580 RESID 77 (A): N 126.455 126.455 130.537 -4.082 RESID 77 (A): HA 4.499 4.499 4.959 -0.460 RESID 77 (A): C 175.857 175.857 175.929 -0.072 RESID 77 (A): CA 49.793 49.793 49.728 0.065 RESID 77 (A): CB 21.672 21.672 21.355 0.317 RESID 77 (A): H 8.431 8.431 8.555 -0.124 RESID 78 (T): N 116.767 116.767 121.111 -4.344 RESID 78 (T): HA 4.849 4.849 4.546 0.303 RESID 78 (T): C 173.211 173.211 172.498 0.713 RESID 78 (T): CA 61.343 61.343 62.033 -0.690 RESID 78 (T): CB 71.627 71.627 71.029 0.597 RESID 78 (T): H 8.135 8.135 8.124 0.011 RESID 79 (Y): N 127.950 127.950 128.952 -1.002 RESID 79 (Y): HA 4.629 4.629 4.698 -0.069 RESID 79 (Y): C 174.921 174.921 175.255 -0.334 RESID 79 (Y): CA 57.506 57.506 56.260 1.246 RESID 79 (Y): CB 40.572 40.572 40.291 0.280 RESID 79 (Y): H 9.136 9.136 9.134 0.002 RESID 80 (G): N 118.393 118.393 116.732 1.661 RESID 80 (G): C 174.902 174.902 174.269 0.633 RESID 80 (G): CA 46.869 46.869 46.413 0.456 RESID 80 (G): H 8.786 8.786 8.264 0.522 RESID 81 (S): N 113.872 113.872 118.120 -4.248 RESID 81 (S): HA 4.348 4.348 4.464 -0.116 RESID 81 (S): C 173.279 173.279 174.248 -0.969 RESID 81 (S): CA 58.658 58.658 58.452 0.206 RESID 81 (S): CB 63.490 63.490 63.608 -0.118 RESID 81 (S): H 7.878 7.878 8.123 -0.245 RESID 82 (V): N 124.320 124.320 124.152 0.168 RESID 82 (V): HA 4.249 4.249 4.342 -0.093 RESID 82 (V): C 173.455 173.455 174.163 -0.708 RESID 82 (V): CA 61.652 61.652 61.733 -0.081 RESID 82 (V): CB 33.466 33.466 34.518 -1.052 RESID 82 (V): H 7.845 7.845 8.162 -0.317 RESID 83 (S): N 119.056 119.056 121.313 -2.257 RESID 83 (S): HA 5.507 5.507 5.015 0.492 RESID 83 (S): C 173.841 173.841 173.313 0.528 RESID 83 (S): CA 56.624 56.624 56.700 -0.076 RESID 83 (S): CB 66.733 66.733 66.508 0.225 RESID 83 (S): H 8.549 8.549 8.530 0.019 RESID 84 (G): N 111.431 111.431 108.447 2.984 RESID 84 (G): C 171.253 171.253 172.130 -0.877 RESID 84 (G): CA 44.283 44.283 44.312 -0.029 RESID 84 (G): H 8.957 8.957 8.762 0.195 RESID 85 (N): N 114.909 114.909 120.765 -5.856 RESID 85 (N): HA 5.899 5.899 5.009 0.890 RESID 85 (N): C 174.553 174.553 174.498 0.055 RESID 85 (N): CA 52.794 52.794 52.841 -0.047 RESID 85 (N): CB 43.146 43.146 40.994 2.152 RESID 85 (N): H 8.752 8.752 8.554 0.198 RESID 86 (T): N 114.501 114.501 117.916 -3.415 RESID 86 (T): HA 4.677 4.677 4.666 0.011 RESID 86 (T): C 170.890 170.890 173.038 -2.148 RESID 86 (T): CA 61.715 61.715 61.267 0.449 RESID 86 (T): CB 70.636 70.636 70.971 -0.335 RESID 86 (T): H 8.922 8.922 8.273 0.649 RESID 87 (I): N 125.857 125.857 122.709 3.148 RESID 87 (I): HA 4.542 4.542 4.216 0.326 RESID 87 (I): C 175.495 175.495 174.295 1.200 RESID 87 (I): CA 61.243 61.243 60.758 0.485 RESID 87 (I): CB 39.423 39.423 38.930 0.493 RESID 87 (I): H 8.020 8.020 8.360 -0.340 RESID 88 (L): N 129.304 129.304 129.495 -0.191 RESID 88 (L): HA 4.683 4.683 4.786 -0.103 RESID 88 (L): C 174.979 174.979 174.822 0.157 RESID 88 (L): CA 53.738 53.738 54.151 -0.413 RESID 88 (L): CB 45.636 45.636 45.604 0.032 RESID 88 (L): H 8.797 8.797 8.175 0.622 RESID 89 (T): N 117.751 117.751 121.430 -3.679 RESID 89 (T): HA 4.749 4.749 4.596 0.153 RESID 89 (T): C 173.269 173.269 173.589 -0.320 RESID 89 (T): CA 62.794 62.794 61.669 1.125 RESID 89 (T): CB 70.202 70.202 71.092 -0.890 RESID 89 (T): H 7.882 7.882 8.213 -0.331 RESID 90 (V): N 127.485 127.485 126.113 1.372 RESID 90 (V): HA 4.837 4.837 4.091 0.746 RESID 90 (V): C 176.460 176.460 174.550 1.910 RESID 90 (V): CA 60.411 60.411 62.733 -2.322 RESID 90 (V): CB 31.659 31.659 31.950 -0.290 RESID 90 (V): H 9.139 9.139 8.285 0.854 RESID 91 (N): N 126.674 126.674 126.112 0.562 RESID 91 (N): HA 4.839 4.839 4.864 -0.025 RESID 91 (N): C 174.311 174.311 173.649 0.662 RESID 91 (N): CA 52.779 52.779 51.620 1.159 RESID 91 (N): CB 40.777 40.777 41.999 -1.222 RESID 91 (N): H 8.992 8.992 8.381 0.611 RESID 92 (K): N 122.622 122.622 123.123 -0.501 RESID 92 (K): HA 4.418 4.418 4.572 -0.154 RESID 92 (K): C 176.757 176.757 176.320 0.437 RESID 92 (K): CA 56.470 56.470 56.476 -0.006 RESID 92 (K): CB 33.302 33.302 33.440 -0.138 RESID 92 (K): H 8.556 8.556 8.443 0.113 RESID 93 (T): N 119.358 119.358 118.443 0.915 RESID 93 (T): HA 4.315 4.315 4.519 -0.204 RESID 93 (T): C 174.018 174.018 174.195 -0.177 RESID 93 (T): CA 62.060 62.060 61.784 0.276 RESID 93 (T): CB 69.715 69.715 70.072 -0.357 RESID 93 (T): H 8.439 8.439 9.128 -0.689 RESID 94 (D): N 124.142 124.142 124.064 0.078 RESID 94 (D): HA 4.665 4.665 4.669 -0.004 RESID 94 (D): C 175.464 175.464 175.926 -0.462 RESID 94 (D): CA 54.515 54.515 54.527 -0.012 RESID 94 (D): CB 41.117 41.117 40.639 0.478 RESID 94 (D): H 8.583 8.583 8.821 -0.238 N HA C CA CB H RESID 4 (T): -1.821 -0.028 1.263 -1.046 0.550 -0.070 RESID 5 (L): 1.635 -0.508 -0.715 0.646 -0.711 0.306 RESID 6 (S): 0.928 0.186 0.111 -0.304 0.299 0.229 RESID 7 (S): 0.760 -0.160 -0.569 0.218 -0.562 0.282 RESID 8 (I): -1.818 0.313 -0.623 0.193 2.624 0.354 RESID 9 (S): -3.631 0.007 -0.069 -0.677 -0.750 -0.063 RESID 10 (I): 3.354 1.097 -0.864 -1.839 0.559 0.367 RESID 11 (S): -0.010 -0.277 -3.167 -1.456 1.274 0.097 RESID 12 (P): ----- 0.275 -0.136 -2.209 2.678 ----- RESID 13 (I): -1.481 0.315 1.159 0.025 1.126 0.056 RESID 14 (N): -0.464 0.281 0.965 -1.361 -0.647 -0.014 RESID 15 (T): 3.177 -0.004 0.332 -0.530 0.643 0.417 RESID 16 (N): -1.332 0.301 0.646 0.455 -0.358 0.129 RESID 17 (I): -1.062 0.482 -0.501 -1.088 1.087 0.692 RESID 18 (N): -0.489 0.557 1.709 -0.642 -1.460 -0.020 RESID 19 (T): ----- ----- 1.056 -1.325 0.691 ----- RESID 20 (T): -3.051 0.493 -0.251 0.383 2.484 -0.223 RESID 21 (V): 4.093 -0.008 0.370 1.008 ----- 0.225 RESID 22 (S): ----- 0.693 -0.356 0.025 0.656 ----- RESID 23 (K): -0.268 0.061 -0.001 -0.648 1.331 1.112 RESID 24 (Q): 2.713 -0.707 -0.805 2.264 -1.663 0.453 RESID 25 (F): 9.541 0.276 0.910 2.065 0.246 1.370 RESID 26 (F): -3.774 0.357 0.373 0.502 0.016 1.538 RESID 27 (A): -0.072 0.154 -0.484 -0.831 0.192 -0.681 RESID 28 (V): -1.340 0.031 2.277 0.194 -0.399 0.461 RESID 29 (G): 4.588 ----- -0.577 1.455 ----- 1.503 RESID 30 (T): 0.424 -0.193 0.022 0.849 -0.979 0.762 RESID 31 (Y): -0.426 0.176 1.190 -0.424 1.597 0.048 RESID 32 (S): -0.949 -0.117 -1.148 0.514 -0.228 1.055 RESID 33 (D): -0.745 0.084 -0.160 -1.720 0.361 -0.366 RESID 34 (G): 1.550 ----- 0.319 -0.084 ----- -0.061 RESID 35 (T): -2.614 -0.109 -0.350 0.504 1.019 0.102 RESID 36 (K): -3.857 0.515 1.471 -0.597 0.920 -0.067 RESID 37 (A): -3.043 0.098 0.710 -0.549 1.792 0.384 RESID 38 (D): 0.359 -0.178 -0.182 0.631 -0.405 0.442 RESID 39 (L): 4.006 0.146 -0.108 -0.587 1.813 0.551 RESID 40 (T): 5.777 0.056 -1.466 2.449 0.168 0.571 RESID 41 (S): -2.646 -0.140 -0.883 0.353 0.399 0.070 RESID 42 (S): -1.439 0.005 0.315 0.390 -0.226 0.094 RESID 43 (V): -4.647 -0.591 -1.132 0.540 -0.981 -0.766 RESID 44 (T): -3.894 -0.277 1.262 0.513 -0.469 0.926 RESID 45 (W): 5.396 0.283 0.178 0.477 0.535 0.790 RESID 46 (S): -0.695 -0.213 -1.547 0.812 -0.258 1.548 RESID 47 (S): -3.789 0.132 0.316 -2.080 0.255 0.104 RESID 48 (S): 3.292 -0.088 -1.046 -0.098 -0.840 1.231 RESID 49 (N): -4.007 -0.015 1.217 0.492 1.413 0.152 RESID 50 (Q): ----- 0.270 -2.218 -1.275 -0.089 ----- RESID 51 (S): -0.562 -0.013 -1.963 -0.847 -0.390 -0.420 RESID 52 (Q): -2.008 0.120 2.595 0.486 0.270 -0.899 RESID 53 (A): 0.327 0.281 -0.724 0.605 -0.027 1.045 RESID 54 (K): -0.027 0.062 -0.739 -1.459 -0.560 0.394 RESID 55 (V): -6.117 0.426 -1.983 -2.657 2.149 0.147 RESID 56 (S): -5.841 -0.376 1.581 -0.525 -0.816 -0.601 RESID 57 (N): 2.231 0.355 0.049 0.820 1.360 0.917 RESID 58 (A): 2.228 -0.205 0.575 1.017 -1.218 -0.233 RESID 59 (S): 2.208 0.644 -0.115 0.989 0.187 0.181 RESID 60 (E): -2.634 -0.071 0.434 0.499 -0.047 0.664 RESID 61 (T): -1.522 0.483 -1.569 -1.462 0.805 -0.340 RESID 62 (K): -0.514 -0.480 1.074 0.143 0.789 -0.600 RESID 63 (G): 0.865 ----- -0.243 0.153 ----- -0.494 RESID 64 (L): 0.282 -0.317 2.436 1.951 0.165 0.094 RESID 65 (V): 9.199 0.207 0.301 0.230 -2.744 1.130 RESID 66 (T): -1.834 0.175 1.104 -0.355 0.691 0.763 RESID 67 (G): 0.306 ----- -1.962 2.400 ----- 0.853 RESID 68 (I): 0.746 0.210 -0.236 -2.325 0.629 1.025 RESID 69 (A): 4.221 -0.042 -1.273 -0.845 1.864 0.926 RESID 70 (S): -4.970 -0.620 -0.315 1.236 -1.260 0.405 RESID 71 (G): -1.955 ----- -2.314 -1.351 ----- -0.799 RESID 72 (N): -3.207 -0.329 -1.858 0.401 -0.095 -0.121 RESID 73 (P): ----- ----- -2.335 0.365 -0.917 ----- RESID 74 (T): -2.876 -0.267 -0.046 0.098 -0.073 0.756 RESID 75 (I): ----- -0.116 ----- 3.063 -1.160 ----- RESID 76 (I): -1.136 0.294 -0.642 2.015 2.619 0.580 RESID 77 (A): -4.082 -0.460 -0.072 0.065 0.317 -0.124 RESID 78 (T): -4.344 0.303 0.713 -0.690 0.597 0.011 RESID 79 (Y): -1.002 -0.069 -0.334 1.246 0.280 0.002 RESID 80 (G): 1.661 ----- 0.633 0.456 ----- 0.522 RESID 81 (S): -4.248 -0.116 -0.969 0.206 -0.118 -0.245 RESID 82 (V): 0.168 -0.093 -0.708 -0.081 -1.052 -0.317 RESID 83 (S): -2.257 0.492 0.528 -0.076 0.225 0.019 RESID 84 (G): 2.984 ----- -0.877 -0.029 ----- 0.195 RESID 85 (N): -5.856 0.890 0.055 -0.047 2.152 0.198 RESID 86 (T): -3.415 0.011 -2.148 0.449 -0.335 0.649 RESID 87 (I): 3.148 0.326 1.200 0.485 0.493 -0.340 RESID 88 (L): -0.191 -0.103 0.157 -0.413 0.032 0.622 RESID 89 (T): -3.679 0.153 -0.320 1.125 -0.890 -0.331 RESID 90 (V): 1.372 0.746 1.910 -2.322 -0.290 0.854 RESID 91 (N): 0.562 -0.025 0.662 1.159 -1.222 0.611 RESID 92 (K): -0.501 -0.154 0.437 -0.006 -0.138 0.113 RESID 93 (T): 0.915 -0.204 -0.177 0.276 -0.357 -0.689 RESID 94 (D): 0.078 -0.004 -0.462 -0.012 0.478 -0.238 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 86 Average Difference: 0.342 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 97 Average Difference: -0.016 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 91 Average Difference: 0.086 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 92 Average Difference: -0.043 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 84 Average Difference: -0.193 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 86 Average Difference: -0.275 +/- 0.562 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 120.490 3.320 RESID 3 (A): HA 4.209 4.209 4.315 -0.106 RESID 3 (A): C 177.476 177.476 177.463 0.013 RESID 3 (A): CA 52.450 52.450 51.737 0.713 RESID 3 (A): CB 19.517 19.517 19.715 -0.198 RESID 3 (A): H 8.387 8.387 7.792 0.595 RESID 4 (T): N 113.060 113.060 113.573 -0.513 RESID 4 (T): HA 4.621 4.621 4.602 0.019 RESID 4 (T): C 174.426 174.426 174.042 0.384 RESID 4 (T): CA 60.020 60.020 59.903 0.117 RESID 4 (T): CB 71.041 71.041 71.100 -0.060 RESID 4 (T): H 8.593 8.593 8.087 0.506 RESID 5 (L): N 125.889 125.889 122.038 3.851 RESID 5 (L): HA 3.436 3.436 4.214 -0.778 RESID 5 (L): C 175.432 175.432 176.225 -0.793 RESID 5 (L): CA 56.191 56.191 54.693 1.498 RESID 5 (L): CB 41.259 41.259 42.523 -1.264 RESID 5 (L): H 8.888 8.888 8.360 0.528 RESID 6 (S): N 123.564 123.564 122.877 0.687 RESID 6 (S): HA 4.574 4.574 4.394 0.180 RESID 6 (S): C 174.217 174.217 174.818 -0.601 RESID 6 (S): CA 59.688 59.688 60.249 -0.561 RESID 6 (S): CB 64.300 64.300 64.098 0.202 RESID 6 (S): H 9.155 9.155 8.939 0.216 RESID 7 (S): N 112.212 112.212 110.763 1.449 RESID 7 (S): HA 4.499 4.499 4.712 -0.213 RESID 7 (S): C 171.592 171.592 172.096 -0.504 RESID 7 (S): CA 57.676 57.676 57.606 0.070 RESID 7 (S): CB 64.795 64.795 65.052 -0.257 RESID 7 (S): H 7.913 7.913 7.650 0.263 RESID 8 (I): N 120.132 120.132 116.711 3.421 RESID 8 (I): HA 4.661 4.661 5.024 -0.363 RESID 8 (I): C 174.094 174.094 175.119 -1.025 RESID 8 (I): CA 60.317 60.317 59.602 0.715 RESID 8 (I): CB 42.926 42.926 41.029 1.897 RESID 8 (I): H 8.628 8.628 8.111 0.517 RESID 9 (S): N 120.939 120.939 120.128 0.811 RESID 9 (S): HA 4.907 4.907 4.844 0.063 RESID 9 (S): C 173.176 173.176 173.146 0.030 RESID 9 (S): CA 56.291 56.291 56.769 -0.478 RESID 9 (S): CB 65.325 65.325 66.488 -1.163 RESID 9 (S): H 8.761 8.761 8.993 -0.232 RESID 10 (I): N 126.047 126.047 122.628 3.419 RESID 10 (I): HA 5.477 5.477 4.573 0.904 RESID 10 (I): C 175.259 175.259 176.444 -1.185 RESID 10 (I): CA 59.092 59.092 58.913 0.179 RESID 10 (I): CB 39.842 39.842 38.019 1.823 RESID 10 (I): H 8.852 8.852 8.493 0.359 RESID 11 (S): N 122.938 122.938 123.227 -0.289 RESID 11 (S): HA 4.704 4.704 4.988 -0.284 RESID 11 (S): C 170.288 170.288 173.512 -3.224 RESID 11 (S): CA 55.401 55.401 56.746 -1.345 RESID 11 (S): CB 65.248 65.248 64.737 0.511 RESID 11 (S): H 9.108 9.108 8.935 0.173 RESID 12 (P): HA 4.697 4.697 4.436 0.261 RESID 12 (P): C 175.467 175.467 175.906 -0.439 RESID 12 (P): CA 61.456 61.456 63.725 -2.269 RESID 12 (P): CB 34.906 34.906 32.031 2.876 RESID 13 (I): N 118.003 118.003 119.869 -1.866 RESID 13 (I): HA 4.351 4.351 4.145 0.206 RESID 13 (I): C 176.535 176.535 176.662 -0.127 RESID 13 (I): CA 61.092 61.092 60.474 0.618 RESID 13 (I): CB 39.233 39.233 37.839 1.394 RESID 13 (I): H 8.233 8.233 8.422 -0.189 RESID 14 (N): N 122.727 122.727 125.316 -2.589 RESID 14 (N): HA 4.776 4.776 4.476 0.300 RESID 14 (N): C 175.286 175.286 174.268 1.018 RESID 14 (N): CA 53.586 53.586 55.464 -1.878 RESID 14 (N): CB 37.496 37.496 38.524 -1.028 RESID 14 (N): H 8.501 8.501 8.545 -0.044 RESID 15 (T): N 114.899 114.899 112.505 2.394 RESID 15 (T): HA 4.587 4.587 4.515 0.072 RESID 15 (T): C 173.339 173.339 172.511 0.828 RESID 15 (T): CA 61.059 61.059 61.630 -0.571 RESID 15 (T): CB 69.683 69.683 70.247 -0.564 RESID 15 (T): H 8.878 8.878 8.238 0.640 RESID 16 (N): N 119.994 119.994 123.759 -3.765 RESID 16 (N): HA 5.814 5.814 5.732 0.082 RESID 16 (N): C 173.995 173.995 173.212 0.783 RESID 16 (N): CA 52.386 52.386 53.226 -0.840 RESID 16 (N): CB 41.379 41.379 43.168 -1.789 RESID 16 (N): H 8.293 8.293 8.301 -0.008 RESID 17 (I): N 118.356 118.356 121.156 -2.800 RESID 17 (I): HA 4.723 4.723 4.336 0.387 RESID 17 (I): C 173.556 173.556 174.312 -0.756 RESID 17 (I): CA 59.491 59.491 59.597 -0.106 RESID 17 (I): CB 42.437 42.437 42.283 0.154 RESID 17 (I): H 8.962 8.962 8.100 0.862 RESID 18 (N): N 122.798 122.798 121.947 0.851 RESID 18 (N): HA 5.539 5.539 4.979 0.560 RESID 18 (N): C 176.607 176.607 175.273 1.334 RESID 18 (N): CA 51.292 51.292 51.670 -0.378 RESID 18 (N): CB 39.343 39.343 39.987 -0.644 RESID 18 (N): H 8.404 8.404 8.463 -0.059 RESID 19 (T): C 175.737 175.737 175.067 0.670 RESID 19 (T): CA 62.695 62.695 63.240 -0.545 RESID 19 (T): CB 68.758 68.758 68.931 -0.173 RESID 20 (T): N 113.750 113.750 115.256 -1.506 RESID 20 (T): HA 4.281 4.281 3.873 0.408 RESID 20 (T): C 173.630 173.630 173.532 0.098 RESID 20 (T): CA 64.559 64.559 63.719 0.840 RESID 20 (T): CB 69.925 69.925 67.009 2.916 RESID 20 (T): H 8.400 8.400 8.602 -0.202 RESID 21 (V): N 124.237 124.237 119.972 4.265 RESID 21 (V): HA 4.248 4.248 4.245 0.003 RESID 21 (V): C 175.464 175.464 174.501 0.963 RESID 21 (V): CA 62.273 62.273 60.912 1.361 RESID 21 (V): H 7.953 7.953 7.472 0.481 RESID 22 (S): HA 5.542 5.542 4.873 0.669 RESID 22 (S): C 173.145 173.145 173.527 -0.382 RESID 22 (S): CA 58.153 58.153 57.215 0.938 RESID 22 (S): CB 64.768 64.768 63.915 0.853 RESID 23 (K): N 124.177 124.177 126.794 -2.617 RESID 23 (K): HA 4.510 4.510 4.484 0.026 RESID 23 (K): C 173.847 173.847 174.030 -0.183 RESID 23 (K): CA 54.951 54.951 55.330 -0.379 RESID 23 (K): CB 36.916 36.916 35.194 1.722 RESID 23 (K): H 9.372 9.372 7.964 1.408 RESID 24 (Q): N 128.777 128.777 125.347 3.430 RESID 24 (Q): HA 3.684 3.684 4.335 -0.651 RESID 24 (Q): C 173.229 173.229 174.073 -0.844 RESID 24 (Q): CA 56.128 56.128 54.119 2.009 RESID 24 (Q): CB 29.518 29.518 31.191 -1.673 RESID 24 (Q): H 8.742 8.742 8.273 0.469 RESID 25 (F): N 128.481 128.481 118.802 9.679 RESID 25 (F): HA 5.005 5.005 4.544 0.461 RESID 25 (F): C 174.268 174.268 173.342 0.926 RESID 25 (F): CA 56.358 56.358 54.644 1.714 RESID 25 (F): CB 40.833 40.833 40.280 0.553 RESID 25 (F): H 7.728 7.728 6.423 1.305 RESID 26 (F): N 114.641 114.641 118.183 -3.542 RESID 26 (F): HA 5.527 5.527 5.160 0.367 RESID 26 (F): C 175.679 175.679 175.198 0.481 RESID 26 (F): CA 56.151 56.151 55.767 0.384 RESID 26 (F): CB 42.737 42.737 42.556 0.181 RESID 26 (F): H 9.354 9.354 8.027 1.327 RESID 27 (A): N 123.352 123.352 123.283 0.069 RESID 27 (A): HA 5.205 5.205 5.242 -0.037 RESID 27 (A): C 174.966 174.966 175.516 -0.550 RESID 27 (A): CA 49.946 49.946 50.660 -0.714 RESID 27 (A): CB 21.890 21.890 21.875 0.015 RESID 27 (A): H 8.935 8.935 9.627 -0.692 RESID 28 (V): N 122.875 122.875 124.157 -1.282 RESID 28 (V): HA 4.667 4.667 4.696 -0.029 RESID 28 (V): C 177.371 177.371 175.292 2.079 RESID 28 (V): CA 61.214 61.214 60.587 0.627 RESID 28 (V): CB 34.295 34.295 33.929 0.366 RESID 28 (V): H 8.933 8.933 8.795 0.138 RESID 29 (G): N 118.628 118.628 114.785 3.843 RESID 29 (G): C 171.637 171.637 172.254 -0.617 RESID 29 (G): CA 45.056 45.056 43.344 1.712 RESID 29 (G): H 9.852 9.852 8.607 1.245 RESID 30 (T): N 119.749 119.749 121.178 -1.429 RESID 30 (T): HA 5.033 5.033 5.227 -0.194 RESID 30 (T): C 173.854 173.854 173.843 0.011 RESID 30 (T): CA 62.384 62.384 61.542 0.842 RESID 30 (T): CB 69.631 69.631 70.949 -1.318 RESID 30 (T): H 8.632 8.632 8.522 0.110 RESID 31 (Y): N 126.778 126.778 127.332 -0.554 RESID 31 (Y): HA 5.019 5.019 4.927 0.092 RESID 31 (Y): C 179.438 179.438 178.082 1.356 RESID 31 (Y): CA 58.012 58.012 58.332 -0.320 RESID 31 (Y): CB 40.870 40.870 39.440 1.430 RESID 31 (Y): H 9.411 9.411 9.102 0.309 RESID 32 (S): N 118.249 118.249 118.100 0.149 RESID 32 (S): HA 4.112 4.112 4.283 -0.171 RESID 32 (S): C 174.175 174.175 175.213 -1.038 RESID 32 (S): CA 61.407 61.407 60.820 0.587 RESID 32 (S): CB 62.779 62.779 62.782 -0.003 RESID 32 (S): H 9.767 9.767 9.048 0.719 RESID 33 (D): N 119.614 119.614 120.252 -0.638 RESID 33 (D): HA 4.734 4.734 4.728 0.006 RESID 33 (D): C 177.097 177.097 177.203 -0.106 RESID 33 (D): CA 52.676 52.676 54.194 -1.518 RESID 33 (D): CB 40.521 40.521 40.195 0.326 RESID 33 (D): H 7.702 7.702 8.046 -0.344 RESID 34 (G): N 108.749 108.749 107.148 1.601 RESID 34 (G): C 174.828 174.828 174.600 0.228 RESID 34 (G): CA 45.293 45.293 45.602 -0.309 RESID 34 (G): H 8.420 8.420 8.420 0.000 RESID 35 (T): N 113.544 113.544 116.723 -3.179 RESID 35 (T): HA 4.297 4.297 4.444 -0.147 RESID 35 (T): C 173.074 173.074 173.499 -0.425 RESID 35 (T): CA 62.762 62.762 62.366 0.396 RESID 35 (T): CB 71.079 71.079 70.171 0.908 RESID 35 (T): H 7.863 7.863 7.792 0.071 RESID 36 (K): N 118.248 118.248 122.052 -3.804 RESID 36 (K): HA 5.927 5.927 5.482 0.445 RESID 36 (K): C 176.847 176.847 175.264 1.583 RESID 36 (K): CA 54.531 54.531 55.002 -0.471 RESID 36 (K): CB 36.923 36.923 36.444 0.479 RESID 36 (K): H 8.374 8.374 8.430 -0.056 RESID 37 (A): N 121.621 121.621 124.356 -2.735 RESID 37 (A): HA 4.668 4.668 4.575 0.093 RESID 37 (A): C 175.556 175.556 174.576 0.980 RESID 37 (A): CA 51.377 51.377 51.801 -0.424 RESID 37 (A): CB 23.537 23.537 21.835 1.702 RESID 37 (A): H 8.892 8.892 8.451 0.441 RESID 38 (D): N 121.602 121.602 121.269 0.333 RESID 38 (D): HA 4.860 4.860 4.968 -0.108 RESID 38 (D): C 176.487 176.487 176.670 -0.183 RESID 38 (D): CA 55.234 55.234 54.463 0.771 RESID 38 (D): CB 40.775 40.775 41.136 -0.361 RESID 38 (D): H 8.983 8.983 8.542 0.441 RESID 39 (L): N 128.342 128.342 126.382 1.960 RESID 39 (L): HA 4.861 4.861 4.644 0.217 RESID 39 (L): C 177.565 177.565 177.562 0.003 RESID 39 (L): CA 53.590 53.590 54.203 -0.613 RESID 39 (L): CB 43.933 43.933 41.426 2.507 RESID 39 (L): H 9.218 9.218 8.581 0.637 RESID 40 (T): N 122.567 122.567 117.234 5.333 RESID 40 (T): HA 4.526 4.526 4.412 0.114 RESID 40 (T): C 174.562 174.562 176.185 -1.623 RESID 40 (T): CA 69.870 69.870 67.925 1.945 RESID 40 (T): CB 69.268 69.268 68.814 0.454 RESID 40 (T): H 8.983 8.983 8.810 0.173 RESID 41 (S): N 109.895 109.895 114.384 -4.489 RESID 41 (S): HA 4.465 4.465 4.600 -0.135 RESID 41 (S): C 174.686 174.686 174.995 -0.309 RESID 41 (S): CA 59.960 59.960 60.393 -0.433 RESID 41 (S): CB 63.643 63.643 62.916 0.727 RESID 41 (S): H 8.749 8.749 8.650 0.099 RESID 42 (S): N 117.037 117.037 117.285 -0.248 RESID 42 (S): HA 4.706 4.706 4.857 -0.151 RESID 42 (S): C 175.240 175.240 175.339 -0.099 RESID 42 (S): CA 59.742 59.742 58.806 0.936 RESID 42 (S): CB 64.724 64.724 64.680 0.044 RESID 42 (S): H 8.056 8.056 7.944 0.112 RESID 43 (V): N 113.914 113.914 118.969 -5.055 RESID 43 (V): HA 4.312 4.312 4.816 -0.504 RESID 43 (V): C 174.501 174.501 174.929 -0.428 RESID 43 (V): CA 61.072 61.072 60.484 0.588 RESID 43 (V): CB 32.398 32.398 32.775 -0.377 RESID 43 (V): H 7.498 7.498 8.165 -0.667 RESID 44 (T): N 116.194 116.194 120.432 -4.238 RESID 44 (T): HA 4.515 4.515 4.728 -0.213 RESID 44 (T): C 175.110 175.110 173.961 1.149 RESID 44 (T): CA 62.468 62.468 62.279 0.189 RESID 44 (T): CB 69.914 69.914 70.301 -0.387 RESID 44 (T): H 9.020 9.020 8.320 0.700 RESID 45 (W): N 133.716 133.716 128.905 4.811 RESID 45 (W): HA 5.384 5.384 4.863 0.521 RESID 45 (W): C 176.565 176.565 176.304 0.261 RESID 45 (W): CA 56.734 56.734 56.508 0.226 RESID 45 (W): CB 31.495 31.495 30.732 0.763 RESID 45 (W): H 9.667 9.667 8.864 0.803 RESID 46 (S): N 117.142 117.142 117.803 -0.661 RESID 46 (S): HA 4.620 4.620 4.822 -0.202 RESID 46 (S): C 171.333 171.333 172.671 -1.338 RESID 46 (S): CA 58.013 58.013 57.308 0.705 RESID 46 (S): CB 65.605 65.605 65.891 -0.286 RESID 46 (S): H 10.001 10.001 8.357 1.644 RESID 47 (S): N 112.791 112.791 116.920 -4.129 RESID 47 (S): HA 5.530 5.530 5.281 0.249 RESID 47 (S): C 176.141 176.141 175.013 1.128 RESID 47 (S): CA 53.591 53.591 55.889 -2.298 RESID 47 (S): CB 66.167 66.167 65.905 0.262 RESID 47 (S): H 8.594 8.594 8.534 0.060 RESID 48 (S): N 122.562 122.562 118.380 4.182 RESID 48 (S): HA 4.289 4.289 4.300 -0.011 RESID 48 (S): C 174.767 174.767 175.954 -1.187 RESID 48 (S): CA 60.419 60.419 61.038 -0.619 RESID 48 (S): CB 62.630 62.630 63.474 -0.844 RESID 48 (S): H 9.685 9.685 8.458 1.227 RESID 49 (N): N 118.253 118.253 122.464 -4.211 RESID 49 (N): HA 4.733 4.733 4.666 0.067 RESID 49 (N): C 175.845 175.845 175.358 0.487 RESID 49 (N): CA 53.566 53.566 53.354 0.212 RESID 49 (N): CB 38.084 38.084 37.558 0.526 RESID 49 (N): H 8.006 8.006 7.934 0.072 RESID 50 (Q): HA 4.544 4.544 4.239 0.305 RESID 50 (Q): C 175.944 175.944 176.919 -0.975 RESID 50 (Q): CA 57.462 57.462 58.510 -1.048 RESID 50 (Q): CB 28.913 28.913 28.963 -0.050 RESID 51 (S): N 113.229 113.229 113.296 -0.067 RESID 51 (S): HA 4.302 4.302 4.359 -0.057 RESID 51 (S): C 173.524 173.524 175.443 -1.919 RESID 51 (S): CA 59.973 59.973 60.625 -0.652 RESID 51 (S): CB 62.832 62.832 63.581 -0.749 RESID 51 (S): H 8.205 8.205 8.452 -0.247 RESID 52 (Q): N 116.510 116.510 117.881 -1.371 RESID 52 (Q): HA 4.558 4.558 4.433 0.125 RESID 52 (Q): C 176.697 176.697 174.167 2.530 RESID 52 (Q): CA 56.116 56.116 55.965 0.151 RESID 52 (Q): CB 29.584 29.584 29.376 0.208 RESID 52 (Q): H 7.277 7.277 8.279 -1.002 RESID 53 (A): N 119.325 119.325 118.581 0.744 RESID 53 (A): HA 4.908 4.908 4.655 0.253 RESID 53 (A): C 174.225 174.225 174.689 -0.464 RESID 53 (A): CA 52.378 52.378 51.732 0.646 RESID 53 (A): CB 22.096 22.096 22.070 0.026 RESID 53 (A): H 8.150 8.150 7.675 0.475 RESID 54 (K): N 120.764 120.764 119.950 0.814 RESID 54 (K): HA 4.909 4.909 4.858 0.051 RESID 54 (K): C 173.892 173.892 174.412 -0.520 RESID 54 (K): CA 53.762 53.762 55.231 -1.469 RESID 54 (K): CB 36.108 36.108 36.191 -0.082 RESID 54 (K): H 8.397 8.397 8.084 0.313 RESID 55 (V): N 118.409 118.409 124.534 -6.125 RESID 55 (V): HA 4.933 4.933 4.451 0.482 RESID 55 (V): C 172.770 172.770 174.937 -2.167 RESID 55 (V): CA 58.070 58.070 61.241 -3.171 RESID 55 (V): CB 34.874 34.874 32.487 2.387 RESID 55 (V): H 8.748 8.748 8.592 0.156 RESID 56 (S): N 119.976 119.976 125.078 -5.102 RESID 56 (S): HA 4.364 4.364 4.790 -0.426 RESID 56 (S): C 174.635 174.635 172.877 1.758 RESID 56 (S): CA 57.399 57.399 57.801 -0.402 RESID 56 (S): CB 63.633 63.633 64.688 -1.055 RESID 56 (S): H 7.851 7.851 8.566 -0.715 RESID 57 (N): N 124.627 124.627 122.573 2.054 RESID 57 (N): HA 5.257 5.257 4.977 0.280 RESID 57 (N): C 174.450 174.450 174.183 0.267 RESID 57 (N): CA 53.388 53.388 52.432 0.956 RESID 57 (N): CB 41.530 41.530 39.830 1.700 RESID 57 (N): H 9.190 9.190 8.398 0.792 RESID 58 (A): N 127.007 127.007 124.605 2.402 RESID 58 (A): HA 4.338 4.338 4.622 -0.284 RESID 58 (A): C 178.628 178.628 177.957 0.671 RESID 58 (A): CA 52.228 52.228 51.286 0.942 RESID 58 (A): CB 18.910 18.910 20.296 -1.386 RESID 58 (A): H 8.121 8.121 8.497 -0.376 RESID 59 (S): N 116.407 116.407 112.856 3.551 RESID 59 (S): HA 4.888 4.888 4.219 0.669 RESID 59 (S): C 176.729 176.729 175.461 1.268 RESID 59 (S): CA 62.500 62.500 60.916 1.584 RESID 59 (S): CB 63.113 63.113 63.268 -0.155 RESID 59 (S): H 8.767 8.767 8.632 0.135 RESID 60 (E): N 117.093 117.093 117.764 -0.671 RESID 60 (E): HA 4.232 4.232 4.380 -0.148 RESID 60 (E): C 177.467 177.467 177.150 0.317 RESID 60 (E): CA 58.716 58.716 57.409 1.307 RESID 60 (E): CB 29.611 29.611 29.579 0.032 RESID 60 (E): H 9.190 9.190 8.530 0.660 RESID 61 (T): N 107.270 107.270 109.136 -1.866 RESID 61 (T): HA 4.820 4.820 4.441 0.379 RESID 61 (T): C 173.068 173.068 174.890 -1.822 RESID 61 (T): CA 59.191 59.191 60.870 -1.679 RESID 61 (T): CB 69.219 69.219 69.971 -0.752 RESID 61 (T): H 7.369 7.369 7.686 -0.317 RESID 62 (K): N 122.917 122.917 123.637 -0.720 RESID 62 (K): HA 3.686 3.686 4.080 -0.394 RESID 62 (K): C 178.225 178.225 176.724 1.501 RESID 62 (K): CA 58.121 58.121 58.247 -0.126 RESID 62 (K): CB 33.290 33.290 32.476 0.814 RESID 62 (K): H 6.924 6.924 7.749 -0.825 RESID 63 (G): N 111.784 111.784 108.899 2.885 RESID 63 (G): C 171.831 171.831 171.961 -0.130 RESID 63 (G): CA 44.355 44.355 44.193 0.162 RESID 63 (G): H 7.966 7.966 8.491 -0.525 RESID 64 (L): N 120.854 120.854 120.523 0.331 RESID 64 (L): HA 4.060 4.060 4.334 -0.274 RESID 64 (L): C 176.666 176.666 173.952 2.714 RESID 64 (L): CA 55.563 55.563 53.456 2.107 RESID 64 (L): CB 43.073 43.073 44.008 -0.935 RESID 64 (L): H 7.785 7.785 7.411 0.374 RESID 65 (V): N 135.184 135.184 125.569 9.615 RESID 65 (V): HA 4.636 4.636 4.413 0.223 RESID 65 (V): C 174.956 174.956 174.504 0.452 RESID 65 (V): CA 61.323 61.323 60.824 0.499 RESID 65 (V): CB 32.996 32.996 35.409 -2.413 RESID 65 (V): H 8.973 8.973 7.694 1.278 RESID 66 (T): N 121.955 121.955 122.253 -0.298 RESID 66 (T): HA 4.774 4.774 4.639 0.135 RESID 66 (T): C 174.266 174.266 173.335 0.931 RESID 66 (T): CA 61.225 61.225 61.656 -0.431 RESID 66 (T): CB 71.190 71.190 70.790 0.400 RESID 66 (T): H 8.947 8.947 8.124 0.823 RESID 67 (G): N 114.304 114.304 113.429 0.875 RESID 67 (G): C 172.326 172.326 173.924 -1.598 RESID 67 (G): CA 46.232 46.232 43.862 2.369 RESID 67 (G): H 9.201 9.201 8.138 1.063 RESID 68 (I): N 126.492 126.492 124.674 1.818 RESID 68 (I): HA 4.123 4.123 3.862 0.261 RESID 68 (I): C 175.021 175.021 175.043 -0.022 RESID 68 (I): CA 61.608 61.608 63.874 -2.266 RESID 68 (I): CB 39.154 39.154 38.498 0.656 RESID 68 (I): H 8.927 8.927 7.857 1.070 RESID 69 (A): N 122.378 122.378 117.793 4.585 RESID 69 (A): HA 4.395 4.395 4.466 -0.071 RESID 69 (A): C 174.111 174.111 175.157 -1.046 RESID 69 (A): CA 51.859 51.859 52.633 -0.774 RESID 69 (A): CB 22.057 22.057 20.091 1.966 RESID 69 (A): H 8.413 8.413 7.425 0.988 RESID 70 (S): N 110.668 110.668 119.676 -9.008 RESID 70 (S): HA 4.013 4.013 4.555 -0.542 RESID 70 (S): C 174.180 174.180 173.312 0.868 RESID 70 (S): CA 58.620 58.620 57.380 1.240 RESID 70 (S): CB 64.114 64.114 65.091 -0.977 RESID 70 (S): H 8.109 8.109 7.962 0.147 RESID 71 (G): N 108.506 108.506 107.211 1.295 RESID 71 (G): C 170.868 170.868 173.050 -2.182 RESID 71 (G): CA 44.343 44.343 45.060 -0.717 RESID 71 (G): H 8.055 8.055 8.838 -0.783 RESID 72 (N): N 116.234 116.234 118.475 -2.241 RESID 72 (N): HA 4.892 4.892 5.474 -0.582 RESID 72 (N): C 171.109 171.109 172.865 -1.756 RESID 72 (N): CA 51.409 51.409 51.422 -0.013 RESID 72 (N): CB 39.972 39.972 40.508 -0.535 RESID 72 (N): H 8.238 8.238 8.372 -0.134 RESID 73 (P): C 173.522 173.522 175.816 -2.294 RESID 73 (P): CA 63.322 63.322 62.524 0.798 RESID 73 (P): CB 32.053 32.053 33.163 -1.110 RESID 74 (T): N 115.192 115.192 118.336 -3.144 RESID 74 (T): HA 4.399 4.399 4.613 -0.214 RESID 74 (T): C 173.467 173.467 173.545 -0.078 RESID 74 (T): CA 61.852 61.852 62.424 -0.572 RESID 74 (T): CB 70.609 70.609 70.527 0.082 RESID 74 (T): H 8.775 8.775 8.049 0.726 RESID 75 (I): HA 4.883 4.883 4.850 0.033 RESID 75 (I): CA 61.787 61.787 59.733 2.054 RESID 75 (I): CB 36.867 36.867 39.616 -2.749 RESID 76 (I): N 126.694 126.694 127.458 -0.764 RESID 76 (I): HA 4.675 4.675 4.614 0.061 RESID 76 (I): C 173.870 173.870 174.334 -0.464 RESID 76 (I): CA 60.543 60.543 59.878 0.665 RESID 76 (I): CB 40.920 40.920 40.653 0.267 RESID 76 (I): H 8.982 8.982 8.602 0.380 RESID 77 (A): N 126.455 126.455 130.473 -4.018 RESID 77 (A): HA 4.499 4.499 5.120 -0.621 RESID 77 (A): C 175.857 175.857 176.107 -0.250 RESID 77 (A): CA 49.793 49.793 49.553 0.240 RESID 77 (A): CB 21.672 21.672 21.397 0.275 RESID 77 (A): H 8.431 8.431 8.905 -0.474 RESID 78 (T): N 116.767 116.767 120.526 -3.759 RESID 78 (T): HA 4.849 4.849 4.579 0.270 RESID 78 (T): C 173.211 173.211 172.553 0.658 RESID 78 (T): CA 61.343 61.343 61.932 -0.589 RESID 78 (T): CB 71.627 71.627 71.002 0.625 RESID 78 (T): H 8.135 8.135 8.288 -0.153 RESID 79 (Y): N 127.950 127.950 128.620 -0.670 RESID 79 (Y): HA 4.629 4.629 4.742 -0.113 RESID 79 (Y): C 174.921 174.921 174.991 -0.070 RESID 79 (Y): CA 57.506 57.506 56.793 0.713 RESID 79 (Y): CB 40.572 40.572 40.755 -0.184 RESID 79 (Y): H 9.136 9.136 8.753 0.383 RESID 80 (G): N 118.393 118.393 116.014 2.379 RESID 80 (G): C 174.902 174.902 174.276 0.626 RESID 80 (G): CA 46.869 46.869 46.235 0.634 RESID 80 (G): H 8.786 8.786 8.052 0.734 RESID 81 (S): N 113.872 113.872 118.143 -4.271 RESID 81 (S): HA 4.348 4.348 4.549 -0.201 RESID 81 (S): C 173.279 173.279 173.640 -0.361 RESID 81 (S): CA 58.658 58.658 58.681 -0.023 RESID 81 (S): CB 63.490 63.490 64.032 -0.542 RESID 81 (S): H 7.878 7.878 8.212 -0.334 RESID 82 (V): N 124.320 124.320 123.666 0.654 RESID 82 (V): HA 4.249 4.249 4.349 -0.100 RESID 82 (V): C 173.455 173.455 173.944 -0.489 RESID 82 (V): CA 61.652 61.652 61.240 0.412 RESID 82 (V): CB 33.466 33.466 34.989 -1.523 RESID 82 (V): H 7.845 7.845 7.820 0.025 RESID 83 (S): N 119.056 119.056 120.906 -1.850 RESID 83 (S): HA 5.507 5.507 5.023 0.484 RESID 83 (S): C 173.841 173.841 173.411 0.430 RESID 83 (S): CA 56.624 56.624 56.539 0.085 RESID 83 (S): CB 66.733 66.733 66.486 0.248 RESID 83 (S): H 8.549 8.549 8.413 0.136 RESID 84 (G): N 111.431 111.431 108.461 2.970 RESID 84 (G): C 171.253 171.253 172.273 -1.020 RESID 84 (G): CA 44.283 44.283 44.130 0.153 RESID 84 (G): H 8.957 8.957 8.878 0.079 RESID 85 (N): N 114.909 114.909 119.489 -4.580 RESID 85 (N): HA 5.899 5.899 5.249 0.650 RESID 85 (N): C 174.553 174.553 174.487 0.066 RESID 85 (N): CA 52.794 52.794 52.316 0.478 RESID 85 (N): CB 43.146 43.146 41.836 1.310 RESID 85 (N): H 8.752 8.752 8.441 0.311 RESID 86 (T): N 114.501 114.501 117.425 -2.924 RESID 86 (T): HA 4.677 4.677 4.653 0.024 RESID 86 (T): C 170.890 170.890 172.699 -1.809 RESID 86 (T): CA 61.715 61.715 60.558 1.157 RESID 86 (T): CB 70.636 70.636 70.477 0.159 RESID 86 (T): H 8.922 8.922 8.499 0.423 RESID 87 (I): N 125.857 125.857 124.537 1.320 RESID 87 (I): HA 4.542 4.542 4.227 0.315 RESID 87 (I): C 175.495 175.495 175.189 0.306 RESID 87 (I): CA 61.243 61.243 60.535 0.708 RESID 87 (I): CB 39.423 39.423 38.893 0.530 RESID 87 (I): H 8.020 8.020 8.269 -0.249 RESID 88 (L): N 129.304 129.304 129.201 0.103 RESID 88 (L): HA 4.683 4.683 4.698 -0.015 RESID 88 (L): C 174.979 174.979 175.722 -0.743 RESID 88 (L): CA 53.738 53.738 53.644 0.094 RESID 88 (L): CB 45.636 45.636 44.497 1.139 RESID 88 (L): H 8.797 8.797 8.214 0.583 RESID 89 (T): N 117.751 117.751 116.869 0.882 RESID 89 (T): HA 4.749 4.749 4.600 0.149 RESID 89 (T): C 173.269 173.269 173.500 -0.231 RESID 89 (T): CA 62.794 62.794 61.611 1.183 RESID 89 (T): CB 70.202 70.202 71.043 -0.841 RESID 89 (T): H 7.882 7.882 8.365 -0.483 RESID 90 (V): N 127.485 127.485 125.373 2.112 RESID 90 (V): HA 4.837 4.837 4.058 0.779 RESID 90 (V): C 176.460 176.460 174.705 1.755 RESID 90 (V): CA 60.411 60.411 62.719 -2.308 RESID 90 (V): CB 31.659 31.659 30.550 1.109 RESID 90 (V): H 9.139 9.139 8.736 0.403 RESID 91 (N): N 126.674 126.674 126.303 0.371 RESID 91 (N): HA 4.839 4.839 4.938 -0.099 RESID 91 (N): C 174.311 174.311 173.605 0.706 RESID 91 (N): CA 52.779 52.779 51.809 0.970 RESID 91 (N): CB 40.777 40.777 42.704 -1.927 RESID 91 (N): H 8.992 8.992 8.067 0.925 RESID 92 (K): N 122.622 122.622 121.457 1.165 RESID 92 (K): HA 4.418 4.418 4.798 -0.380 RESID 92 (K): C 176.757 176.757 176.141 0.616 RESID 92 (K): CA 56.470 56.470 56.192 0.278 RESID 92 (K): CB 33.302 33.302 33.778 -0.476 RESID 92 (K): H 8.556 8.556 8.431 0.125 RESID 93 (T): N 119.358 119.358 118.451 0.907 RESID 93 (T): HA 4.315 4.315 4.490 -0.175 RESID 93 (T): C 174.018 174.018 173.459 0.559 RESID 93 (T): CA 62.060 62.060 61.803 0.257 RESID 93 (T): CB 69.715 69.715 70.355 -0.640 RESID 93 (T): H 8.439 8.439 8.326 0.113 RESID 94 (D): N 124.142 124.142 125.856 -1.714 RESID 94 (D): HA 4.665 4.665 4.711 -0.046 RESID 94 (D): C 175.464 175.464 176.314 -0.850 RESID 94 (D): CA 54.515 54.515 53.473 1.042 RESID 94 (D): CB 41.117 41.117 41.285 -0.168 RESID 94 (D): H 8.583 8.583 8.537 0.046 N HA C CA CB H RESID 4 (T): -0.513 0.019 0.384 0.117 -0.060 0.506 RESID 5 (L): 3.851 -0.778 -0.793 1.498 -1.264 0.528 RESID 6 (S): 0.687 0.180 -0.601 -0.561 0.202 0.216 RESID 7 (S): 1.449 -0.213 -0.504 0.070 -0.257 0.263 RESID 8 (I): 3.421 -0.363 -1.025 0.715 1.897 0.517 RESID 9 (S): 0.811 0.063 0.030 -0.478 -1.163 -0.232 RESID 10 (I): 3.419 0.904 -1.185 0.179 1.823 0.359 RESID 11 (S): -0.289 -0.284 -3.224 -1.345 0.511 0.173 RESID 12 (P): ----- 0.261 -0.439 -2.269 2.876 ----- RESID 13 (I): -1.866 0.206 -0.127 0.618 1.394 -0.189 RESID 14 (N): -2.589 0.300 1.018 -1.878 -1.028 -0.044 RESID 15 (T): 2.394 0.072 0.828 -0.571 -0.564 0.640 RESID 16 (N): -3.765 0.082 0.783 -0.840 -1.789 -0.008 RESID 17 (I): -2.800 0.387 -0.756 -0.106 0.154 0.862 RESID 18 (N): 0.851 0.560 1.334 -0.378 -0.644 -0.059 RESID 19 (T): ----- ----- 0.670 -0.545 -0.173 ----- RESID 20 (T): -1.506 0.408 0.098 0.840 2.916 -0.202 RESID 21 (V): 4.265 0.003 0.963 1.361 ----- 0.481 RESID 22 (S): ----- 0.669 -0.382 0.938 0.853 ----- RESID 23 (K): -2.617 0.026 -0.183 -0.379 1.722 1.408 RESID 24 (Q): 3.430 -0.651 -0.844 2.009 -1.673 0.469 RESID 25 (F): 9.679 0.461 0.926 1.714 0.553 1.305 RESID 26 (F): -3.542 0.367 0.481 0.384 0.181 1.327 RESID 27 (A): 0.069 -0.037 -0.550 -0.714 0.015 -0.692 RESID 28 (V): -1.282 -0.029 2.079 0.627 0.366 0.138 RESID 29 (G): 3.843 ----- -0.617 1.712 ----- 1.245 RESID 30 (T): -1.429 -0.194 0.011 0.842 -1.318 0.110 RESID 31 (Y): -0.554 0.092 1.356 -0.320 1.430 0.309 RESID 32 (S): 0.149 -0.171 -1.038 0.587 -0.003 0.719 RESID 33 (D): -0.638 0.006 -0.106 -1.518 0.326 -0.344 RESID 34 (G): 1.601 ----- 0.228 -0.309 ----- 0.000 RESID 35 (T): -3.179 -0.147 -0.425 0.396 0.908 0.071 RESID 36 (K): -3.804 0.445 1.583 -0.471 0.479 -0.056 RESID 37 (A): -2.735 0.093 0.980 -0.424 1.702 0.441 RESID 38 (D): 0.333 -0.108 -0.183 0.771 -0.361 0.441 RESID 39 (L): 1.960 0.217 0.003 -0.613 2.507 0.637 RESID 40 (T): 5.333 0.114 -1.623 1.945 0.454 0.173 RESID 41 (S): -4.489 -0.135 -0.309 -0.433 0.727 0.099 RESID 42 (S): -0.248 -0.151 -0.099 0.936 0.044 0.112 RESID 43 (V): -5.055 -0.504 -0.428 0.588 -0.377 -0.667 RESID 44 (T): -4.238 -0.213 1.149 0.189 -0.387 0.700 RESID 45 (W): 4.811 0.521 0.261 0.226 0.763 0.803 RESID 46 (S): -0.661 -0.202 -1.338 0.705 -0.286 1.644 RESID 47 (S): -4.129 0.249 1.128 -2.298 0.262 0.060 RESID 48 (S): 4.182 -0.011 -1.187 -0.619 -0.844 1.227 RESID 49 (N): -4.211 0.067 0.487 0.212 0.526 0.072 RESID 50 (Q): ----- 0.305 -0.975 -1.048 -0.050 ----- RESID 51 (S): -0.067 -0.057 -1.919 -0.652 -0.749 -0.247 RESID 52 (Q): -1.371 0.125 2.530 0.151 0.208 -1.002 RESID 53 (A): 0.744 0.253 -0.464 0.646 0.026 0.475 RESID 54 (K): 0.814 0.051 -0.520 -1.469 -0.082 0.313 RESID 55 (V): -6.125 0.482 -2.167 -3.171 2.387 0.156 RESID 56 (S): -5.102 -0.426 1.758 -0.402 -1.055 -0.715 RESID 57 (N): 2.054 0.280 0.267 0.956 1.700 0.792 RESID 58 (A): 2.402 -0.284 0.671 0.942 -1.386 -0.376 RESID 59 (S): 3.551 0.669 1.268 1.584 -0.155 0.135 RESID 60 (E): -0.671 -0.148 0.317 1.307 0.032 0.660 RESID 61 (T): -1.866 0.379 -1.822 -1.679 -0.752 -0.317 RESID 62 (K): -0.720 -0.394 1.501 -0.126 0.814 -0.825 RESID 63 (G): 2.885 ----- -0.130 0.162 ----- -0.525 RESID 64 (L): 0.331 -0.274 2.714 2.107 -0.935 0.374 RESID 65 (V): 9.615 0.223 0.452 0.499 -2.413 1.278 RESID 66 (T): -0.298 0.135 0.931 -0.431 0.400 0.823 RESID 67 (G): 0.875 ----- -1.598 2.369 ----- 1.063 RESID 68 (I): 1.818 0.261 -0.022 -2.266 0.656 1.070 RESID 69 (A): 4.585 -0.071 -1.046 -0.774 1.966 0.988 RESID 70 (S): -9.008 -0.542 0.868 1.240 -0.977 0.147 RESID 71 (G): 1.295 ----- -2.182 -0.717 ----- -0.783 RESID 72 (N): -2.241 -0.582 -1.756 -0.013 -0.535 -0.134 RESID 73 (P): ----- ----- -2.294 0.798 -1.110 ----- RESID 74 (T): -3.144 -0.214 -0.078 -0.572 0.082 0.726 RESID 75 (I): ----- 0.033 ----- 2.054 -2.749 ----- RESID 76 (I): -0.764 0.061 -0.464 0.665 0.267 0.380 RESID 77 (A): -4.018 -0.621 -0.250 0.240 0.275 -0.474 RESID 78 (T): -3.759 0.270 0.658 -0.589 0.625 -0.153 RESID 79 (Y): -0.670 -0.113 -0.070 0.713 -0.184 0.383 RESID 80 (G): 2.379 ----- 0.626 0.634 ----- 0.734 RESID 81 (S): -4.271 -0.201 -0.361 -0.023 -0.542 -0.334 RESID 82 (V): 0.654 -0.100 -0.489 0.412 -1.523 0.025 RESID 83 (S): -1.850 0.484 0.430 0.085 0.248 0.136 RESID 84 (G): 2.970 ----- -1.020 0.153 ----- 0.079 RESID 85 (N): -4.580 0.650 0.066 0.478 1.310 0.311 RESID 86 (T): -2.924 0.024 -1.809 1.157 0.159 0.423 RESID 87 (I): 1.320 0.315 0.306 0.708 0.530 -0.249 RESID 88 (L): 0.103 -0.015 -0.743 0.094 1.139 0.583 RESID 89 (T): 0.882 0.149 -0.231 1.183 -0.841 -0.483 RESID 90 (V): 2.112 0.779 1.755 -2.308 1.109 0.403 RESID 91 (N): 0.371 -0.099 0.706 0.970 -1.927 0.925 RESID 92 (K): 1.165 -0.380 0.616 0.278 -0.476 0.125 RESID 93 (T): 0.907 -0.175 0.559 0.257 -0.640 0.113 RESID 94 (D): -1.714 -0.046 -0.850 1.042 -0.168 0.046 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 86 Average Difference: 0.089 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 97 Average Difference: 0.001 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 91 Average Difference: 0.060 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 92 Average Difference: -0.125 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 84 Average Difference: -0.094 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 86 Average Difference: -0.270 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 120.263 3.547 RESID 3 (A): HA 4.209 4.209 4.578 -0.369 RESID 3 (A): C 177.476 177.476 176.216 1.260 RESID 3 (A): CA 52.450 52.450 51.482 0.968 RESID 3 (A): CB 19.517 19.517 21.137 -1.620 RESID 3 (A): H 8.387 8.387 7.527 0.860 RESID 4 (T): N 113.060 113.060 114.906 -1.846 RESID 4 (T): HA 4.621 4.621 4.798 -0.177 RESID 4 (T): C 174.426 174.426 173.605 0.821 RESID 4 (T): CA 60.020 60.020 61.213 -1.193 RESID 4 (T): CB 71.041 71.041 71.356 -0.315 RESID 4 (T): H 8.593 8.593 8.643 -0.050 RESID 5 (L): N 125.889 125.889 123.753 2.136 RESID 5 (L): HA 3.436 3.436 4.157 -0.721 RESID 5 (L): C 175.432 175.432 176.519 -1.087 RESID 5 (L): CA 56.191 56.191 55.187 1.004 RESID 5 (L): CB 41.259 41.259 42.387 -1.128 RESID 5 (L): H 8.888 8.888 8.554 0.334 RESID 6 (S): N 123.564 123.564 124.239 -0.675 RESID 6 (S): HA 4.574 4.574 4.465 0.110 RESID 6 (S): C 174.217 174.217 174.129 0.088 RESID 6 (S): CA 59.688 59.688 59.890 -0.202 RESID 6 (S): CB 64.300 64.300 63.829 0.471 RESID 6 (S): H 9.155 9.155 8.710 0.445 RESID 7 (S): N 112.212 112.212 115.127 -2.915 RESID 7 (S): HA 4.499 4.499 4.723 -0.224 RESID 7 (S): C 171.592 171.592 172.630 -1.038 RESID 7 (S): CA 57.676 57.676 57.914 -0.238 RESID 7 (S): CB 64.795 64.795 65.464 -0.669 RESID 7 (S): H 7.913 7.913 7.594 0.319 RESID 8 (I): N 120.132 120.132 120.910 -0.778 RESID 8 (I): HA 4.661 4.661 4.223 0.439 RESID 8 (I): C 174.094 174.094 175.404 -1.310 RESID 8 (I): CA 60.317 60.317 60.737 -0.420 RESID 8 (I): CB 42.926 42.926 39.870 3.056 RESID 8 (I): H 8.628 8.628 8.357 0.271 RESID 9 (S): N 120.939 120.939 122.839 -1.900 RESID 9 (S): HA 4.907 4.907 4.884 0.023 RESID 9 (S): C 173.176 173.176 172.902 0.274 RESID 9 (S): CA 56.291 56.291 57.180 -0.889 RESID 9 (S): CB 65.325 65.325 65.936 -0.611 RESID 9 (S): H 8.761 8.761 8.862 -0.101 RESID 10 (I): N 126.047 126.047 122.924 3.123 RESID 10 (I): HA 5.477 5.477 4.498 0.979 RESID 10 (I): C 175.259 175.259 175.609 -0.350 RESID 10 (I): CA 59.092 59.092 60.554 -1.462 RESID 10 (I): CB 39.842 39.842 40.650 -0.808 RESID 10 (I): H 8.852 8.852 8.486 0.366 RESID 11 (S): N 122.938 122.938 122.702 0.236 RESID 11 (S): HA 4.704 4.704 4.970 -0.266 RESID 11 (S): C 170.288 170.288 172.866 -2.578 RESID 11 (S): CA 55.401 55.401 56.252 -0.850 RESID 11 (S): CB 65.248 65.248 63.856 1.392 RESID 11 (S): H 9.108 9.108 8.880 0.228 RESID 12 (P): HA 4.697 4.697 4.289 0.408 RESID 12 (P): C 175.467 175.467 176.388 -0.921 RESID 12 (P): CA 61.456 61.456 63.674 -2.218 RESID 12 (P): CB 34.906 34.906 32.193 2.713 RESID 13 (I): N 118.003 118.003 119.298 -1.295 RESID 13 (I): HA 4.351 4.351 4.056 0.295 RESID 13 (I): C 176.535 176.535 177.316 -0.781 RESID 13 (I): CA 61.092 61.092 61.321 -0.229 RESID 13 (I): CB 39.233 39.233 39.147 0.086 RESID 13 (I): H 8.233 8.233 8.383 -0.150 RESID 14 (N): N 122.727 122.727 122.094 0.633 RESID 14 (N): HA 4.776 4.776 4.542 0.234 RESID 14 (N): C 175.286 175.286 174.989 0.297 RESID 14 (N): CA 53.586 53.586 55.412 -1.826 RESID 14 (N): CB 37.496 37.496 38.583 -1.087 RESID 14 (N): H 8.501 8.501 8.723 -0.223 RESID 15 (T): N 114.899 114.899 110.198 4.701 RESID 15 (T): HA 4.587 4.587 4.522 0.065 RESID 15 (T): C 173.339 173.339 172.884 0.455 RESID 15 (T): CA 61.059 61.059 61.757 -0.698 RESID 15 (T): CB 69.683 69.683 69.311 0.372 RESID 15 (T): H 8.878 8.878 7.982 0.896 RESID 16 (N): N 119.994 119.994 122.832 -2.838 RESID 16 (N): HA 5.814 5.814 5.397 0.417 RESID 16 (N): C 173.995 173.995 173.007 0.988 RESID 16 (N): CA 52.386 52.386 52.386 0.000 RESID 16 (N): CB 41.379 41.379 42.864 -1.485 RESID 16 (N): H 8.293 8.293 8.174 0.119 RESID 17 (I): N 118.356 118.356 119.042 -0.686 RESID 17 (I): HA 4.723 4.723 4.347 0.376 RESID 17 (I): C 173.556 173.556 173.118 0.438 RESID 17 (I): CA 59.491 59.491 59.601 -0.110 RESID 17 (I): CB 42.437 42.437 41.849 0.588 RESID 17 (I): H 8.962 8.962 8.032 0.930 RESID 18 (N): N 122.798 122.798 121.458 1.340 RESID 18 (N): HA 5.539 5.539 4.822 0.717 RESID 18 (N): C 176.607 176.607 177.056 -0.449 RESID 18 (N): CA 51.292 51.292 53.655 -2.363 RESID 18 (N): CB 39.343 39.343 39.274 0.069 RESID 18 (N): H 8.404 8.404 8.459 -0.055 RESID 19 (T): C 175.737 175.737 174.916 0.821 RESID 19 (T): CA 62.695 62.695 64.862 -2.167 RESID 19 (T): CB 68.758 68.758 68.971 -0.213 RESID 20 (T): N 113.750 113.750 111.140 2.610 RESID 20 (T): HA 4.281 4.281 4.608 -0.327 RESID 20 (T): C 173.630 173.630 174.727 -1.097 RESID 20 (T): CA 64.559 64.559 61.029 3.530 RESID 20 (T): CB 69.925 69.925 69.622 0.303 RESID 20 (T): H 8.400 8.400 8.031 0.369 RESID 21 (V): N 124.237 124.237 120.535 3.702 RESID 21 (V): HA 4.248 4.248 4.322 -0.074 RESID 21 (V): C 175.464 175.464 175.028 0.436 RESID 21 (V): CA 62.273 62.273 60.962 1.311 RESID 21 (V): H 7.953 7.953 7.716 0.237 RESID 22 (S): HA 5.542 5.542 5.061 0.481 RESID 22 (S): C 173.145 173.145 173.258 -0.113 RESID 22 (S): CA 58.153 58.153 57.014 1.139 RESID 22 (S): CB 64.768 64.768 64.668 0.100 RESID 23 (K): N 124.177 124.177 123.391 0.786 RESID 23 (K): HA 4.510 4.510 4.425 0.085 RESID 23 (K): C 173.847 173.847 174.003 -0.156 RESID 23 (K): CA 54.951 54.951 55.243 -0.292 RESID 23 (K): CB 36.916 36.916 35.487 1.429 RESID 23 (K): H 9.372 9.372 8.194 1.178 RESID 24 (Q): N 128.777 128.777 125.990 2.787 RESID 24 (Q): HA 3.684 3.684 4.435 -0.751 RESID 24 (Q): C 173.229 173.229 174.118 -0.889 RESID 24 (Q): CA 56.128 56.128 54.008 2.120 RESID 24 (Q): CB 29.518 29.518 31.336 -1.818 RESID 24 (Q): H 8.742 8.742 8.260 0.482 RESID 25 (F): N 128.481 128.481 118.824 9.657 RESID 25 (F): HA 5.005 5.005 4.453 0.552 RESID 25 (F): C 174.268 174.268 173.494 0.774 RESID 25 (F): CA 56.358 56.358 54.292 2.066 RESID 25 (F): CB 40.833 40.833 40.150 0.683 RESID 25 (F): H 7.728 7.728 6.606 1.122 RESID 26 (F): N 114.641 114.641 118.486 -3.845 RESID 26 (F): HA 5.527 5.527 4.950 0.577 RESID 26 (F): C 175.679 175.679 175.288 0.391 RESID 26 (F): CA 56.151 56.151 55.856 0.295 RESID 26 (F): CB 42.737 42.737 41.889 0.848 RESID 26 (F): H 9.354 9.354 7.890 1.464 RESID 27 (A): N 123.352 123.352 124.441 -1.089 RESID 27 (A): HA 5.205 5.205 5.123 0.082 RESID 27 (A): C 174.966 174.966 175.673 -0.707 RESID 27 (A): CA 49.946 49.946 50.651 -0.705 RESID 27 (A): CB 21.890 21.890 21.654 0.236 RESID 27 (A): H 8.935 8.935 9.610 -0.675 RESID 28 (V): N 122.875 122.875 124.327 -1.452 RESID 28 (V): HA 4.667 4.667 4.796 -0.129 RESID 28 (V): C 177.371 177.371 174.803 2.568 RESID 28 (V): CA 61.214 61.214 60.584 0.630 RESID 28 (V): CB 34.295 34.295 35.575 -1.280 RESID 28 (V): H 8.933 8.933 8.709 0.224 RESID 29 (G): N 118.628 118.628 113.037 5.591 RESID 29 (G): C 171.637 171.637 172.463 -0.826 RESID 29 (G): CA 45.056 45.056 43.577 1.479 RESID 29 (G): H 9.852 9.852 8.732 1.120 RESID 30 (T): N 119.749 119.749 119.752 -0.003 RESID 30 (T): HA 5.033 5.033 5.179 -0.146 RESID 30 (T): C 173.854 173.854 173.663 0.191 RESID 30 (T): CA 62.384 62.384 61.801 0.583 RESID 30 (T): CB 69.631 69.631 70.828 -1.197 RESID 30 (T): H 8.632 8.632 7.802 0.830 RESID 31 (Y): N 126.778 126.778 126.763 0.015 RESID 31 (Y): HA 5.019 5.019 4.916 0.103 RESID 31 (Y): C 179.438 179.438 178.386 1.052 RESID 31 (Y): CA 58.012 58.012 57.820 0.192 RESID 31 (Y): CB 40.870 40.870 39.814 1.056 RESID 31 (Y): H 9.411 9.411 9.035 0.376 RESID 32 (S): N 118.249 118.249 118.962 -0.713 RESID 32 (S): HA 4.112 4.112 4.219 -0.107 RESID 32 (S): C 174.175 174.175 175.204 -1.029 RESID 32 (S): CA 61.407 61.407 60.969 0.438 RESID 32 (S): CB 62.779 62.779 62.833 -0.054 RESID 32 (S): H 9.767 9.767 8.623 1.144 RESID 33 (D): N 119.614 119.614 120.449 -0.835 RESID 33 (D): HA 4.734 4.734 4.692 0.042 RESID 33 (D): C 177.097 177.097 177.156 -0.059 RESID 33 (D): CA 52.676 52.676 54.471 -1.795 RESID 33 (D): CB 40.521 40.521 40.417 0.104 RESID 33 (D): H 7.702 7.702 8.015 -0.313 RESID 34 (G): N 108.749 108.749 106.980 1.769 RESID 34 (G): C 174.828 174.828 174.521 0.307 RESID 34 (G): CA 45.293 45.293 45.438 -0.145 RESID 34 (G): H 8.420 8.420 8.402 0.018 RESID 35 (T): N 113.544 113.544 116.399 -2.855 RESID 35 (T): HA 4.297 4.297 4.403 -0.106 RESID 35 (T): C 173.074 173.074 173.627 -0.553 RESID 35 (T): CA 62.762 62.762 62.448 0.314 RESID 35 (T): CB 71.079 71.079 69.888 1.192 RESID 35 (T): H 7.863 7.863 7.795 0.068 RESID 36 (K): N 118.248 118.248 122.575 -4.327 RESID 36 (K): HA 5.927 5.927 5.253 0.674 RESID 36 (K): C 176.847 176.847 175.369 1.478 RESID 36 (K): CA 54.531 54.531 55.248 -0.717 RESID 36 (K): CB 36.923 36.923 35.900 1.023 RESID 36 (K): H 8.374 8.374 8.433 -0.059 RESID 37 (A): N 121.621 121.621 125.934 -4.313 RESID 37 (A): HA 4.668 4.668 4.596 0.072 RESID 37 (A): C 175.556 175.556 174.786 0.770 RESID 37 (A): CA 51.377 51.377 51.852 -0.475 RESID 37 (A): CB 23.537 23.537 22.049 1.488 RESID 37 (A): H 8.892 8.892 8.533 0.359 RESID 38 (D): N 121.602 121.602 121.074 0.528 RESID 38 (D): HA 4.860 4.860 5.103 -0.243 RESID 38 (D): C 176.487 176.487 176.502 -0.015 RESID 38 (D): CA 55.234 55.234 54.219 1.015 RESID 38 (D): CB 40.775 40.775 41.436 -0.661 RESID 38 (D): H 8.983 8.983 8.549 0.434 RESID 39 (L): N 128.342 128.342 125.313 3.029 RESID 39 (L): HA 4.861 4.861 4.646 0.215 RESID 39 (L): C 177.565 177.565 177.478 0.087 RESID 39 (L): CA 53.590 53.590 53.823 -0.233 RESID 39 (L): CB 43.933 43.933 42.116 1.817 RESID 39 (L): H 9.218 9.218 8.615 0.603 RESID 40 (T): N 122.567 122.567 116.763 5.804 RESID 40 (T): HA 4.526 4.526 4.375 0.151 RESID 40 (T): C 174.562 174.562 176.347 -1.785 RESID 40 (T): CA 69.870 69.870 67.953 1.917 RESID 40 (T): CB 69.268 69.268 68.749 0.519 RESID 40 (T): H 8.983 8.983 8.077 0.906 RESID 41 (S): N 109.895 109.895 112.204 -2.309 RESID 41 (S): HA 4.465 4.465 4.515 -0.050 RESID 41 (S): C 174.686 174.686 175.023 -0.337 RESID 41 (S): CA 59.960 59.960 59.661 0.299 RESID 41 (S): CB 63.643 63.643 63.355 0.288 RESID 41 (S): H 8.749 8.749 8.613 0.136 RESID 42 (S): N 117.037 117.037 117.171 -0.134 RESID 42 (S): HA 4.706 4.706 4.707 -0.001 RESID 42 (S): C 175.240 175.240 175.248 -0.008 RESID 42 (S): CA 59.742 59.742 59.382 0.360 RESID 42 (S): CB 64.724 64.724 64.677 0.047 RESID 42 (S): H 8.056 8.056 7.967 0.089 RESID 43 (V): N 113.914 113.914 118.777 -4.863 RESID 43 (V): HA 4.312 4.312 4.835 -0.523 RESID 43 (V): C 174.501 174.501 174.928 -0.427 RESID 43 (V): CA 61.072 61.072 60.746 0.326 RESID 43 (V): CB 32.398 32.398 33.449 -1.051 RESID 43 (V): H 7.498 7.498 8.095 -0.597 RESID 44 (T): N 116.194 116.194 120.201 -4.007 RESID 44 (T): HA 4.515 4.515 4.760 -0.245 RESID 44 (T): C 175.110 175.110 174.062 1.048 RESID 44 (T): CA 62.468 62.468 62.000 0.468 RESID 44 (T): CB 69.914 69.914 70.294 -0.380 RESID 44 (T): H 9.020 9.020 8.145 0.875 RESID 45 (W): N 133.716 133.716 129.046 4.670 RESID 45 (W): HA 5.384 5.384 5.003 0.381 RESID 45 (W): C 176.565 176.565 176.425 0.140 RESID 45 (W): CA 56.734 56.734 56.416 0.318 RESID 45 (W): CB 31.495 31.495 30.742 0.753 RESID 45 (W): H 9.667 9.667 8.889 0.778 RESID 46 (S): N 117.142 117.142 116.338 0.804 RESID 46 (S): HA 4.620 4.620 4.861 -0.241 RESID 46 (S): C 171.333 171.333 172.625 -1.292 RESID 46 (S): CA 58.013 58.013 57.325 0.688 RESID 46 (S): CB 65.605 65.605 66.034 -0.429 RESID 46 (S): H 10.001 10.001 8.450 1.551 RESID 47 (S): N 112.791 112.791 117.364 -4.573 RESID 47 (S): HA 5.530 5.530 5.265 0.265 RESID 47 (S): C 176.141 176.141 175.175 0.966 RESID 47 (S): CA 53.591 53.591 55.743 -2.152 RESID 47 (S): CB 66.167 66.167 65.877 0.290 RESID 47 (S): H 8.594 8.594 8.563 0.031 RESID 48 (S): N 122.562 122.562 119.039 3.523 RESID 48 (S): HA 4.289 4.289 4.316 -0.027 RESID 48 (S): C 174.767 174.767 176.004 -1.237 RESID 48 (S): CA 60.419 60.419 60.957 -0.538 RESID 48 (S): CB 62.630 62.630 63.349 -0.719 RESID 48 (S): H 9.685 9.685 8.460 1.225 RESID 49 (N): N 118.253 118.253 122.495 -4.242 RESID 49 (N): HA 4.733 4.733 4.659 0.074 RESID 49 (N): C 175.845 175.845 174.946 0.899 RESID 49 (N): CA 53.566 53.566 53.279 0.287 RESID 49 (N): CB 38.084 38.084 36.533 1.551 RESID 49 (N): H 8.006 8.006 7.891 0.115 RESID 50 (Q): HA 4.544 4.544 4.332 0.212 RESID 50 (Q): C 175.944 175.944 178.094 -2.150 RESID 50 (Q): CA 57.462 57.462 58.384 -0.922 RESID 50 (Q): CB 28.913 28.913 28.618 0.295 RESID 51 (S): N 113.229 113.229 114.098 -0.869 RESID 51 (S): HA 4.302 4.302 4.294 0.008 RESID 51 (S): C 173.524 173.524 175.190 -1.666 RESID 51 (S): CA 59.973 59.973 61.156 -1.183 RESID 51 (S): CB 62.832 62.832 63.183 -0.351 RESID 51 (S): H 8.205 8.205 8.653 -0.448 RESID 52 (Q): N 116.510 116.510 119.036 -2.526 RESID 52 (Q): HA 4.558 4.558 4.512 0.046 RESID 52 (Q): C 176.697 176.697 174.061 2.636 RESID 52 (Q): CA 56.116 56.116 55.848 0.268 RESID 52 (Q): CB 29.584 29.584 29.755 -0.171 RESID 52 (Q): H 7.277 7.277 8.165 -0.888 RESID 53 (A): N 119.325 119.325 119.513 -0.188 RESID 53 (A): HA 4.908 4.908 4.777 0.131 RESID 53 (A): C 174.225 174.225 175.007 -0.782 RESID 53 (A): CA 52.378 52.378 51.699 0.679 RESID 53 (A): CB 22.096 22.096 22.296 -0.200 RESID 53 (A): H 8.150 8.150 7.249 0.901 RESID 54 (K): N 120.764 120.764 120.699 0.065 RESID 54 (K): HA 4.909 4.909 4.811 0.098 RESID 54 (K): C 173.892 173.892 174.854 -0.962 RESID 54 (K): CA 53.762 53.762 55.121 -1.359 RESID 54 (K): CB 36.108 36.108 36.547 -0.439 RESID 54 (K): H 8.397 8.397 7.952 0.445 RESID 55 (V): N 118.409 118.409 123.566 -5.157 RESID 55 (V): HA 4.933 4.933 4.482 0.451 RESID 55 (V): C 172.770 172.770 175.635 -2.865 RESID 55 (V): CA 58.070 58.070 61.669 -3.599 RESID 55 (V): CB 34.874 34.874 31.967 2.907 RESID 55 (V): H 8.748 8.748 8.517 0.231 RESID 56 (S): N 119.976 119.976 124.674 -4.698 RESID 56 (S): HA 4.364 4.364 4.682 -0.318 RESID 56 (S): C 174.635 174.635 172.666 1.969 RESID 56 (S): CA 57.399 57.399 57.648 -0.249 RESID 56 (S): CB 63.633 63.633 64.654 -1.021 RESID 56 (S): H 7.851 7.851 8.682 -0.831 RESID 57 (N): N 124.627 124.627 122.013 2.614 RESID 57 (N): HA 5.257 5.257 4.846 0.411 RESID 57 (N): C 174.450 174.450 174.001 0.449 RESID 57 (N): CA 53.388 53.388 52.433 0.955 RESID 57 (N): CB 41.530 41.530 40.013 1.517 RESID 57 (N): H 9.190 9.190 8.363 0.827 RESID 58 (A): N 127.007 127.007 124.731 2.276 RESID 58 (A): HA 4.338 4.338 4.514 -0.176 RESID 58 (A): C 178.628 178.628 177.931 0.697 RESID 58 (A): CA 52.228 52.228 51.245 0.983 RESID 58 (A): CB 18.910 18.910 20.271 -1.361 RESID 58 (A): H 8.121 8.121 8.664 -0.543 RESID 59 (S): N 116.407 116.407 114.109 2.298 RESID 59 (S): HA 4.888 4.888 4.220 0.668 RESID 59 (S): C 176.729 176.729 175.495 1.234 RESID 59 (S): CA 62.500 62.500 61.140 1.360 RESID 59 (S): CB 63.113 63.113 63.226 -0.113 RESID 59 (S): H 8.767 8.767 8.637 0.130 RESID 60 (E): N 117.093 117.093 117.863 -0.770 RESID 60 (E): HA 4.232 4.232 4.282 -0.050 RESID 60 (E): C 177.467 177.467 177.252 0.215 RESID 60 (E): CA 58.716 58.716 57.747 0.969 RESID 60 (E): CB 29.611 29.611 29.861 -0.250 RESID 60 (E): H 9.190 9.190 8.426 0.764 RESID 61 (T): N 107.270 107.270 109.556 -2.286 RESID 61 (T): HA 4.820 4.820 4.390 0.430 RESID 61 (T): C 173.068 173.068 175.106 -2.038 RESID 61 (T): CA 59.191 59.191 61.008 -1.817 RESID 61 (T): CB 69.219 69.219 69.221 -0.002 RESID 61 (T): H 7.369 7.369 7.258 0.111 RESID 62 (K): N 122.917 122.917 123.137 -0.220 RESID 62 (K): HA 3.686 3.686 4.145 -0.459 RESID 62 (K): C 178.225 178.225 176.688 1.537 RESID 62 (K): CA 58.121 58.121 58.004 0.117 RESID 62 (K): CB 33.290 33.290 32.691 0.598 RESID 62 (K): H 6.924 6.924 7.634 -0.710 RESID 63 (G): N 111.784 111.784 109.657 2.127 RESID 63 (G): C 171.831 171.831 172.317 -0.486 RESID 63 (G): CA 44.355 44.355 44.298 0.057 RESID 63 (G): H 7.966 7.966 8.604 -0.638 RESID 64 (L): N 120.854 120.854 120.549 0.305 RESID 64 (L): HA 4.060 4.060 4.376 -0.316 RESID 64 (L): C 176.666 176.666 174.417 2.249 RESID 64 (L): CA 55.563 55.563 53.790 1.773 RESID 64 (L): CB 43.073 43.073 44.492 -1.419 RESID 64 (L): H 7.785 7.785 7.634 0.151 RESID 65 (V): N 135.184 135.184 126.245 8.939 RESID 65 (V): HA 4.636 4.636 4.434 0.202 RESID 65 (V): C 174.956 174.956 174.708 0.248 RESID 65 (V): CA 61.323 61.323 60.941 0.382 RESID 65 (V): CB 32.996 32.996 35.719 -2.723 RESID 65 (V): H 8.973 8.973 7.970 1.003 RESID 66 (T): N 121.955 121.955 123.715 -1.760 RESID 66 (T): HA 4.774 4.774 4.687 0.087 RESID 66 (T): C 174.266 174.266 173.382 0.884 RESID 66 (T): CA 61.225 61.225 61.820 -0.595 RESID 66 (T): CB 71.190 71.190 70.617 0.573 RESID 66 (T): H 8.947 8.947 8.151 0.796 RESID 67 (G): N 114.304 114.304 114.265 0.039 RESID 67 (G): C 172.326 172.326 174.055 -1.729 RESID 67 (G): CA 46.232 46.232 43.888 2.344 RESID 67 (G): H 9.201 9.201 8.308 0.893 RESID 68 (I): N 126.492 126.492 125.834 0.658 RESID 68 (I): HA 4.123 4.123 3.847 0.276 RESID 68 (I): C 175.021 175.021 176.413 -1.392 RESID 68 (I): CA 61.608 61.608 63.779 -2.171 RESID 68 (I): CB 39.154 39.154 38.531 0.623 RESID 68 (I): H 8.927 8.927 7.993 0.934 RESID 69 (A): N 122.378 122.378 119.522 2.856 RESID 69 (A): HA 4.395 4.395 4.435 -0.040 RESID 69 (A): C 174.111 174.111 175.560 -1.449 RESID 69 (A): CA 51.859 51.859 52.757 -0.898 RESID 69 (A): CB 22.057 22.057 19.532 2.525 RESID 69 (A): H 8.413 8.413 7.639 0.774 RESID 70 (S): N 110.668 110.668 116.872 -6.204 RESID 70 (S): HA 4.013 4.013 4.602 -0.589 RESID 70 (S): C 174.180 174.180 173.647 0.533 RESID 70 (S): CA 58.620 58.620 57.611 1.009 RESID 70 (S): CB 64.114 64.114 64.553 -0.439 RESID 70 (S): H 8.109 8.109 8.091 0.018 RESID 71 (G): N 108.506 108.506 107.476 1.030 RESID 71 (G): C 170.868 170.868 173.358 -2.490 RESID 71 (G): CA 44.343 44.343 45.257 -0.914 RESID 71 (G): H 8.055 8.055 8.718 -0.663 RESID 72 (N): N 116.234 116.234 118.905 -2.671 RESID 72 (N): HA 4.892 4.892 5.428 -0.536 RESID 72 (N): C 171.109 171.109 172.929 -1.820 RESID 72 (N): CA 51.409 51.409 50.926 0.483 RESID 72 (N): CB 39.972 39.972 41.220 -1.248 RESID 72 (N): H 8.238 8.238 8.200 0.038 RESID 73 (P): C 173.522 173.522 175.899 -2.377 RESID 73 (P): CA 63.322 63.322 62.781 0.541 RESID 73 (P): CB 32.053 32.053 32.584 -0.531 RESID 74 (T): N 115.192 115.192 119.751 -4.559 RESID 74 (T): HA 4.399 4.399 4.642 -0.243 RESID 74 (T): C 173.467 173.467 173.685 -0.218 RESID 74 (T): CA 61.852 61.852 62.203 -0.351 RESID 74 (T): CB 70.609 70.609 70.395 0.214 RESID 74 (T): H 8.775 8.775 7.993 0.782 RESID 75 (I): HA 4.883 4.883 4.912 -0.029 RESID 75 (I): CA 61.787 61.787 58.480 3.307 RESID 75 (I): CB 36.867 36.867 37.770 -0.903 RESID 76 (I): N 126.694 126.694 127.426 -0.732 RESID 76 (I): HA 4.675 4.675 4.340 0.335 RESID 76 (I): C 173.870 173.870 174.229 -0.359 RESID 76 (I): CA 60.543 60.543 60.013 0.530 RESID 76 (I): CB 40.920 40.920 40.688 0.232 RESID 76 (I): H 8.982 8.982 8.389 0.593 RESID 77 (A): N 126.455 126.455 130.418 -3.963 RESID 77 (A): HA 4.499 4.499 4.984 -0.485 RESID 77 (A): C 175.857 175.857 175.941 -0.084 RESID 77 (A): CA 49.793 49.793 49.607 0.186 RESID 77 (A): CB 21.672 21.672 21.157 0.515 RESID 77 (A): H 8.431 8.431 8.434 -0.003 RESID 78 (T): N 116.767 116.767 120.685 -3.918 RESID 78 (T): HA 4.849 4.849 4.545 0.304 RESID 78 (T): C 173.211 173.211 172.560 0.651 RESID 78 (T): CA 61.343 61.343 61.926 -0.583 RESID 78 (T): CB 71.627 71.627 70.906 0.721 RESID 78 (T): H 8.135 8.135 8.096 0.039 RESID 79 (Y): N 127.950 127.950 128.686 -0.736 RESID 79 (Y): HA 4.629 4.629 4.715 -0.086 RESID 79 (Y): C 174.921 174.921 175.060 -0.139 RESID 79 (Y): CA 57.506 57.506 56.930 0.576 RESID 79 (Y): CB 40.572 40.572 40.619 -0.047 RESID 79 (Y): H 9.136 9.136 8.693 0.443 RESID 80 (G): N 118.393 118.393 115.982 2.411 RESID 80 (G): C 174.902 174.902 174.219 0.683 RESID 80 (G): CA 46.869 46.869 46.039 0.830 RESID 80 (G): H 8.786 8.786 8.029 0.757 RESID 81 (S): N 113.872 113.872 118.080 -4.208 RESID 81 (S): HA 4.348 4.348 4.538 -0.190 RESID 81 (S): C 173.279 173.279 173.560 -0.281 RESID 81 (S): CA 58.658 58.658 58.512 0.146 RESID 81 (S): CB 63.490 63.490 63.983 -0.493 RESID 81 (S): H 7.878 7.878 8.217 -0.339 RESID 82 (V): N 124.320 124.320 123.876 0.444 RESID 82 (V): HA 4.249 4.249 4.325 -0.076 RESID 82 (V): C 173.455 173.455 173.851 -0.396 RESID 82 (V): CA 61.652 61.652 61.677 -0.025 RESID 82 (V): CB 33.466 33.466 35.283 -1.817 RESID 82 (V): H 7.845 7.845 7.764 0.081 RESID 83 (S): N 119.056 119.056 120.512 -1.456 RESID 83 (S): HA 5.507 5.507 4.910 0.597 RESID 83 (S): C 173.841 173.841 173.405 0.436 RESID 83 (S): CA 56.624 56.624 56.827 -0.203 RESID 83 (S): CB 66.733 66.733 66.665 0.069 RESID 83 (S): H 8.549 8.549 8.357 0.192 RESID 84 (G): N 111.431 111.431 109.185 2.246 RESID 84 (G): C 171.253 171.253 172.336 -1.083 RESID 84 (G): CA 44.283 44.283 44.247 0.036 RESID 84 (G): H 8.957 8.957 8.335 0.622 RESID 85 (N): N 114.909 114.909 120.079 -5.170 RESID 85 (N): HA 5.899 5.899 5.175 0.724 RESID 85 (N): C 174.553 174.553 174.408 0.145 RESID 85 (N): CA 52.794 52.794 52.693 0.101 RESID 85 (N): CB 43.146 43.146 41.363 1.783 RESID 85 (N): H 8.752 8.752 8.546 0.206 RESID 86 (T): N 114.501 114.501 115.392 -0.891 RESID 86 (T): HA 4.677 4.677 4.543 0.134 RESID 86 (T): C 170.890 170.890 173.040 -2.150 RESID 86 (T): CA 61.715 61.715 60.370 1.345 RESID 86 (T): CB 70.636 70.636 70.343 0.293 RESID 86 (T): H 8.922 8.922 8.261 0.661 RESID 87 (I): N 125.857 125.857 122.791 3.066 RESID 87 (I): HA 4.542 4.542 4.305 0.237 RESID 87 (I): C 175.495 175.495 174.917 0.578 RESID 87 (I): CA 61.243 61.243 59.202 2.041 RESID 87 (I): CB 39.423 39.423 38.386 1.038 RESID 87 (I): H 8.020 8.020 8.294 -0.274 RESID 88 (L): N 129.304 129.304 129.814 -0.510 RESID 88 (L): HA 4.683 4.683 4.733 -0.050 RESID 88 (L): C 174.979 174.979 174.994 -0.015 RESID 88 (L): CA 53.738 53.738 53.654 0.084 RESID 88 (L): CB 45.636 45.636 45.647 -0.011 RESID 88 (L): H 8.797 8.797 8.277 0.520 RESID 89 (T): N 117.751 117.751 121.321 -3.570 RESID 89 (T): HA 4.749 4.749 4.508 0.241 RESID 89 (T): C 173.269 173.269 173.200 0.069 RESID 89 (T): CA 62.794 62.794 61.835 0.959 RESID 89 (T): CB 70.202 70.202 71.068 -0.866 RESID 89 (T): H 7.882 7.882 8.450 -0.568 RESID 90 (V): N 127.485 127.485 125.235 2.250 RESID 90 (V): HA 4.837 4.837 4.116 0.721 RESID 90 (V): C 176.460 176.460 174.675 1.785 RESID 90 (V): CA 60.411 60.411 62.059 -1.648 RESID 90 (V): CB 31.659 31.659 31.588 0.071 RESID 90 (V): H 9.139 9.139 8.442 0.697 RESID 91 (N): N 126.674 126.674 126.017 0.657 RESID 91 (N): HA 4.839 4.839 4.847 -0.008 RESID 91 (N): C 174.311 174.311 173.975 0.336 RESID 91 (N): CA 52.779 52.779 52.089 0.690 RESID 91 (N): CB 40.777 40.777 41.584 -0.806 RESID 91 (N): H 8.992 8.992 8.443 0.549 RESID 92 (K): N 122.622 122.622 125.518 -2.896 RESID 92 (K): HA 4.418 4.418 4.449 -0.031 RESID 92 (K): C 176.757 176.757 176.455 0.302 RESID 92 (K): CA 56.470 56.470 56.956 -0.486 RESID 92 (K): CB 33.302 33.302 32.917 0.385 RESID 92 (K): H 8.556 8.556 8.566 -0.010 RESID 93 (T): N 119.358 119.358 113.576 5.782 RESID 93 (T): HA 4.315 4.315 4.302 0.013 RESID 93 (T): C 174.018 174.018 174.962 -0.944 RESID 93 (T): CA 62.060 62.060 63.065 -1.005 RESID 93 (T): CB 69.715 69.715 69.369 0.346 RESID 93 (T): H 8.439 8.439 8.350 0.089 RESID 94 (D): N 124.142 124.142 123.052 1.090 RESID 94 (D): HA 4.665 4.665 4.667 -0.002 RESID 94 (D): C 175.464 175.464 176.353 -0.889 RESID 94 (D): CA 54.515 54.515 53.629 0.886 RESID 94 (D): CB 41.117 41.117 39.769 1.348 RESID 94 (D): H 8.583 8.583 8.115 0.468 N HA C CA CB H RESID 4 (T): -1.846 -0.177 0.821 -1.193 -0.315 -0.050 RESID 5 (L): 2.136 -0.721 -1.087 1.004 -1.128 0.334 RESID 6 (S): -0.675 0.110 0.088 -0.202 0.471 0.445 RESID 7 (S): -2.915 -0.224 -1.038 -0.238 -0.669 0.319 RESID 8 (I): -0.778 0.439 -1.310 -0.420 3.056 0.271 RESID 9 (S): -1.900 0.023 0.274 -0.889 -0.611 -0.101 RESID 10 (I): 3.123 0.979 -0.350 -1.462 -0.808 0.366 RESID 11 (S): 0.236 -0.266 -2.578 -0.850 1.392 0.228 RESID 12 (P): ----- 0.408 -0.921 -2.218 2.713 ----- RESID 13 (I): -1.295 0.295 -0.781 -0.229 0.086 -0.150 RESID 14 (N): 0.633 0.234 0.297 -1.826 -1.087 -0.223 RESID 15 (T): 4.701 0.065 0.455 -0.698 0.372 0.896 RESID 16 (N): -2.838 0.417 0.988 0.000 -1.485 0.119 RESID 17 (I): -0.686 0.376 0.438 -0.110 0.588 0.930 RESID 18 (N): 1.340 0.717 -0.449 -2.363 0.069 -0.055 RESID 19 (T): ----- ----- 0.821 -2.167 -0.213 ----- RESID 20 (T): 2.610 -0.327 -1.097 3.530 0.303 0.369 RESID 21 (V): 3.702 -0.074 0.436 1.311 ----- 0.237 RESID 22 (S): ----- 0.481 -0.113 1.139 0.100 ----- RESID 23 (K): 0.786 0.085 -0.156 -0.292 1.429 1.178 RESID 24 (Q): 2.787 -0.751 -0.889 2.120 -1.818 0.482 RESID 25 (F): 9.657 0.552 0.774 2.066 0.683 1.122 RESID 26 (F): -3.845 0.577 0.391 0.295 0.848 1.464 RESID 27 (A): -1.089 0.082 -0.707 -0.705 0.236 -0.675 RESID 28 (V): -1.452 -0.129 2.568 0.630 -1.280 0.224 RESID 29 (G): 5.591 ----- -0.826 1.479 ----- 1.120 RESID 30 (T): -0.003 -0.146 0.191 0.583 -1.197 0.830 RESID 31 (Y): 0.015 0.103 1.052 0.192 1.056 0.376 RESID 32 (S): -0.713 -0.107 -1.029 0.438 -0.054 1.144 RESID 33 (D): -0.835 0.042 -0.059 -1.795 0.104 -0.313 RESID 34 (G): 1.769 ----- 0.307 -0.145 ----- 0.018 RESID 35 (T): -2.855 -0.106 -0.553 0.314 1.192 0.068 RESID 36 (K): -4.327 0.674 1.478 -0.717 1.023 -0.059 RESID 37 (A): -4.313 0.072 0.770 -0.475 1.488 0.359 RESID 38 (D): 0.528 -0.243 -0.015 1.015 -0.661 0.434 RESID 39 (L): 3.029 0.215 0.087 -0.233 1.817 0.603 RESID 40 (T): 5.804 0.151 -1.785 1.917 0.519 0.906 RESID 41 (S): -2.309 -0.050 -0.337 0.299 0.288 0.136 RESID 42 (S): -0.134 -0.001 -0.008 0.360 0.047 0.089 RESID 43 (V): -4.863 -0.523 -0.427 0.326 -1.051 -0.597 RESID 44 (T): -4.007 -0.245 1.048 0.468 -0.380 0.875 RESID 45 (W): 4.670 0.381 0.140 0.318 0.753 0.778 RESID 46 (S): 0.804 -0.241 -1.292 0.688 -0.429 1.551 RESID 47 (S): -4.573 0.265 0.966 -2.152 0.290 0.031 RESID 48 (S): 3.523 -0.027 -1.237 -0.538 -0.719 1.225 RESID 49 (N): -4.242 0.074 0.899 0.287 1.551 0.115 RESID 50 (Q): ----- 0.212 -2.150 -0.922 0.295 ----- RESID 51 (S): -0.869 0.008 -1.666 -1.183 -0.351 -0.448 RESID 52 (Q): -2.526 0.046 2.636 0.268 -0.171 -0.888 RESID 53 (A): -0.188 0.131 -0.782 0.679 -0.200 0.901 RESID 54 (K): 0.065 0.098 -0.962 -1.359 -0.439 0.445 RESID 55 (V): -5.157 0.451 -2.865 -3.599 2.907 0.231 RESID 56 (S): -4.698 -0.318 1.969 -0.249 -1.021 -0.831 RESID 57 (N): 2.614 0.411 0.449 0.955 1.517 0.827 RESID 58 (A): 2.276 -0.176 0.697 0.983 -1.361 -0.543 RESID 59 (S): 2.298 0.668 1.234 1.360 -0.113 0.130 RESID 60 (E): -0.770 -0.050 0.215 0.969 -0.250 0.764 RESID 61 (T): -2.286 0.430 -2.038 -1.817 -0.002 0.111 RESID 62 (K): -0.220 -0.459 1.537 0.117 0.598 -0.710 RESID 63 (G): 2.127 ----- -0.486 0.057 ----- -0.638 RESID 64 (L): 0.305 -0.316 2.249 1.773 -1.419 0.151 RESID 65 (V): 8.939 0.202 0.248 0.382 -2.723 1.003 RESID 66 (T): -1.760 0.087 0.884 -0.595 0.573 0.796 RESID 67 (G): 0.039 ----- -1.729 2.344 ----- 0.893 RESID 68 (I): 0.658 0.276 -1.392 -2.171 0.623 0.934 RESID 69 (A): 2.856 -0.040 -1.449 -0.898 2.525 0.774 RESID 70 (S): -6.204 -0.589 0.533 1.009 -0.439 0.018 RESID 71 (G): 1.030 ----- -2.490 -0.914 ----- -0.663 RESID 72 (N): -2.671 -0.536 -1.820 0.483 -1.248 0.038 RESID 73 (P): ----- ----- -2.377 0.541 -0.531 ----- RESID 74 (T): -4.559 -0.243 -0.218 -0.351 0.214 0.782 RESID 75 (I): ----- -0.029 ----- 3.307 -0.903 ----- RESID 76 (I): -0.732 0.335 -0.359 0.530 0.232 0.593 RESID 77 (A): -3.963 -0.485 -0.084 0.186 0.515 -0.003 RESID 78 (T): -3.918 0.304 0.651 -0.583 0.721 0.039 RESID 79 (Y): -0.736 -0.086 -0.139 0.576 -0.047 0.443 RESID 80 (G): 2.411 ----- 0.683 0.830 ----- 0.757 RESID 81 (S): -4.208 -0.190 -0.281 0.146 -0.493 -0.339 RESID 82 (V): 0.444 -0.076 -0.396 -0.025 -1.817 0.081 RESID 83 (S): -1.456 0.597 0.436 -0.203 0.069 0.192 RESID 84 (G): 2.246 ----- -1.083 0.036 ----- 0.622 RESID 85 (N): -5.170 0.724 0.145 0.101 1.783 0.206 RESID 86 (T): -0.891 0.134 -2.150 1.345 0.293 0.661 RESID 87 (I): 3.066 0.237 0.578 2.041 1.038 -0.274 RESID 88 (L): -0.510 -0.050 -0.015 0.084 -0.011 0.520 RESID 89 (T): -3.570 0.241 0.069 0.959 -0.866 -0.568 RESID 90 (V): 2.250 0.721 1.785 -1.648 0.071 0.697 RESID 91 (N): 0.657 -0.008 0.336 0.690 -0.806 0.549 RESID 92 (K): -2.896 -0.031 0.302 -0.486 0.385 -0.010 RESID 93 (T): 5.782 0.013 -0.944 -1.005 0.346 0.089 RESID 94 (D): 1.090 -0.002 -0.889 0.886 1.348 0.468 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 86 Average Difference: 0.120 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 97 Average Difference: -0.012 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 91 Average Difference: 0.150 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 92 Average Difference: -0.059 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 84 Average Difference: -0.093 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 86 Average Difference: -0.315 +/- 0.544 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 126.555 -2.745 RESID 3 (A): HA 4.209 4.209 4.339 -0.130 RESID 3 (A): C 177.476 177.476 177.567 -0.091 RESID 3 (A): CA 52.450 52.450 52.071 0.379 RESID 3 (A): CB 19.517 19.517 19.622 -0.104 RESID 3 (A): H 8.387 8.387 8.504 -0.117 RESID 4 (T): N 113.060 113.060 117.594 -4.534 RESID 4 (T): HA 4.621 4.621 4.460 0.161 RESID 4 (T): C 174.426 174.426 173.235 1.191 RESID 4 (T): CA 60.020 60.020 61.944 -1.923 RESID 4 (T): CB 71.041 71.041 69.977 1.064 RESID 4 (T): H 8.593 8.593 8.632 -0.039 RESID 5 (L): N 125.889 125.889 123.135 2.754 RESID 5 (L): HA 3.436 3.436 4.082 -0.646 RESID 5 (L): C 175.432 175.432 176.027 -0.595 RESID 5 (L): CA 56.191 56.191 54.867 1.324 RESID 5 (L): CB 41.259 41.259 42.274 -1.015 RESID 5 (L): H 8.888 8.888 8.400 0.488 RESID 6 (S): N 123.564 123.564 123.296 0.268 RESID 6 (S): HA 4.574 4.574 4.388 0.186 RESID 6 (S): C 174.217 174.217 174.240 -0.023 RESID 6 (S): CA 59.688 59.688 60.193 -0.505 RESID 6 (S): CB 64.300 64.300 63.914 0.386 RESID 6 (S): H 9.155 9.155 8.997 0.158 RESID 7 (S): N 112.212 112.212 111.728 0.484 RESID 7 (S): HA 4.499 4.499 4.621 -0.122 RESID 7 (S): C 171.592 171.592 172.178 -0.586 RESID 7 (S): CA 57.676 57.676 57.459 0.217 RESID 7 (S): CB 64.795 64.795 65.019 -0.224 RESID 7 (S): H 7.913 7.913 7.716 0.197 RESID 8 (I): N 120.132 120.132 120.550 -0.418 RESID 8 (I): HA 4.661 4.661 4.355 0.306 RESID 8 (I): C 174.094 174.094 174.672 -0.578 RESID 8 (I): CA 60.317 60.317 60.035 0.283 RESID 8 (I): CB 42.926 42.926 40.606 2.320 RESID 8 (I): H 8.628 8.628 8.247 0.381 RESID 9 (S): N 120.939 120.939 124.066 -3.127 RESID 9 (S): HA 4.907 4.907 4.861 0.046 RESID 9 (S): C 173.176 173.176 172.828 0.348 RESID 9 (S): CA 56.291 56.291 57.077 -0.786 RESID 9 (S): CB 65.325 65.325 66.588 -1.263 RESID 9 (S): H 8.761 8.761 9.047 -0.286 RESID 10 (I): N 126.047 126.047 122.533 3.514 RESID 10 (I): HA 5.477 5.477 4.511 0.966 RESID 10 (I): C 175.259 175.259 176.167 -0.908 RESID 10 (I): CA 59.092 59.092 58.809 0.282 RESID 10 (I): CB 39.842 39.842 38.146 1.696 RESID 10 (I): H 8.852 8.852 8.462 0.390 RESID 11 (S): N 122.938 122.938 122.650 0.288 RESID 11 (S): HA 4.704 4.704 4.917 -0.213 RESID 11 (S): C 170.288 170.288 173.260 -2.972 RESID 11 (S): CA 55.401 55.401 56.303 -0.902 RESID 11 (S): CB 65.248 65.248 64.325 0.923 RESID 11 (S): H 9.108 9.108 9.223 -0.115 RESID 12 (P): HA 4.697 4.697 4.320 0.377 RESID 12 (P): C 175.467 175.467 176.694 -1.227 RESID 12 (P): CA 61.456 61.456 63.815 -2.358 RESID 12 (P): CB 34.906 34.906 32.157 2.749 RESID 13 (I): N 118.003 118.003 119.311 -1.308 RESID 13 (I): HA 4.351 4.351 4.049 0.302 RESID 13 (I): C 176.535 176.535 177.235 -0.700 RESID 13 (I): CA 61.092 61.092 61.640 -0.548 RESID 13 (I): CB 39.233 39.233 38.772 0.461 RESID 13 (I): H 8.233 8.233 8.494 -0.261 RESID 14 (N): N 122.727 122.727 121.736 0.991 RESID 14 (N): HA 4.776 4.776 4.550 0.226 RESID 14 (N): C 175.286 175.286 175.949 -0.663 RESID 14 (N): CA 53.586 53.586 55.390 -1.804 RESID 14 (N): CB 37.496 37.496 38.460 -0.964 RESID 14 (N): H 8.501 8.501 8.613 -0.112 RESID 15 (T): N 114.899 114.899 112.001 2.898 RESID 15 (T): HA 4.587 4.587 4.466 0.121 RESID 15 (T): C 173.339 173.339 172.332 1.007 RESID 15 (T): CA 61.059 61.059 61.786 -0.727 RESID 15 (T): CB 69.683 69.683 69.161 0.522 RESID 15 (T): H 8.878 8.878 7.938 0.940 RESID 16 (N): N 119.994 119.994 124.258 -4.264 RESID 16 (N): HA 5.814 5.814 5.480 0.334 RESID 16 (N): C 173.995 173.995 173.298 0.697 RESID 16 (N): CA 52.386 52.386 52.579 -0.193 RESID 16 (N): CB 41.379 41.379 42.632 -1.252 RESID 16 (N): H 8.293 8.293 8.198 0.095 RESID 17 (I): N 118.356 118.356 121.548 -3.192 RESID 17 (I): HA 4.723 4.723 4.379 0.344 RESID 17 (I): C 173.556 173.556 173.855 -0.299 RESID 17 (I): CA 59.491 59.491 59.122 0.369 RESID 17 (I): CB 42.437 42.437 41.491 0.946 RESID 17 (I): H 8.962 8.962 8.114 0.848 RESID 18 (N): N 122.798 122.798 122.999 -0.201 RESID 18 (N): HA 5.539 5.539 4.948 0.591 RESID 18 (N): C 176.607 176.607 174.569 2.038 RESID 18 (N): CA 51.292 51.292 51.742 -0.450 RESID 18 (N): CB 39.343 39.343 40.167 -0.824 RESID 18 (N): H 8.404 8.404 8.367 0.037 RESID 19 (T): C 175.737 175.737 174.736 1.001 RESID 19 (T): CA 62.695 62.695 63.765 -1.070 RESID 19 (T): CB 68.758 68.758 68.770 -0.012 RESID 20 (T): N 113.750 113.750 118.915 -5.165 RESID 20 (T): HA 4.281 4.281 4.025 0.256 RESID 20 (T): C 173.630 173.630 173.275 0.355 RESID 20 (T): CA 64.559 64.559 63.733 0.826 RESID 20 (T): CB 69.925 69.925 68.181 1.744 RESID 20 (T): H 8.400 8.400 8.562 -0.162 RESID 21 (V): N 124.237 124.237 122.364 1.873 RESID 21 (V): HA 4.248 4.248 4.256 -0.008 RESID 21 (V): C 175.464 175.464 175.270 0.194 RESID 21 (V): CA 62.273 62.273 60.818 1.455 RESID 21 (V): H 7.953 7.953 7.643 0.310 RESID 22 (S): HA 5.542 5.542 4.775 0.767 RESID 22 (S): C 173.145 173.145 173.841 -0.696 RESID 22 (S): CA 58.153 58.153 58.127 0.026 RESID 22 (S): CB 64.768 64.768 63.775 0.993 RESID 23 (K): N 124.177 124.177 125.381 -1.204 RESID 23 (K): HA 4.510 4.510 4.449 0.061 RESID 23 (K): C 173.847 173.847 173.848 -0.001 RESID 23 (K): CA 54.951 54.951 55.420 -0.469 RESID 23 (K): CB 36.916 36.916 35.367 1.549 RESID 23 (K): H 9.372 9.372 8.015 1.357 RESID 24 (Q): N 128.777 128.777 125.403 3.374 RESID 24 (Q): HA 3.684 3.684 4.385 -0.701 RESID 24 (Q): C 173.229 173.229 174.045 -0.816 RESID 24 (Q): CA 56.128 56.128 53.934 2.194 RESID 24 (Q): CB 29.518 29.518 31.321 -1.803 RESID 24 (Q): H 8.742 8.742 8.253 0.489 RESID 25 (F): N 128.481 128.481 118.753 9.728 RESID 25 (F): HA 5.005 5.005 4.493 0.512 RESID 25 (F): C 174.268 174.268 173.424 0.844 RESID 25 (F): CA 56.358 56.358 54.311 2.047 RESID 25 (F): CB 40.833 40.833 40.254 0.579 RESID 25 (F): H 7.728 7.728 6.489 1.239 RESID 26 (F): N 114.641 114.641 118.588 -3.947 RESID 26 (F): HA 5.527 5.527 5.127 0.400 RESID 26 (F): C 175.679 175.679 175.328 0.351 RESID 26 (F): CA 56.151 56.151 55.690 0.462 RESID 26 (F): CB 42.737 42.737 42.046 0.691 RESID 26 (F): H 9.354 9.354 7.805 1.549 RESID 27 (A): N 123.352 123.352 124.861 -1.509 RESID 27 (A): HA 5.205 5.205 4.988 0.217 RESID 27 (A): C 174.966 174.966 175.636 -0.670 RESID 27 (A): CA 49.946 49.946 50.777 -0.831 RESID 27 (A): CB 21.890 21.890 21.219 0.671 RESID 27 (A): H 8.935 8.935 9.755 -0.820 RESID 28 (V): N 122.875 122.875 124.446 -1.571 RESID 28 (V): HA 4.667 4.667 4.504 0.163 RESID 28 (V): C 177.371 177.371 175.073 2.298 RESID 28 (V): CA 61.214 61.214 60.876 0.338 RESID 28 (V): CB 34.295 34.295 34.406 -0.111 RESID 28 (V): H 8.933 8.933 8.883 0.050 RESID 29 (G): N 118.628 118.628 114.402 4.226 RESID 29 (G): C 171.637 171.637 172.471 -0.834 RESID 29 (G): CA 45.056 45.056 43.684 1.372 RESID 29 (G): H 9.852 9.852 8.365 1.487 RESID 30 (T): N 119.749 119.749 119.379 0.370 RESID 30 (T): HA 5.033 5.033 5.163 -0.130 RESID 30 (T): C 173.854 173.854 173.574 0.280 RESID 30 (T): CA 62.384 62.384 61.745 0.639 RESID 30 (T): CB 69.631 69.631 70.994 -1.363 RESID 30 (T): H 8.632 8.632 7.957 0.675 RESID 31 (Y): N 126.778 126.778 125.865 0.913 RESID 31 (Y): HA 5.019 5.019 4.841 0.178 RESID 31 (Y): C 179.438 179.438 178.058 1.380 RESID 31 (Y): CA 58.012 58.012 57.757 0.255 RESID 31 (Y): CB 40.870 40.870 39.675 1.195 RESID 31 (Y): H 9.411 9.411 9.457 -0.046 RESID 32 (S): N 118.249 118.249 118.629 -0.380 RESID 32 (S): HA 4.112 4.112 4.204 -0.092 RESID 32 (S): C 174.175 174.175 175.410 -1.235 RESID 32 (S): CA 61.407 61.407 61.233 0.174 RESID 32 (S): CB 62.779 62.779 63.072 -0.293 RESID 32 (S): H 9.767 9.767 8.705 1.062 RESID 33 (D): N 119.614 119.614 120.364 -0.750 RESID 33 (D): HA 4.734 4.734 4.695 0.039 RESID 33 (D): C 177.097 177.097 177.089 0.008 RESID 33 (D): CA 52.676 52.676 54.172 -1.496 RESID 33 (D): CB 40.521 40.521 40.161 0.360 RESID 33 (D): H 7.702 7.702 8.051 -0.349 RESID 34 (G): N 108.749 108.749 107.608 1.141 RESID 34 (G): C 174.828 174.828 174.502 0.326 RESID 34 (G): CA 45.293 45.293 45.445 -0.152 RESID 34 (G): H 8.420 8.420 8.406 0.014 RESID 35 (T): N 113.544 113.544 116.983 -3.439 RESID 35 (T): HA 4.297 4.297 4.402 -0.105 RESID 35 (T): C 173.074 173.074 173.609 -0.535 RESID 35 (T): CA 62.762 62.762 63.234 -0.472 RESID 35 (T): CB 71.079 71.079 69.919 1.160 RESID 35 (T): H 7.863 7.863 7.828 0.035 RESID 36 (K): N 118.248 118.248 124.028 -5.780 RESID 36 (K): HA 5.927 5.927 5.401 0.526 RESID 36 (K): C 176.847 176.847 175.479 1.368 RESID 36 (K): CA 54.531 54.531 55.115 -0.585 RESID 36 (K): CB 36.923 36.923 35.853 1.069 RESID 36 (K): H 8.374 8.374 8.564 -0.190 RESID 37 (A): N 121.621 121.621 125.214 -3.593 RESID 37 (A): HA 4.668 4.668 4.549 0.119 RESID 37 (A): C 175.556 175.556 174.646 0.910 RESID 37 (A): CA 51.377 51.377 51.856 -0.479 RESID 37 (A): CB 23.537 23.537 21.658 1.879 RESID 37 (A): H 8.892 8.892 8.477 0.415 RESID 38 (D): N 121.602 121.602 120.880 0.722 RESID 38 (D): HA 4.860 4.860 5.094 -0.234 RESID 38 (D): C 176.487 176.487 176.840 -0.353 RESID 38 (D): CA 55.234 55.234 54.065 1.169 RESID 38 (D): CB 40.775 40.775 41.148 -0.373 RESID 38 (D): H 8.983 8.983 8.514 0.469 RESID 39 (L): N 128.342 128.342 127.450 0.892 RESID 39 (L): HA 4.861 4.861 4.686 0.175 RESID 39 (L): C 177.565 177.565 177.734 -0.169 RESID 39 (L): CA 53.590 53.590 54.159 -0.569 RESID 39 (L): CB 43.933 43.933 41.822 2.111 RESID 39 (L): H 9.218 9.218 8.446 0.772 RESID 40 (T): N 122.567 122.567 117.276 5.291 RESID 40 (T): HA 4.526 4.526 4.422 0.104 RESID 40 (T): C 174.562 174.562 176.357 -1.795 RESID 40 (T): CA 69.870 69.870 67.865 2.005 RESID 40 (T): CB 69.268 69.268 68.939 0.329 RESID 40 (T): H 8.983 8.983 8.653 0.330 RESID 41 (S): N 109.895 109.895 113.616 -3.721 RESID 41 (S): HA 4.465 4.465 4.568 -0.103 RESID 41 (S): C 174.686 174.686 176.044 -1.358 RESID 41 (S): CA 59.960 59.960 60.097 -0.137 RESID 41 (S): CB 63.643 63.643 62.918 0.725 RESID 41 (S): H 8.749 8.749 8.609 0.140 RESID 42 (S): N 117.037 117.037 118.160 -1.123 RESID 42 (S): HA 4.706 4.706 4.883 -0.177 RESID 42 (S): C 175.240 175.240 174.378 0.862 RESID 42 (S): CA 59.742 59.742 59.549 0.193 RESID 42 (S): CB 64.724 64.724 64.629 0.095 RESID 42 (S): H 8.056 8.056 8.252 -0.196 RESID 43 (V): N 113.914 113.914 118.437 -4.523 RESID 43 (V): HA 4.312 4.312 4.669 -0.357 RESID 43 (V): C 174.501 174.501 175.270 -0.769 RESID 43 (V): CA 61.072 61.072 60.695 0.377 RESID 43 (V): CB 32.398 32.398 32.949 -0.551 RESID 43 (V): H 7.498 7.498 8.291 -0.793 RESID 44 (T): N 116.194 116.194 119.781 -3.587 RESID 44 (T): HA 4.515 4.515 4.743 -0.228 RESID 44 (T): C 175.110 175.110 174.084 1.026 RESID 44 (T): CA 62.468 62.468 61.460 1.008 RESID 44 (T): CB 69.914 69.914 69.978 -0.064 RESID 44 (T): H 9.020 9.020 8.460 0.560 RESID 45 (W): N 133.716 133.716 128.277 5.439 RESID 45 (W): HA 5.384 5.384 4.827 0.557 RESID 45 (W): C 176.565 176.565 176.344 0.221 RESID 45 (W): CA 56.734 56.734 56.800 -0.066 RESID 45 (W): CB 31.495 31.495 30.635 0.860 RESID 45 (W): H 9.667 9.667 8.707 0.960 RESID 46 (S): N 117.142 117.142 118.664 -1.522 RESID 46 (S): HA 4.620 4.620 4.883 -0.263 RESID 46 (S): C 171.333 171.333 172.458 -1.125 RESID 46 (S): CA 58.013 58.013 57.613 0.400 RESID 46 (S): CB 65.605 65.605 67.069 -1.464 RESID 46 (S): H 10.001 10.001 8.262 1.739 RESID 47 (S): N 112.791 112.791 115.540 -2.749 RESID 47 (S): HA 5.530 5.530 5.307 0.223 RESID 47 (S): C 176.141 176.141 175.267 0.874 RESID 47 (S): CA 53.591 53.591 56.125 -2.534 RESID 47 (S): CB 66.167 66.167 64.844 1.323 RESID 47 (S): H 8.594 8.594 8.369 0.225 RESID 48 (S): N 122.562 122.562 118.711 3.851 RESID 48 (S): HA 4.289 4.289 4.377 -0.088 RESID 48 (S): C 174.767 174.767 175.552 -0.785 RESID 48 (S): CA 60.419 60.419 60.370 0.049 RESID 48 (S): CB 62.630 62.630 63.612 -0.982 RESID 48 (S): H 9.685 9.685 8.573 1.112 RESID 49 (N): N 118.253 118.253 121.833 -3.580 RESID 49 (N): HA 4.733 4.733 4.907 -0.174 RESID 49 (N): C 175.845 175.845 175.482 0.363 RESID 49 (N): CA 53.566 53.566 52.560 1.006 RESID 49 (N): CB 38.084 38.084 37.600 0.484 RESID 49 (N): H 8.006 8.006 7.719 0.287 RESID 50 (Q): HA 4.544 4.544 4.522 0.022 RESID 50 (Q): C 175.944 175.944 176.652 -0.708 RESID 50 (Q): CA 57.462 57.462 57.289 0.173 RESID 50 (Q): CB 28.913 28.913 28.805 0.108 RESID 51 (S): N 113.229 113.229 114.101 -0.872 RESID 51 (S): HA 4.302 4.302 4.382 -0.080 RESID 51 (S): C 173.524 173.524 175.750 -2.226 RESID 51 (S): CA 59.973 59.973 60.526 -0.554 RESID 51 (S): CB 62.832 62.832 63.357 -0.525 RESID 51 (S): H 8.205 8.205 8.284 -0.079 RESID 52 (Q): N 116.510 116.510 118.169 -1.659 RESID 52 (Q): HA 4.558 4.558 4.446 0.112 RESID 52 (Q): C 176.697 176.697 173.663 3.034 RESID 52 (Q): CA 56.116 56.116 55.627 0.489 RESID 52 (Q): CB 29.584 29.584 29.701 -0.117 RESID 52 (Q): H 7.277 7.277 8.329 -1.052 RESID 53 (A): N 119.325 119.325 119.772 -0.447 RESID 53 (A): HA 4.908 4.908 4.530 0.378 RESID 53 (A): C 174.225 174.225 175.082 -0.857 RESID 53 (A): CA 52.378 52.378 51.627 0.751 RESID 53 (A): CB 22.096 22.096 22.276 -0.180 RESID 53 (A): H 8.150 8.150 7.009 1.141 RESID 54 (K): N 120.764 120.764 119.929 0.835 RESID 54 (K): HA 4.909 4.909 4.757 0.152 RESID 54 (K): C 173.892 173.892 174.537 -0.645 RESID 54 (K): CA 53.762 53.762 55.306 -1.544 RESID 54 (K): CB 36.108 36.108 36.787 -0.679 RESID 54 (K): H 8.397 8.397 8.028 0.369 RESID 55 (V): N 118.409 118.409 124.389 -5.980 RESID 55 (V): HA 4.933 4.933 4.408 0.525 RESID 55 (V): C 172.770 172.770 174.732 -1.962 RESID 55 (V): CA 58.070 58.070 60.903 -2.833 RESID 55 (V): CB 34.874 34.874 32.447 2.427 RESID 55 (V): H 8.748 8.748 8.612 0.136 RESID 56 (S): N 119.976 119.976 124.962 -4.986 RESID 56 (S): HA 4.364 4.364 4.727 -0.363 RESID 56 (S): C 174.635 174.635 172.770 1.865 RESID 56 (S): CA 57.399 57.399 57.842 -0.443 RESID 56 (S): CB 63.633 63.633 64.085 -0.452 RESID 56 (S): H 7.851 7.851 8.493 -0.642 RESID 57 (N): N 124.627 124.627 124.054 0.573 RESID 57 (N): HA 5.257 5.257 4.901 0.356 RESID 57 (N): C 174.450 174.450 174.415 0.035 RESID 57 (N): CA 53.388 53.388 52.002 1.387 RESID 57 (N): CB 41.530 41.530 39.888 1.642 RESID 57 (N): H 9.190 9.190 8.252 0.938 RESID 58 (A): N 127.007 127.007 125.347 1.660 RESID 58 (A): HA 4.338 4.338 4.501 -0.163 RESID 58 (A): C 178.628 178.628 177.970 0.658 RESID 58 (A): CA 52.228 52.228 51.352 0.876 RESID 58 (A): CB 18.910 18.910 20.262 -1.353 RESID 58 (A): H 8.121 8.121 8.800 -0.679 RESID 59 (S): N 116.407 116.407 114.358 2.049 RESID 59 (S): HA 4.888 4.888 4.256 0.632 RESID 59 (S): C 176.729 176.729 176.935 -0.206 RESID 59 (S): CA 62.500 62.500 61.617 0.883 RESID 59 (S): CB 63.113 63.113 63.090 0.023 RESID 59 (S): H 8.767 8.767 8.609 0.158 RESID 60 (E): N 117.093 117.093 120.064 -2.971 RESID 60 (E): HA 4.232 4.232 4.357 -0.125 RESID 60 (E): C 177.467 177.467 177.144 0.323 RESID 60 (E): CA 58.716 58.716 58.234 0.482 RESID 60 (E): CB 29.611 29.611 29.589 0.022 RESID 60 (E): H 9.190 9.190 8.851 0.339 RESID 61 (T): N 107.270 107.270 107.078 0.192 RESID 61 (T): HA 4.820 4.820 4.505 0.315 RESID 61 (T): C 173.068 173.068 174.292 -1.224 RESID 61 (T): CA 59.191 59.191 60.268 -1.077 RESID 61 (T): CB 69.219 69.219 69.395 -0.176 RESID 61 (T): H 7.369 7.369 7.242 0.127 RESID 62 (K): N 122.917 122.917 123.503 -0.586 RESID 62 (K): HA 3.686 3.686 4.149 -0.463 RESID 62 (K): C 178.225 178.225 177.079 1.146 RESID 62 (K): CA 58.121 58.121 58.133 -0.012 RESID 62 (K): CB 33.290 33.290 32.309 0.980 RESID 62 (K): H 6.924 6.924 7.195 -0.271 RESID 63 (G): N 111.784 111.784 109.880 1.904 RESID 63 (G): C 171.831 171.831 172.411 -0.580 RESID 63 (G): CA 44.355 44.355 44.434 -0.079 RESID 63 (G): H 7.966 7.966 8.703 -0.737 RESID 64 (L): N 120.854 120.854 120.729 0.125 RESID 64 (L): HA 4.060 4.060 4.389 -0.329 RESID 64 (L): C 176.666 176.666 174.377 2.289 RESID 64 (L): CA 55.563 55.563 53.999 1.564 RESID 64 (L): CB 43.073 43.073 44.160 -1.087 RESID 64 (L): H 7.785 7.785 7.559 0.226 RESID 65 (V): N 135.184 135.184 126.115 9.069 RESID 65 (V): HA 4.636 4.636 4.403 0.233 RESID 65 (V): C 174.956 174.956 174.702 0.254 RESID 65 (V): CA 61.323 61.323 60.604 0.719 RESID 65 (V): CB 32.996 32.996 35.765 -2.769 RESID 65 (V): H 8.973 8.973 7.986 0.987 RESID 66 (T): N 121.955 121.955 118.157 3.798 RESID 66 (T): HA 4.774 4.774 4.655 0.119 RESID 66 (T): C 174.266 174.266 174.066 0.200 RESID 66 (T): CA 61.225 61.225 60.245 0.980 RESID 66 (T): CB 71.190 71.190 70.207 0.983 RESID 66 (T): H 8.947 8.947 8.135 0.812 RESID 67 (G): N 114.304 114.304 113.518 0.786 RESID 67 (G): C 172.326 172.326 174.329 -2.003 RESID 67 (G): CA 46.232 46.232 43.837 2.395 RESID 67 (G): H 9.201 9.201 8.342 0.859 RESID 68 (I): N 126.492 126.492 125.610 0.882 RESID 68 (I): HA 4.123 4.123 3.918 0.205 RESID 68 (I): C 175.021 175.021 175.638 -0.617 RESID 68 (I): CA 61.608 61.608 63.589 -1.981 RESID 68 (I): CB 39.154 39.154 38.424 0.730 RESID 68 (I): H 8.927 8.927 8.720 0.207 RESID 69 (A): N 122.378 122.378 118.498 3.880 RESID 69 (A): HA 4.395 4.395 4.418 -0.023 RESID 69 (A): C 174.111 174.111 175.226 -1.115 RESID 69 (A): CA 51.859 51.859 52.569 -0.710 RESID 69 (A): CB 22.057 22.057 19.951 2.106 RESID 69 (A): H 8.413 8.413 7.485 0.928 RESID 70 (S): N 110.668 110.668 117.508 -6.840 RESID 70 (S): HA 4.013 4.013 4.641 -0.628 RESID 70 (S): C 174.180 174.180 173.816 0.364 RESID 70 (S): CA 58.620 58.620 57.399 1.221 RESID 70 (S): CB 64.114 64.114 65.277 -1.163 RESID 70 (S): H 8.109 8.109 8.027 0.082 RESID 71 (G): N 108.506 108.506 106.835 1.671 RESID 71 (G): C 170.868 170.868 173.154 -2.286 RESID 71 (G): CA 44.343 44.343 45.185 -0.842 RESID 71 (G): H 8.055 8.055 8.882 -0.827 RESID 72 (N): N 116.234 116.234 117.193 -0.959 RESID 72 (N): HA 4.892 4.892 5.435 -0.543 RESID 72 (N): C 171.109 171.109 172.806 -1.697 RESID 72 (N): CA 51.409 51.409 51.809 -0.400 RESID 72 (N): CB 39.972 39.972 41.149 -1.177 RESID 72 (N): H 8.238 8.238 8.288 -0.050 RESID 73 (P): C 173.522 173.522 175.665 -2.143 RESID 73 (P): CA 63.322 63.322 62.348 0.974 RESID 73 (P): CB 32.053 32.053 33.172 -1.119 RESID 74 (T): N 115.192 115.192 116.840 -1.648 RESID 74 (T): HA 4.399 4.399 4.673 -0.274 RESID 74 (T): C 173.467 173.467 173.657 -0.190 RESID 74 (T): CA 61.852 61.852 61.998 -0.146 RESID 74 (T): CB 70.609 70.609 70.756 -0.147 RESID 74 (T): H 8.775 8.775 8.099 0.676 RESID 75 (I): HA 4.883 4.883 4.904 -0.021 RESID 75 (I): CA 61.787 61.787 58.801 2.986 RESID 75 (I): CB 36.867 36.867 37.930 -1.063 RESID 76 (I): N 126.694 126.694 127.647 -0.953 RESID 76 (I): HA 4.675 4.675 4.652 0.023 RESID 76 (I): C 173.870 173.870 174.664 -0.794 RESID 76 (I): CA 60.543 60.543 58.366 2.177 RESID 76 (I): CB 40.920 40.920 38.594 2.326 RESID 76 (I): H 8.982 8.982 8.294 0.688 RESID 77 (A): N 126.455 126.455 130.699 -4.244 RESID 77 (A): HA 4.499 4.499 4.813 -0.314 RESID 77 (A): C 175.857 175.857 176.183 -0.326 RESID 77 (A): CA 49.793 49.793 49.798 -0.006 RESID 77 (A): CB 21.672 21.672 20.773 0.900 RESID 77 (A): H 8.431 8.431 8.888 -0.457 RESID 78 (T): N 116.767 116.767 122.018 -5.251 RESID 78 (T): HA 4.849 4.849 4.534 0.315 RESID 78 (T): C 173.211 173.211 172.578 0.633 RESID 78 (T): CA 61.343 61.343 62.012 -0.669 RESID 78 (T): CB 71.627 71.627 70.587 1.040 RESID 78 (T): H 8.135 8.135 8.356 -0.221 RESID 79 (Y): N 127.950 127.950 129.222 -1.272 RESID 79 (Y): HA 4.629 4.629 4.692 -0.063 RESID 79 (Y): C 174.921 174.921 175.009 -0.088 RESID 79 (Y): CA 57.506 57.506 56.664 0.842 RESID 79 (Y): CB 40.572 40.572 39.480 1.092 RESID 79 (Y): H 9.136 9.136 8.932 0.204 RESID 80 (G): N 118.393 118.393 116.587 1.806 RESID 80 (G): C 174.902 174.902 174.693 0.209 RESID 80 (G): CA 46.869 46.869 46.192 0.677 RESID 80 (G): H 8.786 8.786 8.293 0.493 RESID 81 (S): N 113.872 113.872 119.297 -5.425 RESID 81 (S): HA 4.348 4.348 4.496 -0.148 RESID 81 (S): C 173.279 173.279 173.924 -0.645 RESID 81 (S): CA 58.658 58.658 58.632 0.026 RESID 81 (S): CB 63.490 63.490 63.772 -0.282 RESID 81 (S): H 7.878 7.878 8.429 -0.551 RESID 82 (V): N 124.320 124.320 123.962 0.358 RESID 82 (V): HA 4.249 4.249 4.335 -0.086 RESID 82 (V): C 173.455 173.455 173.900 -0.445 RESID 82 (V): CA 61.652 61.652 61.631 0.021 RESID 82 (V): CB 33.466 33.466 35.145 -1.679 RESID 82 (V): H 7.845 7.845 7.464 0.381 RESID 83 (S): N 119.056 119.056 120.236 -1.180 RESID 83 (S): HA 5.507 5.507 5.122 0.385 RESID 83 (S): C 173.841 173.841 173.325 0.516 RESID 83 (S): CA 56.624 56.624 56.561 0.063 RESID 83 (S): CB 66.733 66.733 66.939 -0.206 RESID 83 (S): H 8.549 8.549 8.341 0.208 RESID 84 (G): N 111.431 111.431 108.614 2.817 RESID 84 (G): C 171.253 171.253 172.332 -1.079 RESID 84 (G): CA 44.283 44.283 44.289 -0.006 RESID 84 (G): H 8.957 8.957 8.744 0.213 RESID 85 (N): N 114.909 114.909 120.771 -5.862 RESID 85 (N): HA 5.899 5.899 5.337 0.562 RESID 85 (N): C 174.553 174.553 174.854 -0.301 RESID 85 (N): CA 52.794 52.794 52.041 0.753 RESID 85 (N): CB 43.146 43.146 41.484 1.662 RESID 85 (N): H 8.752 8.752 8.455 0.297 RESID 86 (T): N 114.501 114.501 114.782 -0.281 RESID 86 (T): HA 4.677 4.677 4.748 -0.071 RESID 86 (T): C 170.890 170.890 173.512 -2.622 RESID 86 (T): CA 61.715 61.715 60.626 1.089 RESID 86 (T): CB 70.636 70.636 70.965 -0.329 RESID 86 (T): H 8.922 8.922 8.249 0.673 RESID 87 (I): N 125.857 125.857 121.647 4.210 RESID 87 (I): HA 4.542 4.542 4.139 0.403 RESID 87 (I): C 175.495 175.495 174.684 0.811 RESID 87 (I): CA 61.243 61.243 60.723 0.520 RESID 87 (I): CB 39.423 39.423 38.761 0.662 RESID 87 (I): H 8.020 8.020 8.303 -0.283 RESID 88 (L): N 129.304 129.304 130.145 -0.841 RESID 88 (L): HA 4.683 4.683 4.845 -0.162 RESID 88 (L): C 174.979 174.979 175.090 -0.111 RESID 88 (L): CA 53.738 53.738 53.592 0.146 RESID 88 (L): CB 45.636 45.636 45.200 0.436 RESID 88 (L): H 8.797 8.797 8.142 0.655 RESID 89 (T): N 117.751 117.751 122.572 -4.821 RESID 89 (T): HA 4.749 4.749 4.578 0.171 RESID 89 (T): C 173.269 173.269 172.905 0.364 RESID 89 (T): CA 62.794 62.794 61.570 1.224 RESID 89 (T): CB 70.202 70.202 71.287 -1.085 RESID 89 (T): H 7.882 7.882 9.300 -1.418 RESID 90 (V): N 127.485 127.485 126.385 1.100 RESID 90 (V): HA 4.837 4.837 4.093 0.744 RESID 90 (V): C 176.460 176.460 174.763 1.697 RESID 90 (V): CA 60.411 60.411 61.825 -1.414 RESID 90 (V): CB 31.659 31.659 30.720 0.939 RESID 90 (V): H 9.139 9.139 8.245 0.894 RESID 91 (N): N 126.674 126.674 125.208 1.466 RESID 91 (N): HA 4.839 4.839 4.930 -0.091 RESID 91 (N): C 174.311 174.311 173.793 0.518 RESID 91 (N): CA 52.779 52.779 51.265 1.514 RESID 91 (N): CB 40.777 40.777 42.166 -1.389 RESID 91 (N): H 8.992 8.992 7.968 1.024 RESID 92 (K): N 122.622 122.622 121.980 0.642 RESID 92 (K): HA 4.418 4.418 4.457 -0.039 RESID 92 (K): C 176.757 176.757 178.051 -1.294 RESID 92 (K): CA 56.470 56.470 56.662 -0.192 RESID 92 (K): CB 33.302 33.302 32.952 0.350 RESID 92 (K): H 8.556 8.556 8.491 0.065 RESID 93 (T): N 119.358 119.358 121.471 -2.113 RESID 93 (T): HA 4.315 4.315 4.041 0.274 RESID 93 (T): C 174.018 174.018 174.994 -0.976 RESID 93 (T): CA 62.060 62.060 65.418 -3.358 RESID 93 (T): CB 69.715 69.715 68.971 0.744 RESID 93 (T): H 8.439 8.439 8.769 -0.330 RESID 94 (D): N 124.142 124.142 115.895 8.247 RESID 94 (D): HA 4.665 4.665 4.787 -0.122 RESID 94 (D): C 175.464 175.464 176.001 -0.537 RESID 94 (D): CA 54.515 54.515 54.449 0.066 RESID 94 (D): CB 41.117 41.117 42.542 -1.425 RESID 94 (D): H 8.583 8.583 8.250 0.333 N HA C CA CB H RESID 4 (T): -4.534 0.161 1.191 -1.923 1.064 -0.039 RESID 5 (L): 2.754 -0.646 -0.595 1.324 -1.015 0.488 RESID 6 (S): 0.268 0.186 -0.023 -0.505 0.386 0.158 RESID 7 (S): 0.484 -0.122 -0.586 0.217 -0.224 0.197 RESID 8 (I): -0.418 0.306 -0.578 0.283 2.320 0.381 RESID 9 (S): -3.127 0.046 0.348 -0.786 -1.263 -0.286 RESID 10 (I): 3.514 0.966 -0.908 0.282 1.696 0.390 RESID 11 (S): 0.288 -0.213 -2.972 -0.902 0.923 -0.115 RESID 12 (P): ----- 0.377 -1.227 -2.358 2.749 ----- RESID 13 (I): -1.308 0.302 -0.700 -0.548 0.461 -0.261 RESID 14 (N): 0.991 0.226 -0.663 -1.804 -0.964 -0.112 RESID 15 (T): 2.898 0.121 1.007 -0.727 0.522 0.940 RESID 16 (N): -4.264 0.334 0.697 -0.193 -1.252 0.095 RESID 17 (I): -3.192 0.344 -0.299 0.369 0.946 0.848 RESID 18 (N): -0.201 0.591 2.038 -0.450 -0.824 0.037 RESID 19 (T): ----- ----- 1.001 -1.070 -0.012 ----- RESID 20 (T): -5.165 0.256 0.355 0.826 1.744 -0.162 RESID 21 (V): 1.873 -0.008 0.194 1.455 ----- 0.310 RESID 22 (S): ----- 0.767 -0.696 0.026 0.993 ----- RESID 23 (K): -1.204 0.061 -0.001 -0.469 1.549 1.357 RESID 24 (Q): 3.374 -0.701 -0.816 2.194 -1.803 0.489 RESID 25 (F): 9.728 0.512 0.844 2.047 0.579 1.239 RESID 26 (F): -3.947 0.400 0.351 0.462 0.691 1.549 RESID 27 (A): -1.509 0.217 -0.670 -0.831 0.671 -0.820 RESID 28 (V): -1.571 0.163 2.298 0.338 -0.111 0.050 RESID 29 (G): 4.226 ----- -0.834 1.372 ----- 1.487 RESID 30 (T): 0.370 -0.130 0.280 0.639 -1.363 0.675 RESID 31 (Y): 0.913 0.178 1.380 0.255 1.195 -0.046 RESID 32 (S): -0.380 -0.092 -1.235 0.174 -0.293 1.062 RESID 33 (D): -0.750 0.039 0.008 -1.496 0.360 -0.349 RESID 34 (G): 1.141 ----- 0.326 -0.152 ----- 0.014 RESID 35 (T): -3.439 -0.105 -0.535 -0.472 1.160 0.035 RESID 36 (K): -5.780 0.526 1.368 -0.585 1.069 -0.190 RESID 37 (A): -3.593 0.119 0.910 -0.479 1.879 0.415 RESID 38 (D): 0.722 -0.234 -0.353 1.169 -0.373 0.469 RESID 39 (L): 0.892 0.175 -0.169 -0.569 2.111 0.772 RESID 40 (T): 5.291 0.104 -1.795 2.005 0.329 0.330 RESID 41 (S): -3.721 -0.103 -1.358 -0.137 0.725 0.140 RESID 42 (S): -1.123 -0.177 0.862 0.193 0.095 -0.196 RESID 43 (V): -4.523 -0.357 -0.769 0.377 -0.551 -0.793 RESID 44 (T): -3.587 -0.228 1.026 1.008 -0.064 0.560 RESID 45 (W): 5.439 0.557 0.221 -0.066 0.860 0.960 RESID 46 (S): -1.522 -0.263 -1.125 0.400 -1.464 1.739 RESID 47 (S): -2.749 0.223 0.874 -2.534 1.323 0.225 RESID 48 (S): 3.851 -0.088 -0.785 0.049 -0.982 1.112 RESID 49 (N): -3.580 -0.174 0.363 1.006 0.484 0.287 RESID 50 (Q): ----- 0.022 -0.708 0.173 0.108 ----- RESID 51 (S): -0.872 -0.080 -2.226 -0.554 -0.525 -0.079 RESID 52 (Q): -1.659 0.112 3.034 0.489 -0.117 -1.052 RESID 53 (A): -0.447 0.378 -0.857 0.751 -0.180 1.141 RESID 54 (K): 0.835 0.152 -0.645 -1.544 -0.679 0.369 RESID 55 (V): -5.980 0.525 -1.962 -2.833 2.427 0.136 RESID 56 (S): -4.986 -0.363 1.865 -0.443 -0.452 -0.642 RESID 57 (N): 0.573 0.356 0.035 1.387 1.642 0.938 RESID 58 (A): 1.660 -0.163 0.658 0.876 -1.353 -0.679 RESID 59 (S): 2.049 0.632 -0.206 0.883 0.023 0.158 RESID 60 (E): -2.971 -0.125 0.323 0.482 0.022 0.339 RESID 61 (T): 0.192 0.315 -1.224 -1.077 -0.176 0.127 RESID 62 (K): -0.586 -0.463 1.146 -0.012 0.980 -0.271 RESID 63 (G): 1.904 ----- -0.580 -0.079 ----- -0.737 RESID 64 (L): 0.125 -0.329 2.289 1.564 -1.087 0.226 RESID 65 (V): 9.069 0.233 0.254 0.719 -2.769 0.987 RESID 66 (T): 3.798 0.119 0.200 0.980 0.983 0.812 RESID 67 (G): 0.786 ----- -2.003 2.395 ----- 0.859 RESID 68 (I): 0.882 0.205 -0.617 -1.981 0.730 0.207 RESID 69 (A): 3.880 -0.023 -1.115 -0.710 2.106 0.928 RESID 70 (S): -6.840 -0.628 0.364 1.221 -1.163 0.082 RESID 71 (G): 1.671 ----- -2.286 -0.842 ----- -0.827 RESID 72 (N): -0.959 -0.543 -1.697 -0.400 -1.177 -0.050 RESID 73 (P): ----- ----- -2.143 0.974 -1.119 ----- RESID 74 (T): -1.648 -0.274 -0.190 -0.146 -0.147 0.676 RESID 75 (I): ----- -0.021 ----- 2.986 -1.063 ----- RESID 76 (I): -0.953 0.023 -0.794 2.177 2.326 0.688 RESID 77 (A): -4.244 -0.314 -0.326 -0.006 0.900 -0.457 RESID 78 (T): -5.251 0.315 0.633 -0.669 1.040 -0.221 RESID 79 (Y): -1.272 -0.063 -0.088 0.842 1.092 0.204 RESID 80 (G): 1.806 ----- 0.209 0.677 ----- 0.493 RESID 81 (S): -5.425 -0.148 -0.645 0.026 -0.282 -0.551 RESID 82 (V): 0.358 -0.086 -0.445 0.021 -1.679 0.381 RESID 83 (S): -1.180 0.385 0.516 0.063 -0.206 0.208 RESID 84 (G): 2.817 ----- -1.079 -0.006 ----- 0.213 RESID 85 (N): -5.862 0.562 -0.301 0.753 1.662 0.297 RESID 86 (T): -0.281 -0.071 -2.622 1.089 -0.329 0.673 RESID 87 (I): 4.210 0.403 0.811 0.520 0.662 -0.283 RESID 88 (L): -0.841 -0.162 -0.111 0.146 0.436 0.655 RESID 89 (T): -4.821 0.171 0.364 1.224 -1.085 -1.418 RESID 90 (V): 1.100 0.744 1.697 -1.414 0.939 0.894 RESID 91 (N): 1.466 -0.091 0.518 1.514 -1.389 1.024 RESID 92 (K): 0.642 -0.039 -1.294 -0.192 0.350 0.065 RESID 93 (T): -2.113 0.274 -0.976 -3.358 0.744 -0.330 RESID 94 (D): 8.247 -0.122 -0.537 0.066 -1.425 0.333 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 86 Average Difference: 0.349 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 97 Average Difference: -0.020 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 91 Average Difference: 0.160 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 92 Average Difference: -0.093 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 84 Average Difference: -0.202 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 86 Average Difference: -0.254 +/- 0.607 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 124.059 -0.249 RESID 3 (A): HA 4.209 4.209 4.343 -0.134 RESID 3 (A): C 177.476 177.476 177.607 -0.131 RESID 3 (A): CA 52.450 52.450 52.111 0.339 RESID 3 (A): CB 19.517 19.517 19.523 -0.006 RESID 3 (A): H 8.387 8.387 8.197 0.190 RESID 4 (T): N 113.060 113.060 118.513 -5.453 RESID 4 (T): HA 4.621 4.621 4.563 0.058 RESID 4 (T): C 174.426 174.426 174.552 -0.126 RESID 4 (T): CA 60.020 60.020 61.885 -1.865 RESID 4 (T): CB 71.041 71.041 70.336 0.705 RESID 4 (T): H 8.593 8.593 8.570 0.023 RESID 5 (L): N 125.889 125.889 126.856 -0.967 RESID 5 (L): HA 3.436 3.436 4.006 -0.570 RESID 5 (L): C 175.432 175.432 176.573 -1.141 RESID 5 (L): CA 56.191 56.191 55.791 0.400 RESID 5 (L): CB 41.259 41.259 42.217 -0.958 RESID 5 (L): H 8.888 8.888 8.814 0.074 RESID 6 (S): N 123.564 123.564 123.024 0.540 RESID 6 (S): HA 4.574 4.574 4.409 0.165 RESID 6 (S): C 174.217 174.217 174.488 -0.271 RESID 6 (S): CA 59.688 59.688 59.745 -0.057 RESID 6 (S): CB 64.300 64.300 63.683 0.617 RESID 6 (S): H 9.155 9.155 9.124 0.031 RESID 7 (S): N 112.212 112.212 112.577 -0.365 RESID 7 (S): HA 4.499 4.499 4.682 -0.183 RESID 7 (S): C 171.592 171.592 172.149 -0.557 RESID 7 (S): CA 57.676 57.676 57.665 0.011 RESID 7 (S): CB 64.795 64.795 64.916 -0.121 RESID 7 (S): H 7.913 7.913 7.750 0.163 RESID 8 (I): N 120.132 120.132 120.447 -0.315 RESID 8 (I): HA 4.661 4.661 4.632 0.029 RESID 8 (I): C 174.094 174.094 174.484 -0.390 RESID 8 (I): CA 60.317 60.317 59.989 0.328 RESID 8 (I): CB 42.926 42.926 40.738 2.188 RESID 8 (I): H 8.628 8.628 8.264 0.364 RESID 9 (S): N 120.939 120.939 123.222 -2.283 RESID 9 (S): HA 4.907 4.907 4.877 0.030 RESID 9 (S): C 173.176 173.176 172.696 0.480 RESID 9 (S): CA 56.291 56.291 56.141 0.150 RESID 9 (S): CB 65.325 65.325 65.786 -0.461 RESID 9 (S): H 8.761 8.761 9.174 -0.413 RESID 10 (I): N 126.047 126.047 124.262 1.785 RESID 10 (I): HA 5.477 5.477 4.576 0.901 RESID 10 (I): C 175.259 175.259 176.229 -0.970 RESID 10 (I): CA 59.092 59.092 58.873 0.219 RESID 10 (I): CB 39.842 39.842 38.266 1.576 RESID 10 (I): H 8.852 8.852 8.501 0.351 RESID 11 (S): N 122.938 122.938 123.368 -0.430 RESID 11 (S): HA 4.704 4.704 4.895 -0.191 RESID 11 (S): C 170.288 170.288 173.350 -3.062 RESID 11 (S): CA 55.401 55.401 56.266 -0.864 RESID 11 (S): CB 65.248 65.248 64.070 1.178 RESID 11 (S): H 9.108 9.108 8.924 0.184 RESID 12 (P): HA 4.697 4.697 4.347 0.350 RESID 12 (P): C 175.467 175.467 176.018 -0.551 RESID 12 (P): CA 61.456 61.456 63.610 -2.154 RESID 12 (P): CB 34.906 34.906 32.239 2.667 RESID 13 (I): N 118.003 118.003 119.783 -1.780 RESID 13 (I): HA 4.351 4.351 4.186 0.165 RESID 13 (I): C 176.535 176.535 176.365 0.170 RESID 13 (I): CA 61.092 61.092 60.870 0.222 RESID 13 (I): CB 39.233 39.233 39.472 -0.239 RESID 13 (I): H 8.233 8.233 8.351 -0.118 RESID 14 (N): N 122.727 122.727 124.589 -1.862 RESID 14 (N): HA 4.776 4.776 4.459 0.317 RESID 14 (N): C 175.286 175.286 174.823 0.463 RESID 14 (N): CA 53.586 53.586 55.060 -1.474 RESID 14 (N): CB 37.496 37.496 38.064 -0.568 RESID 14 (N): H 8.501 8.501 8.830 -0.329 RESID 15 (T): N 114.899 114.899 113.108 1.791 RESID 15 (T): HA 4.587 4.587 4.382 0.205 RESID 15 (T): C 173.339 173.339 172.869 0.470 RESID 15 (T): CA 61.059 61.059 61.606 -0.547 RESID 15 (T): CB 69.683 69.683 70.271 -0.588 RESID 15 (T): H 8.878 8.878 8.209 0.669 RESID 16 (N): N 119.994 119.994 123.275 -3.281 RESID 16 (N): HA 5.814 5.814 5.688 0.126 RESID 16 (N): C 173.995 173.995 173.591 0.404 RESID 16 (N): CA 52.386 52.386 52.846 -0.460 RESID 16 (N): CB 41.379 41.379 42.403 -1.024 RESID 16 (N): H 8.293 8.293 8.473 -0.180 RESID 17 (I): N 118.356 118.356 122.020 -3.664 RESID 17 (I): HA 4.723 4.723 4.318 0.405 RESID 17 (I): C 173.556 173.556 173.405 0.151 RESID 17 (I): CA 59.491 59.491 60.699 -1.208 RESID 17 (I): CB 42.437 42.437 42.135 0.302 RESID 17 (I): H 8.962 8.962 8.059 0.903 RESID 18 (N): N 122.798 122.798 123.814 -1.016 RESID 18 (N): HA 5.539 5.539 5.068 0.471 RESID 18 (N): C 176.607 176.607 175.833 0.774 RESID 18 (N): CA 51.292 51.292 51.431 -0.139 RESID 18 (N): CB 39.343 39.343 40.005 -0.662 RESID 18 (N): H 8.404 8.404 8.620 -0.216 RESID 19 (T): C 175.737 175.737 175.926 -0.189 RESID 19 (T): CA 62.695 62.695 63.302 -0.607 RESID 19 (T): CB 68.758 68.758 69.369 -0.611 RESID 20 (T): N 113.750 113.750 114.162 -0.412 RESID 20 (T): HA 4.281 4.281 3.806 0.475 RESID 20 (T): C 173.630 173.630 173.605 0.025 RESID 20 (T): CA 64.559 64.559 64.840 -0.281 RESID 20 (T): CB 69.925 69.925 68.966 0.959 RESID 20 (T): H 8.400 8.400 8.718 -0.318 RESID 21 (V): N 124.237 124.237 121.212 3.025 RESID 21 (V): HA 4.248 4.248 4.125 0.123 RESID 21 (V): C 175.464 175.464 174.474 0.990 RESID 21 (V): CA 62.273 62.273 61.317 0.956 RESID 21 (V): H 7.953 7.953 7.362 0.591 RESID 22 (S): HA 5.542 5.542 4.901 0.641 RESID 22 (S): C 173.145 173.145 173.399 -0.254 RESID 22 (S): CA 58.153 58.153 57.434 0.719 RESID 22 (S): CB 64.768 64.768 64.352 0.416 RESID 23 (K): N 124.177 124.177 124.371 -0.194 RESID 23 (K): HA 4.510 4.510 4.478 0.032 RESID 23 (K): C 173.847 173.847 174.199 -0.352 RESID 23 (K): CA 54.951 54.951 54.646 0.305 RESID 23 (K): CB 36.916 36.916 35.075 1.841 RESID 23 (K): H 9.372 9.372 8.047 1.325 RESID 24 (Q): N 128.777 128.777 125.138 3.639 RESID 24 (Q): HA 3.684 3.684 4.289 -0.605 RESID 24 (Q): C 173.229 173.229 174.126 -0.897 RESID 24 (Q): CA 56.128 56.128 54.188 1.940 RESID 24 (Q): CB 29.518 29.518 31.125 -1.607 RESID 24 (Q): H 8.742 8.742 8.266 0.476 RESID 25 (F): N 128.481 128.481 119.139 9.342 RESID 25 (F): HA 5.005 5.005 4.481 0.524 RESID 25 (F): C 174.268 174.268 173.280 0.988 RESID 25 (F): CA 56.358 56.358 54.708 1.650 RESID 25 (F): CB 40.833 40.833 40.151 0.682 RESID 25 (F): H 7.728 7.728 6.349 1.379 RESID 26 (F): N 114.641 114.641 118.285 -3.644 RESID 26 (F): HA 5.527 5.527 5.217 0.310 RESID 26 (F): C 175.679 175.679 175.293 0.386 RESID 26 (F): CA 56.151 56.151 55.770 0.381 RESID 26 (F): CB 42.737 42.737 42.408 0.329 RESID 26 (F): H 9.354 9.354 8.039 1.315 RESID 27 (A): N 123.352 123.352 123.511 -0.159 RESID 27 (A): HA 5.205 5.205 5.107 0.098 RESID 27 (A): C 174.966 174.966 175.675 -0.709 RESID 27 (A): CA 49.946 49.946 50.604 -0.658 RESID 27 (A): CB 21.890 21.890 21.850 0.040 RESID 27 (A): H 8.935 8.935 9.827 -0.892 RESID 28 (V): N 122.875 122.875 123.852 -0.977 RESID 28 (V): HA 4.667 4.667 4.419 0.248 RESID 28 (V): C 177.371 177.371 174.867 2.504 RESID 28 (V): CA 61.214 61.214 60.879 0.335 RESID 28 (V): CB 34.295 34.295 33.990 0.304 RESID 28 (V): H 8.933 8.933 9.015 -0.082 RESID 29 (G): N 118.628 118.628 114.785 3.843 RESID 29 (G): C 171.637 171.637 171.984 -0.347 RESID 29 (G): CA 45.056 45.056 43.841 1.215 RESID 29 (G): H 9.852 9.852 8.492 1.360 RESID 30 (T): N 119.749 119.749 119.885 -0.136 RESID 30 (T): HA 5.033 5.033 5.107 -0.074 RESID 30 (T): C 173.854 173.854 173.622 0.232 RESID 30 (T): CA 62.384 62.384 61.306 1.078 RESID 30 (T): CB 69.631 69.631 70.838 -1.207 RESID 30 (T): H 8.632 8.632 7.948 0.684 RESID 31 (Y): N 126.778 126.778 126.243 0.535 RESID 31 (Y): HA 5.019 5.019 4.817 0.202 RESID 31 (Y): C 179.438 179.438 178.117 1.321 RESID 31 (Y): CA 58.012 58.012 57.686 0.326 RESID 31 (Y): CB 40.870 40.870 39.341 1.529 RESID 31 (Y): H 9.411 9.411 8.998 0.413 RESID 32 (S): N 118.249 118.249 118.968 -0.719 RESID 32 (S): HA 4.112 4.112 4.222 -0.110 RESID 32 (S): C 174.175 174.175 175.164 -0.989 RESID 32 (S): CA 61.407 61.407 61.041 0.366 RESID 32 (S): CB 62.779 62.779 62.879 -0.100 RESID 32 (S): H 9.767 9.767 8.644 1.123 RESID 33 (D): N 119.614 119.614 120.431 -0.817 RESID 33 (D): HA 4.734 4.734 4.682 0.052 RESID 33 (D): C 177.097 177.097 176.967 0.130 RESID 33 (D): CA 52.676 52.676 54.246 -1.570 RESID 33 (D): CB 40.521 40.521 40.145 0.376 RESID 33 (D): H 7.702 7.702 7.908 -0.206 RESID 34 (G): N 108.749 108.749 107.522 1.227 RESID 34 (G): C 174.828 174.828 174.558 0.270 RESID 34 (G): CA 45.293 45.293 45.459 -0.166 RESID 34 (G): H 8.420 8.420 8.442 -0.022 RESID 35 (T): N 113.544 113.544 117.113 -3.569 RESID 35 (T): HA 4.297 4.297 4.352 -0.055 RESID 35 (T): C 173.074 173.074 174.038 -0.964 RESID 35 (T): CA 62.762 62.762 63.071 -0.309 RESID 35 (T): CB 71.079 71.079 69.523 1.556 RESID 35 (T): H 7.863 7.863 7.781 0.082 RESID 36 (K): N 118.248 118.248 125.107 -6.859 RESID 36 (K): HA 5.927 5.927 4.902 1.025 RESID 36 (K): C 176.847 176.847 175.680 1.167 RESID 36 (K): CA 54.531 54.531 55.037 -0.506 RESID 36 (K): CB 36.923 36.923 34.717 2.206 RESID 36 (K): H 8.374 8.374 8.532 -0.158 RESID 37 (A): N 121.621 121.621 126.624 -5.003 RESID 37 (A): HA 4.668 4.668 4.536 0.132 RESID 37 (A): C 175.556 175.556 174.625 0.931 RESID 37 (A): CA 51.377 51.377 51.908 -0.531 RESID 37 (A): CB 23.537 23.537 21.875 1.662 RESID 37 (A): H 8.892 8.892 8.435 0.457 RESID 38 (D): N 121.602 121.602 121.577 0.025 RESID 38 (D): HA 4.860 4.860 5.145 -0.285 RESID 38 (D): C 176.487 176.487 176.584 -0.097 RESID 38 (D): CA 55.234 55.234 53.415 1.819 RESID 38 (D): CB 40.775 40.775 41.854 -1.079 RESID 38 (D): H 8.983 8.983 8.465 0.518 RESID 39 (L): N 128.342 128.342 126.439 1.903 RESID 39 (L): HA 4.861 4.861 4.691 0.170 RESID 39 (L): C 177.565 177.565 177.681 -0.116 RESID 39 (L): CA 53.590 53.590 53.383 0.207 RESID 39 (L): CB 43.933 43.933 40.408 3.525 RESID 39 (L): H 9.218 9.218 8.383 0.835 RESID 40 (T): N 122.567 122.567 116.313 6.254 RESID 40 (T): HA 4.526 4.526 4.423 0.103 RESID 40 (T): C 174.562 174.562 176.255 -1.693 RESID 40 (T): CA 69.870 69.870 67.511 2.359 RESID 40 (T): CB 69.268 69.268 68.768 0.500 RESID 40 (T): H 8.983 8.983 9.055 -0.072 RESID 41 (S): N 109.895 109.895 112.361 -2.466 RESID 41 (S): HA 4.465 4.465 4.530 -0.065 RESID 41 (S): C 174.686 174.686 174.907 -0.221 RESID 41 (S): CA 59.960 59.960 60.069 -0.109 RESID 41 (S): CB 63.643 63.643 63.103 0.540 RESID 41 (S): H 8.749 8.749 8.556 0.193 RESID 42 (S): N 117.037 117.037 116.340 0.697 RESID 42 (S): HA 4.706 4.706 4.746 -0.040 RESID 42 (S): C 175.240 175.240 174.659 0.581 RESID 42 (S): CA 59.742 59.742 59.145 0.597 RESID 42 (S): CB 64.724 64.724 64.735 -0.011 RESID 42 (S): H 8.056 8.056 8.074 -0.018 RESID 43 (V): N 113.914 113.914 119.496 -5.582 RESID 43 (V): HA 4.312 4.312 5.068 -0.756 RESID 43 (V): C 174.501 174.501 174.947 -0.446 RESID 43 (V): CA 61.072 61.072 59.287 1.785 RESID 43 (V): CB 32.398 32.398 32.285 0.113 RESID 43 (V): H 7.498 7.498 8.159 -0.661 RESID 44 (T): N 116.194 116.194 122.319 -6.125 RESID 44 (T): HA 4.515 4.515 4.717 -0.202 RESID 44 (T): C 175.110 175.110 174.026 1.084 RESID 44 (T): CA 62.468 62.468 62.180 0.288 RESID 44 (T): CB 69.914 69.914 70.084 -0.170 RESID 44 (T): H 9.020 9.020 8.030 0.990 RESID 45 (W): N 133.716 133.716 129.244 4.472 RESID 45 (W): HA 5.384 5.384 4.861 0.523 RESID 45 (W): C 176.565 176.565 176.413 0.152 RESID 45 (W): CA 56.734 56.734 56.445 0.289 RESID 45 (W): CB 31.495 31.495 30.475 1.020 RESID 45 (W): H 9.667 9.667 8.902 0.765 RESID 46 (S): N 117.142 117.142 116.896 0.246 RESID 46 (S): HA 4.620 4.620 4.885 -0.265 RESID 46 (S): C 171.333 171.333 172.773 -1.440 RESID 46 (S): CA 58.013 58.013 57.150 0.863 RESID 46 (S): CB 65.605 65.605 66.382 -0.777 RESID 46 (S): H 10.001 10.001 8.412 1.589 RESID 47 (S): N 112.791 112.791 116.742 -3.951 RESID 47 (S): HA 5.530 5.530 5.193 0.337 RESID 47 (S): C 176.141 176.141 175.733 0.408 RESID 47 (S): CA 53.591 53.591 56.237 -2.646 RESID 47 (S): CB 66.167 66.167 65.830 0.337 RESID 47 (S): H 8.594 8.594 8.560 0.034 RESID 48 (S): N 122.562 122.562 119.727 2.835 RESID 48 (S): HA 4.289 4.289 4.371 -0.082 RESID 48 (S): C 174.767 174.767 175.907 -1.140 RESID 48 (S): CA 60.419 60.419 60.840 -0.421 RESID 48 (S): CB 62.630 62.630 63.635 -1.005 RESID 48 (S): H 9.685 9.685 8.448 1.237 RESID 49 (N): N 118.253 118.253 122.393 -4.140 RESID 49 (N): HA 4.733 4.733 4.700 0.033 RESID 49 (N): C 175.845 175.845 174.844 1.001 RESID 49 (N): CA 53.566 53.566 53.302 0.264 RESID 49 (N): CB 38.084 38.084 37.332 0.752 RESID 49 (N): H 8.006 8.006 7.947 0.059 RESID 50 (Q): HA 4.544 4.544 4.234 0.310 RESID 50 (Q): C 175.944 175.944 177.562 -1.618 RESID 50 (Q): CA 57.462 57.462 58.762 -1.300 RESID 50 (Q): CB 28.913 28.913 28.751 0.162 RESID 51 (S): N 113.229 113.229 113.791 -0.562 RESID 51 (S): HA 4.302 4.302 4.303 -0.001 RESID 51 (S): C 173.524 173.524 175.107 -1.583 RESID 51 (S): CA 59.973 59.973 60.963 -0.990 RESID 51 (S): CB 62.832 62.832 63.267 -0.435 RESID 51 (S): H 8.205 8.205 8.570 -0.365 RESID 52 (Q): N 116.510 116.510 118.082 -1.572 RESID 52 (Q): HA 4.558 4.558 4.485 0.073 RESID 52 (Q): C 176.697 176.697 173.873 2.824 RESID 52 (Q): CA 56.116 56.116 55.849 0.267 RESID 52 (Q): CB 29.584 29.584 30.022 -0.438 RESID 52 (Q): H 7.277 7.277 8.181 -0.904 RESID 53 (A): N 119.325 119.325 118.884 0.441 RESID 53 (A): HA 4.908 4.908 4.665 0.243 RESID 53 (A): C 174.225 174.225 175.066 -0.841 RESID 53 (A): CA 52.378 52.378 51.609 0.769 RESID 53 (A): CB 22.096 22.096 22.195 -0.099 RESID 53 (A): H 8.150 8.150 7.812 0.338 RESID 54 (K): N 120.764 120.764 120.551 0.213 RESID 54 (K): HA 4.909 4.909 4.887 0.022 RESID 54 (K): C 173.892 173.892 174.553 -0.661 RESID 54 (K): CA 53.762 53.762 54.534 -0.772 RESID 54 (K): CB 36.108 36.108 36.792 -0.684 RESID 54 (K): H 8.397 8.397 8.036 0.361 RESID 55 (V): N 118.409 118.409 124.235 -5.826 RESID 55 (V): HA 4.933 4.933 4.554 0.379 RESID 55 (V): C 172.770 172.770 174.723 -1.953 RESID 55 (V): CA 58.070 58.070 60.653 -2.583 RESID 55 (V): CB 34.874 34.874 32.927 1.947 RESID 55 (V): H 8.748 8.748 8.584 0.164 RESID 56 (S): N 119.976 119.976 124.689 -4.713 RESID 56 (S): HA 4.364 4.364 4.769 -0.405 RESID 56 (S): C 174.635 174.635 173.102 1.533 RESID 56 (S): CA 57.399 57.399 57.664 -0.265 RESID 56 (S): CB 63.633 63.633 65.022 -1.389 RESID 56 (S): H 7.851 7.851 8.319 -0.468 RESID 57 (N): N 124.627 124.627 122.042 2.585 RESID 57 (N): HA 5.257 5.257 4.835 0.422 RESID 57 (N): C 174.450 174.450 174.055 0.395 RESID 57 (N): CA 53.388 53.388 52.598 0.790 RESID 57 (N): CB 41.530 41.530 40.303 1.227 RESID 57 (N): H 9.190 9.190 8.349 0.841 RESID 58 (A): N 127.007 127.007 124.541 2.466 RESID 58 (A): HA 4.338 4.338 4.613 -0.275 RESID 58 (A): C 178.628 178.628 178.105 0.523 RESID 58 (A): CA 52.228 52.228 51.117 1.111 RESID 58 (A): CB 18.910 18.910 20.267 -1.357 RESID 58 (A): H 8.121 8.121 8.766 -0.645 RESID 59 (S): N 116.407 116.407 113.492 2.915 RESID 59 (S): HA 4.888 4.888 4.228 0.660 RESID 59 (S): C 176.729 176.729 175.267 1.462 RESID 59 (S): CA 62.500 62.500 61.335 1.165 RESID 59 (S): CB 63.113 63.113 62.949 0.164 RESID 59 (S): H 8.767 8.767 8.629 0.138 RESID 60 (E): N 117.093 117.093 118.600 -1.507 RESID 60 (E): HA 4.232 4.232 4.391 -0.160 RESID 60 (E): C 177.467 177.467 177.498 -0.031 RESID 60 (E): CA 58.716 58.716 57.721 0.995 RESID 60 (E): CB 29.611 29.611 29.744 -0.133 RESID 60 (E): H 9.190 9.190 8.600 0.590 RESID 61 (T): N 107.270 107.270 109.057 -1.787 RESID 61 (T): HA 4.820 4.820 4.365 0.455 RESID 61 (T): C 173.068 173.068 174.897 -1.829 RESID 61 (T): CA 59.191 59.191 60.812 -1.621 RESID 61 (T): CB 69.219 69.219 69.367 -0.148 RESID 61 (T): H 7.369 7.369 7.597 -0.228 RESID 62 (K): N 122.917 122.917 122.581 0.336 RESID 62 (K): HA 3.686 3.686 4.131 -0.445 RESID 62 (K): C 178.225 178.225 177.011 1.214 RESID 62 (K): CA 58.121 58.121 58.021 0.100 RESID 62 (K): CB 33.290 33.290 32.502 0.788 RESID 62 (K): H 6.924 6.924 7.626 -0.702 RESID 63 (G): N 111.784 111.784 109.502 2.282 RESID 63 (G): C 171.831 171.831 172.072 -0.241 RESID 63 (G): CA 44.355 44.355 44.568 -0.213 RESID 63 (G): H 7.966 7.966 8.588 -0.622 RESID 64 (L): N 120.854 120.854 120.063 0.791 RESID 64 (L): HA 4.060 4.060 4.325 -0.265 RESID 64 (L): C 176.666 176.666 174.342 2.324 RESID 64 (L): CA 55.563 55.563 53.693 1.871 RESID 64 (L): CB 43.073 43.073 44.735 -1.662 RESID 64 (L): H 7.785 7.785 7.490 0.295 RESID 65 (V): N 135.184 135.184 126.943 8.241 RESID 65 (V): HA 4.636 4.636 4.398 0.238 RESID 65 (V): C 174.956 174.956 174.757 0.199 RESID 65 (V): CA 61.323 61.323 60.840 0.484 RESID 65 (V): CB 32.996 32.996 35.828 -2.832 RESID 65 (V): H 8.973 8.973 7.961 1.012 RESID 66 (T): N 121.955 121.955 122.942 -0.987 RESID 66 (T): HA 4.774 4.774 4.532 0.242 RESID 66 (T): C 174.266 174.266 173.779 0.487 RESID 66 (T): CA 61.225 61.225 61.864 -0.638 RESID 66 (T): CB 71.190 71.190 69.822 1.368 RESID 66 (T): H 8.947 8.947 8.580 0.367 RESID 67 (G): N 114.304 114.304 114.488 -0.184 RESID 67 (G): C 172.326 172.326 174.294 -1.968 RESID 67 (G): CA 46.232 46.232 43.906 2.326 RESID 67 (G): H 9.201 9.201 8.338 0.863 RESID 68 (I): N 126.492 126.492 125.543 0.949 RESID 68 (I): HA 4.123 4.123 3.955 0.168 RESID 68 (I): C 175.021 175.021 175.978 -0.957 RESID 68 (I): CA 61.608 61.608 63.383 -1.775 RESID 68 (I): CB 39.154 39.154 38.411 0.743 RESID 68 (I): H 8.927 8.927 8.431 0.496 RESID 69 (A): N 122.378 122.378 118.599 3.779 RESID 69 (A): HA 4.395 4.395 4.441 -0.046 RESID 69 (A): C 174.111 174.111 175.401 -1.290 RESID 69 (A): CA 51.859 51.859 52.448 -0.589 RESID 69 (A): CB 22.057 22.057 19.554 2.503 RESID 69 (A): H 8.413 8.413 7.631 0.782 RESID 70 (S): N 110.668 110.668 117.053 -6.385 RESID 70 (S): HA 4.013 4.013 4.584 -0.571 RESID 70 (S): C 174.180 174.180 174.051 0.129 RESID 70 (S): CA 58.620 58.620 57.812 0.808 RESID 70 (S): CB 64.114 64.114 63.836 0.278 RESID 70 (S): H 8.109 8.109 7.792 0.317 RESID 71 (G): N 108.506 108.506 109.005 -0.499 RESID 71 (G): C 170.868 170.868 173.800 -2.932 RESID 71 (G): CA 44.343 44.343 45.740 -1.397 RESID 71 (G): H 8.055 8.055 8.825 -0.770 RESID 72 (N): N 116.234 116.234 118.375 -2.141 RESID 72 (N): HA 4.892 4.892 5.413 -0.521 RESID 72 (N): C 171.109 171.109 173.066 -1.957 RESID 72 (N): CA 51.409 51.409 51.108 0.301 RESID 72 (N): CB 39.972 39.972 41.000 -1.028 RESID 72 (N): H 8.238 8.238 8.055 0.183 RESID 73 (P): C 173.522 173.522 176.174 -2.652 RESID 73 (P): CA 63.322 63.322 62.113 1.209 RESID 73 (P): CB 32.053 32.053 33.327 -1.274 RESID 74 (T): N 115.192 115.192 116.948 -1.756 RESID 74 (T): HA 4.399 4.399 4.655 -0.256 RESID 74 (T): C 173.467 173.467 173.244 0.223 RESID 74 (T): CA 61.852 61.852 62.437 -0.585 RESID 74 (T): CB 70.609 70.609 71.100 -0.491 RESID 74 (T): H 8.775 8.775 8.094 0.681 RESID 75 (I): HA 4.883 4.883 4.875 0.008 RESID 75 (I): CA 61.787 61.787 59.950 1.837 RESID 75 (I): CB 36.867 36.867 39.343 -2.476 RESID 76 (I): N 126.694 126.694 127.464 -0.770 RESID 76 (I): HA 4.675 4.675 4.631 0.044 RESID 76 (I): C 173.870 173.870 174.440 -0.570 RESID 76 (I): CA 60.543 60.543 59.870 0.673 RESID 76 (I): CB 40.920 40.920 40.678 0.242 RESID 76 (I): H 8.982 8.982 8.128 0.854 RESID 77 (A): N 126.455 126.455 130.616 -4.161 RESID 77 (A): HA 4.499 4.499 4.949 -0.450 RESID 77 (A): C 175.857 175.857 176.037 -0.180 RESID 77 (A): CA 49.793 49.793 49.686 0.107 RESID 77 (A): CB 21.672 21.672 20.981 0.691 RESID 77 (A): H 8.431 8.431 8.654 -0.223 RESID 78 (T): N 116.767 116.767 121.406 -4.639 RESID 78 (T): HA 4.849 4.849 4.533 0.316 RESID 78 (T): C 173.211 173.211 172.663 0.548 RESID 78 (T): CA 61.343 61.343 62.235 -0.892 RESID 78 (T): CB 71.627 71.627 70.726 0.901 RESID 78 (T): H 8.135 8.135 8.120 0.015 RESID 79 (Y): N 127.950 127.950 129.105 -1.155 RESID 79 (Y): HA 4.629 4.629 4.727 -0.098 RESID 79 (Y): C 174.921 174.921 175.199 -0.278 RESID 79 (Y): CA 57.506 57.506 56.429 1.077 RESID 79 (Y): CB 40.572 40.572 39.516 1.056 RESID 79 (Y): H 9.136 9.136 8.928 0.208 RESID 80 (G): N 118.393 118.393 116.109 2.284 RESID 80 (G): C 174.902 174.902 174.837 0.065 RESID 80 (G): CA 46.869 46.869 46.078 0.791 RESID 80 (G): H 8.786 8.786 8.291 0.495 RESID 81 (S): N 113.872 113.872 119.480 -5.608 RESID 81 (S): HA 4.348 4.348 4.470 -0.122 RESID 81 (S): C 173.279 173.279 174.329 -1.050 RESID 81 (S): CA 58.658 58.658 58.324 0.334 RESID 81 (S): CB 63.490 63.490 63.772 -0.282 RESID 81 (S): H 7.878 7.878 8.456 -0.578 RESID 82 (V): N 124.320 124.320 123.311 1.009 RESID 82 (V): HA 4.249 4.249 4.356 -0.107 RESID 82 (V): C 173.455 173.455 173.864 -0.409 RESID 82 (V): CA 61.652 61.652 61.706 -0.054 RESID 82 (V): CB 33.466 33.466 34.884 -1.418 RESID 82 (V): H 7.845 7.845 7.471 0.374 RESID 83 (S): N 119.056 119.056 120.490 -1.434 RESID 83 (S): HA 5.507 5.507 5.188 0.319 RESID 83 (S): C 173.841 173.841 173.498 0.343 RESID 83 (S): CA 56.624 56.624 56.865 -0.241 RESID 83 (S): CB 66.733 66.733 66.844 -0.110 RESID 83 (S): H 8.549 8.549 8.381 0.168 RESID 84 (G): N 111.431 111.431 108.949 2.482 RESID 84 (G): C 171.253 171.253 172.180 -0.927 RESID 84 (G): CA 44.283 44.283 44.260 0.023 RESID 84 (G): H 8.957 8.957 8.806 0.151 RESID 85 (N): N 114.909 114.909 119.600 -4.691 RESID 85 (N): HA 5.899 5.899 5.264 0.635 RESID 85 (N): C 174.553 174.553 174.793 -0.240 RESID 85 (N): CA 52.794 52.794 52.350 0.444 RESID 85 (N): CB 43.146 43.146 41.771 1.375 RESID 85 (N): H 8.752 8.752 8.435 0.317 RESID 86 (T): N 114.501 114.501 114.443 0.058 RESID 86 (T): HA 4.677 4.677 4.703 -0.026 RESID 86 (T): C 170.890 170.890 173.304 -2.414 RESID 86 (T): CA 61.715 61.715 60.800 0.915 RESID 86 (T): CB 70.636 70.636 71.028 -0.392 RESID 86 (T): H 8.922 8.922 8.275 0.647 RESID 87 (I): N 125.857 125.857 122.739 3.118 RESID 87 (I): HA 4.542 4.542 4.107 0.435 RESID 87 (I): C 175.495 175.495 175.526 -0.031 RESID 87 (I): CA 61.243 61.243 60.749 0.494 RESID 87 (I): CB 39.423 39.423 38.454 0.969 RESID 87 (I): H 8.020 8.020 8.163 -0.143 RESID 88 (L): N 129.304 129.304 130.017 -0.713 RESID 88 (L): HA 4.683 4.683 4.800 -0.117 RESID 88 (L): C 174.979 174.979 175.423 -0.444 RESID 88 (L): CA 53.738 53.738 53.725 0.013 RESID 88 (L): CB 45.636 45.636 45.200 0.436 RESID 88 (L): H 8.797 8.797 8.151 0.646 RESID 89 (T): N 117.751 117.751 117.786 -0.035 RESID 89 (T): HA 4.749 4.749 4.512 0.237 RESID 89 (T): C 173.269 173.269 173.275 -0.006 RESID 89 (T): CA 62.794 62.794 61.575 1.219 RESID 89 (T): CB 70.202 70.202 70.871 -0.669 RESID 89 (T): H 7.882 7.882 8.283 -0.401 RESID 90 (V): N 127.485 127.485 126.627 0.858 RESID 90 (V): HA 4.837 4.837 4.036 0.801 RESID 90 (V): C 176.460 176.460 174.913 1.547 RESID 90 (V): CA 60.411 60.411 62.467 -2.056 RESID 90 (V): CB 31.659 31.659 30.635 1.024 RESID 90 (V): H 9.139 9.139 8.143 0.996 RESID 91 (N): N 126.674 126.674 127.143 -0.469 RESID 91 (N): HA 4.839 4.839 4.949 -0.110 RESID 91 (N): C 174.311 174.311 173.561 0.750 RESID 91 (N): CA 52.779 52.779 51.632 1.147 RESID 91 (N): CB 40.777 40.777 43.007 -2.230 RESID 91 (N): H 8.992 8.992 8.288 0.704 RESID 92 (K): N 122.622 122.622 120.384 2.238 RESID 92 (K): HA 4.418 4.418 4.545 -0.128 RESID 92 (K): C 176.757 176.757 177.612 -0.855 RESID 92 (K): CA 56.470 56.470 56.244 0.226 RESID 92 (K): CB 33.302 33.302 33.116 0.186 RESID 92 (K): H 8.556 8.556 8.411 0.145 RESID 93 (T): N 119.358 119.358 114.875 4.483 RESID 93 (T): HA 4.315 4.315 4.122 0.194 RESID 93 (T): C 174.018 174.018 174.440 -0.422 RESID 93 (T): CA 62.060 62.060 64.918 -2.858 RESID 93 (T): CB 69.715 69.715 69.157 0.558 RESID 93 (T): H 8.439 8.439 8.400 0.039 RESID 94 (D): N 124.142 124.142 120.681 3.461 RESID 94 (D): HA 4.665 4.665 4.710 -0.044 RESID 94 (D): C 175.464 175.464 176.323 -0.859 RESID 94 (D): CA 54.515 54.515 53.069 1.446 RESID 94 (D): CB 41.117 41.117 40.916 0.201 RESID 94 (D): H 8.583 8.583 7.757 0.826 N HA C CA CB H RESID 4 (T): -5.453 0.058 -0.126 -1.865 0.705 0.023 RESID 5 (L): -0.967 -0.570 -1.141 0.400 -0.958 0.074 RESID 6 (S): 0.540 0.165 -0.271 -0.057 0.617 0.031 RESID 7 (S): -0.365 -0.183 -0.557 0.011 -0.121 0.163 RESID 8 (I): -0.315 0.029 -0.390 0.328 2.188 0.364 RESID 9 (S): -2.283 0.030 0.480 0.150 -0.461 -0.413 RESID 10 (I): 1.785 0.901 -0.970 0.219 1.576 0.351 RESID 11 (S): -0.430 -0.191 -3.062 -0.864 1.178 0.184 RESID 12 (P): ----- 0.350 -0.551 -2.154 2.667 ----- RESID 13 (I): -1.780 0.165 0.170 0.222 -0.239 -0.118 RESID 14 (N): -1.862 0.317 0.463 -1.474 -0.568 -0.329 RESID 15 (T): 1.791 0.205 0.470 -0.547 -0.588 0.669 RESID 16 (N): -3.281 0.126 0.404 -0.460 -1.024 -0.180 RESID 17 (I): -3.664 0.405 0.151 -1.208 0.302 0.903 RESID 18 (N): -1.016 0.471 0.774 -0.139 -0.662 -0.216 RESID 19 (T): ----- ----- -0.189 -0.607 -0.611 ----- RESID 20 (T): -0.412 0.475 0.025 -0.281 0.959 -0.318 RESID 21 (V): 3.025 0.123 0.990 0.956 ----- 0.591 RESID 22 (S): ----- 0.641 -0.254 0.719 0.416 ----- RESID 23 (K): -0.194 0.032 -0.352 0.305 1.841 1.325 RESID 24 (Q): 3.639 -0.605 -0.897 1.940 -1.607 0.476 RESID 25 (F): 9.342 0.524 0.988 1.650 0.682 1.379 RESID 26 (F): -3.644 0.310 0.386 0.381 0.329 1.315 RESID 27 (A): -0.159 0.098 -0.709 -0.658 0.040 -0.892 RESID 28 (V): -0.977 0.248 2.504 0.335 0.304 -0.082 RESID 29 (G): 3.843 ----- -0.347 1.215 ----- 1.360 RESID 30 (T): -0.136 -0.074 0.232 1.078 -1.207 0.684 RESID 31 (Y): 0.535 0.202 1.321 0.326 1.529 0.413 RESID 32 (S): -0.719 -0.110 -0.989 0.366 -0.100 1.123 RESID 33 (D): -0.817 0.052 0.130 -1.570 0.376 -0.206 RESID 34 (G): 1.227 ----- 0.270 -0.166 ----- -0.022 RESID 35 (T): -3.569 -0.055 -0.964 -0.309 1.556 0.082 RESID 36 (K): -6.859 1.025 1.167 -0.506 2.206 -0.158 RESID 37 (A): -5.003 0.132 0.931 -0.531 1.662 0.457 RESID 38 (D): 0.025 -0.285 -0.097 1.819 -1.079 0.518 RESID 39 (L): 1.903 0.170 -0.116 0.207 3.525 0.835 RESID 40 (T): 6.254 0.103 -1.693 2.359 0.500 -0.072 RESID 41 (S): -2.466 -0.065 -0.221 -0.109 0.540 0.193 RESID 42 (S): 0.697 -0.040 0.581 0.597 -0.011 -0.018 RESID 43 (V): -5.582 -0.756 -0.446 1.785 0.113 -0.661 RESID 44 (T): -6.125 -0.202 1.084 0.288 -0.170 0.990 RESID 45 (W): 4.472 0.523 0.152 0.289 1.020 0.765 RESID 46 (S): 0.246 -0.265 -1.440 0.863 -0.777 1.589 RESID 47 (S): -3.951 0.337 0.408 -2.646 0.337 0.034 RESID 48 (S): 2.835 -0.082 -1.140 -0.421 -1.005 1.237 RESID 49 (N): -4.140 0.033 1.001 0.264 0.752 0.059 RESID 50 (Q): ----- 0.310 -1.618 -1.300 0.162 ----- RESID 51 (S): -0.562 -0.001 -1.583 -0.990 -0.435 -0.365 RESID 52 (Q): -1.572 0.073 2.824 0.267 -0.438 -0.904 RESID 53 (A): 0.441 0.243 -0.841 0.769 -0.099 0.338 RESID 54 (K): 0.213 0.022 -0.661 -0.772 -0.684 0.361 RESID 55 (V): -5.826 0.379 -1.953 -2.583 1.947 0.164 RESID 56 (S): -4.713 -0.405 1.533 -0.265 -1.389 -0.468 RESID 57 (N): 2.585 0.422 0.395 0.790 1.227 0.841 RESID 58 (A): 2.466 -0.275 0.523 1.111 -1.357 -0.645 RESID 59 (S): 2.915 0.660 1.462 1.165 0.164 0.138 RESID 60 (E): -1.507 -0.160 -0.031 0.995 -0.133 0.590 RESID 61 (T): -1.787 0.455 -1.829 -1.621 -0.148 -0.228 RESID 62 (K): 0.336 -0.445 1.214 0.100 0.788 -0.702 RESID 63 (G): 2.282 ----- -0.241 -0.213 ----- -0.622 RESID 64 (L): 0.791 -0.265 2.324 1.871 -1.662 0.295 RESID 65 (V): 8.241 0.238 0.199 0.484 -2.832 1.012 RESID 66 (T): -0.987 0.242 0.487 -0.638 1.368 0.367 RESID 67 (G): -0.184 ----- -1.968 2.326 ----- 0.863 RESID 68 (I): 0.949 0.168 -0.957 -1.775 0.743 0.496 RESID 69 (A): 3.779 -0.046 -1.290 -0.589 2.503 0.782 RESID 70 (S): -6.385 -0.571 0.129 0.808 0.278 0.317 RESID 71 (G): -0.499 ----- -2.932 -1.397 ----- -0.770 RESID 72 (N): -2.141 -0.521 -1.957 0.301 -1.028 0.183 RESID 73 (P): ----- ----- -2.652 1.209 -1.274 ----- RESID 74 (T): -1.756 -0.256 0.223 -0.585 -0.491 0.681 RESID 75 (I): ----- 0.008 ----- 1.837 -2.476 ----- RESID 76 (I): -0.770 0.044 -0.570 0.673 0.242 0.854 RESID 77 (A): -4.161 -0.450 -0.180 0.107 0.691 -0.223 RESID 78 (T): -4.639 0.316 0.548 -0.892 0.901 0.015 RESID 79 (Y): -1.155 -0.098 -0.278 1.077 1.056 0.208 RESID 80 (G): 2.284 ----- 0.065 0.791 ----- 0.495 RESID 81 (S): -5.608 -0.122 -1.050 0.334 -0.282 -0.578 RESID 82 (V): 1.009 -0.107 -0.409 -0.054 -1.418 0.374 RESID 83 (S): -1.434 0.319 0.343 -0.241 -0.110 0.168 RESID 84 (G): 2.482 ----- -0.927 0.023 ----- 0.151 RESID 85 (N): -4.691 0.635 -0.240 0.444 1.375 0.317 RESID 86 (T): 0.058 -0.026 -2.414 0.915 -0.392 0.647 RESID 87 (I): 3.118 0.435 -0.031 0.494 0.969 -0.143 RESID 88 (L): -0.713 -0.117 -0.444 0.013 0.436 0.646 RESID 89 (T): -0.035 0.237 -0.006 1.219 -0.669 -0.401 RESID 90 (V): 0.858 0.801 1.547 -2.056 1.024 0.996 RESID 91 (N): -0.469 -0.110 0.750 1.147 -2.230 0.704 RESID 92 (K): 2.238 -0.128 -0.855 0.226 0.186 0.145 RESID 93 (T): 4.483 0.194 -0.422 -2.858 0.558 0.039 RESID 94 (D): 3.461 -0.044 -0.859 1.446 0.201 0.826 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 86 Average Difference: 0.359 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 97 Average Difference: -0.026 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 91 Average Difference: 0.182 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 92 Average Difference: -0.076 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 84 Average Difference: -0.167 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 86 Average Difference: -0.263 +/- 0.562 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 120.284 3.526 RESID 3 (A): HA 4.209 4.209 4.099 0.110 RESID 3 (A): C 177.476 177.476 176.736 0.740 RESID 3 (A): CA 52.450 52.450 52.796 -0.346 RESID 3 (A): CB 19.517 19.517 18.949 0.568 RESID 3 (A): H 8.387 8.387 7.773 0.614 RESID 4 (T): N 113.060 113.060 116.345 -3.285 RESID 4 (T): HA 4.621 4.621 4.737 -0.116 RESID 4 (T): C 174.426 174.426 174.598 -0.172 RESID 4 (T): CA 60.020 60.020 61.718 -1.698 RESID 4 (T): CB 71.041 71.041 71.079 -0.037 RESID 4 (T): H 8.593 8.593 8.452 0.141 RESID 5 (L): N 125.889 125.889 126.917 -1.028 RESID 5 (L): HA 3.436 3.436 3.958 -0.522 RESID 5 (L): C 175.432 175.432 177.052 -1.620 RESID 5 (L): CA 56.191 56.191 55.941 0.249 RESID 5 (L): CB 41.259 41.259 41.940 -0.681 RESID 5 (L): H 8.888 8.888 8.806 0.082 RESID 6 (S): N 123.564 123.564 121.389 2.175 RESID 6 (S): HA 4.574 4.574 4.382 0.192 RESID 6 (S): C 174.217 174.217 174.175 0.042 RESID 6 (S): CA 59.688 59.688 60.175 -0.487 RESID 6 (S): CB 64.300 64.300 64.138 0.162 RESID 6 (S): H 9.155 9.155 9.101 0.054 RESID 7 (S): N 112.212 112.212 112.825 -0.613 RESID 7 (S): HA 4.499 4.499 4.647 -0.148 RESID 7 (S): C 171.592 171.592 171.993 -0.401 RESID 7 (S): CA 57.676 57.676 57.811 -0.135 RESID 7 (S): CB 64.795 64.795 64.489 0.306 RESID 7 (S): H 7.913 7.913 7.625 0.288 RESID 8 (I): N 120.132 120.132 121.328 -1.196 RESID 8 (I): HA 4.661 4.661 4.271 0.390 RESID 8 (I): C 174.094 174.094 175.688 -1.594 RESID 8 (I): CA 60.317 60.317 60.630 -0.313 RESID 8 (I): CB 42.926 42.926 39.671 3.255 RESID 8 (I): H 8.628 8.628 8.378 0.250 RESID 9 (S): N 120.939 120.939 122.769 -1.830 RESID 9 (S): HA 4.907 4.907 4.824 0.083 RESID 9 (S): C 173.176 173.176 172.860 0.316 RESID 9 (S): CA 56.291 56.291 56.678 -0.387 RESID 9 (S): CB 65.325 65.325 65.871 -0.547 RESID 9 (S): H 8.761 8.761 8.979 -0.218 RESID 10 (I): N 126.047 126.047 122.773 3.274 RESID 10 (I): HA 5.477 5.477 4.581 0.896 RESID 10 (I): C 175.259 175.259 176.133 -0.874 RESID 10 (I): CA 59.092 59.092 58.724 0.368 RESID 10 (I): CB 39.842 39.842 38.705 1.137 RESID 10 (I): H 8.852 8.852 8.467 0.385 RESID 11 (S): N 122.938 122.938 122.702 0.236 RESID 11 (S): HA 4.704 4.704 4.936 -0.232 RESID 11 (S): C 170.288 170.288 173.408 -3.120 RESID 11 (S): CA 55.401 55.401 56.370 -0.969 RESID 11 (S): CB 65.248 65.248 64.224 1.024 RESID 11 (S): H 9.108 9.108 9.203 -0.095 RESID 12 (P): HA 4.697 4.697 4.344 0.353 RESID 12 (P): C 175.467 175.467 175.869 -0.402 RESID 12 (P): CA 61.456 61.456 64.406 -2.950 RESID 12 (P): CB 34.906 34.906 32.121 2.785 RESID 13 (I): N 118.003 118.003 120.124 -2.121 RESID 13 (I): HA 4.351 4.351 4.176 0.175 RESID 13 (I): C 176.535 176.535 175.794 0.741 RESID 13 (I): CA 61.092 61.092 60.629 0.463 RESID 13 (I): CB 39.233 39.233 38.682 0.551 RESID 13 (I): H 8.233 8.233 8.377 -0.144 RESID 14 (N): N 122.727 122.727 123.091 -0.364 RESID 14 (N): HA 4.776 4.776 4.441 0.335 RESID 14 (N): C 175.286 175.286 174.711 0.575 RESID 14 (N): CA 53.586 53.586 54.878 -1.292 RESID 14 (N): CB 37.496 37.496 38.247 -0.751 RESID 14 (N): H 8.501 8.501 8.705 -0.204 RESID 15 (T): N 114.899 114.899 115.199 -0.300 RESID 15 (T): HA 4.587 4.587 4.498 0.089 RESID 15 (T): C 173.339 173.339 172.872 0.467 RESID 15 (T): CA 61.059 61.059 61.229 -0.170 RESID 15 (T): CB 69.683 69.683 69.007 0.676 RESID 15 (T): H 8.878 8.878 8.354 0.524 RESID 16 (N): N 119.994 119.994 124.580 -4.586 RESID 16 (N): HA 5.814 5.814 5.525 0.289 RESID 16 (N): C 173.995 173.995 173.680 0.315 RESID 16 (N): CA 52.386 52.386 52.458 -0.072 RESID 16 (N): CB 41.379 41.379 42.655 -1.276 RESID 16 (N): H 8.293 8.293 8.428 -0.135 RESID 17 (I): N 118.356 118.356 120.952 -2.596 RESID 17 (I): HA 4.723 4.723 4.402 0.321 RESID 17 (I): C 173.556 173.556 174.281 -0.725 RESID 17 (I): CA 59.491 59.491 58.794 0.697 RESID 17 (I): CB 42.437 42.437 40.014 2.424 RESID 17 (I): H 8.962 8.962 8.368 0.594 RESID 18 (N): N 122.798 122.798 124.397 -1.599 RESID 18 (N): HA 5.539 5.539 4.834 0.705 RESID 18 (N): C 176.607 176.607 176.971 -0.364 RESID 18 (N): CA 51.292 51.292 53.955 -2.663 RESID 18 (N): CB 39.343 39.343 39.832 -0.489 RESID 18 (N): H 8.404 8.404 8.819 -0.415 RESID 19 (T): C 175.737 175.737 174.699 1.038 RESID 19 (T): CA 62.695 62.695 64.897 -2.202 RESID 19 (T): CB 68.758 68.758 69.052 -0.294 RESID 20 (T): N 113.750 113.750 114.348 -0.598 RESID 20 (T): HA 4.281 4.281 4.525 -0.244 RESID 20 (T): C 173.630 173.630 172.957 0.673 RESID 20 (T): CA 64.559 64.559 61.780 2.779 RESID 20 (T): CB 69.925 69.925 68.949 0.976 RESID 20 (T): H 8.400 8.400 7.858 0.542 RESID 21 (V): N 124.237 124.237 121.740 2.497 RESID 21 (V): HA 4.248 4.248 4.423 -0.175 RESID 21 (V): C 175.464 175.464 175.270 0.194 RESID 21 (V): CA 62.273 62.273 60.049 2.224 RESID 21 (V): H 7.953 7.953 7.528 0.425 RESID 22 (S): HA 5.542 5.542 4.740 0.802 RESID 22 (S): C 173.145 173.145 173.364 -0.219 RESID 22 (S): CA 58.153 58.153 58.212 -0.059 RESID 22 (S): CB 64.768 64.768 64.017 0.750 RESID 23 (K): N 124.177 124.177 123.426 0.751 RESID 23 (K): HA 4.510 4.510 4.458 0.052 RESID 23 (K): C 173.847 173.847 173.904 -0.057 RESID 23 (K): CA 54.951 54.951 55.385 -0.434 RESID 23 (K): CB 36.916 36.916 35.463 1.453 RESID 23 (K): H 9.372 9.372 8.304 1.068 RESID 24 (Q): N 128.777 128.777 125.682 3.095 RESID 24 (Q): HA 3.684 3.684 4.240 -0.556 RESID 24 (Q): C 173.229 173.229 173.928 -0.699 RESID 24 (Q): CA 56.128 56.128 53.963 2.165 RESID 24 (Q): CB 29.518 29.518 31.181 -1.663 RESID 24 (Q): H 8.742 8.742 8.298 0.444 RESID 25 (F): N 128.481 128.481 118.585 9.896 RESID 25 (F): HA 5.005 5.005 4.673 0.332 RESID 25 (F): C 174.268 174.268 173.295 0.973 RESID 25 (F): CA 56.358 56.358 54.528 1.830 RESID 25 (F): CB 40.833 40.833 40.638 0.195 RESID 25 (F): H 7.728 7.728 6.260 1.468 RESID 26 (F): N 114.641 114.641 118.050 -3.409 RESID 26 (F): HA 5.527 5.527 5.171 0.356 RESID 26 (F): C 175.679 175.679 175.044 0.635 RESID 26 (F): CA 56.151 56.151 56.059 0.093 RESID 26 (F): CB 42.737 42.737 43.037 -0.300 RESID 26 (F): H 9.354 9.354 8.016 1.338 RESID 27 (A): N 123.352 123.352 124.267 -0.915 RESID 27 (A): HA 5.205 5.205 5.070 0.135 RESID 27 (A): C 174.966 174.966 175.496 -0.530 RESID 27 (A): CA 49.946 49.946 50.663 -0.717 RESID 27 (A): CB 21.890 21.890 21.387 0.503 RESID 27 (A): H 8.935 8.935 9.601 -0.666 RESID 28 (V): N 122.875 122.875 124.273 -1.398 RESID 28 (V): HA 4.667 4.667 4.604 0.063 RESID 28 (V): C 177.371 177.371 175.154 2.217 RESID 28 (V): CA 61.214 61.214 60.790 0.424 RESID 28 (V): CB 34.295 34.295 34.409 -0.114 RESID 28 (V): H 8.933 8.933 8.806 0.127 RESID 29 (G): N 118.628 118.628 114.305 4.323 RESID 29 (G): C 171.637 171.637 172.253 -0.616 RESID 29 (G): CA 45.056 45.056 43.431 1.625 RESID 29 (G): H 9.852 9.852 8.317 1.535 RESID 30 (T): N 119.749 119.749 120.784 -1.035 RESID 30 (T): HA 5.033 5.033 5.183 -0.150 RESID 30 (T): C 173.854 173.854 173.789 0.065 RESID 30 (T): CA 62.384 62.384 61.490 0.894 RESID 30 (T): CB 69.631 69.631 70.920 -1.289 RESID 30 (T): H 8.632 8.632 8.015 0.617 RESID 31 (Y): N 126.778 126.778 126.858 -0.080 RESID 31 (Y): HA 5.019 5.019 4.691 0.328 RESID 31 (Y): C 179.438 179.438 177.868 1.570 RESID 31 (Y): CA 58.012 58.012 58.153 -0.141 RESID 31 (Y): CB 40.870 40.870 39.177 1.693 RESID 31 (Y): H 9.411 9.411 9.382 0.029 RESID 32 (S): N 118.249 118.249 119.301 -1.052 RESID 32 (S): HA 4.112 4.112 4.186 -0.074 RESID 32 (S): C 174.175 174.175 175.103 -0.928 RESID 32 (S): CA 61.407 61.407 61.040 0.367 RESID 32 (S): CB 62.779 62.779 62.817 -0.038 RESID 32 (S): H 9.767 9.767 8.888 0.879 RESID 33 (D): N 119.614 119.614 120.444 -0.830 RESID 33 (D): HA 4.734 4.734 4.695 0.039 RESID 33 (D): C 177.097 177.097 176.974 0.123 RESID 33 (D): CA 52.676 52.676 54.137 -1.461 RESID 33 (D): CB 40.521 40.521 40.042 0.479 RESID 33 (D): H 7.702 7.702 7.903 -0.201 RESID 34 (G): N 108.749 108.749 107.552 1.197 RESID 34 (G): C 174.828 174.828 174.750 0.078 RESID 34 (G): CA 45.293 45.293 45.513 -0.220 RESID 34 (G): H 8.420 8.420 8.533 -0.113 RESID 35 (T): N 113.544 113.544 117.014 -3.470 RESID 35 (T): HA 4.297 4.297 4.429 -0.132 RESID 35 (T): C 173.074 173.074 173.616 -0.542 RESID 35 (T): CA 62.762 62.762 63.091 -0.329 RESID 35 (T): CB 71.079 71.079 70.116 0.963 RESID 35 (T): H 7.863 7.863 7.764 0.099 RESID 36 (K): N 118.248 118.248 123.017 -4.769 RESID 36 (K): HA 5.927 5.927 5.364 0.563 RESID 36 (K): C 176.847 176.847 175.397 1.450 RESID 36 (K): CA 54.531 54.531 55.071 -0.540 RESID 36 (K): CB 36.923 36.923 36.207 0.716 RESID 36 (K): H 8.374 8.374 8.519 -0.145 RESID 37 (A): N 121.621 121.621 125.071 -3.450 RESID 37 (A): HA 4.668 4.668 4.597 0.071 RESID 37 (A): C 175.556 175.556 174.588 0.968 RESID 37 (A): CA 51.377 51.377 51.810 -0.433 RESID 37 (A): CB 23.537 23.537 21.771 1.766 RESID 37 (A): H 8.892 8.892 8.449 0.443 RESID 38 (D): N 121.602 121.602 120.822 0.780 RESID 38 (D): HA 4.860 4.860 4.876 -0.016 RESID 38 (D): C 176.487 176.487 176.586 -0.099 RESID 38 (D): CA 55.234 55.234 54.274 0.960 RESID 38 (D): CB 40.775 40.775 41.367 -0.592 RESID 38 (D): H 8.983 8.983 8.521 0.462 RESID 39 (L): N 128.342 128.342 127.326 1.016 RESID 39 (L): HA 4.861 4.861 4.811 0.050 RESID 39 (L): C 177.565 177.565 177.583 -0.018 RESID 39 (L): CA 53.590 53.590 54.137 -0.547 RESID 39 (L): CB 43.933 43.933 41.672 2.261 RESID 39 (L): H 9.218 9.218 8.320 0.898 RESID 40 (T): N 122.567 122.567 116.877 5.690 RESID 40 (T): HA 4.526 4.526 4.495 0.031 RESID 40 (T): C 174.562 174.562 176.472 -1.910 RESID 40 (T): CA 69.870 69.870 67.321 2.549 RESID 40 (T): CB 69.268 69.268 68.583 0.685 RESID 40 (T): H 8.983 8.983 8.079 0.904 RESID 41 (S): N 109.895 109.895 113.245 -3.350 RESID 41 (S): HA 4.465 4.465 4.603 -0.138 RESID 41 (S): C 174.686 174.686 174.910 -0.224 RESID 41 (S): CA 59.960 59.960 60.050 -0.090 RESID 41 (S): CB 63.643 63.643 62.925 0.718 RESID 41 (S): H 8.749 8.749 8.558 0.191 RESID 42 (S): N 117.037 117.037 117.199 -0.162 RESID 42 (S): HA 4.706 4.706 4.777 -0.071 RESID 42 (S): C 175.240 175.240 174.948 0.292 RESID 42 (S): CA 59.742 59.742 59.167 0.575 RESID 42 (S): CB 64.724 64.724 65.252 -0.528 RESID 42 (S): H 8.056 8.056 8.028 0.028 RESID 43 (V): N 113.914 113.914 119.738 -5.824 RESID 43 (V): HA 4.312 4.312 4.798 -0.486 RESID 43 (V): C 174.501 174.501 174.781 -0.280 RESID 43 (V): CA 61.072 61.072 60.696 0.376 RESID 43 (V): CB 32.398 32.398 33.062 -0.664 RESID 43 (V): H 7.498 7.498 8.216 -0.718 RESID 44 (T): N 116.194 116.194 120.311 -4.117 RESID 44 (T): HA 4.515 4.515 4.735 -0.220 RESID 44 (T): C 175.110 175.110 173.958 1.152 RESID 44 (T): CA 62.468 62.468 62.121 0.347 RESID 44 (T): CB 69.914 69.914 70.427 -0.513 RESID 44 (T): H 9.020 9.020 8.493 0.527 RESID 45 (W): N 133.716 133.716 128.770 4.946 RESID 45 (W): HA 5.384 5.384 4.883 0.501 RESID 45 (W): C 176.565 176.565 176.372 0.193 RESID 45 (W): CA 56.734 56.734 56.293 0.441 RESID 45 (W): CB 31.495 31.495 30.983 0.512 RESID 45 (W): H 9.667 9.667 8.867 0.800 RESID 46 (S): N 117.142 117.142 118.344 -1.202 RESID 46 (S): HA 4.620 4.620 4.753 -0.133 RESID 46 (S): C 171.333 171.333 172.534 -1.201 RESID 46 (S): CA 58.013 58.013 57.407 0.606 RESID 46 (S): CB 65.605 65.605 66.371 -0.766 RESID 46 (S): H 10.001 10.001 8.389 1.612 RESID 47 (S): N 112.791 112.791 115.204 -2.413 RESID 47 (S): HA 5.530 5.530 5.291 0.239 RESID 47 (S): C 176.141 176.141 175.763 0.378 RESID 47 (S): CA 53.591 53.591 56.520 -2.929 RESID 47 (S): CB 66.167 66.167 65.294 0.873 RESID 47 (S): H 8.594 8.594 8.327 0.267 RESID 48 (S): N 122.562 122.562 120.323 2.239 RESID 48 (S): HA 4.289 4.289 4.340 -0.051 RESID 48 (S): C 174.767 174.767 175.620 -0.853 RESID 48 (S): CA 60.419 60.419 60.157 0.262 RESID 48 (S): CB 62.630 62.630 63.523 -0.892 RESID 48 (S): H 9.685 9.685 8.458 1.227 RESID 49 (N): N 118.253 118.253 121.381 -3.128 RESID 49 (N): HA 4.733 4.733 4.762 -0.029 RESID 49 (N): C 175.845 175.845 174.808 1.037 RESID 49 (N): CA 53.566 53.566 52.823 0.743 RESID 49 (N): CB 38.084 38.084 37.389 0.695 RESID 49 (N): H 8.006 8.006 7.647 0.359 RESID 50 (Q): HA 4.544 4.544 4.531 0.013 RESID 50 (Q): C 175.944 175.944 176.955 -1.011 RESID 50 (Q): CA 57.462 57.462 57.666 -0.204 RESID 50 (Q): CB 28.913 28.913 29.937 -1.024 RESID 51 (S): N 113.229 113.229 114.964 -1.735 RESID 51 (S): HA 4.302 4.302 4.238 0.064 RESID 51 (S): C 173.524 173.524 176.216 -2.692 RESID 51 (S): CA 59.973 59.973 60.968 -0.995 RESID 51 (S): CB 62.832 62.832 62.935 -0.103 RESID 51 (S): H 8.205 8.205 8.534 -0.329 RESID 52 (Q): N 116.510 116.510 118.718 -2.208 RESID 52 (Q): HA 4.558 4.558 4.476 0.082 RESID 52 (Q): C 176.697 176.697 173.994 2.703 RESID 52 (Q): CA 56.116 56.116 55.580 0.536 RESID 52 (Q): CB 29.584 29.584 29.584 0.000 RESID 52 (Q): H 7.277 7.277 8.267 -0.990 RESID 53 (A): N 119.325 119.325 119.566 -0.241 RESID 53 (A): HA 4.908 4.908 4.643 0.265 RESID 53 (A): C 174.225 174.225 175.120 -0.895 RESID 53 (A): CA 52.378 52.378 51.572 0.806 RESID 53 (A): CB 22.096 22.096 22.298 -0.202 RESID 53 (A): H 8.150 8.150 6.996 1.154 RESID 54 (K): N 120.764 120.764 120.624 0.140 RESID 54 (K): HA 4.909 4.909 4.793 0.116 RESID 54 (K): C 173.892 173.892 174.505 -0.613 RESID 54 (K): CA 53.762 53.762 55.232 -1.470 RESID 54 (K): CB 36.108 36.108 36.483 -0.375 RESID 54 (K): H 8.397 8.397 8.004 0.393 RESID 55 (V): N 118.409 118.409 124.282 -5.873 RESID 55 (V): HA 4.933 4.933 4.401 0.532 RESID 55 (V): C 172.770 172.770 174.983 -2.213 RESID 55 (V): CA 58.070 58.070 61.148 -3.078 RESID 55 (V): CB 34.874 34.874 32.615 2.259 RESID 55 (V): H 8.748 8.748 8.537 0.211 RESID 56 (S): N 119.976 119.976 124.414 -4.438 RESID 56 (S): HA 4.364 4.364 4.698 -0.334 RESID 56 (S): C 174.635 174.635 173.020 1.615 RESID 56 (S): CA 57.399 57.399 57.901 -0.502 RESID 56 (S): CB 63.633 63.633 63.449 0.184 RESID 56 (S): H 7.851 7.851 8.529 -0.678 RESID 57 (N): N 124.627 124.627 123.959 0.668 RESID 57 (N): HA 5.257 5.257 4.988 0.269 RESID 57 (N): C 174.450 174.450 174.219 0.231 RESID 57 (N): CA 53.388 53.388 52.218 1.170 RESID 57 (N): CB 41.530 41.530 40.042 1.488 RESID 57 (N): H 9.190 9.190 8.330 0.860 RESID 58 (A): N 127.007 127.007 125.307 1.700 RESID 58 (A): HA 4.338 4.338 4.537 -0.199 RESID 58 (A): C 178.628 178.628 177.524 1.104 RESID 58 (A): CA 52.228 52.228 51.476 0.752 RESID 58 (A): CB 18.910 18.910 19.949 -1.039 RESID 58 (A): H 8.121 8.121 8.718 -0.597 RESID 59 (S): N 116.407 116.407 113.888 2.519 RESID 59 (S): HA 4.888 4.888 4.261 0.626 RESID 59 (S): C 176.729 176.729 176.742 -0.013 RESID 59 (S): CA 62.500 62.500 61.309 1.192 RESID 59 (S): CB 63.113 63.113 63.195 -0.082 RESID 59 (S): H 8.767 8.767 8.568 0.199 RESID 60 (E): N 117.093 117.093 119.629 -2.536 RESID 60 (E): HA 4.232 4.232 4.377 -0.145 RESID 60 (E): C 177.467 177.467 177.356 0.111 RESID 60 (E): CA 58.716 58.716 58.117 0.599 RESID 60 (E): CB 29.611 29.611 29.733 -0.122 RESID 60 (E): H 9.190 9.190 8.684 0.506 RESID 61 (T): N 107.270 107.270 107.621 -0.351 RESID 61 (T): HA 4.820 4.820 4.392 0.428 RESID 61 (T): C 173.068 173.068 174.157 -1.089 RESID 61 (T): CA 59.191 59.191 60.357 -1.166 RESID 61 (T): CB 69.219 69.219 68.936 0.283 RESID 61 (T): H 7.369 7.369 7.264 0.105 RESID 62 (K): N 122.917 122.917 123.323 -0.406 RESID 62 (K): HA 3.686 3.686 4.147 -0.461 RESID 62 (K): C 178.225 178.225 177.211 1.014 RESID 62 (K): CA 58.121 58.121 57.956 0.165 RESID 62 (K): CB 33.290 33.290 32.334 0.956 RESID 62 (K): H 6.924 6.924 7.176 -0.252 RESID 63 (G): N 111.784 111.784 109.667 2.117 RESID 63 (G): C 171.831 171.831 172.355 -0.524 RESID 63 (G): CA 44.355 44.355 44.371 -0.016 RESID 63 (G): H 7.966 7.966 8.549 -0.583 RESID 64 (L): N 120.854 120.854 120.587 0.267 RESID 64 (L): HA 4.060 4.060 4.380 -0.320 RESID 64 (L): C 176.666 176.666 174.095 2.571 RESID 64 (L): CA 55.563 55.563 53.355 2.208 RESID 64 (L): CB 43.073 43.073 43.256 -0.183 RESID 64 (L): H 7.785 7.785 7.490 0.295 RESID 65 (V): N 135.184 135.184 125.878 9.306 RESID 65 (V): HA 4.636 4.636 4.337 0.299 RESID 65 (V): C 174.956 174.956 174.455 0.501 RESID 65 (V): CA 61.323 61.323 61.264 0.059 RESID 65 (V): CB 32.996 32.996 36.105 -3.109 RESID 65 (V): H 8.973 8.973 7.821 1.152 RESID 66 (T): N 121.955 121.955 122.402 -0.447 RESID 66 (T): HA 4.774 4.774 4.570 0.204 RESID 66 (T): C 174.266 174.266 173.441 0.825 RESID 66 (T): CA 61.225 61.225 61.962 -0.737 RESID 66 (T): CB 71.190 71.190 70.185 1.005 RESID 66 (T): H 8.947 8.947 8.189 0.758 RESID 67 (G): N 114.304 114.304 114.221 0.083 RESID 67 (G): C 172.326 172.326 174.272 -1.946 RESID 67 (G): CA 46.232 46.232 43.905 2.327 RESID 67 (G): H 9.201 9.201 8.404 0.797 RESID 68 (I): N 126.492 126.492 126.206 0.286 RESID 68 (I): HA 4.123 4.123 3.868 0.255 RESID 68 (I): C 175.021 175.021 175.905 -0.884 RESID 68 (I): CA 61.608 61.608 63.596 -1.988 RESID 68 (I): CB 39.154 39.154 38.477 0.677 RESID 68 (I): H 8.927 8.927 8.676 0.251 RESID 69 (A): N 122.378 122.378 118.149 4.229 RESID 69 (A): HA 4.395 4.395 4.547 -0.152 RESID 69 (A): C 174.111 174.111 175.526 -1.415 RESID 69 (A): CA 51.859 51.859 52.102 -0.243 RESID 69 (A): CB 22.057 22.057 20.141 1.916 RESID 69 (A): H 8.413 8.413 7.486 0.927 RESID 70 (S): N 110.668 110.668 116.441 -5.773 RESID 70 (S): HA 4.013 4.013 4.514 -0.501 RESID 70 (S): C 174.180 174.180 173.599 0.581 RESID 70 (S): CA 58.620 58.620 57.889 0.731 RESID 70 (S): CB 64.114 64.114 64.171 -0.057 RESID 70 (S): H 8.109 8.109 7.890 0.219 RESID 71 (G): N 108.506 108.506 108.085 0.421 RESID 71 (G): C 170.868 170.868 173.557 -2.689 RESID 71 (G): CA 44.343 44.343 45.687 -1.344 RESID 71 (G): H 8.055 8.055 8.858 -0.803 RESID 72 (N): N 116.234 116.234 118.715 -2.481 RESID 72 (N): HA 4.892 4.892 5.376 -0.484 RESID 72 (N): C 171.109 171.109 172.614 -1.505 RESID 72 (N): CA 51.409 51.409 51.122 0.287 RESID 72 (N): CB 39.972 39.972 40.823 -0.851 RESID 72 (N): H 8.238 8.238 8.078 0.160 RESID 73 (P): C 173.522 173.522 175.516 -1.994 RESID 73 (P): CA 63.322 63.322 62.812 0.510 RESID 73 (P): CB 32.053 32.053 32.621 -0.568 RESID 74 (T): N 115.192 115.192 117.647 -2.455 RESID 74 (T): HA 4.399 4.399 4.654 -0.255 RESID 74 (T): C 173.467 173.467 173.477 -0.010 RESID 74 (T): CA 61.852 61.852 62.003 -0.151 RESID 74 (T): CB 70.609 70.609 70.248 0.361 RESID 74 (T): H 8.775 8.775 8.193 0.582 RESID 75 (I): HA 4.883 4.883 4.970 -0.087 RESID 75 (I): CA 61.787 61.787 58.812 2.975 RESID 75 (I): CB 36.867 36.867 38.058 -1.191 RESID 76 (I): N 126.694 126.694 127.555 -0.861 RESID 76 (I): HA 4.675 4.675 4.515 0.160 RESID 76 (I): C 173.870 173.870 174.003 -0.133 RESID 76 (I): CA 60.543 60.543 59.892 0.651 RESID 76 (I): CB 40.920 40.920 41.107 -0.187 RESID 76 (I): H 8.982 8.982 8.147 0.835 RESID 77 (A): N 126.455 126.455 129.779 -3.324 RESID 77 (A): HA 4.499 4.499 4.934 -0.435 RESID 77 (A): C 175.857 175.857 176.207 -0.350 RESID 77 (A): CA 49.793 49.793 49.712 0.080 RESID 77 (A): CB 21.672 21.672 21.021 0.651 RESID 77 (A): H 8.431 8.431 8.825 -0.394 RESID 78 (T): N 116.767 116.767 119.755 -2.988 RESID 78 (T): HA 4.849 4.849 4.562 0.287 RESID 78 (T): C 173.211 173.211 172.514 0.697 RESID 78 (T): CA 61.343 61.343 62.032 -0.689 RESID 78 (T): CB 71.627 71.627 71.389 0.238 RESID 78 (T): H 8.135 8.135 8.340 -0.205 RESID 79 (Y): N 127.950 127.950 128.650 -0.700 RESID 79 (Y): HA 4.629 4.629 4.783 -0.154 RESID 79 (Y): C 174.921 174.921 175.087 -0.166 RESID 79 (Y): CA 57.506 57.506 56.589 0.917 RESID 79 (Y): CB 40.572 40.572 40.578 -0.007 RESID 79 (Y): H 9.136 9.136 8.951 0.185 RESID 80 (G): N 118.393 118.393 116.184 2.209 RESID 80 (G): C 174.902 174.902 174.252 0.650 RESID 80 (G): CA 46.869 46.869 46.538 0.331 RESID 80 (G): H 8.786 8.786 8.143 0.643 RESID 81 (S): N 113.872 113.872 118.806 -4.934 RESID 81 (S): HA 4.348 4.348 4.544 -0.196 RESID 81 (S): C 173.279 173.279 173.741 -0.462 RESID 81 (S): CA 58.658 58.658 59.131 -0.473 RESID 81 (S): CB 63.490 63.490 64.055 -0.565 RESID 81 (S): H 7.878 7.878 8.237 -0.359 RESID 82 (V): N 124.320 124.320 123.602 0.718 RESID 82 (V): HA 4.249 4.249 4.368 -0.119 RESID 82 (V): C 173.455 173.455 173.890 -0.435 RESID 82 (V): CA 61.652 61.652 61.742 -0.090 RESID 82 (V): CB 33.466 33.466 34.547 -1.081 RESID 82 (V): H 7.845 7.845 8.116 -0.271 RESID 83 (S): N 119.056 119.056 121.044 -1.988 RESID 83 (S): HA 5.507 5.507 4.895 0.612 RESID 83 (S): C 173.841 173.841 173.462 0.379 RESID 83 (S): CA 56.624 56.624 56.821 -0.197 RESID 83 (S): CB 66.733 66.733 66.619 0.114 RESID 83 (S): H 8.549 8.549 8.398 0.151 RESID 84 (G): N 111.431 111.431 109.064 2.367 RESID 84 (G): C 171.253 171.253 172.258 -1.005 RESID 84 (G): CA 44.283 44.283 44.207 0.076 RESID 84 (G): H 8.957 8.957 8.811 0.146 RESID 85 (N): N 114.909 114.909 120.144 -5.235 RESID 85 (N): HA 5.899 5.899 5.198 0.701 RESID 85 (N): C 174.553 174.553 174.889 -0.336 RESID 85 (N): CA 52.794 52.794 52.196 0.598 RESID 85 (N): CB 43.146 43.146 41.886 1.260 RESID 85 (N): H 8.752 8.752 8.424 0.328 RESID 86 (T): N 114.501 114.501 113.860 0.641 RESID 86 (T): HA 4.677 4.677 4.600 0.077 RESID 86 (T): C 170.890 170.890 173.705 -2.815 RESID 86 (T): CA 61.715 61.715 60.917 0.798 RESID 86 (T): CB 70.636 70.636 70.685 -0.049 RESID 86 (T): H 8.922 8.922 8.123 0.799 RESID 87 (I): N 125.857 125.857 121.085 4.772 RESID 87 (I): HA 4.542 4.542 4.300 0.242 RESID 87 (I): C 175.495 175.495 174.894 0.601 RESID 87 (I): CA 61.243 61.243 59.492 1.751 RESID 87 (I): CB 39.423 39.423 37.545 1.878 RESID 87 (I): H 8.020 8.020 8.259 -0.239 RESID 88 (L): N 129.304 129.304 130.419 -1.115 RESID 88 (L): HA 4.683 4.683 4.813 -0.130 RESID 88 (L): C 174.979 174.979 175.190 -0.211 RESID 88 (L): CA 53.738 53.738 53.700 0.038 RESID 88 (L): CB 45.636 45.636 44.796 0.840 RESID 88 (L): H 8.797 8.797 8.171 0.626 RESID 89 (T): N 117.751 117.751 122.712 -4.961 RESID 89 (T): HA 4.749 4.749 4.561 0.188 RESID 89 (T): C 173.269 173.269 173.049 0.220 RESID 89 (T): CA 62.794 62.794 61.530 1.264 RESID 89 (T): CB 70.202 70.202 71.265 -1.063 RESID 89 (T): H 7.882 7.882 8.883 -1.001 RESID 90 (V): N 127.485 127.485 124.542 2.943 RESID 90 (V): HA 4.837 4.837 4.127 0.710 RESID 90 (V): C 176.460 176.460 174.666 1.794 RESID 90 (V): CA 60.411 60.411 61.758 -1.347 RESID 90 (V): CB 31.659 31.659 31.863 -0.204 RESID 90 (V): H 9.139 9.139 8.036 1.103 RESID 91 (N): N 126.674 126.674 125.763 0.911 RESID 91 (N): HA 4.839 4.839 4.803 0.036 RESID 91 (N): C 174.311 174.311 173.744 0.567 RESID 91 (N): CA 52.779 52.779 52.221 0.558 RESID 91 (N): CB 40.777 40.777 41.093 -0.316 RESID 91 (N): H 8.992 8.992 8.626 0.366 RESID 92 (K): N 122.622 122.622 125.980 -3.358 RESID 92 (K): HA 4.418 4.418 4.572 -0.154 RESID 92 (K): C 176.757 176.757 177.201 -0.444 RESID 92 (K): CA 56.470 56.470 55.804 0.666 RESID 92 (K): CB 33.302 33.302 33.147 0.155 RESID 92 (K): H 8.556 8.556 8.403 0.153 RESID 93 (T): N 119.358 119.358 118.209 1.149 RESID 93 (T): HA 4.315 4.315 4.077 0.238 RESID 93 (T): C 174.018 174.018 175.050 -1.032 RESID 93 (T): CA 62.060 62.060 65.798 -3.738 RESID 93 (T): CB 69.715 69.715 69.299 0.416 RESID 93 (T): H 8.439 8.439 8.586 -0.147 RESID 94 (D): N 124.142 124.142 121.151 2.991 RESID 94 (D): HA 4.665 4.665 4.874 -0.209 RESID 94 (D): C 175.464 175.464 176.538 -1.074 RESID 94 (D): CA 54.515 54.515 53.509 1.006 RESID 94 (D): CB 41.117 41.117 39.576 1.541 RESID 94 (D): H 8.583 8.583 8.475 0.108 N HA C CA CB H RESID 4 (T): -3.285 -0.116 -0.172 -1.698 -0.037 0.141 RESID 5 (L): -1.028 -0.522 -1.620 0.249 -0.681 0.082 RESID 6 (S): 2.175 0.192 0.042 -0.487 0.162 0.054 RESID 7 (S): -0.613 -0.148 -0.401 -0.135 0.306 0.288 RESID 8 (I): -1.196 0.390 -1.594 -0.313 3.255 0.250 RESID 9 (S): -1.830 0.083 0.316 -0.387 -0.547 -0.218 RESID 10 (I): 3.274 0.896 -0.874 0.368 1.137 0.385 RESID 11 (S): 0.236 -0.232 -3.120 -0.969 1.024 -0.095 RESID 12 (P): ----- 0.353 -0.402 -2.950 2.785 ----- RESID 13 (I): -2.121 0.175 0.741 0.463 0.551 -0.144 RESID 14 (N): -0.364 0.335 0.575 -1.292 -0.751 -0.204 RESID 15 (T): -0.300 0.089 0.467 -0.170 0.676 0.524 RESID 16 (N): -4.586 0.289 0.315 -0.072 -1.276 -0.135 RESID 17 (I): -2.596 0.321 -0.725 0.697 2.424 0.594 RESID 18 (N): -1.599 0.705 -0.364 -2.663 -0.489 -0.415 RESID 19 (T): ----- ----- 1.038 -2.202 -0.294 ----- RESID 20 (T): -0.598 -0.244 0.673 2.779 0.976 0.542 RESID 21 (V): 2.497 -0.175 0.194 2.224 ----- 0.425 RESID 22 (S): ----- 0.802 -0.219 -0.059 0.750 ----- RESID 23 (K): 0.751 0.052 -0.057 -0.434 1.453 1.068 RESID 24 (Q): 3.095 -0.556 -0.699 2.165 -1.663 0.444 RESID 25 (F): 9.896 0.332 0.973 1.830 0.195 1.468 RESID 26 (F): -3.409 0.356 0.635 0.093 -0.300 1.338 RESID 27 (A): -0.915 0.135 -0.530 -0.717 0.503 -0.666 RESID 28 (V): -1.398 0.063 2.217 0.424 -0.114 0.127 RESID 29 (G): 4.323 ----- -0.616 1.625 ----- 1.535 RESID 30 (T): -1.035 -0.150 0.065 0.894 -1.289 0.617 RESID 31 (Y): -0.080 0.328 1.570 -0.141 1.693 0.029 RESID 32 (S): -1.052 -0.074 -0.928 0.367 -0.038 0.879 RESID 33 (D): -0.830 0.039 0.123 -1.461 0.479 -0.201 RESID 34 (G): 1.197 ----- 0.078 -0.220 ----- -0.113 RESID 35 (T): -3.470 -0.132 -0.542 -0.329 0.963 0.099 RESID 36 (K): -4.769 0.563 1.450 -0.540 0.716 -0.145 RESID 37 (A): -3.450 0.071 0.968 -0.433 1.766 0.443 RESID 38 (D): 0.780 -0.016 -0.099 0.960 -0.592 0.462 RESID 39 (L): 1.016 0.050 -0.018 -0.547 2.261 0.898 RESID 40 (T): 5.690 0.031 -1.910 2.549 0.685 0.904 RESID 41 (S): -3.350 -0.138 -0.224 -0.090 0.718 0.191 RESID 42 (S): -0.162 -0.071 0.292 0.575 -0.528 0.028 RESID 43 (V): -5.824 -0.486 -0.280 0.376 -0.664 -0.718 RESID 44 (T): -4.117 -0.220 1.152 0.347 -0.513 0.527 RESID 45 (W): 4.946 0.501 0.193 0.441 0.512 0.800 RESID 46 (S): -1.202 -0.133 -1.201 0.606 -0.766 1.612 RESID 47 (S): -2.413 0.239 0.378 -2.929 0.873 0.267 RESID 48 (S): 2.239 -0.051 -0.853 0.262 -0.892 1.227 RESID 49 (N): -3.128 -0.029 1.037 0.743 0.695 0.359 RESID 50 (Q): ----- 0.013 -1.011 -0.204 -1.024 ----- RESID 51 (S): -1.735 0.064 -2.692 -0.995 -0.103 -0.329 RESID 52 (Q): -2.208 0.082 2.703 0.536 0.000 -0.990 RESID 53 (A): -0.241 0.265 -0.895 0.806 -0.202 1.154 RESID 54 (K): 0.140 0.116 -0.613 -1.470 -0.375 0.393 RESID 55 (V): -5.873 0.532 -2.213 -3.078 2.259 0.211 RESID 56 (S): -4.438 -0.334 1.615 -0.502 0.184 -0.678 RESID 57 (N): 0.668 0.269 0.231 1.170 1.488 0.860 RESID 58 (A): 1.700 -0.199 1.104 0.752 -1.039 -0.597 RESID 59 (S): 2.519 0.626 -0.013 1.192 -0.082 0.199 RESID 60 (E): -2.536 -0.145 0.111 0.599 -0.122 0.506 RESID 61 (T): -0.351 0.428 -1.089 -1.166 0.283 0.105 RESID 62 (K): -0.406 -0.461 1.014 0.165 0.956 -0.252 RESID 63 (G): 2.117 ----- -0.524 -0.016 ----- -0.583 RESID 64 (L): 0.267 -0.320 2.571 2.208 -0.183 0.295 RESID 65 (V): 9.306 0.299 0.501 0.059 -3.109 1.152 RESID 66 (T): -0.447 0.204 0.825 -0.737 1.005 0.758 RESID 67 (G): 0.083 ----- -1.946 2.327 ----- 0.797 RESID 68 (I): 0.286 0.255 -0.884 -1.988 0.677 0.251 RESID 69 (A): 4.229 -0.152 -1.415 -0.243 1.916 0.927 RESID 70 (S): -5.773 -0.501 0.581 0.731 -0.057 0.219 RESID 71 (G): 0.421 ----- -2.689 -1.344 ----- -0.803 RESID 72 (N): -2.481 -0.484 -1.505 0.287 -0.851 0.160 RESID 73 (P): ----- ----- -1.994 0.510 -0.568 ----- RESID 74 (T): -2.455 -0.255 -0.010 -0.151 0.361 0.582 RESID 75 (I): ----- -0.087 ----- 2.975 -1.191 ----- RESID 76 (I): -0.861 0.160 -0.133 0.651 -0.187 0.835 RESID 77 (A): -3.324 -0.435 -0.350 0.080 0.651 -0.394 RESID 78 (T): -2.988 0.287 0.697 -0.689 0.238 -0.205 RESID 79 (Y): -0.700 -0.154 -0.166 0.917 -0.007 0.185 RESID 80 (G): 2.209 ----- 0.650 0.331 ----- 0.643 RESID 81 (S): -4.934 -0.196 -0.462 -0.473 -0.565 -0.359 RESID 82 (V): 0.718 -0.119 -0.435 -0.090 -1.081 -0.271 RESID 83 (S): -1.988 0.612 0.379 -0.197 0.114 0.151 RESID 84 (G): 2.367 ----- -1.005 0.076 ----- 0.146 RESID 85 (N): -5.235 0.701 -0.336 0.598 1.260 0.328 RESID 86 (T): 0.641 0.077 -2.815 0.798 -0.049 0.799 RESID 87 (I): 4.772 0.242 0.601 1.751 1.878 -0.239 RESID 88 (L): -1.115 -0.130 -0.211 0.038 0.840 0.626 RESID 89 (T): -4.961 0.188 0.220 1.264 -1.063 -1.001 RESID 90 (V): 2.943 0.710 1.794 -1.347 -0.204 1.103 RESID 91 (N): 0.911 0.036 0.567 0.558 -0.316 0.366 RESID 92 (K): -3.358 -0.154 -0.444 0.666 0.155 0.153 RESID 93 (T): 1.149 0.238 -1.032 -3.738 0.416 -0.147 RESID 94 (D): 2.991 -0.209 -1.074 1.006 1.541 0.108 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 86 Average Difference: 0.384 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 97 Average Difference: -0.017 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 91 Average Difference: 0.143 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 92 Average Difference: -0.044 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 84 Average Difference: -0.244 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 86 Average Difference: -0.271 +/- 0.570 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 119.886 3.924 RESID 3 (A): HA 4.209 4.209 4.378 -0.169 RESID 3 (A): C 177.476 177.476 177.636 -0.160 RESID 3 (A): CA 52.450 52.450 51.857 0.593 RESID 3 (A): CB 19.517 19.517 19.780 -0.263 RESID 3 (A): H 8.387 8.387 7.949 0.438 RESID 4 (T): N 113.060 113.060 112.961 0.099 RESID 4 (T): HA 4.621 4.621 4.653 -0.032 RESID 4 (T): C 174.426 174.426 173.646 0.780 RESID 4 (T): CA 60.020 60.020 59.809 0.211 RESID 4 (T): CB 71.041 71.041 71.765 -0.724 RESID 4 (T): H 8.593 8.593 8.280 0.313 RESID 5 (L): N 125.889 125.889 123.278 2.611 RESID 5 (L): HA 3.436 3.436 3.896 -0.460 RESID 5 (L): C 175.432 175.432 176.600 -1.168 RESID 5 (L): CA 56.191 56.191 55.787 0.404 RESID 5 (L): CB 41.259 41.259 41.494 -0.235 RESID 5 (L): H 8.888 8.888 8.508 0.380 RESID 6 (S): N 123.564 123.564 123.390 0.174 RESID 6 (S): HA 4.574 4.574 4.383 0.191 RESID 6 (S): C 174.217 174.217 174.541 -0.324 RESID 6 (S): CA 59.688 59.688 60.214 -0.526 RESID 6 (S): CB 64.300 64.300 63.893 0.407 RESID 6 (S): H 9.155 9.155 8.775 0.380 RESID 7 (S): N 112.212 112.212 114.540 -2.328 RESID 7 (S): HA 4.499 4.499 4.677 -0.178 RESID 7 (S): C 171.592 171.592 172.590 -0.998 RESID 7 (S): CA 57.676 57.676 57.559 0.117 RESID 7 (S): CB 64.795 64.795 65.442 -0.647 RESID 7 (S): H 7.913 7.913 7.564 0.349 RESID 8 (I): N 120.132 120.132 120.990 -0.858 RESID 8 (I): HA 4.661 4.661 4.209 0.452 RESID 8 (I): C 174.094 174.094 175.623 -1.529 RESID 8 (I): CA 60.317 60.317 60.637 -0.320 RESID 8 (I): CB 42.926 42.926 39.889 3.037 RESID 8 (I): H 8.628 8.628 8.367 0.261 RESID 9 (S): N 120.939 120.939 122.487 -1.548 RESID 9 (S): HA 4.907 4.907 4.866 0.041 RESID 9 (S): C 173.176 173.176 172.986 0.190 RESID 9 (S): CA 56.291 56.291 57.115 -0.825 RESID 9 (S): CB 65.325 65.325 65.646 -0.321 RESID 9 (S): H 8.761 8.761 8.830 -0.069 RESID 10 (I): N 126.047 126.047 122.731 3.316 RESID 10 (I): HA 5.477 5.477 4.510 0.967 RESID 10 (I): C 175.259 175.259 175.768 -0.509 RESID 10 (I): CA 59.092 59.092 60.487 -1.395 RESID 10 (I): CB 39.842 39.842 40.731 -0.889 RESID 10 (I): H 8.852 8.852 8.508 0.344 RESID 11 (S): N 122.938 122.938 123.793 -0.855 RESID 11 (S): HA 4.704 4.704 5.049 -0.345 RESID 11 (S): C 170.288 170.288 173.502 -3.214 RESID 11 (S): CA 55.401 55.401 56.406 -1.005 RESID 11 (S): CB 65.248 65.248 64.795 0.453 RESID 11 (S): H 9.108 9.108 9.068 0.040 RESID 12 (P): HA 4.697 4.697 4.344 0.353 RESID 12 (P): C 175.467 175.467 176.287 -0.820 RESID 12 (P): CA 61.456 61.456 64.052 -2.596 RESID 12 (P): CB 34.906 34.906 32.018 2.888 RESID 13 (I): N 118.003 118.003 117.618 0.385 RESID 13 (I): HA 4.351 4.351 4.211 0.140 RESID 13 (I): C 176.535 176.535 176.956 -0.421 RESID 13 (I): CA 61.092 61.092 60.371 0.721 RESID 13 (I): CB 39.233 39.233 39.330 -0.097 RESID 13 (I): H 8.233 8.233 8.295 -0.062 RESID 14 (N): N 122.727 122.727 121.023 1.704 RESID 14 (N): HA 4.776 4.776 4.605 0.171 RESID 14 (N): C 175.286 175.286 175.042 0.244 RESID 14 (N): CA 53.586 53.586 53.806 -0.221 RESID 14 (N): CB 37.496 37.496 38.106 -0.610 RESID 14 (N): H 8.501 8.501 8.572 -0.071 RESID 15 (T): N 114.899 114.899 111.189 3.710 RESID 15 (T): HA 4.587 4.587 4.272 0.315 RESID 15 (T): C 173.339 173.339 173.563 -0.224 RESID 15 (T): CA 61.059 61.059 62.304 -1.245 RESID 15 (T): CB 69.683 69.683 68.097 1.587 RESID 15 (T): H 8.878 8.878 8.316 0.562 RESID 16 (N): N 119.994 119.994 123.796 -3.802 RESID 16 (N): HA 5.814 5.814 5.361 0.453 RESID 16 (N): C 173.995 173.995 173.841 0.154 RESID 16 (N): CA 52.386 52.386 52.836 -0.450 RESID 16 (N): CB 41.379 41.379 42.924 -1.545 RESID 16 (N): H 8.293 8.293 7.864 0.429 RESID 17 (I): N 118.356 118.356 121.239 -2.883 RESID 17 (I): HA 4.723 4.723 4.441 0.282 RESID 17 (I): C 173.556 173.556 173.945 -0.389 RESID 17 (I): CA 59.491 59.491 58.554 0.937 RESID 17 (I): CB 42.437 42.437 41.318 1.119 RESID 17 (I): H 8.962 8.962 8.279 0.683 RESID 18 (N): N 122.798 122.798 123.617 -0.819 RESID 18 (N): HA 5.539 5.539 4.968 0.571 RESID 18 (N): C 176.607 176.607 175.241 1.366 RESID 18 (N): CA 51.292 51.292 52.091 -0.799 RESID 18 (N): CB 39.343 39.343 40.633 -1.290 RESID 18 (N): H 8.404 8.404 8.453 -0.049 RESID 19 (T): C 175.737 175.737 174.987 0.750 RESID 19 (T): CA 62.695 62.695 63.774 -1.079 RESID 19 (T): CB 68.758 68.758 68.102 0.656 RESID 20 (T): N 113.750 113.750 115.734 -1.984 RESID 20 (T): HA 4.281 4.281 3.973 0.308 RESID 20 (T): C 173.630 173.630 173.233 0.397 RESID 20 (T): CA 64.559 64.559 63.394 1.165 RESID 20 (T): CB 69.925 69.925 67.661 2.264 RESID 20 (T): H 8.400 8.400 8.572 -0.172 RESID 21 (V): N 124.237 124.237 121.004 3.233 RESID 21 (V): HA 4.248 4.248 4.296 -0.048 RESID 21 (V): C 175.464 175.464 175.374 0.090 RESID 21 (V): CA 62.273 62.273 61.319 0.953 RESID 21 (V): H 7.953 7.953 7.684 0.269 RESID 22 (S): HA 5.542 5.542 4.701 0.841 RESID 22 (S): C 173.145 173.145 173.536 -0.391 RESID 22 (S): CA 58.153 58.153 58.744 -0.591 RESID 22 (S): CB 64.768 64.768 63.995 0.773 RESID 23 (K): N 124.177 124.177 126.146 -1.969 RESID 23 (K): HA 4.510 4.510 4.438 0.072 RESID 23 (K): C 173.847 173.847 173.822 0.025 RESID 23 (K): CA 54.951 54.951 55.241 -0.290 RESID 23 (K): CB 36.916 36.916 35.462 1.454 RESID 23 (K): H 9.372 9.372 8.182 1.190 RESID 24 (Q): N 128.777 128.777 125.588 3.189 RESID 24 (Q): HA 3.684 3.684 4.368 -0.684 RESID 24 (Q): C 173.229 173.229 174.019 -0.790 RESID 24 (Q): CA 56.128 56.128 53.825 2.303 RESID 24 (Q): CB 29.518 29.518 31.312 -1.794 RESID 24 (Q): H 8.742 8.742 8.268 0.474 RESID 25 (F): N 128.481 128.481 118.808 9.673 RESID 25 (F): HA 5.005 5.005 4.572 0.433 RESID 25 (F): C 174.268 174.268 173.607 0.661 RESID 25 (F): CA 56.358 56.358 54.429 1.929 RESID 25 (F): CB 40.833 40.833 40.679 0.154 RESID 25 (F): H 7.728 7.728 6.475 1.253 RESID 26 (F): N 114.641 114.641 118.636 -3.995 RESID 26 (F): HA 5.527 5.527 5.095 0.432 RESID 26 (F): C 175.679 175.679 175.195 0.484 RESID 26 (F): CA 56.151 56.151 55.778 0.374 RESID 26 (F): CB 42.737 42.737 41.992 0.745 RESID 26 (F): H 9.354 9.354 7.879 1.475 RESID 27 (A): N 123.352 123.352 125.544 -2.192 RESID 27 (A): HA 5.205 5.205 5.268 -0.063 RESID 27 (A): C 174.966 174.966 175.667 -0.701 RESID 27 (A): CA 49.946 49.946 50.452 -0.506 RESID 27 (A): CB 21.890 21.890 21.135 0.755 RESID 27 (A): H 8.935 8.935 9.492 -0.557 RESID 28 (V): N 122.875 122.875 125.492 -2.617 RESID 28 (V): HA 4.667 4.667 4.944 -0.277 RESID 28 (V): C 177.371 177.371 175.151 2.220 RESID 28 (V): CA 61.214 61.214 60.586 0.628 RESID 28 (V): CB 34.295 34.295 34.989 -0.694 RESID 28 (V): H 8.933 8.933 8.493 0.440 RESID 29 (G): N 118.628 118.628 114.012 4.616 RESID 29 (G): C 171.637 171.637 172.691 -1.054 RESID 29 (G): CA 45.056 45.056 43.484 1.572 RESID 29 (G): H 9.852 9.852 8.902 0.950 RESID 30 (T): N 119.749 119.749 120.946 -1.197 RESID 30 (T): HA 5.033 5.033 5.179 -0.146 RESID 30 (T): C 173.854 173.854 173.756 0.098 RESID 30 (T): CA 62.384 62.384 62.060 0.324 RESID 30 (T): CB 69.631 69.631 70.395 -0.764 RESID 30 (T): H 8.632 8.632 7.879 0.753 RESID 31 (Y): N 126.778 126.778 127.348 -0.570 RESID 31 (Y): HA 5.019 5.019 4.829 0.190 RESID 31 (Y): C 179.438 179.438 178.207 1.231 RESID 31 (Y): CA 58.012 58.012 58.146 -0.134 RESID 31 (Y): CB 40.870 40.870 39.487 1.383 RESID 31 (Y): H 9.411 9.411 9.270 0.141 RESID 32 (S): N 118.249 118.249 118.998 -0.749 RESID 32 (S): HA 4.112 4.112 4.205 -0.093 RESID 32 (S): C 174.175 174.175 175.104 -0.929 RESID 32 (S): CA 61.407 61.407 60.660 0.747 RESID 32 (S): CB 62.779 62.779 62.890 -0.111 RESID 32 (S): H 9.767 9.767 8.553 1.214 RESID 33 (D): N 119.614 119.614 120.294 -0.680 RESID 33 (D): HA 4.734 4.734 4.677 0.057 RESID 33 (D): C 177.097 177.097 177.234 -0.137 RESID 33 (D): CA 52.676 52.676 54.371 -1.696 RESID 33 (D): CB 40.521 40.521 40.152 0.369 RESID 33 (D): H 7.702 7.702 7.903 -0.201 RESID 34 (G): N 108.749 108.749 107.179 1.570 RESID 34 (G): C 174.828 174.828 174.628 0.200 RESID 34 (G): CA 45.293 45.293 45.502 -0.209 RESID 34 (G): H 8.420 8.420 8.491 -0.071 RESID 35 (T): N 113.544 113.544 117.004 -3.460 RESID 35 (T): HA 4.297 4.297 4.439 -0.142 RESID 35 (T): C 173.074 173.074 173.528 -0.454 RESID 35 (T): CA 62.762 62.762 62.406 0.356 RESID 35 (T): CB 71.079 71.079 70.106 0.973 RESID 35 (T): H 7.863 7.863 7.752 0.111 RESID 36 (K): N 118.248 118.248 122.962 -4.714 RESID 36 (K): HA 5.927 5.927 5.407 0.520 RESID 36 (K): C 176.847 176.847 175.378 1.469 RESID 36 (K): CA 54.531 54.531 55.005 -0.474 RESID 36 (K): CB 36.923 36.923 36.041 0.882 RESID 36 (K): H 8.374 8.374 8.466 -0.092 RESID 37 (A): N 121.621 121.621 124.262 -2.641 RESID 37 (A): HA 4.668 4.668 4.591 0.077 RESID 37 (A): C 175.556 175.556 174.663 0.893 RESID 37 (A): CA 51.377 51.377 51.583 -0.206 RESID 37 (A): CB 23.537 23.537 21.981 1.556 RESID 37 (A): H 8.892 8.892 8.437 0.455 RESID 38 (D): N 121.602 121.602 120.366 1.236 RESID 38 (D): HA 4.860 4.860 4.970 -0.110 RESID 38 (D): C 176.487 176.487 175.984 0.503 RESID 38 (D): CA 55.234 55.234 53.554 1.680 RESID 38 (D): CB 40.775 40.775 41.014 -0.239 RESID 38 (D): H 8.983 8.983 8.474 0.509 RESID 39 (L): N 128.342 128.342 124.306 4.036 RESID 39 (L): HA 4.861 4.861 4.727 0.134 RESID 39 (L): C 177.565 177.565 177.196 0.369 RESID 39 (L): CA 53.590 53.590 53.847 -0.257 RESID 39 (L): CB 43.933 43.933 41.671 2.262 RESID 39 (L): H 9.218 9.218 9.052 0.166 RESID 40 (T): N 122.567 122.567 116.728 5.839 RESID 40 (T): HA 4.526 4.526 4.462 0.064 RESID 40 (T): C 174.562 174.562 176.385 -1.823 RESID 40 (T): CA 69.870 69.870 68.288 1.582 RESID 40 (T): CB 69.268 69.268 68.679 0.589 RESID 40 (T): H 8.983 8.983 8.404 0.579 RESID 41 (S): N 109.895 109.895 112.982 -3.087 RESID 41 (S): HA 4.465 4.465 4.579 -0.114 RESID 41 (S): C 174.686 174.686 174.940 -0.254 RESID 41 (S): CA 59.960 59.960 59.706 0.254 RESID 41 (S): CB 63.643 63.643 63.275 0.368 RESID 41 (S): H 8.749 8.749 8.624 0.125 RESID 42 (S): N 117.037 117.037 118.041 -1.004 RESID 42 (S): HA 4.706 4.706 4.766 -0.060 RESID 42 (S): C 175.240 175.240 174.862 0.378 RESID 42 (S): CA 59.742 59.742 58.461 1.281 RESID 42 (S): CB 64.724 64.724 64.342 0.382 RESID 42 (S): H 8.056 8.056 7.897 0.159 RESID 43 (V): N 113.914 113.914 118.577 -4.663 RESID 43 (V): HA 4.312 4.312 4.890 -0.578 RESID 43 (V): C 174.501 174.501 175.408 -0.907 RESID 43 (V): CA 61.072 61.072 60.611 0.461 RESID 43 (V): CB 32.398 32.398 32.883 -0.485 RESID 43 (V): H 7.498 7.498 8.167 -0.669 RESID 44 (T): N 116.194 116.194 119.885 -3.691 RESID 44 (T): HA 4.515 4.515 4.776 -0.261 RESID 44 (T): C 175.110 175.110 174.171 0.939 RESID 44 (T): CA 62.468 62.468 62.093 0.375 RESID 44 (T): CB 69.914 69.914 70.014 -0.100 RESID 44 (T): H 9.020 9.020 7.977 1.043 RESID 45 (W): N 133.716 133.716 129.396 4.320 RESID 45 (W): HA 5.384 5.384 5.046 0.338 RESID 45 (W): C 176.565 176.565 176.465 0.100 RESID 45 (W): CA 56.734 56.734 56.394 0.340 RESID 45 (W): CB 31.495 31.495 30.423 1.072 RESID 45 (W): H 9.667 9.667 8.766 0.901 RESID 46 (S): N 117.142 117.142 118.511 -1.369 RESID 46 (S): HA 4.620 4.620 4.749 -0.129 RESID 46 (S): C 171.333 171.333 172.707 -1.374 RESID 46 (S): CA 58.013 58.013 57.385 0.628 RESID 46 (S): CB 65.605 65.605 66.462 -0.857 RESID 46 (S): H 10.001 10.001 8.703 1.298 RESID 47 (S): N 112.791 112.791 115.712 -2.921 RESID 47 (S): HA 5.530 5.530 5.273 0.257 RESID 47 (S): C 176.141 176.141 175.904 0.237 RESID 47 (S): CA 53.591 53.591 56.544 -2.953 RESID 47 (S): CB 66.167 66.167 65.563 0.604 RESID 47 (S): H 8.594 8.594 8.436 0.158 RESID 48 (S): N 122.562 122.562 119.886 2.676 RESID 48 (S): HA 4.289 4.289 4.376 -0.087 RESID 48 (S): C 174.767 174.767 175.808 -1.041 RESID 48 (S): CA 60.419 60.419 60.332 0.087 RESID 48 (S): CB 62.630 62.630 63.476 -0.846 RESID 48 (S): H 9.685 9.685 8.381 1.304 RESID 49 (N): N 118.253 118.253 122.203 -3.950 RESID 49 (N): HA 4.733 4.733 4.740 -0.007 RESID 49 (N): C 175.845 175.845 174.782 1.063 RESID 49 (N): CA 53.566 53.566 53.348 0.218 RESID 49 (N): CB 38.084 38.084 36.766 1.318 RESID 49 (N): H 8.006 8.006 7.966 0.040 RESID 50 (Q): HA 4.544 4.544 4.367 0.177 RESID 50 (Q): C 175.944 175.944 178.039 -2.095 RESID 50 (Q): CA 57.462 57.462 58.566 -1.104 RESID 50 (Q): CB 28.913 28.913 29.032 -0.119 RESID 51 (S): N 113.229 113.229 114.498 -1.269 RESID 51 (S): HA 4.302 4.302 4.313 -0.011 RESID 51 (S): C 173.524 173.524 175.003 -1.479 RESID 51 (S): CA 59.973 59.973 60.833 -0.860 RESID 51 (S): CB 62.832 62.832 63.439 -0.607 RESID 51 (S): H 8.205 8.205 8.676 -0.471 RESID 52 (Q): N 116.510 116.510 117.728 -1.218 RESID 52 (Q): HA 4.558 4.558 4.532 0.026 RESID 52 (Q): C 176.697 176.697 173.828 2.869 RESID 52 (Q): CA 56.116 56.116 55.871 0.245 RESID 52 (Q): CB 29.584 29.584 29.940 -0.356 RESID 52 (Q): H 7.277 7.277 8.263 -0.986 RESID 53 (A): N 119.325 119.325 119.366 -0.041 RESID 53 (A): HA 4.908 4.908 4.675 0.233 RESID 53 (A): C 174.225 174.225 175.010 -0.785 RESID 53 (A): CA 52.378 52.378 51.690 0.688 RESID 53 (A): CB 22.096 22.096 22.271 -0.175 RESID 53 (A): H 8.150 8.150 7.100 1.050 RESID 54 (K): N 120.764 120.764 120.419 0.345 RESID 54 (K): HA 4.909 4.909 4.809 0.100 RESID 54 (K): C 173.892 173.892 174.380 -0.488 RESID 54 (K): CA 53.762 53.762 55.178 -1.416 RESID 54 (K): CB 36.108 36.108 36.741 -0.633 RESID 54 (K): H 8.397 8.397 7.987 0.410 RESID 55 (V): N 118.409 118.409 123.989 -5.580 RESID 55 (V): HA 4.933 4.933 4.593 0.340 RESID 55 (V): C 172.770 172.770 174.810 -2.040 RESID 55 (V): CA 58.070 58.070 60.525 -2.455 RESID 55 (V): CB 34.874 34.874 33.025 1.849 RESID 55 (V): H 8.748 8.748 8.494 0.254 RESID 56 (S): N 119.976 119.976 125.232 -5.256 RESID 56 (S): HA 4.364 4.364 4.755 -0.391 RESID 56 (S): C 174.635 174.635 173.192 1.443 RESID 56 (S): CA 57.399 57.399 57.703 -0.304 RESID 56 (S): CB 63.633 63.633 64.849 -1.216 RESID 56 (S): H 7.851 7.851 8.352 -0.501 RESID 57 (N): N 124.627 124.627 122.297 2.330 RESID 57 (N): HA 5.257 5.257 4.791 0.466 RESID 57 (N): C 174.450 174.450 174.172 0.278 RESID 57 (N): CA 53.388 53.388 52.626 0.762 RESID 57 (N): CB 41.530 41.530 40.120 1.411 RESID 57 (N): H 9.190 9.190 8.320 0.870 RESID 58 (A): N 127.007 127.007 125.150 1.857 RESID 58 (A): HA 4.338 4.338 4.514 -0.176 RESID 58 (A): C 178.628 178.628 178.016 0.612 RESID 58 (A): CA 52.228 52.228 51.451 0.777 RESID 58 (A): CB 18.910 18.910 20.190 -1.280 RESID 58 (A): H 8.121 8.121 8.605 -0.484 RESID 59 (S): N 116.407 116.407 113.855 2.552 RESID 59 (S): HA 4.888 4.888 4.222 0.666 RESID 59 (S): C 176.729 176.729 176.617 0.112 RESID 59 (S): CA 62.500 62.500 61.240 1.260 RESID 59 (S): CB 63.113 63.113 63.186 -0.073 RESID 59 (S): H 8.767 8.767 8.631 0.136 RESID 60 (E): N 117.093 117.093 118.367 -1.274 RESID 60 (E): HA 4.232 4.232 4.270 -0.038 RESID 60 (E): C 177.467 177.467 177.281 0.186 RESID 60 (E): CA 58.716 58.716 58.027 0.689 RESID 60 (E): CB 29.611 29.611 29.424 0.187 RESID 60 (E): H 9.190 9.190 8.395 0.795 RESID 61 (T): N 107.270 107.270 108.297 -1.027 RESID 61 (T): HA 4.820 4.820 4.319 0.501 RESID 61 (T): C 173.068 173.068 174.846 -1.778 RESID 61 (T): CA 59.191 59.191 61.588 -2.397 RESID 61 (T): CB 69.219 69.219 68.680 0.540 RESID 61 (T): H 7.369 7.369 7.694 -0.325 RESID 62 (K): N 122.917 122.917 123.102 -0.185 RESID 62 (K): HA 3.686 3.686 4.115 -0.429 RESID 62 (K): C 178.225 178.225 176.794 1.431 RESID 62 (K): CA 58.121 58.121 58.087 0.034 RESID 62 (K): CB 33.290 33.290 32.841 0.449 RESID 62 (K): H 6.924 6.924 7.673 -0.749 RESID 63 (G): N 111.784 111.784 109.451 2.333 RESID 63 (G): C 171.831 171.831 172.071 -0.240 RESID 63 (G): CA 44.355 44.355 44.327 0.028 RESID 63 (G): H 7.966 7.966 8.599 -0.633 RESID 64 (L): N 120.854 120.854 120.918 -0.064 RESID 64 (L): HA 4.060 4.060 4.351 -0.291 RESID 64 (L): C 176.666 176.666 174.492 2.174 RESID 64 (L): CA 55.563 55.563 54.021 1.542 RESID 64 (L): CB 43.073 43.073 44.120 -1.048 RESID 64 (L): H 7.785 7.785 7.653 0.132 RESID 65 (V): N 135.184 135.184 126.338 8.846 RESID 65 (V): HA 4.636 4.636 4.428 0.208 RESID 65 (V): C 174.956 174.956 174.635 0.321 RESID 65 (V): CA 61.323 61.323 60.907 0.416 RESID 65 (V): CB 32.996 32.996 35.814 -2.818 RESID 65 (V): H 8.973 8.973 7.961 1.012 RESID 66 (T): N 121.955 121.955 122.505 -0.550 RESID 66 (T): HA 4.774 4.774 4.620 0.154 RESID 66 (T): C 174.266 174.266 173.568 0.698 RESID 66 (T): CA 61.225 61.225 61.634 -0.409 RESID 66 (T): CB 71.190 71.190 70.544 0.646 RESID 66 (T): H 8.947 8.947 8.272 0.675 RESID 67 (G): N 114.304 114.304 113.266 1.038 RESID 67 (G): C 172.326 172.326 173.425 -1.099 RESID 67 (G): CA 46.232 46.232 43.855 2.377 RESID 67 (G): H 9.201 9.201 8.219 0.982 RESID 68 (I): N 126.492 126.492 124.255 2.237 RESID 68 (I): HA 4.123 4.123 4.471 -0.348 RESID 68 (I): C 175.021 175.021 175.307 -0.286 RESID 68 (I): CA 61.608 61.608 62.436 -0.828 RESID 68 (I): CB 39.154 39.154 39.406 -0.251 RESID 68 (I): H 8.927 8.927 7.838 1.089 RESID 69 (A): N 122.378 122.378 120.325 2.053 RESID 69 (A): HA 4.395 4.395 4.725 -0.330 RESID 69 (A): C 174.111 174.111 175.612 -1.501 RESID 69 (A): CA 51.859 51.859 51.669 0.190 RESID 69 (A): CB 22.057 22.057 20.843 1.214 RESID 69 (A): H 8.413 8.413 7.533 0.880 RESID 70 (S): N 110.668 110.668 115.836 -5.168 RESID 70 (S): HA 4.013 4.013 4.468 -0.455 RESID 70 (S): C 174.180 174.180 173.515 0.665 RESID 70 (S): CA 58.620 58.620 58.152 0.468 RESID 70 (S): CB 64.114 64.114 63.778 0.336 RESID 70 (S): H 8.109 8.109 7.872 0.237 RESID 71 (G): N 108.506 108.506 107.456 1.050 RESID 71 (G): C 170.868 170.868 173.401 -2.533 RESID 71 (G): CA 44.343 44.343 45.501 -1.158 RESID 71 (G): H 8.055 8.055 8.486 -0.431 RESID 72 (N): N 116.234 116.234 118.397 -2.163 RESID 72 (N): HA 4.892 4.892 5.507 -0.615 RESID 72 (N): C 171.109 171.109 172.813 -1.704 RESID 72 (N): CA 51.409 51.409 50.875 0.534 RESID 72 (N): CB 39.972 39.972 41.053 -1.081 RESID 72 (N): H 8.238 8.238 7.801 0.438 RESID 73 (P): C 173.522 173.522 175.884 -2.362 RESID 73 (P): CA 63.322 63.322 63.132 0.190 RESID 73 (P): CB 32.053 32.053 32.430 -0.377 RESID 74 (T): N 115.192 115.192 119.981 -4.789 RESID 74 (T): HA 4.399 4.399 4.919 -0.520 RESID 74 (T): C 173.467 173.467 173.575 -0.108 RESID 74 (T): CA 61.852 61.852 62.086 -0.234 RESID 74 (T): CB 70.609 70.609 70.531 0.078 RESID 74 (T): H 8.775 8.775 8.525 0.250 RESID 75 (I): HA 4.883 4.883 5.028 -0.145 RESID 75 (I): CA 61.787 61.787 58.408 3.379 RESID 75 (I): CB 36.867 36.867 38.740 -1.873 RESID 76 (I): N 126.694 126.694 127.212 -0.518 RESID 76 (I): HA 4.675 4.675 4.509 0.166 RESID 76 (I): C 173.870 173.870 174.338 -0.468 RESID 76 (I): CA 60.543 60.543 60.004 0.539 RESID 76 (I): CB 40.920 40.920 40.226 0.694 RESID 76 (I): H 8.982 8.982 8.611 0.371 RESID 77 (A): N 126.455 126.455 130.563 -4.108 RESID 77 (A): HA 4.499 4.499 4.968 -0.469 RESID 77 (A): C 175.857 175.857 176.028 -0.171 RESID 77 (A): CA 49.793 49.793 49.624 0.169 RESID 77 (A): CB 21.672 21.672 21.269 0.403 RESID 77 (A): H 8.431 8.431 8.843 -0.412 RESID 78 (T): N 116.767 116.767 120.909 -4.142 RESID 78 (T): HA 4.849 4.849 4.550 0.299 RESID 78 (T): C 173.211 173.211 172.598 0.613 RESID 78 (T): CA 61.343 61.343 61.881 -0.538 RESID 78 (T): CB 71.627 71.627 70.843 0.784 RESID 78 (T): H 8.135 8.135 8.068 0.067 RESID 79 (Y): N 127.950 127.950 128.349 -0.399 RESID 79 (Y): HA 4.629 4.629 4.682 -0.053 RESID 79 (Y): C 174.921 174.921 175.094 -0.173 RESID 79 (Y): CA 57.506 57.506 56.779 0.727 RESID 79 (Y): CB 40.572 40.572 39.835 0.737 RESID 79 (Y): H 9.136 9.136 9.014 0.122 RESID 80 (G): N 118.393 118.393 116.395 1.998 RESID 80 (G): C 174.902 174.902 174.840 0.062 RESID 80 (G): CA 46.869 46.869 46.399 0.470 RESID 80 (G): H 8.786 8.786 8.348 0.438 RESID 81 (S): N 113.872 113.872 119.566 -5.694 RESID 81 (S): HA 4.348 4.348 4.481 -0.133 RESID 81 (S): C 173.279 173.279 174.232 -0.953 RESID 81 (S): CA 58.658 58.658 59.058 -0.400 RESID 81 (S): CB 63.490 63.490 63.780 -0.290 RESID 81 (S): H 7.878 7.878 8.503 -0.625 RESID 82 (V): N 124.320 124.320 122.874 1.446 RESID 82 (V): HA 4.249 4.249 4.355 -0.106 RESID 82 (V): C 173.455 173.455 173.853 -0.398 RESID 82 (V): CA 61.652 61.652 61.754 -0.102 RESID 82 (V): CB 33.466 33.466 34.803 -1.337 RESID 82 (V): H 7.845 7.845 7.783 0.062 RESID 83 (S): N 119.056 119.056 120.238 -1.182 RESID 83 (S): HA 5.507 5.507 5.141 0.366 RESID 83 (S): C 173.841 173.841 173.407 0.434 RESID 83 (S): CA 56.624 56.624 56.861 -0.237 RESID 83 (S): CB 66.733 66.733 66.817 -0.084 RESID 83 (S): H 8.549 8.549 8.382 0.167 RESID 84 (G): N 111.431 111.431 108.587 2.844 RESID 84 (G): C 171.253 171.253 172.084 -0.831 RESID 84 (G): CA 44.283 44.283 44.364 -0.081 RESID 84 (G): H 8.957 8.957 8.773 0.184 RESID 85 (N): N 114.909 114.909 121.061 -6.152 RESID 85 (N): HA 5.899 5.899 5.203 0.696 RESID 85 (N): C 174.553 174.553 174.400 0.153 RESID 85 (N): CA 52.794 52.794 52.893 -0.099 RESID 85 (N): CB 43.146 43.146 41.459 1.687 RESID 85 (N): H 8.752 8.752 8.547 0.205 RESID 86 (T): N 114.501 114.501 119.040 -4.539 RESID 86 (T): HA 4.677 4.677 4.674 0.003 RESID 86 (T): C 170.890 170.890 172.841 -1.951 RESID 86 (T): CA 61.715 61.715 61.463 0.252 RESID 86 (T): CB 70.636 70.636 71.838 -1.202 RESID 86 (T): H 8.922 8.922 8.677 0.245 RESID 87 (I): N 125.857 125.857 124.693 1.164 RESID 87 (I): HA 4.542 4.542 4.311 0.231 RESID 87 (I): C 175.495 175.495 175.251 0.244 RESID 87 (I): CA 61.243 61.243 60.624 0.619 RESID 87 (I): CB 39.423 39.423 39.215 0.208 RESID 87 (I): H 8.020 8.020 8.383 -0.363 RESID 88 (L): N 129.304 129.304 128.983 0.321 RESID 88 (L): HA 4.683 4.683 4.760 -0.077 RESID 88 (L): C 174.979 174.979 175.833 -0.854 RESID 88 (L): CA 53.738 53.738 53.484 0.254 RESID 88 (L): CB 45.636 45.636 44.314 1.322 RESID 88 (L): H 8.797 8.797 9.024 -0.227 RESID 89 (T): N 117.751 117.751 117.092 0.659 RESID 89 (T): HA 4.749 4.749 4.559 0.190 RESID 89 (T): C 173.269 173.269 173.663 -0.394 RESID 89 (T): CA 62.794 62.794 61.551 1.243 RESID 89 (T): CB 70.202 70.202 70.484 -0.282 RESID 89 (T): H 7.882 7.882 8.327 -0.445 RESID 90 (V): N 127.485 127.485 126.183 1.302 RESID 90 (V): HA 4.837 4.837 3.971 0.866 RESID 90 (V): C 176.460 176.460 174.687 1.773 RESID 90 (V): CA 60.411 60.411 62.818 -2.407 RESID 90 (V): CB 31.659 31.659 31.655 0.004 RESID 90 (V): H 9.139 9.139 8.455 0.684 RESID 91 (N): N 126.674 126.674 126.943 -0.269 RESID 91 (N): HA 4.839 4.839 4.966 -0.127 RESID 91 (N): C 174.311 174.311 173.792 0.519 RESID 91 (N): CA 52.779 52.779 52.097 0.682 RESID 91 (N): CB 40.777 40.777 41.870 -1.093 RESID 91 (N): H 8.992 8.992 8.168 0.824 RESID 92 (K): N 122.622 122.622 122.319 0.303 RESID 92 (K): HA 4.418 4.418 4.599 -0.181 RESID 92 (K): C 176.757 176.757 177.703 -0.946 RESID 92 (K): CA 56.470 56.470 55.750 0.720 RESID 92 (K): CB 33.302 33.302 33.639 -0.337 RESID 92 (K): H 8.556 8.556 8.516 0.040 RESID 93 (T): N 119.358 119.358 113.454 5.904 RESID 93 (T): HA 4.315 4.315 4.342 -0.027 RESID 93 (T): C 174.018 174.018 174.099 -0.081 RESID 93 (T): CA 62.060 62.060 60.924 1.136 RESID 93 (T): CB 69.715 69.715 68.567 1.149 RESID 93 (T): H 8.439 8.439 8.494 -0.055 RESID 94 (D): N 124.142 124.142 125.109 -0.967 RESID 94 (D): HA 4.665 4.665 4.649 0.016 RESID 94 (D): C 175.464 175.464 175.780 -0.316 RESID 94 (D): CA 54.515 54.515 54.690 -0.175 RESID 94 (D): CB 41.117 41.117 41.499 -0.382 RESID 94 (D): H 8.583 8.583 7.542 1.041 N HA C CA CB H RESID 4 (T): 0.099 -0.032 0.780 0.211 -0.724 0.313 RESID 5 (L): 2.611 -0.460 -1.168 0.404 -0.235 0.380 RESID 6 (S): 0.174 0.191 -0.324 -0.526 0.407 0.380 RESID 7 (S): -2.328 -0.178 -0.998 0.117 -0.647 0.349 RESID 8 (I): -0.858 0.452 -1.529 -0.320 3.037 0.261 RESID 9 (S): -1.548 0.041 0.190 -0.825 -0.321 -0.069 RESID 10 (I): 3.316 0.967 -0.509 -1.395 -0.889 0.344 RESID 11 (S): -0.855 -0.345 -3.214 -1.005 0.453 0.040 RESID 12 (P): ----- 0.353 -0.820 -2.596 2.888 ----- RESID 13 (I): 0.385 0.140 -0.421 0.721 -0.097 -0.062 RESID 14 (N): 1.704 0.171 0.244 -0.221 -0.610 -0.071 RESID 15 (T): 3.710 0.315 -0.224 -1.245 1.587 0.562 RESID 16 (N): -3.802 0.453 0.154 -0.450 -1.545 0.429 RESID 17 (I): -2.883 0.282 -0.389 0.937 1.119 0.683 RESID 18 (N): -0.819 0.571 1.366 -0.799 -1.290 -0.049 RESID 19 (T): ----- ----- 0.750 -1.079 0.656 ----- RESID 20 (T): -1.984 0.308 0.397 1.165 2.264 -0.172 RESID 21 (V): 3.233 -0.048 0.090 0.953 ----- 0.269 RESID 22 (S): ----- 0.841 -0.391 -0.591 0.773 ----- RESID 23 (K): -1.969 0.072 0.025 -0.290 1.454 1.190 RESID 24 (Q): 3.189 -0.684 -0.790 2.303 -1.794 0.474 RESID 25 (F): 9.673 0.433 0.661 1.929 0.154 1.253 RESID 26 (F): -3.995 0.432 0.484 0.374 0.745 1.475 RESID 27 (A): -2.192 -0.063 -0.701 -0.506 0.755 -0.557 RESID 28 (V): -2.617 -0.277 2.220 0.628 -0.694 0.440 RESID 29 (G): 4.616 ----- -1.054 1.572 ----- 0.950 RESID 30 (T): -1.197 -0.146 0.098 0.324 -0.764 0.753 RESID 31 (Y): -0.570 0.190 1.231 -0.134 1.383 0.141 RESID 32 (S): -0.749 -0.093 -0.929 0.747 -0.111 1.214 RESID 33 (D): -0.680 0.057 -0.137 -1.696 0.369 -0.201 RESID 34 (G): 1.570 ----- 0.200 -0.209 ----- -0.071 RESID 35 (T): -3.460 -0.142 -0.454 0.356 0.973 0.111 RESID 36 (K): -4.714 0.520 1.469 -0.474 0.882 -0.092 RESID 37 (A): -2.641 0.077 0.893 -0.206 1.556 0.455 RESID 38 (D): 1.236 -0.110 0.503 1.680 -0.239 0.509 RESID 39 (L): 4.036 0.134 0.369 -0.257 2.262 0.166 RESID 40 (T): 5.839 0.064 -1.823 1.582 0.589 0.579 RESID 41 (S): -3.087 -0.114 -0.254 0.254 0.368 0.125 RESID 42 (S): -1.004 -0.060 0.378 1.281 0.382 0.159 RESID 43 (V): -4.663 -0.578 -0.907 0.461 -0.485 -0.669 RESID 44 (T): -3.691 -0.261 0.939 0.375 -0.100 1.043 RESID 45 (W): 4.320 0.338 0.100 0.340 1.072 0.901 RESID 46 (S): -1.369 -0.129 -1.374 0.628 -0.857 1.298 RESID 47 (S): -2.921 0.257 0.237 -2.953 0.604 0.158 RESID 48 (S): 2.676 -0.087 -1.041 0.087 -0.846 1.304 RESID 49 (N): -3.950 -0.007 1.063 0.218 1.318 0.040 RESID 50 (Q): ----- 0.177 -2.095 -1.104 -0.119 ----- RESID 51 (S): -1.269 -0.011 -1.479 -0.860 -0.607 -0.471 RESID 52 (Q): -1.218 0.026 2.869 0.245 -0.356 -0.986 RESID 53 (A): -0.041 0.233 -0.785 0.688 -0.175 1.050 RESID 54 (K): 0.345 0.100 -0.488 -1.416 -0.633 0.410 RESID 55 (V): -5.580 0.340 -2.040 -2.455 1.849 0.254 RESID 56 (S): -5.256 -0.391 1.443 -0.304 -1.216 -0.501 RESID 57 (N): 2.330 0.466 0.278 0.762 1.411 0.870 RESID 58 (A): 1.857 -0.176 0.612 0.777 -1.280 -0.484 RESID 59 (S): 2.552 0.666 0.112 1.260 -0.073 0.136 RESID 60 (E): -1.274 -0.038 0.186 0.689 0.187 0.795 RESID 61 (T): -1.027 0.501 -1.778 -2.397 0.540 -0.325 RESID 62 (K): -0.185 -0.429 1.431 0.034 0.449 -0.749 RESID 63 (G): 2.333 ----- -0.240 0.028 ----- -0.633 RESID 64 (L): -0.064 -0.291 2.174 1.542 -1.048 0.132 RESID 65 (V): 8.846 0.208 0.321 0.416 -2.818 1.012 RESID 66 (T): -0.550 0.154 0.698 -0.409 0.646 0.675 RESID 67 (G): 1.038 ----- -1.099 2.377 ----- 0.982 RESID 68 (I): 2.237 -0.348 -0.286 -0.828 -0.251 1.089 RESID 69 (A): 2.053 -0.330 -1.501 0.190 1.214 0.880 RESID 70 (S): -5.168 -0.455 0.665 0.468 0.336 0.237 RESID 71 (G): 1.050 ----- -2.533 -1.158 ----- -0.431 RESID 72 (N): -2.163 -0.615 -1.704 0.534 -1.081 0.438 RESID 73 (P): ----- ----- -2.362 0.190 -0.377 ----- RESID 74 (T): -4.789 -0.520 -0.108 -0.234 0.078 0.250 RESID 75 (I): ----- -0.145 ----- 3.379 -1.873 ----- RESID 76 (I): -0.518 0.166 -0.468 0.539 0.694 0.371 RESID 77 (A): -4.108 -0.469 -0.171 0.169 0.403 -0.412 RESID 78 (T): -4.142 0.299 0.613 -0.538 0.784 0.067 RESID 79 (Y): -0.399 -0.053 -0.173 0.727 0.737 0.122 RESID 80 (G): 1.998 ----- 0.062 0.470 ----- 0.438 RESID 81 (S): -5.694 -0.133 -0.953 -0.400 -0.290 -0.625 RESID 82 (V): 1.446 -0.106 -0.398 -0.102 -1.337 0.062 RESID 83 (S): -1.182 0.366 0.434 -0.237 -0.084 0.167 RESID 84 (G): 2.844 ----- -0.831 -0.081 ----- 0.184 RESID 85 (N): -6.152 0.696 0.153 -0.099 1.687 0.205 RESID 86 (T): -4.539 0.003 -1.951 0.252 -1.202 0.245 RESID 87 (I): 1.164 0.231 0.244 0.619 0.208 -0.363 RESID 88 (L): 0.321 -0.077 -0.854 0.254 1.322 -0.227 RESID 89 (T): 0.659 0.190 -0.394 1.243 -0.282 -0.445 RESID 90 (V): 1.302 0.866 1.773 -2.407 0.004 0.684 RESID 91 (N): -0.269 -0.127 0.519 0.682 -1.093 0.824 RESID 92 (K): 0.303 -0.181 -0.946 0.720 -0.337 0.040 RESID 93 (T): 5.904 -0.027 -0.081 1.136 1.149 -0.055 RESID 94 (D): -0.967 0.016 -0.316 -0.175 -0.382 1.041 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 86 Average Difference: 0.235 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 97 Average Difference: -0.003 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 91 Average Difference: 0.178 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 92 Average Difference: -0.083 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 84 Average Difference: -0.147 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 86 Average Difference: -0.281 +/- 0.541 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 122.832 0.978 RESID 3 (A): HA 4.209 4.209 4.120 0.089 RESID 3 (A): C 177.476 177.476 176.769 0.707 RESID 3 (A): CA 52.450 52.450 52.649 -0.199 RESID 3 (A): CB 19.517 19.517 18.541 0.976 RESID 3 (A): H 8.387 8.387 8.279 0.108 RESID 4 (T): N 113.060 113.060 111.193 1.867 RESID 4 (T): HA 4.621 4.621 4.642 -0.021 RESID 4 (T): C 174.426 174.426 173.369 1.057 RESID 4 (T): CA 60.020 60.020 60.534 -0.514 RESID 4 (T): CB 71.041 71.041 71.120 -0.079 RESID 4 (T): H 8.593 8.593 8.541 0.052 RESID 5 (L): N 125.889 125.889 123.063 2.826 RESID 5 (L): HA 3.436 3.436 4.152 -0.716 RESID 5 (L): C 175.432 175.432 176.409 -0.977 RESID 5 (L): CA 56.191 56.191 54.707 1.484 RESID 5 (L): CB 41.259 41.259 42.854 -1.595 RESID 5 (L): H 8.888 8.888 8.549 0.339 RESID 6 (S): N 123.564 123.564 123.411 0.153 RESID 6 (S): HA 4.574 4.574 4.415 0.159 RESID 6 (S): C 174.217 174.217 174.914 -0.697 RESID 6 (S): CA 59.688 59.688 60.156 -0.468 RESID 6 (S): CB 64.300 64.300 64.228 0.072 RESID 6 (S): H 9.155 9.155 8.604 0.551 RESID 7 (S): N 112.212 112.212 112.514 -0.302 RESID 7 (S): HA 4.499 4.499 4.773 -0.274 RESID 7 (S): C 171.592 171.592 171.993 -0.401 RESID 7 (S): CA 57.676 57.676 57.444 0.232 RESID 7 (S): CB 64.795 64.795 64.600 0.195 RESID 7 (S): H 7.913 7.913 7.594 0.319 RESID 8 (I): N 120.132 120.132 116.464 3.668 RESID 8 (I): HA 4.661 4.661 5.011 -0.350 RESID 8 (I): C 174.094 174.094 174.562 -0.468 RESID 8 (I): CA 60.317 60.317 59.620 0.697 RESID 8 (I): CB 42.926 42.926 41.247 1.679 RESID 8 (I): H 8.628 8.628 8.152 0.476 RESID 9 (S): N 120.939 120.939 118.961 1.978 RESID 9 (S): HA 4.907 4.907 4.860 0.047 RESID 9 (S): C 173.176 173.176 173.147 0.029 RESID 9 (S): CA 56.291 56.291 56.521 -0.230 RESID 9 (S): CB 65.325 65.325 65.804 -0.479 RESID 9 (S): H 8.761 8.761 9.005 -0.244 RESID 10 (I): N 126.047 126.047 123.638 2.409 RESID 10 (I): HA 5.477 5.477 4.639 0.838 RESID 10 (I): C 175.259 175.259 176.254 -0.995 RESID 10 (I): CA 59.092 59.092 59.054 0.038 RESID 10 (I): CB 39.842 39.842 38.281 1.561 RESID 10 (I): H 8.852 8.852 8.507 0.345 RESID 11 (S): N 122.938 122.938 123.731 -0.793 RESID 11 (S): HA 4.704 4.704 4.905 -0.201 RESID 11 (S): C 170.288 170.288 173.390 -3.102 RESID 11 (S): CA 55.401 55.401 56.374 -0.973 RESID 11 (S): CB 65.248 65.248 64.243 1.004 RESID 11 (S): H 9.108 9.108 8.938 0.170 RESID 12 (P): HA 4.697 4.697 4.360 0.337 RESID 12 (P): C 175.467 175.467 175.805 -0.338 RESID 12 (P): CA 61.456 61.456 63.991 -2.535 RESID 12 (P): CB 34.906 34.906 32.156 2.750 RESID 13 (I): N 118.003 118.003 119.185 -1.182 RESID 13 (I): HA 4.351 4.351 4.214 0.137 RESID 13 (I): C 176.535 176.535 176.247 0.288 RESID 13 (I): CA 61.092 61.092 60.569 0.523 RESID 13 (I): CB 39.233 39.233 39.165 0.068 RESID 13 (I): H 8.233 8.233 8.316 -0.083 RESID 14 (N): N 122.727 122.727 124.012 -1.285 RESID 14 (N): HA 4.776 4.776 4.426 0.350 RESID 14 (N): C 175.286 175.286 174.507 0.779 RESID 14 (N): CA 53.586 53.586 55.202 -1.616 RESID 14 (N): CB 37.496 37.496 38.623 -1.127 RESID 14 (N): H 8.501 8.501 8.560 -0.059 RESID 15 (T): N 114.899 114.899 116.159 -1.260 RESID 15 (T): HA 4.587 4.587 4.456 0.131 RESID 15 (T): C 173.339 173.339 172.647 0.692 RESID 15 (T): CA 61.059 61.059 61.831 -0.772 RESID 15 (T): CB 69.683 69.683 69.890 -0.207 RESID 15 (T): H 8.878 8.878 8.370 0.508 RESID 16 (N): N 119.994 119.994 126.102 -6.108 RESID 16 (N): HA 5.814 5.814 5.454 0.360 RESID 16 (N): C 173.995 173.995 172.936 1.059 RESID 16 (N): CA 52.386 52.386 52.636 -0.250 RESID 16 (N): CB 41.379 41.379 42.444 -1.065 RESID 16 (N): H 8.293 8.293 8.414 -0.121 RESID 17 (I): N 118.356 118.356 120.644 -2.288 RESID 17 (I): HA 4.723 4.723 4.363 0.360 RESID 17 (I): C 173.556 173.556 172.893 0.663 RESID 17 (I): CA 59.491 59.491 60.438 -0.947 RESID 17 (I): CB 42.437 42.437 41.536 0.901 RESID 17 (I): H 8.962 8.962 8.034 0.928 RESID 18 (N): N 122.798 122.798 123.278 -0.480 RESID 18 (N): HA 5.539 5.539 5.024 0.515 RESID 18 (N): C 176.607 176.607 174.603 2.004 RESID 18 (N): CA 51.292 51.292 51.418 -0.126 RESID 18 (N): CB 39.343 39.343 41.004 -1.661 RESID 18 (N): H 8.404 8.404 8.472 -0.068 RESID 19 (T): C 175.737 175.737 174.977 0.760 RESID 19 (T): CA 62.695 62.695 63.625 -0.930 RESID 19 (T): CB 68.758 68.758 69.353 -0.595 RESID 20 (T): N 113.750 113.750 112.015 1.735 RESID 20 (T): HA 4.281 4.281 3.861 0.420 RESID 20 (T): C 173.630 173.630 173.277 0.353 RESID 20 (T): CA 64.559 64.559 64.741 -0.182 RESID 20 (T): CB 69.925 69.925 67.856 2.069 RESID 20 (T): H 8.400 8.400 8.585 -0.185 RESID 21 (V): N 124.237 124.237 122.101 2.136 RESID 21 (V): HA 4.248 4.248 4.208 0.040 RESID 21 (V): C 175.464 175.464 174.890 0.574 RESID 21 (V): CA 62.273 62.273 61.251 1.022 RESID 21 (V): H 7.953 7.953 7.424 0.529 RESID 22 (S): HA 5.542 5.542 5.100 0.442 RESID 22 (S): C 173.145 173.145 173.377 -0.232 RESID 22 (S): CA 58.153 58.153 57.617 0.536 RESID 22 (S): CB 64.768 64.768 65.124 -0.356 RESID 23 (K): N 124.177 124.177 124.035 0.142 RESID 23 (K): HA 4.510 4.510 4.455 0.055 RESID 23 (K): C 173.847 173.847 174.011 -0.164 RESID 23 (K): CA 54.951 54.951 54.910 0.041 RESID 23 (K): CB 36.916 36.916 35.405 1.511 RESID 23 (K): H 9.372 9.372 7.976 1.396 RESID 24 (Q): N 128.777 128.777 125.190 3.587 RESID 24 (Q): HA 3.684 3.684 4.459 -0.775 RESID 24 (Q): C 173.229 173.229 174.163 -0.934 RESID 24 (Q): CA 56.128 56.128 54.027 2.101 RESID 24 (Q): CB 29.518 29.518 31.159 -1.641 RESID 24 (Q): H 8.742 8.742 8.272 0.470 RESID 25 (F): N 128.481 128.481 119.110 9.371 RESID 25 (F): HA 5.005 5.005 4.527 0.478 RESID 25 (F): C 174.268 174.268 173.417 0.851 RESID 25 (F): CA 56.358 56.358 54.616 1.742 RESID 25 (F): CB 40.833 40.833 40.273 0.560 RESID 25 (F): H 7.728 7.728 6.397 1.331 RESID 26 (F): N 114.641 114.641 118.526 -3.885 RESID 26 (F): HA 5.527 5.527 5.167 0.360 RESID 26 (F): C 175.679 175.679 175.207 0.472 RESID 26 (F): CA 56.151 56.151 55.707 0.444 RESID 26 (F): CB 42.737 42.737 42.356 0.381 RESID 26 (F): H 9.354 9.354 7.995 1.359 RESID 27 (A): N 123.352 123.352 123.882 -0.530 RESID 27 (A): HA 5.205 5.205 5.066 0.139 RESID 27 (A): C 174.966 174.966 175.557 -0.591 RESID 27 (A): CA 49.946 49.946 50.716 -0.770 RESID 27 (A): CB 21.890 21.890 21.517 0.373 RESID 27 (A): H 8.935 8.935 9.624 -0.689 RESID 28 (V): N 122.875 122.875 124.437 -1.562 RESID 28 (V): HA 4.667 4.667 4.577 0.089 RESID 28 (V): C 177.371 177.371 175.276 2.095 RESID 28 (V): CA 61.214 61.214 60.592 0.622 RESID 28 (V): CB 34.295 34.295 33.931 0.364 RESID 28 (V): H 8.933 8.933 8.879 0.054 RESID 29 (G): N 118.628 118.628 114.577 4.051 RESID 29 (G): C 171.637 171.637 172.287 -0.650 RESID 29 (G): CA 45.056 45.056 43.495 1.561 RESID 29 (G): H 9.852 9.852 8.357 1.495 RESID 30 (T): N 119.749 119.749 119.960 -0.211 RESID 30 (T): HA 5.033 5.033 5.278 -0.245 RESID 30 (T): C 173.854 173.854 173.624 0.230 RESID 30 (T): CA 62.384 62.384 61.501 0.883 RESID 30 (T): CB 69.631 69.631 71.411 -1.780 RESID 30 (T): H 8.632 8.632 8.211 0.421 RESID 31 (Y): N 126.778 126.778 125.574 1.204 RESID 31 (Y): HA 5.019 5.019 5.064 -0.045 RESID 31 (Y): C 179.438 179.438 177.954 1.484 RESID 31 (Y): CA 58.012 58.012 57.348 0.664 RESID 31 (Y): CB 40.870 40.870 39.774 1.096 RESID 31 (Y): H 9.411 9.411 9.413 -0.002 RESID 32 (S): N 118.249 118.249 117.967 0.282 RESID 32 (S): HA 4.112 4.112 4.246 -0.134 RESID 32 (S): C 174.175 174.175 175.221 -1.046 RESID 32 (S): CA 61.407 61.407 60.649 0.758 RESID 32 (S): CB 62.779 62.779 63.274 -0.495 RESID 32 (S): H 9.767 9.767 8.707 1.060 RESID 33 (D): N 119.614 119.614 119.843 -0.229 RESID 33 (D): HA 4.734 4.734 4.731 0.003 RESID 33 (D): C 177.097 177.097 176.950 0.147 RESID 33 (D): CA 52.676 52.676 54.053 -1.377 RESID 33 (D): CB 40.521 40.521 40.304 0.217 RESID 33 (D): H 7.702 7.702 8.055 -0.353 RESID 34 (G): N 108.749 108.749 108.532 0.217 RESID 34 (G): C 174.828 174.828 174.346 0.482 RESID 34 (G): CA 45.293 45.293 45.741 -0.448 RESID 34 (G): H 8.420 8.420 8.439 -0.019 RESID 35 (T): N 113.544 113.544 116.594 -3.050 RESID 35 (T): HA 4.297 4.297 4.370 -0.073 RESID 35 (T): C 173.074 173.074 173.480 -0.406 RESID 35 (T): CA 62.762 62.762 62.837 -0.075 RESID 35 (T): CB 71.079 71.079 69.896 1.183 RESID 35 (T): H 7.863 7.863 7.729 0.134 RESID 36 (K): N 118.248 118.248 124.160 -5.912 RESID 36 (K): HA 5.927 5.927 5.438 0.489 RESID 36 (K): C 176.847 176.847 175.479 1.368 RESID 36 (K): CA 54.531 54.531 55.185 -0.655 RESID 36 (K): CB 36.923 36.923 35.636 1.287 RESID 36 (K): H 8.374 8.374 8.501 -0.127 RESID 37 (A): N 121.621 121.621 125.775 -4.154 RESID 37 (A): HA 4.668 4.668 4.570 0.098 RESID 37 (A): C 175.556 175.556 174.900 0.656 RESID 37 (A): CA 51.377 51.377 51.843 -0.466 RESID 37 (A): CB 23.537 23.537 21.766 1.771 RESID 37 (A): H 8.892 8.892 8.523 0.369 RESID 38 (D): N 121.602 121.602 121.603 -0.001 RESID 38 (D): HA 4.860 4.860 5.021 -0.161 RESID 38 (D): C 176.487 176.487 176.787 -0.300 RESID 38 (D): CA 55.234 55.234 54.614 0.620 RESID 38 (D): CB 40.775 40.775 41.014 -0.239 RESID 38 (D): H 8.983 8.983 8.529 0.454 RESID 39 (L): N 128.342 128.342 124.802 3.540 RESID 39 (L): HA 4.861 4.861 4.638 0.223 RESID 39 (L): C 177.565 177.565 177.701 -0.136 RESID 39 (L): CA 53.590 53.590 54.191 -0.601 RESID 39 (L): CB 43.933 43.933 41.761 2.172 RESID 39 (L): H 9.218 9.218 8.427 0.791 RESID 40 (T): N 122.567 122.567 116.429 6.138 RESID 40 (T): HA 4.526 4.526 4.363 0.163 RESID 40 (T): C 174.562 174.562 176.261 -1.699 RESID 40 (T): CA 69.870 69.870 68.200 1.670 RESID 40 (T): CB 69.268 69.268 68.818 0.450 RESID 40 (T): H 8.983 8.983 8.462 0.521 RESID 41 (S): N 109.895 109.895 112.793 -2.898 RESID 41 (S): HA 4.465 4.465 4.572 -0.107 RESID 41 (S): C 174.686 174.686 175.172 -0.486 RESID 41 (S): CA 59.960 59.960 59.733 0.228 RESID 41 (S): CB 63.643 63.643 63.432 0.211 RESID 41 (S): H 8.749 8.749 8.670 0.079 RESID 42 (S): N 117.037 117.037 118.367 -1.330 RESID 42 (S): HA 4.706 4.706 4.719 -0.013 RESID 42 (S): C 175.240 175.240 175.032 0.208 RESID 42 (S): CA 59.742 59.742 59.463 0.279 RESID 42 (S): CB 64.724 64.724 64.476 0.248 RESID 42 (S): H 8.056 8.056 8.217 -0.161 RESID 43 (V): N 113.914 113.914 118.048 -4.134 RESID 43 (V): HA 4.312 4.312 4.835 -0.523 RESID 43 (V): C 174.501 174.501 175.116 -0.615 RESID 43 (V): CA 61.072 61.072 60.303 0.769 RESID 43 (V): CB 32.398 32.398 32.929 -0.532 RESID 43 (V): H 7.498 7.498 8.268 -0.770 RESID 44 (T): N 116.194 116.194 120.816 -4.622 RESID 44 (T): HA 4.515 4.515 4.790 -0.275 RESID 44 (T): C 175.110 175.110 174.108 1.002 RESID 44 (T): CA 62.468 62.468 62.376 0.092 RESID 44 (T): CB 69.914 69.914 70.197 -0.283 RESID 44 (T): H 9.020 9.020 8.095 0.925 RESID 45 (W): N 133.716 133.716 128.343 5.373 RESID 45 (W): HA 5.384 5.384 4.970 0.414 RESID 45 (W): C 176.565 176.565 176.265 0.300 RESID 45 (W): CA 56.734 56.734 56.245 0.489 RESID 45 (W): CB 31.495 31.495 30.661 0.834 RESID 45 (W): H 9.667 9.667 8.863 0.804 RESID 46 (S): N 117.142 117.142 118.245 -1.103 RESID 46 (S): HA 4.620 4.620 4.871 -0.251 RESID 46 (S): C 171.333 171.333 172.866 -1.533 RESID 46 (S): CA 58.013 58.013 57.421 0.592 RESID 46 (S): CB 65.605 65.605 65.560 0.045 RESID 46 (S): H 10.001 10.001 8.481 1.520 RESID 47 (S): N 112.791 112.791 120.715 -7.924 RESID 47 (S): HA 5.530 5.530 5.384 0.146 RESID 47 (S): C 176.141 176.141 175.830 0.311 RESID 47 (S): CA 53.591 53.591 56.497 -2.906 RESID 47 (S): CB 66.167 66.167 65.349 0.818 RESID 47 (S): H 8.594 8.594 8.588 0.006 RESID 48 (S): N 122.562 122.562 120.575 1.987 RESID 48 (S): HA 4.289 4.289 4.261 0.028 RESID 48 (S): C 174.767 174.767 175.727 -0.960 RESID 48 (S): CA 60.419 60.419 60.951 -0.532 RESID 48 (S): CB 62.630 62.630 63.180 -0.550 RESID 48 (S): H 9.685 9.685 8.363 1.322 RESID 49 (N): N 118.253 118.253 121.798 -3.545 RESID 49 (N): HA 4.733 4.733 4.643 0.090 RESID 49 (N): C 175.845 175.845 174.965 0.880 RESID 49 (N): CA 53.566 53.566 53.169 0.397 RESID 49 (N): CB 38.084 38.084 36.573 1.511 RESID 49 (N): H 8.006 8.006 7.815 0.191 RESID 50 (Q): HA 4.544 4.544 4.416 0.128 RESID 50 (Q): C 175.944 175.944 178.140 -2.196 RESID 50 (Q): CA 57.462 57.462 58.291 -0.829 RESID 50 (Q): CB 28.913 28.913 29.416 -0.503 RESID 51 (S): N 113.229 113.229 114.940 -1.711 RESID 51 (S): HA 4.302 4.302 4.320 -0.018 RESID 51 (S): C 173.524 173.524 175.652 -2.128 RESID 51 (S): CA 59.973 59.973 60.908 -0.936 RESID 51 (S): CB 62.832 62.832 63.383 -0.551 RESID 51 (S): H 8.205 8.205 8.522 -0.317 RESID 52 (Q): N 116.510 116.510 119.260 -2.750 RESID 52 (Q): HA 4.558 4.558 4.572 -0.014 RESID 52 (Q): C 176.697 176.697 173.777 2.920 RESID 52 (Q): CA 56.116 56.116 55.358 0.758 RESID 52 (Q): CB 29.584 29.584 29.170 0.414 RESID 52 (Q): H 7.277 7.277 8.240 -0.963 RESID 53 (A): N 119.325 119.325 119.679 -0.354 RESID 53 (A): HA 4.908 4.908 4.803 0.105 RESID 53 (A): C 174.225 174.225 175.052 -0.827 RESID 53 (A): CA 52.378 52.378 51.900 0.478 RESID 53 (A): CB 22.096 22.096 22.198 -0.102 RESID 53 (A): H 8.150 8.150 7.029 1.121 RESID 54 (K): N 120.764 120.764 120.659 0.105 RESID 54 (K): HA 4.909 4.909 4.804 0.105 RESID 54 (K): C 173.892 173.892 174.764 -0.872 RESID 54 (K): CA 53.762 53.762 55.196 -1.434 RESID 54 (K): CB 36.108 36.108 36.612 -0.504 RESID 54 (K): H 8.397 8.397 7.967 0.430 RESID 55 (V): N 118.409 118.409 122.553 -4.144 RESID 55 (V): HA 4.933 4.933 4.584 0.349 RESID 55 (V): C 172.770 172.770 175.952 -3.182 RESID 55 (V): CA 58.070 58.070 61.705 -3.635 RESID 55 (V): CB 34.874 34.874 32.501 2.373 RESID 55 (V): H 8.748 8.748 8.526 0.222 RESID 56 (S): N 119.976 119.976 125.477 -5.501 RESID 56 (S): HA 4.364 4.364 4.678 -0.314 RESID 56 (S): C 174.635 174.635 173.331 1.304 RESID 56 (S): CA 57.399 57.399 57.767 -0.368 RESID 56 (S): CB 63.633 63.633 63.840 -0.207 RESID 56 (S): H 7.851 7.851 8.613 -0.762 RESID 57 (N): N 124.627 124.627 122.471 2.156 RESID 57 (N): HA 5.257 5.257 4.918 0.339 RESID 57 (N): C 174.450 174.450 174.275 0.175 RESID 57 (N): CA 53.388 53.388 52.631 0.757 RESID 57 (N): CB 41.530 41.530 40.482 1.048 RESID 57 (N): H 9.190 9.190 8.369 0.821 RESID 58 (A): N 127.007 127.007 124.729 2.278 RESID 58 (A): HA 4.338 4.338 4.501 -0.163 RESID 58 (A): C 178.628 178.628 178.091 0.537 RESID 58 (A): CA 52.228 52.228 51.466 0.762 RESID 58 (A): CB 18.910 18.910 19.924 -1.014 RESID 58 (A): H 8.121 8.121 8.529 -0.408 RESID 59 (S): N 116.407 116.407 114.293 2.114 RESID 59 (S): HA 4.888 4.888 4.219 0.669 RESID 59 (S): C 176.729 176.729 176.820 -0.091 RESID 59 (S): CA 62.500 62.500 61.583 0.917 RESID 59 (S): CB 63.113 63.113 62.930 0.183 RESID 59 (S): H 8.767 8.767 8.603 0.164 RESID 60 (E): N 117.093 117.093 118.545 -1.452 RESID 60 (E): HA 4.232 4.232 4.248 -0.016 RESID 60 (E): C 177.467 177.467 177.317 0.150 RESID 60 (E): CA 58.716 58.716 58.093 0.623 RESID 60 (E): CB 29.611 29.611 29.481 0.130 RESID 60 (E): H 9.190 9.190 8.589 0.601 RESID 61 (T): N 107.270 107.270 108.081 -0.811 RESID 61 (T): HA 4.820 4.820 4.302 0.518 RESID 61 (T): C 173.068 173.068 174.705 -1.637 RESID 61 (T): CA 59.191 59.191 61.425 -2.234 RESID 61 (T): CB 69.219 69.219 68.984 0.235 RESID 61 (T): H 7.369 7.369 7.622 -0.253 RESID 62 (K): N 122.917 122.917 123.013 -0.096 RESID 62 (K): HA 3.686 3.686 4.110 -0.424 RESID 62 (K): C 178.225 178.225 176.586 1.639 RESID 62 (K): CA 58.121 58.121 57.995 0.126 RESID 62 (K): CB 33.290 33.290 32.712 0.577 RESID 62 (K): H 6.924 6.924 7.679 -0.755 RESID 63 (G): N 111.784 111.784 109.840 1.944 RESID 63 (G): C 171.831 171.831 172.114 -0.283 RESID 63 (G): CA 44.355 44.355 44.202 0.153 RESID 63 (G): H 7.966 7.966 8.558 -0.592 RESID 64 (L): N 120.854 120.854 121.079 -0.225 RESID 64 (L): HA 4.060 4.060 4.359 -0.299 RESID 64 (L): C 176.666 176.666 174.540 2.126 RESID 64 (L): CA 55.563 55.563 53.585 1.978 RESID 64 (L): CB 43.073 43.073 44.609 -1.536 RESID 64 (L): H 7.785 7.785 7.646 0.139 RESID 65 (V): N 135.184 135.184 125.761 9.423 RESID 65 (V): HA 4.636 4.636 4.408 0.228 RESID 65 (V): C 174.956 174.956 174.610 0.346 RESID 65 (V): CA 61.323 61.323 61.004 0.319 RESID 65 (V): CB 32.996 32.996 35.393 -2.397 RESID 65 (V): H 8.973 8.973 7.842 1.131 RESID 66 (T): N 121.955 121.955 123.050 -1.095 RESID 66 (T): HA 4.774 4.774 4.564 0.210 RESID 66 (T): C 174.266 174.266 173.280 0.986 RESID 66 (T): CA 61.225 61.225 61.823 -0.598 RESID 66 (T): CB 71.190 71.190 70.239 0.951 RESID 66 (T): H 8.947 8.947 8.234 0.713 RESID 67 (G): N 114.304 114.304 114.437 -0.133 RESID 67 (G): C 172.326 172.326 174.267 -1.941 RESID 67 (G): CA 46.232 46.232 43.857 2.375 RESID 67 (G): H 9.201 9.201 8.292 0.909 RESID 68 (I): N 126.492 126.492 126.118 0.374 RESID 68 (I): HA 4.123 4.123 3.857 0.266 RESID 68 (I): C 175.021 175.021 176.166 -1.145 RESID 68 (I): CA 61.608 61.608 63.971 -2.363 RESID 68 (I): CB 39.154 39.154 38.586 0.568 RESID 68 (I): H 8.927 8.927 8.020 0.907 RESID 69 (A): N 122.378 122.378 120.410 1.968 RESID 69 (A): HA 4.395 4.395 4.477 -0.082 RESID 69 (A): C 174.111 174.111 175.518 -1.407 RESID 69 (A): CA 51.859 51.859 52.512 -0.653 RESID 69 (A): CB 22.057 22.057 20.113 1.944 RESID 69 (A): H 8.413 8.413 7.619 0.794 RESID 70 (S): N 110.668 110.668 118.875 -8.207 RESID 70 (S): HA 4.013 4.013 4.655 -0.642 RESID 70 (S): C 174.180 174.180 173.863 0.317 RESID 70 (S): CA 58.620 58.620 57.227 1.393 RESID 70 (S): CB 64.114 64.114 65.618 -1.504 RESID 70 (S): H 8.109 8.109 8.067 0.042 RESID 71 (G): N 108.506 108.506 107.377 1.129 RESID 71 (G): C 170.868 170.868 173.501 -2.633 RESID 71 (G): CA 44.343 44.343 45.193 -0.850 RESID 71 (G): H 8.055 8.055 8.455 -0.400 RESID 72 (N): N 116.234 116.234 119.154 -2.920 RESID 72 (N): HA 4.892 4.892 5.383 -0.491 RESID 72 (N): C 171.109 171.109 172.807 -1.698 RESID 72 (N): CA 51.409 51.409 50.895 0.514 RESID 72 (N): CB 39.972 39.972 40.624 -0.652 RESID 72 (N): H 8.238 8.238 8.247 -0.009 RESID 73 (P): C 173.522 173.522 175.819 -2.297 RESID 73 (P): CA 63.322 63.322 62.683 0.639 RESID 73 (P): CB 32.053 32.053 32.639 -0.586 RESID 74 (T): N 115.192 115.192 118.347 -3.155 RESID 74 (T): HA 4.399 4.399 4.680 -0.281 RESID 74 (T): C 173.467 173.467 173.207 0.260 RESID 74 (T): CA 61.852 61.852 62.255 -0.403 RESID 74 (T): CB 70.609 70.609 70.964 -0.355 RESID 74 (T): H 8.775 8.775 7.976 0.799 RESID 75 (I): HA 4.883 4.883 5.006 -0.123 RESID 75 (I): CA 61.787 61.787 58.712 3.075 RESID 75 (I): CB 36.867 36.867 38.236 -1.369 RESID 76 (I): N 126.694 126.694 127.411 -0.717 RESID 76 (I): HA 4.675 4.675 4.495 0.180 RESID 76 (I): C 173.870 173.870 174.492 -0.622 RESID 76 (I): CA 60.543 60.543 59.985 0.558 RESID 76 (I): CB 40.920 40.920 40.101 0.819 RESID 76 (I): H 8.982 8.982 8.516 0.466 RESID 77 (A): N 126.455 126.455 130.906 -4.451 RESID 77 (A): HA 4.499 4.499 4.887 -0.388 RESID 77 (A): C 175.857 175.857 176.180 -0.323 RESID 77 (A): CA 49.793 49.793 49.768 0.025 RESID 77 (A): CB 21.672 21.672 21.005 0.667 RESID 77 (A): H 8.431 8.431 8.734 -0.303 RESID 78 (T): N 116.767 116.767 120.338 -3.571 RESID 78 (T): HA 4.849 4.849 4.612 0.237 RESID 78 (T): C 173.211 173.211 172.627 0.584 RESID 78 (T): CA 61.343 61.343 61.370 -0.028 RESID 78 (T): CB 71.627 71.627 70.675 0.952 RESID 78 (T): H 8.135 8.135 8.135 -0.000 RESID 79 (Y): N 127.950 127.950 128.636 -0.686 RESID 79 (Y): HA 4.629 4.629 4.725 -0.096 RESID 79 (Y): C 174.921 174.921 174.961 -0.040 RESID 79 (Y): CA 57.506 57.506 56.955 0.551 RESID 79 (Y): CB 40.572 40.572 41.120 -0.548 RESID 79 (Y): H 9.136 9.136 8.776 0.360 RESID 80 (G): N 118.393 118.393 115.814 2.579 RESID 80 (G): C 174.902 174.902 174.270 0.632 RESID 80 (G): CA 46.869 46.869 46.254 0.615 RESID 80 (G): H 8.786 8.786 8.071 0.715 RESID 81 (S): N 113.872 113.872 118.548 -4.676 RESID 81 (S): HA 4.348 4.348 4.616 -0.268 RESID 81 (S): C 173.279 173.279 173.667 -0.388 RESID 81 (S): CA 58.658 58.658 58.779 -0.121 RESID 81 (S): CB 63.490 63.490 64.113 -0.623 RESID 81 (S): H 7.878 7.878 8.225 -0.347 RESID 82 (V): N 124.320 124.320 123.725 0.595 RESID 82 (V): HA 4.249 4.249 4.323 -0.074 RESID 82 (V): C 173.455 173.455 173.897 -0.442 RESID 82 (V): CA 61.652 61.652 61.792 -0.140 RESID 82 (V): CB 33.466 33.466 35.108 -1.642 RESID 82 (V): H 7.845 7.845 7.981 -0.136 RESID 83 (S): N 119.056 119.056 120.447 -1.391 RESID 83 (S): HA 5.507 5.507 5.015 0.492 RESID 83 (S): C 173.841 173.841 173.473 0.368 RESID 83 (S): CA 56.624 56.624 56.713 -0.089 RESID 83 (S): CB 66.733 66.733 66.678 0.055 RESID 83 (S): H 8.549 8.549 8.369 0.180 RESID 84 (G): N 111.431 111.431 109.421 2.010 RESID 84 (G): C 171.253 171.253 172.443 -1.190 RESID 84 (G): CA 44.283 44.283 44.306 -0.023 RESID 84 (G): H 8.957 8.957 8.567 0.390 RESID 85 (N): N 114.909 114.909 120.166 -5.257 RESID 85 (N): HA 5.899 5.899 5.211 0.688 RESID 85 (N): C 174.553 174.553 174.591 -0.038 RESID 85 (N): CA 52.794 52.794 51.813 0.981 RESID 85 (N): CB 43.146 43.146 41.433 1.713 RESID 85 (N): H 8.752 8.752 8.432 0.320 RESID 86 (T): N 114.501 114.501 116.289 -1.788 RESID 86 (T): HA 4.677 4.677 4.615 0.062 RESID 86 (T): C 170.890 170.890 172.805 -1.915 RESID 86 (T): CA 61.715 61.715 60.916 0.799 RESID 86 (T): CB 70.636 70.636 69.968 0.668 RESID 86 (T): H 8.922 8.922 8.323 0.599 RESID 87 (I): N 125.857 125.857 124.108 1.749 RESID 87 (I): HA 4.542 4.542 4.355 0.187 RESID 87 (I): C 175.495 175.495 175.337 0.158 RESID 87 (I): CA 61.243 61.243 59.383 1.860 RESID 87 (I): CB 39.423 39.423 38.054 1.369 RESID 87 (I): H 8.020 8.020 8.387 -0.367 RESID 88 (L): N 129.304 129.304 128.407 0.897 RESID 88 (L): HA 4.683 4.683 4.704 -0.021 RESID 88 (L): C 174.979 174.979 176.037 -1.058 RESID 88 (L): CA 53.738 53.738 53.599 0.139 RESID 88 (L): CB 45.636 45.636 44.765 0.871 RESID 88 (L): H 8.797 8.797 8.275 0.522 RESID 89 (T): N 117.751 117.751 117.439 0.312 RESID 89 (T): HA 4.749 4.749 4.672 0.077 RESID 89 (T): C 173.269 173.269 173.502 -0.233 RESID 89 (T): CA 62.794 62.794 61.106 1.688 RESID 89 (T): CB 70.202 70.202 71.056 -0.854 RESID 89 (T): H 7.882 7.882 9.117 -1.236 RESID 90 (V): N 127.485 127.485 126.044 1.441 RESID 90 (V): HA 4.837 4.837 4.343 0.494 RESID 90 (V): C 176.460 176.460 175.131 1.329 RESID 90 (V): CA 60.411 60.411 61.922 -1.510 RESID 90 (V): CB 31.659 31.659 30.959 0.700 RESID 90 (V): H 9.139 9.139 8.539 0.600 RESID 91 (N): N 126.674 126.674 125.663 1.011 RESID 91 (N): HA 4.839 4.839 4.894 -0.055 RESID 91 (N): C 174.311 174.311 174.375 -0.064 RESID 91 (N): CA 52.779 52.779 51.500 1.279 RESID 91 (N): CB 40.777 40.777 42.479 -1.702 RESID 91 (N): H 8.992 8.992 8.127 0.865 RESID 92 (K): N 122.622 122.622 121.713 0.909 RESID 92 (K): HA 4.418 4.418 4.400 0.018 RESID 92 (K): C 176.757 176.757 176.467 0.290 RESID 92 (K): CA 56.470 56.470 56.872 -0.402 RESID 92 (K): CB 33.302 33.302 32.952 0.350 RESID 92 (K): H 8.556 8.556 8.478 0.078 RESID 93 (T): N 119.358 119.358 117.287 2.071 RESID 93 (T): HA 4.315 4.315 4.306 0.009 RESID 93 (T): C 174.018 174.018 174.366 -0.348 RESID 93 (T): CA 62.060 62.060 63.077 -1.017 RESID 93 (T): CB 69.715 69.715 69.266 0.448 RESID 93 (T): H 8.439 8.439 7.973 0.466 RESID 94 (D): N 124.142 124.142 120.893 3.249 RESID 94 (D): HA 4.665 4.665 4.502 0.163 RESID 94 (D): C 175.464 175.464 174.919 0.545 RESID 94 (D): CA 54.515 54.515 55.688 -1.173 RESID 94 (D): CB 41.117 41.117 40.229 0.888 RESID 94 (D): H 8.583 8.583 8.594 -0.011 N HA C CA CB H RESID 4 (T): 1.867 -0.021 1.057 -0.514 -0.079 0.052 RESID 5 (L): 2.826 -0.716 -0.977 1.484 -1.595 0.339 RESID 6 (S): 0.153 0.159 -0.697 -0.468 0.072 0.551 RESID 7 (S): -0.302 -0.274 -0.401 0.232 0.195 0.319 RESID 8 (I): 3.668 -0.350 -0.468 0.697 1.679 0.476 RESID 9 (S): 1.978 0.047 0.029 -0.230 -0.479 -0.244 RESID 10 (I): 2.409 0.838 -0.995 0.038 1.561 0.345 RESID 11 (S): -0.793 -0.201 -3.102 -0.973 1.004 0.170 RESID 12 (P): ----- 0.337 -0.338 -2.535 2.750 ----- RESID 13 (I): -1.182 0.137 0.288 0.523 0.068 -0.083 RESID 14 (N): -1.285 0.350 0.779 -1.616 -1.127 -0.059 RESID 15 (T): -1.260 0.131 0.692 -0.772 -0.207 0.508 RESID 16 (N): -6.108 0.360 1.059 -0.250 -1.065 -0.121 RESID 17 (I): -2.288 0.360 0.663 -0.947 0.901 0.928 RESID 18 (N): -0.480 0.515 2.004 -0.126 -1.661 -0.068 RESID 19 (T): ----- ----- 0.760 -0.930 -0.595 ----- RESID 20 (T): 1.735 0.420 0.353 -0.182 2.069 -0.185 RESID 21 (V): 2.136 0.040 0.574 1.022 ----- 0.529 RESID 22 (S): ----- 0.442 -0.232 0.536 -0.356 ----- RESID 23 (K): 0.142 0.055 -0.164 0.041 1.511 1.396 RESID 24 (Q): 3.587 -0.775 -0.934 2.101 -1.641 0.470 RESID 25 (F): 9.371 0.478 0.851 1.742 0.560 1.331 RESID 26 (F): -3.885 0.360 0.472 0.444 0.381 1.359 RESID 27 (A): -0.530 0.139 -0.591 -0.770 0.373 -0.689 RESID 28 (V): -1.562 0.089 2.095 0.622 0.364 0.054 RESID 29 (G): 4.051 ----- -0.650 1.561 ----- 1.495 RESID 30 (T): -0.211 -0.245 0.230 0.883 -1.780 0.421 RESID 31 (Y): 1.204 -0.045 1.484 0.664 1.096 -0.002 RESID 32 (S): 0.282 -0.134 -1.046 0.758 -0.495 1.060 RESID 33 (D): -0.229 0.003 0.147 -1.377 0.217 -0.353 RESID 34 (G): 0.217 ----- 0.482 -0.448 ----- -0.019 RESID 35 (T): -3.050 -0.073 -0.406 -0.075 1.183 0.134 RESID 36 (K): -5.912 0.489 1.368 -0.655 1.287 -0.127 RESID 37 (A): -4.154 0.098 0.656 -0.466 1.771 0.369 RESID 38 (D): -0.001 -0.161 -0.300 0.620 -0.239 0.454 RESID 39 (L): 3.540 0.223 -0.136 -0.601 2.172 0.791 RESID 40 (T): 6.138 0.163 -1.699 1.670 0.450 0.521 RESID 41 (S): -2.898 -0.107 -0.486 0.228 0.211 0.079 RESID 42 (S): -1.330 -0.013 0.208 0.279 0.248 -0.161 RESID 43 (V): -4.134 -0.523 -0.615 0.769 -0.532 -0.770 RESID 44 (T): -4.622 -0.275 1.002 0.092 -0.283 0.925 RESID 45 (W): 5.373 0.414 0.300 0.489 0.834 0.804 RESID 46 (S): -1.103 -0.251 -1.533 0.592 0.045 1.520 RESID 47 (S): -7.924 0.146 0.311 -2.906 0.818 0.006 RESID 48 (S): 1.987 0.028 -0.960 -0.532 -0.550 1.322 RESID 49 (N): -3.545 0.090 0.880 0.397 1.511 0.191 RESID 50 (Q): ----- 0.128 -2.196 -0.829 -0.503 ----- RESID 51 (S): -1.711 -0.018 -2.128 -0.936 -0.551 -0.317 RESID 52 (Q): -2.750 -0.014 2.920 0.758 0.414 -0.963 RESID 53 (A): -0.354 0.105 -0.827 0.478 -0.102 1.121 RESID 54 (K): 0.105 0.105 -0.872 -1.434 -0.504 0.430 RESID 55 (V): -4.144 0.349 -3.182 -3.635 2.373 0.222 RESID 56 (S): -5.501 -0.314 1.304 -0.368 -0.207 -0.762 RESID 57 (N): 2.156 0.339 0.175 0.757 1.048 0.821 RESID 58 (A): 2.278 -0.163 0.537 0.762 -1.014 -0.408 RESID 59 (S): 2.114 0.669 -0.091 0.917 0.183 0.164 RESID 60 (E): -1.452 -0.016 0.150 0.623 0.130 0.601 RESID 61 (T): -0.811 0.518 -1.637 -2.234 0.235 -0.253 RESID 62 (K): -0.096 -0.424 1.639 0.126 0.577 -0.755 RESID 63 (G): 1.944 ----- -0.283 0.153 ----- -0.592 RESID 64 (L): -0.225 -0.299 2.126 1.978 -1.536 0.139 RESID 65 (V): 9.423 0.228 0.346 0.319 -2.397 1.131 RESID 66 (T): -1.095 0.210 0.986 -0.598 0.951 0.713 RESID 67 (G): -0.133 ----- -1.941 2.375 ----- 0.909 RESID 68 (I): 0.374 0.266 -1.145 -2.363 0.568 0.907 RESID 69 (A): 1.968 -0.082 -1.407 -0.653 1.944 0.794 RESID 70 (S): -8.207 -0.642 0.317 1.393 -1.504 0.042 RESID 71 (G): 1.129 ----- -2.633 -0.850 ----- -0.400 RESID 72 (N): -2.920 -0.491 -1.698 0.514 -0.652 -0.009 RESID 73 (P): ----- ----- -2.297 0.639 -0.586 ----- RESID 74 (T): -3.155 -0.281 0.260 -0.403 -0.355 0.799 RESID 75 (I): ----- -0.123 ----- 3.075 -1.369 ----- RESID 76 (I): -0.717 0.180 -0.622 0.558 0.819 0.466 RESID 77 (A): -4.451 -0.388 -0.323 0.025 0.667 -0.303 RESID 78 (T): -3.571 0.237 0.584 -0.028 0.952 -0.000 RESID 79 (Y): -0.686 -0.096 -0.040 0.551 -0.548 0.360 RESID 80 (G): 2.579 ----- 0.632 0.615 ----- 0.715 RESID 81 (S): -4.676 -0.268 -0.388 -0.121 -0.623 -0.347 RESID 82 (V): 0.595 -0.074 -0.442 -0.140 -1.642 -0.136 RESID 83 (S): -1.391 0.492 0.368 -0.089 0.055 0.180 RESID 84 (G): 2.010 ----- -1.190 -0.023 ----- 0.390 RESID 85 (N): -5.257 0.688 -0.038 0.981 1.713 0.320 RESID 86 (T): -1.788 0.062 -1.915 0.799 0.668 0.599 RESID 87 (I): 1.749 0.187 0.158 1.860 1.369 -0.367 RESID 88 (L): 0.897 -0.021 -1.058 0.139 0.871 0.522 RESID 89 (T): 0.312 0.077 -0.233 1.688 -0.854 -1.236 RESID 90 (V): 1.441 0.494 1.329 -1.510 0.700 0.600 RESID 91 (N): 1.011 -0.055 -0.064 1.279 -1.702 0.865 RESID 92 (K): 0.909 0.018 0.290 -0.402 0.350 0.078 RESID 93 (T): 2.071 0.009 -0.348 -1.017 0.448 0.466 RESID 94 (D): 3.249 0.163 0.545 -1.173 0.888 -0.011 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 86 Average Difference: 0.255 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 97 Average Difference: -0.006 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 91 Average Difference: 0.128 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 92 Average Difference: -0.059 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 84 Average Difference: -0.177 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 86 Average Difference: -0.275 +/- 0.580 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 125.575 -1.765 RESID 3 (A): HA 4.209 4.209 4.336 -0.127 RESID 3 (A): C 177.476 177.476 177.620 -0.144 RESID 3 (A): CA 52.450 52.450 51.960 0.490 RESID 3 (A): CB 19.517 19.517 19.675 -0.158 RESID 3 (A): H 8.387 8.387 8.079 0.308 RESID 4 (T): N 113.060 113.060 113.876 -0.816 RESID 4 (T): HA 4.621 4.621 4.527 0.094 RESID 4 (T): C 174.426 174.426 173.595 0.831 RESID 4 (T): CA 60.020 60.020 60.844 -0.824 RESID 4 (T): CB 71.041 71.041 70.450 0.591 RESID 4 (T): H 8.593 8.593 8.625 -0.032 RESID 5 (L): N 125.889 125.889 122.869 3.020 RESID 5 (L): HA 3.436 3.436 4.295 -0.859 RESID 5 (L): C 175.432 175.432 177.313 -1.881 RESID 5 (L): CA 56.191 56.191 54.977 1.214 RESID 5 (L): CB 41.259 41.259 41.678 -0.419 RESID 5 (L): H 8.888 8.888 8.490 0.398 RESID 6 (S): N 123.564 123.564 121.419 2.145 RESID 6 (S): HA 4.574 4.574 4.403 0.171 RESID 6 (S): C 174.217 174.217 174.833 -0.616 RESID 6 (S): CA 59.688 59.688 60.211 -0.522 RESID 6 (S): CB 64.300 64.300 64.126 0.174 RESID 6 (S): H 9.155 9.155 8.973 0.182 RESID 7 (S): N 112.212 112.212 113.033 -0.821 RESID 7 (S): HA 4.499 4.499 4.654 -0.155 RESID 7 (S): C 171.592 171.592 172.148 -0.556 RESID 7 (S): CA 57.676 57.676 57.588 0.088 RESID 7 (S): CB 64.795 64.795 64.704 0.091 RESID 7 (S): H 7.913 7.913 7.659 0.254 RESID 8 (I): N 120.132 120.132 120.911 -0.779 RESID 8 (I): HA 4.661 4.661 4.330 0.331 RESID 8 (I): C 174.094 174.094 174.827 -0.733 RESID 8 (I): CA 60.317 60.317 60.216 0.101 RESID 8 (I): CB 42.926 42.926 40.062 2.864 RESID 8 (I): H 8.628 8.628 8.234 0.394 RESID 9 (S): N 120.939 120.939 124.077 -3.138 RESID 9 (S): HA 4.907 4.907 4.920 -0.013 RESID 9 (S): C 173.176 173.176 172.775 0.401 RESID 9 (S): CA 56.291 56.291 56.729 -0.438 RESID 9 (S): CB 65.325 65.325 66.337 -1.012 RESID 9 (S): H 8.761 8.761 8.713 0.048 RESID 10 (I): N 126.047 126.047 123.052 2.995 RESID 10 (I): HA 5.477 5.477 4.697 0.780 RESID 10 (I): C 175.259 175.259 175.746 -0.487 RESID 10 (I): CA 59.092 59.092 60.476 -1.384 RESID 10 (I): CB 39.842 39.842 41.181 -1.339 RESID 10 (I): H 8.852 8.852 8.479 0.373 RESID 11 (S): N 122.938 122.938 123.568 -0.630 RESID 11 (S): HA 4.704 4.704 5.032 -0.328 RESID 11 (S): C 170.288 170.288 173.011 -2.723 RESID 11 (S): CA 55.401 55.401 56.519 -1.118 RESID 11 (S): CB 65.248 65.248 62.596 2.652 RESID 11 (S): H 9.108 9.108 9.223 -0.115 RESID 12 (P): HA 4.697 4.697 4.291 0.406 RESID 12 (P): C 175.467 175.467 176.005 -0.538 RESID 12 (P): CA 61.456 61.456 64.186 -2.731 RESID 12 (P): CB 34.906 34.906 31.907 2.999 RESID 13 (I): N 118.003 118.003 119.287 -1.284 RESID 13 (I): HA 4.351 4.351 4.024 0.327 RESID 13 (I): C 176.535 176.535 177.109 -0.574 RESID 13 (I): CA 61.092 61.092 61.147 -0.055 RESID 13 (I): CB 39.233 39.233 39.197 0.036 RESID 13 (I): H 8.233 8.233 7.929 0.304 RESID 14 (N): N 122.727 122.727 122.366 0.361 RESID 14 (N): HA 4.776 4.776 4.595 0.181 RESID 14 (N): C 175.286 175.286 175.454 -0.168 RESID 14 (N): CA 53.586 53.586 55.309 -1.723 RESID 14 (N): CB 37.496 37.496 38.865 -1.369 RESID 14 (N): H 8.501 8.501 8.557 -0.056 RESID 15 (T): N 114.899 114.899 114.564 0.335 RESID 15 (T): HA 4.587 4.587 4.534 0.053 RESID 15 (T): C 173.339 173.339 172.537 0.802 RESID 15 (T): CA 61.059 61.059 61.540 -0.481 RESID 15 (T): CB 69.683 69.683 67.577 2.106 RESID 15 (T): H 8.878 8.878 8.234 0.644 RESID 16 (N): N 119.994 119.994 125.461 -5.467 RESID 16 (N): HA 5.814 5.814 5.267 0.547 RESID 16 (N): C 173.995 173.995 173.575 0.420 RESID 16 (N): CA 52.386 52.386 52.731 -0.345 RESID 16 (N): CB 41.379 41.379 42.484 -1.105 RESID 16 (N): H 8.293 8.293 8.413 -0.120 RESID 17 (I): N 118.356 118.356 120.773 -2.417 RESID 17 (I): HA 4.723 4.723 4.325 0.398 RESID 17 (I): C 173.556 173.556 173.364 0.192 RESID 17 (I): CA 59.491 59.491 59.773 -0.282 RESID 17 (I): CB 42.437 42.437 42.458 -0.021 RESID 17 (I): H 8.962 8.962 8.195 0.767 RESID 18 (N): N 122.798 122.798 122.167 0.631 RESID 18 (N): HA 5.539 5.539 5.070 0.469 RESID 18 (N): C 176.607 176.607 174.701 1.906 RESID 18 (N): CA 51.292 51.292 51.567 -0.275 RESID 18 (N): CB 39.343 39.343 40.511 -1.169 RESID 18 (N): H 8.404 8.404 8.264 0.140 RESID 19 (T): C 175.737 175.737 174.621 1.116 RESID 19 (T): CA 62.695 62.695 63.651 -0.956 RESID 19 (T): CB 68.758 68.758 68.202 0.556 RESID 20 (T): N 113.750 113.750 114.703 -0.953 RESID 20 (T): HA 4.281 4.281 3.831 0.450 RESID 20 (T): C 173.630 173.630 173.048 0.582 RESID 20 (T): CA 64.559 64.559 63.119 1.440 RESID 20 (T): CB 69.925 69.925 67.737 2.188 RESID 20 (T): H 8.400 8.400 8.381 0.019 RESID 21 (V): N 124.237 124.237 121.325 2.912 RESID 21 (V): HA 4.248 4.248 4.242 0.006 RESID 21 (V): C 175.464 175.464 175.352 0.112 RESID 21 (V): CA 62.273 62.273 60.798 1.475 RESID 21 (V): H 7.953 7.953 7.695 0.258 RESID 22 (S): HA 5.542 5.542 4.672 0.870 RESID 22 (S): C 173.145 173.145 173.801 -0.656 RESID 22 (S): CA 58.153 58.153 58.187 -0.034 RESID 22 (S): CB 64.768 64.768 63.806 0.962 RESID 23 (K): N 124.177 124.177 125.539 -1.362 RESID 23 (K): HA 4.510 4.510 4.437 0.073 RESID 23 (K): C 173.847 173.847 173.924 -0.077 RESID 23 (K): CA 54.951 54.951 55.154 -0.203 RESID 23 (K): CB 36.916 36.916 34.701 2.215 RESID 23 (K): H 9.372 9.372 8.750 0.622 RESID 24 (Q): N 128.777 128.777 126.742 2.035 RESID 24 (Q): HA 3.684 3.684 4.368 -0.684 RESID 24 (Q): C 173.229 173.229 173.884 -0.655 RESID 24 (Q): CA 56.128 56.128 53.728 2.400 RESID 24 (Q): CB 29.518 29.518 31.460 -1.942 RESID 24 (Q): H 8.742 8.742 8.310 0.432 RESID 25 (F): N 128.481 128.481 118.924 9.557 RESID 25 (F): HA 5.005 5.005 4.817 0.188 RESID 25 (F): C 174.268 174.268 173.433 0.835 RESID 25 (F): CA 56.358 56.358 53.998 2.360 RESID 25 (F): CB 40.833 40.833 40.850 -0.017 RESID 25 (F): H 7.728 7.728 6.454 1.274 RESID 26 (F): N 114.641 114.641 118.455 -3.814 RESID 26 (F): HA 5.527 5.527 4.975 0.552 RESID 26 (F): C 175.679 175.679 175.039 0.640 RESID 26 (F): CA 56.151 56.151 55.978 0.173 RESID 26 (F): CB 42.737 42.737 42.458 0.279 RESID 26 (F): H 9.354 9.354 7.923 1.431 RESID 27 (A): N 123.352 123.352 125.517 -2.165 RESID 27 (A): HA 5.205 5.205 5.048 0.157 RESID 27 (A): C 174.966 174.966 175.499 -0.533 RESID 27 (A): CA 49.946 49.946 50.677 -0.731 RESID 27 (A): CB 21.890 21.890 21.336 0.554 RESID 27 (A): H 8.935 8.935 9.430 -0.495 RESID 28 (V): N 122.875 122.875 124.587 -1.712 RESID 28 (V): HA 4.667 4.667 4.855 -0.188 RESID 28 (V): C 177.371 177.371 175.069 2.302 RESID 28 (V): CA 61.214 61.214 60.813 0.401 RESID 28 (V): CB 34.295 34.295 35.095 -0.800 RESID 28 (V): H 8.933 8.933 8.724 0.209 RESID 29 (G): N 118.628 118.628 113.831 4.797 RESID 29 (G): C 171.637 171.637 172.671 -1.034 RESID 29 (G): CA 45.056 45.056 43.454 1.602 RESID 29 (G): H 9.852 9.852 8.284 1.568 RESID 30 (T): N 119.749 119.749 120.526 -0.777 RESID 30 (T): HA 5.033 5.033 5.057 -0.024 RESID 30 (T): C 173.854 173.854 173.710 0.144 RESID 30 (T): CA 62.384 62.384 61.966 0.418 RESID 30 (T): CB 69.631 69.631 70.488 -0.857 RESID 30 (T): H 8.632 8.632 7.937 0.695 RESID 31 (Y): N 126.778 126.778 126.508 0.270 RESID 31 (Y): HA 5.019 5.019 4.886 0.133 RESID 31 (Y): C 179.438 179.438 178.140 1.298 RESID 31 (Y): CA 58.012 58.012 57.951 0.061 RESID 31 (Y): CB 40.870 40.870 39.361 1.509 RESID 31 (Y): H 9.411 9.411 9.006 0.405 RESID 32 (S): N 118.249 118.249 118.786 -0.537 RESID 32 (S): HA 4.112 4.112 4.231 -0.119 RESID 32 (S): C 174.175 174.175 175.314 -1.139 RESID 32 (S): CA 61.407 61.407 60.806 0.601 RESID 32 (S): CB 62.779 62.779 63.232 -0.453 RESID 32 (S): H 9.767 9.767 8.631 1.136 RESID 33 (D): N 119.614 119.614 120.473 -0.859 RESID 33 (D): HA 4.734 4.734 4.656 0.078 RESID 33 (D): C 177.097 177.097 177.129 -0.032 RESID 33 (D): CA 52.676 52.676 54.354 -1.678 RESID 33 (D): CB 40.521 40.521 40.158 0.363 RESID 33 (D): H 7.702 7.702 8.034 -0.332 RESID 34 (G): N 108.749 108.749 107.301 1.448 RESID 34 (G): C 174.828 174.828 174.524 0.304 RESID 34 (G): CA 45.293 45.293 45.430 -0.137 RESID 34 (G): H 8.420 8.420 8.454 -0.034 RESID 35 (T): N 113.544 113.544 115.908 -2.364 RESID 35 (T): HA 4.297 4.297 4.430 -0.133 RESID 35 (T): C 173.074 173.074 173.407 -0.333 RESID 35 (T): CA 62.762 62.762 62.113 0.649 RESID 35 (T): CB 71.079 71.079 70.170 0.909 RESID 35 (T): H 7.863 7.863 7.749 0.114 RESID 36 (K): N 118.248 118.248 121.499 -3.251 RESID 36 (K): HA 5.927 5.927 5.240 0.687 RESID 36 (K): C 176.847 176.847 175.296 1.551 RESID 36 (K): CA 54.531 54.531 55.172 -0.641 RESID 36 (K): CB 36.923 36.923 36.078 0.845 RESID 36 (K): H 8.374 8.374 8.429 -0.055 RESID 37 (A): N 121.621 121.621 124.470 -2.849 RESID 37 (A): HA 4.668 4.668 4.567 0.101 RESID 37 (A): C 175.556 175.556 174.612 0.944 RESID 37 (A): CA 51.377 51.377 51.803 -0.426 RESID 37 (A): CB 23.537 23.537 21.867 1.670 RESID 37 (A): H 8.892 8.892 8.446 0.446 RESID 38 (D): N 121.602 121.602 120.674 0.928 RESID 38 (D): HA 4.860 4.860 4.801 0.059 RESID 38 (D): C 176.487 176.487 176.583 -0.096 RESID 38 (D): CA 55.234 55.234 54.284 0.950 RESID 38 (D): CB 40.775 40.775 41.023 -0.248 RESID 38 (D): H 8.983 8.983 8.495 0.488 RESID 39 (L): N 128.342 128.342 126.811 1.531 RESID 39 (L): HA 4.861 4.861 4.635 0.226 RESID 39 (L): C 177.565 177.565 177.929 -0.364 RESID 39 (L): CA 53.590 53.590 54.381 -0.791 RESID 39 (L): CB 43.933 43.933 42.005 1.928 RESID 39 (L): H 9.218 9.218 8.783 0.435 RESID 40 (T): N 122.567 122.567 117.440 5.127 RESID 40 (T): HA 4.526 4.526 4.373 0.153 RESID 40 (T): C 174.562 174.562 176.780 -2.218 RESID 40 (T): CA 69.870 69.870 67.582 2.288 RESID 40 (T): CB 69.268 69.268 68.428 0.840 RESID 40 (T): H 8.983 8.983 9.526 -0.543 RESID 41 (S): N 109.895 109.895 111.725 -1.830 RESID 41 (S): HA 4.465 4.465 4.555 -0.090 RESID 41 (S): C 174.686 174.686 175.289 -0.603 RESID 41 (S): CA 59.960 59.960 59.770 0.190 RESID 41 (S): CB 63.643 63.643 63.564 0.079 RESID 41 (S): H 8.749 8.749 8.475 0.274 RESID 42 (S): N 117.037 117.037 116.943 0.094 RESID 42 (S): HA 4.706 4.706 4.670 0.036 RESID 42 (S): C 175.240 175.240 175.372 -0.132 RESID 42 (S): CA 59.742 59.742 58.995 0.747 RESID 42 (S): CB 64.724 64.724 64.586 0.138 RESID 42 (S): H 8.056 8.056 8.086 -0.030 RESID 43 (V): N 113.914 113.914 118.599 -4.685 RESID 43 (V): HA 4.312 4.312 4.722 -0.410 RESID 43 (V): C 174.501 174.501 174.774 -0.273 RESID 43 (V): CA 61.072 61.072 60.719 0.353 RESID 43 (V): CB 32.398 32.398 33.740 -1.342 RESID 43 (V): H 7.498 7.498 8.104 -0.606 RESID 44 (T): N 116.194 116.194 120.621 -4.427 RESID 44 (T): HA 4.515 4.515 4.759 -0.244 RESID 44 (T): C 175.110 175.110 173.967 1.143 RESID 44 (T): CA 62.468 62.468 62.128 0.340 RESID 44 (T): CB 69.914 69.914 70.398 -0.484 RESID 44 (T): H 9.020 9.020 8.110 0.910 RESID 45 (W): N 133.716 133.716 127.974 5.742 RESID 45 (W): HA 5.384 5.384 4.869 0.515 RESID 45 (W): C 176.565 176.565 176.199 0.366 RESID 45 (W): CA 56.734 56.734 56.765 -0.031 RESID 45 (W): CB 31.495 31.495 30.607 0.888 RESID 45 (W): H 9.667 9.667 8.886 0.781 RESID 46 (S): N 117.142 117.142 117.553 -0.411 RESID 46 (S): HA 4.620 4.620 4.857 -0.237 RESID 46 (S): C 171.333 171.333 172.414 -1.081 RESID 46 (S): CA 58.013 58.013 56.899 1.114 RESID 46 (S): CB 65.605 65.605 65.966 -0.361 RESID 46 (S): H 10.001 10.001 8.273 1.728 RESID 47 (S): N 112.791 112.791 116.574 -3.783 RESID 47 (S): HA 5.530 5.530 5.125 0.406 RESID 47 (S): C 176.141 176.141 175.020 1.121 RESID 47 (S): CA 53.591 53.591 55.721 -2.130 RESID 47 (S): CB 66.167 66.167 65.050 1.117 RESID 47 (S): H 8.594 8.594 8.520 0.074 RESID 48 (S): N 122.562 122.562 120.444 2.118 RESID 48 (S): HA 4.289 4.289 4.352 -0.063 RESID 48 (S): C 174.767 174.767 175.549 -0.782 RESID 48 (S): CA 60.419 60.419 60.647 -0.228 RESID 48 (S): CB 62.630 62.630 63.452 -0.822 RESID 48 (S): H 9.685 9.685 8.563 1.122 RESID 49 (N): N 118.253 118.253 122.388 -4.135 RESID 49 (N): HA 4.733 4.733 4.791 -0.058 RESID 49 (N): C 175.845 175.845 174.829 1.016 RESID 49 (N): CA 53.566 53.566 53.130 0.436 RESID 49 (N): CB 38.084 38.084 37.562 0.522 RESID 49 (N): H 8.006 8.006 7.818 0.188 RESID 50 (Q): HA 4.544 4.544 4.327 0.217 RESID 50 (Q): C 175.944 175.944 177.247 -1.303 RESID 50 (Q): CA 57.462 57.462 58.369 -0.907 RESID 50 (Q): CB 28.913 28.913 28.561 0.352 RESID 51 (S): N 113.229 113.229 113.242 -0.013 RESID 51 (S): HA 4.302 4.302 4.296 0.006 RESID 51 (S): C 173.524 173.524 175.566 -2.042 RESID 51 (S): CA 59.973 59.973 60.606 -0.633 RESID 51 (S): CB 62.832 62.832 63.219 -0.387 RESID 51 (S): H 8.205 8.205 8.537 -0.332 RESID 52 (Q): N 116.510 116.510 118.540 -2.030 RESID 52 (Q): HA 4.558 4.558 4.453 0.105 RESID 52 (Q): C 176.697 176.697 173.865 2.832 RESID 52 (Q): CA 56.116 56.116 55.874 0.242 RESID 52 (Q): CB 29.584 29.584 29.850 -0.266 RESID 52 (Q): H 7.277 7.277 8.354 -1.077 RESID 53 (A): N 119.325 119.325 119.139 0.186 RESID 53 (A): HA 4.908 4.908 4.701 0.207 RESID 53 (A): C 174.225 174.225 175.016 -0.791 RESID 53 (A): CA 52.378 52.378 51.630 0.748 RESID 53 (A): CB 22.096 22.096 22.205 -0.109 RESID 53 (A): H 8.150 8.150 7.410 0.740 RESID 54 (K): N 120.764 120.764 121.255 -0.491 RESID 54 (K): HA 4.909 4.909 4.809 0.100 RESID 54 (K): C 173.892 173.892 174.569 -0.677 RESID 54 (K): CA 53.762 53.762 55.323 -1.561 RESID 54 (K): CB 36.108 36.108 36.552 -0.444 RESID 54 (K): H 8.397 8.397 8.010 0.387 RESID 55 (V): N 118.409 118.409 124.781 -6.372 RESID 55 (V): HA 4.933 4.933 4.480 0.453 RESID 55 (V): C 172.770 172.770 174.776 -2.006 RESID 55 (V): CA 58.070 58.070 61.017 -2.947 RESID 55 (V): CB 34.874 34.874 32.679 2.195 RESID 55 (V): H 8.748 8.748 8.794 -0.046 RESID 56 (S): N 119.976 119.976 125.041 -5.065 RESID 56 (S): HA 4.364 4.364 4.758 -0.394 RESID 56 (S): C 174.635 174.635 172.803 1.832 RESID 56 (S): CA 57.399 57.399 57.830 -0.431 RESID 56 (S): CB 63.633 63.633 64.210 -0.577 RESID 56 (S): H 7.851 7.851 8.602 -0.751 RESID 57 (N): N 124.627 124.627 122.392 2.235 RESID 57 (N): HA 5.257 5.257 4.945 0.312 RESID 57 (N): C 174.450 174.450 174.128 0.322 RESID 57 (N): CA 53.388 53.388 52.400 0.988 RESID 57 (N): CB 41.530 41.530 39.878 1.652 RESID 57 (N): H 9.190 9.190 8.320 0.870 RESID 58 (A): N 127.007 127.007 124.797 2.210 RESID 58 (A): HA 4.338 4.338 4.487 -0.149 RESID 58 (A): C 178.628 178.628 177.977 0.651 RESID 58 (A): CA 52.228 52.228 51.378 0.850 RESID 58 (A): CB 18.910 18.910 20.229 -1.319 RESID 58 (A): H 8.121 8.121 8.483 -0.362 RESID 59 (S): N 116.407 116.407 114.156 2.251 RESID 59 (S): HA 4.888 4.888 4.227 0.661 RESID 59 (S): C 176.729 176.729 177.136 -0.407 RESID 59 (S): CA 62.500 62.500 61.755 0.745 RESID 59 (S): CB 63.113 63.113 62.983 0.131 RESID 59 (S): H 8.767 8.767 8.566 0.201 RESID 60 (E): N 117.093 117.093 118.926 -1.833 RESID 60 (E): HA 4.232 4.232 4.240 -0.008 RESID 60 (E): C 177.467 177.467 177.330 0.137 RESID 60 (E): CA 58.716 58.716 58.223 0.493 RESID 60 (E): CB 29.611 29.611 29.486 0.125 RESID 60 (E): H 9.190 9.190 8.563 0.627 RESID 61 (T): N 107.270 107.270 107.922 -0.652 RESID 61 (T): HA 4.820 4.820 4.348 0.472 RESID 61 (T): C 173.068 173.068 174.551 -1.483 RESID 61 (T): CA 59.191 59.191 61.227 -2.036 RESID 61 (T): CB 69.219 69.219 68.940 0.279 RESID 61 (T): H 7.369 7.369 7.627 -0.258 RESID 62 (K): N 122.917 122.917 122.898 0.019 RESID 62 (K): HA 3.686 3.686 4.163 -0.477 RESID 62 (K): C 178.225 178.225 176.819 1.406 RESID 62 (K): CA 58.121 58.121 58.081 0.040 RESID 62 (K): CB 33.290 33.290 32.583 0.707 RESID 62 (K): H 6.924 6.924 7.436 -0.512 RESID 63 (G): N 111.784 111.784 110.030 1.754 RESID 63 (G): C 171.831 171.831 172.287 -0.456 RESID 63 (G): CA 44.355 44.355 44.274 0.081 RESID 63 (G): H 7.966 7.966 8.545 -0.579 RESID 64 (L): N 120.854 120.854 120.672 0.182 RESID 64 (L): HA 4.060 4.060 4.407 -0.347 RESID 64 (L): C 176.666 176.666 174.173 2.493 RESID 64 (L): CA 55.563 55.563 53.689 1.874 RESID 64 (L): CB 43.073 43.073 42.852 0.221 RESID 64 (L): H 7.785 7.785 7.735 0.050 RESID 65 (V): N 135.184 135.184 126.410 8.774 RESID 65 (V): HA 4.636 4.636 4.406 0.230 RESID 65 (V): C 174.956 174.956 174.723 0.233 RESID 65 (V): CA 61.323 61.323 60.969 0.354 RESID 65 (V): CB 32.996 32.996 35.859 -2.863 RESID 65 (V): H 8.973 8.973 8.142 0.831 RESID 66 (T): N 121.955 121.955 123.205 -1.250 RESID 66 (T): HA 4.774 4.774 4.657 0.117 RESID 66 (T): C 174.266 174.266 173.636 0.630 RESID 66 (T): CA 61.225 61.225 61.191 0.034 RESID 66 (T): CB 71.190 71.190 70.281 0.909 RESID 66 (T): H 8.947 8.947 8.232 0.715 RESID 67 (G): N 114.304 114.304 114.039 0.265 RESID 67 (G): C 172.326 172.326 174.517 -2.191 RESID 67 (G): CA 46.232 46.232 44.051 2.181 RESID 67 (G): H 9.201 9.201 8.159 1.042 RESID 68 (I): N 126.492 126.492 125.813 0.679 RESID 68 (I): HA 4.123 4.123 3.998 0.125 RESID 68 (I): C 175.021 175.021 175.970 -0.949 RESID 68 (I): CA 61.608 61.608 61.359 0.249 RESID 68 (I): CB 39.154 39.154 37.710 1.444 RESID 68 (I): H 8.927 8.927 7.934 0.993 RESID 69 (A): N 122.378 122.378 118.863 3.515 RESID 69 (A): HA 4.395 4.395 4.445 -0.050 RESID 69 (A): C 174.111 174.111 175.480 -1.369 RESID 69 (A): CA 51.859 51.859 52.582 -0.723 RESID 69 (A): CB 22.057 22.057 19.889 2.168 RESID 69 (A): H 8.413 8.413 7.536 0.877 RESID 70 (S): N 110.668 110.668 116.914 -6.246 RESID 70 (S): HA 4.013 4.013 4.573 -0.560 RESID 70 (S): C 174.180 174.180 174.087 0.093 RESID 70 (S): CA 58.620 58.620 57.461 1.159 RESID 70 (S): CB 64.114 64.114 64.921 -0.807 RESID 70 (S): H 8.109 8.109 7.724 0.385 RESID 71 (G): N 108.506 108.506 108.136 0.370 RESID 71 (G): C 170.868 170.868 173.342 -2.474 RESID 71 (G): CA 44.343 44.343 45.007 -0.664 RESID 71 (G): H 8.055 8.055 8.902 -0.847 RESID 72 (N): N 116.234 116.234 117.876 -1.642 RESID 72 (N): HA 4.892 4.892 5.428 -0.536 RESID 72 (N): C 171.109 171.109 172.768 -1.659 RESID 72 (N): CA 51.409 51.409 51.871 -0.462 RESID 72 (N): CB 39.972 39.972 40.744 -0.772 RESID 72 (N): H 8.238 8.238 8.318 -0.080 RESID 73 (P): C 173.522 173.522 175.783 -2.261 RESID 73 (P): CA 63.322 63.322 62.513 0.809 RESID 73 (P): CB 32.053 32.053 33.085 -1.032 RESID 74 (T): N 115.192 115.192 117.219 -2.027 RESID 74 (T): HA 4.399 4.399 4.705 -0.306 RESID 74 (T): C 173.467 173.467 173.619 -0.152 RESID 74 (T): CA 61.852 61.852 62.166 -0.314 RESID 74 (T): CB 70.609 70.609 70.890 -0.281 RESID 74 (T): H 8.775 8.775 8.048 0.727 RESID 75 (I): HA 4.883 4.883 4.719 0.164 RESID 75 (I): CA 61.787 61.787 59.842 1.945 RESID 75 (I): CB 36.867 36.867 39.228 -2.361 RESID 76 (I): N 126.694 126.694 128.242 -1.548 RESID 76 (I): HA 4.675 4.675 4.350 0.325 RESID 76 (I): C 173.870 173.870 174.534 -0.664 RESID 76 (I): CA 60.543 60.543 60.110 0.433 RESID 76 (I): CB 40.920 40.920 40.081 0.838 RESID 76 (I): H 8.982 8.982 7.881 1.101 RESID 77 (A): N 126.455 126.455 130.585 -4.130 RESID 77 (A): HA 4.499 4.499 5.052 -0.553 RESID 77 (A): C 175.857 175.857 176.062 -0.205 RESID 77 (A): CA 49.793 49.793 49.660 0.133 RESID 77 (A): CB 21.672 21.672 21.448 0.224 RESID 77 (A): H 8.431 8.431 8.638 -0.207 RESID 78 (T): N 116.767 116.767 119.784 -3.017 RESID 78 (T): HA 4.849 4.849 4.608 0.241 RESID 78 (T): C 173.211 173.211 172.523 0.688 RESID 78 (T): CA 61.343 61.343 61.532 -0.190 RESID 78 (T): CB 71.627 71.627 71.148 0.479 RESID 78 (T): H 8.135 8.135 8.161 -0.026 RESID 79 (Y): N 127.950 127.950 128.695 -0.745 RESID 79 (Y): HA 4.629 4.629 4.746 -0.117 RESID 79 (Y): C 174.921 174.921 174.956 -0.035 RESID 79 (Y): CA 57.506 57.506 56.809 0.698 RESID 79 (Y): CB 40.572 40.572 40.573 -0.001 RESID 79 (Y): H 9.136 9.136 8.879 0.257 RESID 80 (G): N 118.393 118.393 116.582 1.811 RESID 80 (G): C 174.902 174.902 174.553 0.349 RESID 80 (G): CA 46.869 46.869 46.399 0.470 RESID 80 (G): H 8.786 8.786 8.336 0.450 RESID 81 (S): N 113.872 113.872 118.456 -4.584 RESID 81 (S): HA 4.348 4.348 4.585 -0.237 RESID 81 (S): C 173.279 173.279 174.046 -0.767 RESID 81 (S): CA 58.658 58.658 58.262 0.396 RESID 81 (S): CB 63.490 63.490 63.859 -0.369 RESID 81 (S): H 7.878 7.878 8.285 -0.407 RESID 82 (V): N 124.320 124.320 123.781 0.539 RESID 82 (V): HA 4.249 4.249 4.386 -0.137 RESID 82 (V): C 173.455 173.455 174.057 -0.602 RESID 82 (V): CA 61.652 61.652 61.830 -0.178 RESID 82 (V): CB 33.466 33.466 34.660 -1.194 RESID 82 (V): H 7.845 7.845 7.853 -0.008 RESID 83 (S): N 119.056 119.056 121.096 -2.040 RESID 83 (S): HA 5.507 5.507 4.934 0.573 RESID 83 (S): C 173.841 173.841 173.244 0.597 RESID 83 (S): CA 56.624 56.624 56.965 -0.341 RESID 83 (S): CB 66.733 66.733 66.498 0.235 RESID 83 (S): H 8.549 8.549 8.473 0.076 RESID 84 (G): N 111.431 111.431 109.335 2.096 RESID 84 (G): C 171.253 171.253 172.524 -1.271 RESID 84 (G): CA 44.283 44.283 44.391 -0.108 RESID 84 (G): H 8.957 8.957 8.449 0.508 RESID 85 (N): N 114.909 114.909 120.990 -6.081 RESID 85 (N): HA 5.899 5.899 5.181 0.718 RESID 85 (N): C 174.553 174.553 174.803 -0.250 RESID 85 (N): CA 52.794 52.794 52.106 0.688 RESID 85 (N): CB 43.146 43.146 41.272 1.874 RESID 85 (N): H 8.752 8.752 8.470 0.282 RESID 86 (T): N 114.501 114.501 118.010 -3.509 RESID 86 (T): HA 4.677 4.677 4.610 0.067 RESID 86 (T): C 170.890 170.890 172.921 -2.031 RESID 86 (T): CA 61.715 61.715 61.136 0.579 RESID 86 (T): CB 70.636 70.636 71.762 -1.126 RESID 86 (T): H 8.922 8.922 8.549 0.373 RESID 87 (I): N 125.857 125.857 123.594 2.263 RESID 87 (I): HA 4.542 4.542 4.271 0.271 RESID 87 (I): C 175.495 175.495 174.853 0.642 RESID 87 (I): CA 61.243 61.243 59.208 2.035 RESID 87 (I): CB 39.423 39.423 37.818 1.605 RESID 87 (I): H 8.020 8.020 8.508 -0.488 RESID 88 (L): N 129.304 129.304 129.227 0.077 RESID 88 (L): HA 4.683 4.683 4.670 0.013 RESID 88 (L): C 174.979 174.979 176.242 -1.263 RESID 88 (L): CA 53.738 53.738 54.004 -0.266 RESID 88 (L): CB 45.636 45.636 44.538 1.098 RESID 88 (L): H 8.797 8.797 8.346 0.451 RESID 89 (T): N 117.751 117.751 119.170 -1.419 RESID 89 (T): HA 4.749 4.749 4.760 -0.011 RESID 89 (T): C 173.269 173.269 173.371 -0.102 RESID 89 (T): CA 62.794 62.794 61.056 1.738 RESID 89 (T): CB 70.202 70.202 70.764 -0.562 RESID 89 (T): H 7.882 7.882 9.230 -1.348 RESID 90 (V): N 127.485 127.485 125.218 2.267 RESID 90 (V): HA 4.837 4.837 4.077 0.760 RESID 90 (V): C 176.460 176.460 174.649 1.811 RESID 90 (V): CA 60.411 60.411 62.172 -1.761 RESID 90 (V): CB 31.659 31.659 31.209 0.450 RESID 90 (V): H 9.139 9.139 8.278 0.861 RESID 91 (N): N 126.674 126.674 126.488 0.186 RESID 91 (N): HA 4.839 4.839 4.849 -0.010 RESID 91 (N): C 174.311 174.311 173.781 0.530 RESID 91 (N): CA 52.779 52.779 52.022 0.757 RESID 91 (N): CB 40.777 40.777 41.601 -0.824 RESID 91 (N): H 8.992 8.992 8.319 0.673 RESID 92 (K): N 122.622 122.622 126.157 -3.535 RESID 92 (K): HA 4.418 4.418 4.533 -0.115 RESID 92 (K): C 176.757 176.757 177.326 -0.569 RESID 92 (K): CA 56.470 56.470 55.972 0.498 RESID 92 (K): CB 33.302 33.302 32.691 0.610 RESID 92 (K): H 8.556 8.556 8.677 -0.121 RESID 93 (T): N 119.358 119.358 118.536 0.822 RESID 93 (T): HA 4.315 4.315 4.107 0.208 RESID 93 (T): C 174.018 174.018 174.765 -0.747 RESID 93 (T): CA 62.060 62.060 63.612 -1.552 RESID 93 (T): CB 69.715 69.715 69.157 0.558 RESID 93 (T): H 8.439 8.439 8.864 -0.425 RESID 94 (D): N 124.142 124.142 123.055 1.087 RESID 94 (D): HA 4.665 4.665 4.454 0.211 RESID 94 (D): C 175.464 175.464 175.364 0.100 RESID 94 (D): CA 54.515 54.515 54.442 0.073 RESID 94 (D): CB 41.117 41.117 38.855 2.262 RESID 94 (D): H 8.583 8.583 8.717 -0.134 N HA C CA CB H RESID 4 (T): -0.816 0.094 0.831 -0.824 0.591 -0.032 RESID 5 (L): 3.020 -0.859 -1.881 1.214 -0.419 0.398 RESID 6 (S): 2.145 0.171 -0.616 -0.522 0.174 0.182 RESID 7 (S): -0.821 -0.155 -0.556 0.088 0.091 0.254 RESID 8 (I): -0.779 0.331 -0.733 0.101 2.864 0.394 RESID 9 (S): -3.138 -0.013 0.401 -0.438 -1.012 0.048 RESID 10 (I): 2.995 0.780 -0.487 -1.384 -1.339 0.373 RESID 11 (S): -0.630 -0.328 -2.723 -1.118 2.652 -0.115 RESID 12 (P): ----- 0.406 -0.538 -2.731 2.999 ----- RESID 13 (I): -1.284 0.327 -0.574 -0.055 0.036 0.304 RESID 14 (N): 0.361 0.181 -0.168 -1.723 -1.369 -0.056 RESID 15 (T): 0.335 0.053 0.802 -0.481 2.106 0.644 RESID 16 (N): -5.467 0.547 0.420 -0.345 -1.105 -0.120 RESID 17 (I): -2.417 0.398 0.192 -0.282 -0.021 0.767 RESID 18 (N): 0.631 0.469 1.906 -0.275 -1.169 0.140 RESID 19 (T): ----- ----- 1.116 -0.956 0.556 ----- RESID 20 (T): -0.953 0.450 0.582 1.440 2.188 0.019 RESID 21 (V): 2.912 0.006 0.112 1.475 ----- 0.258 RESID 22 (S): ----- 0.870 -0.656 -0.034 0.962 ----- RESID 23 (K): -1.362 0.073 -0.077 -0.203 2.215 0.622 RESID 24 (Q): 2.035 -0.684 -0.655 2.400 -1.942 0.432 RESID 25 (F): 9.557 0.188 0.835 2.360 -0.017 1.274 RESID 26 (F): -3.814 0.552 0.640 0.173 0.279 1.431 RESID 27 (A): -2.165 0.157 -0.533 -0.731 0.554 -0.495 RESID 28 (V): -1.712 -0.188 2.302 0.401 -0.800 0.209 RESID 29 (G): 4.797 ----- -1.034 1.602 ----- 1.568 RESID 30 (T): -0.777 -0.024 0.144 0.418 -0.857 0.695 RESID 31 (Y): 0.270 0.133 1.298 0.061 1.509 0.405 RESID 32 (S): -0.537 -0.119 -1.139 0.601 -0.453 1.136 RESID 33 (D): -0.859 0.078 -0.032 -1.678 0.363 -0.332 RESID 34 (G): 1.448 ----- 0.304 -0.137 ----- -0.034 RESID 35 (T): -2.364 -0.133 -0.333 0.649 0.909 0.114 RESID 36 (K): -3.251 0.687 1.551 -0.641 0.845 -0.055 RESID 37 (A): -2.849 0.101 0.944 -0.426 1.670 0.446 RESID 38 (D): 0.928 0.059 -0.096 0.950 -0.248 0.488 RESID 39 (L): 1.531 0.226 -0.364 -0.791 1.928 0.435 RESID 40 (T): 5.127 0.153 -2.218 2.288 0.840 -0.543 RESID 41 (S): -1.830 -0.090 -0.603 0.190 0.079 0.274 RESID 42 (S): 0.094 0.036 -0.132 0.747 0.138 -0.030 RESID 43 (V): -4.685 -0.410 -0.273 0.353 -1.342 -0.606 RESID 44 (T): -4.427 -0.244 1.143 0.340 -0.484 0.910 RESID 45 (W): 5.742 0.515 0.366 -0.031 0.888 0.781 RESID 46 (S): -0.411 -0.237 -1.081 1.114 -0.361 1.728 RESID 47 (S): -3.783 0.406 1.121 -2.130 1.117 0.074 RESID 48 (S): 2.118 -0.063 -0.782 -0.228 -0.822 1.122 RESID 49 (N): -4.135 -0.058 1.016 0.436 0.522 0.188 RESID 50 (Q): ----- 0.217 -1.303 -0.907 0.352 ----- RESID 51 (S): -0.013 0.006 -2.042 -0.633 -0.387 -0.332 RESID 52 (Q): -2.030 0.105 2.832 0.242 -0.266 -1.077 RESID 53 (A): 0.186 0.207 -0.791 0.748 -0.109 0.740 RESID 54 (K): -0.491 0.100 -0.677 -1.561 -0.444 0.387 RESID 55 (V): -6.372 0.453 -2.006 -2.947 2.195 -0.046 RESID 56 (S): -5.065 -0.394 1.832 -0.431 -0.577 -0.751 RESID 57 (N): 2.235 0.312 0.322 0.988 1.652 0.870 RESID 58 (A): 2.210 -0.149 0.651 0.850 -1.319 -0.362 RESID 59 (S): 2.251 0.661 -0.407 0.745 0.131 0.201 RESID 60 (E): -1.833 -0.008 0.137 0.493 0.125 0.627 RESID 61 (T): -0.652 0.472 -1.483 -2.036 0.279 -0.258 RESID 62 (K): 0.019 -0.477 1.406 0.040 0.707 -0.512 RESID 63 (G): 1.754 ----- -0.456 0.081 ----- -0.579 RESID 64 (L): 0.182 -0.347 2.493 1.874 0.221 0.050 RESID 65 (V): 8.774 0.230 0.233 0.354 -2.863 0.831 RESID 66 (T): -1.250 0.117 0.630 0.034 0.909 0.715 RESID 67 (G): 0.265 ----- -2.191 2.181 ----- 1.042 RESID 68 (I): 0.679 0.125 -0.949 0.249 1.444 0.993 RESID 69 (A): 3.515 -0.050 -1.369 -0.723 2.168 0.877 RESID 70 (S): -6.246 -0.560 0.093 1.159 -0.807 0.385 RESID 71 (G): 0.370 ----- -2.474 -0.664 ----- -0.847 RESID 72 (N): -1.642 -0.536 -1.659 -0.462 -0.772 -0.080 RESID 73 (P): ----- ----- -2.261 0.809 -1.032 ----- RESID 74 (T): -2.027 -0.306 -0.152 -0.314 -0.281 0.727 RESID 75 (I): ----- 0.164 ----- 1.945 -2.361 ----- RESID 76 (I): -1.548 0.325 -0.664 0.433 0.838 1.101 RESID 77 (A): -4.130 -0.553 -0.205 0.133 0.224 -0.207 RESID 78 (T): -3.017 0.241 0.688 -0.190 0.479 -0.026 RESID 79 (Y): -0.745 -0.117 -0.035 0.698 -0.001 0.257 RESID 80 (G): 1.811 ----- 0.349 0.470 ----- 0.450 RESID 81 (S): -4.584 -0.237 -0.767 0.396 -0.369 -0.407 RESID 82 (V): 0.539 -0.137 -0.602 -0.178 -1.194 -0.008 RESID 83 (S): -2.040 0.573 0.597 -0.341 0.235 0.076 RESID 84 (G): 2.096 ----- -1.271 -0.108 ----- 0.508 RESID 85 (N): -6.081 0.718 -0.250 0.688 1.874 0.282 RESID 86 (T): -3.509 0.067 -2.031 0.579 -1.126 0.373 RESID 87 (I): 2.263 0.271 0.642 2.035 1.605 -0.488 RESID 88 (L): 0.077 0.013 -1.263 -0.266 1.098 0.451 RESID 89 (T): -1.419 -0.011 -0.102 1.738 -0.562 -1.348 RESID 90 (V): 2.267 0.760 1.811 -1.761 0.450 0.861 RESID 91 (N): 0.186 -0.010 0.530 0.757 -0.824 0.673 RESID 92 (K): -3.535 -0.115 -0.569 0.498 0.610 -0.121 RESID 93 (T): 0.822 0.208 -0.747 -1.552 0.558 -0.425 RESID 94 (D): 1.087 0.211 0.100 0.073 2.262 -0.134 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 86 Average Difference: 0.414 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 97 Average Difference: -0.037 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 91 Average Difference: 0.151 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 92 Average Difference: -0.086 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 84 Average Difference: -0.241 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 86 Average Difference: -0.250 +/- 0.578 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 121.848 1.962 RESID 3 (A): HA 4.209 4.209 4.085 0.124 RESID 3 (A): C 177.476 177.476 176.838 0.638 RESID 3 (A): CA 52.450 52.450 53.026 -0.576 RESID 3 (A): CB 19.517 19.517 18.745 0.772 RESID 3 (A): H 8.387 8.387 7.884 0.503 RESID 4 (T): N 113.060 113.060 110.358 2.702 RESID 4 (T): HA 4.621 4.621 4.579 0.042 RESID 4 (T): C 174.426 174.426 173.143 1.283 RESID 4 (T): CA 60.020 60.020 60.340 -0.320 RESID 4 (T): CB 71.041 71.041 71.118 -0.077 RESID 4 (T): H 8.593 8.593 8.492 0.101 RESID 5 (L): N 125.889 125.889 122.851 3.038 RESID 5 (L): HA 3.436 3.436 4.233 -0.797 RESID 5 (L): C 175.432 175.432 176.326 -0.894 RESID 5 (L): CA 56.191 56.191 54.400 1.791 RESID 5 (L): CB 41.259 41.259 42.623 -1.364 RESID 5 (L): H 8.888 8.888 8.549 0.339 RESID 6 (S): N 123.564 123.564 124.150 -0.586 RESID 6 (S): HA 4.574 4.574 4.402 0.172 RESID 6 (S): C 174.217 174.217 174.706 -0.489 RESID 6 (S): CA 59.688 59.688 60.234 -0.547 RESID 6 (S): CB 64.300 64.300 64.087 0.213 RESID 6 (S): H 9.155 9.155 8.603 0.552 RESID 7 (S): N 112.212 112.212 112.892 -0.680 RESID 7 (S): HA 4.499 4.499 4.755 -0.256 RESID 7 (S): C 171.592 171.592 172.001 -0.409 RESID 7 (S): CA 57.676 57.676 57.602 0.074 RESID 7 (S): CB 64.795 64.795 64.906 -0.111 RESID 7 (S): H 7.913 7.913 7.660 0.253 RESID 8 (I): N 120.132 120.132 116.394 3.738 RESID 8 (I): HA 4.661 4.661 4.610 0.051 RESID 8 (I): C 174.094 174.094 174.974 -0.880 RESID 8 (I): CA 60.317 60.317 59.711 0.606 RESID 8 (I): CB 42.926 42.926 41.217 1.709 RESID 8 (I): H 8.628 8.628 8.217 0.411 RESID 9 (S): N 120.939 120.939 119.353 1.586 RESID 9 (S): HA 4.907 4.907 4.895 0.012 RESID 9 (S): C 173.176 173.176 173.575 -0.399 RESID 9 (S): CA 56.291 56.291 57.088 -0.797 RESID 9 (S): CB 65.325 65.325 66.133 -0.808 RESID 9 (S): H 8.761 8.761 8.897 -0.136 RESID 10 (I): N 126.047 126.047 122.946 3.101 RESID 10 (I): HA 5.477 5.477 4.446 1.031 RESID 10 (I): C 175.259 175.259 176.425 -1.166 RESID 10 (I): CA 59.092 59.092 60.767 -1.675 RESID 10 (I): CB 39.842 39.842 39.528 0.314 RESID 10 (I): H 8.852 8.852 8.488 0.364 RESID 11 (S): N 122.938 122.938 124.726 -1.788 RESID 11 (S): HA 4.704 4.704 4.957 -0.253 RESID 11 (S): C 170.288 170.288 173.246 -2.958 RESID 11 (S): CA 55.401 55.401 56.766 -1.365 RESID 11 (S): CB 65.248 65.248 62.584 2.664 RESID 11 (S): H 9.108 9.108 8.842 0.266 RESID 12 (P): HA 4.697 4.697 4.301 0.396 RESID 12 (P): C 175.467 175.467 176.009 -0.542 RESID 12 (P): CA 61.456 61.456 63.717 -2.261 RESID 12 (P): CB 34.906 34.906 32.165 2.741 RESID 13 (I): N 118.003 118.003 119.688 -1.685 RESID 13 (I): HA 4.351 4.351 4.203 0.148 RESID 13 (I): C 176.535 176.535 176.385 0.150 RESID 13 (I): CA 61.092 61.092 60.837 0.255 RESID 13 (I): CB 39.233 39.233 39.373 -0.140 RESID 13 (I): H 8.233 8.233 8.399 -0.166 RESID 14 (N): N 122.727 122.727 125.069 -2.342 RESID 14 (N): HA 4.776 4.776 4.444 0.332 RESID 14 (N): C 175.286 175.286 175.105 0.181 RESID 14 (N): CA 53.586 53.586 55.225 -1.639 RESID 14 (N): CB 37.496 37.496 38.100 -0.604 RESID 14 (N): H 8.501 8.501 8.876 -0.375 RESID 15 (T): N 114.899 114.899 116.447 -1.548 RESID 15 (T): HA 4.587 4.587 4.435 0.152 RESID 15 (T): C 173.339 173.339 172.615 0.724 RESID 15 (T): CA 61.059 61.059 61.544 -0.485 RESID 15 (T): CB 69.683 69.683 69.520 0.163 RESID 15 (T): H 8.878 8.878 8.287 0.591 RESID 16 (N): N 119.994 119.994 122.842 -2.848 RESID 16 (N): HA 5.814 5.814 5.682 0.132 RESID 16 (N): C 173.995 173.995 173.508 0.487 RESID 16 (N): CA 52.386 52.386 52.475 -0.089 RESID 16 (N): CB 41.379 41.379 41.815 -0.436 RESID 16 (N): H 8.293 8.293 8.387 -0.094 RESID 17 (I): N 118.356 118.356 121.017 -2.661 RESID 17 (I): HA 4.723 4.723 4.438 0.285 RESID 17 (I): C 173.556 173.556 174.748 -1.192 RESID 17 (I): CA 59.491 59.491 58.506 0.985 RESID 17 (I): CB 42.437 42.437 40.572 1.865 RESID 17 (I): H 8.962 8.962 8.023 0.939 RESID 18 (N): N 122.798 122.798 122.744 0.054 RESID 18 (N): HA 5.539 5.539 4.818 0.721 RESID 18 (N): C 176.607 176.607 177.301 -0.694 RESID 18 (N): CA 51.292 51.292 53.016 -1.724 RESID 18 (N): CB 39.343 39.343 39.701 -0.358 RESID 18 (N): H 8.404 8.404 8.549 -0.145 RESID 19 (T): C 175.737 175.737 175.279 0.458 RESID 19 (T): CA 62.695 62.695 64.869 -2.174 RESID 19 (T): CB 68.758 68.758 68.675 0.083 RESID 20 (T): N 113.750 113.750 117.188 -3.438 RESID 20 (T): HA 4.281 4.281 4.558 -0.277 RESID 20 (T): C 173.630 173.630 173.403 0.227 RESID 20 (T): CA 64.559 64.559 60.987 3.572 RESID 20 (T): CB 69.925 69.925 68.716 1.210 RESID 20 (T): H 8.400 8.400 8.121 0.279 RESID 21 (V): N 124.237 124.237 124.202 0.035 RESID 21 (V): HA 4.248 4.248 4.362 -0.114 RESID 21 (V): C 175.464 175.464 173.925 1.539 RESID 21 (V): CA 62.273 62.273 60.746 1.527 RESID 21 (V): H 7.953 7.953 7.595 0.358 RESID 22 (S): HA 5.542 5.542 4.959 0.583 RESID 22 (S): C 173.145 173.145 173.725 -0.580 RESID 22 (S): CA 58.153 58.153 57.185 0.968 RESID 22 (S): CB 64.768 64.768 63.848 0.920 RESID 23 (K): N 124.177 124.177 127.547 -3.370 RESID 23 (K): HA 4.510 4.510 4.481 0.029 RESID 23 (K): C 173.847 173.847 174.139 -0.292 RESID 23 (K): CA 54.951 54.951 54.812 0.139 RESID 23 (K): CB 36.916 36.916 34.878 2.038 RESID 23 (K): H 9.372 9.372 7.951 1.421 RESID 24 (Q): N 128.777 128.777 124.972 3.805 RESID 24 (Q): HA 3.684 3.684 4.312 -0.628 RESID 24 (Q): C 173.229 173.229 174.087 -0.858 RESID 24 (Q): CA 56.128 56.128 54.026 2.102 RESID 24 (Q): CB 29.518 29.518 31.274 -1.756 RESID 24 (Q): H 8.742 8.742 8.264 0.478 RESID 25 (F): N 128.481 128.481 118.461 10.020 RESID 25 (F): HA 5.005 5.005 4.507 0.498 RESID 25 (F): C 174.268 174.268 173.396 0.872 RESID 25 (F): CA 56.358 56.358 54.578 1.780 RESID 25 (F): CB 40.833 40.833 40.219 0.614 RESID 25 (F): H 7.728 7.728 6.369 1.359 RESID 26 (F): N 114.641 114.641 118.438 -3.797 RESID 26 (F): HA 5.527 5.527 5.025 0.502 RESID 26 (F): C 175.679 175.679 175.123 0.556 RESID 26 (F): CA 56.151 56.151 55.883 0.269 RESID 26 (F): CB 42.737 42.737 42.542 0.195 RESID 26 (F): H 9.354 9.354 7.861 1.493 RESID 27 (A): N 123.352 123.352 123.576 -0.224 RESID 27 (A): HA 5.205 5.205 5.157 0.048 RESID 27 (A): C 174.966 174.966 175.583 -0.617 RESID 27 (A): CA 49.946 49.946 50.660 -0.714 RESID 27 (A): CB 21.890 21.890 22.133 -0.243 RESID 27 (A): H 8.935 8.935 9.582 -0.647 RESID 28 (V): N 122.875 122.875 123.860 -0.985 RESID 28 (V): HA 4.667 4.667 4.928 -0.261 RESID 28 (V): C 177.371 177.371 175.015 2.356 RESID 28 (V): CA 61.214 61.214 60.564 0.650 RESID 28 (V): CB 34.295 34.295 34.879 -0.584 RESID 28 (V): H 8.933 8.933 8.661 0.272 RESID 29 (G): N 118.628 118.628 113.835 4.793 RESID 29 (G): C 171.637 171.637 172.413 -0.776 RESID 29 (G): CA 45.056 45.056 43.746 1.310 RESID 29 (G): H 9.852 9.852 8.549 1.303 RESID 30 (T): N 119.749 119.749 118.918 0.831 RESID 30 (T): HA 5.033 5.033 5.275 -0.242 RESID 30 (T): C 173.854 173.854 173.756 0.098 RESID 30 (T): CA 62.384 62.384 61.750 0.634 RESID 30 (T): CB 69.631 69.631 70.877 -1.246 RESID 30 (T): H 8.632 8.632 8.105 0.527 RESID 31 (Y): N 126.778 126.778 126.581 0.197 RESID 31 (Y): HA 5.019 5.019 4.891 0.128 RESID 31 (Y): C 179.438 179.438 178.355 1.083 RESID 31 (Y): CA 58.012 58.012 57.751 0.261 RESID 31 (Y): CB 40.870 40.870 39.488 1.382 RESID 31 (Y): H 9.411 9.411 9.441 -0.030 RESID 32 (S): N 118.249 118.249 118.580 -0.331 RESID 32 (S): HA 4.112 4.112 4.206 -0.094 RESID 32 (S): C 174.175 174.175 175.072 -0.897 RESID 32 (S): CA 61.407 61.407 61.022 0.385 RESID 32 (S): CB 62.779 62.779 62.938 -0.160 RESID 32 (S): H 9.767 9.767 8.682 1.085 RESID 33 (D): N 119.614 119.614 120.462 -0.848 RESID 33 (D): HA 4.734 4.734 4.734 -0.000 RESID 33 (D): C 177.097 177.097 177.037 0.060 RESID 33 (D): CA 52.676 52.676 54.276 -1.600 RESID 33 (D): CB 40.521 40.521 40.439 0.082 RESID 33 (D): H 7.702 7.702 8.032 -0.330 RESID 34 (G): N 108.749 108.749 107.539 1.210 RESID 34 (G): C 174.828 174.828 174.583 0.245 RESID 34 (G): CA 45.293 45.293 45.419 -0.126 RESID 34 (G): H 8.420 8.420 8.449 -0.029 RESID 35 (T): N 113.544 113.544 116.666 -3.122 RESID 35 (T): HA 4.297 4.297 4.458 -0.161 RESID 35 (T): C 173.074 173.074 173.546 -0.472 RESID 35 (T): CA 62.762 62.762 62.734 0.028 RESID 35 (T): CB 71.079 71.079 70.217 0.862 RESID 35 (T): H 7.863 7.863 7.816 0.047 RESID 36 (K): N 118.248 118.248 122.634 -4.386 RESID 36 (K): HA 5.927 5.927 5.480 0.447 RESID 36 (K): C 176.847 176.847 175.354 1.493 RESID 36 (K): CA 54.531 54.531 55.027 -0.496 RESID 36 (K): CB 36.923 36.923 36.252 0.671 RESID 36 (K): H 8.374 8.374 8.515 -0.141 RESID 37 (A): N 121.621 121.621 125.318 -3.697 RESID 37 (A): HA 4.668 4.668 4.600 0.068 RESID 37 (A): C 175.556 175.556 174.665 0.891 RESID 37 (A): CA 51.377 51.377 51.640 -0.263 RESID 37 (A): CB 23.537 23.537 21.984 1.553 RESID 37 (A): H 8.892 8.892 8.529 0.363 RESID 38 (D): N 121.602 121.602 120.273 1.329 RESID 38 (D): HA 4.860 4.860 5.097 -0.237 RESID 38 (D): C 176.487 176.487 176.493 -0.006 RESID 38 (D): CA 55.234 55.234 54.013 1.221 RESID 38 (D): CB 40.775 40.775 41.349 -0.574 RESID 38 (D): H 8.983 8.983 8.496 0.487 RESID 39 (L): N 128.342 128.342 127.645 0.697 RESID 39 (L): HA 4.861 4.861 4.617 0.244 RESID 39 (L): C 177.565 177.565 177.453 0.112 RESID 39 (L): CA 53.590 53.590 54.191 -0.602 RESID 39 (L): CB 43.933 43.933 41.611 2.322 RESID 39 (L): H 9.218 9.218 8.738 0.480 RESID 40 (T): N 122.567 122.567 117.133 5.434 RESID 40 (T): HA 4.526 4.526 4.444 0.082 RESID 40 (T): C 174.562 174.562 176.372 -1.810 RESID 40 (T): CA 69.870 69.870 67.479 2.391 RESID 40 (T): CB 69.268 69.268 68.662 0.606 RESID 40 (T): H 8.983 8.983 8.177 0.806 RESID 41 (S): N 109.895 109.895 113.044 -3.149 RESID 41 (S): HA 4.465 4.465 4.543 -0.078 RESID 41 (S): C 174.686 174.686 175.063 -0.377 RESID 41 (S): CA 59.960 59.960 60.153 -0.193 RESID 41 (S): CB 63.643 63.643 63.212 0.431 RESID 41 (S): H 8.749 8.749 8.697 0.052 RESID 42 (S): N 117.037 117.037 117.791 -0.754 RESID 42 (S): HA 4.706 4.706 4.670 0.036 RESID 42 (S): C 175.240 175.240 175.527 -0.287 RESID 42 (S): CA 59.742 59.742 59.300 0.442 RESID 42 (S): CB 64.724 64.724 64.739 -0.015 RESID 42 (S): H 8.056 8.056 7.943 0.113 RESID 43 (V): N 113.914 113.914 118.791 -4.877 RESID 43 (V): HA 4.312 4.312 4.693 -0.381 RESID 43 (V): C 174.501 174.501 175.237 -0.736 RESID 43 (V): CA 61.072 61.072 60.808 0.264 RESID 43 (V): CB 32.398 32.398 32.528 -0.130 RESID 43 (V): H 7.498 7.498 8.150 -0.652 RESID 44 (T): N 116.194 116.194 119.842 -3.648 RESID 44 (T): HA 4.515 4.515 4.723 -0.208 RESID 44 (T): C 175.110 175.110 173.803 1.307 RESID 44 (T): CA 62.468 62.468 61.991 0.477 RESID 44 (T): CB 69.914 69.914 70.541 -0.627 RESID 44 (T): H 9.020 9.020 8.235 0.785 RESID 45 (W): N 133.716 133.716 128.453 5.263 RESID 45 (W): HA 5.384 5.384 4.815 0.569 RESID 45 (W): C 176.565 176.565 175.924 0.641 RESID 45 (W): CA 56.734 56.734 56.524 0.210 RESID 45 (W): CB 31.495 31.495 30.642 0.853 RESID 45 (W): H 9.667 9.667 8.838 0.829 RESID 46 (S): N 117.142 117.142 118.360 -1.218 RESID 46 (S): HA 4.620 4.620 4.835 -0.215 RESID 46 (S): C 171.333 171.333 172.559 -1.226 RESID 46 (S): CA 58.013 58.013 57.383 0.630 RESID 46 (S): CB 65.605 65.605 66.302 -0.697 RESID 46 (S): H 10.001 10.001 8.287 1.714 RESID 47 (S): N 112.791 112.791 115.238 -2.447 RESID 47 (S): HA 5.530 5.530 5.308 0.222 RESID 47 (S): C 176.141 176.141 175.088 1.053 RESID 47 (S): CA 53.591 53.591 55.521 -1.930 RESID 47 (S): CB 66.167 66.167 65.279 0.888 RESID 47 (S): H 8.594 8.594 8.290 0.304 RESID 48 (S): N 122.562 122.562 119.063 3.499 RESID 48 (S): HA 4.289 4.289 4.317 -0.028 RESID 48 (S): C 174.767 174.767 176.076 -1.309 RESID 48 (S): CA 60.419 60.419 60.306 0.113 RESID 48 (S): CB 62.630 62.630 63.526 -0.896 RESID 48 (S): H 9.685 9.685 8.452 1.233 RESID 49 (N): N 118.253 118.253 122.127 -3.874 RESID 49 (N): HA 4.733 4.733 4.631 0.102 RESID 49 (N): C 175.845 175.845 174.902 0.943 RESID 49 (N): CA 53.566 53.566 53.413 0.153 RESID 49 (N): CB 38.084 38.084 36.698 1.386 RESID 49 (N): H 8.006 8.006 7.893 0.113 RESID 50 (Q): HA 4.544 4.544 4.308 0.236 RESID 50 (Q): C 175.944 175.944 177.949 -2.005 RESID 50 (Q): CA 57.462 57.462 58.630 -1.168 RESID 50 (Q): CB 28.913 28.913 28.909 0.004 RESID 51 (S): N 113.229 113.229 114.460 -1.231 RESID 51 (S): HA 4.302 4.302 4.294 0.008 RESID 51 (S): C 173.524 173.524 175.199 -1.675 RESID 51 (S): CA 59.973 59.973 61.083 -1.110 RESID 51 (S): CB 62.832 62.832 63.216 -0.384 RESID 51 (S): H 8.205 8.205 8.604 -0.399 RESID 52 (Q): N 116.510 116.510 118.998 -2.488 RESID 52 (Q): HA 4.558 4.558 4.441 0.117 RESID 52 (Q): C 176.697 176.697 173.938 2.759 RESID 52 (Q): CA 56.116 56.116 56.037 0.079 RESID 52 (Q): CB 29.584 29.584 29.809 -0.225 RESID 52 (Q): H 7.277 7.277 8.395 -1.118 RESID 53 (A): N 119.325 119.325 118.501 0.824 RESID 53 (A): HA 4.908 4.908 4.515 0.393 RESID 53 (A): C 174.225 174.225 174.840 -0.615 RESID 53 (A): CA 52.378 52.378 51.860 0.518 RESID 53 (A): CB 22.096 22.096 22.011 0.085 RESID 53 (A): H 8.150 8.150 7.157 0.993 RESID 54 (K): N 120.764 120.764 120.204 0.560 RESID 54 (K): HA 4.909 4.909 4.835 0.074 RESID 54 (K): C 173.892 173.892 174.771 -0.879 RESID 54 (K): CA 53.762 53.762 55.186 -1.424 RESID 54 (K): CB 36.108 36.108 36.589 -0.481 RESID 54 (K): H 8.397 8.397 7.980 0.417 RESID 55 (V): N 118.409 118.409 122.832 -4.423 RESID 55 (V): HA 4.933 4.933 4.360 0.573 RESID 55 (V): C 172.770 172.770 175.519 -2.749 RESID 55 (V): CA 58.070 58.070 61.958 -3.888 RESID 55 (V): CB 34.874 34.874 32.333 2.541 RESID 55 (V): H 8.748 8.748 8.582 0.166 RESID 56 (S): N 119.976 119.976 124.277 -4.301 RESID 56 (S): HA 4.364 4.364 4.696 -0.332 RESID 56 (S): C 174.635 174.635 173.281 1.354 RESID 56 (S): CA 57.399 57.399 57.505 -0.106 RESID 56 (S): CB 63.633 63.633 64.659 -1.026 RESID 56 (S): H 7.851 7.851 8.208 -0.357 RESID 57 (N): N 124.627 124.627 124.521 0.106 RESID 57 (N): HA 5.257 5.257 4.921 0.336 RESID 57 (N): C 174.450 174.450 174.600 -0.150 RESID 57 (N): CA 53.388 53.388 52.276 1.112 RESID 57 (N): CB 41.530 41.530 40.413 1.117 RESID 57 (N): H 9.190 9.190 8.505 0.684 RESID 58 (A): N 127.007 127.007 126.710 0.297 RESID 58 (A): HA 4.338 4.338 4.680 -0.342 RESID 58 (A): C 178.628 178.628 178.784 -0.156 RESID 58 (A): CA 52.228 52.228 50.998 1.230 RESID 58 (A): CB 18.910 18.910 20.349 -1.439 RESID 58 (A): H 8.121 8.121 8.651 -0.530 RESID 59 (S): N 116.407 116.407 114.799 1.608 RESID 59 (S): HA 4.888 4.888 4.229 0.659 RESID 59 (S): C 176.729 176.729 176.435 0.294 RESID 59 (S): CA 62.500 62.500 61.347 1.153 RESID 59 (S): CB 63.113 63.113 62.973 0.140 RESID 59 (S): H 8.767 8.767 8.892 -0.125 RESID 60 (E): N 117.093 117.093 119.021 -1.928 RESID 60 (E): HA 4.232 4.232 4.370 -0.138 RESID 60 (E): C 177.467 177.467 176.994 0.473 RESID 60 (E): CA 58.716 58.716 57.775 0.941 RESID 60 (E): CB 29.611 29.611 29.701 -0.090 RESID 60 (E): H 9.190 9.190 8.750 0.440 RESID 61 (T): N 107.270 107.270 107.999 -0.729 RESID 61 (T): HA 4.820 4.820 4.573 0.247 RESID 61 (T): C 173.068 173.068 173.820 -0.752 RESID 61 (T): CA 59.191 59.191 60.256 -1.065 RESID 61 (T): CB 69.219 69.219 69.715 -0.496 RESID 61 (T): H 7.369 7.369 7.716 -0.347 RESID 62 (K): N 122.917 122.917 123.547 -0.630 RESID 62 (K): HA 3.686 3.686 4.145 -0.459 RESID 62 (K): C 178.225 178.225 176.882 1.343 RESID 62 (K): CA 58.121 58.121 57.926 0.195 RESID 62 (K): CB 33.290 33.290 32.489 0.801 RESID 62 (K): H 6.924 6.924 7.334 -0.410 RESID 63 (G): N 111.784 111.784 110.671 1.113 RESID 63 (G): C 171.831 171.831 172.620 -0.789 RESID 63 (G): CA 44.355 44.355 44.444 -0.089 RESID 63 (G): H 7.966 7.966 8.747 -0.781 RESID 64 (L): N 120.854 120.854 121.317 -0.463 RESID 64 (L): HA 4.060 4.060 4.412 -0.352 RESID 64 (L): C 176.666 176.666 174.213 2.453 RESID 64 (L): CA 55.563 55.563 53.685 1.878 RESID 64 (L): CB 43.073 43.073 44.430 -1.357 RESID 64 (L): H 7.785 7.785 8.306 -0.521 RESID 65 (V): N 135.184 135.184 126.527 8.657 RESID 65 (V): HA 4.636 4.636 4.381 0.255 RESID 65 (V): C 174.956 174.956 174.399 0.557 RESID 65 (V): CA 61.323 61.323 60.858 0.465 RESID 65 (V): CB 32.996 32.996 35.614 -2.618 RESID 65 (V): H 8.973 8.973 7.855 1.118 RESID 66 (T): N 121.955 121.955 122.220 -0.265 RESID 66 (T): HA 4.774 4.774 4.683 0.091 RESID 66 (T): C 174.266 174.266 173.537 0.729 RESID 66 (T): CA 61.225 61.225 61.283 -0.058 RESID 66 (T): CB 71.190 71.190 70.542 0.648 RESID 66 (T): H 8.947 8.947 8.146 0.801 RESID 67 (G): N 114.304 114.304 113.608 0.696 RESID 67 (G): C 172.326 172.326 174.231 -1.905 RESID 67 (G): CA 46.232 46.232 43.788 2.444 RESID 67 (G): H 9.201 9.201 8.088 1.113 RESID 68 (I): N 126.492 126.492 125.370 1.122 RESID 68 (I): HA 4.123 4.123 3.831 0.292 RESID 68 (I): C 175.021 175.021 176.510 -1.489 RESID 68 (I): CA 61.608 61.608 63.542 -1.934 RESID 68 (I): CB 39.154 39.154 38.449 0.705 RESID 68 (I): H 8.927 8.927 8.880 0.047 RESID 69 (A): N 122.378 122.378 118.838 3.540 RESID 69 (A): HA 4.395 4.395 4.451 -0.056 RESID 69 (A): C 174.111 174.111 175.389 -1.278 RESID 69 (A): CA 51.859 51.859 52.729 -0.870 RESID 69 (A): CB 22.057 22.057 19.954 2.103 RESID 69 (A): H 8.413 8.413 7.545 0.868 RESID 70 (S): N 110.668 110.668 116.384 -5.716 RESID 70 (S): HA 4.013 4.013 4.513 -0.500 RESID 70 (S): C 174.180 174.180 173.725 0.455 RESID 70 (S): CA 58.620 58.620 58.022 0.598 RESID 70 (S): CB 64.114 64.114 63.839 0.275 RESID 70 (S): H 8.109 8.109 8.211 -0.102 RESID 71 (G): N 108.506 108.506 107.554 0.952 RESID 71 (G): C 170.868 170.868 173.565 -2.697 RESID 71 (G): CA 44.343 44.343 45.116 -0.773 RESID 71 (G): H 8.055 8.055 8.722 -0.667 RESID 72 (N): N 116.234 116.234 118.954 -2.720 RESID 72 (N): HA 4.892 4.892 5.400 -0.508 RESID 72 (N): C 171.109 171.109 173.026 -1.917 RESID 72 (N): CA 51.409 51.409 50.699 0.710 RESID 72 (N): CB 39.972 39.972 40.329 -0.357 RESID 72 (N): H 8.238 8.238 8.330 -0.092 RESID 73 (P): C 173.522 173.522 175.896 -2.374 RESID 73 (P): CA 63.322 63.322 62.907 0.415 RESID 73 (P): CB 32.053 32.053 32.781 -0.728 RESID 74 (T): N 115.192 115.192 118.198 -3.006 RESID 74 (T): HA 4.399 4.399 4.637 -0.238 RESID 74 (T): C 173.467 173.467 173.497 -0.030 RESID 74 (T): CA 61.852 61.852 62.182 -0.330 RESID 74 (T): CB 70.609 70.609 70.640 -0.031 RESID 74 (T): H 8.775 8.775 8.092 0.683 RESID 75 (I): HA 4.883 4.883 4.816 0.067 RESID 75 (I): CA 61.787 61.787 59.761 2.026 RESID 75 (I): CB 36.867 36.867 39.128 -2.261 RESID 76 (I): N 126.694 126.694 127.807 -1.113 RESID 76 (I): HA 4.675 4.675 4.498 0.177 RESID 76 (I): C 173.870 173.870 174.329 -0.459 RESID 76 (I): CA 60.543 60.543 59.915 0.628 RESID 76 (I): CB 40.920 40.920 40.753 0.167 RESID 76 (I): H 8.982 8.982 8.358 0.624 RESID 77 (A): N 126.455 126.455 130.538 -4.083 RESID 77 (A): HA 4.499 4.499 4.875 -0.376 RESID 77 (A): C 175.857 175.857 176.059 -0.202 RESID 77 (A): CA 49.793 49.793 49.777 0.016 RESID 77 (A): CB 21.672 21.672 20.616 1.056 RESID 77 (A): H 8.431 8.431 8.679 -0.248 RESID 78 (T): N 116.767 116.767 121.781 -5.014 RESID 78 (T): HA 4.849 4.849 4.542 0.307 RESID 78 (T): C 173.211 173.211 172.519 0.692 RESID 78 (T): CA 61.343 61.343 62.026 -0.684 RESID 78 (T): CB 71.627 71.627 70.600 1.026 RESID 78 (T): H 8.135 8.135 8.250 -0.115 RESID 79 (Y): N 127.950 127.950 129.145 -1.195 RESID 79 (Y): HA 4.629 4.629 4.702 -0.073 RESID 79 (Y): C 174.921 174.921 175.088 -0.167 RESID 79 (Y): CA 57.506 57.506 56.760 0.747 RESID 79 (Y): CB 40.572 40.572 40.776 -0.204 RESID 79 (Y): H 9.136 9.136 8.682 0.454 RESID 80 (G): N 118.393 118.393 115.983 2.410 RESID 80 (G): C 174.902 174.902 174.186 0.716 RESID 80 (G): CA 46.869 46.869 46.183 0.686 RESID 80 (G): H 8.786 8.786 8.096 0.690 RESID 81 (S): N 113.872 113.872 118.864 -4.992 RESID 81 (S): HA 4.348 4.348 4.540 -0.192 RESID 81 (S): C 173.279 173.279 173.693 -0.414 RESID 81 (S): CA 58.658 58.658 59.080 -0.422 RESID 81 (S): CB 63.490 63.490 63.983 -0.493 RESID 81 (S): H 7.878 7.878 8.237 -0.359 RESID 82 (V): N 124.320 124.320 123.885 0.435 RESID 82 (V): HA 4.249 4.249 4.313 -0.064 RESID 82 (V): C 173.455 173.455 173.882 -0.427 RESID 82 (V): CA 61.652 61.652 61.925 -0.273 RESID 82 (V): CB 33.466 33.466 34.374 -0.908 RESID 82 (V): H 7.845 7.845 7.805 0.040 RESID 83 (S): N 119.056 119.056 120.987 -1.931 RESID 83 (S): HA 5.507 5.507 5.122 0.385 RESID 83 (S): C 173.841 173.841 173.544 0.297 RESID 83 (S): CA 56.624 56.624 56.679 -0.055 RESID 83 (S): CB 66.733 66.733 66.652 0.081 RESID 83 (S): H 8.549 8.549 8.382 0.167 RESID 84 (G): N 111.431 111.431 109.638 1.793 RESID 84 (G): C 171.253 171.253 172.396 -1.143 RESID 84 (G): CA 44.283 44.283 44.423 -0.140 RESID 84 (G): H 8.957 8.957 8.621 0.336 RESID 85 (N): N 114.909 114.909 120.030 -5.121 RESID 85 (N): HA 5.899 5.899 5.095 0.804 RESID 85 (N): C 174.553 174.553 174.949 -0.396 RESID 85 (N): CA 52.794 52.794 52.032 0.762 RESID 85 (N): CB 43.146 43.146 41.086 2.060 RESID 85 (N): H 8.752 8.752 8.444 0.308 RESID 86 (T): N 114.501 114.501 114.352 0.149 RESID 86 (T): HA 4.677 4.677 4.591 0.086 RESID 86 (T): C 170.890 170.890 173.595 -2.705 RESID 86 (T): CA 61.715 61.715 60.760 0.955 RESID 86 (T): CB 70.636 70.636 70.619 0.017 RESID 86 (T): H 8.922 8.922 8.265 0.657 RESID 87 (I): N 125.857 125.857 121.458 4.399 RESID 87 (I): HA 4.542 4.542 4.235 0.307 RESID 87 (I): C 175.495 175.495 175.250 0.245 RESID 87 (I): CA 61.243 61.243 59.409 1.834 RESID 87 (I): CB 39.423 39.423 37.475 1.948 RESID 87 (I): H 8.020 8.020 8.260 -0.240 RESID 88 (L): N 129.304 129.304 130.181 -0.877 RESID 88 (L): HA 4.683 4.683 4.691 -0.008 RESID 88 (L): C 174.979 174.979 175.324 -0.345 RESID 88 (L): CA 53.738 53.738 53.749 -0.011 RESID 88 (L): CB 45.636 45.636 45.508 0.128 RESID 88 (L): H 8.797 8.797 8.277 0.520 RESID 89 (T): N 117.751 117.751 122.895 -5.144 RESID 89 (T): HA 4.749 4.749 4.593 0.156 RESID 89 (T): C 173.269 173.269 173.408 -0.139 RESID 89 (T): CA 62.794 62.794 61.523 1.271 RESID 89 (T): CB 70.202 70.202 71.031 -0.829 RESID 89 (T): H 7.882 7.882 9.333 -1.451 RESID 90 (V): N 127.485 127.485 126.172 1.313 RESID 90 (V): HA 4.837 4.837 4.049 0.788 RESID 90 (V): C 176.460 176.460 174.789 1.671 RESID 90 (V): CA 60.411 60.411 62.226 -1.815 RESID 90 (V): CB 31.659 31.659 31.016 0.643 RESID 90 (V): H 9.139 9.139 8.218 0.921 RESID 91 (N): N 126.674 126.674 126.555 0.119 RESID 91 (N): HA 4.839 4.839 4.954 -0.115 RESID 91 (N): C 174.311 174.311 173.745 0.566 RESID 91 (N): CA 52.779 52.779 51.860 0.919 RESID 91 (N): CB 40.777 40.777 42.244 -1.467 RESID 91 (N): H 8.992 8.992 8.071 0.921 RESID 92 (K): N 122.622 122.622 120.621 2.001 RESID 92 (K): HA 4.418 4.418 4.478 -0.060 RESID 92 (K): C 176.757 176.757 177.319 -0.562 RESID 92 (K): CA 56.470 56.470 55.650 0.820 RESID 92 (K): CB 33.302 33.302 33.964 -0.662 RESID 92 (K): H 8.556 8.556 8.604 -0.048 RESID 93 (T): N 119.358 119.358 115.894 3.464 RESID 93 (T): HA 4.315 4.315 4.453 -0.138 RESID 93 (T): C 174.018 174.018 174.099 -0.081 RESID 93 (T): CA 62.060 62.060 61.258 0.802 RESID 93 (T): CB 69.715 69.715 67.767 1.948 RESID 93 (T): H 8.439 8.439 8.710 -0.271 RESID 94 (D): N 124.142 124.142 122.563 1.579 RESID 94 (D): HA 4.665 4.665 4.306 0.359 RESID 94 (D): C 175.464 175.464 175.807 -0.343 RESID 94 (D): CA 54.515 54.515 55.505 -0.990 RESID 94 (D): CB 41.117 41.117 40.225 0.892 RESID 94 (D): H 8.583 8.583 8.275 0.308 N HA C CA CB H RESID 4 (T): 2.702 0.042 1.283 -0.320 -0.077 0.101 RESID 5 (L): 3.038 -0.797 -0.894 1.791 -1.364 0.339 RESID 6 (S): -0.586 0.172 -0.489 -0.547 0.213 0.552 RESID 7 (S): -0.680 -0.256 -0.409 0.074 -0.111 0.253 RESID 8 (I): 3.738 0.051 -0.880 0.606 1.709 0.411 RESID 9 (S): 1.586 0.012 -0.399 -0.797 -0.808 -0.136 RESID 10 (I): 3.101 1.031 -1.166 -1.675 0.314 0.364 RESID 11 (S): -1.788 -0.253 -2.958 -1.365 2.664 0.266 RESID 12 (P): ----- 0.396 -0.542 -2.261 2.741 ----- RESID 13 (I): -1.685 0.148 0.150 0.255 -0.140 -0.166 RESID 14 (N): -2.342 0.332 0.181 -1.639 -0.604 -0.375 RESID 15 (T): -1.548 0.152 0.724 -0.485 0.163 0.591 RESID 16 (N): -2.848 0.132 0.487 -0.089 -0.436 -0.094 RESID 17 (I): -2.661 0.285 -1.192 0.985 1.865 0.939 RESID 18 (N): 0.054 0.721 -0.694 -1.724 -0.358 -0.145 RESID 19 (T): ----- ----- 0.458 -2.174 0.083 ----- RESID 20 (T): -3.438 -0.277 0.227 3.572 1.210 0.279 RESID 21 (V): 0.035 -0.114 1.539 1.527 ----- 0.358 RESID 22 (S): ----- 0.583 -0.580 0.968 0.920 ----- RESID 23 (K): -3.370 0.029 -0.292 0.139 2.038 1.421 RESID 24 (Q): 3.805 -0.628 -0.858 2.102 -1.756 0.478 RESID 25 (F): 10.020 0.498 0.872 1.780 0.614 1.359 RESID 26 (F): -3.797 0.502 0.556 0.269 0.195 1.493 RESID 27 (A): -0.224 0.048 -0.617 -0.714 -0.243 -0.647 RESID 28 (V): -0.985 -0.261 2.356 0.650 -0.584 0.272 RESID 29 (G): 4.793 ----- -0.776 1.310 ----- 1.303 RESID 30 (T): 0.831 -0.242 0.098 0.634 -1.246 0.527 RESID 31 (Y): 0.197 0.128 1.083 0.261 1.382 -0.030 RESID 32 (S): -0.331 -0.094 -0.897 0.385 -0.160 1.085 RESID 33 (D): -0.848 -0.000 0.060 -1.600 0.082 -0.330 RESID 34 (G): 1.210 ----- 0.245 -0.126 ----- -0.029 RESID 35 (T): -3.122 -0.161 -0.472 0.028 0.862 0.047 RESID 36 (K): -4.386 0.447 1.493 -0.496 0.671 -0.141 RESID 37 (A): -3.697 0.068 0.891 -0.263 1.553 0.363 RESID 38 (D): 1.329 -0.237 -0.006 1.221 -0.574 0.487 RESID 39 (L): 0.697 0.244 0.112 -0.602 2.322 0.480 RESID 40 (T): 5.434 0.082 -1.810 2.391 0.606 0.806 RESID 41 (S): -3.149 -0.078 -0.377 -0.193 0.431 0.052 RESID 42 (S): -0.754 0.036 -0.287 0.442 -0.015 0.113 RESID 43 (V): -4.877 -0.381 -0.736 0.264 -0.130 -0.652 RESID 44 (T): -3.648 -0.208 1.307 0.477 -0.627 0.785 RESID 45 (W): 5.263 0.569 0.641 0.210 0.853 0.829 RESID 46 (S): -1.218 -0.215 -1.226 0.630 -0.697 1.714 RESID 47 (S): -2.447 0.222 1.053 -1.930 0.888 0.304 RESID 48 (S): 3.499 -0.028 -1.309 0.113 -0.896 1.233 RESID 49 (N): -3.874 0.102 0.943 0.153 1.386 0.113 RESID 50 (Q): ----- 0.236 -2.005 -1.168 0.004 ----- RESID 51 (S): -1.231 0.008 -1.675 -1.110 -0.384 -0.399 RESID 52 (Q): -2.488 0.117 2.759 0.079 -0.225 -1.118 RESID 53 (A): 0.824 0.393 -0.615 0.518 0.085 0.993 RESID 54 (K): 0.560 0.074 -0.879 -1.424 -0.481 0.417 RESID 55 (V): -4.423 0.573 -2.749 -3.888 2.541 0.166 RESID 56 (S): -4.301 -0.332 1.354 -0.106 -1.026 -0.357 RESID 57 (N): 0.106 0.336 -0.150 1.112 1.117 0.684 RESID 58 (A): 0.297 -0.342 -0.156 1.230 -1.439 -0.530 RESID 59 (S): 1.608 0.659 0.294 1.153 0.140 -0.125 RESID 60 (E): -1.928 -0.138 0.473 0.941 -0.090 0.440 RESID 61 (T): -0.729 0.247 -0.752 -1.065 -0.496 -0.347 RESID 62 (K): -0.630 -0.459 1.343 0.195 0.801 -0.410 RESID 63 (G): 1.113 ----- -0.789 -0.089 ----- -0.781 RESID 64 (L): -0.463 -0.352 2.453 1.878 -1.357 -0.521 RESID 65 (V): 8.657 0.255 0.557 0.465 -2.618 1.118 RESID 66 (T): -0.265 0.091 0.729 -0.058 0.648 0.801 RESID 67 (G): 0.696 ----- -1.905 2.444 ----- 1.113 RESID 68 (I): 1.122 0.292 -1.489 -1.934 0.705 0.047 RESID 69 (A): 3.540 -0.056 -1.278 -0.870 2.103 0.868 RESID 70 (S): -5.716 -0.500 0.455 0.598 0.275 -0.102 RESID 71 (G): 0.952 ----- -2.697 -0.773 ----- -0.667 RESID 72 (N): -2.720 -0.508 -1.917 0.710 -0.357 -0.092 RESID 73 (P): ----- ----- -2.374 0.415 -0.728 ----- RESID 74 (T): -3.006 -0.238 -0.030 -0.330 -0.031 0.683 RESID 75 (I): ----- 0.067 ----- 2.026 -2.261 ----- RESID 76 (I): -1.113 0.177 -0.459 0.628 0.167 0.624 RESID 77 (A): -4.083 -0.376 -0.202 0.016 1.056 -0.248 RESID 78 (T): -5.014 0.307 0.692 -0.684 1.026 -0.115 RESID 79 (Y): -1.195 -0.073 -0.167 0.747 -0.204 0.454 RESID 80 (G): 2.410 ----- 0.716 0.686 ----- 0.690 RESID 81 (S): -4.992 -0.192 -0.414 -0.422 -0.493 -0.359 RESID 82 (V): 0.435 -0.064 -0.427 -0.273 -0.908 0.040 RESID 83 (S): -1.931 0.385 0.297 -0.055 0.081 0.167 RESID 84 (G): 1.793 ----- -1.143 -0.140 ----- 0.336 RESID 85 (N): -5.121 0.804 -0.396 0.762 2.060 0.308 RESID 86 (T): 0.149 0.086 -2.705 0.955 0.017 0.657 RESID 87 (I): 4.399 0.307 0.245 1.834 1.948 -0.240 RESID 88 (L): -0.877 -0.008 -0.345 -0.011 0.128 0.520 RESID 89 (T): -5.144 0.156 -0.139 1.271 -0.829 -1.451 RESID 90 (V): 1.313 0.788 1.671 -1.815 0.643 0.921 RESID 91 (N): 0.119 -0.115 0.566 0.919 -1.467 0.921 RESID 92 (K): 2.001 -0.060 -0.562 0.820 -0.662 -0.048 RESID 93 (T): 3.464 -0.138 -0.081 0.802 1.948 -0.271 RESID 94 (D): 1.579 0.359 -0.343 -0.990 0.892 0.308 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 86 Average Difference: 0.294 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 97 Average Difference: -0.010 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 91 Average Difference: 0.184 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 92 Average Difference: -0.105 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 84 Average Difference: -0.215 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 86 Average Difference: -0.262 +/- 0.598 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 123.915 -0.105 RESID 3 (A): HA 4.209 4.209 4.178 0.031 RESID 3 (A): C 177.476 177.476 176.918 0.558 RESID 3 (A): CA 52.450 52.450 53.181 -0.731 RESID 3 (A): CB 19.517 19.517 18.826 0.691 RESID 3 (A): H 8.387 8.387 8.516 -0.129 RESID 4 (T): N 113.060 113.060 111.219 1.841 RESID 4 (T): HA 4.621 4.621 4.697 -0.076 RESID 4 (T): C 174.426 174.426 173.506 0.920 RESID 4 (T): CA 60.020 60.020 60.425 -0.405 RESID 4 (T): CB 71.041 71.041 71.683 -0.642 RESID 4 (T): H 8.593 8.593 8.486 0.107 RESID 5 (L): N 125.889 125.889 123.226 2.663 RESID 5 (L): HA 3.436 3.436 3.995 -0.559 RESID 5 (L): C 175.432 175.432 176.762 -1.330 RESID 5 (L): CA 56.191 56.191 55.227 0.964 RESID 5 (L): CB 41.259 41.259 41.735 -0.476 RESID 5 (L): H 8.888 8.888 8.510 0.378 RESID 6 (S): N 123.564 123.564 123.855 -0.291 RESID 6 (S): HA 4.574 4.574 4.330 0.244 RESID 6 (S): C 174.217 174.217 174.439 -0.222 RESID 6 (S): CA 59.688 59.688 60.102 -0.414 RESID 6 (S): CB 64.300 64.300 63.770 0.531 RESID 6 (S): H 9.155 9.155 8.887 0.268 RESID 7 (S): N 112.212 112.212 113.980 -1.768 RESID 7 (S): HA 4.499 4.499 4.688 -0.189 RESID 7 (S): C 171.592 171.592 172.299 -0.707 RESID 7 (S): CA 57.676 57.676 57.549 0.127 RESID 7 (S): CB 64.795 64.795 65.471 -0.676 RESID 7 (S): H 7.913 7.913 7.663 0.250 RESID 8 (I): N 120.132 120.132 120.809 -0.677 RESID 8 (I): HA 4.661 4.661 4.363 0.298 RESID 8 (I): C 174.094 174.094 174.546 -0.452 RESID 8 (I): CA 60.317 60.317 60.007 0.310 RESID 8 (I): CB 42.926 42.926 40.930 1.996 RESID 8 (I): H 8.628 8.628 8.216 0.412 RESID 9 (S): N 120.939 120.939 123.934 -2.995 RESID 9 (S): HA 4.907 4.907 4.877 0.030 RESID 9 (S): C 173.176 173.176 172.910 0.266 RESID 9 (S): CA 56.291 56.291 56.608 -0.317 RESID 9 (S): CB 65.325 65.325 65.762 -0.437 RESID 9 (S): H 8.761 8.761 8.925 -0.164 RESID 10 (I): N 126.047 126.047 125.134 0.913 RESID 10 (I): HA 5.477 5.477 4.376 1.101 RESID 10 (I): C 175.259 175.259 175.774 -0.515 RESID 10 (I): CA 59.092 59.092 60.832 -1.740 RESID 10 (I): CB 39.842 39.842 39.958 -0.116 RESID 10 (I): H 8.852 8.852 8.547 0.305 RESID 11 (S): N 122.938 122.938 123.633 -0.695 RESID 11 (S): HA 4.704 4.704 4.957 -0.253 RESID 11 (S): C 170.288 170.288 173.346 -3.058 RESID 11 (S): CA 55.401 55.401 56.401 -1.000 RESID 11 (S): CB 65.248 65.248 63.943 1.305 RESID 11 (S): H 9.108 9.108 8.884 0.224 RESID 12 (P): HA 4.697 4.697 4.420 0.277 RESID 12 (P): C 175.467 175.467 175.600 -0.133 RESID 12 (P): CA 61.456 61.456 63.678 -2.222 RESID 12 (P): CB 34.906 34.906 32.226 2.680 RESID 13 (I): N 118.003 118.003 119.004 -1.001 RESID 13 (I): HA 4.351 4.351 4.176 0.175 RESID 13 (I): C 176.535 176.535 175.412 1.123 RESID 13 (I): CA 61.092 61.092 60.746 0.346 RESID 13 (I): CB 39.233 39.233 38.647 0.587 RESID 13 (I): H 8.233 8.233 8.235 -0.002 RESID 14 (N): N 122.727 122.727 125.158 -2.431 RESID 14 (N): HA 4.776 4.776 4.452 0.324 RESID 14 (N): C 175.286 175.286 173.902 1.384 RESID 14 (N): CA 53.586 53.586 54.656 -1.070 RESID 14 (N): CB 37.496 37.496 38.072 -0.576 RESID 14 (N): H 8.501 8.501 8.469 0.032 RESID 15 (T): N 114.899 114.899 111.084 3.815 RESID 15 (T): HA 4.587 4.587 4.414 0.173 RESID 15 (T): C 173.339 173.339 172.957 0.382 RESID 15 (T): CA 61.059 61.059 61.519 -0.460 RESID 15 (T): CB 69.683 69.683 69.948 -0.265 RESID 15 (T): H 8.878 8.878 8.212 0.666 RESID 16 (N): N 119.994 119.994 122.576 -2.582 RESID 16 (N): HA 5.814 5.814 5.811 0.003 RESID 16 (N): C 173.995 173.995 173.701 0.294 RESID 16 (N): CA 52.386 52.386 52.389 -0.003 RESID 16 (N): CB 41.379 41.379 42.464 -1.085 RESID 16 (N): H 8.293 8.293 8.119 0.174 RESID 17 (I): N 118.356 118.356 121.472 -3.116 RESID 17 (I): HA 4.723 4.723 4.258 0.465 RESID 17 (I): C 173.556 173.556 173.968 -0.412 RESID 17 (I): CA 59.491 59.491 60.272 -0.781 RESID 17 (I): CB 42.437 42.437 42.013 0.424 RESID 17 (I): H 8.962 8.962 8.206 0.756 RESID 18 (N): N 122.798 122.798 122.692 0.106 RESID 18 (N): HA 5.539 5.539 5.009 0.530 RESID 18 (N): C 176.607 176.607 175.294 1.313 RESID 18 (N): CA 51.292 51.292 51.543 -0.251 RESID 18 (N): CB 39.343 39.343 40.383 -1.040 RESID 18 (N): H 8.404 8.404 8.502 -0.098 RESID 19 (T): C 175.737 175.737 174.857 0.880 RESID 19 (T): CA 62.695 62.695 63.856 -1.161 RESID 19 (T): CB 68.758 68.758 68.401 0.357 RESID 20 (T): N 113.750 113.750 114.774 -1.024 RESID 20 (T): HA 4.281 4.281 3.952 0.329 RESID 20 (T): C 173.630 173.630 173.189 0.441 RESID 20 (T): CA 64.559 64.559 63.330 1.229 RESID 20 (T): CB 69.925 69.925 67.692 2.233 RESID 20 (T): H 8.400 8.400 8.453 -0.053 RESID 21 (V): N 124.237 124.237 120.953 3.284 RESID 21 (V): HA 4.248 4.248 4.296 -0.048 RESID 21 (V): C 175.464 175.464 175.121 0.343 RESID 21 (V): CA 62.273 62.273 61.163 1.111 RESID 21 (V): H 7.953 7.953 7.745 0.208 RESID 22 (S): HA 5.542 5.542 4.966 0.576 RESID 22 (S): C 173.145 173.145 173.498 -0.353 RESID 22 (S): CA 58.153 58.153 57.730 0.423 RESID 22 (S): CB 64.768 64.768 63.936 0.832 RESID 23 (K): N 124.177 124.177 126.590 -2.413 RESID 23 (K): HA 4.510 4.510 4.409 0.101 RESID 23 (K): C 173.847 173.847 174.247 -0.400 RESID 23 (K): CA 54.951 54.951 54.920 0.031 RESID 23 (K): CB 36.916 36.916 34.953 1.963 RESID 23 (K): H 9.372 9.372 7.868 1.504 RESID 24 (Q): N 128.777 128.777 125.212 3.565 RESID 24 (Q): HA 3.684 3.684 4.357 -0.673 RESID 24 (Q): C 173.229 173.229 174.142 -0.913 RESID 24 (Q): CA 56.128 56.128 53.916 2.212 RESID 24 (Q): CB 29.518 29.518 31.190 -1.672 RESID 24 (Q): H 8.742 8.742 8.278 0.464 RESID 25 (F): N 128.481 128.481 119.038 9.443 RESID 25 (F): HA 5.005 5.005 4.708 0.297 RESID 25 (F): C 174.268 174.268 173.496 0.772 RESID 25 (F): CA 56.358 56.358 54.323 2.035 RESID 25 (F): CB 40.833 40.833 40.599 0.234 RESID 25 (F): H 7.728 7.728 6.485 1.243 RESID 26 (F): N 114.641 114.641 118.498 -3.857 RESID 26 (F): HA 5.527 5.527 5.093 0.434 RESID 26 (F): C 175.679 175.679 175.237 0.442 RESID 26 (F): CA 56.151 56.151 55.729 0.422 RESID 26 (F): CB 42.737 42.737 42.303 0.434 RESID 26 (F): H 9.354 9.354 7.803 1.551 RESID 27 (A): N 123.352 123.352 124.115 -0.763 RESID 27 (A): HA 5.205 5.205 4.983 0.222 RESID 27 (A): C 174.966 174.966 175.475 -0.509 RESID 27 (A): CA 49.946 49.946 50.743 -0.797 RESID 27 (A): CB 21.890 21.890 21.516 0.374 RESID 27 (A): H 8.935 8.935 9.363 -0.428 RESID 28 (V): N 122.875 122.875 124.328 -1.453 RESID 28 (V): HA 4.667 4.667 4.943 -0.276 RESID 28 (V): C 177.371 177.371 175.239 2.132 RESID 28 (V): CA 61.214 61.214 60.549 0.665 RESID 28 (V): CB 34.295 34.295 34.581 -0.286 RESID 28 (V): H 8.933 8.933 8.559 0.374 RESID 29 (G): N 118.628 118.628 113.813 4.815 RESID 29 (G): C 171.637 171.637 172.206 -0.569 RESID 29 (G): CA 45.056 45.056 43.347 1.709 RESID 29 (G): H 9.852 9.852 8.519 1.333 RESID 30 (T): N 119.749 119.749 119.861 -0.112 RESID 30 (T): HA 5.033 5.033 5.185 -0.152 RESID 30 (T): C 173.854 173.854 173.638 0.216 RESID 30 (T): CA 62.384 62.384 61.495 0.888 RESID 30 (T): CB 69.631 69.631 71.086 -1.455 RESID 30 (T): H 8.632 8.632 7.917 0.715 RESID 31 (Y): N 126.778 126.778 127.021 -0.243 RESID 31 (Y): HA 5.019 5.019 4.991 0.028 RESID 31 (Y): C 179.438 179.438 178.241 1.197 RESID 31 (Y): CA 58.012 58.012 57.677 0.335 RESID 31 (Y): CB 40.870 40.870 39.801 1.069 RESID 31 (Y): H 9.411 9.411 9.388 0.023 RESID 32 (S): N 118.249 118.249 118.432 -0.183 RESID 32 (S): HA 4.112 4.112 4.200 -0.088 RESID 32 (S): C 174.175 174.175 174.981 -0.806 RESID 32 (S): CA 61.407 61.407 61.071 0.336 RESID 32 (S): CB 62.779 62.779 62.873 -0.094 RESID 32 (S): H 9.767 9.767 8.554 1.213 RESID 33 (D): N 119.614 119.614 120.224 -0.610 RESID 33 (D): HA 4.734 4.734 4.738 -0.004 RESID 33 (D): C 177.097 177.097 177.033 0.064 RESID 33 (D): CA 52.676 52.676 54.169 -1.493 RESID 33 (D): CB 40.521 40.521 40.102 0.418 RESID 33 (D): H 7.702 7.702 7.878 -0.176 RESID 34 (G): N 108.749 108.749 107.809 0.940 RESID 34 (G): C 174.828 174.828 174.578 0.250 RESID 34 (G): CA 45.293 45.293 45.663 -0.370 RESID 34 (G): H 8.420 8.420 8.404 0.016 RESID 35 (T): N 113.544 113.544 117.323 -3.779 RESID 35 (T): HA 4.297 4.297 4.380 -0.083 RESID 35 (T): C 173.074 173.074 173.638 -0.564 RESID 35 (T): CA 62.762 62.762 63.496 -0.734 RESID 35 (T): CB 71.079 71.079 69.803 1.276 RESID 35 (T): H 7.863 7.863 7.795 0.068 RESID 36 (K): N 118.248 118.248 124.962 -6.714 RESID 36 (K): HA 5.927 5.927 5.505 0.422 RESID 36 (K): C 176.847 176.847 175.481 1.366 RESID 36 (K): CA 54.531 54.531 54.993 -0.462 RESID 36 (K): CB 36.923 36.923 35.928 0.995 RESID 36 (K): H 8.374 8.374 8.592 -0.218 RESID 37 (A): N 121.621 121.621 124.959 -3.338 RESID 37 (A): HA 4.668 4.668 4.637 0.031 RESID 37 (A): C 175.556 175.556 174.716 0.840 RESID 37 (A): CA 51.377 51.377 51.517 -0.140 RESID 37 (A): CB 23.537 23.537 21.878 1.659 RESID 37 (A): H 8.892 8.892 8.475 0.417 RESID 38 (D): N 121.602 121.602 120.129 1.473 RESID 38 (D): HA 4.860 4.860 4.993 -0.133 RESID 38 (D): C 176.487 176.487 175.985 0.502 RESID 38 (D): CA 55.234 55.234 53.677 1.557 RESID 38 (D): CB 40.775 40.775 40.840 -0.065 RESID 38 (D): H 8.983 8.983 8.435 0.548 RESID 39 (L): N 128.342 128.342 122.825 5.517 RESID 39 (L): HA 4.861 4.861 4.734 0.127 RESID 39 (L): C 177.565 177.565 177.654 -0.089 RESID 39 (L): CA 53.590 53.590 54.118 -0.528 RESID 39 (L): CB 43.933 43.933 41.835 2.098 RESID 39 (L): H 9.218 9.218 8.623 0.595 RESID 40 (T): N 122.567 122.567 116.730 5.837 RESID 40 (T): HA 4.526 4.526 4.500 0.026 RESID 40 (T): C 174.562 174.562 176.220 -1.658 RESID 40 (T): CA 69.870 69.870 66.961 2.909 RESID 40 (T): CB 69.268 69.268 68.622 0.646 RESID 40 (T): H 8.983 8.983 8.486 0.497 RESID 41 (S): N 109.895 109.895 112.543 -2.648 RESID 41 (S): HA 4.465 4.465 4.590 -0.125 RESID 41 (S): C 174.686 174.686 174.987 -0.301 RESID 41 (S): CA 59.960 59.960 59.189 0.771 RESID 41 (S): CB 63.643 63.643 63.209 0.435 RESID 41 (S): H 8.749 8.749 8.602 0.147 RESID 42 (S): N 117.037 117.037 116.241 0.796 RESID 42 (S): HA 4.706 4.706 4.741 -0.035 RESID 42 (S): C 175.240 175.240 174.865 0.375 RESID 42 (S): CA 59.742 59.742 58.923 0.819 RESID 42 (S): CB 64.724 64.724 64.769 -0.045 RESID 42 (S): H 8.056 8.056 7.857 0.199 RESID 43 (V): N 113.914 113.914 120.200 -6.286 RESID 43 (V): HA 4.312 4.312 4.900 -0.588 RESID 43 (V): C 174.501 174.501 175.122 -0.621 RESID 43 (V): CA 61.072 61.072 59.885 1.187 RESID 43 (V): CB 32.398 32.398 32.174 0.224 RESID 43 (V): H 7.498 7.498 8.223 -0.725 RESID 44 (T): N 116.194 116.194 121.565 -5.371 RESID 44 (T): HA 4.515 4.515 4.700 -0.185 RESID 44 (T): C 175.110 175.110 174.116 0.994 RESID 44 (T): CA 62.468 62.468 62.452 0.016 RESID 44 (T): CB 69.914 69.914 69.715 0.200 RESID 44 (T): H 9.020 9.020 7.943 1.077 RESID 45 (W): N 133.716 133.716 128.520 5.196 RESID 45 (W): HA 5.384 5.384 4.732 0.652 RESID 45 (W): C 176.565 176.565 176.186 0.379 RESID 45 (W): CA 56.734 56.734 57.145 -0.411 RESID 45 (W): CB 31.495 31.495 30.042 1.453 RESID 45 (W): H 9.667 9.667 8.831 0.836 RESID 46 (S): N 117.142 117.142 118.753 -1.611 RESID 46 (S): HA 4.620 4.620 4.864 -0.244 RESID 46 (S): C 171.333 171.333 172.676 -1.343 RESID 46 (S): CA 58.013 58.013 57.708 0.305 RESID 46 (S): CB 65.605 65.605 66.898 -1.293 RESID 46 (S): H 10.001 10.001 8.289 1.712 RESID 47 (S): N 112.791 112.791 115.709 -2.918 RESID 47 (S): HA 5.530 5.530 5.261 0.269 RESID 47 (S): C 176.141 176.141 175.557 0.584 RESID 47 (S): CA 53.591 53.591 55.637 -2.046 RESID 47 (S): CB 66.167 66.167 65.134 1.033 RESID 47 (S): H 8.594 8.594 8.437 0.157 RESID 48 (S): N 122.562 122.562 120.442 2.120 RESID 48 (S): HA 4.289 4.289 4.328 -0.039 RESID 48 (S): C 174.767 174.767 175.928 -1.161 RESID 48 (S): CA 60.419 60.419 60.536 -0.117 RESID 48 (S): CB 62.630 62.630 63.523 -0.893 RESID 48 (S): H 9.685 9.685 8.533 1.152 RESID 49 (N): N 118.253 118.253 121.609 -3.356 RESID 49 (N): HA 4.733 4.733 4.781 -0.048 RESID 49 (N): C 175.845 175.845 174.841 1.004 RESID 49 (N): CA 53.566 53.566 53.265 0.301 RESID 49 (N): CB 38.084 38.084 37.608 0.476 RESID 49 (N): H 8.006 8.006 7.880 0.126 RESID 50 (Q): HA 4.544 4.544 4.310 0.234 RESID 50 (Q): C 175.944 175.944 176.995 -1.051 RESID 50 (Q): CA 57.462 57.462 58.417 -0.955 RESID 50 (Q): CB 28.913 28.913 29.167 -0.254 RESID 51 (S): N 113.229 113.229 114.062 -0.833 RESID 51 (S): HA 4.302 4.302 4.361 -0.059 RESID 51 (S): C 173.524 173.524 175.897 -2.373 RESID 51 (S): CA 59.973 59.973 60.604 -0.631 RESID 51 (S): CB 62.832 62.832 63.529 -0.697 RESID 51 (S): H 8.205 8.205 8.454 -0.249 RESID 52 (Q): N 116.510 116.510 118.602 -2.092 RESID 52 (Q): HA 4.558 4.558 4.433 0.125 RESID 52 (Q): C 176.697 176.697 173.835 2.862 RESID 52 (Q): CA 56.116 56.116 55.583 0.533 RESID 52 (Q): CB 29.584 29.584 29.658 -0.074 RESID 52 (Q): H 7.277 7.277 8.040 -0.763 RESID 53 (A): N 119.325 119.325 119.210 0.115 RESID 53 (A): HA 4.908 4.908 4.742 0.166 RESID 53 (A): C 174.225 174.225 174.858 -0.633 RESID 53 (A): CA 52.378 52.378 51.303 1.075 RESID 53 (A): CB 22.096 22.096 22.350 -0.254 RESID 53 (A): H 8.150 8.150 7.158 0.992 RESID 54 (K): N 120.764 120.764 120.482 0.282 RESID 54 (K): HA 4.909 4.909 4.820 0.089 RESID 54 (K): C 173.892 173.892 174.335 -0.443 RESID 54 (K): CA 53.762 53.762 55.108 -1.346 RESID 54 (K): CB 36.108 36.108 36.203 -0.095 RESID 54 (K): H 8.397 8.397 8.162 0.235 RESID 55 (V): N 118.409 118.409 123.134 -4.725 RESID 55 (V): HA 4.933 4.933 4.375 0.558 RESID 55 (V): C 172.770 172.770 174.896 -2.126 RESID 55 (V): CA 58.070 58.070 61.459 -3.389 RESID 55 (V): CB 34.874 34.874 33.293 1.581 RESID 55 (V): H 8.748 8.748 8.477 0.271 RESID 56 (S): N 119.976 119.976 124.968 -4.992 RESID 56 (S): HA 4.364 4.364 4.730 -0.366 RESID 56 (S): C 174.635 174.635 172.897 1.738 RESID 56 (S): CA 57.399 57.399 57.844 -0.445 RESID 56 (S): CB 63.633 63.633 63.684 -0.051 RESID 56 (S): H 7.851 7.851 8.671 -0.820 RESID 57 (N): N 124.627 124.627 123.955 0.672 RESID 57 (N): HA 5.257 5.257 4.939 0.318 RESID 57 (N): C 174.450 174.450 173.977 0.473 RESID 57 (N): CA 53.388 53.388 52.418 0.970 RESID 57 (N): CB 41.530 41.530 40.096 1.434 RESID 57 (N): H 9.190 9.190 8.360 0.830 RESID 58 (A): N 127.007 127.007 124.544 2.463 RESID 58 (A): HA 4.338 4.338 4.599 -0.261 RESID 58 (A): C 178.628 178.628 177.920 0.708 RESID 58 (A): CA 52.228 52.228 51.230 0.998 RESID 58 (A): CB 18.910 18.910 20.342 -1.432 RESID 58 (A): H 8.121 8.121 8.508 -0.387 RESID 59 (S): N 116.407 116.407 113.337 3.070 RESID 59 (S): HA 4.888 4.888 4.199 0.689 RESID 59 (S): C 176.729 176.729 175.672 1.057 RESID 59 (S): CA 62.500 62.500 60.955 1.545 RESID 59 (S): CB 63.113 63.113 63.278 -0.165 RESID 59 (S): H 8.767 8.767 8.636 0.131 RESID 60 (E): N 117.093 117.093 118.581 -1.488 RESID 60 (E): HA 4.232 4.232 4.298 -0.066 RESID 60 (E): C 177.467 177.467 177.412 0.055 RESID 60 (E): CA 58.716 58.716 57.247 1.469 RESID 60 (E): CB 29.611 29.611 29.936 -0.325 RESID 60 (E): H 9.190 9.190 8.531 0.659 RESID 61 (T): N 107.270 107.270 109.467 -2.197 RESID 61 (T): HA 4.820 4.820 4.475 0.345 RESID 61 (T): C 173.068 173.068 174.982 -1.914 RESID 61 (T): CA 59.191 59.191 60.795 -1.604 RESID 61 (T): CB 69.219 69.219 69.863 -0.644 RESID 61 (T): H 7.369 7.369 7.601 -0.232 RESID 62 (K): N 122.917 122.917 122.982 -0.065 RESID 62 (K): HA 3.686 3.686 4.154 -0.468 RESID 62 (K): C 178.225 178.225 177.068 1.157 RESID 62 (K): CA 58.121 58.121 58.141 -0.020 RESID 62 (K): CB 33.290 33.290 32.546 0.744 RESID 62 (K): H 6.924 6.924 7.782 -0.858 RESID 63 (G): N 111.784 111.784 109.401 2.383 RESID 63 (G): C 171.831 171.831 172.134 -0.303 RESID 63 (G): CA 44.355 44.355 44.267 0.088 RESID 63 (G): H 7.966 7.966 8.551 -0.585 RESID 64 (L): N 120.854 120.854 120.868 -0.014 RESID 64 (L): HA 4.060 4.060 4.316 -0.256 RESID 64 (L): C 176.666 176.666 174.486 2.180 RESID 64 (L): CA 55.563 55.563 53.787 1.776 RESID 64 (L): CB 43.073 43.073 44.089 -1.016 RESID 64 (L): H 7.785 7.785 7.604 0.181 RESID 65 (V): N 135.184 135.184 126.205 8.979 RESID 65 (V): HA 4.636 4.636 4.359 0.277 RESID 65 (V): C 174.956 174.956 174.503 0.453 RESID 65 (V): CA 61.323 61.323 61.068 0.255 RESID 65 (V): CB 32.996 32.996 35.495 -2.498 RESID 65 (V): H 8.973 8.973 7.785 1.188 RESID 66 (T): N 121.955 121.955 118.027 3.928 RESID 66 (T): HA 4.774 4.774 4.687 0.087 RESID 66 (T): C 174.266 174.266 173.942 0.324 RESID 66 (T): CA 61.225 61.225 60.314 0.911 RESID 66 (T): CB 71.190 71.190 70.515 0.675 RESID 66 (T): H 8.947 8.947 8.410 0.537 RESID 67 (G): N 114.304 114.304 114.381 -0.077 RESID 67 (G): C 172.326 172.326 174.539 -2.213 RESID 67 (G): CA 46.232 46.232 43.876 2.356 RESID 67 (G): H 9.201 9.201 8.230 0.971 RESID 68 (I): N 126.492 126.492 125.613 0.879 RESID 68 (I): HA 4.123 4.123 3.977 0.146 RESID 68 (I): C 175.021 175.021 176.114 -1.093 RESID 68 (I): CA 61.608 61.608 61.014 0.594 RESID 68 (I): CB 39.154 39.154 37.642 1.512 RESID 68 (I): H 8.927 8.927 8.565 0.362 RESID 69 (A): N 122.378 122.378 118.918 3.460 RESID 69 (A): HA 4.395 4.395 4.455 -0.060 RESID 69 (A): C 174.111 174.111 175.266 -1.155 RESID 69 (A): CA 51.859 51.859 52.538 -0.679 RESID 69 (A): CB 22.057 22.057 19.979 2.078 RESID 69 (A): H 8.413 8.413 7.491 0.922 RESID 70 (S): N 110.668 110.668 117.559 -6.891 RESID 70 (S): HA 4.013 4.013 4.588 -0.576 RESID 70 (S): C 174.180 174.180 173.714 0.466 RESID 70 (S): CA 58.620 58.620 57.125 1.495 RESID 70 (S): CB 64.114 64.114 65.128 -1.014 RESID 70 (S): H 8.109 8.109 7.694 0.415 RESID 71 (G): N 108.506 108.506 108.346 0.160 RESID 71 (G): C 170.868 170.868 173.406 -2.538 RESID 71 (G): CA 44.343 44.343 45.204 -0.861 RESID 71 (G): H 8.055 8.055 8.927 -0.872 RESID 72 (N): N 116.234 116.234 117.863 -1.629 RESID 72 (N): HA 4.892 4.892 5.468 -0.576 RESID 72 (N): C 171.109 171.109 173.044 -1.935 RESID 72 (N): CA 51.409 51.409 51.704 -0.295 RESID 72 (N): CB 39.972 39.972 40.752 -0.780 RESID 72 (N): H 8.238 8.238 8.406 -0.168 RESID 73 (P): C 173.522 173.522 175.879 -2.357 RESID 73 (P): CA 63.322 63.322 62.392 0.930 RESID 73 (P): CB 32.053 32.053 32.894 -0.841 RESID 74 (T): N 115.192 115.192 117.119 -1.927 RESID 74 (T): HA 4.399 4.399 4.670 -0.271 RESID 74 (T): C 173.467 173.467 173.636 -0.169 RESID 74 (T): CA 61.852 61.852 62.239 -0.387 RESID 74 (T): CB 70.609 70.609 70.974 -0.365 RESID 74 (T): H 8.775 8.775 7.976 0.799 RESID 75 (I): HA 4.883 4.883 4.931 -0.048 RESID 75 (I): CA 61.787 61.787 58.362 3.425 RESID 75 (I): CB 36.867 36.867 37.824 -0.957 RESID 76 (I): N 126.694 126.694 128.111 -1.417 RESID 76 (I): HA 4.675 4.675 4.511 0.164 RESID 76 (I): C 173.870 173.870 174.512 -0.642 RESID 76 (I): CA 60.543 60.543 60.068 0.475 RESID 76 (I): CB 40.920 40.920 40.316 0.604 RESID 76 (I): H 8.982 8.982 8.086 0.896 RESID 77 (A): N 126.455 126.455 130.753 -4.298 RESID 77 (A): HA 4.499 4.499 4.987 -0.488 RESID 77 (A): C 175.857 175.857 176.052 -0.195 RESID 77 (A): CA 49.793 49.793 49.703 0.090 RESID 77 (A): CB 21.672 21.672 21.424 0.248 RESID 77 (A): H 8.431 8.431 8.664 -0.233 RESID 78 (T): N 116.767 116.767 120.185 -3.418 RESID 78 (T): HA 4.849 4.849 4.576 0.273 RESID 78 (T): C 173.211 173.211 172.672 0.539 RESID 78 (T): CA 61.343 61.343 61.677 -0.334 RESID 78 (T): CB 71.627 71.627 70.808 0.819 RESID 78 (T): H 8.135 8.135 8.091 0.044 RESID 79 (Y): N 127.950 127.950 128.829 -0.879 RESID 79 (Y): HA 4.629 4.629 4.690 -0.061 RESID 79 (Y): C 174.921 174.921 175.167 -0.246 RESID 79 (Y): CA 57.506 57.506 56.441 1.065 RESID 79 (Y): CB 40.572 40.572 39.488 1.084 RESID 79 (Y): H 9.136 9.136 8.950 0.186 RESID 80 (G): N 118.393 118.393 116.544 1.849 RESID 80 (G): C 174.902 174.902 174.718 0.184 RESID 80 (G): CA 46.869 46.869 46.173 0.696 RESID 80 (G): H 8.786 8.786 8.293 0.493 RESID 81 (S): N 113.872 113.872 119.432 -5.560 RESID 81 (S): HA 4.348 4.348 4.517 -0.169 RESID 81 (S): C 173.279 173.279 174.128 -0.849 RESID 81 (S): CA 58.658 58.658 58.627 0.031 RESID 81 (S): CB 63.490 63.490 63.721 -0.231 RESID 81 (S): H 7.878 7.878 8.406 -0.528 RESID 82 (V): N 124.320 124.320 124.349 -0.029 RESID 82 (V): HA 4.249 4.249 4.353 -0.104 RESID 82 (V): C 173.455 173.455 174.135 -0.680 RESID 82 (V): CA 61.652 61.652 61.922 -0.270 RESID 82 (V): CB 33.466 33.466 34.704 -1.238 RESID 82 (V): H 7.845 7.845 7.499 0.346 RESID 83 (S): N 119.056 119.056 121.102 -2.046 RESID 83 (S): HA 5.507 5.507 5.079 0.428 RESID 83 (S): C 173.841 173.841 173.407 0.434 RESID 83 (S): CA 56.624 56.624 56.468 0.156 RESID 83 (S): CB 66.733 66.733 66.548 0.185 RESID 83 (S): H 8.549 8.549 8.450 0.099 RESID 84 (G): N 111.431 111.431 108.845 2.586 RESID 84 (G): C 171.253 171.253 172.122 -0.869 RESID 84 (G): CA 44.283 44.283 44.359 -0.076 RESID 84 (G): H 8.957 8.957 8.641 0.316 RESID 85 (N): N 114.909 114.909 120.235 -5.326 RESID 85 (N): HA 5.899 5.899 5.176 0.723 RESID 85 (N): C 174.553 174.553 174.679 -0.126 RESID 85 (N): CA 52.794 52.794 52.450 0.344 RESID 85 (N): CB 43.146 43.146 41.312 1.833 RESID 85 (N): H 8.752 8.752 8.510 0.242 RESID 86 (T): N 114.501 114.501 113.242 1.259 RESID 86 (T): HA 4.677 4.677 4.674 0.003 RESID 86 (T): C 170.890 170.890 173.004 -2.114 RESID 86 (T): CA 61.715 61.715 60.318 1.397 RESID 86 (T): CB 70.636 70.636 71.844 -1.208 RESID 86 (T): H 8.922 8.922 8.470 0.452 RESID 87 (I): N 125.857 125.857 122.171 3.686 RESID 87 (I): HA 4.542 4.542 4.190 0.352 RESID 87 (I): C 175.495 175.495 174.247 1.248 RESID 87 (I): CA 61.243 61.243 60.897 0.346 RESID 87 (I): CB 39.423 39.423 38.857 0.566 RESID 87 (I): H 8.020 8.020 8.457 -0.437 RESID 88 (L): N 129.304 129.304 130.227 -0.923 RESID 88 (L): HA 4.683 4.683 4.805 -0.122 RESID 88 (L): C 174.979 174.979 174.868 0.111 RESID 88 (L): CA 53.738 53.738 53.435 0.303 RESID 88 (L): CB 45.636 45.636 44.799 0.837 RESID 88 (L): H 8.797 8.797 8.060 0.737 RESID 89 (T): N 117.751 117.751 122.193 -4.442 RESID 89 (T): HA 4.749 4.749 4.568 0.181 RESID 89 (T): C 173.269 173.269 173.401 -0.132 RESID 89 (T): CA 62.794 62.794 61.348 1.446 RESID 89 (T): CB 70.202 70.202 71.046 -0.843 RESID 89 (T): H 7.882 7.882 8.231 -0.349 RESID 90 (V): N 127.485 127.485 124.837 2.648 RESID 90 (V): HA 4.837 4.837 3.987 0.850 RESID 90 (V): C 176.460 176.460 174.920 1.540 RESID 90 (V): CA 60.411 60.411 62.612 -2.201 RESID 90 (V): CB 31.659 31.659 30.944 0.715 RESID 90 (V): H 9.139 9.139 8.318 0.821 RESID 91 (N): N 126.674 126.674 127.198 -0.524 RESID 91 (N): HA 4.839 4.839 4.945 -0.106 RESID 91 (N): C 174.311 174.311 173.609 0.702 RESID 91 (N): CA 52.779 52.779 51.461 1.318 RESID 91 (N): CB 40.777 40.777 42.635 -1.858 RESID 91 (N): H 8.992 8.992 9.046 -0.055 RESID 92 (K): N 122.622 122.622 124.345 -1.723 RESID 92 (K): HA 4.418 4.418 4.356 0.062 RESID 92 (K): C 176.757 176.757 175.885 0.872 RESID 92 (K): CA 56.470 56.470 57.032 -0.562 RESID 92 (K): CB 33.302 33.302 33.510 -0.208 RESID 92 (K): H 8.556 8.556 8.473 0.083 RESID 93 (T): N 119.358 119.358 118.342 1.016 RESID 93 (T): HA 4.315 4.315 4.483 -0.168 RESID 93 (T): C 174.018 174.018 174.156 -0.138 RESID 93 (T): CA 62.060 62.060 61.862 0.198 RESID 93 (T): CB 69.715 69.715 69.705 0.010 RESID 93 (T): H 8.439 8.439 8.427 0.012 RESID 94 (D): N 124.142 124.142 124.635 -0.493 RESID 94 (D): HA 4.665 4.665 4.362 0.303 RESID 94 (D): C 175.464 175.464 175.325 0.139 RESID 94 (D): CA 54.515 54.515 55.546 -1.031 RESID 94 (D): CB 41.117 41.117 39.932 1.185 RESID 94 (D): H 8.583 8.583 8.962 -0.379 N HA C CA CB H RESID 4 (T): 1.841 -0.076 0.920 -0.405 -0.642 0.107 RESID 5 (L): 2.663 -0.559 -1.330 0.964 -0.476 0.378 RESID 6 (S): -0.291 0.244 -0.222 -0.414 0.531 0.268 RESID 7 (S): -1.768 -0.189 -0.707 0.127 -0.676 0.250 RESID 8 (I): -0.677 0.298 -0.452 0.310 1.996 0.412 RESID 9 (S): -2.995 0.030 0.266 -0.317 -0.437 -0.164 RESID 10 (I): 0.913 1.101 -0.515 -1.740 -0.116 0.305 RESID 11 (S): -0.695 -0.253 -3.058 -1.000 1.305 0.224 RESID 12 (P): ----- 0.277 -0.133 -2.222 2.680 ----- RESID 13 (I): -1.001 0.175 1.123 0.346 0.587 -0.002 RESID 14 (N): -2.431 0.324 1.384 -1.070 -0.576 0.032 RESID 15 (T): 3.815 0.173 0.382 -0.460 -0.265 0.666 RESID 16 (N): -2.582 0.003 0.294 -0.003 -1.085 0.174 RESID 17 (I): -3.116 0.465 -0.412 -0.781 0.424 0.756 RESID 18 (N): 0.106 0.530 1.313 -0.251 -1.040 -0.098 RESID 19 (T): ----- ----- 0.880 -1.161 0.357 ----- RESID 20 (T): -1.024 0.329 0.441 1.229 2.233 -0.053 RESID 21 (V): 3.284 -0.048 0.343 1.111 ----- 0.208 RESID 22 (S): ----- 0.576 -0.353 0.423 0.832 ----- RESID 23 (K): -2.413 0.101 -0.400 0.031 1.963 1.504 RESID 24 (Q): 3.565 -0.673 -0.913 2.212 -1.672 0.464 RESID 25 (F): 9.443 0.297 0.772 2.035 0.234 1.243 RESID 26 (F): -3.857 0.434 0.442 0.422 0.434 1.551 RESID 27 (A): -0.763 0.222 -0.509 -0.797 0.374 -0.428 RESID 28 (V): -1.453 -0.276 2.132 0.665 -0.286 0.374 RESID 29 (G): 4.815 ----- -0.569 1.709 ----- 1.333 RESID 30 (T): -0.112 -0.152 0.216 0.888 -1.455 0.715 RESID 31 (Y): -0.243 0.028 1.197 0.335 1.069 0.023 RESID 32 (S): -0.183 -0.088 -0.806 0.336 -0.094 1.213 RESID 33 (D): -0.610 -0.004 0.064 -1.493 0.418 -0.176 RESID 34 (G): 0.940 ----- 0.250 -0.370 ----- 0.016 RESID 35 (T): -3.779 -0.083 -0.564 -0.734 1.276 0.068 RESID 36 (K): -6.714 0.422 1.366 -0.462 0.995 -0.218 RESID 37 (A): -3.338 0.031 0.840 -0.140 1.659 0.417 RESID 38 (D): 1.473 -0.133 0.502 1.557 -0.065 0.548 RESID 39 (L): 5.517 0.127 -0.089 -0.528 2.098 0.595 RESID 40 (T): 5.837 0.026 -1.658 2.909 0.646 0.497 RESID 41 (S): -2.648 -0.125 -0.301 0.771 0.435 0.147 RESID 42 (S): 0.796 -0.035 0.375 0.819 -0.045 0.199 RESID 43 (V): -6.286 -0.588 -0.621 1.187 0.224 -0.725 RESID 44 (T): -5.371 -0.185 0.994 0.016 0.200 1.077 RESID 45 (W): 5.196 0.652 0.379 -0.411 1.453 0.836 RESID 46 (S): -1.611 -0.244 -1.343 0.305 -1.293 1.712 RESID 47 (S): -2.918 0.269 0.584 -2.046 1.033 0.157 RESID 48 (S): 2.120 -0.039 -1.161 -0.117 -0.893 1.152 RESID 49 (N): -3.356 -0.048 1.004 0.301 0.476 0.126 RESID 50 (Q): ----- 0.234 -1.051 -0.955 -0.254 ----- RESID 51 (S): -0.833 -0.059 -2.373 -0.631 -0.697 -0.249 RESID 52 (Q): -2.092 0.125 2.862 0.533 -0.074 -0.763 RESID 53 (A): 0.115 0.166 -0.633 1.075 -0.254 0.992 RESID 54 (K): 0.282 0.089 -0.443 -1.346 -0.095 0.235 RESID 55 (V): -4.725 0.558 -2.126 -3.389 1.581 0.271 RESID 56 (S): -4.992 -0.366 1.738 -0.445 -0.051 -0.820 RESID 57 (N): 0.672 0.318 0.473 0.970 1.434 0.830 RESID 58 (A): 2.463 -0.261 0.708 0.998 -1.432 -0.387 RESID 59 (S): 3.070 0.689 1.057 1.545 -0.165 0.131 RESID 60 (E): -1.488 -0.066 0.055 1.469 -0.325 0.659 RESID 61 (T): -2.197 0.345 -1.914 -1.604 -0.644 -0.232 RESID 62 (K): -0.065 -0.468 1.157 -0.020 0.744 -0.858 RESID 63 (G): 2.383 ----- -0.303 0.088 ----- -0.585 RESID 64 (L): -0.014 -0.256 2.180 1.776 -1.016 0.181 RESID 65 (V): 8.979 0.277 0.453 0.255 -2.498 1.188 RESID 66 (T): 3.928 0.087 0.324 0.911 0.675 0.537 RESID 67 (G): -0.077 ----- -2.213 2.356 ----- 0.971 RESID 68 (I): 0.879 0.146 -1.093 0.594 1.512 0.362 RESID 69 (A): 3.460 -0.060 -1.155 -0.679 2.078 0.922 RESID 70 (S): -6.891 -0.576 0.466 1.495 -1.014 0.415 RESID 71 (G): 0.160 ----- -2.538 -0.861 ----- -0.872 RESID 72 (N): -1.629 -0.576 -1.935 -0.295 -0.780 -0.168 RESID 73 (P): ----- ----- -2.357 0.930 -0.841 ----- RESID 74 (T): -1.927 -0.271 -0.169 -0.387 -0.365 0.799 RESID 75 (I): ----- -0.048 ----- 3.425 -0.957 ----- RESID 76 (I): -1.417 0.164 -0.642 0.475 0.604 0.896 RESID 77 (A): -4.298 -0.488 -0.195 0.090 0.248 -0.233 RESID 78 (T): -3.418 0.273 0.539 -0.334 0.819 0.044 RESID 79 (Y): -0.879 -0.061 -0.246 1.065 1.084 0.186 RESID 80 (G): 1.849 ----- 0.184 0.696 ----- 0.493 RESID 81 (S): -5.560 -0.169 -0.849 0.031 -0.231 -0.528 RESID 82 (V): -0.029 -0.104 -0.680 -0.270 -1.238 0.346 RESID 83 (S): -2.046 0.428 0.434 0.156 0.185 0.099 RESID 84 (G): 2.586 ----- -0.869 -0.076 ----- 0.316 RESID 85 (N): -5.326 0.723 -0.126 0.344 1.833 0.242 RESID 86 (T): 1.259 0.003 -2.114 1.397 -1.208 0.452 RESID 87 (I): 3.686 0.352 1.248 0.346 0.566 -0.437 RESID 88 (L): -0.923 -0.122 0.111 0.303 0.837 0.737 RESID 89 (T): -4.442 0.181 -0.132 1.446 -0.843 -0.349 RESID 90 (V): 2.648 0.850 1.540 -2.201 0.715 0.821 RESID 91 (N): -0.524 -0.106 0.702 1.318 -1.858 -0.055 RESID 92 (K): -1.723 0.062 0.872 -0.562 -0.208 0.083 RESID 93 (T): 1.016 -0.168 -0.138 0.198 0.010 0.012 RESID 94 (D): -0.493 0.303 0.139 -1.031 1.185 -0.379 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 86 Average Difference: 0.332 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 97 Average Difference: -0.020 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 91 Average Difference: 0.068 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 92 Average Difference: -0.158 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 84 Average Difference: -0.173 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 86 Average Difference: -0.280 +/- 0.565 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 124.521 -0.711 RESID 3 (A): HA 4.209 4.209 4.767 -0.558 RESID 3 (A): C 177.476 177.476 176.423 1.053 RESID 3 (A): CA 52.450 52.450 51.382 1.068 RESID 3 (A): CB 19.517 19.517 21.105 -1.588 RESID 3 (A): H 8.387 8.387 8.353 0.034 RESID 4 (T): N 113.060 113.060 113.139 -0.079 RESID 4 (T): HA 4.621 4.621 4.683 -0.062 RESID 4 (T): C 174.426 174.426 173.053 1.373 RESID 4 (T): CA 60.020 60.020 60.827 -0.807 RESID 4 (T): CB 71.041 71.041 71.275 -0.234 RESID 4 (T): H 8.593 8.593 8.448 0.145 RESID 5 (L): N 125.889 125.889 123.269 2.620 RESID 5 (L): HA 3.436 3.436 4.024 -0.588 RESID 5 (L): C 175.432 175.432 176.617 -1.185 RESID 5 (L): CA 56.191 56.191 55.420 0.771 RESID 5 (L): CB 41.259 41.259 42.438 -1.179 RESID 5 (L): H 8.888 8.888 8.569 0.319 RESID 6 (S): N 123.564 123.564 123.942 -0.378 RESID 6 (S): HA 4.574 4.574 4.455 0.119 RESID 6 (S): C 174.217 174.217 174.537 -0.320 RESID 6 (S): CA 59.688 59.688 59.824 -0.136 RESID 6 (S): CB 64.300 64.300 63.976 0.324 RESID 6 (S): H 9.155 9.155 8.997 0.158 RESID 7 (S): N 112.212 112.212 114.513 -2.301 RESID 7 (S): HA 4.499 4.499 4.780 -0.281 RESID 7 (S): C 171.592 171.592 172.369 -0.777 RESID 7 (S): CA 57.676 57.676 57.858 -0.182 RESID 7 (S): CB 64.795 64.795 65.603 -0.808 RESID 7 (S): H 7.913 7.913 7.612 0.301 RESID 8 (I): N 120.132 120.132 116.991 3.141 RESID 8 (I): HA 4.661 4.661 4.915 -0.254 RESID 8 (I): C 174.094 174.094 175.019 -0.925 RESID 8 (I): CA 60.317 60.317 59.600 0.717 RESID 8 (I): CB 42.926 42.926 41.166 1.760 RESID 8 (I): H 8.628 8.628 8.223 0.405 RESID 9 (S): N 120.939 120.939 119.545 1.394 RESID 9 (S): HA 4.907 4.907 4.926 -0.019 RESID 9 (S): C 173.176 173.176 173.612 -0.436 RESID 9 (S): CA 56.291 56.291 57.096 -0.805 RESID 9 (S): CB 65.325 65.325 66.290 -0.965 RESID 9 (S): H 8.761 8.761 8.998 -0.237 RESID 10 (I): N 126.047 126.047 122.806 3.241 RESID 10 (I): HA 5.477 5.477 4.503 0.974 RESID 10 (I): C 175.259 175.259 176.502 -1.243 RESID 10 (I): CA 59.092 59.092 60.880 -1.788 RESID 10 (I): CB 39.842 39.842 39.125 0.717 RESID 10 (I): H 8.852 8.852 8.464 0.388 RESID 11 (S): N 122.938 122.938 124.335 -1.397 RESID 11 (S): HA 4.704 4.704 4.970 -0.266 RESID 11 (S): C 170.288 170.288 173.113 -2.825 RESID 11 (S): CA 55.401 55.401 56.595 -1.194 RESID 11 (S): CB 65.248 65.248 62.597 2.651 RESID 11 (S): H 9.108 9.108 9.054 0.054 RESID 12 (P): HA 4.697 4.697 4.326 0.371 RESID 12 (P): C 175.467 175.467 175.726 -0.259 RESID 12 (P): CA 61.456 61.456 64.335 -2.879 RESID 12 (P): CB 34.906 34.906 32.071 2.835 RESID 13 (I): N 118.003 118.003 119.830 -1.827 RESID 13 (I): HA 4.351 4.351 4.159 0.192 RESID 13 (I): C 176.535 176.535 175.487 1.048 RESID 13 (I): CA 61.092 61.092 60.613 0.479 RESID 13 (I): CB 39.233 39.233 38.798 0.435 RESID 13 (I): H 8.233 8.233 8.321 -0.088 RESID 14 (N): N 122.727 122.727 122.569 0.158 RESID 14 (N): HA 4.776 4.776 4.464 0.312 RESID 14 (N): C 175.286 175.286 174.414 0.872 RESID 14 (N): CA 53.586 53.586 54.733 -1.147 RESID 14 (N): CB 37.496 37.496 38.263 -0.767 RESID 14 (N): H 8.501 8.501 8.676 -0.175 RESID 15 (T): N 114.899 114.899 114.529 0.370 RESID 15 (T): HA 4.587 4.587 4.513 0.074 RESID 15 (T): C 173.339 173.339 172.829 0.510 RESID 15 (T): CA 61.059 61.059 61.257 -0.198 RESID 15 (T): CB 69.683 69.683 69.531 0.152 RESID 15 (T): H 8.878 8.878 8.381 0.497 RESID 16 (N): N 119.994 119.994 124.109 -4.115 RESID 16 (N): HA 5.814 5.814 5.439 0.375 RESID 16 (N): C 173.995 173.995 173.534 0.461 RESID 16 (N): CA 52.386 52.386 52.793 -0.407 RESID 16 (N): CB 41.379 41.379 42.564 -1.185 RESID 16 (N): H 8.293 8.293 8.359 -0.066 RESID 17 (I): N 118.356 118.356 121.145 -2.789 RESID 17 (I): HA 4.723 4.723 4.197 0.526 RESID 17 (I): C 173.556 173.556 174.686 -1.130 RESID 17 (I): CA 59.491 59.491 60.165 -0.674 RESID 17 (I): CB 42.437 42.437 41.812 0.625 RESID 17 (I): H 8.962 8.962 8.382 0.580 RESID 18 (N): N 122.798 122.798 122.627 0.171 RESID 18 (N): HA 5.539 5.539 4.916 0.623 RESID 18 (N): C 176.607 176.607 175.550 1.057 RESID 18 (N): CA 51.292 51.292 51.958 -0.666 RESID 18 (N): CB 39.343 39.343 40.005 -0.662 RESID 18 (N): H 8.404 8.404 8.545 -0.141 RESID 19 (T): C 175.737 175.737 174.666 1.071 RESID 19 (T): CA 62.695 62.695 64.193 -1.498 RESID 19 (T): CB 68.758 68.758 68.431 0.327 RESID 20 (T): N 113.750 113.750 113.125 0.625 RESID 20 (T): HA 4.281 4.281 3.974 0.307 RESID 20 (T): C 173.630 173.630 173.307 0.323 RESID 20 (T): CA 64.559 64.559 63.003 1.556 RESID 20 (T): CB 69.925 69.925 67.301 2.624 RESID 20 (T): H 8.400 8.400 8.455 -0.055 RESID 21 (V): N 124.237 124.237 121.625 2.612 RESID 21 (V): HA 4.248 4.248 4.292 -0.044 RESID 21 (V): C 175.464 175.464 175.401 0.063 RESID 21 (V): CA 62.273 62.273 60.397 1.876 RESID 21 (V): H 7.953 7.953 7.801 0.152 RESID 22 (S): HA 5.542 5.542 4.850 0.692 RESID 22 (S): C 173.145 173.145 173.858 -0.713 RESID 22 (S): CA 58.153 58.153 57.419 0.735 RESID 22 (S): CB 64.768 64.768 64.232 0.536 RESID 23 (K): N 124.177 124.177 124.648 -0.471 RESID 23 (K): HA 4.510 4.510 4.451 0.059 RESID 23 (K): C 173.847 173.847 174.135 -0.288 RESID 23 (K): CA 54.951 54.951 55.404 -0.453 RESID 23 (K): CB 36.916 36.916 35.512 1.404 RESID 23 (K): H 9.372 9.372 8.052 1.320 RESID 24 (Q): N 128.777 128.777 125.007 3.770 RESID 24 (Q): HA 3.684 3.684 4.357 -0.673 RESID 24 (Q): C 173.229 173.229 174.057 -0.828 RESID 24 (Q): CA 56.128 56.128 53.942 2.186 RESID 24 (Q): CB 29.518 29.518 31.157 -1.639 RESID 24 (Q): H 8.742 8.742 8.277 0.465 RESID 25 (F): N 128.481 128.481 118.690 9.791 RESID 25 (F): HA 5.005 5.005 4.506 0.499 RESID 25 (F): C 174.268 174.268 173.388 0.880 RESID 25 (F): CA 56.358 56.358 54.410 1.948 RESID 25 (F): CB 40.833 40.833 40.350 0.483 RESID 25 (F): H 7.728 7.728 6.327 1.401 RESID 26 (F): N 114.641 114.641 118.322 -3.681 RESID 26 (F): HA 5.527 5.527 5.026 0.501 RESID 26 (F): C 175.679 175.679 175.071 0.608 RESID 26 (F): CA 56.151 56.151 55.924 0.227 RESID 26 (F): CB 42.737 42.737 42.495 0.242 RESID 26 (F): H 9.354 9.354 7.813 1.541 RESID 27 (A): N 123.352 123.352 123.819 -0.467 RESID 27 (A): HA 5.205 5.205 5.316 -0.111 RESID 27 (A): C 174.966 174.966 175.684 -0.718 RESID 27 (A): CA 49.946 49.946 50.530 -0.584 RESID 27 (A): CB 21.890 21.890 22.106 -0.216 RESID 27 (A): H 8.935 8.935 9.673 -0.738 RESID 28 (V): N 122.875 122.875 123.606 -0.731 RESID 28 (V): HA 4.667 4.667 4.861 -0.194 RESID 28 (V): C 177.371 177.371 175.080 2.291 RESID 28 (V): CA 61.214 61.214 60.442 0.772 RESID 28 (V): CB 34.295 34.295 34.588 -0.293 RESID 28 (V): H 8.933 8.933 8.880 0.053 RESID 29 (G): N 118.628 118.628 114.191 4.437 RESID 29 (G): C 171.637 171.637 172.215 -0.578 RESID 29 (G): CA 45.056 45.056 43.762 1.294 RESID 29 (G): H 9.852 9.852 8.635 1.217 RESID 30 (T): N 119.749 119.749 119.037 0.712 RESID 30 (T): HA 5.033 5.033 5.248 -0.215 RESID 30 (T): C 173.854 173.854 173.708 0.146 RESID 30 (T): CA 62.384 62.384 61.265 1.119 RESID 30 (T): CB 69.631 69.631 70.760 -1.129 RESID 30 (T): H 8.632 8.632 8.307 0.325 RESID 31 (Y): N 126.778 126.778 127.005 -0.227 RESID 31 (Y): HA 5.019 5.019 4.965 0.054 RESID 31 (Y): C 179.438 179.438 178.098 1.340 RESID 31 (Y): CA 58.012 58.012 58.011 0.001 RESID 31 (Y): CB 40.870 40.870 39.567 1.303 RESID 31 (Y): H 9.411 9.411 9.298 0.113 RESID 32 (S): N 118.249 118.249 119.425 -1.176 RESID 32 (S): HA 4.112 4.112 4.199 -0.087 RESID 32 (S): C 174.175 174.175 175.450 -1.275 RESID 32 (S): CA 61.407 61.407 60.868 0.539 RESID 32 (S): CB 62.779 62.779 63.158 -0.380 RESID 32 (S): H 9.767 9.767 8.993 0.774 RESID 33 (D): N 119.614 119.614 120.387 -0.773 RESID 33 (D): HA 4.734 4.734 4.610 0.124 RESID 33 (D): C 177.097 177.097 177.408 -0.311 RESID 33 (D): CA 52.676 52.676 53.632 -0.956 RESID 33 (D): CB 40.521 40.521 40.618 -0.097 RESID 33 (D): H 7.702 7.702 7.886 -0.184 RESID 34 (G): N 108.749 108.749 107.098 1.651 RESID 34 (G): C 174.828 174.828 174.546 0.282 RESID 34 (G): CA 45.293 45.293 45.363 -0.070 RESID 34 (G): H 8.420 8.420 8.517 -0.097 RESID 35 (T): N 113.544 113.544 116.112 -2.568 RESID 35 (T): HA 4.297 4.297 4.425 -0.128 RESID 35 (T): C 173.074 173.074 173.406 -0.332 RESID 35 (T): CA 62.762 62.762 62.168 0.594 RESID 35 (T): CB 71.079 71.079 70.141 0.938 RESID 35 (T): H 7.863 7.863 7.746 0.117 RESID 36 (K): N 118.248 118.248 121.599 -3.351 RESID 36 (K): HA 5.927 5.927 5.414 0.513 RESID 36 (K): C 176.847 176.847 175.302 1.545 RESID 36 (K): CA 54.531 54.531 55.198 -0.667 RESID 36 (K): CB 36.923 36.923 36.187 0.736 RESID 36 (K): H 8.374 8.374 8.431 -0.057 RESID 37 (A): N 121.621 121.621 124.514 -2.893 RESID 37 (A): HA 4.668 4.668 4.573 0.095 RESID 37 (A): C 175.556 175.556 174.631 0.925 RESID 37 (A): CA 51.377 51.377 51.861 -0.484 RESID 37 (A): CB 23.537 23.537 21.923 1.614 RESID 37 (A): H 8.892 8.892 8.538 0.354 RESID 38 (D): N 121.602 121.602 120.752 0.850 RESID 38 (D): HA 4.860 4.860 5.055 -0.195 RESID 38 (D): C 176.487 176.487 176.798 -0.311 RESID 38 (D): CA 55.234 55.234 54.108 1.126 RESID 38 (D): CB 40.775 40.775 41.039 -0.264 RESID 38 (D): H 8.983 8.983 8.502 0.481 RESID 39 (L): N 128.342 128.342 127.085 1.257 RESID 39 (L): HA 4.861 4.861 4.637 0.224 RESID 39 (L): C 177.565 177.565 177.433 0.132 RESID 39 (L): CA 53.590 53.590 54.095 -0.505 RESID 39 (L): CB 43.933 43.933 41.361 2.572 RESID 39 (L): H 9.218 9.218 8.651 0.567 RESID 40 (T): N 122.567 122.567 116.698 5.869 RESID 40 (T): HA 4.526 4.526 4.442 0.083 RESID 40 (T): C 174.562 174.562 176.129 -1.567 RESID 40 (T): CA 69.870 69.870 67.588 2.282 RESID 40 (T): CB 69.268 69.268 68.825 0.443 RESID 40 (T): H 8.983 8.983 8.998 -0.015 RESID 41 (S): N 109.895 109.895 112.463 -2.568 RESID 41 (S): HA 4.465 4.465 4.524 -0.059 RESID 41 (S): C 174.686 174.686 174.960 -0.274 RESID 41 (S): CA 59.960 59.960 59.789 0.170 RESID 41 (S): CB 63.643 63.643 63.365 0.278 RESID 41 (S): H 8.749 8.749 8.567 0.182 RESID 42 (S): N 117.037 117.037 117.527 -0.490 RESID 42 (S): HA 4.706 4.706 4.652 0.054 RESID 42 (S): C 175.240 175.240 175.400 -0.160 RESID 42 (S): CA 59.742 59.742 59.190 0.552 RESID 42 (S): CB 64.724 64.724 64.471 0.253 RESID 42 (S): H 8.056 8.056 7.811 0.245 RESID 43 (V): N 113.914 113.914 118.425 -4.511 RESID 43 (V): HA 4.312 4.312 4.613 -0.301 RESID 43 (V): C 174.501 174.501 175.256 -0.755 RESID 43 (V): CA 61.072 61.072 60.805 0.267 RESID 43 (V): CB 32.398 32.398 32.500 -0.102 RESID 43 (V): H 7.498 7.498 8.106 -0.608 RESID 44 (T): N 116.194 116.194 120.239 -4.045 RESID 44 (T): HA 4.515 4.515 4.703 -0.188 RESID 44 (T): C 175.110 175.110 173.767 1.343 RESID 44 (T): CA 62.468 62.468 62.291 0.177 RESID 44 (T): CB 69.914 69.914 70.466 -0.552 RESID 44 (T): H 9.020 9.020 8.316 0.704 RESID 45 (W): N 133.716 133.716 128.498 5.218 RESID 45 (W): HA 5.384 5.384 4.845 0.539 RESID 45 (W): C 176.565 176.565 175.813 0.752 RESID 45 (W): CA 56.734 56.734 56.979 -0.245 RESID 45 (W): CB 31.495 31.495 30.943 0.552 RESID 45 (W): H 9.667 9.667 8.834 0.833 RESID 46 (S): N 117.142 117.142 116.584 0.558 RESID 46 (S): HA 4.620 4.620 4.918 -0.298 RESID 46 (S): C 171.333 171.333 172.745 -1.412 RESID 46 (S): CA 58.013 58.013 57.191 0.822 RESID 46 (S): CB 65.605 65.605 67.451 -1.847 RESID 46 (S): H 10.001 10.001 8.294 1.707 RESID 47 (S): N 112.791 112.791 115.727 -2.936 RESID 47 (S): HA 5.530 5.530 5.207 0.323 RESID 47 (S): C 176.141 176.141 175.212 0.929 RESID 47 (S): CA 53.591 53.591 56.096 -2.505 RESID 47 (S): CB 66.167 66.167 65.586 0.581 RESID 47 (S): H 8.594 8.594 8.404 0.190 RESID 48 (S): N 122.562 122.562 118.880 3.682 RESID 48 (S): HA 4.289 4.289 4.364 -0.075 RESID 48 (S): C 174.767 174.767 175.996 -1.229 RESID 48 (S): CA 60.419 60.419 60.239 0.180 RESID 48 (S): CB 62.630 62.630 63.614 -0.984 RESID 48 (S): H 9.685 9.685 8.654 1.031 RESID 49 (N): N 118.253 118.253 121.446 -3.193 RESID 49 (N): HA 4.733 4.733 4.666 0.067 RESID 49 (N): C 175.845 175.845 174.962 0.883 RESID 49 (N): CA 53.566 53.566 52.880 0.686 RESID 49 (N): CB 38.084 38.084 36.761 1.323 RESID 49 (N): H 8.006 8.006 7.702 0.304 RESID 50 (Q): HA 4.544 4.544 4.343 0.201 RESID 50 (Q): C 175.944 175.944 178.322 -2.378 RESID 50 (Q): CA 57.462 57.462 58.538 -1.076 RESID 50 (Q): CB 28.913 28.913 29.441 -0.528 RESID 51 (S): N 113.229 113.229 114.944 -1.715 RESID 51 (S): HA 4.302 4.302 4.214 0.088 RESID 51 (S): C 173.524 173.524 175.855 -2.331 RESID 51 (S): CA 59.973 59.973 60.678 -0.706 RESID 51 (S): CB 62.832 62.832 62.973 -0.141 RESID 51 (S): H 8.205 8.205 8.468 -0.263 RESID 52 (Q): N 116.510 116.510 119.352 -2.842 RESID 52 (Q): HA 4.558 4.558 4.436 0.122 RESID 52 (Q): C 176.697 176.697 174.012 2.685 RESID 52 (Q): CA 56.116 56.116 55.189 0.927 RESID 52 (Q): CB 29.584 29.584 28.893 0.691 RESID 52 (Q): H 7.277 7.277 8.020 -0.743 RESID 53 (A): N 119.325 119.325 119.094 0.231 RESID 53 (A): HA 4.908 4.908 4.530 0.378 RESID 53 (A): C 174.225 174.225 174.897 -0.672 RESID 53 (A): CA 52.378 52.378 52.090 0.288 RESID 53 (A): CB 22.096 22.096 21.972 0.124 RESID 53 (A): H 8.150 8.150 7.192 0.958 RESID 54 (K): N 120.764 120.764 120.381 0.383 RESID 54 (K): HA 4.909 4.909 4.839 0.070 RESID 54 (K): C 173.892 173.892 174.620 -0.728 RESID 54 (K): CA 53.762 53.762 55.200 -1.438 RESID 54 (K): CB 36.108 36.108 36.712 -0.604 RESID 54 (K): H 8.397 8.397 8.008 0.389 RESID 55 (V): N 118.409 118.409 124.326 -5.917 RESID 55 (V): HA 4.933 4.933 4.322 0.611 RESID 55 (V): C 172.770 172.770 174.801 -2.031 RESID 55 (V): CA 58.070 58.070 61.197 -3.127 RESID 55 (V): CB 34.874 34.874 32.489 2.385 RESID 55 (V): H 8.748 8.748 8.574 0.174 RESID 56 (S): N 119.976 119.976 124.260 -4.284 RESID 56 (S): HA 4.364 4.364 4.659 -0.295 RESID 56 (S): C 174.635 174.635 172.864 1.771 RESID 56 (S): CA 57.399 57.399 57.755 -0.356 RESID 56 (S): CB 63.633 63.633 63.948 -0.315 RESID 56 (S): H 7.851 7.851 8.249 -0.398 RESID 57 (N): N 124.627 124.627 125.276 -0.649 RESID 57 (N): HA 5.257 5.257 4.922 0.335 RESID 57 (N): C 174.450 174.450 174.487 -0.037 RESID 57 (N): CA 53.388 53.388 52.095 1.293 RESID 57 (N): CB 41.530 41.530 39.649 1.881 RESID 57 (N): H 9.190 9.190 8.399 0.791 RESID 58 (A): N 127.007 127.007 126.019 0.988 RESID 58 (A): HA 4.338 4.338 4.673 -0.335 RESID 58 (A): C 178.628 178.628 178.908 -0.280 RESID 58 (A): CA 52.228 52.228 51.069 1.159 RESID 58 (A): CB 18.910 18.910 20.210 -1.300 RESID 58 (A): H 8.121 8.121 8.338 -0.217 RESID 59 (S): N 116.407 116.407 114.787 1.620 RESID 59 (S): HA 4.888 4.888 4.225 0.663 RESID 59 (S): C 176.729 176.729 176.022 0.707 RESID 59 (S): CA 62.500 62.500 61.056 1.444 RESID 59 (S): CB 63.113 63.113 62.952 0.161 RESID 59 (S): H 8.767 8.767 8.759 0.008 RESID 60 (E): N 117.093 117.093 120.162 -3.069 RESID 60 (E): HA 4.232 4.232 4.366 -0.134 RESID 60 (E): C 177.467 177.467 177.085 0.382 RESID 60 (E): CA 58.716 58.716 57.773 0.943 RESID 60 (E): CB 29.611 29.611 29.966 -0.355 RESID 60 (E): H 9.190 9.190 8.730 0.460 RESID 61 (T): N 107.270 107.270 108.863 -1.593 RESID 61 (T): HA 4.820 4.820 4.529 0.291 RESID 61 (T): C 173.068 173.068 173.828 -0.760 RESID 61 (T): CA 59.191 59.191 60.233 -1.042 RESID 61 (T): CB 69.219 69.219 69.432 -0.213 RESID 61 (T): H 7.369 7.369 7.531 -0.162 RESID 62 (K): N 122.917 122.917 123.902 -0.985 RESID 62 (K): HA 3.686 3.686 4.135 -0.449 RESID 62 (K): C 178.225 178.225 177.110 1.115 RESID 62 (K): CA 58.121 58.121 58.080 0.041 RESID 62 (K): CB 33.290 33.290 32.199 1.091 RESID 62 (K): H 6.924 6.924 7.398 -0.474 RESID 63 (G): N 111.784 111.784 110.213 1.571 RESID 63 (G): C 171.831 171.831 172.530 -0.699 RESID 63 (G): CA 44.355 44.355 44.528 -0.173 RESID 63 (G): H 7.966 7.966 8.629 -0.662 RESID 64 (L): N 120.854 120.854 120.533 0.321 RESID 64 (L): HA 4.060 4.060 4.361 -0.301 RESID 64 (L): C 176.666 176.666 174.409 2.257 RESID 64 (L): CA 55.563 55.563 53.694 1.869 RESID 64 (L): CB 43.073 43.073 44.362 -1.289 RESID 64 (L): H 7.785 7.785 7.714 0.071 RESID 65 (V): N 135.184 135.184 126.976 8.208 RESID 65 (V): HA 4.636 4.636 4.428 0.208 RESID 65 (V): C 174.956 174.956 174.726 0.230 RESID 65 (V): CA 61.323 61.323 61.025 0.298 RESID 65 (V): CB 32.996 32.996 35.955 -2.959 RESID 65 (V): H 8.973 8.973 7.965 1.008 RESID 66 (T): N 121.955 121.955 123.501 -1.546 RESID 66 (T): HA 4.774 4.774 4.572 0.202 RESID 66 (T): C 174.266 174.266 173.313 0.953 RESID 66 (T): CA 61.225 61.225 61.764 -0.539 RESID 66 (T): CB 71.190 71.190 70.451 0.739 RESID 66 (T): H 8.947 8.947 8.220 0.727 RESID 67 (G): N 114.304 114.304 114.156 0.148 RESID 67 (G): C 172.326 172.326 174.386 -2.060 RESID 67 (G): CA 46.232 46.232 43.893 2.339 RESID 67 (G): H 9.201 9.201 8.370 0.831 RESID 68 (I): N 126.492 126.492 125.630 0.862 RESID 68 (I): HA 4.123 4.123 3.925 0.198 RESID 68 (I): C 175.021 175.021 175.518 -0.497 RESID 68 (I): CA 61.608 61.608 63.330 -1.722 RESID 68 (I): CB 39.154 39.154 38.422 0.732 RESID 68 (I): H 8.927 8.927 8.649 0.278 RESID 69 (A): N 122.378 122.378 118.372 4.006 RESID 69 (A): HA 4.395 4.395 4.442 -0.047 RESID 69 (A): C 174.111 174.111 175.183 -1.072 RESID 69 (A): CA 51.859 51.859 52.490 -0.631 RESID 69 (A): CB 22.057 22.057 19.989 2.068 RESID 69 (A): H 8.413 8.413 7.533 0.880 RESID 70 (S): N 110.668 110.668 117.989 -7.321 RESID 70 (S): HA 4.013 4.013 4.543 -0.530 RESID 70 (S): C 174.180 174.180 173.562 0.618 RESID 70 (S): CA 58.620 58.620 57.229 1.391 RESID 70 (S): CB 64.114 64.114 65.136 -1.022 RESID 70 (S): H 8.109 8.109 7.694 0.415 RESID 71 (G): N 108.506 108.506 108.843 -0.337 RESID 71 (G): C 170.868 170.868 173.200 -2.332 RESID 71 (G): CA 44.343 44.343 45.569 -1.226 RESID 71 (G): H 8.055 8.055 9.027 -0.972 RESID 72 (N): N 116.234 116.234 116.984 -0.750 RESID 72 (N): HA 4.892 4.892 5.510 -0.618 RESID 72 (N): C 171.109 171.109 173.202 -2.093 RESID 72 (N): CA 51.409 51.409 51.017 0.392 RESID 72 (N): CB 39.972 39.972 40.020 -0.048 RESID 72 (N): H 8.238 8.238 8.136 0.102 RESID 73 (P): C 173.522 173.522 175.851 -2.329 RESID 73 (P): CA 63.322 63.322 62.703 0.619 RESID 73 (P): CB 32.053 32.053 33.799 -1.746 RESID 74 (T): N 115.192 115.192 117.061 -1.869 RESID 74 (T): HA 4.399 4.399 4.628 -0.229 RESID 74 (T): C 173.467 173.467 173.556 -0.089 RESID 74 (T): CA 61.852 61.852 62.275 -0.423 RESID 74 (T): CB 70.609 70.609 70.882 -0.273 RESID 74 (T): H 8.775 8.775 7.975 0.800 RESID 75 (I): HA 4.883 4.883 4.813 0.070 RESID 75 (I): CA 61.787 61.787 58.573 3.214 RESID 75 (I): CB 36.867 36.867 37.561 -0.694 RESID 76 (I): N 126.694 126.694 128.107 -1.413 RESID 76 (I): HA 4.675 4.675 4.580 0.095 RESID 76 (I): C 173.870 173.870 174.717 -0.847 RESID 76 (I): CA 60.543 60.543 58.424 2.119 RESID 76 (I): CB 40.920 40.920 38.278 2.643 RESID 76 (I): H 8.982 8.982 8.003 0.979 RESID 77 (A): N 126.455 126.455 130.782 -4.327 RESID 77 (A): HA 4.499 4.499 4.995 -0.496 RESID 77 (A): C 175.857 175.857 176.136 -0.279 RESID 77 (A): CA 49.793 49.793 49.760 0.033 RESID 77 (A): CB 21.672 21.672 21.287 0.385 RESID 77 (A): H 8.431 8.431 8.600 -0.169 RESID 78 (T): N 116.767 116.767 121.285 -4.518 RESID 78 (T): HA 4.849 4.849 4.588 0.261 RESID 78 (T): C 173.211 173.211 172.629 0.582 RESID 78 (T): CA 61.343 61.343 61.814 -0.471 RESID 78 (T): CB 71.627 71.627 70.639 0.988 RESID 78 (T): H 8.135 8.135 8.449 -0.314 RESID 79 (Y): N 127.950 127.950 129.758 -1.808 RESID 79 (Y): HA 4.629 4.629 4.728 -0.099 RESID 79 (Y): C 174.921 174.921 174.933 -0.012 RESID 79 (Y): CA 57.506 57.506 56.632 0.874 RESID 79 (Y): CB 40.572 40.572 39.625 0.947 RESID 79 (Y): H 9.136 9.136 8.749 0.387 RESID 80 (G): N 118.393 118.393 116.116 2.277 RESID 80 (G): C 174.902 174.902 174.805 0.097 RESID 80 (G): CA 46.869 46.869 45.811 1.058 RESID 80 (G): H 8.786 8.786 8.288 0.498 RESID 81 (S): N 113.872 113.872 119.503 -5.631 RESID 81 (S): HA 4.348 4.348 4.434 -0.086 RESID 81 (S): C 173.279 173.279 174.388 -1.109 RESID 81 (S): CA 58.658 58.658 58.563 0.095 RESID 81 (S): CB 63.490 63.490 63.778 -0.288 RESID 81 (S): H 7.878 7.878 8.453 -0.575 RESID 82 (V): N 124.320 124.320 123.859 0.461 RESID 82 (V): HA 4.249 4.249 4.259 -0.010 RESID 82 (V): C 173.455 173.455 174.097 -0.642 RESID 82 (V): CA 61.652 61.652 61.852 -0.200 RESID 82 (V): CB 33.466 33.466 34.332 -0.866 RESID 82 (V): H 7.845 7.845 7.329 0.516 RESID 83 (S): N 119.056 119.056 120.623 -1.567 RESID 83 (S): HA 5.507 5.507 5.121 0.386 RESID 83 (S): C 173.841 173.841 173.392 0.449 RESID 83 (S): CA 56.624 56.624 56.670 -0.046 RESID 83 (S): CB 66.733 66.733 66.588 0.145 RESID 83 (S): H 8.549 8.549 8.432 0.117 RESID 84 (G): N 111.431 111.431 108.445 2.986 RESID 84 (G): C 171.253 171.253 172.345 -1.092 RESID 84 (G): CA 44.283 44.283 44.421 -0.138 RESID 84 (G): H 8.957 8.957 8.551 0.406 RESID 85 (N): N 114.909 114.909 120.728 -5.819 RESID 85 (N): HA 5.899 5.899 5.219 0.680 RESID 85 (N): C 174.553 174.553 174.861 -0.308 RESID 85 (N): CA 52.794 52.794 52.054 0.740 RESID 85 (N): CB 43.146 43.146 41.213 1.933 RESID 85 (N): H 8.752 8.752 8.445 0.307 RESID 86 (T): N 114.501 114.501 114.298 0.203 RESID 86 (T): HA 4.677 4.677 4.752 -0.075 RESID 86 (T): C 170.890 170.890 173.474 -2.584 RESID 86 (T): CA 61.715 61.715 60.541 1.175 RESID 86 (T): CB 70.636 70.636 70.904 -0.268 RESID 86 (T): H 8.922 8.922 8.259 0.663 RESID 87 (I): N 125.857 125.857 122.013 3.844 RESID 87 (I): HA 4.542 4.542 4.172 0.370 RESID 87 (I): C 175.495 175.495 174.857 0.638 RESID 87 (I): CA 61.243 61.243 60.648 0.595 RESID 87 (I): CB 39.423 39.423 38.703 0.720 RESID 87 (I): H 8.020 8.020 8.325 -0.305 RESID 88 (L): N 129.304 129.304 129.404 -0.100 RESID 88 (L): HA 4.683 4.683 4.814 -0.131 RESID 88 (L): C 174.979 174.979 175.126 -0.147 RESID 88 (L): CA 53.738 53.738 53.559 0.179 RESID 88 (L): CB 45.636 45.636 45.663 -0.027 RESID 88 (L): H 8.797 8.797 8.055 0.742 RESID 89 (T): N 117.751 117.751 118.984 -1.233 RESID 89 (T): HA 4.749 4.749 4.700 0.049 RESID 89 (T): C 173.269 173.269 173.435 -0.166 RESID 89 (T): CA 62.794 62.794 61.575 1.219 RESID 89 (T): CB 70.202 70.202 72.197 -1.995 RESID 89 (T): H 7.882 7.882 8.904 -1.022 RESID 90 (V): N 127.485 127.485 123.720 3.765 RESID 90 (V): HA 4.837 4.837 4.162 0.675 RESID 90 (V): C 176.460 176.460 174.653 1.807 RESID 90 (V): CA 60.411 60.411 62.513 -2.102 RESID 90 (V): CB 31.659 31.659 32.265 -0.606 RESID 90 (V): H 9.139 9.139 8.273 0.866 RESID 91 (N): N 126.674 126.674 126.860 -0.186 RESID 91 (N): HA 4.839 4.839 4.885 -0.046 RESID 91 (N): C 174.311 174.311 173.604 0.707 RESID 91 (N): CA 52.779 52.779 51.869 0.910 RESID 91 (N): CB 40.777 40.777 41.356 -0.579 RESID 91 (N): H 8.992 8.992 8.297 0.695 RESID 92 (K): N 122.622 122.622 126.066 -3.444 RESID 92 (K): HA 4.418 4.418 4.491 -0.073 RESID 92 (K): C 176.757 176.757 177.353 -0.596 RESID 92 (K): CA 56.470 56.470 55.846 0.625 RESID 92 (K): CB 33.302 33.302 33.046 0.256 RESID 92 (K): H 8.556 8.556 8.631 -0.075 RESID 93 (T): N 119.358 119.358 116.843 2.515 RESID 93 (T): HA 4.315 4.315 4.059 0.256 RESID 93 (T): C 174.018 174.018 175.422 -1.404 RESID 93 (T): CA 62.060 62.060 63.264 -1.204 RESID 93 (T): CB 69.715 69.715 69.039 0.676 RESID 93 (T): H 8.439 8.439 8.669 -0.230 RESID 94 (D): N 124.142 124.142 121.802 2.340 RESID 94 (D): HA 4.665 4.665 4.442 0.223 RESID 94 (D): C 175.464 175.464 175.435 0.029 RESID 94 (D): CA 54.515 54.515 56.806 -2.291 RESID 94 (D): CB 41.117 41.117 40.229 0.888 RESID 94 (D): H 8.583 8.583 8.796 -0.213 N HA C CA CB H RESID 4 (T): -0.079 -0.062 1.373 -0.807 -0.234 0.145 RESID 5 (L): 2.620 -0.588 -1.185 0.771 -1.179 0.319 RESID 6 (S): -0.378 0.119 -0.320 -0.136 0.324 0.158 RESID 7 (S): -2.301 -0.281 -0.777 -0.182 -0.808 0.301 RESID 8 (I): 3.141 -0.254 -0.925 0.717 1.760 0.405 RESID 9 (S): 1.394 -0.019 -0.436 -0.805 -0.965 -0.237 RESID 10 (I): 3.241 0.974 -1.243 -1.788 0.717 0.388 RESID 11 (S): -1.397 -0.266 -2.825 -1.194 2.651 0.054 RESID 12 (P): ----- 0.371 -0.259 -2.879 2.835 ----- RESID 13 (I): -1.827 0.192 1.048 0.479 0.435 -0.088 RESID 14 (N): 0.158 0.312 0.872 -1.147 -0.767 -0.175 RESID 15 (T): 0.370 0.074 0.510 -0.198 0.152 0.497 RESID 16 (N): -4.115 0.375 0.461 -0.407 -1.185 -0.066 RESID 17 (I): -2.789 0.526 -1.130 -0.674 0.625 0.580 RESID 18 (N): 0.171 0.623 1.057 -0.666 -0.662 -0.141 RESID 19 (T): ----- ----- 1.071 -1.498 0.327 ----- RESID 20 (T): 0.625 0.307 0.323 1.556 2.624 -0.055 RESID 21 (V): 2.612 -0.044 0.063 1.876 ----- 0.152 RESID 22 (S): ----- 0.692 -0.713 0.735 0.536 ----- RESID 23 (K): -0.471 0.059 -0.288 -0.453 1.404 1.320 RESID 24 (Q): 3.770 -0.673 -0.828 2.186 -1.639 0.465 RESID 25 (F): 9.791 0.499 0.880 1.948 0.483 1.401 RESID 26 (F): -3.681 0.501 0.608 0.227 0.242 1.541 RESID 27 (A): -0.467 -0.111 -0.718 -0.584 -0.216 -0.738 RESID 28 (V): -0.731 -0.194 2.291 0.772 -0.293 0.053 RESID 29 (G): 4.437 ----- -0.578 1.294 ----- 1.217 RESID 30 (T): 0.712 -0.215 0.146 1.119 -1.129 0.325 RESID 31 (Y): -0.227 0.054 1.340 0.001 1.303 0.113 RESID 32 (S): -1.176 -0.087 -1.275 0.539 -0.380 0.774 RESID 33 (D): -0.773 0.124 -0.311 -0.956 -0.097 -0.184 RESID 34 (G): 1.651 ----- 0.282 -0.070 ----- -0.097 RESID 35 (T): -2.568 -0.128 -0.332 0.594 0.938 0.117 RESID 36 (K): -3.351 0.513 1.545 -0.667 0.736 -0.057 RESID 37 (A): -2.893 0.095 0.925 -0.484 1.614 0.354 RESID 38 (D): 0.850 -0.195 -0.311 1.126 -0.264 0.481 RESID 39 (L): 1.257 0.224 0.132 -0.505 2.572 0.567 RESID 40 (T): 5.869 0.083 -1.567 2.282 0.443 -0.015 RESID 41 (S): -2.568 -0.059 -0.274 0.170 0.278 0.182 RESID 42 (S): -0.490 0.054 -0.160 0.552 0.253 0.245 RESID 43 (V): -4.511 -0.301 -0.755 0.267 -0.102 -0.608 RESID 44 (T): -4.045 -0.188 1.343 0.177 -0.552 0.704 RESID 45 (W): 5.218 0.539 0.752 -0.245 0.552 0.833 RESID 46 (S): 0.558 -0.298 -1.412 0.822 -1.847 1.707 RESID 47 (S): -2.936 0.323 0.929 -2.505 0.581 0.190 RESID 48 (S): 3.682 -0.075 -1.229 0.180 -0.984 1.031 RESID 49 (N): -3.193 0.067 0.883 0.686 1.323 0.304 RESID 50 (Q): ----- 0.201 -2.378 -1.076 -0.528 ----- RESID 51 (S): -1.715 0.088 -2.331 -0.706 -0.141 -0.263 RESID 52 (Q): -2.842 0.122 2.685 0.927 0.691 -0.743 RESID 53 (A): 0.231 0.378 -0.672 0.288 0.124 0.958 RESID 54 (K): 0.383 0.070 -0.728 -1.438 -0.604 0.389 RESID 55 (V): -5.917 0.611 -2.031 -3.127 2.385 0.174 RESID 56 (S): -4.284 -0.295 1.771 -0.356 -0.315 -0.398 RESID 57 (N): -0.649 0.335 -0.037 1.293 1.881 0.791 RESID 58 (A): 0.988 -0.335 -0.280 1.159 -1.300 -0.217 RESID 59 (S): 1.620 0.663 0.707 1.444 0.161 0.008 RESID 60 (E): -3.069 -0.134 0.382 0.943 -0.355 0.460 RESID 61 (T): -1.593 0.291 -0.760 -1.042 -0.213 -0.162 RESID 62 (K): -0.985 -0.449 1.115 0.041 1.091 -0.474 RESID 63 (G): 1.571 ----- -0.699 -0.173 ----- -0.662 RESID 64 (L): 0.321 -0.301 2.257 1.869 -1.289 0.071 RESID 65 (V): 8.208 0.208 0.230 0.298 -2.959 1.008 RESID 66 (T): -1.546 0.202 0.953 -0.539 0.739 0.727 RESID 67 (G): 0.148 ----- -2.060 2.339 ----- 0.831 RESID 68 (I): 0.862 0.198 -0.497 -1.722 0.732 0.278 RESID 69 (A): 4.006 -0.047 -1.072 -0.631 2.068 0.880 RESID 70 (S): -7.321 -0.530 0.618 1.391 -1.022 0.415 RESID 71 (G): -0.337 ----- -2.332 -1.226 ----- -0.972 RESID 72 (N): -0.750 -0.618 -2.093 0.392 -0.048 0.102 RESID 73 (P): ----- ----- -2.329 0.619 -1.746 ----- RESID 74 (T): -1.869 -0.229 -0.089 -0.423 -0.273 0.800 RESID 75 (I): ----- 0.070 ----- 3.214 -0.694 ----- RESID 76 (I): -1.413 0.095 -0.847 2.119 2.643 0.979 RESID 77 (A): -4.327 -0.496 -0.279 0.033 0.385 -0.169 RESID 78 (T): -4.518 0.261 0.582 -0.471 0.988 -0.314 RESID 79 (Y): -1.808 -0.099 -0.012 0.874 0.947 0.387 RESID 80 (G): 2.277 ----- 0.097 1.058 ----- 0.498 RESID 81 (S): -5.631 -0.086 -1.109 0.095 -0.288 -0.575 RESID 82 (V): 0.461 -0.010 -0.642 -0.200 -0.866 0.516 RESID 83 (S): -1.567 0.386 0.449 -0.046 0.145 0.117 RESID 84 (G): 2.986 ----- -1.092 -0.138 ----- 0.406 RESID 85 (N): -5.819 0.680 -0.308 0.740 1.933 0.307 RESID 86 (T): 0.203 -0.075 -2.584 1.175 -0.268 0.663 RESID 87 (I): 3.844 0.370 0.638 0.595 0.720 -0.305 RESID 88 (L): -0.100 -0.131 -0.147 0.179 -0.027 0.742 RESID 89 (T): -1.233 0.049 -0.166 1.219 -1.995 -1.022 RESID 90 (V): 3.765 0.675 1.807 -2.102 -0.606 0.866 RESID 91 (N): -0.186 -0.046 0.707 0.910 -0.579 0.695 RESID 92 (K): -3.444 -0.073 -0.596 0.625 0.256 -0.075 RESID 93 (T): 2.515 0.256 -1.404 -1.204 0.676 -0.230 RESID 94 (D): 2.340 0.223 0.029 -2.291 0.888 -0.213 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 86 Average Difference: 0.253 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 97 Average Difference: -0.010 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 91 Average Difference: 0.159 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 92 Average Difference: -0.111 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 84 Average Difference: -0.168 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 86 Average Difference: -0.253 +/- 0.547 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 119.613 4.197 RESID 3 (A): HA 4.209 4.209 4.574 -0.365 RESID 3 (A): C 177.476 177.476 176.504 0.972 RESID 3 (A): CA 52.450 52.450 51.412 1.038 RESID 3 (A): CB 19.517 19.517 22.032 -2.515 RESID 3 (A): H 8.387 8.387 7.770 0.617 RESID 4 (T): N 113.060 113.060 113.125 -0.065 RESID 4 (T): HA 4.621 4.621 4.714 -0.093 RESID 4 (T): C 174.426 174.426 173.242 1.184 RESID 4 (T): CA 60.020 60.020 60.652 -0.632 RESID 4 (T): CB 71.041 71.041 70.942 0.099 RESID 4 (T): H 8.593 8.593 8.590 0.003 RESID 5 (L): N 125.889 125.889 124.602 1.287 RESID 5 (L): HA 3.436 3.436 4.191 -0.755 RESID 5 (L): C 175.432 175.432 176.402 -0.970 RESID 5 (L): CA 56.191 56.191 54.696 1.495 RESID 5 (L): CB 41.259 41.259 42.597 -1.338 RESID 5 (L): H 8.888 8.888 8.473 0.415 RESID 6 (S): N 123.564 123.564 123.268 0.296 RESID 6 (S): HA 4.574 4.574 4.371 0.203 RESID 6 (S): C 174.217 174.217 174.699 -0.482 RESID 6 (S): CA 59.688 59.688 59.843 -0.155 RESID 6 (S): CB 64.300 64.300 63.698 0.602 RESID 6 (S): H 9.155 9.155 8.822 0.333 RESID 7 (S): N 112.212 112.212 112.477 -0.265 RESID 7 (S): HA 4.499 4.499 4.659 -0.160 RESID 7 (S): C 171.592 171.592 172.199 -0.607 RESID 7 (S): CA 57.676 57.676 57.524 0.152 RESID 7 (S): CB 64.795 64.795 65.067 -0.272 RESID 7 (S): H 7.913 7.913 7.683 0.230 RESID 8 (I): N 120.132 120.132 120.991 -0.859 RESID 8 (I): HA 4.661 4.661 4.359 0.302 RESID 8 (I): C 174.094 174.094 174.554 -0.460 RESID 8 (I): CA 60.317 60.317 60.244 0.073 RESID 8 (I): CB 42.926 42.926 40.733 2.193 RESID 8 (I): H 8.628 8.628 8.217 0.411 RESID 9 (S): N 120.939 120.939 123.215 -2.276 RESID 9 (S): HA 4.907 4.907 4.871 0.036 RESID 9 (S): C 173.176 173.176 172.958 0.218 RESID 9 (S): CA 56.291 56.291 56.202 0.089 RESID 9 (S): CB 65.325 65.325 65.561 -0.237 RESID 9 (S): H 8.761 8.761 8.968 -0.207 RESID 10 (I): N 126.047 126.047 124.073 1.974 RESID 10 (I): HA 5.477 5.477 4.449 1.028 RESID 10 (I): C 175.259 175.259 176.138 -0.879 RESID 10 (I): CA 59.092 59.092 59.131 -0.039 RESID 10 (I): CB 39.842 39.842 37.246 2.596 RESID 10 (I): H 8.852 8.852 8.453 0.399 RESID 11 (S): N 122.938 122.938 124.462 -1.524 RESID 11 (S): HA 4.704 4.704 4.960 -0.256 RESID 11 (S): C 170.288 170.288 173.085 -2.797 RESID 11 (S): CA 55.401 55.401 55.469 -0.068 RESID 11 (S): CB 65.248 65.248 62.721 2.526 RESID 11 (S): H 9.108 9.108 8.955 0.153 RESID 12 (P): HA 4.697 4.697 4.421 0.276 RESID 12 (P): C 175.467 175.467 176.014 -0.547 RESID 12 (P): CA 61.456 61.456 63.710 -2.254 RESID 12 (P): CB 34.906 34.906 32.218 2.688 RESID 13 (I): N 118.003 118.003 119.037 -1.034 RESID 13 (I): HA 4.351 4.351 4.217 0.134 RESID 13 (I): C 176.535 176.535 176.095 0.440 RESID 13 (I): CA 61.092 61.092 60.641 0.451 RESID 13 (I): CB 39.233 39.233 38.924 0.309 RESID 13 (I): H 8.233 8.233 8.318 -0.085 RESID 14 (N): N 122.727 122.727 123.052 -0.325 RESID 14 (N): HA 4.776 4.776 4.451 0.325 RESID 14 (N): C 175.286 175.286 174.365 0.921 RESID 14 (N): CA 53.586 53.586 55.345 -1.759 RESID 14 (N): CB 37.496 37.496 38.685 -1.189 RESID 14 (N): H 8.501 8.501 8.743 -0.242 RESID 15 (T): N 114.899 114.899 110.781 4.118 RESID 15 (T): HA 4.587 4.587 4.552 0.035 RESID 15 (T): C 173.339 173.339 172.683 0.656 RESID 15 (T): CA 61.059 61.059 61.779 -0.720 RESID 15 (T): CB 69.683 69.683 70.200 -0.517 RESID 15 (T): H 8.878 8.878 8.329 0.549 RESID 16 (N): N 119.994 119.994 122.520 -2.526 RESID 16 (N): HA 5.814 5.814 5.717 0.097 RESID 16 (N): C 173.995 173.995 173.708 0.287 RESID 16 (N): CA 52.386 52.386 52.610 -0.224 RESID 16 (N): CB 41.379 41.379 43.339 -1.960 RESID 16 (N): H 8.293 8.293 8.484 -0.191 RESID 17 (I): N 118.356 118.356 120.132 -1.776 RESID 17 (I): HA 4.723 4.723 4.294 0.429 RESID 17 (I): C 173.556 173.556 174.167 -0.611 RESID 17 (I): CA 59.491 59.491 60.312 -0.821 RESID 17 (I): CB 42.437 42.437 41.351 1.086 RESID 17 (I): H 8.962 8.962 8.318 0.644 RESID 18 (N): N 122.798 122.798 123.313 -0.515 RESID 18 (N): HA 5.539 5.539 4.989 0.550 RESID 18 (N): C 176.607 176.607 174.641 1.966 RESID 18 (N): CA 51.292 51.292 52.300 -1.008 RESID 18 (N): CB 39.343 39.343 41.062 -1.720 RESID 18 (N): H 8.404 8.404 8.228 0.176 RESID 19 (T): C 175.737 175.737 174.269 1.468 RESID 19 (T): CA 62.695 62.695 64.190 -1.495 RESID 19 (T): CB 68.758 68.758 68.383 0.375 RESID 20 (T): N 113.750 113.750 115.674 -1.924 RESID 20 (T): HA 4.281 4.281 3.855 0.426 RESID 20 (T): C 173.630 173.630 173.628 0.002 RESID 20 (T): CA 64.559 64.559 63.800 0.759 RESID 20 (T): CB 69.925 69.925 67.769 2.155 RESID 20 (T): H 8.400 8.400 8.450 -0.050 RESID 21 (V): N 124.237 124.237 120.615 3.622 RESID 21 (V): HA 4.248 4.248 4.291 -0.043 RESID 21 (V): C 175.464 175.464 175.208 0.256 RESID 21 (V): CA 62.273 62.273 60.938 1.335 RESID 21 (V): H 7.953 7.953 7.765 0.188 RESID 22 (S): HA 5.542 5.542 4.878 0.664 RESID 22 (S): C 173.145 173.145 173.533 -0.388 RESID 22 (S): CA 58.153 58.153 57.990 0.163 RESID 22 (S): CB 64.768 64.768 63.905 0.863 RESID 23 (K): N 124.177 124.177 126.181 -2.004 RESID 23 (K): HA 4.510 4.510 4.455 0.055 RESID 23 (K): C 173.847 173.847 174.278 -0.431 RESID 23 (K): CA 54.951 54.951 54.868 0.083 RESID 23 (K): CB 36.916 36.916 35.170 1.746 RESID 23 (K): H 9.372 9.372 7.920 1.452 RESID 24 (Q): N 128.777 128.777 124.603 4.174 RESID 24 (Q): HA 3.684 3.684 4.344 -0.660 RESID 24 (Q): C 173.229 173.229 174.085 -0.856 RESID 24 (Q): CA 56.128 56.128 53.881 2.247 RESID 24 (Q): CB 29.518 29.518 31.177 -1.659 RESID 24 (Q): H 8.742 8.742 8.276 0.466 RESID 25 (F): N 128.481 128.481 118.766 9.715 RESID 25 (F): HA 5.005 5.005 4.524 0.481 RESID 25 (F): C 174.268 174.268 173.200 1.068 RESID 25 (F): CA 56.358 56.358 54.551 1.807 RESID 25 (F): CB 40.833 40.833 40.548 0.285 RESID 25 (F): H 7.728 7.728 6.311 1.417 RESID 26 (F): N 114.641 114.641 118.285 -3.644 RESID 26 (F): HA 5.527 5.527 5.251 0.276 RESID 26 (F): C 175.679 175.679 176.079 -0.400 RESID 26 (F): CA 56.151 56.151 55.739 0.412 RESID 26 (F): CB 42.737 42.737 42.705 0.032 RESID 26 (F): H 9.354 9.354 7.895 1.459 RESID 27 (A): N 123.352 123.352 124.187 -0.835 RESID 27 (A): HA 5.205 5.205 4.940 0.265 RESID 27 (A): C 174.966 174.966 175.258 -0.292 RESID 27 (A): CA 49.946 49.946 51.094 -1.148 RESID 27 (A): CB 21.890 21.890 21.836 0.054 RESID 27 (A): H 8.935 8.935 9.715 -0.780 RESID 28 (V): N 122.875 122.875 123.962 -1.087 RESID 28 (V): HA 4.667 4.667 4.522 0.145 RESID 28 (V): C 177.371 177.371 175.156 2.215 RESID 28 (V): CA 61.214 61.214 60.922 0.292 RESID 28 (V): CB 34.295 34.295 34.412 -0.117 RESID 28 (V): H 8.933 8.933 8.664 0.269 RESID 29 (G): N 118.628 118.628 114.048 4.580 RESID 29 (G): C 171.637 171.637 172.164 -0.527 RESID 29 (G): CA 45.056 45.056 43.464 1.592 RESID 29 (G): H 9.852 9.852 8.316 1.536 RESID 30 (T): N 119.749 119.749 119.597 0.152 RESID 30 (T): HA 5.033 5.033 5.232 -0.199 RESID 30 (T): C 173.854 173.854 173.810 0.044 RESID 30 (T): CA 62.384 62.384 61.472 0.912 RESID 30 (T): CB 69.631 69.631 71.141 -1.510 RESID 30 (T): H 8.632 8.632 7.897 0.735 RESID 31 (Y): N 126.778 126.778 126.188 0.590 RESID 31 (Y): HA 5.019 5.019 4.959 0.060 RESID 31 (Y): C 179.438 179.438 178.212 1.226 RESID 31 (Y): CA 58.012 58.012 57.879 0.133 RESID 31 (Y): CB 40.870 40.870 39.465 1.405 RESID 31 (Y): H 9.411 9.411 9.162 0.249 RESID 32 (S): N 118.249 118.249 118.549 -0.300 RESID 32 (S): HA 4.112 4.112 4.236 -0.124 RESID 32 (S): C 174.175 174.175 175.300 -1.125 RESID 32 (S): CA 61.407 61.407 61.001 0.406 RESID 32 (S): CB 62.779 62.779 62.906 -0.127 RESID 32 (S): H 9.767 9.767 8.707 1.060 RESID 33 (D): N 119.614 119.614 120.541 -0.927 RESID 33 (D): HA 4.734 4.734 4.671 0.063 RESID 33 (D): C 177.097 177.097 177.037 0.060 RESID 33 (D): CA 52.676 52.676 54.332 -1.656 RESID 33 (D): CB 40.521 40.521 40.217 0.304 RESID 33 (D): H 7.702 7.702 8.030 -0.328 RESID 34 (G): N 108.749 108.749 106.938 1.811 RESID 34 (G): C 174.828 174.828 174.564 0.264 RESID 34 (G): CA 45.293 45.293 45.547 -0.254 RESID 34 (G): H 8.420 8.420 8.420 -0.000 RESID 35 (T): N 113.544 113.544 116.571 -3.027 RESID 35 (T): HA 4.297 4.297 4.500 -0.203 RESID 35 (T): C 173.074 173.074 173.541 -0.467 RESID 35 (T): CA 62.762 62.762 62.233 0.529 RESID 35 (T): CB 71.079 71.079 69.977 1.102 RESID 35 (T): H 7.863 7.863 7.803 0.060 RESID 36 (K): N 118.248 118.248 121.473 -3.225 RESID 36 (K): HA 5.927 5.927 5.308 0.619 RESID 36 (K): C 176.847 176.847 175.551 1.296 RESID 36 (K): CA 54.531 54.531 55.036 -0.506 RESID 36 (K): CB 36.923 36.923 35.875 1.048 RESID 36 (K): H 8.374 8.374 8.465 -0.091 RESID 37 (A): N 121.621 121.621 125.365 -3.744 RESID 37 (A): HA 4.668 4.668 4.577 0.091 RESID 37 (A): C 175.556 175.556 174.914 0.642 RESID 37 (A): CA 51.377 51.377 51.890 -0.513 RESID 37 (A): CB 23.537 23.537 21.854 1.683 RESID 37 (A): H 8.892 8.892 8.549 0.343 RESID 38 (D): N 121.602 121.602 121.888 -0.286 RESID 38 (D): HA 4.860 4.860 4.974 -0.114 RESID 38 (D): C 176.487 176.487 176.810 -0.323 RESID 38 (D): CA 55.234 55.234 54.771 0.463 RESID 38 (D): CB 40.775 40.775 41.044 -0.269 RESID 38 (D): H 8.983 8.983 8.560 0.423 RESID 39 (L): N 128.342 128.342 124.831 3.511 RESID 39 (L): HA 4.861 4.861 4.681 0.180 RESID 39 (L): C 177.565 177.565 177.660 -0.095 RESID 39 (L): CA 53.590 53.590 54.175 -0.585 RESID 39 (L): CB 43.933 43.933 41.726 2.207 RESID 39 (L): H 9.218 9.218 8.480 0.738 RESID 40 (T): N 122.567 122.567 116.783 5.784 RESID 40 (T): HA 4.526 4.526 4.423 0.103 RESID 40 (T): C 174.562 174.562 176.115 -1.553 RESID 40 (T): CA 69.870 69.870 68.153 1.716 RESID 40 (T): CB 69.268 69.268 68.987 0.281 RESID 40 (T): H 8.983 8.983 8.491 0.492 RESID 41 (S): N 109.895 109.895 113.049 -3.154 RESID 41 (S): HA 4.465 4.465 4.536 -0.071 RESID 41 (S): C 174.686 174.686 174.592 0.094 RESID 41 (S): CA 59.960 59.960 59.572 0.388 RESID 41 (S): CB 63.643 63.643 62.886 0.757 RESID 41 (S): H 8.749 8.749 8.654 0.095 RESID 42 (S): N 117.037 117.037 117.444 -0.407 RESID 42 (S): HA 4.706 4.706 4.601 0.105 RESID 42 (S): C 175.240 175.240 175.483 -0.243 RESID 42 (S): CA 59.742 59.742 59.122 0.620 RESID 42 (S): CB 64.724 64.724 64.168 0.555 RESID 42 (S): H 8.056 8.056 7.761 0.295 RESID 43 (V): N 113.914 113.914 118.426 -4.512 RESID 43 (V): HA 4.312 4.312 4.823 -0.511 RESID 43 (V): C 174.501 174.501 175.393 -0.892 RESID 43 (V): CA 61.072 61.072 60.424 0.648 RESID 43 (V): CB 32.398 32.398 33.392 -0.994 RESID 43 (V): H 7.498 7.498 8.195 -0.697 RESID 44 (T): N 116.194 116.194 119.179 -2.985 RESID 44 (T): HA 4.515 4.515 4.741 -0.226 RESID 44 (T): C 175.110 175.110 173.953 1.157 RESID 44 (T): CA 62.468 62.468 62.165 0.303 RESID 44 (T): CB 69.914 69.914 70.316 -0.402 RESID 44 (T): H 9.020 9.020 8.232 0.788 RESID 45 (W): N 133.716 133.716 127.987 5.729 RESID 45 (W): HA 5.384 5.384 5.037 0.347 RESID 45 (W): C 176.565 176.565 176.201 0.364 RESID 45 (W): CA 56.734 56.734 56.490 0.244 RESID 45 (W): CB 31.495 31.495 30.797 0.698 RESID 45 (W): H 9.667 9.667 8.864 0.803 RESID 46 (S): N 117.142 117.142 117.855 -0.713 RESID 46 (S): HA 4.620 4.620 4.850 -0.230 RESID 46 (S): C 171.333 171.333 172.561 -1.228 RESID 46 (S): CA 58.013 58.013 56.902 1.111 RESID 46 (S): CB 65.605 65.605 65.240 0.365 RESID 46 (S): H 10.001 10.001 8.383 1.618 RESID 47 (S): N 112.791 112.791 117.218 -4.427 RESID 47 (S): HA 5.530 5.530 5.301 0.229 RESID 47 (S): C 176.141 176.141 174.924 1.217 RESID 47 (S): CA 53.591 53.591 56.333 -2.742 RESID 47 (S): CB 66.167 66.167 65.701 0.466 RESID 47 (S): H 8.594 8.594 8.511 0.083 RESID 48 (S): N 122.562 122.562 119.884 2.678 RESID 48 (S): HA 4.289 4.289 4.331 -0.042 RESID 48 (S): C 174.767 174.767 175.765 -0.998 RESID 48 (S): CA 60.419 60.419 60.620 -0.201 RESID 48 (S): CB 62.630 62.630 63.313 -0.683 RESID 48 (S): H 9.685 9.685 8.429 1.256 RESID 49 (N): N 118.253 118.253 122.450 -4.197 RESID 49 (N): HA 4.733 4.733 4.703 0.030 RESID 49 (N): C 175.845 175.845 174.800 1.045 RESID 49 (N): CA 53.566 53.566 53.081 0.485 RESID 49 (N): CB 38.084 38.084 37.655 0.429 RESID 49 (N): H 8.006 8.006 7.962 0.044 RESID 50 (Q): HA 4.544 4.544 4.185 0.359 RESID 50 (Q): C 175.944 175.944 177.144 -1.200 RESID 50 (Q): CA 57.462 57.462 58.807 -1.345 RESID 50 (Q): CB 28.913 28.913 29.020 -0.107 RESID 51 (S): N 113.229 113.229 112.372 0.857 RESID 51 (S): HA 4.302 4.302 4.302 -0.000 RESID 51 (S): C 173.524 173.524 175.363 -1.839 RESID 51 (S): CA 59.973 59.973 60.748 -0.775 RESID 51 (S): CB 62.832 62.832 63.037 -0.205 RESID 51 (S): H 8.205 8.205 8.542 -0.337 RESID 52 (Q): N 116.510 116.510 119.019 -2.509 RESID 52 (Q): HA 4.558 4.558 4.388 0.170 RESID 52 (Q): C 176.697 176.697 174.185 2.512 RESID 52 (Q): CA 56.116 56.116 56.206 -0.090 RESID 52 (Q): CB 29.584 29.584 29.540 0.044 RESID 52 (Q): H 7.277 7.277 8.253 -0.976 RESID 53 (A): N 119.325 119.325 118.577 0.748 RESID 53 (A): HA 4.908 4.908 4.550 0.358 RESID 53 (A): C 174.225 174.225 174.805 -0.580 RESID 53 (A): CA 52.378 52.378 51.964 0.414 RESID 53 (A): CB 22.096 22.096 22.044 0.052 RESID 53 (A): H 8.150 8.150 7.774 0.376 RESID 54 (K): N 120.764 120.764 120.028 0.736 RESID 54 (K): HA 4.909 4.909 4.788 0.121 RESID 54 (K): C 173.892 173.892 174.478 -0.586 RESID 54 (K): CA 53.762 53.762 55.201 -1.439 RESID 54 (K): CB 36.108 36.108 36.541 -0.433 RESID 54 (K): H 8.397 8.397 8.001 0.396 RESID 55 (V): N 118.409 118.409 124.330 -5.921 RESID 55 (V): HA 4.933 4.933 4.356 0.577 RESID 55 (V): C 172.770 172.770 175.077 -2.307 RESID 55 (V): CA 58.070 58.070 61.214 -3.144 RESID 55 (V): CB 34.874 34.874 32.451 2.423 RESID 55 (V): H 8.748 8.748 8.537 0.211 RESID 56 (S): N 119.976 119.976 124.650 -4.674 RESID 56 (S): HA 4.364 4.364 4.715 -0.351 RESID 56 (S): C 174.635 174.635 172.933 1.702 RESID 56 (S): CA 57.399 57.399 57.799 -0.400 RESID 56 (S): CB 63.633 63.633 63.672 -0.039 RESID 56 (S): H 7.851 7.851 8.528 -0.677 RESID 57 (N): N 124.627 124.627 123.689 0.938 RESID 57 (N): HA 5.257 5.257 4.919 0.338 RESID 57 (N): C 174.450 174.450 174.406 0.044 RESID 57 (N): CA 53.388 53.388 52.164 1.224 RESID 57 (N): CB 41.530 41.530 39.750 1.780 RESID 57 (N): H 9.190 9.190 8.309 0.881 RESID 58 (A): N 127.007 127.007 125.768 1.239 RESID 58 (A): HA 4.338 4.338 4.429 -0.091 RESID 58 (A): C 178.628 178.628 177.575 1.053 RESID 58 (A): CA 52.228 52.228 51.435 0.793 RESID 58 (A): CB 18.910 18.910 20.127 -1.217 RESID 58 (A): H 8.121 8.121 8.756 -0.635 RESID 59 (S): N 116.407 116.407 113.637 2.770 RESID 59 (S): HA 4.888 4.888 4.257 0.631 RESID 59 (S): C 176.729 176.729 176.921 -0.192 RESID 59 (S): CA 62.500 62.500 61.304 1.196 RESID 59 (S): CB 63.113 63.113 63.191 -0.078 RESID 59 (S): H 8.767 8.767 8.615 0.152 RESID 60 (E): N 117.093 117.093 119.367 -2.274 RESID 60 (E): HA 4.232 4.232 4.362 -0.130 RESID 60 (E): C 177.467 177.467 177.116 0.351 RESID 60 (E): CA 58.716 58.716 57.936 0.780 RESID 60 (E): CB 29.611 29.611 29.533 0.078 RESID 60 (E): H 9.190 9.190 8.815 0.375 RESID 61 (T): N 107.270 107.270 106.026 1.244 RESID 61 (T): HA 4.820 4.820 4.425 0.395 RESID 61 (T): C 173.068 173.068 174.067 -0.999 RESID 61 (T): CA 59.191 59.191 60.156 -0.965 RESID 61 (T): CB 69.219 69.219 68.930 0.289 RESID 61 (T): H 7.369 7.369 7.621 -0.252 RESID 62 (K): N 122.917 122.917 123.431 -0.514 RESID 62 (K): HA 3.686 3.686 4.120 -0.434 RESID 62 (K): C 178.225 178.225 176.988 1.237 RESID 62 (K): CA 58.121 58.121 58.099 0.022 RESID 62 (K): CB 33.290 33.290 32.358 0.932 RESID 62 (K): H 6.924 6.924 7.150 -0.226 RESID 63 (G): N 111.784 111.784 109.737 2.047 RESID 63 (G): C 171.831 171.831 172.261 -0.430 RESID 63 (G): CA 44.355 44.355 44.247 0.108 RESID 63 (G): H 7.966 7.966 8.588 -0.622 RESID 64 (L): N 120.854 120.854 120.591 0.263 RESID 64 (L): HA 4.060 4.060 4.327 -0.267 RESID 64 (L): C 176.666 176.666 174.354 2.312 RESID 64 (L): CA 55.563 55.563 53.843 1.720 RESID 64 (L): CB 43.073 43.073 44.177 -1.104 RESID 64 (L): H 7.785 7.785 7.443 0.342 RESID 65 (V): N 135.184 135.184 126.865 8.319 RESID 65 (V): HA 4.636 4.636 4.380 0.256 RESID 65 (V): C 174.956 174.956 174.848 0.108 RESID 65 (V): CA 61.323 61.323 60.892 0.430 RESID 65 (V): CB 32.996 32.996 35.762 -2.766 RESID 65 (V): H 8.973 8.973 7.878 1.095 RESID 66 (T): N 121.955 121.955 123.403 -1.448 RESID 66 (T): HA 4.774 4.774 4.516 0.258 RESID 66 (T): C 174.266 174.266 173.565 0.701 RESID 66 (T): CA 61.225 61.225 62.113 -0.888 RESID 66 (T): CB 71.190 71.190 70.079 1.111 RESID 66 (T): H 8.947 8.947 8.206 0.741 RESID 67 (G): N 114.304 114.304 114.592 -0.288 RESID 67 (G): C 172.326 172.326 174.385 -2.059 RESID 67 (G): CA 46.232 46.232 43.916 2.316 RESID 67 (G): H 9.201 9.201 8.312 0.889 RESID 68 (I): N 126.492 126.492 125.621 0.871 RESID 68 (I): HA 4.123 4.123 3.895 0.228 RESID 68 (I): C 175.021 175.021 175.657 -0.636 RESID 68 (I): CA 61.608 61.608 63.467 -1.859 RESID 68 (I): CB 39.154 39.154 38.407 0.747 RESID 68 (I): H 8.927 8.927 8.426 0.501 RESID 69 (A): N 122.378 122.378 118.351 4.027 RESID 69 (A): HA 4.395 4.395 4.503 -0.108 RESID 69 (A): C 174.111 174.111 174.940 -0.829 RESID 69 (A): CA 51.859 51.859 52.238 -0.379 RESID 69 (A): CB 22.057 22.057 20.057 2.000 RESID 69 (A): H 8.413 8.413 7.447 0.966 RESID 70 (S): N 110.668 110.668 118.199 -7.531 RESID 70 (S): HA 4.013 4.013 4.631 -0.618 RESID 70 (S): C 174.180 174.180 173.375 0.805 RESID 70 (S): CA 58.620 58.620 57.171 1.449 RESID 70 (S): CB 64.114 64.114 64.578 -0.464 RESID 70 (S): H 8.109 8.109 7.955 0.154 RESID 71 (G): N 108.506 108.506 107.854 0.652 RESID 71 (G): C 170.868 170.868 173.439 -2.571 RESID 71 (G): CA 44.343 44.343 45.465 -1.122 RESID 71 (G): H 8.055 8.055 8.864 -0.809 RESID 72 (N): N 116.234 116.234 118.679 -2.445 RESID 72 (N): HA 4.892 4.892 5.363 -0.471 RESID 72 (N): C 171.109 171.109 173.081 -1.972 RESID 72 (N): CA 51.409 51.409 50.775 0.634 RESID 72 (N): CB 39.972 39.972 40.328 -0.356 RESID 72 (N): H 8.238 8.238 8.399 -0.161 RESID 73 (P): C 173.522 173.522 175.434 -1.912 RESID 73 (P): CA 63.322 63.322 62.311 1.011 RESID 73 (P): CB 32.053 32.053 33.614 -1.561 RESID 74 (T): N 115.192 115.192 116.284 -1.092 RESID 74 (T): HA 4.399 4.399 4.628 -0.229 RESID 74 (T): C 173.467 173.467 173.240 0.227 RESID 74 (T): CA 61.852 61.852 62.183 -0.331 RESID 74 (T): CB 70.609 70.609 71.228 -0.619 RESID 74 (T): H 8.775 8.775 8.210 0.565 RESID 75 (I): HA 4.883 4.883 4.959 -0.076 RESID 75 (I): CA 61.787 61.787 58.628 3.159 RESID 75 (I): CB 36.867 36.867 38.476 -1.609 RESID 76 (I): N 126.694 126.694 127.275 -0.581 RESID 76 (I): HA 4.675 4.675 4.528 0.147 RESID 76 (I): C 173.870 173.870 174.319 -0.449 RESID 76 (I): CA 60.543 60.543 59.978 0.565 RESID 76 (I): CB 40.920 40.920 40.578 0.342 RESID 76 (I): H 8.982 8.982 8.264 0.718 RESID 77 (A): N 126.455 126.455 130.322 -3.867 RESID 77 (A): HA 4.499 4.499 5.095 -0.596 RESID 77 (A): C 175.857 175.857 176.275 -0.418 RESID 77 (A): CA 49.793 49.793 49.448 0.345 RESID 77 (A): CB 21.672 21.672 21.396 0.276 RESID 77 (A): H 8.431 8.431 8.950 -0.519 RESID 78 (T): N 116.767 116.767 120.276 -3.509 RESID 78 (T): HA 4.849 4.849 4.561 0.288 RESID 78 (T): C 173.211 173.211 172.541 0.670 RESID 78 (T): CA 61.343 61.343 61.967 -0.624 RESID 78 (T): CB 71.627 71.627 71.114 0.513 RESID 78 (T): H 8.135 8.135 8.226 -0.091 RESID 79 (Y): N 127.950 127.950 129.138 -1.188 RESID 79 (Y): HA 4.629 4.629 4.668 -0.039 RESID 79 (Y): C 174.921 174.921 175.183 -0.262 RESID 79 (Y): CA 57.506 57.506 56.486 1.020 RESID 79 (Y): CB 40.572 40.572 39.251 1.321 RESID 79 (Y): H 9.136 9.136 9.012 0.124 RESID 80 (G): N 118.393 118.393 116.586 1.807 RESID 80 (G): C 174.902 174.902 174.926 -0.024 RESID 80 (G): CA 46.869 46.869 46.306 0.563 RESID 80 (G): H 8.786 8.786 8.346 0.440 RESID 81 (S): N 113.872 113.872 120.328 -6.456 RESID 81 (S): HA 4.348 4.348 4.473 -0.125 RESID 81 (S): C 173.279 173.279 174.517 -1.238 RESID 81 (S): CA 58.658 58.658 59.080 -0.421 RESID 81 (S): CB 63.490 63.490 63.991 -0.501 RESID 81 (S): H 7.878 7.878 8.514 -0.636 RESID 82 (V): N 124.320 124.320 123.767 0.553 RESID 82 (V): HA 4.249 4.249 4.291 -0.042 RESID 82 (V): C 173.455 173.455 174.149 -0.694 RESID 82 (V): CA 61.652 61.652 61.843 -0.191 RESID 82 (V): CB 33.466 33.466 34.191 -0.725 RESID 82 (V): H 7.845 7.845 7.505 0.340 RESID 83 (S): N 119.056 119.056 120.939 -1.883 RESID 83 (S): HA 5.507 5.507 5.064 0.443 RESID 83 (S): C 173.841 173.841 173.326 0.515 RESID 83 (S): CA 56.624 56.624 56.696 -0.071 RESID 83 (S): CB 66.733 66.733 66.567 0.166 RESID 83 (S): H 8.549 8.549 8.490 0.059 RESID 84 (G): N 111.431 111.431 108.059 3.372 RESID 84 (G): C 171.253 171.253 172.073 -0.820 RESID 84 (G): CA 44.283 44.283 44.263 0.020 RESID 84 (G): H 8.957 8.957 8.786 0.171 RESID 85 (N): N 114.909 114.909 120.103 -5.194 RESID 85 (N): HA 5.899 5.899 5.248 0.651 RESID 85 (N): C 174.553 174.553 174.712 -0.159 RESID 85 (N): CA 52.794 52.794 52.526 0.268 RESID 85 (N): CB 43.146 43.146 41.374 1.772 RESID 85 (N): H 8.752 8.752 8.533 0.219 RESID 86 (T): N 114.501 114.501 114.188 0.313 RESID 86 (T): HA 4.677 4.677 4.681 -0.004 RESID 86 (T): C 170.890 170.890 173.541 -2.651 RESID 86 (T): CA 61.715 61.715 60.269 1.446 RESID 86 (T): CB 70.636 70.636 70.517 0.119 RESID 86 (T): H 8.922 8.922 8.629 0.293 RESID 87 (I): N 125.857 125.857 121.418 4.439 RESID 87 (I): HA 4.542 4.542 4.276 0.266 RESID 87 (I): C 175.495 175.495 175.059 0.436 RESID 87 (I): CA 61.243 61.243 59.461 1.782 RESID 87 (I): CB 39.423 39.423 37.456 1.967 RESID 87 (I): H 8.020 8.020 8.335 -0.315 RESID 88 (L): N 129.304 129.304 129.741 -0.437 RESID 88 (L): HA 4.683 4.683 4.785 -0.102 RESID 88 (L): C 174.979 174.979 174.767 0.212 RESID 88 (L): CA 53.738 53.738 53.580 0.158 RESID 88 (L): CB 45.636 45.636 45.497 0.139 RESID 88 (L): H 8.797 8.797 8.207 0.590 RESID 89 (T): N 117.751 117.751 122.107 -4.356 RESID 89 (T): HA 4.749 4.749 4.583 0.166 RESID 89 (T): C 173.269 173.269 173.166 0.103 RESID 89 (T): CA 62.794 62.794 61.588 1.206 RESID 89 (T): CB 70.202 70.202 71.358 -1.156 RESID 89 (T): H 7.882 7.882 8.052 -0.170 RESID 90 (V): N 127.485 127.485 126.488 0.997 RESID 90 (V): HA 4.837 4.837 4.089 0.748 RESID 90 (V): C 176.460 176.460 174.557 1.903 RESID 90 (V): CA 60.411 60.411 62.393 -1.982 RESID 90 (V): CB 31.659 31.659 31.350 0.309 RESID 90 (V): H 9.139 9.139 8.199 0.940 RESID 91 (N): N 126.674 126.674 126.566 0.108 RESID 91 (N): HA 4.839 4.839 4.803 0.036 RESID 91 (N): C 174.311 174.311 173.766 0.545 RESID 91 (N): CA 52.779 52.779 51.772 1.007 RESID 91 (N): CB 40.777 40.777 41.348 -0.571 RESID 91 (N): H 8.992 8.992 8.220 0.772 RESID 92 (K): N 122.622 122.622 124.864 -2.242 RESID 92 (K): HA 4.418 4.418 4.523 -0.105 RESID 92 (K): C 176.757 176.757 176.466 0.291 RESID 92 (K): CA 56.470 56.470 54.855 1.615 RESID 92 (K): CB 33.302 33.302 32.225 1.077 RESID 92 (K): H 8.556 8.556 8.419 0.137 RESID 93 (T): N 119.358 119.358 119.448 -0.090 RESID 93 (T): HA 4.315 4.315 4.028 0.287 RESID 93 (T): C 174.018 174.018 176.298 -2.280 RESID 93 (T): CA 62.060 62.060 65.763 -3.703 RESID 93 (T): CB 69.715 69.715 68.606 1.109 RESID 93 (T): H 8.439 8.439 8.677 -0.238 RESID 94 (D): N 124.142 124.142 119.787 4.355 RESID 94 (D): HA 4.665 4.665 4.514 0.151 RESID 94 (D): C 175.464 175.464 176.396 -0.932 RESID 94 (D): CA 54.515 54.515 55.948 -1.433 RESID 94 (D): CB 41.117 41.117 40.870 0.247 RESID 94 (D): H 8.583 8.583 8.279 0.304 N HA C CA CB H RESID 4 (T): -0.065 -0.093 1.184 -0.632 0.099 0.003 RESID 5 (L): 1.287 -0.755 -0.970 1.495 -1.338 0.415 RESID 6 (S): 0.296 0.203 -0.482 -0.155 0.602 0.333 RESID 7 (S): -0.265 -0.160 -0.607 0.152 -0.272 0.230 RESID 8 (I): -0.859 0.302 -0.460 0.073 2.193 0.411 RESID 9 (S): -2.276 0.036 0.218 0.089 -0.237 -0.207 RESID 10 (I): 1.974 1.028 -0.879 -0.039 2.596 0.399 RESID 11 (S): -1.524 -0.256 -2.797 -0.068 2.526 0.153 RESID 12 (P): ----- 0.276 -0.547 -2.254 2.688 ----- RESID 13 (I): -1.034 0.134 0.440 0.451 0.309 -0.085 RESID 14 (N): -0.325 0.325 0.921 -1.759 -1.189 -0.242 RESID 15 (T): 4.118 0.035 0.656 -0.720 -0.517 0.549 RESID 16 (N): -2.526 0.097 0.287 -0.224 -1.960 -0.191 RESID 17 (I): -1.776 0.429 -0.611 -0.821 1.086 0.644 RESID 18 (N): -0.515 0.550 1.966 -1.008 -1.720 0.176 RESID 19 (T): ----- ----- 1.468 -1.495 0.375 ----- RESID 20 (T): -1.924 0.426 0.002 0.759 2.155 -0.050 RESID 21 (V): 3.622 -0.043 0.256 1.335 ----- 0.188 RESID 22 (S): ----- 0.664 -0.388 0.163 0.863 ----- RESID 23 (K): -2.004 0.055 -0.431 0.083 1.746 1.452 RESID 24 (Q): 4.174 -0.660 -0.856 2.247 -1.659 0.466 RESID 25 (F): 9.715 0.481 1.068 1.807 0.285 1.417 RESID 26 (F): -3.644 0.276 -0.400 0.412 0.032 1.459 RESID 27 (A): -0.835 0.265 -0.292 -1.148 0.054 -0.780 RESID 28 (V): -1.087 0.145 2.215 0.292 -0.117 0.269 RESID 29 (G): 4.580 ----- -0.527 1.592 ----- 1.536 RESID 30 (T): 0.152 -0.199 0.044 0.912 -1.510 0.735 RESID 31 (Y): 0.590 0.060 1.226 0.133 1.405 0.249 RESID 32 (S): -0.300 -0.124 -1.125 0.406 -0.127 1.060 RESID 33 (D): -0.927 0.063 0.060 -1.656 0.304 -0.328 RESID 34 (G): 1.811 ----- 0.264 -0.254 ----- -0.000 RESID 35 (T): -3.027 -0.203 -0.467 0.529 1.102 0.060 RESID 36 (K): -3.225 0.619 1.296 -0.506 1.048 -0.091 RESID 37 (A): -3.744 0.091 0.642 -0.513 1.683 0.343 RESID 38 (D): -0.286 -0.114 -0.323 0.463 -0.269 0.423 RESID 39 (L): 3.511 0.180 -0.095 -0.585 2.207 0.738 RESID 40 (T): 5.784 0.103 -1.553 1.716 0.281 0.492 RESID 41 (S): -3.154 -0.071 0.094 0.388 0.757 0.095 RESID 42 (S): -0.407 0.105 -0.243 0.620 0.555 0.295 RESID 43 (V): -4.512 -0.511 -0.892 0.648 -0.994 -0.697 RESID 44 (T): -2.985 -0.226 1.157 0.303 -0.402 0.788 RESID 45 (W): 5.729 0.347 0.364 0.244 0.698 0.803 RESID 46 (S): -0.713 -0.230 -1.228 1.111 0.365 1.618 RESID 47 (S): -4.427 0.229 1.217 -2.742 0.466 0.083 RESID 48 (S): 2.678 -0.042 -0.998 -0.201 -0.683 1.256 RESID 49 (N): -4.197 0.030 1.045 0.485 0.429 0.044 RESID 50 (Q): ----- 0.359 -1.200 -1.345 -0.107 ----- RESID 51 (S): 0.857 -0.000 -1.839 -0.775 -0.205 -0.337 RESID 52 (Q): -2.509 0.170 2.512 -0.090 0.044 -0.976 RESID 53 (A): 0.748 0.358 -0.580 0.414 0.052 0.376 RESID 54 (K): 0.736 0.121 -0.586 -1.439 -0.433 0.396 RESID 55 (V): -5.921 0.577 -2.307 -3.144 2.423 0.211 RESID 56 (S): -4.674 -0.351 1.702 -0.400 -0.039 -0.677 RESID 57 (N): 0.938 0.338 0.044 1.224 1.780 0.881 RESID 58 (A): 1.239 -0.091 1.053 0.793 -1.217 -0.635 RESID 59 (S): 2.770 0.631 -0.192 1.196 -0.078 0.152 RESID 60 (E): -2.274 -0.130 0.351 0.780 0.078 0.375 RESID 61 (T): 1.244 0.395 -0.999 -0.965 0.289 -0.252 RESID 62 (K): -0.514 -0.434 1.237 0.022 0.932 -0.226 RESID 63 (G): 2.047 ----- -0.430 0.108 ----- -0.622 RESID 64 (L): 0.263 -0.267 2.312 1.720 -1.104 0.342 RESID 65 (V): 8.319 0.256 0.108 0.430 -2.766 1.095 RESID 66 (T): -1.448 0.258 0.701 -0.888 1.111 0.741 RESID 67 (G): -0.288 ----- -2.059 2.316 ----- 0.889 RESID 68 (I): 0.871 0.228 -0.636 -1.859 0.747 0.501 RESID 69 (A): 4.027 -0.108 -0.829 -0.379 2.000 0.966 RESID 70 (S): -7.531 -0.618 0.805 1.449 -0.464 0.154 RESID 71 (G): 0.652 ----- -2.571 -1.122 ----- -0.809 RESID 72 (N): -2.445 -0.471 -1.972 0.634 -0.356 -0.161 RESID 73 (P): ----- ----- -1.912 1.011 -1.561 ----- RESID 74 (T): -1.092 -0.229 0.227 -0.331 -0.619 0.565 RESID 75 (I): ----- -0.076 ----- 3.159 -1.609 ----- RESID 76 (I): -0.581 0.147 -0.449 0.565 0.342 0.718 RESID 77 (A): -3.867 -0.596 -0.418 0.345 0.276 -0.519 RESID 78 (T): -3.509 0.288 0.670 -0.624 0.513 -0.091 RESID 79 (Y): -1.188 -0.039 -0.262 1.020 1.321 0.124 RESID 80 (G): 1.807 ----- -0.024 0.563 ----- 0.440 RESID 81 (S): -6.456 -0.125 -1.238 -0.421 -0.501 -0.636 RESID 82 (V): 0.553 -0.042 -0.694 -0.191 -0.725 0.340 RESID 83 (S): -1.883 0.443 0.515 -0.071 0.166 0.059 RESID 84 (G): 3.372 ----- -0.820 0.020 ----- 0.171 RESID 85 (N): -5.194 0.651 -0.159 0.268 1.772 0.219 RESID 86 (T): 0.313 -0.004 -2.651 1.446 0.119 0.293 RESID 87 (I): 4.439 0.266 0.436 1.782 1.967 -0.315 RESID 88 (L): -0.437 -0.102 0.212 0.158 0.139 0.590 RESID 89 (T): -4.356 0.166 0.103 1.206 -1.156 -0.170 RESID 90 (V): 0.997 0.748 1.903 -1.982 0.309 0.940 RESID 91 (N): 0.108 0.036 0.545 1.007 -0.571 0.772 RESID 92 (K): -2.242 -0.105 0.291 1.615 1.077 0.137 RESID 93 (T): -0.090 0.287 -2.280 -3.703 1.109 -0.238 RESID 94 (D): 4.355 0.151 -0.932 -1.433 0.247 0.304 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 86 Average Difference: 0.188 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 97 Average Difference: -0.020 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 91 Average Difference: 0.115 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 92 Average Difference: -0.079 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 84 Average Difference: -0.223 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 86 Average Difference: -0.270 +/- 0.559 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 125.990 -2.180 RESID 3 (A): HA 4.209 4.209 4.714 -0.505 RESID 3 (A): C 177.476 177.476 176.954 0.522 RESID 3 (A): CA 52.450 52.450 51.685 0.765 RESID 3 (A): CB 19.517 19.517 21.043 -1.526 RESID 3 (A): H 8.387 8.387 8.242 0.145 RESID 4 (T): N 113.060 113.060 113.129 -0.069 RESID 4 (T): HA 4.621 4.621 4.719 -0.098 RESID 4 (T): C 174.426 174.426 174.090 0.336 RESID 4 (T): CA 60.020 60.020 60.387 -0.367 RESID 4 (T): CB 71.041 71.041 70.737 0.304 RESID 4 (T): H 8.593 8.593 8.571 0.022 RESID 5 (L): N 125.889 125.889 122.649 3.240 RESID 5 (L): HA 3.436 3.436 4.300 -0.864 RESID 5 (L): C 175.432 175.432 176.597 -1.165 RESID 5 (L): CA 56.191 56.191 54.846 1.345 RESID 5 (L): CB 41.259 41.259 42.560 -1.301 RESID 5 (L): H 8.888 8.888 8.508 0.380 RESID 6 (S): N 123.564 123.564 121.333 2.231 RESID 6 (S): HA 4.574 4.574 4.328 0.246 RESID 6 (S): C 174.217 174.217 174.677 -0.460 RESID 6 (S): CA 59.688 59.688 60.108 -0.420 RESID 6 (S): CB 64.300 64.300 63.803 0.497 RESID 6 (S): H 9.155 9.155 9.102 0.053 RESID 7 (S): N 112.212 112.212 112.253 -0.041 RESID 7 (S): HA 4.499 4.499 4.681 -0.182 RESID 7 (S): C 171.592 171.592 172.162 -0.570 RESID 7 (S): CA 57.676 57.676 57.758 -0.082 RESID 7 (S): CB 64.795 64.795 64.963 -0.168 RESID 7 (S): H 7.913 7.913 7.729 0.184 RESID 8 (I): N 120.132 120.132 122.037 -1.905 RESID 8 (I): HA 4.661 4.661 4.411 0.250 RESID 8 (I): C 174.094 174.094 174.779 -0.685 RESID 8 (I): CA 60.317 60.317 60.096 0.221 RESID 8 (I): CB 42.926 42.926 40.299 2.627 RESID 8 (I): H 8.628 8.628 8.362 0.266 RESID 9 (S): N 120.939 120.939 124.624 -3.685 RESID 9 (S): HA 4.907 4.907 4.918 -0.011 RESID 9 (S): C 173.176 173.176 172.926 0.250 RESID 9 (S): CA 56.291 56.291 56.953 -0.662 RESID 9 (S): CB 65.325 65.325 66.106 -0.781 RESID 9 (S): H 8.761 8.761 8.820 -0.059 RESID 10 (I): N 126.047 126.047 122.152 3.895 RESID 10 (I): HA 5.477 5.477 4.426 1.051 RESID 10 (I): C 175.259 175.259 176.285 -1.026 RESID 10 (I): CA 59.092 59.092 61.014 -1.922 RESID 10 (I): CB 39.842 39.842 39.870 -0.028 RESID 10 (I): H 8.852 8.852 8.423 0.429 RESID 11 (S): N 122.938 122.938 122.527 0.411 RESID 11 (S): HA 4.704 4.704 4.938 -0.234 RESID 11 (S): C 170.288 170.288 172.927 -2.639 RESID 11 (S): CA 55.401 55.401 56.690 -1.289 RESID 11 (S): CB 65.248 65.248 64.141 1.107 RESID 11 (S): H 9.108 9.108 8.798 0.310 RESID 12 (P): HA 4.697 4.697 4.315 0.382 RESID 12 (P): C 175.467 175.467 175.633 -0.166 RESID 12 (P): CA 61.456 61.456 63.784 -2.328 RESID 12 (P): CB 34.906 34.906 32.082 2.824 RESID 13 (I): N 118.003 118.003 119.167 -1.164 RESID 13 (I): HA 4.351 4.351 4.211 0.140 RESID 13 (I): C 176.535 176.535 177.042 -0.507 RESID 13 (I): CA 61.092 61.092 60.279 0.813 RESID 13 (I): CB 39.233 39.233 39.735 -0.502 RESID 13 (I): H 8.233 8.233 8.362 -0.129 RESID 14 (N): N 122.727 122.727 125.141 -2.414 RESID 14 (N): HA 4.776 4.776 4.411 0.365 RESID 14 (N): C 175.286 175.286 174.585 0.701 RESID 14 (N): CA 53.586 53.586 55.277 -1.691 RESID 14 (N): CB 37.496 37.496 38.576 -1.080 RESID 14 (N): H 8.501 8.501 8.815 -0.314 RESID 15 (T): N 114.899 114.899 116.726 -1.827 RESID 15 (T): HA 4.587 4.587 4.546 0.041 RESID 15 (T): C 173.339 173.339 172.747 0.592 RESID 15 (T): CA 61.059 61.059 61.334 -0.275 RESID 15 (T): CB 69.683 69.683 69.158 0.525 RESID 15 (T): H 8.878 8.878 8.348 0.530 RESID 16 (N): N 119.994 119.994 124.015 -4.021 RESID 16 (N): HA 5.814 5.814 5.795 0.019 RESID 16 (N): C 173.995 173.995 173.498 0.497 RESID 16 (N): CA 52.386 52.386 52.176 0.210 RESID 16 (N): CB 41.379 41.379 41.836 -0.457 RESID 16 (N): H 8.293 8.293 8.150 0.143 RESID 17 (I): N 118.356 118.356 114.236 4.120 RESID 17 (I): HA 4.723 4.723 4.536 0.187 RESID 17 (I): C 173.556 173.556 173.514 0.042 RESID 17 (I): CA 59.491 59.491 60.381 -0.890 RESID 17 (I): CB 42.437 42.437 41.661 0.776 RESID 17 (I): H 8.962 8.962 7.900 1.062 RESID 18 (N): N 122.798 122.798 119.237 3.561 RESID 18 (N): HA 5.539 5.539 5.163 0.376 RESID 18 (N): C 176.607 176.607 176.328 0.279 RESID 18 (N): CA 51.292 51.292 51.537 -0.245 RESID 18 (N): CB 39.343 39.343 40.587 -1.244 RESID 18 (N): H 8.404 8.404 8.500 -0.096 RESID 19 (T): C 175.737 175.737 175.550 0.187 RESID 19 (T): CA 62.695 62.695 64.702 -2.007 RESID 19 (T): CB 68.758 68.758 68.967 -0.209 RESID 20 (T): N 113.750 113.750 112.136 1.614 RESID 20 (T): HA 4.281 4.281 4.375 -0.094 RESID 20 (T): C 173.630 173.630 174.903 -1.273 RESID 20 (T): CA 64.559 64.559 62.508 2.051 RESID 20 (T): CB 69.925 69.925 69.541 0.384 RESID 20 (T): H 8.400 8.400 7.785 0.615 RESID 21 (V): N 124.237 124.237 119.982 4.255 RESID 21 (V): HA 4.248 4.248 4.295 -0.047 RESID 21 (V): C 175.464 175.464 174.335 1.129 RESID 21 (V): CA 62.273 62.273 60.200 2.073 RESID 21 (V): H 7.953 7.953 7.342 0.611 RESID 22 (S): HA 5.542 5.542 4.896 0.646 RESID 22 (S): C 173.145 173.145 173.293 -0.148 RESID 22 (S): CA 58.153 58.153 57.503 0.650 RESID 22 (S): CB 64.768 64.768 64.743 0.025 RESID 23 (K): N 124.177 124.177 123.677 0.500 RESID 23 (K): HA 4.510 4.510 4.496 0.014 RESID 23 (K): C 173.847 173.847 174.019 -0.172 RESID 23 (K): CA 54.951 54.951 54.506 0.445 RESID 23 (K): CB 36.916 36.916 35.323 1.593 RESID 23 (K): H 9.372 9.372 7.949 1.423 RESID 24 (Q): N 128.777 128.777 123.554 5.223 RESID 24 (Q): HA 3.684 3.684 4.324 -0.640 RESID 24 (Q): C 173.229 173.229 174.169 -0.940 RESID 24 (Q): CA 56.128 56.128 53.912 2.216 RESID 24 (Q): CB 29.518 29.518 31.002 -1.484 RESID 24 (Q): H 8.742 8.742 8.189 0.553 RESID 25 (F): N 128.481 128.481 119.748 8.733 RESID 25 (F): HA 5.005 5.005 4.461 0.544 RESID 25 (F): C 174.268 174.268 173.462 0.806 RESID 25 (F): CA 56.358 56.358 54.997 1.361 RESID 25 (F): CB 40.833 40.833 40.210 0.623 RESID 25 (F): H 7.728 7.728 6.422 1.306 RESID 26 (F): N 114.641 114.641 119.131 -4.490 RESID 26 (F): HA 5.527 5.527 5.079 0.448 RESID 26 (F): C 175.679 175.679 175.147 0.532 RESID 26 (F): CA 56.151 56.151 55.899 0.252 RESID 26 (F): CB 42.737 42.737 42.241 0.496 RESID 26 (F): H 9.354 9.354 8.130 1.224 RESID 27 (A): N 123.352 123.352 124.023 -0.671 RESID 27 (A): HA 5.205 5.205 5.077 0.128 RESID 27 (A): C 174.966 174.966 175.593 -0.627 RESID 27 (A): CA 49.946 49.946 50.644 -0.698 RESID 27 (A): CB 21.890 21.890 21.429 0.461 RESID 27 (A): H 8.935 8.935 9.662 -0.727 RESID 28 (V): N 122.875 122.875 124.433 -1.558 RESID 28 (V): HA 4.667 4.667 4.467 0.200 RESID 28 (V): C 177.371 177.371 174.760 2.611 RESID 28 (V): CA 61.214 61.214 60.904 0.310 RESID 28 (V): CB 34.295 34.295 35.188 -0.893 RESID 28 (V): H 8.933 8.933 8.447 0.486 RESID 29 (G): N 118.628 118.628 113.552 5.076 RESID 29 (G): C 171.637 171.637 171.980 -0.343 RESID 29 (G): CA 45.056 45.056 43.597 1.459 RESID 29 (G): H 9.852 9.852 8.199 1.653 RESID 30 (T): N 119.749 119.749 119.822 -0.073 RESID 30 (T): HA 5.033 5.033 5.077 -0.044 RESID 30 (T): C 173.854 173.854 173.633 0.221 RESID 30 (T): CA 62.384 62.384 61.646 0.738 RESID 30 (T): CB 69.631 69.631 71.076 -1.444 RESID 30 (T): H 8.632 8.632 7.994 0.638 RESID 31 (Y): N 126.778 126.778 126.640 0.138 RESID 31 (Y): HA 5.019 5.019 4.870 0.149 RESID 31 (Y): C 179.438 179.438 178.035 1.403 RESID 31 (Y): CA 58.012 58.012 57.797 0.215 RESID 31 (Y): CB 40.870 40.870 39.299 1.571 RESID 31 (Y): H 9.411 9.411 9.360 0.051 RESID 32 (S): N 118.249 118.249 118.743 -0.494 RESID 32 (S): HA 4.112 4.112 4.219 -0.107 RESID 32 (S): C 174.175 174.175 175.353 -1.178 RESID 32 (S): CA 61.407 61.407 61.070 0.337 RESID 32 (S): CB 62.779 62.779 62.853 -0.074 RESID 32 (S): H 9.767 9.767 8.811 0.956 RESID 33 (D): N 119.614 119.614 120.461 -0.847 RESID 33 (D): HA 4.734 4.734 4.705 0.029 RESID 33 (D): C 177.097 177.097 177.039 0.058 RESID 33 (D): CA 52.676 52.676 54.212 -1.536 RESID 33 (D): CB 40.521 40.521 40.247 0.274 RESID 33 (D): H 7.702 7.702 8.029 -0.327 RESID 34 (G): N 108.749 108.749 107.401 1.348 RESID 34 (G): C 174.828 174.828 174.468 0.360 RESID 34 (G): CA 45.293 45.293 45.637 -0.344 RESID 34 (G): H 8.420 8.420 8.460 -0.040 RESID 35 (T): N 113.544 113.544 117.309 -3.765 RESID 35 (T): HA 4.297 4.297 4.424 -0.127 RESID 35 (T): C 173.074 173.074 173.555 -0.481 RESID 35 (T): CA 62.762 62.762 62.843 -0.081 RESID 35 (T): CB 71.079 71.079 69.901 1.178 RESID 35 (T): H 7.863 7.863 7.749 0.114 RESID 36 (K): N 118.248 118.248 124.982 -6.734 RESID 36 (K): HA 5.927 5.927 5.323 0.604 RESID 36 (K): C 176.847 176.847 175.572 1.275 RESID 36 (K): CA 54.531 54.531 55.164 -0.633 RESID 36 (K): CB 36.923 36.923 35.504 1.419 RESID 36 (K): H 8.374 8.374 8.582 -0.208 RESID 37 (A): N 121.621 121.621 125.288 -3.667 RESID 37 (A): HA 4.668 4.668 4.520 0.148 RESID 37 (A): C 175.556 175.556 174.693 0.863 RESID 37 (A): CA 51.377 51.377 51.847 -0.470 RESID 37 (A): CB 23.537 23.537 21.606 1.931 RESID 37 (A): H 8.892 8.892 8.402 0.490 RESID 38 (D): N 121.602 121.602 121.402 0.200 RESID 38 (D): HA 4.860 4.860 5.028 -0.168 RESID 38 (D): C 176.487 176.487 176.777 -0.290 RESID 38 (D): CA 55.234 55.234 54.191 1.043 RESID 38 (D): CB 40.775 40.775 41.242 -0.467 RESID 38 (D): H 8.983 8.983 8.483 0.500 RESID 39 (L): N 128.342 128.342 126.767 1.575 RESID 39 (L): HA 4.861 4.861 4.712 0.149 RESID 39 (L): C 177.565 177.565 177.715 -0.150 RESID 39 (L): CA 53.590 53.590 53.930 -0.340 RESID 39 (L): CB 43.933 43.933 41.372 2.561 RESID 39 (L): H 9.218 9.218 8.489 0.729 RESID 40 (T): N 122.567 122.567 117.022 5.545 RESID 40 (T): HA 4.526 4.526 4.418 0.108 RESID 40 (T): C 174.562 174.562 176.379 -1.817 RESID 40 (T): CA 69.870 69.870 68.312 1.558 RESID 40 (T): CB 69.268 69.268 68.924 0.344 RESID 40 (T): H 8.983 8.983 8.588 0.396 RESID 41 (S): N 109.895 109.895 114.515 -4.620 RESID 41 (S): HA 4.465 4.465 4.489 -0.024 RESID 41 (S): C 174.686 174.686 175.118 -0.432 RESID 41 (S): CA 59.960 59.960 60.387 -0.427 RESID 41 (S): CB 63.643 63.643 63.244 0.399 RESID 41 (S): H 8.749 8.749 8.710 0.039 RESID 42 (S): N 117.037 117.037 116.895 0.142 RESID 42 (S): HA 4.706 4.706 4.709 -0.003 RESID 42 (S): C 175.240 175.240 175.071 0.169 RESID 42 (S): CA 59.742 59.742 59.348 0.394 RESID 42 (S): CB 64.724 64.724 64.238 0.486 RESID 42 (S): H 8.056 8.056 7.488 0.568 RESID 43 (V): N 113.914 113.914 120.054 -6.140 RESID 43 (V): HA 4.312 4.312 4.724 -0.412 RESID 43 (V): C 174.501 174.501 174.992 -0.491 RESID 43 (V): CA 61.072 61.072 60.210 0.862 RESID 43 (V): CB 32.398 32.398 32.071 0.327 RESID 43 (V): H 7.498 7.498 8.097 -0.599 RESID 44 (T): N 116.194 116.194 122.184 -5.990 RESID 44 (T): HA 4.515 4.515 4.728 -0.213 RESID 44 (T): C 175.110 175.110 174.106 1.004 RESID 44 (T): CA 62.468 62.468 62.435 0.033 RESID 44 (T): CB 69.914 69.914 70.046 -0.132 RESID 44 (T): H 9.020 9.020 8.474 0.546 RESID 45 (W): N 133.716 133.716 128.726 4.990 RESID 45 (W): HA 5.384 5.384 4.783 0.601 RESID 45 (W): C 176.565 176.565 175.969 0.596 RESID 45 (W): CA 56.734 56.734 56.607 0.127 RESID 45 (W): CB 31.495 31.495 30.319 1.176 RESID 45 (W): H 9.667 9.667 8.791 0.876 RESID 46 (S): N 117.142 117.142 118.613 -1.471 RESID 46 (S): HA 4.620 4.620 4.796 -0.176 RESID 46 (S): C 171.333 171.333 172.578 -1.245 RESID 46 (S): CA 58.013 58.013 57.664 0.349 RESID 46 (S): CB 65.605 65.605 65.972 -0.367 RESID 46 (S): H 10.001 10.001 8.313 1.688 RESID 47 (S): N 112.791 112.791 115.859 -3.068 RESID 47 (S): HA 5.530 5.530 5.306 0.224 RESID 47 (S): C 176.141 176.141 175.292 0.849 RESID 47 (S): CA 53.591 53.591 56.271 -2.680 RESID 47 (S): CB 66.167 66.167 66.179 -0.012 RESID 47 (S): H 8.594 8.594 8.325 0.269 RESID 48 (S): N 122.562 122.562 118.938 3.624 RESID 48 (S): HA 4.289 4.289 4.386 -0.097 RESID 48 (S): C 174.767 174.767 175.742 -0.975 RESID 48 (S): CA 60.419 60.419 60.223 0.196 RESID 48 (S): CB 62.630 62.630 63.732 -1.102 RESID 48 (S): H 9.685 9.685 8.458 1.227 RESID 49 (N): N 118.253 118.253 121.624 -3.371 RESID 49 (N): HA 4.733 4.733 4.802 -0.069 RESID 49 (N): C 175.845 175.845 174.922 0.923 RESID 49 (N): CA 53.566 53.566 53.132 0.434 RESID 49 (N): CB 38.084 38.084 37.727 0.357 RESID 49 (N): H 8.006 8.006 7.656 0.350 RESID 50 (Q): HA 4.544 4.544 4.490 0.054 RESID 50 (Q): C 175.944 175.944 177.635 -1.691 RESID 50 (Q): CA 57.462 57.462 57.792 -0.330 RESID 50 (Q): CB 28.913 28.913 29.139 -0.226 RESID 51 (S): N 113.229 113.229 115.814 -2.585 RESID 51 (S): HA 4.302 4.302 4.365 -0.063 RESID 51 (S): C 173.524 173.524 175.696 -2.172 RESID 51 (S): CA 59.973 59.973 60.917 -0.944 RESID 51 (S): CB 62.832 62.832 63.292 -0.460 RESID 51 (S): H 8.205 8.205 8.432 -0.227 RESID 52 (Q): N 116.510 116.510 117.901 -1.391 RESID 52 (Q): HA 4.558 4.558 4.516 0.042 RESID 52 (Q): C 176.697 176.697 173.947 2.750 RESID 52 (Q): CA 56.116 56.116 55.238 0.878 RESID 52 (Q): CB 29.584 29.584 29.401 0.183 RESID 52 (Q): H 7.277 7.277 8.295 -1.018 RESID 53 (A): N 119.325 119.325 119.219 0.106 RESID 53 (A): HA 4.908 4.908 4.512 0.396 RESID 53 (A): C 174.225 174.225 174.778 -0.553 RESID 53 (A): CA 52.378 52.378 51.940 0.438 RESID 53 (A): CB 22.096 22.096 22.217 -0.121 RESID 53 (A): H 8.150 8.150 7.029 1.121 RESID 54 (K): N 120.764 120.764 120.396 0.368 RESID 54 (K): HA 4.909 4.909 4.738 0.171 RESID 54 (K): C 173.892 173.892 174.508 -0.616 RESID 54 (K): CA 53.762 53.762 55.170 -1.409 RESID 54 (K): CB 36.108 36.108 36.518 -0.410 RESID 54 (K): H 8.397 8.397 7.949 0.448 RESID 55 (V): N 118.409 118.409 125.520 -7.111 RESID 55 (V): HA 4.933 4.933 4.363 0.570 RESID 55 (V): C 172.770 172.770 175.462 -2.692 RESID 55 (V): CA 58.070 58.070 61.506 -3.436 RESID 55 (V): CB 34.874 34.874 31.793 3.082 RESID 55 (V): H 8.748 8.748 8.769 -0.021 RESID 56 (S): N 119.976 119.976 124.816 -4.840 RESID 56 (S): HA 4.364 4.364 4.647 -0.283 RESID 56 (S): C 174.635 174.635 173.044 1.591 RESID 56 (S): CA 57.399 57.399 57.533 -0.134 RESID 56 (S): CB 63.633 63.633 64.153 -0.520 RESID 56 (S): H 7.851 7.851 8.174 -0.323 RESID 57 (N): N 124.627 124.627 123.234 1.393 RESID 57 (N): HA 5.257 5.257 4.917 0.340 RESID 57 (N): C 174.450 174.450 174.317 0.133 RESID 57 (N): CA 53.388 53.388 52.374 1.014 RESID 57 (N): CB 41.530 41.530 40.922 0.607 RESID 57 (N): H 9.190 9.190 8.406 0.784 RESID 58 (A): N 127.007 127.007 126.351 0.656 RESID 58 (A): HA 4.338 4.338 4.592 -0.254 RESID 58 (A): C 178.628 178.628 179.080 -0.452 RESID 58 (A): CA 52.228 52.228 51.132 1.096 RESID 58 (A): CB 18.910 18.910 20.211 -1.301 RESID 58 (A): H 8.121 8.121 9.124 -1.003 RESID 59 (S): N 116.407 116.407 114.625 1.782 RESID 59 (S): HA 4.888 4.888 4.251 0.637 RESID 59 (S): C 176.729 176.729 176.435 0.294 RESID 59 (S): CA 62.500 62.500 61.358 1.142 RESID 59 (S): CB 63.113 63.113 62.854 0.259 RESID 59 (S): H 8.767 8.767 8.758 0.009 RESID 60 (E): N 117.093 117.093 119.222 -2.129 RESID 60 (E): HA 4.232 4.232 4.378 -0.146 RESID 60 (E): C 177.467 177.467 176.605 0.862 RESID 60 (E): CA 58.716 58.716 57.726 0.990 RESID 60 (E): CB 29.611 29.611 29.842 -0.231 RESID 60 (E): H 9.190 9.190 8.499 0.691 RESID 61 (T): N 107.270 107.270 108.531 -1.261 RESID 61 (T): HA 4.820 4.820 4.456 0.364 RESID 61 (T): C 173.068 173.068 173.727 -0.659 RESID 61 (T): CA 59.191 59.191 60.042 -0.851 RESID 61 (T): CB 69.219 69.219 68.186 1.033 RESID 61 (T): H 7.369 7.369 7.685 -0.316 RESID 62 (K): N 122.917 122.917 122.425 0.492 RESID 62 (K): HA 3.686 3.686 4.105 -0.419 RESID 62 (K): C 178.225 178.225 177.006 1.219 RESID 62 (K): CA 58.121 58.121 57.600 0.521 RESID 62 (K): CB 33.290 33.290 32.048 1.242 RESID 62 (K): H 6.924 6.924 7.140 -0.216 RESID 63 (G): N 111.784 111.784 110.197 1.587 RESID 63 (G): C 171.831 171.831 172.452 -0.621 RESID 63 (G): CA 44.355 44.355 44.258 0.097 RESID 63 (G): H 7.966 7.966 8.625 -0.659 RESID 64 (L): N 120.854 120.854 121.664 -0.810 RESID 64 (L): HA 4.060 4.060 4.391 -0.331 RESID 64 (L): C 176.666 176.666 174.297 2.369 RESID 64 (L): CA 55.563 55.563 53.731 1.832 RESID 64 (L): CB 43.073 43.073 44.487 -1.414 RESID 64 (L): H 7.785 7.785 8.343 -0.558 RESID 65 (V): N 135.184 135.184 126.504 8.680 RESID 65 (V): HA 4.636 4.636 4.391 0.245 RESID 65 (V): C 174.956 174.956 174.054 0.902 RESID 65 (V): CA 61.323 61.323 60.980 0.343 RESID 65 (V): CB 32.996 32.996 35.755 -2.760 RESID 65 (V): H 8.973 8.973 7.799 1.174 RESID 66 (T): N 121.955 121.955 121.170 0.785 RESID 66 (T): HA 4.774 4.774 4.619 0.155 RESID 66 (T): C 174.266 174.266 173.743 0.523 RESID 66 (T): CA 61.225 61.225 60.311 0.914 RESID 66 (T): CB 71.190 71.190 70.353 0.837 RESID 66 (T): H 8.947 8.947 8.166 0.781 RESID 67 (G): N 114.304 114.304 115.312 -1.008 RESID 67 (G): C 172.326 172.326 173.554 -1.228 RESID 67 (G): CA 46.232 46.232 43.765 2.467 RESID 67 (G): H 9.201 9.201 8.093 1.108 RESID 68 (I): N 126.492 126.492 124.396 2.096 RESID 68 (I): HA 4.123 4.123 4.306 -0.183 RESID 68 (I): C 175.021 175.021 176.463 -1.442 RESID 68 (I): CA 61.608 61.608 62.509 -0.901 RESID 68 (I): CB 39.154 39.154 39.873 -0.719 RESID 68 (I): H 8.927 8.927 7.925 1.002 RESID 69 (A): N 122.378 122.378 121.556 0.822 RESID 69 (A): HA 4.395 4.395 4.423 -0.028 RESID 69 (A): C 174.111 174.111 175.568 -1.457 RESID 69 (A): CA 51.859 51.859 52.290 -0.431 RESID 69 (A): CB 22.057 22.057 20.221 1.836 RESID 69 (A): H 8.413 8.413 7.623 0.790 RESID 70 (S): N 110.668 110.668 117.062 -6.394 RESID 70 (S): HA 4.013 4.013 4.573 -0.560 RESID 70 (S): C 174.180 174.180 173.875 0.305 RESID 70 (S): CA 58.620 58.620 57.560 1.060 RESID 70 (S): CB 64.114 64.114 65.080 -0.966 RESID 70 (S): H 8.109 8.109 8.113 -0.004 RESID 71 (G): N 108.506 108.506 108.781 -0.275 RESID 71 (G): C 170.868 170.868 173.392 -2.524 RESID 71 (G): CA 44.343 44.343 45.432 -1.089 RESID 71 (G): H 8.055 8.055 8.372 -0.317 RESID 72 (N): N 116.234 116.234 119.408 -3.174 RESID 72 (N): HA 4.892 4.892 5.353 -0.461 RESID 72 (N): C 171.109 171.109 173.142 -2.033 RESID 72 (N): CA 51.409 51.409 51.150 0.259 RESID 72 (N): CB 39.972 39.972 40.623 -0.651 RESID 72 (N): H 8.238 8.238 8.294 -0.056 RESID 73 (P): C 173.522 173.522 176.006 -2.484 RESID 73 (P): CA 63.322 63.322 62.586 0.736 RESID 73 (P): CB 32.053 32.053 32.689 -0.636 RESID 74 (T): N 115.192 115.192 118.977 -3.785 RESID 74 (T): HA 4.399 4.399 4.667 -0.268 RESID 74 (T): C 173.467 173.467 173.463 0.004 RESID 74 (T): CA 61.852 61.852 62.283 -0.431 RESID 74 (T): CB 70.609 70.609 70.276 0.333 RESID 74 (T): H 8.775 8.775 8.098 0.677 RESID 75 (I): HA 4.883 4.883 4.607 0.276 RESID 75 (I): CA 61.787 61.787 58.898 2.889 RESID 75 (I): CB 36.867 36.867 37.265 -0.398 RESID 76 (I): N 126.694 126.694 127.584 -0.890 RESID 76 (I): HA 4.675 4.675 4.521 0.154 RESID 76 (I): C 173.870 173.870 174.284 -0.414 RESID 76 (I): CA 60.543 60.543 60.025 0.518 RESID 76 (I): CB 40.920 40.920 40.474 0.446 RESID 76 (I): H 8.982 8.982 8.364 0.618 RESID 77 (A): N 126.455 126.455 130.728 -4.273 RESID 77 (A): HA 4.499 4.499 4.959 -0.460 RESID 77 (A): C 175.857 175.857 176.081 -0.224 RESID 77 (A): CA 49.793 49.793 49.752 0.042 RESID 77 (A): CB 21.672 21.672 21.101 0.571 RESID 77 (A): H 8.431 8.431 8.607 -0.176 RESID 78 (T): N 116.767 116.767 120.649 -3.882 RESID 78 (T): HA 4.849 4.849 4.588 0.261 RESID 78 (T): C 173.211 173.211 172.566 0.645 RESID 78 (T): CA 61.343 61.343 61.876 -0.533 RESID 78 (T): CB 71.627 71.627 71.204 0.423 RESID 78 (T): H 8.135 8.135 8.218 -0.083 RESID 79 (Y): N 127.950 127.950 128.852 -0.902 RESID 79 (Y): HA 4.629 4.629 4.767 -0.138 RESID 79 (Y): C 174.921 174.921 175.030 -0.109 RESID 79 (Y): CA 57.506 57.506 56.646 0.860 RESID 79 (Y): CB 40.572 40.572 39.726 0.846 RESID 79 (Y): H 9.136 9.136 8.906 0.230 RESID 80 (G): N 118.393 118.393 116.914 1.479 RESID 80 (G): C 174.902 174.902 174.694 0.208 RESID 80 (G): CA 46.869 46.869 46.435 0.434 RESID 80 (G): H 8.786 8.786 8.358 0.428 RESID 81 (S): N 113.872 113.872 119.392 -5.520 RESID 81 (S): HA 4.348 4.348 4.504 -0.156 RESID 81 (S): C 173.279 173.279 173.916 -0.637 RESID 81 (S): CA 58.658 58.658 58.783 -0.125 RESID 81 (S): CB 63.490 63.490 63.846 -0.356 RESID 81 (S): H 7.878 7.878 8.397 -0.519 RESID 82 (V): N 124.320 124.320 124.071 0.249 RESID 82 (V): HA 4.249 4.249 4.355 -0.106 RESID 82 (V): C 173.455 173.455 173.840 -0.385 RESID 82 (V): CA 61.652 61.652 61.725 -0.073 RESID 82 (V): CB 33.466 33.466 34.670 -1.204 RESID 82 (V): H 7.845 7.845 7.594 0.251 RESID 83 (S): N 119.056 119.056 120.840 -1.784 RESID 83 (S): HA 5.507 5.507 5.024 0.483 RESID 83 (S): C 173.841 173.841 173.275 0.566 RESID 83 (S): CA 56.624 56.624 57.017 -0.393 RESID 83 (S): CB 66.733 66.733 66.635 0.098 RESID 83 (S): H 8.549 8.549 8.400 0.149 RESID 84 (G): N 111.431 111.431 109.225 2.206 RESID 84 (G): C 171.253 171.253 172.411 -1.158 RESID 84 (G): CA 44.283 44.283 44.533 -0.250 RESID 84 (G): H 8.957 8.957 8.543 0.414 RESID 85 (N): N 114.909 114.909 120.328 -5.419 RESID 85 (N): HA 5.899 5.899 5.297 0.602 RESID 85 (N): C 174.553 174.553 174.562 -0.009 RESID 85 (N): CA 52.794 52.794 51.968 0.826 RESID 85 (N): CB 43.146 43.146 41.501 1.645 RESID 85 (N): H 8.752 8.752 8.437 0.315 RESID 86 (T): N 114.501 114.501 116.344 -1.843 RESID 86 (T): HA 4.677 4.677 4.634 0.043 RESID 86 (T): C 170.890 170.890 172.688 -1.798 RESID 86 (T): CA 61.715 61.715 61.122 0.593 RESID 86 (T): CB 70.636 70.636 70.230 0.406 RESID 86 (T): H 8.922 8.922 8.340 0.582 RESID 87 (I): N 125.857 125.857 123.556 2.301 RESID 87 (I): HA 4.542 4.542 4.117 0.425 RESID 87 (I): C 175.495 175.495 175.118 0.377 RESID 87 (I): CA 61.243 61.243 60.522 0.721 RESID 87 (I): CB 39.423 39.423 38.700 0.723 RESID 87 (I): H 8.020 8.020 8.298 -0.278 RESID 88 (L): N 129.304 129.304 129.203 0.101 RESID 88 (L): HA 4.683 4.683 4.837 -0.154 RESID 88 (L): C 174.979 174.979 176.042 -1.063 RESID 88 (L): CA 53.738 53.738 53.592 0.146 RESID 88 (L): CB 45.636 45.636 45.866 -0.230 RESID 88 (L): H 8.797 8.797 8.391 0.406 RESID 89 (T): N 117.751 117.751 116.873 0.878 RESID 89 (T): HA 4.749 4.749 4.648 0.101 RESID 89 (T): C 173.269 173.269 173.780 -0.511 RESID 89 (T): CA 62.794 62.794 61.292 1.502 RESID 89 (T): CB 70.202 70.202 71.056 -0.854 RESID 89 (T): H 7.882 7.882 8.119 -0.237 RESID 90 (V): N 127.485 127.485 125.764 1.721 RESID 90 (V): HA 4.837 4.837 3.984 0.853 RESID 90 (V): C 176.460 176.460 174.827 1.633 RESID 90 (V): CA 60.411 60.411 63.091 -2.680 RESID 90 (V): CB 31.659 31.659 31.189 0.470 RESID 90 (V): H 9.139 9.139 8.293 0.846 RESID 91 (N): N 126.674 126.674 126.253 0.421 RESID 91 (N): HA 4.839 4.839 4.910 -0.071 RESID 91 (N): C 174.311 174.311 173.306 1.005 RESID 91 (N): CA 52.779 52.779 51.927 0.852 RESID 91 (N): CB 40.777 40.777 41.020 -0.243 RESID 91 (N): H 8.992 8.992 7.900 1.092 RESID 92 (K): N 122.622 122.622 120.620 2.002 RESID 92 (K): HA 4.418 4.418 4.586 -0.168 RESID 92 (K): C 176.757 176.757 176.693 0.064 RESID 92 (K): CA 56.470 56.470 56.114 0.356 RESID 92 (K): CB 33.302 33.302 33.431 -0.129 RESID 92 (K): H 8.556 8.556 8.554 0.002 RESID 93 (T): N 119.358 119.358 118.205 1.153 RESID 93 (T): HA 4.315 4.315 4.377 -0.062 RESID 93 (T): C 174.018 174.018 173.986 0.032 RESID 93 (T): CA 62.060 62.060 63.075 -1.015 RESID 93 (T): CB 69.715 69.715 69.588 0.127 RESID 93 (T): H 8.439 8.439 8.941 -0.502 RESID 94 (D): N 124.142 124.142 120.863 3.279 RESID 94 (D): HA 4.665 4.665 4.963 -0.298 RESID 94 (D): C 175.464 175.464 175.765 -0.301 RESID 94 (D): CA 54.515 54.515 53.868 0.647 RESID 94 (D): CB 41.117 41.117 42.482 -1.365 RESID 94 (D): H 8.583 8.583 8.354 0.229 N HA C CA CB H RESID 4 (T): -0.069 -0.098 0.336 -0.367 0.304 0.022 RESID 5 (L): 3.240 -0.864 -1.165 1.345 -1.301 0.380 RESID 6 (S): 2.231 0.246 -0.460 -0.420 0.497 0.053 RESID 7 (S): -0.041 -0.182 -0.570 -0.082 -0.168 0.184 RESID 8 (I): -1.905 0.250 -0.685 0.221 2.627 0.266 RESID 9 (S): -3.685 -0.011 0.250 -0.662 -0.781 -0.059 RESID 10 (I): 3.895 1.051 -1.026 -1.922 -0.028 0.429 RESID 11 (S): 0.411 -0.234 -2.639 -1.289 1.107 0.310 RESID 12 (P): ----- 0.382 -0.166 -2.328 2.824 ----- RESID 13 (I): -1.164 0.140 -0.507 0.813 -0.502 -0.129 RESID 14 (N): -2.414 0.365 0.701 -1.691 -1.080 -0.314 RESID 15 (T): -1.827 0.041 0.592 -0.275 0.525 0.530 RESID 16 (N): -4.021 0.019 0.497 0.210 -0.457 0.143 RESID 17 (I): 4.120 0.187 0.042 -0.890 0.776 1.062 RESID 18 (N): 3.561 0.376 0.279 -0.245 -1.244 -0.096 RESID 19 (T): ----- ----- 0.187 -2.007 -0.209 ----- RESID 20 (T): 1.614 -0.094 -1.273 2.051 0.384 0.615 RESID 21 (V): 4.255 -0.047 1.129 2.073 ----- 0.611 RESID 22 (S): ----- 0.646 -0.148 0.650 0.025 ----- RESID 23 (K): 0.500 0.014 -0.172 0.445 1.593 1.423 RESID 24 (Q): 5.223 -0.640 -0.940 2.216 -1.484 0.553 RESID 25 (F): 8.733 0.544 0.806 1.361 0.623 1.306 RESID 26 (F): -4.490 0.448 0.532 0.252 0.496 1.224 RESID 27 (A): -0.671 0.128 -0.627 -0.698 0.461 -0.727 RESID 28 (V): -1.558 0.200 2.611 0.310 -0.893 0.486 RESID 29 (G): 5.076 ----- -0.343 1.459 ----- 1.653 RESID 30 (T): -0.073 -0.044 0.221 0.738 -1.444 0.638 RESID 31 (Y): 0.138 0.149 1.403 0.215 1.571 0.051 RESID 32 (S): -0.494 -0.107 -1.178 0.337 -0.074 0.956 RESID 33 (D): -0.847 0.029 0.058 -1.536 0.274 -0.327 RESID 34 (G): 1.348 ----- 0.360 -0.344 ----- -0.040 RESID 35 (T): -3.765 -0.127 -0.481 -0.081 1.178 0.114 RESID 36 (K): -6.734 0.604 1.275 -0.633 1.419 -0.208 RESID 37 (A): -3.667 0.148 0.863 -0.470 1.931 0.490 RESID 38 (D): 0.200 -0.168 -0.290 1.043 -0.467 0.500 RESID 39 (L): 1.575 0.149 -0.150 -0.340 2.561 0.729 RESID 40 (T): 5.545 0.108 -1.817 1.558 0.344 0.396 RESID 41 (S): -4.620 -0.024 -0.432 -0.427 0.399 0.039 RESID 42 (S): 0.142 -0.003 0.169 0.394 0.486 0.568 RESID 43 (V): -6.140 -0.412 -0.491 0.862 0.327 -0.599 RESID 44 (T): -5.990 -0.213 1.004 0.033 -0.132 0.546 RESID 45 (W): 4.990 0.601 0.596 0.127 1.176 0.876 RESID 46 (S): -1.471 -0.176 -1.245 0.349 -0.367 1.688 RESID 47 (S): -3.068 0.224 0.849 -2.680 -0.012 0.269 RESID 48 (S): 3.624 -0.097 -0.975 0.196 -1.102 1.227 RESID 49 (N): -3.371 -0.069 0.923 0.434 0.357 0.350 RESID 50 (Q): ----- 0.054 -1.691 -0.330 -0.226 ----- RESID 51 (S): -2.585 -0.063 -2.172 -0.944 -0.460 -0.227 RESID 52 (Q): -1.391 0.042 2.750 0.878 0.183 -1.018 RESID 53 (A): 0.106 0.396 -0.553 0.438 -0.121 1.121 RESID 54 (K): 0.368 0.171 -0.616 -1.409 -0.410 0.448 RESID 55 (V): -7.111 0.570 -2.692 -3.436 3.082 -0.021 RESID 56 (S): -4.840 -0.283 1.591 -0.134 -0.520 -0.323 RESID 57 (N): 1.393 0.340 0.133 1.014 0.607 0.784 RESID 58 (A): 0.656 -0.254 -0.452 1.096 -1.301 -1.003 RESID 59 (S): 1.782 0.637 0.294 1.142 0.259 0.009 RESID 60 (E): -2.129 -0.146 0.862 0.990 -0.231 0.691 RESID 61 (T): -1.261 0.364 -0.659 -0.851 1.033 -0.316 RESID 62 (K): 0.492 -0.419 1.219 0.521 1.242 -0.216 RESID 63 (G): 1.587 ----- -0.621 0.097 ----- -0.659 RESID 64 (L): -0.810 -0.331 2.369 1.832 -1.414 -0.558 RESID 65 (V): 8.680 0.245 0.902 0.343 -2.760 1.174 RESID 66 (T): 0.785 0.155 0.523 0.914 0.837 0.781 RESID 67 (G): -1.008 ----- -1.228 2.467 ----- 1.108 RESID 68 (I): 2.096 -0.183 -1.442 -0.901 -0.719 1.002 RESID 69 (A): 0.822 -0.028 -1.457 -0.431 1.836 0.790 RESID 70 (S): -6.394 -0.560 0.305 1.060 -0.966 -0.004 RESID 71 (G): -0.275 ----- -2.524 -1.089 ----- -0.317 RESID 72 (N): -3.174 -0.461 -2.033 0.259 -0.651 -0.056 RESID 73 (P): ----- ----- -2.484 0.736 -0.636 ----- RESID 74 (T): -3.785 -0.268 0.004 -0.431 0.333 0.677 RESID 75 (I): ----- 0.276 ----- 2.889 -0.398 ----- RESID 76 (I): -0.890 0.154 -0.414 0.518 0.446 0.618 RESID 77 (A): -4.273 -0.460 -0.224 0.042 0.571 -0.176 RESID 78 (T): -3.882 0.261 0.645 -0.533 0.423 -0.083 RESID 79 (Y): -0.902 -0.138 -0.109 0.860 0.846 0.230 RESID 80 (G): 1.479 ----- 0.208 0.434 ----- 0.428 RESID 81 (S): -5.520 -0.156 -0.637 -0.125 -0.356 -0.519 RESID 82 (V): 0.249 -0.106 -0.385 -0.073 -1.204 0.251 RESID 83 (S): -1.784 0.483 0.566 -0.393 0.098 0.149 RESID 84 (G): 2.206 ----- -1.158 -0.250 ----- 0.414 RESID 85 (N): -5.419 0.602 -0.009 0.826 1.645 0.315 RESID 86 (T): -1.843 0.043 -1.798 0.593 0.406 0.582 RESID 87 (I): 2.301 0.425 0.377 0.721 0.723 -0.278 RESID 88 (L): 0.101 -0.154 -1.063 0.146 -0.230 0.406 RESID 89 (T): 0.878 0.101 -0.511 1.502 -0.854 -0.237 RESID 90 (V): 1.721 0.853 1.633 -2.680 0.470 0.846 RESID 91 (N): 0.421 -0.071 1.005 0.852 -0.243 1.092 RESID 92 (K): 2.002 -0.168 0.064 0.356 -0.129 0.002 RESID 93 (T): 1.153 -0.062 0.032 -1.015 0.127 -0.502 RESID 94 (D): 3.279 -0.298 -0.301 0.647 -1.365 0.229 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 86 Average Difference: 0.332 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 97 Average Difference: -0.008 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 91 Average Difference: 0.146 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 92 Average Difference: -0.111 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 84 Average Difference: -0.131 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 86 Average Difference: -0.302 +/- 0.576 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 123.570 0.240 RESID 3 (A): HA 4.209 4.209 4.327 -0.118 RESID 3 (A): C 177.476 177.476 177.257 0.219 RESID 3 (A): CA 52.450 52.450 51.996 0.454 RESID 3 (A): CB 19.517 19.517 19.680 -0.163 RESID 3 (A): H 8.387 8.387 7.780 0.607 RESID 4 (T): N 113.060 113.060 114.006 -0.946 RESID 4 (T): HA 4.621 4.621 4.648 -0.027 RESID 4 (T): C 174.426 174.426 174.423 0.003 RESID 4 (T): CA 60.020 60.020 60.647 -0.627 RESID 4 (T): CB 71.041 71.041 70.939 0.102 RESID 4 (T): H 8.593 8.593 8.503 0.090 RESID 5 (L): N 125.889 125.889 122.391 3.498 RESID 5 (L): HA 3.436 3.436 3.922 -0.486 RESID 5 (L): C 175.432 175.432 176.569 -1.137 RESID 5 (L): CA 56.191 56.191 55.525 0.666 RESID 5 (L): CB 41.259 41.259 43.180 -1.921 RESID 5 (L): H 8.888 8.888 8.497 0.391 RESID 6 (S): N 123.564 123.564 122.571 0.993 RESID 6 (S): HA 4.574 4.574 4.508 0.066 RESID 6 (S): C 174.217 174.217 174.620 -0.403 RESID 6 (S): CA 59.688 59.688 59.401 0.287 RESID 6 (S): CB 64.300 64.300 64.240 0.060 RESID 6 (S): H 9.155 9.155 8.869 0.286 RESID 7 (S): N 112.212 112.212 114.159 -1.947 RESID 7 (S): HA 4.499 4.499 4.801 -0.302 RESID 7 (S): C 171.592 171.592 172.363 -0.771 RESID 7 (S): CA 57.676 57.676 57.542 0.134 RESID 7 (S): CB 64.795 64.795 65.155 -0.360 RESID 7 (S): H 7.913 7.913 7.620 0.293 RESID 8 (I): N 120.132 120.132 116.259 3.873 RESID 8 (I): HA 4.661 4.661 4.915 -0.254 RESID 8 (I): C 174.094 174.094 175.028 -0.934 RESID 8 (I): CA 60.317 60.317 59.632 0.685 RESID 8 (I): CB 42.926 42.926 41.035 1.891 RESID 8 (I): H 8.628 8.628 8.189 0.439 RESID 9 (S): N 120.939 120.939 119.116 1.823 RESID 9 (S): HA 4.907 4.907 4.847 0.060 RESID 9 (S): C 173.176 173.176 173.184 -0.008 RESID 9 (S): CA 56.291 56.291 57.465 -1.174 RESID 9 (S): CB 65.325 65.325 66.588 -1.263 RESID 9 (S): H 8.761 8.761 8.773 -0.012 RESID 10 (I): N 126.047 126.047 123.631 2.416 RESID 10 (I): HA 5.477 5.477 4.455 1.022 RESID 10 (I): C 175.259 175.259 176.035 -0.776 RESID 10 (I): CA 59.092 59.092 60.926 -1.835 RESID 10 (I): CB 39.842 39.842 39.493 0.349 RESID 10 (I): H 8.852 8.852 8.527 0.325 RESID 11 (S): N 122.938 122.938 124.778 -1.840 RESID 11 (S): HA 4.704 4.704 5.005 -0.301 RESID 11 (S): C 170.288 170.288 173.025 -2.737 RESID 11 (S): CA 55.401 55.401 55.992 -0.591 RESID 11 (S): CB 65.248 65.248 62.356 2.892 RESID 11 (S): H 9.108 9.108 9.315 -0.207 RESID 12 (P): HA 4.697 4.697 4.369 0.328 RESID 12 (P): C 175.467 175.467 175.841 -0.374 RESID 12 (P): CA 61.456 61.456 64.424 -2.968 RESID 12 (P): CB 34.906 34.906 31.965 2.941 RESID 13 (I): N 118.003 118.003 119.774 -1.771 RESID 13 (I): HA 4.351 4.351 4.210 0.141 RESID 13 (I): C 176.535 176.535 175.476 1.059 RESID 13 (I): CA 61.092 61.092 60.365 0.727 RESID 13 (I): CB 39.233 39.233 37.844 1.389 RESID 13 (I): H 8.233 8.233 8.238 -0.005 RESID 14 (N): N 122.727 122.727 125.737 -3.010 RESID 14 (N): HA 4.776 4.776 4.451 0.325 RESID 14 (N): C 175.286 175.286 174.085 1.201 RESID 14 (N): CA 53.586 53.586 54.625 -1.039 RESID 14 (N): CB 37.496 37.496 38.065 -0.569 RESID 14 (N): H 8.501 8.501 8.514 -0.013 RESID 15 (T): N 114.899 114.899 111.292 3.607 RESID 15 (T): HA 4.587 4.587 4.567 0.020 RESID 15 (T): C 173.339 173.339 173.153 0.186 RESID 15 (T): CA 61.059 61.059 61.577 -0.518 RESID 15 (T): CB 69.683 69.683 69.969 -0.286 RESID 15 (T): H 8.878 8.878 8.282 0.596 RESID 16 (N): N 119.994 119.994 121.682 -1.688 RESID 16 (N): HA 5.814 5.814 5.614 0.200 RESID 16 (N): C 173.995 173.995 173.505 0.490 RESID 16 (N): CA 52.386 52.386 51.986 0.400 RESID 16 (N): CB 41.379 41.379 41.680 -0.301 RESID 16 (N): H 8.293 8.293 8.080 0.213 RESID 17 (I): N 118.356 118.356 119.884 -1.528 RESID 17 (I): HA 4.723 4.723 4.264 0.459 RESID 17 (I): C 173.556 173.556 174.359 -0.803 RESID 17 (I): CA 59.491 59.491 60.280 -0.789 RESID 17 (I): CB 42.437 42.437 41.455 0.982 RESID 17 (I): H 8.962 8.962 8.133 0.829 RESID 18 (N): N 122.798 122.798 123.690 -0.892 RESID 18 (N): HA 5.539 5.539 4.916 0.623 RESID 18 (N): C 176.607 176.607 175.070 1.537 RESID 18 (N): CA 51.292 51.292 51.578 -0.286 RESID 18 (N): CB 39.343 39.343 39.858 -0.515 RESID 18 (N): H 8.404 8.404 8.578 -0.174 RESID 19 (T): C 175.737 175.737 174.290 1.447 RESID 19 (T): CA 62.695 62.695 63.938 -1.243 RESID 19 (T): CB 68.758 68.758 68.198 0.560 RESID 20 (T): N 113.750 113.750 112.977 0.773 RESID 20 (T): HA 4.281 4.281 3.809 0.472 RESID 20 (T): C 173.630 173.630 173.306 0.324 RESID 20 (T): CA 64.559 64.559 62.772 1.787 RESID 20 (T): CB 69.925 69.925 68.040 1.885 RESID 20 (T): H 8.400 8.400 8.182 0.218 RESID 21 (V): N 124.237 124.237 119.126 5.111 RESID 21 (V): HA 4.248 4.248 4.366 -0.118 RESID 21 (V): C 175.464 175.464 174.546 0.918 RESID 21 (V): CA 62.273 62.273 60.334 1.939 RESID 21 (V): H 7.953 7.953 7.507 0.446 RESID 22 (S): HA 5.542 5.542 4.923 0.619 RESID 22 (S): C 173.145 173.145 173.954 -0.809 RESID 22 (S): CA 58.153 58.153 56.963 1.190 RESID 22 (S): CB 64.768 64.768 63.787 0.981 RESID 23 (K): N 124.177 124.177 126.472 -2.295 RESID 23 (K): HA 4.510 4.510 4.502 0.008 RESID 23 (K): C 173.847 173.847 174.107 -0.260 RESID 23 (K): CA 54.951 54.951 54.778 0.173 RESID 23 (K): CB 36.916 36.916 35.281 1.635 RESID 23 (K): H 9.372 9.372 8.025 1.347 RESID 24 (Q): N 128.777 128.777 124.387 4.390 RESID 24 (Q): HA 3.684 3.684 4.330 -0.646 RESID 24 (Q): C 173.229 173.229 174.024 -0.795 RESID 24 (Q): CA 56.128 56.128 53.839 2.289 RESID 24 (Q): CB 29.518 29.518 31.189 -1.671 RESID 24 (Q): H 8.742 8.742 8.271 0.471 RESID 25 (F): N 128.481 128.481 118.543 9.938 RESID 25 (F): HA 5.005 5.005 4.621 0.384 RESID 25 (F): C 174.268 174.268 173.365 0.903 RESID 25 (F): CA 56.358 56.358 54.157 2.201 RESID 25 (F): CB 40.833 40.833 40.589 0.244 RESID 25 (F): H 7.728 7.728 6.371 1.357 RESID 26 (F): N 114.641 114.641 118.532 -3.891 RESID 26 (F): HA 5.527 5.527 5.114 0.413 RESID 26 (F): C 175.679 175.679 175.049 0.630 RESID 26 (F): CA 56.151 56.151 56.025 0.126 RESID 26 (F): CB 42.737 42.737 42.650 0.087 RESID 26 (F): H 9.354 9.354 7.912 1.442 RESID 27 (A): N 123.352 123.352 124.707 -1.355 RESID 27 (A): HA 5.205 5.205 5.510 -0.305 RESID 27 (A): C 174.966 174.966 175.761 -0.795 RESID 27 (A): CA 49.946 49.946 50.297 -0.351 RESID 27 (A): CB 21.890 21.890 21.955 -0.065 RESID 27 (A): H 8.935 8.935 9.580 -0.645 RESID 28 (V): N 122.875 122.875 124.147 -1.272 RESID 28 (V): HA 4.667 4.667 4.783 -0.116 RESID 28 (V): C 177.371 177.371 175.344 2.027 RESID 28 (V): CA 61.214 61.214 60.722 0.492 RESID 28 (V): CB 34.295 34.295 34.390 -0.095 RESID 28 (V): H 8.933 8.933 8.854 0.079 RESID 29 (G): N 118.628 118.628 114.994 3.634 RESID 29 (G): C 171.637 171.637 172.384 -0.747 RESID 29 (G): CA 45.056 45.056 43.693 1.363 RESID 29 (G): H 9.852 9.852 9.108 0.744 RESID 30 (T): N 119.749 119.749 120.249 -0.500 RESID 30 (T): HA 5.033 5.033 5.326 -0.293 RESID 30 (T): C 173.854 173.854 173.824 0.030 RESID 30 (T): CA 62.384 62.384 61.184 1.200 RESID 30 (T): CB 69.631 69.631 70.685 -1.054 RESID 30 (T): H 8.632 8.632 8.468 0.164 RESID 31 (Y): N 126.778 126.778 126.926 -0.148 RESID 31 (Y): HA 5.019 5.019 4.878 0.141 RESID 31 (Y): C 179.438 179.438 178.072 1.366 RESID 31 (Y): CA 58.012 58.012 58.065 -0.053 RESID 31 (Y): CB 40.870 40.870 39.628 1.242 RESID 31 (Y): H 9.411 9.411 8.994 0.417 RESID 32 (S): N 118.249 118.249 118.662 -0.413 RESID 32 (S): HA 4.112 4.112 4.214 -0.102 RESID 32 (S): C 174.175 174.175 175.256 -1.081 RESID 32 (S): CA 61.407 61.407 60.915 0.492 RESID 32 (S): CB 62.779 62.779 63.235 -0.456 RESID 32 (S): H 9.767 9.767 8.626 1.141 RESID 33 (D): N 119.614 119.614 119.798 -0.184 RESID 33 (D): HA 4.734 4.734 4.694 0.040 RESID 33 (D): C 177.097 177.097 177.261 -0.164 RESID 33 (D): CA 52.676 52.676 53.422 -0.746 RESID 33 (D): CB 40.521 40.521 40.563 -0.042 RESID 33 (D): H 7.702 7.702 7.890 -0.188 RESID 34 (G): N 108.749 108.749 107.640 1.109 RESID 34 (G): C 174.828 174.828 174.479 0.349 RESID 34 (G): CA 45.293 45.293 45.496 -0.203 RESID 34 (G): H 8.420 8.420 8.497 -0.077 RESID 35 (T): N 113.544 113.544 115.809 -2.265 RESID 35 (T): HA 4.297 4.297 4.379 -0.082 RESID 35 (T): C 173.074 173.074 173.664 -0.590 RESID 35 (T): CA 62.762 62.762 62.269 0.493 RESID 35 (T): CB 71.079 71.079 69.979 1.100 RESID 35 (T): H 7.863 7.863 7.636 0.227 RESID 36 (K): N 118.248 118.248 122.752 -4.504 RESID 36 (K): HA 5.927 5.927 5.249 0.678 RESID 36 (K): C 176.847 176.847 175.325 1.522 RESID 36 (K): CA 54.531 54.531 55.118 -0.587 RESID 36 (K): CB 36.923 36.923 35.284 1.639 RESID 36 (K): H 8.374 8.374 8.396 -0.022 RESID 37 (A): N 121.621 121.621 126.116 -4.495 RESID 37 (A): HA 4.668 4.668 4.581 0.087 RESID 37 (A): C 175.556 175.556 174.720 0.836 RESID 37 (A): CA 51.377 51.377 51.602 -0.225 RESID 37 (A): CB 23.537 23.537 22.177 1.360 RESID 37 (A): H 8.892 8.892 8.688 0.204 RESID 38 (D): N 121.602 121.602 121.601 0.001 RESID 38 (D): HA 4.860 4.860 4.945 -0.085 RESID 38 (D): C 176.487 176.487 176.228 0.259 RESID 38 (D): CA 55.234 55.234 54.217 1.017 RESID 38 (D): CB 40.775 40.775 41.497 -0.722 RESID 38 (D): H 8.983 8.983 8.527 0.456 RESID 39 (L): N 128.342 128.342 127.021 1.321 RESID 39 (L): HA 4.861 4.861 4.600 0.261 RESID 39 (L): C 177.565 177.565 177.667 -0.102 RESID 39 (L): CA 53.590 53.590 53.850 -0.260 RESID 39 (L): CB 43.933 43.933 41.647 2.286 RESID 39 (L): H 9.218 9.218 8.766 0.452 RESID 40 (T): N 122.567 122.567 117.492 5.075 RESID 40 (T): HA 4.526 4.526 4.249 0.277 RESID 40 (T): C 174.562 174.562 176.355 -1.793 RESID 40 (T): CA 69.870 69.870 68.735 1.135 RESID 40 (T): CB 69.268 69.268 68.918 0.350 RESID 40 (T): H 8.983 8.983 9.457 -0.474 RESID 41 (S): N 109.895 109.895 113.387 -3.492 RESID 41 (S): HA 4.465 4.465 4.507 -0.042 RESID 41 (S): C 174.686 174.686 175.487 -0.801 RESID 41 (S): CA 59.960 59.960 60.682 -0.723 RESID 41 (S): CB 63.643 63.643 62.786 0.857 RESID 41 (S): H 8.749 8.749 8.744 0.005 RESID 42 (S): N 117.037 117.037 118.029 -0.992 RESID 42 (S): HA 4.706 4.706 4.615 0.091 RESID 42 (S): C 175.240 175.240 175.196 0.044 RESID 42 (S): CA 59.742 59.742 59.396 0.346 RESID 42 (S): CB 64.724 64.724 64.299 0.425 RESID 42 (S): H 8.056 8.056 8.184 -0.128 RESID 43 (V): N 113.914 113.914 118.371 -4.457 RESID 43 (V): HA 4.312 4.312 4.616 -0.304 RESID 43 (V): C 174.501 174.501 174.504 -0.003 RESID 43 (V): CA 61.072 61.072 60.985 0.087 RESID 43 (V): CB 32.398 32.398 33.404 -1.006 RESID 43 (V): H 7.498 7.498 8.100 -0.602 RESID 44 (T): N 116.194 116.194 122.160 -5.966 RESID 44 (T): HA 4.515 4.515 4.700 -0.185 RESID 44 (T): C 175.110 175.110 174.036 1.074 RESID 44 (T): CA 62.468 62.468 62.443 0.025 RESID 44 (T): CB 69.914 69.914 70.162 -0.248 RESID 44 (T): H 9.020 9.020 8.043 0.977 RESID 45 (W): N 133.716 133.716 128.687 5.029 RESID 45 (W): HA 5.384 5.384 4.863 0.521 RESID 45 (W): C 176.565 176.565 176.350 0.215 RESID 45 (W): CA 56.734 56.734 56.336 0.398 RESID 45 (W): CB 31.495 31.495 30.895 0.600 RESID 45 (W): H 9.667 9.667 8.787 0.880 RESID 46 (S): N 117.142 117.142 117.884 -0.742 RESID 46 (S): HA 4.620 4.620 4.759 -0.139 RESID 46 (S): C 171.333 171.333 172.641 -1.308 RESID 46 (S): CA 58.013 58.013 57.469 0.544 RESID 46 (S): CB 65.605 65.605 66.132 -0.527 RESID 46 (S): H 10.001 10.001 8.326 1.675 RESID 47 (S): N 112.791 112.791 116.037 -3.246 RESID 47 (S): HA 5.530 5.530 5.299 0.231 RESID 47 (S): C 176.141 176.141 174.878 1.263 RESID 47 (S): CA 53.591 53.591 56.195 -2.604 RESID 47 (S): CB 66.167 66.167 66.149 0.018 RESID 47 (S): H 8.594 8.594 8.387 0.207 RESID 48 (S): N 122.562 122.562 118.877 3.685 RESID 48 (S): HA 4.289 4.289 4.319 -0.030 RESID 48 (S): C 174.767 174.767 176.119 -1.352 RESID 48 (S): CA 60.419 60.419 60.281 0.138 RESID 48 (S): CB 62.630 62.630 63.463 -0.833 RESID 48 (S): H 9.685 9.685 8.436 1.249 RESID 49 (N): N 118.253 118.253 121.697 -3.444 RESID 49 (N): HA 4.733 4.733 4.715 0.018 RESID 49 (N): C 175.845 175.845 175.003 0.842 RESID 49 (N): CA 53.566 53.566 52.866 0.700 RESID 49 (N): CB 38.084 38.084 36.802 1.282 RESID 49 (N): H 8.006 8.006 7.894 0.112 RESID 50 (Q): HA 4.544 4.544 4.303 0.241 RESID 50 (Q): C 175.944 175.944 177.204 -1.260 RESID 50 (Q): CA 57.462 57.462 58.345 -0.883 RESID 50 (Q): CB 28.913 28.913 28.586 0.327 RESID 51 (S): N 113.229 113.229 113.057 0.172 RESID 51 (S): HA 4.302 4.302 4.329 -0.027 RESID 51 (S): C 173.524 173.524 175.848 -2.324 RESID 51 (S): CA 59.973 59.973 60.619 -0.646 RESID 51 (S): CB 62.832 62.832 63.104 -0.272 RESID 51 (S): H 8.205 8.205 8.420 -0.215 RESID 52 (Q): N 116.510 116.510 119.192 -2.682 RESID 52 (Q): HA 4.558 4.558 4.481 0.077 RESID 52 (Q): C 176.697 176.697 173.924 2.773 RESID 52 (Q): CA 56.116 56.116 55.601 0.515 RESID 52 (Q): CB 29.584 29.584 29.511 0.073 RESID 52 (Q): H 7.277 7.277 8.153 -0.876 RESID 53 (A): N 119.325 119.325 118.994 0.331 RESID 53 (A): HA 4.908 4.908 4.613 0.295 RESID 53 (A): C 174.225 174.225 174.905 -0.680 RESID 53 (A): CA 52.378 52.378 51.772 0.606 RESID 53 (A): CB 22.096 22.096 22.182 -0.086 RESID 53 (A): H 8.150 8.150 7.771 0.379 RESID 54 (K): N 120.764 120.764 120.892 -0.128 RESID 54 (K): HA 4.909 4.909 4.829 0.080 RESID 54 (K): C 173.892 173.892 174.934 -1.042 RESID 54 (K): CA 53.762 53.762 55.245 -1.484 RESID 54 (K): CB 36.108 36.108 36.495 -0.387 RESID 54 (K): H 8.397 8.397 7.973 0.424 RESID 55 (V): N 118.409 118.409 123.616 -5.207 RESID 55 (V): HA 4.933 4.933 4.286 0.647 RESID 55 (V): C 172.770 172.770 175.515 -2.745 RESID 55 (V): CA 58.070 58.070 62.207 -4.137 RESID 55 (V): CB 34.874 34.874 32.726 2.148 RESID 55 (V): H 8.748 8.748 8.501 0.247 RESID 56 (S): N 119.976 119.976 124.865 -4.889 RESID 56 (S): HA 4.364 4.364 4.653 -0.289 RESID 56 (S): C 174.635 174.635 172.806 1.829 RESID 56 (S): CA 57.399 57.399 57.825 -0.426 RESID 56 (S): CB 63.633 63.633 63.642 -0.009 RESID 56 (S): H 7.851 7.851 8.572 -0.721 RESID 57 (N): N 124.627 124.627 123.892 0.735 RESID 57 (N): HA 5.257 5.257 4.857 0.400 RESID 57 (N): C 174.450 174.450 174.371 0.079 RESID 57 (N): CA 53.388 53.388 52.233 1.155 RESID 57 (N): CB 41.530 41.530 39.590 1.940 RESID 57 (N): H 9.190 9.190 8.338 0.852 RESID 58 (A): N 127.007 127.007 126.144 0.863 RESID 58 (A): HA 4.338 4.338 4.684 -0.346 RESID 58 (A): C 178.628 178.628 178.695 -0.067 RESID 58 (A): CA 52.228 52.228 50.993 1.235 RESID 58 (A): CB 18.910 18.910 20.143 -1.234 RESID 58 (A): H 8.121 8.121 8.179 -0.058 RESID 59 (S): N 116.407 116.407 114.575 1.832 RESID 59 (S): HA 4.888 4.888 4.199 0.689 RESID 59 (S): C 176.729 176.729 176.182 0.547 RESID 59 (S): CA 62.500 62.500 61.069 1.431 RESID 59 (S): CB 63.113 63.113 63.167 -0.054 RESID 59 (S): H 8.767 8.767 8.780 -0.013 RESID 60 (E): N 117.093 117.093 120.770 -3.677 RESID 60 (E): HA 4.232 4.232 4.333 -0.101 RESID 60 (E): C 177.467 177.467 177.277 0.190 RESID 60 (E): CA 58.716 58.716 57.684 1.032 RESID 60 (E): CB 29.611 29.611 29.894 -0.283 RESID 60 (E): H 9.190 9.190 8.846 0.344 RESID 61 (T): N 107.270 107.270 108.134 -0.864 RESID 61 (T): HA 4.820 4.820 4.611 0.209 RESID 61 (T): C 173.068 173.068 173.835 -0.767 RESID 61 (T): CA 59.191 59.191 60.225 -1.034 RESID 61 (T): CB 69.219 69.219 69.638 -0.419 RESID 61 (T): H 7.369 7.369 7.705 -0.336 RESID 62 (K): N 122.917 122.917 123.371 -0.454 RESID 62 (K): HA 3.686 3.686 4.177 -0.491 RESID 62 (K): C 178.225 178.225 177.021 1.204 RESID 62 (K): CA 58.121 58.121 57.943 0.178 RESID 62 (K): CB 33.290 33.290 32.720 0.570 RESID 62 (K): H 6.924 6.924 7.279 -0.355 RESID 63 (G): N 111.784 111.784 110.395 1.389 RESID 63 (G): C 171.831 171.831 172.659 -0.828 RESID 63 (G): CA 44.355 44.355 44.421 -0.066 RESID 63 (G): H 7.966 7.966 8.751 -0.785 RESID 64 (L): N 120.854 120.854 120.369 0.485 RESID 64 (L): HA 4.060 4.060 4.337 -0.277 RESID 64 (L): C 176.666 176.666 174.509 2.157 RESID 64 (L): CA 55.563 55.563 53.751 1.812 RESID 64 (L): CB 43.073 43.073 44.246 -1.173 RESID 64 (L): H 7.785 7.785 7.477 0.308 RESID 65 (V): N 135.184 135.184 126.740 8.444 RESID 65 (V): HA 4.636 4.636 4.409 0.227 RESID 65 (V): C 174.956 174.956 174.502 0.454 RESID 65 (V): CA 61.323 61.323 60.983 0.340 RESID 65 (V): CB 32.996 32.996 35.968 -2.972 RESID 65 (V): H 8.973 8.973 7.876 1.097 RESID 66 (T): N 121.955 121.955 122.553 -0.598 RESID 66 (T): HA 4.774 4.774 4.655 0.119 RESID 66 (T): C 174.266 174.266 173.307 0.959 RESID 66 (T): CA 61.225 61.225 61.413 -0.188 RESID 66 (T): CB 71.190 71.190 70.874 0.316 RESID 66 (T): H 8.947 8.947 8.093 0.854 RESID 67 (G): N 114.304 114.304 113.690 0.614 RESID 67 (G): C 172.326 172.326 174.288 -1.962 RESID 67 (G): CA 46.232 46.232 43.826 2.406 RESID 67 (G): H 9.201 9.201 8.289 0.912 RESID 68 (I): N 126.492 126.492 125.669 0.823 RESID 68 (I): HA 4.123 4.123 3.912 0.211 RESID 68 (I): C 175.021 175.021 175.767 -0.746 RESID 68 (I): CA 61.608 61.608 63.532 -1.924 RESID 68 (I): CB 39.154 39.154 38.404 0.750 RESID 68 (I): H 8.927 8.927 7.932 0.995 RESID 69 (A): N 122.378 122.378 118.466 3.912 RESID 69 (A): HA 4.395 4.395 4.421 -0.026 RESID 69 (A): C 174.111 174.111 175.299 -1.188 RESID 69 (A): CA 51.859 51.859 52.419 -0.560 RESID 69 (A): CB 22.057 22.057 20.202 1.855 RESID 69 (A): H 8.413 8.413 7.493 0.920 RESID 70 (S): N 110.668 110.668 116.970 -6.302 RESID 70 (S): HA 4.013 4.013 4.498 -0.485 RESID 70 (S): C 174.180 174.180 173.770 0.410 RESID 70 (S): CA 58.620 58.620 57.460 1.160 RESID 70 (S): CB 64.114 64.114 64.322 -0.208 RESID 70 (S): H 8.109 8.109 7.737 0.372 RESID 71 (G): N 108.506 108.506 109.549 -1.043 RESID 71 (G): C 170.868 170.868 173.431 -2.563 RESID 71 (G): CA 44.343 44.343 45.752 -1.409 RESID 71 (G): H 8.055 8.055 8.945 -0.890 RESID 72 (N): N 116.234 116.234 118.598 -2.364 RESID 72 (N): HA 4.892 4.892 5.437 -0.545 RESID 72 (N): C 171.109 171.109 173.103 -1.994 RESID 72 (N): CA 51.409 51.409 50.549 0.860 RESID 72 (N): CB 39.972 39.972 40.344 -0.372 RESID 72 (N): H 8.238 8.238 8.313 -0.075 RESID 73 (P): C 173.522 173.522 175.521 -1.999 RESID 73 (P): CA 63.322 63.322 62.488 0.834 RESID 73 (P): CB 32.053 32.053 33.310 -1.257 RESID 74 (T): N 115.192 115.192 116.132 -0.940 RESID 74 (T): HA 4.399 4.399 4.663 -0.264 RESID 74 (T): C 173.467 173.467 173.295 0.172 RESID 74 (T): CA 61.852 61.852 61.887 -0.035 RESID 74 (T): CB 70.609 70.609 71.206 -0.597 RESID 74 (T): H 8.775 8.775 8.187 0.588 RESID 75 (I): HA 4.883 4.883 4.906 -0.023 RESID 75 (I): CA 61.787 61.787 58.588 3.199 RESID 75 (I): CB 36.867 36.867 38.065 -1.198 RESID 76 (I): N 126.694 126.694 127.878 -1.184 RESID 76 (I): HA 4.675 4.675 4.391 0.284 RESID 76 (I): C 173.870 173.870 174.598 -0.728 RESID 76 (I): CA 60.543 60.543 58.440 2.103 RESID 76 (I): CB 40.920 40.920 37.913 3.007 RESID 76 (I): H 8.982 8.982 8.645 0.337 RESID 77 (A): N 126.455 126.455 131.184 -4.729 RESID 77 (A): HA 4.499 4.499 4.721 -0.222 RESID 77 (A): C 175.857 175.857 175.988 -0.131 RESID 77 (A): CA 49.793 49.793 49.876 -0.083 RESID 77 (A): CB 21.672 21.672 20.976 0.696 RESID 77 (A): H 8.431 8.431 8.515 -0.084 RESID 78 (T): N 116.767 116.767 122.111 -5.344 RESID 78 (T): HA 4.849 4.849 4.607 0.242 RESID 78 (T): C 173.211 173.211 172.545 0.666 RESID 78 (T): CA 61.343 61.343 61.562 -0.219 RESID 78 (T): CB 71.627 71.627 70.346 1.281 RESID 78 (T): H 8.135 8.135 8.147 -0.012 RESID 79 (Y): N 127.950 127.950 129.286 -1.336 RESID 79 (Y): HA 4.629 4.629 4.739 -0.110 RESID 79 (Y): C 174.921 174.921 175.124 -0.203 RESID 79 (Y): CA 57.506 57.506 56.573 0.933 RESID 79 (Y): CB 40.572 40.572 40.940 -0.368 RESID 79 (Y): H 9.136 9.136 8.777 0.359 RESID 80 (G): N 118.393 118.393 115.726 2.667 RESID 80 (G): C 174.902 174.902 174.363 0.539 RESID 80 (G): CA 46.869 46.869 46.103 0.766 RESID 80 (G): H 8.786 8.786 8.060 0.726 RESID 81 (S): N 113.872 113.872 118.373 -4.501 RESID 81 (S): HA 4.348 4.348 4.536 -0.188 RESID 81 (S): C 173.279 173.279 173.672 -0.393 RESID 81 (S): CA 58.658 58.658 58.418 0.240 RESID 81 (S): CB 63.490 63.490 64.137 -0.647 RESID 81 (S): H 7.878 7.878 8.223 -0.345 RESID 82 (V): N 124.320 124.320 124.065 0.255 RESID 82 (V): HA 4.249 4.249 4.284 -0.035 RESID 82 (V): C 173.455 173.455 174.062 -0.607 RESID 82 (V): CA 61.652 61.652 61.502 0.150 RESID 82 (V): CB 33.466 33.466 34.432 -0.966 RESID 82 (V): H 7.845 7.845 7.999 -0.154 RESID 83 (S): N 119.056 119.056 120.590 -1.534 RESID 83 (S): HA 5.507 5.507 5.117 0.390 RESID 83 (S): C 173.841 173.841 173.358 0.483 RESID 83 (S): CA 56.624 56.624 56.568 0.056 RESID 83 (S): CB 66.733 66.733 66.460 0.272 RESID 83 (S): H 8.549 8.549 8.411 0.138 RESID 84 (G): N 111.431 111.431 107.723 3.708 RESID 84 (G): C 171.253 171.253 172.039 -0.786 RESID 84 (G): CA 44.283 44.283 44.627 -0.344 RESID 84 (G): H 8.957 8.957 8.639 0.318 RESID 85 (N): N 114.909 114.909 118.858 -3.949 RESID 85 (N): HA 5.899 5.899 5.229 0.670 RESID 85 (N): C 174.553 174.553 174.872 -0.319 RESID 85 (N): CA 52.794 52.794 51.932 0.862 RESID 85 (N): CB 43.146 43.146 41.418 1.728 RESID 85 (N): H 8.752 8.752 8.483 0.269 RESID 86 (T): N 114.501 114.501 112.764 1.737 RESID 86 (T): HA 4.677 4.677 4.638 0.039 RESID 86 (T): C 170.890 170.890 173.051 -2.161 RESID 86 (T): CA 61.715 61.715 60.360 1.355 RESID 86 (T): CB 70.636 70.636 71.724 -1.088 RESID 86 (T): H 8.922 8.922 8.365 0.557 RESID 87 (I): N 125.857 125.857 122.117 3.740 RESID 87 (I): HA 4.542 4.542 4.211 0.331 RESID 87 (I): C 175.495 175.495 174.917 0.578 RESID 87 (I): CA 61.243 61.243 60.889 0.354 RESID 87 (I): CB 39.423 39.423 38.708 0.716 RESID 87 (I): H 8.020 8.020 8.340 -0.320 RESID 88 (L): N 129.304 129.304 130.518 -1.214 RESID 88 (L): HA 4.683 4.683 4.815 -0.132 RESID 88 (L): C 174.979 174.979 174.877 0.102 RESID 88 (L): CA 53.738 53.738 53.340 0.398 RESID 88 (L): CB 45.636 45.636 45.331 0.305 RESID 88 (L): H 8.797 8.797 8.192 0.605 RESID 89 (T): N 117.751 117.751 121.943 -4.192 RESID 89 (T): HA 4.749 4.749 4.564 0.185 RESID 89 (T): C 173.269 173.269 172.960 0.309 RESID 89 (T): CA 62.794 62.794 61.770 1.024 RESID 89 (T): CB 70.202 70.202 71.645 -1.443 RESID 89 (T): H 7.882 7.882 8.112 -0.230 RESID 90 (V): N 127.485 127.485 126.414 1.071 RESID 90 (V): HA 4.837 4.837 4.151 0.686 RESID 90 (V): C 176.460 176.460 174.625 1.835 RESID 90 (V): CA 60.411 60.411 62.039 -1.628 RESID 90 (V): CB 31.659 31.659 31.359 0.300 RESID 90 (V): H 9.139 9.139 8.221 0.918 RESID 91 (N): N 126.674 126.674 126.057 0.617 RESID 91 (N): HA 4.839 4.839 4.841 -0.002 RESID 91 (N): C 174.311 174.311 173.749 0.562 RESID 91 (N): CA 52.779 52.779 51.702 1.077 RESID 91 (N): CB 40.777 40.777 41.805 -1.028 RESID 91 (N): H 8.992 8.992 8.282 0.710 RESID 92 (K): N 122.622 122.622 125.650 -3.028 RESID 92 (K): HA 4.418 4.418 4.478 -0.060 RESID 92 (K): C 176.757 176.757 176.482 0.275 RESID 92 (K): CA 56.470 56.470 56.223 0.247 RESID 92 (K): CB 33.302 33.302 32.569 0.732 RESID 92 (K): H 8.556 8.556 8.549 0.007 RESID 93 (T): N 119.358 119.358 119.239 0.119 RESID 93 (T): HA 4.315 4.315 3.978 0.337 RESID 93 (T): C 174.018 174.018 175.106 -1.088 RESID 93 (T): CA 62.060 62.060 66.832 -4.772 RESID 93 (T): CB 69.715 69.715 69.157 0.558 RESID 93 (T): H 8.439 8.439 8.182 0.257 RESID 94 (D): N 124.142 124.142 120.601 3.541 RESID 94 (D): HA 4.665 4.665 4.773 -0.108 RESID 94 (D): C 175.464 175.464 176.332 -0.868 RESID 94 (D): CA 54.515 54.515 53.222 1.293 RESID 94 (D): CB 41.117 41.117 39.927 1.190 RESID 94 (D): H 8.583 8.583 8.398 0.185 N HA C CA CB H RESID 4 (T): -0.946 -0.027 0.003 -0.627 0.102 0.090 RESID 5 (L): 3.498 -0.486 -1.137 0.666 -1.921 0.391 RESID 6 (S): 0.993 0.066 -0.403 0.287 0.060 0.286 RESID 7 (S): -1.947 -0.302 -0.771 0.134 -0.360 0.293 RESID 8 (I): 3.873 -0.254 -0.934 0.685 1.891 0.439 RESID 9 (S): 1.823 0.060 -0.008 -1.174 -1.263 -0.012 RESID 10 (I): 2.416 1.022 -0.776 -1.835 0.349 0.325 RESID 11 (S): -1.840 -0.301 -2.737 -0.591 2.892 -0.207 RESID 12 (P): ----- 0.328 -0.374 -2.968 2.941 ----- RESID 13 (I): -1.771 0.141 1.059 0.727 1.389 -0.005 RESID 14 (N): -3.010 0.325 1.201 -1.039 -0.569 -0.013 RESID 15 (T): 3.607 0.020 0.186 -0.518 -0.286 0.596 RESID 16 (N): -1.688 0.200 0.490 0.400 -0.301 0.213 RESID 17 (I): -1.528 0.459 -0.803 -0.789 0.982 0.829 RESID 18 (N): -0.892 0.623 1.537 -0.286 -0.515 -0.174 RESID 19 (T): ----- ----- 1.447 -1.243 0.560 ----- RESID 20 (T): 0.773 0.472 0.324 1.787 1.885 0.218 RESID 21 (V): 5.111 -0.118 0.918 1.939 ----- 0.446 RESID 22 (S): ----- 0.619 -0.809 1.190 0.981 ----- RESID 23 (K): -2.295 0.008 -0.260 0.173 1.635 1.347 RESID 24 (Q): 4.390 -0.646 -0.795 2.289 -1.671 0.471 RESID 25 (F): 9.938 0.384 0.903 2.201 0.244 1.357 RESID 26 (F): -3.891 0.413 0.630 0.126 0.087 1.442 RESID 27 (A): -1.355 -0.305 -0.795 -0.351 -0.065 -0.645 RESID 28 (V): -1.272 -0.116 2.027 0.492 -0.095 0.079 RESID 29 (G): 3.634 ----- -0.747 1.363 ----- 0.744 RESID 30 (T): -0.500 -0.293 0.030 1.200 -1.054 0.164 RESID 31 (Y): -0.148 0.141 1.366 -0.053 1.242 0.417 RESID 32 (S): -0.413 -0.102 -1.081 0.492 -0.456 1.141 RESID 33 (D): -0.184 0.040 -0.164 -0.746 -0.042 -0.188 RESID 34 (G): 1.109 ----- 0.349 -0.203 ----- -0.077 RESID 35 (T): -2.265 -0.082 -0.590 0.493 1.100 0.227 RESID 36 (K): -4.504 0.678 1.522 -0.587 1.639 -0.022 RESID 37 (A): -4.495 0.087 0.836 -0.225 1.360 0.204 RESID 38 (D): 0.001 -0.085 0.259 1.017 -0.722 0.456 RESID 39 (L): 1.321 0.261 -0.102 -0.260 2.286 0.452 RESID 40 (T): 5.075 0.277 -1.793 1.135 0.350 -0.474 RESID 41 (S): -3.492 -0.042 -0.801 -0.723 0.857 0.005 RESID 42 (S): -0.992 0.091 0.044 0.346 0.425 -0.128 RESID 43 (V): -4.457 -0.304 -0.003 0.087 -1.006 -0.602 RESID 44 (T): -5.966 -0.185 1.074 0.025 -0.248 0.977 RESID 45 (W): 5.029 0.521 0.215 0.398 0.600 0.880 RESID 46 (S): -0.742 -0.139 -1.308 0.544 -0.527 1.675 RESID 47 (S): -3.246 0.231 1.263 -2.604 0.018 0.207 RESID 48 (S): 3.685 -0.030 -1.352 0.138 -0.833 1.249 RESID 49 (N): -3.444 0.018 0.842 0.700 1.282 0.112 RESID 50 (Q): ----- 0.241 -1.260 -0.883 0.327 ----- RESID 51 (S): 0.172 -0.027 -2.324 -0.646 -0.272 -0.215 RESID 52 (Q): -2.682 0.077 2.773 0.515 0.073 -0.876 RESID 53 (A): 0.331 0.295 -0.680 0.606 -0.086 0.379 RESID 54 (K): -0.128 0.080 -1.042 -1.484 -0.387 0.424 RESID 55 (V): -5.207 0.647 -2.745 -4.137 2.148 0.247 RESID 56 (S): -4.889 -0.289 1.829 -0.426 -0.009 -0.721 RESID 57 (N): 0.735 0.400 0.079 1.155 1.940 0.852 RESID 58 (A): 0.863 -0.346 -0.067 1.235 -1.234 -0.058 RESID 59 (S): 1.832 0.689 0.547 1.431 -0.054 -0.013 RESID 60 (E): -3.677 -0.101 0.190 1.032 -0.283 0.344 RESID 61 (T): -0.864 0.209 -0.767 -1.034 -0.419 -0.336 RESID 62 (K): -0.454 -0.491 1.204 0.178 0.570 -0.355 RESID 63 (G): 1.389 ----- -0.828 -0.066 ----- -0.785 RESID 64 (L): 0.485 -0.277 2.157 1.812 -1.173 0.308 RESID 65 (V): 8.444 0.227 0.454 0.340 -2.972 1.097 RESID 66 (T): -0.598 0.119 0.959 -0.188 0.316 0.854 RESID 67 (G): 0.614 ----- -1.962 2.406 ----- 0.912 RESID 68 (I): 0.823 0.211 -0.746 -1.924 0.750 0.995 RESID 69 (A): 3.912 -0.026 -1.188 -0.560 1.855 0.920 RESID 70 (S): -6.302 -0.485 0.410 1.160 -0.208 0.372 RESID 71 (G): -1.043 ----- -2.563 -1.409 ----- -0.890 RESID 72 (N): -2.364 -0.545 -1.994 0.860 -0.372 -0.075 RESID 73 (P): ----- ----- -1.999 0.834 -1.257 ----- RESID 74 (T): -0.940 -0.264 0.172 -0.035 -0.597 0.588 RESID 75 (I): ----- -0.023 ----- 3.199 -1.198 ----- RESID 76 (I): -1.184 0.284 -0.728 2.103 3.007 0.337 RESID 77 (A): -4.729 -0.222 -0.131 -0.083 0.696 -0.084 RESID 78 (T): -5.344 0.242 0.666 -0.219 1.281 -0.012 RESID 79 (Y): -1.336 -0.110 -0.203 0.933 -0.368 0.359 RESID 80 (G): 2.667 ----- 0.539 0.766 ----- 0.726 RESID 81 (S): -4.501 -0.188 -0.393 0.240 -0.647 -0.345 RESID 82 (V): 0.255 -0.035 -0.607 0.150 -0.966 -0.154 RESID 83 (S): -1.534 0.390 0.483 0.056 0.272 0.138 RESID 84 (G): 3.708 ----- -0.786 -0.344 ----- 0.318 RESID 85 (N): -3.949 0.670 -0.319 0.862 1.728 0.269 RESID 86 (T): 1.737 0.039 -2.161 1.355 -1.088 0.557 RESID 87 (I): 3.740 0.331 0.578 0.354 0.716 -0.320 RESID 88 (L): -1.214 -0.132 0.102 0.398 0.305 0.605 RESID 89 (T): -4.192 0.185 0.309 1.024 -1.443 -0.230 RESID 90 (V): 1.071 0.686 1.835 -1.628 0.300 0.918 RESID 91 (N): 0.617 -0.002 0.562 1.077 -1.028 0.710 RESID 92 (K): -3.028 -0.060 0.275 0.247 0.732 0.007 RESID 93 (T): 0.119 0.337 -1.088 -4.772 0.558 0.257 RESID 94 (D): 3.541 -0.108 -0.868 1.293 1.190 0.185 DATA CS_STAT_INFO N RMS: 3.146 ppm Count: 86 Average Difference: 0.278 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 97 Average Difference: -0.022 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 91 Average Difference: 0.122 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 92 Average Difference: -0.135 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 84 Average Difference: -0.211 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 86 Average Difference: -0.279 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 124.058 -0.248 RESID 3 (A): HA 4.209 4.209 4.485 -0.276 RESID 3 (A): C 177.476 177.476 177.460 0.016 RESID 3 (A): CA 52.450 52.450 51.785 0.665 RESID 3 (A): CB 19.517 19.517 19.623 -0.106 RESID 3 (A): H 8.387 8.387 8.275 0.112 RESID 4 (T): N 113.060 113.060 113.700 -0.640 RESID 4 (T): HA 4.621 4.621 4.607 0.014 RESID 4 (T): C 174.426 174.426 173.430 0.996 RESID 4 (T): CA 60.020 60.020 60.739 -0.719 RESID 4 (T): CB 71.041 71.041 71.543 -0.503 RESID 4 (T): H 8.593 8.593 8.377 0.216 RESID 5 (L): N 125.889 125.889 123.132 2.757 RESID 5 (L): HA 3.436 3.436 4.165 -0.729 RESID 5 (L): C 175.432 175.432 176.418 -0.986 RESID 5 (L): CA 56.191 56.191 55.306 0.885 RESID 5 (L): CB 41.259 41.259 41.091 0.168 RESID 5 (L): H 8.888 8.888 8.741 0.147 RESID 6 (S): N 123.564 123.564 122.567 0.997 RESID 6 (S): HA 4.574 4.574 4.380 0.194 RESID 6 (S): C 174.217 174.217 174.573 -0.356 RESID 6 (S): CA 59.688 59.688 59.901 -0.213 RESID 6 (S): CB 64.300 64.300 64.043 0.257 RESID 6 (S): H 9.155 9.155 8.764 0.391 RESID 7 (S): N 112.212 112.212 112.465 -0.253 RESID 7 (S): HA 4.499 4.499 4.700 -0.201 RESID 7 (S): C 171.592 171.592 172.142 -0.550 RESID 7 (S): CA 57.676 57.676 57.517 0.158 RESID 7 (S): CB 64.795 64.795 65.339 -0.544 RESID 7 (S): H 7.913 7.913 7.768 0.145 RESID 8 (I): N 120.132 120.132 121.631 -1.499 RESID 8 (I): HA 4.661 4.661 4.449 0.212 RESID 8 (I): C 174.094 174.094 174.796 -0.702 RESID 8 (I): CA 60.317 60.317 59.848 0.469 RESID 8 (I): CB 42.926 42.926 40.652 2.274 RESID 8 (I): H 8.628 8.628 8.283 0.345 RESID 9 (S): N 120.939 120.939 123.884 -2.945 RESID 9 (S): HA 4.907 4.907 4.856 0.051 RESID 9 (S): C 173.176 173.176 172.774 0.402 RESID 9 (S): CA 56.291 56.291 56.833 -0.541 RESID 9 (S): CB 65.325 65.325 66.476 -1.151 RESID 9 (S): H 8.761 8.761 9.013 -0.252 RESID 10 (I): N 126.047 126.047 122.831 3.216 RESID 10 (I): HA 5.477 5.477 4.499 0.978 RESID 10 (I): C 175.259 175.259 176.196 -0.937 RESID 10 (I): CA 59.092 59.092 59.002 0.090 RESID 10 (I): CB 39.842 39.842 38.313 1.529 RESID 10 (I): H 8.852 8.852 8.476 0.376 RESID 11 (S): N 122.938 122.938 124.175 -1.237 RESID 11 (S): HA 4.704 4.704 4.953 -0.249 RESID 11 (S): C 170.288 170.288 172.768 -2.480 RESID 11 (S): CA 55.401 55.401 56.502 -1.101 RESID 11 (S): CB 65.248 65.248 62.682 2.566 RESID 11 (S): H 9.108 9.108 8.883 0.225 RESID 12 (P): HA 4.697 4.697 4.267 0.430 RESID 12 (P): C 175.467 175.467 176.538 -1.071 RESID 12 (P): CA 61.456 61.456 63.645 -2.189 RESID 12 (P): CB 34.906 34.906 31.974 2.932 RESID 13 (I): N 118.003 118.003 119.865 -1.862 RESID 13 (I): HA 4.351 4.351 4.067 0.284 RESID 13 (I): C 176.535 176.535 177.535 -1.000 RESID 13 (I): CA 61.092 61.092 59.655 1.437 RESID 13 (I): CB 39.233 39.233 38.029 1.204 RESID 13 (I): H 8.233 8.233 8.364 -0.131 RESID 14 (N): N 122.727 122.727 122.638 0.089 RESID 14 (N): HA 4.776 4.776 4.523 0.253 RESID 14 (N): C 175.286 175.286 175.686 -0.400 RESID 14 (N): CA 53.586 53.586 55.315 -1.729 RESID 14 (N): CB 37.496 37.496 38.655 -1.159 RESID 14 (N): H 8.501 8.501 8.633 -0.132 RESID 15 (T): N 114.899 114.899 112.414 2.485 RESID 15 (T): HA 4.587 4.587 4.395 0.192 RESID 15 (T): C 173.339 173.339 172.758 0.581 RESID 15 (T): CA 61.059 61.059 61.708 -0.649 RESID 15 (T): CB 69.683 69.683 69.288 0.395 RESID 15 (T): H 8.878 8.878 8.004 0.874 RESID 16 (N): N 119.994 119.994 125.068 -5.074 RESID 16 (N): HA 5.814 5.814 5.232 0.582 RESID 16 (N): C 173.995 173.995 173.366 0.629 RESID 16 (N): CA 52.386 52.386 53.051 -0.665 RESID 16 (N): CB 41.379 41.379 41.148 0.231 RESID 16 (N): H 8.293 8.293 8.205 0.088 RESID 17 (I): N 118.356 118.356 123.608 -5.252 RESID 17 (I): HA 4.723 4.723 4.344 0.379 RESID 17 (I): C 173.556 173.556 173.439 0.117 RESID 17 (I): CA 59.491 59.491 60.110 -0.619 RESID 17 (I): CB 42.437 42.437 42.389 0.048 RESID 17 (I): H 8.962 8.962 8.030 0.932 RESID 18 (N): N 122.798 122.798 122.798 0.000 RESID 18 (N): HA 5.539 5.539 5.057 0.482 RESID 18 (N): C 176.607 176.607 175.229 1.378 RESID 18 (N): CA 51.292 51.292 52.154 -0.862 RESID 18 (N): CB 39.343 39.343 41.912 -2.569 RESID 18 (N): H 8.404 8.404 8.552 -0.148 RESID 19 (T): C 175.737 175.737 175.386 0.351 RESID 19 (T): CA 62.695 62.695 63.584 -0.889 RESID 19 (T): CB 68.758 68.758 69.112 -0.354 RESID 20 (T): N 113.750 113.750 114.059 -0.309 RESID 20 (T): HA 4.281 4.281 3.817 0.464 RESID 20 (T): C 173.630 173.630 173.721 -0.091 RESID 20 (T): CA 64.559 64.559 64.201 0.358 RESID 20 (T): CB 69.925 69.925 68.220 1.705 RESID 20 (T): H 8.400 8.400 8.900 -0.500 RESID 21 (V): N 124.237 124.237 120.961 3.276 RESID 21 (V): HA 4.248 4.248 4.299 -0.051 RESID 21 (V): C 175.464 175.464 174.541 0.923 RESID 21 (V): CA 62.273 62.273 60.653 1.620 RESID 21 (V): H 7.953 7.953 7.525 0.428 RESID 22 (S): HA 5.542 5.542 4.819 0.723 RESID 22 (S): C 173.145 173.145 173.746 -0.601 RESID 22 (S): CA 58.153 58.153 57.293 0.860 RESID 22 (S): CB 64.768 64.768 64.053 0.715 RESID 23 (K): N 124.177 124.177 127.101 -2.924 RESID 23 (K): HA 4.510 4.510 4.444 0.066 RESID 23 (K): C 173.847 173.847 174.236 -0.389 RESID 23 (K): CA 54.951 54.951 54.819 0.132 RESID 23 (K): CB 36.916 36.916 35.109 1.807 RESID 23 (K): H 9.372 9.372 7.952 1.420 RESID 24 (Q): N 128.777 128.777 123.954 4.823 RESID 24 (Q): HA 3.684 3.684 4.366 -0.682 RESID 24 (Q): C 173.229 173.229 174.246 -1.017 RESID 24 (Q): CA 56.128 56.128 53.966 2.162 RESID 24 (Q): CB 29.518 29.518 31.109 -1.591 RESID 24 (Q): H 8.742 8.742 8.267 0.475 RESID 25 (F): N 128.481 128.481 119.017 9.464 RESID 25 (F): HA 5.005 5.005 4.604 0.401 RESID 25 (F): C 174.268 174.268 173.422 0.846 RESID 25 (F): CA 56.358 56.358 54.430 1.928 RESID 25 (F): CB 40.833 40.833 40.534 0.299 RESID 25 (F): H 7.728 7.728 6.403 1.325 RESID 26 (F): N 114.641 114.641 118.535 -3.894 RESID 26 (F): HA 5.527 5.527 5.207 0.320 RESID 26 (F): C 175.679 175.679 175.153 0.526 RESID 26 (F): CA 56.151 56.151 55.785 0.366 RESID 26 (F): CB 42.737 42.737 42.750 -0.013 RESID 26 (F): H 9.354 9.354 7.843 1.511 RESID 27 (A): N 123.352 123.352 123.953 -0.601 RESID 27 (A): HA 5.205 5.205 5.058 0.147 RESID 27 (A): C 174.966 174.966 175.395 -0.429 RESID 27 (A): CA 49.946 49.946 50.684 -0.737 RESID 27 (A): CB 21.890 21.890 21.589 0.301 RESID 27 (A): H 8.935 8.935 9.748 -0.813 RESID 28 (V): N 122.875 122.875 124.382 -1.507 RESID 28 (V): HA 4.667 4.667 4.608 0.059 RESID 28 (V): C 177.371 177.371 175.148 2.223 RESID 28 (V): CA 61.214 61.214 60.989 0.225 RESID 28 (V): CB 34.295 34.295 34.529 -0.234 RESID 28 (V): H 8.933 8.933 8.579 0.354 RESID 29 (G): N 118.628 118.628 114.182 4.446 RESID 29 (G): C 171.637 171.637 172.277 -0.640 RESID 29 (G): CA 45.056 45.056 43.652 1.404 RESID 29 (G): H 9.852 9.852 8.328 1.524 RESID 30 (T): N 119.749 119.749 119.224 0.525 RESID 30 (T): HA 5.033 5.033 5.225 -0.192 RESID 30 (T): C 173.854 173.854 173.739 0.115 RESID 30 (T): CA 62.384 62.384 61.091 1.293 RESID 30 (T): CB 69.631 69.631 70.620 -0.989 RESID 30 (T): H 8.632 8.632 8.437 0.195 RESID 31 (Y): N 126.778 126.778 126.146 0.632 RESID 31 (Y): HA 5.019 5.019 4.915 0.104 RESID 31 (Y): C 179.438 179.438 178.344 1.094 RESID 31 (Y): CA 58.012 58.012 57.660 0.352 RESID 31 (Y): CB 40.870 40.870 39.437 1.433 RESID 31 (Y): H 9.411 9.411 9.347 0.064 RESID 32 (S): N 118.249 118.249 118.631 -0.382 RESID 32 (S): HA 4.112 4.112 4.240 -0.128 RESID 32 (S): C 174.175 174.175 175.090 -0.915 RESID 32 (S): CA 61.407 61.407 60.808 0.599 RESID 32 (S): CB 62.779 62.779 62.992 -0.213 RESID 32 (S): H 9.767 9.767 8.685 1.082 RESID 33 (D): N 119.614 119.614 120.432 -0.818 RESID 33 (D): HA 4.734 4.734 4.696 0.038 RESID 33 (D): C 177.097 177.097 176.942 0.155 RESID 33 (D): CA 52.676 52.676 54.208 -1.532 RESID 33 (D): CB 40.521 40.521 40.122 0.399 RESID 33 (D): H 7.702 7.702 7.976 -0.274 RESID 34 (G): N 108.749 108.749 108.109 0.640 RESID 34 (G): C 174.828 174.828 174.358 0.470 RESID 34 (G): CA 45.293 45.293 45.522 -0.229 RESID 34 (G): H 8.420 8.420 8.523 -0.103 RESID 35 (T): N 113.544 113.544 115.439 -1.895 RESID 35 (T): HA 4.297 4.297 4.400 -0.103 RESID 35 (T): C 173.074 173.074 173.491 -0.417 RESID 35 (T): CA 62.762 62.762 62.074 0.688 RESID 35 (T): CB 71.079 71.079 70.197 0.882 RESID 35 (T): H 7.863 7.863 7.679 0.184 RESID 36 (K): N 118.248 118.248 122.083 -3.835 RESID 36 (K): HA 5.927 5.927 5.425 0.502 RESID 36 (K): C 176.847 176.847 175.331 1.516 RESID 36 (K): CA 54.531 54.531 55.159 -0.628 RESID 36 (K): CB 36.923 36.923 36.144 0.779 RESID 36 (K): H 8.374 8.374 8.455 -0.081 RESID 37 (A): N 121.621 121.621 124.384 -2.763 RESID 37 (A): HA 4.668 4.668 4.552 0.116 RESID 37 (A): C 175.556 175.556 174.641 0.915 RESID 37 (A): CA 51.377 51.377 51.868 -0.491 RESID 37 (A): CB 23.537 23.537 21.756 1.781 RESID 37 (A): H 8.892 8.892 8.471 0.421 RESID 38 (D): N 121.602 121.602 120.805 0.797 RESID 38 (D): HA 4.860 4.860 4.926 -0.066 RESID 38 (D): C 176.487 176.487 176.821 -0.334 RESID 38 (D): CA 55.234 55.234 54.329 0.905 RESID 38 (D): CB 40.775 40.775 40.918 -0.143 RESID 38 (D): H 8.983 8.983 8.495 0.488 RESID 39 (L): N 128.342 128.342 126.835 1.507 RESID 39 (L): HA 4.861 4.861 4.704 0.157 RESID 39 (L): C 177.565 177.565 178.004 -0.439 RESID 39 (L): CA 53.590 53.590 54.216 -0.626 RESID 39 (L): CB 43.933 43.933 41.695 2.238 RESID 39 (L): H 9.218 9.218 8.637 0.581 RESID 40 (T): N 122.567 122.567 117.748 4.819 RESID 40 (T): HA 4.526 4.526 4.404 0.122 RESID 40 (T): C 174.562 174.562 176.233 -1.671 RESID 40 (T): CA 69.870 69.870 68.171 1.699 RESID 40 (T): CB 69.268 69.268 69.003 0.265 RESID 40 (T): H 8.983 8.983 9.535 -0.552 RESID 41 (S): N 109.895 109.895 114.314 -4.419 RESID 41 (S): HA 4.465 4.465 4.663 -0.198 RESID 41 (S): C 174.686 174.686 174.854 -0.168 RESID 41 (S): CA 59.960 59.960 60.076 -0.116 RESID 41 (S): CB 63.643 63.643 62.604 1.039 RESID 41 (S): H 8.749 8.749 8.518 0.231 RESID 42 (S): N 117.037 117.037 117.802 -0.765 RESID 42 (S): HA 4.706 4.706 4.723 -0.017 RESID 42 (S): C 175.240 175.240 175.086 0.154 RESID 42 (S): CA 59.742 59.742 59.190 0.552 RESID 42 (S): CB 64.724 64.724 64.778 -0.054 RESID 42 (S): H 8.056 8.056 8.200 -0.144 RESID 43 (V): N 113.914 113.914 119.172 -5.258 RESID 43 (V): HA 4.312 4.312 4.725 -0.413 RESID 43 (V): C 174.501 174.501 175.117 -0.616 RESID 43 (V): CA 61.072 61.072 60.737 0.335 RESID 43 (V): CB 32.398 32.398 32.531 -0.133 RESID 43 (V): H 7.498 7.498 8.299 -0.801 RESID 44 (T): N 116.194 116.194 120.822 -4.628 RESID 44 (T): HA 4.515 4.515 4.702 -0.187 RESID 44 (T): C 175.110 175.110 174.035 1.075 RESID 44 (T): CA 62.468 62.468 62.351 0.117 RESID 44 (T): CB 69.914 69.914 70.018 -0.104 RESID 44 (T): H 9.020 9.020 8.261 0.759 RESID 45 (W): N 133.716 133.716 128.081 5.635 RESID 45 (W): HA 5.384 5.384 4.815 0.569 RESID 45 (W): C 176.565 176.565 176.002 0.563 RESID 45 (W): CA 56.734 56.734 56.664 0.070 RESID 45 (W): CB 31.495 31.495 30.640 0.855 RESID 45 (W): H 9.667 9.667 8.855 0.812 RESID 46 (S): N 117.142 117.142 118.044 -0.902 RESID 46 (S): HA 4.620 4.620 4.843 -0.223 RESID 46 (S): C 171.333 171.333 172.417 -1.084 RESID 46 (S): CA 58.013 58.013 57.363 0.650 RESID 46 (S): CB 65.605 65.605 65.122 0.483 RESID 46 (S): H 10.001 10.001 8.259 1.742 RESID 47 (S): N 112.791 112.791 116.433 -3.642 RESID 47 (S): HA 5.530 5.530 5.476 0.054 RESID 47 (S): C 176.141 176.141 175.454 0.687 RESID 47 (S): CA 53.591 53.591 55.958 -2.367 RESID 47 (S): CB 66.167 66.167 65.300 0.867 RESID 47 (S): H 8.594 8.594 8.481 0.113 RESID 48 (S): N 122.562 122.562 119.261 3.301 RESID 48 (S): HA 4.289 4.289 4.357 -0.068 RESID 48 (S): C 174.767 174.767 175.636 -0.869 RESID 48 (S): CA 60.419 60.419 60.658 -0.239 RESID 48 (S): CB 62.630 62.630 63.409 -0.779 RESID 48 (S): H 9.685 9.685 8.337 1.348 RESID 49 (N): N 118.253 118.253 121.881 -3.628 RESID 49 (N): HA 4.733 4.733 4.733 0.000 RESID 49 (N): C 175.845 175.845 174.791 1.054 RESID 49 (N): CA 53.566 53.566 53.573 -0.007 RESID 49 (N): CB 38.084 38.084 37.325 0.759 RESID 49 (N): H 8.006 8.006 7.751 0.255 RESID 50 (Q): HA 4.544 4.544 4.488 0.056 RESID 50 (Q): C 175.944 175.944 177.809 -1.865 RESID 50 (Q): CA 57.462 57.462 57.966 -0.504 RESID 50 (Q): CB 28.913 28.913 29.201 -0.288 RESID 51 (S): N 113.229 113.229 114.339 -1.110 RESID 51 (S): HA 4.302 4.302 4.309 -0.007 RESID 51 (S): C 173.524 173.524 175.132 -1.608 RESID 51 (S): CA 59.973 59.973 60.046 -0.073 RESID 51 (S): CB 62.832 62.832 63.247 -0.415 RESID 51 (S): H 8.205 8.205 8.577 -0.372 RESID 52 (Q): N 116.510 116.510 117.651 -1.141 RESID 52 (Q): HA 4.558 4.558 4.486 0.072 RESID 52 (Q): C 176.697 176.697 174.041 2.656 RESID 52 (Q): CA 56.116 56.116 55.668 0.448 RESID 52 (Q): CB 29.584 29.584 29.613 -0.029 RESID 52 (Q): H 7.277 7.277 8.323 -1.046 RESID 53 (A): N 119.325 119.325 119.017 0.308 RESID 53 (A): HA 4.908 4.908 4.446 0.462 RESID 53 (A): C 174.225 174.225 174.842 -0.617 RESID 53 (A): CA 52.378 52.378 51.957 0.421 RESID 53 (A): CB 22.096 22.096 22.021 0.075 RESID 53 (A): H 8.150 8.150 6.999 1.151 RESID 54 (K): N 120.764 120.764 119.478 1.286 RESID 54 (K): HA 4.909 4.909 4.843 0.066 RESID 54 (K): C 173.892 173.892 174.570 -0.678 RESID 54 (K): CA 53.762 53.762 55.135 -1.373 RESID 54 (K): CB 36.108 36.108 36.807 -0.699 RESID 54 (K): H 8.397 8.397 8.016 0.381 RESID 55 (V): N 118.409 118.409 123.090 -4.681 RESID 55 (V): HA 4.933 4.933 4.422 0.511 RESID 55 (V): C 172.770 172.770 174.645 -1.875 RESID 55 (V): CA 58.070 58.070 61.103 -3.033 RESID 55 (V): CB 34.874 34.874 32.580 2.294 RESID 55 (V): H 8.748 8.748 8.523 0.225 RESID 56 (S): N 119.976 119.976 124.509 -4.533 RESID 56 (S): HA 4.364 4.364 4.696 -0.332 RESID 56 (S): C 174.635 174.635 173.108 1.527 RESID 56 (S): CA 57.399 57.399 57.489 -0.090 RESID 56 (S): CB 63.633 63.633 64.447 -0.814 RESID 56 (S): H 7.851 7.851 8.263 -0.412 RESID 57 (N): N 124.627 124.627 126.248 -1.621 RESID 57 (N): HA 5.257 5.257 4.849 0.408 RESID 57 (N): C 174.450 174.450 174.656 -0.206 RESID 57 (N): CA 53.388 53.388 51.891 1.497 RESID 57 (N): CB 41.530 41.530 39.701 1.829 RESID 57 (N): H 9.190 9.190 8.436 0.754 RESID 58 (A): N 127.007 127.007 126.505 0.502 RESID 58 (A): HA 4.338 4.338 4.571 -0.233 RESID 58 (A): C 178.628 178.628 178.698 -0.070 RESID 58 (A): CA 52.228 52.228 51.171 1.057 RESID 58 (A): CB 18.910 18.910 20.248 -1.338 RESID 58 (A): H 8.121 8.121 8.408 -0.287 RESID 59 (S): N 116.407 116.407 114.630 1.777 RESID 59 (S): HA 4.888 4.888 4.240 0.648 RESID 59 (S): C 176.729 176.729 176.341 0.388 RESID 59 (S): CA 62.500 62.500 61.242 1.258 RESID 59 (S): CB 63.113 63.113 62.933 0.180 RESID 59 (S): H 8.767 8.767 8.789 -0.022 RESID 60 (E): N 117.093 117.093 117.806 -0.713 RESID 60 (E): HA 4.232 4.232 4.385 -0.153 RESID 60 (E): C 177.467 177.467 176.699 0.768 RESID 60 (E): CA 58.716 58.716 57.541 1.175 RESID 60 (E): CB 29.611 29.611 30.081 -0.470 RESID 60 (E): H 9.190 9.190 8.547 0.643 RESID 61 (T): N 107.270 107.270 108.657 -1.387 RESID 61 (T): HA 4.820 4.820 4.607 0.213 RESID 61 (T): C 173.068 173.068 173.718 -0.650 RESID 61 (T): CA 59.191 59.191 60.070 -0.879 RESID 61 (T): CB 69.219 69.219 69.244 -0.025 RESID 61 (T): H 7.369 7.369 7.557 -0.188 RESID 62 (K): N 122.917 122.917 123.581 -0.664 RESID 62 (K): HA 3.686 3.686 4.201 -0.515 RESID 62 (K): C 178.225 178.225 177.030 1.195 RESID 62 (K): CA 58.121 58.121 57.327 0.794 RESID 62 (K): CB 33.290 33.290 32.112 1.178 RESID 62 (K): H 6.924 6.924 7.306 -0.382 RESID 63 (G): N 111.784 111.784 110.383 1.401 RESID 63 (G): C 171.831 171.831 172.390 -0.559 RESID 63 (G): CA 44.355 44.355 44.197 0.158 RESID 63 (G): H 7.966 7.966 8.583 -0.617 RESID 64 (L): N 120.854 120.854 120.964 -0.110 RESID 64 (L): HA 4.060 4.060 4.297 -0.237 RESID 64 (L): C 176.666 176.666 174.431 2.235 RESID 64 (L): CA 55.563 55.563 53.536 2.027 RESID 64 (L): CB 43.073 43.073 44.163 -1.090 RESID 64 (L): H 7.785 7.785 7.646 0.139 RESID 65 (V): N 135.184 135.184 126.538 8.646 RESID 65 (V): HA 4.636 4.636 4.383 0.253 RESID 65 (V): C 174.956 174.956 174.440 0.516 RESID 65 (V): CA 61.323 61.323 60.640 0.683 RESID 65 (V): CB 32.996 32.996 35.657 -2.661 RESID 65 (V): H 8.973 8.973 7.773 1.200 RESID 66 (T): N 121.955 121.955 121.749 0.206 RESID 66 (T): HA 4.774 4.774 4.587 0.187 RESID 66 (T): C 174.266 174.266 173.423 0.843 RESID 66 (T): CA 61.225 61.225 61.551 -0.326 RESID 66 (T): CB 71.190 71.190 70.418 0.772 RESID 66 (T): H 8.947 8.947 8.222 0.725 RESID 67 (G): N 114.304 114.304 113.625 0.679 RESID 67 (G): C 172.326 172.326 174.148 -1.822 RESID 67 (G): CA 46.232 46.232 43.842 2.390 RESID 67 (G): H 9.201 9.201 8.133 1.068 RESID 68 (I): N 126.492 126.492 125.198 1.294 RESID 68 (I): HA 4.123 4.123 3.952 0.171 RESID 68 (I): C 175.021 175.021 175.844 -0.823 RESID 68 (I): CA 61.608 61.608 63.404 -1.796 RESID 68 (I): CB 39.154 39.154 38.446 0.709 RESID 68 (I): H 8.927 8.927 8.806 0.121 RESID 69 (A): N 122.378 122.378 119.219 3.159 RESID 69 (A): HA 4.395 4.395 4.471 -0.076 RESID 69 (A): C 174.111 174.111 175.289 -1.178 RESID 69 (A): CA 51.859 51.859 52.545 -0.686 RESID 69 (A): CB 22.057 22.057 20.220 1.837 RESID 69 (A): H 8.413 8.413 7.486 0.927 RESID 70 (S): N 110.668 110.668 116.698 -6.030 RESID 70 (S): HA 4.013 4.013 4.513 -0.500 RESID 70 (S): C 174.180 174.180 173.768 0.412 RESID 70 (S): CA 58.620 58.620 57.396 1.224 RESID 70 (S): CB 64.114 64.114 64.701 -0.588 RESID 70 (S): H 8.109 8.109 7.722 0.387 RESID 71 (G): N 108.506 108.506 108.008 0.498 RESID 71 (G): C 170.868 170.868 173.687 -2.819 RESID 71 (G): CA 44.343 44.343 45.496 -1.153 RESID 71 (G): H 8.055 8.055 8.509 -0.454 RESID 72 (N): N 116.234 116.234 118.234 -2.000 RESID 72 (N): HA 4.892 4.892 5.423 -0.531 RESID 72 (N): C 171.109 171.109 173.031 -1.922 RESID 72 (N): CA 51.409 51.409 51.998 -0.589 RESID 72 (N): CB 39.972 39.972 40.986 -1.014 RESID 72 (N): H 8.238 8.238 8.239 -0.001 RESID 73 (P): C 173.522 173.522 175.998 -2.476 RESID 73 (P): CA 63.322 63.322 62.474 0.848 RESID 73 (P): CB 32.053 32.053 32.932 -0.879 RESID 74 (T): N 115.192 115.192 116.909 -1.717 RESID 74 (T): HA 4.399 4.399 4.851 -0.452 RESID 74 (T): C 173.467 173.467 173.756 -0.289 RESID 74 (T): CA 61.852 61.852 62.005 -0.153 RESID 74 (T): CB 70.609 70.609 70.901 -0.292 RESID 74 (T): H 8.775 8.775 8.269 0.506 RESID 75 (I): HA 4.883 4.883 4.874 0.009 RESID 75 (I): CA 61.787 61.787 58.672 3.115 RESID 75 (I): CB 36.867 36.867 37.656 -0.789 RESID 76 (I): N 126.694 126.694 128.553 -1.859 RESID 76 (I): HA 4.675 4.675 4.540 0.135 RESID 76 (I): C 173.870 173.870 174.657 -0.787 RESID 76 (I): CA 60.543 60.543 60.151 0.391 RESID 76 (I): CB 40.920 40.920 38.898 2.022 RESID 76 (I): H 8.982 8.982 8.660 0.322 RESID 77 (A): N 126.455 126.455 131.325 -4.870 RESID 77 (A): HA 4.499 4.499 4.933 -0.434 RESID 77 (A): C 175.857 175.857 176.428 -0.571 RESID 77 (A): CA 49.793 49.793 49.645 0.148 RESID 77 (A): CB 21.672 21.672 20.787 0.885 RESID 77 (A): H 8.431 8.431 8.942 -0.511 RESID 78 (T): N 116.767 116.767 122.179 -5.412 RESID 78 (T): HA 4.849 4.849 4.571 0.278 RESID 78 (T): C 173.211 173.211 172.578 0.633 RESID 78 (T): CA 61.343 61.343 61.981 -0.638 RESID 78 (T): CB 71.627 71.627 70.676 0.951 RESID 78 (T): H 8.135 8.135 8.233 -0.098 RESID 79 (Y): N 127.950 127.950 128.774 -0.824 RESID 79 (Y): HA 4.629 4.629 4.657 -0.028 RESID 79 (Y): C 174.921 174.921 174.837 0.084 RESID 79 (Y): CA 57.506 57.506 57.028 0.478 RESID 79 (Y): CB 40.572 40.572 39.727 0.845 RESID 79 (Y): H 9.136 9.136 8.712 0.424 RESID 80 (G): N 118.393 118.393 116.482 1.911 RESID 80 (G): C 174.902 174.902 174.665 0.237 RESID 80 (G): CA 46.869 46.869 46.224 0.645 RESID 80 (G): H 8.786 8.786 8.319 0.467 RESID 81 (S): N 113.872 113.872 118.919 -5.047 RESID 81 (S): HA 4.348 4.348 4.509 -0.161 RESID 81 (S): C 173.279 173.279 174.121 -0.842 RESID 81 (S): CA 58.658 58.658 58.312 0.346 RESID 81 (S): CB 63.490 63.490 63.790 -0.300 RESID 81 (S): H 7.878 7.878 8.382 -0.504 RESID 82 (V): N 124.320 124.320 124.247 0.073 RESID 82 (V): HA 4.249 4.249 4.288 -0.039 RESID 82 (V): C 173.455 173.455 174.119 -0.664 RESID 82 (V): CA 61.652 61.652 61.776 -0.124 RESID 82 (V): CB 33.466 33.466 34.543 -1.077 RESID 82 (V): H 7.845 7.845 7.630 0.215 RESID 83 (S): N 119.056 119.056 120.561 -1.505 RESID 83 (S): HA 5.507 5.507 5.290 0.217 RESID 83 (S): C 173.841 173.841 173.480 0.361 RESID 83 (S): CA 56.624 56.624 56.085 0.539 RESID 83 (S): CB 66.733 66.733 66.722 0.010 RESID 83 (S): H 8.549 8.549 8.387 0.162 RESID 84 (G): N 111.431 111.431 107.581 3.850 RESID 84 (G): C 171.253 171.253 172.295 -1.042 RESID 84 (G): CA 44.283 44.283 44.420 -0.137 RESID 84 (G): H 8.957 8.957 8.710 0.247 RESID 85 (N): N 114.909 114.909 120.128 -5.219 RESID 85 (N): HA 5.899 5.899 5.662 0.237 RESID 85 (N): C 174.553 174.553 174.708 -0.155 RESID 85 (N): CA 52.794 52.794 52.429 0.365 RESID 85 (N): CB 43.146 43.146 42.342 0.804 RESID 85 (N): H 8.752 8.752 8.498 0.254 RESID 86 (T): N 114.501 114.501 114.824 -0.323 RESID 86 (T): HA 4.677 4.677 4.711 -0.034 RESID 86 (T): C 170.890 170.890 173.293 -2.403 RESID 86 (T): CA 61.715 61.715 60.510 1.205 RESID 86 (T): CB 70.636 70.636 70.796 -0.160 RESID 86 (T): H 8.922 8.922 8.255 0.667 RESID 87 (I): N 125.857 125.857 122.287 3.570 RESID 87 (I): HA 4.542 4.542 4.114 0.428 RESID 87 (I): C 175.495 175.495 175.521 -0.026 RESID 87 (I): CA 61.243 61.243 60.778 0.465 RESID 87 (I): CB 39.423 39.423 38.593 0.830 RESID 87 (I): H 8.020 8.020 8.191 -0.171 RESID 88 (L): N 129.304 129.304 130.040 -0.736 RESID 88 (L): HA 4.683 4.683 4.667 0.016 RESID 88 (L): C 174.979 174.979 175.808 -0.829 RESID 88 (L): CA 53.738 53.738 53.544 0.194 RESID 88 (L): CB 45.636 45.636 43.170 2.466 RESID 88 (L): H 8.797 8.797 8.318 0.479 RESID 89 (T): N 117.751 117.751 119.844 -2.093 RESID 89 (T): HA 4.749 4.749 4.862 -0.113 RESID 89 (T): C 173.269 173.269 173.796 -0.527 RESID 89 (T): CA 62.794 62.794 61.557 1.236 RESID 89 (T): CB 70.202 70.202 70.698 -0.496 RESID 89 (T): H 7.882 7.882 9.142 -1.260 RESID 90 (V): N 127.485 127.485 127.351 0.134 RESID 90 (V): HA 4.837 4.837 4.100 0.737 RESID 90 (V): C 176.460 176.460 174.794 1.666 RESID 90 (V): CA 60.411 60.411 62.807 -2.396 RESID 90 (V): CB 31.659 31.659 31.198 0.461 RESID 90 (V): H 9.139 9.139 8.302 0.837 RESID 91 (N): N 126.674 126.674 125.041 1.633 RESID 91 (N): HA 4.839 4.839 4.883 -0.044 RESID 91 (N): C 174.311 174.311 173.880 0.431 RESID 91 (N): CA 52.779 52.779 51.297 1.482 RESID 91 (N): CB 40.777 40.777 41.462 -0.685 RESID 91 (N): H 8.992 8.992 8.074 0.918 RESID 92 (K): N 122.622 122.622 121.393 1.229 RESID 92 (K): HA 4.418 4.418 4.487 -0.069 RESID 92 (K): C 176.757 176.757 177.302 -0.545 RESID 92 (K): CA 56.470 56.470 56.832 -0.362 RESID 92 (K): CB 33.302 33.302 32.790 0.512 RESID 92 (K): H 8.556 8.556 8.459 0.097 RESID 93 (T): N 119.358 119.358 115.726 3.632 RESID 93 (T): HA 4.315 4.315 4.115 0.200 RESID 93 (T): C 174.018 174.018 174.677 -0.659 RESID 93 (T): CA 62.060 62.060 65.462 -3.402 RESID 93 (T): CB 69.715 69.715 69.359 0.356 RESID 93 (T): H 8.439 8.439 8.553 -0.114 RESID 94 (D): N 124.142 124.142 119.621 4.521 RESID 94 (D): HA 4.665 4.665 4.814 -0.149 RESID 94 (D): C 175.464 175.464 175.297 0.167 RESID 94 (D): CA 54.515 54.515 54.003 0.512 RESID 94 (D): CB 41.117 41.117 42.000 -0.883 RESID 94 (D): H 8.583 8.583 8.282 0.301 N HA C CA CB H RESID 4 (T): -0.640 0.014 0.996 -0.719 -0.503 0.216 RESID 5 (L): 2.757 -0.729 -0.986 0.885 0.168 0.147 RESID 6 (S): 0.997 0.194 -0.356 -0.213 0.257 0.391 RESID 7 (S): -0.253 -0.201 -0.550 0.158 -0.544 0.145 RESID 8 (I): -1.499 0.212 -0.702 0.469 2.274 0.345 RESID 9 (S): -2.945 0.051 0.402 -0.541 -1.151 -0.252 RESID 10 (I): 3.216 0.978 -0.937 0.090 1.529 0.376 RESID 11 (S): -1.237 -0.249 -2.480 -1.101 2.566 0.225 RESID 12 (P): ----- 0.430 -1.071 -2.189 2.932 ----- RESID 13 (I): -1.862 0.284 -1.000 1.437 1.204 -0.131 RESID 14 (N): 0.089 0.253 -0.400 -1.729 -1.159 -0.132 RESID 15 (T): 2.485 0.192 0.581 -0.649 0.395 0.874 RESID 16 (N): -5.074 0.582 0.629 -0.665 0.231 0.088 RESID 17 (I): -5.252 0.379 0.117 -0.619 0.048 0.932 RESID 18 (N): 0.000 0.482 1.378 -0.862 -2.569 -0.148 RESID 19 (T): ----- ----- 0.351 -0.889 -0.354 ----- RESID 20 (T): -0.309 0.464 -0.091 0.358 1.705 -0.500 RESID 21 (V): 3.276 -0.051 0.923 1.620 ----- 0.428 RESID 22 (S): ----- 0.723 -0.601 0.860 0.715 ----- RESID 23 (K): -2.924 0.066 -0.389 0.132 1.807 1.420 RESID 24 (Q): 4.823 -0.682 -1.017 2.162 -1.591 0.475 RESID 25 (F): 9.464 0.401 0.846 1.928 0.299 1.325 RESID 26 (F): -3.894 0.320 0.526 0.366 -0.013 1.511 RESID 27 (A): -0.601 0.147 -0.429 -0.737 0.301 -0.813 RESID 28 (V): -1.507 0.059 2.223 0.225 -0.234 0.354 RESID 29 (G): 4.446 ----- -0.640 1.404 ----- 1.524 RESID 30 (T): 0.525 -0.192 0.115 1.293 -0.989 0.195 RESID 31 (Y): 0.632 0.104 1.094 0.352 1.433 0.064 RESID 32 (S): -0.382 -0.128 -0.915 0.599 -0.213 1.082 RESID 33 (D): -0.818 0.038 0.155 -1.532 0.399 -0.274 RESID 34 (G): 0.640 ----- 0.470 -0.229 ----- -0.103 RESID 35 (T): -1.895 -0.103 -0.417 0.688 0.882 0.184 RESID 36 (K): -3.835 0.502 1.516 -0.628 0.779 -0.081 RESID 37 (A): -2.763 0.116 0.915 -0.491 1.781 0.421 RESID 38 (D): 0.797 -0.066 -0.334 0.905 -0.143 0.488 RESID 39 (L): 1.507 0.157 -0.439 -0.626 2.238 0.581 RESID 40 (T): 4.819 0.122 -1.671 1.699 0.265 -0.552 RESID 41 (S): -4.419 -0.198 -0.168 -0.116 1.039 0.231 RESID 42 (S): -0.765 -0.017 0.154 0.552 -0.054 -0.144 RESID 43 (V): -5.258 -0.413 -0.616 0.335 -0.133 -0.801 RESID 44 (T): -4.628 -0.187 1.075 0.117 -0.104 0.759 RESID 45 (W): 5.635 0.569 0.563 0.070 0.855 0.812 RESID 46 (S): -0.902 -0.223 -1.084 0.650 0.483 1.742 RESID 47 (S): -3.642 0.054 0.687 -2.367 0.867 0.113 RESID 48 (S): 3.301 -0.068 -0.869 -0.239 -0.779 1.348 RESID 49 (N): -3.628 0.000 1.054 -0.007 0.759 0.255 RESID 50 (Q): ----- 0.056 -1.865 -0.504 -0.288 ----- RESID 51 (S): -1.110 -0.007 -1.608 -0.073 -0.415 -0.372 RESID 52 (Q): -1.141 0.072 2.656 0.448 -0.029 -1.046 RESID 53 (A): 0.308 0.462 -0.617 0.421 0.075 1.151 RESID 54 (K): 1.286 0.066 -0.678 -1.373 -0.699 0.381 RESID 55 (V): -4.681 0.511 -1.875 -3.033 2.294 0.225 RESID 56 (S): -4.533 -0.332 1.527 -0.090 -0.814 -0.412 RESID 57 (N): -1.621 0.408 -0.206 1.497 1.829 0.754 RESID 58 (A): 0.502 -0.233 -0.070 1.057 -1.338 -0.287 RESID 59 (S): 1.777 0.648 0.388 1.258 0.180 -0.022 RESID 60 (E): -0.713 -0.153 0.768 1.175 -0.470 0.643 RESID 61 (T): -1.387 0.213 -0.650 -0.879 -0.025 -0.188 RESID 62 (K): -0.664 -0.515 1.195 0.794 1.178 -0.382 RESID 63 (G): 1.401 ----- -0.559 0.158 ----- -0.617 RESID 64 (L): -0.110 -0.237 2.235 2.027 -1.090 0.139 RESID 65 (V): 8.646 0.253 0.516 0.683 -2.661 1.200 RESID 66 (T): 0.206 0.187 0.843 -0.326 0.772 0.725 RESID 67 (G): 0.679 ----- -1.822 2.390 ----- 1.068 RESID 68 (I): 1.294 0.171 -0.823 -1.796 0.709 0.121 RESID 69 (A): 3.159 -0.076 -1.178 -0.686 1.837 0.927 RESID 70 (S): -6.030 -0.500 0.412 1.224 -0.588 0.387 RESID 71 (G): 0.498 ----- -2.819 -1.153 ----- -0.454 RESID 72 (N): -2.000 -0.531 -1.922 -0.589 -1.014 -0.001 RESID 73 (P): ----- ----- -2.476 0.848 -0.879 ----- RESID 74 (T): -1.717 -0.452 -0.289 -0.153 -0.292 0.506 RESID 75 (I): ----- 0.009 ----- 3.115 -0.789 ----- RESID 76 (I): -1.859 0.135 -0.787 0.391 2.022 0.322 RESID 77 (A): -4.870 -0.434 -0.571 0.148 0.885 -0.511 RESID 78 (T): -5.412 0.278 0.633 -0.638 0.951 -0.098 RESID 79 (Y): -0.824 -0.028 0.084 0.478 0.845 0.424 RESID 80 (G): 1.911 ----- 0.237 0.645 ----- 0.467 RESID 81 (S): -5.047 -0.161 -0.842 0.346 -0.300 -0.504 RESID 82 (V): 0.073 -0.039 -0.664 -0.124 -1.077 0.215 RESID 83 (S): -1.505 0.217 0.361 0.539 0.010 0.162 RESID 84 (G): 3.850 ----- -1.042 -0.137 ----- 0.247 RESID 85 (N): -5.219 0.237 -0.155 0.365 0.804 0.254 RESID 86 (T): -0.323 -0.034 -2.403 1.205 -0.160 0.667 RESID 87 (I): 3.570 0.428 -0.026 0.465 0.830 -0.171 RESID 88 (L): -0.736 0.016 -0.829 0.194 2.466 0.479 RESID 89 (T): -2.093 -0.113 -0.527 1.236 -0.496 -1.260 RESID 90 (V): 0.134 0.737 1.666 -2.396 0.461 0.837 RESID 91 (N): 1.633 -0.044 0.431 1.482 -0.685 0.918 RESID 92 (K): 1.229 -0.069 -0.545 -0.362 0.512 0.097 RESID 93 (T): 3.632 0.200 -0.659 -3.402 0.356 -0.114 RESID 94 (D): 4.521 -0.149 0.167 0.512 -0.883 0.301 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 86 Average Difference: 0.291 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 97 Average Difference: -0.016 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 91 Average Difference: 0.173 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 92 Average Difference: -0.111 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 84 Average Difference: -0.257 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 86 Average Difference: -0.261 +/- 0.593 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 125.385 -1.575 RESID 3 (A): HA 4.209 4.209 4.298 -0.089 RESID 3 (A): C 177.476 177.476 177.084 0.392 RESID 3 (A): CA 52.450 52.450 52.038 0.412 RESID 3 (A): CB 19.517 19.517 19.601 -0.084 RESID 3 (A): H 8.387 8.387 8.110 0.277 RESID 4 (T): N 113.060 113.060 112.910 0.150 RESID 4 (T): HA 4.621 4.621 4.672 -0.051 RESID 4 (T): C 174.426 174.426 172.850 1.576 RESID 4 (T): CA 60.020 60.020 60.636 -0.616 RESID 4 (T): CB 71.041 71.041 70.508 0.533 RESID 4 (T): H 8.593 8.593 8.522 0.071 RESID 5 (L): N 125.889 125.889 125.268 0.621 RESID 5 (L): HA 3.436 3.436 4.190 -0.754 RESID 5 (L): C 175.432 175.432 176.311 -0.879 RESID 5 (L): CA 56.191 56.191 54.722 1.469 RESID 5 (L): CB 41.259 41.259 42.172 -0.913 RESID 5 (L): H 8.888 8.888 8.585 0.303 RESID 6 (S): N 123.564 123.564 123.651 -0.087 RESID 6 (S): HA 4.574 4.574 4.417 0.157 RESID 6 (S): C 174.217 174.217 174.116 0.101 RESID 6 (S): CA 59.688 59.688 60.348 -0.660 RESID 6 (S): CB 64.300 64.300 64.031 0.269 RESID 6 (S): H 9.155 9.155 8.786 0.369 RESID 7 (S): N 112.212 112.212 111.878 0.334 RESID 7 (S): HA 4.499 4.499 4.742 -0.243 RESID 7 (S): C 171.592 171.592 172.127 -0.535 RESID 7 (S): CA 57.676 57.676 57.594 0.082 RESID 7 (S): CB 64.795 64.795 64.863 -0.068 RESID 7 (S): H 7.913 7.913 7.605 0.308 RESID 8 (I): N 120.132 120.132 116.939 3.193 RESID 8 (I): HA 4.661 4.661 4.775 -0.114 RESID 8 (I): C 174.094 174.094 174.715 -0.621 RESID 8 (I): CA 60.317 60.317 59.712 0.605 RESID 8 (I): CB 42.926 42.926 41.256 1.670 RESID 8 (I): H 8.628 8.628 8.104 0.524 RESID 9 (S): N 120.939 120.939 119.387 1.552 RESID 9 (S): HA 4.907 4.907 4.850 0.057 RESID 9 (S): C 173.176 173.176 173.234 -0.058 RESID 9 (S): CA 56.291 56.291 56.411 -0.120 RESID 9 (S): CB 65.325 65.325 65.683 -0.358 RESID 9 (S): H 8.761 8.761 9.046 -0.285 RESID 10 (I): N 126.047 126.047 124.378 1.669 RESID 10 (I): HA 5.477 5.477 4.581 0.896 RESID 10 (I): C 175.259 175.259 176.190 -0.931 RESID 10 (I): CA 59.092 59.092 59.270 -0.178 RESID 10 (I): CB 39.842 39.842 37.919 1.923 RESID 10 (I): H 8.852 8.852 8.542 0.310 RESID 11 (S): N 122.938 122.938 123.234 -0.296 RESID 11 (S): HA 4.704 4.704 4.866 -0.162 RESID 11 (S): C 170.288 170.288 173.063 -2.775 RESID 11 (S): CA 55.401 55.401 56.658 -1.257 RESID 11 (S): CB 65.248 65.248 64.137 1.111 RESID 11 (S): H 9.108 9.108 8.777 0.331 RESID 12 (P): HA 4.697 4.697 4.324 0.373 RESID 12 (P): C 175.467 175.467 175.895 -0.428 RESID 12 (P): CA 61.456 61.456 63.672 -2.216 RESID 12 (P): CB 34.906 34.906 32.246 2.660 RESID 13 (I): N 118.003 118.003 119.582 -1.579 RESID 13 (I): HA 4.351 4.351 4.214 0.137 RESID 13 (I): C 176.535 176.535 175.782 0.753 RESID 13 (I): CA 61.092 61.092 60.746 0.346 RESID 13 (I): CB 39.233 39.233 39.701 -0.468 RESID 13 (I): H 8.233 8.233 8.379 -0.146 RESID 14 (N): N 122.727 122.727 122.841 -0.114 RESID 14 (N): HA 4.776 4.776 4.444 0.332 RESID 14 (N): C 175.286 175.286 175.328 -0.042 RESID 14 (N): CA 53.586 53.586 55.038 -1.452 RESID 14 (N): CB 37.496 37.496 38.064 -0.568 RESID 14 (N): H 8.501 8.501 8.792 -0.291 RESID 15 (T): N 114.899 114.899 117.526 -2.627 RESID 15 (T): HA 4.587 4.587 4.442 0.145 RESID 15 (T): C 173.339 173.339 172.800 0.539 RESID 15 (T): CA 61.059 61.059 61.686 -0.627 RESID 15 (T): CB 69.683 69.683 69.153 0.530 RESID 15 (T): H 8.878 8.878 8.445 0.433 RESID 16 (N): N 119.994 119.994 123.993 -3.999 RESID 16 (N): HA 5.814 5.814 5.533 0.281 RESID 16 (N): C 173.995 173.995 173.134 0.861 RESID 16 (N): CA 52.386 52.386 52.511 -0.125 RESID 16 (N): CB 41.379 41.379 41.175 0.204 RESID 16 (N): H 8.293 8.293 8.324 -0.031 RESID 17 (I): N 118.356 118.356 120.301 -1.945 RESID 17 (I): HA 4.723 4.723 4.226 0.497 RESID 17 (I): C 173.556 173.556 174.601 -1.045 RESID 17 (I): CA 59.491 59.491 60.406 -0.915 RESID 17 (I): CB 42.437 42.437 41.436 1.001 RESID 17 (I): H 8.962 8.962 8.245 0.717 RESID 18 (N): N 122.798 122.798 124.038 -1.240 RESID 18 (N): HA 5.539 5.539 4.904 0.635 RESID 18 (N): C 176.607 176.607 175.300 1.307 RESID 18 (N): CA 51.292 51.292 52.445 -1.153 RESID 18 (N): CB 39.343 39.343 40.049 -0.706 RESID 18 (N): H 8.404 8.404 8.467 -0.063 RESID 19 (T): C 175.737 175.737 174.987 0.750 RESID 19 (T): CA 62.695 62.695 63.792 -1.097 RESID 19 (T): CB 68.758 68.758 68.914 -0.156 RESID 20 (T): N 113.750 113.750 113.437 0.313 RESID 20 (T): HA 4.281 4.281 3.823 0.458 RESID 20 (T): C 173.630 173.630 173.663 -0.033 RESID 20 (T): CA 64.559 64.559 63.379 1.181 RESID 20 (T): CB 69.925 69.925 67.863 2.062 RESID 20 (T): H 8.400 8.400 8.550 -0.150 RESID 21 (V): N 124.237 124.237 121.272 2.965 RESID 21 (V): HA 4.248 4.248 4.293 -0.045 RESID 21 (V): C 175.464 175.464 175.080 0.384 RESID 21 (V): CA 62.273 62.273 60.815 1.458 RESID 21 (V): H 7.953 7.953 7.515 0.438 RESID 22 (S): HA 5.542 5.542 4.795 0.747 RESID 22 (S): C 173.145 173.145 173.672 -0.527 RESID 22 (S): CA 58.153 58.153 57.447 0.706 RESID 22 (S): CB 64.768 64.768 64.641 0.127 RESID 23 (K): N 124.177 124.177 123.315 0.862 RESID 23 (K): HA 4.510 4.510 4.449 0.061 RESID 23 (K): C 173.847 173.847 174.105 -0.258 RESID 23 (K): CA 54.951 54.951 55.729 -0.778 RESID 23 (K): CB 36.916 36.916 35.708 1.208 RESID 23 (K): H 9.372 9.372 8.010 1.362 RESID 24 (Q): N 128.777 128.777 125.415 3.362 RESID 24 (Q): HA 3.684 3.684 4.319 -0.635 RESID 24 (Q): C 173.229 173.229 174.042 -0.813 RESID 24 (Q): CA 56.128 56.128 54.154 1.974 RESID 24 (Q): CB 29.518 29.518 31.088 -1.570 RESID 24 (Q): H 8.742 8.742 8.277 0.465 RESID 25 (F): N 128.481 128.481 118.941 9.540 RESID 25 (F): HA 5.005 5.005 4.533 0.472 RESID 25 (F): C 174.268 174.268 173.250 1.018 RESID 25 (F): CA 56.358 56.358 54.599 1.759 RESID 25 (F): CB 40.833 40.833 40.209 0.624 RESID 25 (F): H 7.728 7.728 6.390 1.338 RESID 26 (F): N 114.641 114.641 118.282 -3.641 RESID 26 (F): HA 5.527 5.527 4.979 0.548 RESID 26 (F): C 175.679 175.679 175.118 0.561 RESID 26 (F): CA 56.151 56.151 55.977 0.174 RESID 26 (F): CB 42.737 42.737 42.501 0.236 RESID 26 (F): H 9.354 9.354 7.937 1.417 RESID 27 (A): N 123.352 123.352 123.447 -0.095 RESID 27 (A): HA 5.205 5.205 5.183 0.022 RESID 27 (A): C 174.966 174.966 175.612 -0.646 RESID 27 (A): CA 49.946 49.946 50.686 -0.740 RESID 27 (A): CB 21.890 21.890 21.685 0.205 RESID 27 (A): H 8.935 8.935 9.509 -0.574 RESID 28 (V): N 122.875 122.875 124.437 -1.562 RESID 28 (V): HA 4.667 4.667 4.553 0.114 RESID 28 (V): C 177.371 177.371 174.854 2.517 RESID 28 (V): CA 61.214 61.214 60.758 0.456 RESID 28 (V): CB 34.295 34.295 35.181 -0.886 RESID 28 (V): H 8.933 8.933 8.908 0.025 RESID 29 (G): N 118.628 118.628 113.550 5.078 RESID 29 (G): C 171.637 171.637 172.355 -0.718 RESID 29 (G): CA 45.056 45.056 43.613 1.443 RESID 29 (G): H 9.852 9.852 8.536 1.316 RESID 30 (T): N 119.749 119.749 118.828 0.921 RESID 30 (T): HA 5.033 5.033 5.238 -0.205 RESID 30 (T): C 173.854 173.854 173.589 0.265 RESID 30 (T): CA 62.384 62.384 61.733 0.651 RESID 30 (T): CB 69.631 69.631 71.164 -1.533 RESID 30 (T): H 8.632 8.632 8.181 0.451 RESID 31 (Y): N 126.778 126.778 126.539 0.239 RESID 31 (Y): HA 5.019 5.019 4.980 0.039 RESID 31 (Y): C 179.438 179.438 178.195 1.243 RESID 31 (Y): CA 58.012 58.012 57.800 0.213 RESID 31 (Y): CB 40.870 40.870 39.676 1.194 RESID 31 (Y): H 9.411 9.411 9.280 0.131 RESID 32 (S): N 118.249 118.249 118.263 -0.014 RESID 32 (S): HA 4.112 4.112 4.240 -0.128 RESID 32 (S): C 174.175 174.175 175.275 -1.100 RESID 32 (S): CA 61.407 61.407 60.610 0.797 RESID 32 (S): CB 62.779 62.779 62.975 -0.196 RESID 32 (S): H 9.767 9.767 8.727 1.040 RESID 33 (D): N 119.614 119.614 120.368 -0.754 RESID 33 (D): HA 4.734 4.734 4.690 0.044 RESID 33 (D): C 177.097 177.097 177.258 -0.161 RESID 33 (D): CA 52.676 52.676 54.334 -1.658 RESID 33 (D): CB 40.521 40.521 40.181 0.341 RESID 33 (D): H 7.702 7.702 8.059 -0.357 RESID 34 (G): N 108.749 108.749 107.059 1.690 RESID 34 (G): C 174.828 174.828 174.562 0.266 RESID 34 (G): CA 45.293 45.293 45.570 -0.277 RESID 34 (G): H 8.420 8.420 8.417 0.003 RESID 35 (T): N 113.544 113.544 116.763 -3.219 RESID 35 (T): HA 4.297 4.297 4.452 -0.155 RESID 35 (T): C 173.074 173.074 173.487 -0.413 RESID 35 (T): CA 62.762 62.762 62.275 0.487 RESID 35 (T): CB 71.079 71.079 70.153 0.927 RESID 35 (T): H 7.863 7.863 7.778 0.085 RESID 36 (K): N 118.248 118.248 122.601 -4.353 RESID 36 (K): HA 5.927 5.927 5.419 0.508 RESID 36 (K): C 176.847 176.847 175.319 1.528 RESID 36 (K): CA 54.531 54.531 55.111 -0.580 RESID 36 (K): CB 36.923 36.923 36.192 0.731 RESID 36 (K): H 8.374 8.374 8.468 -0.094 RESID 37 (A): N 121.621 121.621 124.431 -2.810 RESID 37 (A): HA 4.668 4.668 4.600 0.068 RESID 37 (A): C 175.556 175.556 174.777 0.779 RESID 37 (A): CA 51.377 51.377 51.621 -0.244 RESID 37 (A): CB 23.537 23.537 21.878 1.659 RESID 37 (A): H 8.892 8.892 8.517 0.375 RESID 38 (D): N 121.602 121.602 121.259 0.343 RESID 38 (D): HA 4.860 4.860 4.881 -0.021 RESID 38 (D): C 176.487 176.487 176.300 0.187 RESID 38 (D): CA 55.234 55.234 53.918 1.316 RESID 38 (D): CB 40.775 40.775 40.698 0.077 RESID 38 (D): H 8.983 8.983 8.497 0.486 RESID 39 (L): N 128.342 128.342 123.286 5.056 RESID 39 (L): HA 4.861 4.861 4.676 0.185 RESID 39 (L): C 177.565 177.565 177.377 0.188 RESID 39 (L): CA 53.590 53.590 54.065 -0.475 RESID 39 (L): CB 43.933 43.933 41.683 2.250 RESID 39 (L): H 9.218 9.218 8.758 0.460 RESID 40 (T): N 122.567 122.567 116.750 5.817 RESID 40 (T): HA 4.526 4.526 4.462 0.064 RESID 40 (T): C 174.562 174.562 176.304 -1.742 RESID 40 (T): CA 69.870 69.870 67.160 2.710 RESID 40 (T): CB 69.268 69.268 68.656 0.612 RESID 40 (T): H 8.983 8.983 8.413 0.570 RESID 41 (S): N 109.895 109.895 112.564 -2.669 RESID 41 (S): HA 4.465 4.465 4.536 -0.071 RESID 41 (S): C 174.686 174.686 174.928 -0.242 RESID 41 (S): CA 59.960 59.960 59.589 0.371 RESID 41 (S): CB 63.643 63.643 63.394 0.249 RESID 41 (S): H 8.749 8.749 8.634 0.115 RESID 42 (S): N 117.037 117.037 116.738 0.299 RESID 42 (S): HA 4.706 4.706 4.727 -0.021 RESID 42 (S): C 175.240 175.240 175.475 -0.235 RESID 42 (S): CA 59.742 59.742 59.226 0.516 RESID 42 (S): CB 64.724 64.724 64.540 0.184 RESID 42 (S): H 8.056 8.056 7.844 0.212 RESID 43 (V): N 113.914 113.914 119.755 -5.841 RESID 43 (V): HA 4.312 4.312 4.932 -0.620 RESID 43 (V): C 174.501 174.501 175.425 -0.924 RESID 43 (V): CA 61.072 61.072 59.923 1.149 RESID 43 (V): CB 32.398 32.398 32.594 -0.196 RESID 43 (V): H 7.498 7.498 8.136 -0.638 RESID 44 (T): N 116.194 116.194 120.612 -4.418 RESID 44 (T): HA 4.515 4.515 4.775 -0.260 RESID 44 (T): C 175.110 175.110 174.041 1.069 RESID 44 (T): CA 62.468 62.468 61.822 0.646 RESID 44 (T): CB 69.914 69.914 70.137 -0.223 RESID 44 (T): H 9.020 9.020 8.371 0.649 RESID 45 (W): N 133.716 133.716 128.468 5.248 RESID 45 (W): HA 5.384 5.384 4.826 0.558 RESID 45 (W): C 176.565 176.565 176.266 0.299 RESID 45 (W): CA 56.734 56.734 56.455 0.279 RESID 45 (W): CB 31.495 31.495 30.798 0.697 RESID 45 (W): H 9.667 9.667 8.790 0.877 RESID 46 (S): N 117.142 117.142 117.763 -0.621 RESID 46 (S): HA 4.620 4.620 4.846 -0.226 RESID 46 (S): C 171.333 171.333 172.645 -1.312 RESID 46 (S): CA 58.013 58.013 57.460 0.553 RESID 46 (S): CB 65.605 65.605 66.742 -1.137 RESID 46 (S): H 10.001 10.001 8.360 1.641 RESID 47 (S): N 112.791 112.791 116.295 -3.504 RESID 47 (S): HA 5.530 5.530 5.379 0.151 RESID 47 (S): C 176.141 176.141 175.240 0.901 RESID 47 (S): CA 53.591 53.591 55.110 -1.519 RESID 47 (S): CB 66.167 66.167 65.900 0.267 RESID 47 (S): H 8.594 8.594 8.375 0.219 RESID 48 (S): N 122.562 122.562 119.679 2.883 RESID 48 (S): HA 4.289 4.289 4.285 0.004 RESID 48 (S): C 174.767 174.767 176.133 -1.366 RESID 48 (S): CA 60.419 60.419 60.536 -0.117 RESID 48 (S): CB 62.630 62.630 63.428 -0.798 RESID 48 (S): H 9.685 9.685 8.443 1.242 RESID 49 (N): N 118.253 118.253 122.367 -4.114 RESID 49 (N): HA 4.733 4.733 4.673 0.060 RESID 49 (N): C 175.845 175.845 174.974 0.871 RESID 49 (N): CA 53.566 53.566 52.995 0.571 RESID 49 (N): CB 38.084 38.084 37.452 0.632 RESID 49 (N): H 8.006 8.006 7.888 0.118 RESID 50 (Q): HA 4.544 4.544 4.316 0.228 RESID 50 (Q): C 175.944 175.944 177.188 -1.244 RESID 50 (Q): CA 57.462 57.462 58.289 -0.827 RESID 50 (Q): CB 28.913 28.913 28.747 0.166 RESID 51 (S): N 113.229 113.229 113.993 -0.764 RESID 51 (S): HA 4.302 4.302 4.312 -0.010 RESID 51 (S): C 173.524 173.524 175.341 -1.817 RESID 51 (S): CA 59.973 59.973 60.726 -0.753 RESID 51 (S): CB 62.832 62.832 63.379 -0.547 RESID 51 (S): H 8.205 8.205 8.546 -0.341 RESID 52 (Q): N 116.510 116.510 117.395 -0.885 RESID 52 (Q): HA 4.558 4.558 4.484 0.074 RESID 52 (Q): C 176.697 176.697 174.048 2.649 RESID 52 (Q): CA 56.116 56.116 55.779 0.337 RESID 52 (Q): CB 29.584 29.584 29.512 0.072 RESID 52 (Q): H 7.277 7.277 8.132 -0.855 RESID 53 (A): N 119.325 119.325 119.131 0.194 RESID 53 (A): HA 4.908 4.908 4.674 0.234 RESID 53 (A): C 174.225 174.225 175.005 -0.780 RESID 53 (A): CA 52.378 52.378 51.609 0.769 RESID 53 (A): CB 22.096 22.096 22.251 -0.155 RESID 53 (A): H 8.150 8.150 7.781 0.369 RESID 54 (K): N 120.764 120.764 120.464 0.300 RESID 54 (K): HA 4.909 4.909 4.839 0.070 RESID 54 (K): C 173.892 173.892 174.575 -0.683 RESID 54 (K): CA 53.762 53.762 55.128 -1.366 RESID 54 (K): CB 36.108 36.108 36.960 -0.852 RESID 54 (K): H 8.397 8.397 8.022 0.375 RESID 55 (V): N 118.409 118.409 124.054 -5.645 RESID 55 (V): HA 4.933 4.933 4.349 0.584 RESID 55 (V): C 172.770 172.770 174.833 -2.063 RESID 55 (V): CA 58.070 58.070 61.059 -2.989 RESID 55 (V): CB 34.874 34.874 32.620 2.254 RESID 55 (V): H 8.748 8.748 8.572 0.176 RESID 56 (S): N 119.976 119.976 124.645 -4.669 RESID 56 (S): HA 4.364 4.364 4.693 -0.329 RESID 56 (S): C 174.635 174.635 172.833 1.802 RESID 56 (S): CA 57.399 57.399 57.903 -0.504 RESID 56 (S): CB 63.633 63.633 63.645 -0.012 RESID 56 (S): H 7.851 7.851 8.549 -0.698 RESID 57 (N): N 124.627 124.627 123.809 0.818 RESID 57 (N): HA 5.257 5.257 4.940 0.317 RESID 57 (N): C 174.450 174.450 174.075 0.375 RESID 57 (N): CA 53.388 53.388 52.361 1.027 RESID 57 (N): CB 41.530 41.530 39.997 1.533 RESID 57 (N): H 9.190 9.190 8.320 0.870 RESID 58 (A): N 127.007 127.007 125.417 1.590 RESID 58 (A): HA 4.338 4.338 4.577 -0.239 RESID 58 (A): C 178.628 178.628 178.699 -0.071 RESID 58 (A): CA 52.228 52.228 51.289 0.939 RESID 58 (A): CB 18.910 18.910 19.916 -1.006 RESID 58 (A): H 8.121 8.121 8.669 -0.548 RESID 59 (S): N 116.407 116.407 114.286 2.121 RESID 59 (S): HA 4.888 4.888 4.189 0.699 RESID 59 (S): C 176.729 176.729 176.617 0.112 RESID 59 (S): CA 62.500 62.500 61.929 0.571 RESID 59 (S): CB 63.113 63.113 63.191 -0.078 RESID 59 (S): H 8.767 8.767 8.809 -0.042 RESID 60 (E): N 117.093 117.093 119.473 -2.380 RESID 60 (E): HA 4.232 4.232 4.304 -0.072 RESID 60 (E): C 177.467 177.467 177.319 0.148 RESID 60 (E): CA 58.716 58.716 58.228 0.488 RESID 60 (E): CB 29.611 29.611 29.870 -0.259 RESID 60 (E): H 9.190 9.190 8.806 0.384 RESID 61 (T): N 107.270 107.270 107.470 -0.200 RESID 61 (T): HA 4.820 4.820 4.483 0.337 RESID 61 (T): C 173.068 173.068 174.025 -0.957 RESID 61 (T): CA 59.191 59.191 60.200 -1.009 RESID 61 (T): CB 69.219 69.219 68.969 0.250 RESID 61 (T): H 7.369 7.369 7.352 0.017 RESID 62 (K): N 122.917 122.917 122.869 0.048 RESID 62 (K): HA 3.686 3.686 4.154 -0.468 RESID 62 (K): C 178.225 178.225 177.167 1.058 RESID 62 (K): CA 58.121 58.121 58.105 0.016 RESID 62 (K): CB 33.290 33.290 32.356 0.934 RESID 62 (K): H 6.924 6.924 7.283 -0.359 RESID 63 (G): N 111.784 111.784 109.295 2.489 RESID 63 (G): C 171.831 171.831 172.234 -0.403 RESID 63 (G): CA 44.355 44.355 44.450 -0.095 RESID 63 (G): H 7.966 7.966 8.576 -0.610 RESID 64 (L): N 120.854 120.854 120.217 0.637 RESID 64 (L): HA 4.060 4.060 4.288 -0.228 RESID 64 (L): C 176.666 176.666 174.074 2.592 RESID 64 (L): CA 55.563 55.563 53.421 2.142 RESID 64 (L): CB 43.073 43.073 44.070 -0.997 RESID 64 (L): H 7.785 7.785 7.508 0.277 RESID 65 (V): N 135.184 135.184 125.267 9.917 RESID 65 (V): HA 4.636 4.636 4.367 0.269 RESID 65 (V): C 174.956 174.956 174.480 0.476 RESID 65 (V): CA 61.323 61.323 60.958 0.365 RESID 65 (V): CB 32.996 32.996 35.469 -2.474 RESID 65 (V): H 8.973 8.973 7.738 1.235 RESID 66 (T): N 121.955 121.955 117.495 4.460 RESID 66 (T): HA 4.774 4.774 4.673 0.101 RESID 66 (T): C 174.266 174.266 173.913 0.353 RESID 66 (T): CA 61.225 61.225 59.997 1.228 RESID 66 (T): CB 71.190 71.190 70.344 0.846 RESID 66 (T): H 8.947 8.947 8.166 0.781 RESID 67 (G): N 114.304 114.304 113.213 1.091 RESID 67 (G): C 172.326 172.326 174.169 -1.843 RESID 67 (G): CA 46.232 46.232 43.865 2.367 RESID 67 (G): H 9.201 9.201 8.228 0.973 RESID 68 (I): N 126.492 126.492 125.319 1.173 RESID 68 (I): HA 4.123 4.123 3.905 0.218 RESID 68 (I): C 175.021 175.021 175.453 -0.432 RESID 68 (I): CA 61.608 61.608 63.743 -2.135 RESID 68 (I): CB 39.154 39.154 38.471 0.683 RESID 68 (I): H 8.927 8.927 7.890 1.037 RESID 69 (A): N 122.378 122.378 118.487 3.891 RESID 69 (A): HA 4.395 4.395 4.432 -0.037 RESID 69 (A): C 174.111 174.111 175.189 -1.078 RESID 69 (A): CA 51.859 51.859 52.596 -0.737 RESID 69 (A): CB 22.057 22.057 19.916 2.140 RESID 69 (A): H 8.413 8.413 7.503 0.910 RESID 70 (S): N 110.668 110.668 117.416 -6.748 RESID 70 (S): HA 4.013 4.013 4.712 -0.699 RESID 70 (S): C 174.180 174.180 173.788 0.392 RESID 70 (S): CA 58.620 58.620 57.539 1.081 RESID 70 (S): CB 64.114 64.114 65.067 -0.953 RESID 70 (S): H 8.109 8.109 7.840 0.269 RESID 71 (G): N 108.506 108.506 109.214 -0.708 RESID 71 (G): C 170.868 170.868 173.133 -2.265 RESID 71 (G): CA 44.343 44.343 45.807 -1.464 RESID 71 (G): H 8.055 8.055 8.917 -0.862 RESID 72 (N): N 116.234 116.234 119.104 -2.870 RESID 72 (N): HA 4.892 4.892 5.371 -0.479 RESID 72 (N): C 171.109 171.109 173.019 -1.910 RESID 72 (N): CA 51.409 51.409 51.206 0.203 RESID 72 (N): CB 39.972 39.972 40.860 -0.888 RESID 72 (N): H 8.238 8.238 8.286 -0.048 RESID 73 (P): C 173.522 173.522 175.692 -2.170 RESID 73 (P): CA 63.322 63.322 62.347 0.975 RESID 73 (P): CB 32.053 32.053 33.371 -1.318 RESID 74 (T): N 115.192 115.192 116.582 -1.390 RESID 74 (T): HA 4.399 4.399 4.644 -0.245 RESID 74 (T): C 173.467 173.467 173.584 -0.117 RESID 74 (T): CA 61.852 61.852 62.441 -0.589 RESID 74 (T): CB 70.609 70.609 71.195 -0.586 RESID 74 (T): H 8.775 8.775 7.939 0.836 RESID 75 (I): HA 4.883 4.883 4.887 -0.004 RESID 75 (I): CA 61.787 61.787 59.975 1.812 RESID 75 (I): CB 36.867 36.867 39.115 -2.248 RESID 76 (I): N 126.694 126.694 127.606 -0.912 RESID 76 (I): HA 4.675 4.675 4.445 0.230 RESID 76 (I): C 173.870 173.870 174.404 -0.534 RESID 76 (I): CA 60.543 60.543 59.848 0.695 RESID 76 (I): CB 40.920 40.920 40.604 0.316 RESID 76 (I): H 8.982 8.982 8.402 0.580 RESID 77 (A): N 126.455 126.455 130.286 -3.831 RESID 77 (A): HA 4.499 4.499 5.113 -0.614 RESID 77 (A): C 175.857 175.857 176.092 -0.235 RESID 77 (A): CA 49.793 49.793 49.582 0.211 RESID 77 (A): CB 21.672 21.672 21.146 0.526 RESID 77 (A): H 8.431 8.431 8.595 -0.164 RESID 78 (T): N 116.767 116.767 120.694 -3.927 RESID 78 (T): HA 4.849 4.849 4.569 0.280 RESID 78 (T): C 173.211 173.211 172.583 0.628 RESID 78 (T): CA 61.343 61.343 61.969 -0.627 RESID 78 (T): CB 71.627 71.627 70.953 0.674 RESID 78 (T): H 8.135 8.135 8.332 -0.197 RESID 79 (Y): N 127.950 127.950 128.650 -0.700 RESID 79 (Y): HA 4.629 4.629 4.747 -0.118 RESID 79 (Y): C 174.921 174.921 174.945 -0.024 RESID 79 (Y): CA 57.506 57.506 56.900 0.606 RESID 79 (Y): CB 40.572 40.572 40.457 0.115 RESID 79 (Y): H 9.136 9.136 8.979 0.157 RESID 80 (G): N 118.393 118.393 116.040 2.353 RESID 80 (G): C 174.902 174.902 174.285 0.617 RESID 80 (G): CA 46.869 46.869 46.279 0.590 RESID 80 (G): H 8.786 8.786 8.100 0.686 RESID 81 (S): N 113.872 113.872 119.292 -5.420 RESID 81 (S): HA 4.348 4.348 4.556 -0.208 RESID 81 (S): C 173.279 173.279 173.764 -0.485 RESID 81 (S): CA 58.658 58.658 59.143 -0.485 RESID 81 (S): CB 63.490 63.490 63.863 -0.373 RESID 81 (S): H 7.878 7.878 8.233 -0.355 RESID 82 (V): N 124.320 124.320 123.513 0.807 RESID 82 (V): HA 4.249 4.249 4.388 -0.139 RESID 82 (V): C 173.455 173.455 173.966 -0.511 RESID 82 (V): CA 61.652 61.652 61.889 -0.237 RESID 82 (V): CB 33.466 33.466 34.381 -0.915 RESID 82 (V): H 7.845 7.845 7.965 -0.120 RESID 83 (S): N 119.056 119.056 120.516 -1.460 RESID 83 (S): HA 5.507 5.507 5.009 0.498 RESID 83 (S): C 173.841 173.841 173.155 0.686 RESID 83 (S): CA 56.624 56.624 56.940 -0.316 RESID 83 (S): CB 66.733 66.733 66.671 0.062 RESID 83 (S): H 8.549 8.549 8.439 0.110 RESID 84 (G): N 111.431 111.431 109.027 2.404 RESID 84 (G): C 171.253 171.253 172.296 -1.043 RESID 84 (G): CA 44.283 44.283 44.463 -0.180 RESID 84 (G): H 8.957 8.957 8.421 0.536 RESID 85 (N): N 114.909 114.909 119.677 -4.768 RESID 85 (N): HA 5.899 5.899 5.329 0.570 RESID 85 (N): C 174.553 174.553 174.907 -0.354 RESID 85 (N): CA 52.794 52.794 52.087 0.707 RESID 85 (N): CB 43.146 43.146 41.913 1.233 RESID 85 (N): H 8.752 8.752 8.412 0.340 RESID 86 (T): N 114.501 114.501 114.384 0.117 RESID 86 (T): HA 4.677 4.677 4.631 0.046 RESID 86 (T): C 170.890 170.890 173.532 -2.642 RESID 86 (T): CA 61.715 61.715 60.966 0.749 RESID 86 (T): CB 70.636 70.636 70.635 0.001 RESID 86 (T): H 8.922 8.922 8.213 0.709 RESID 87 (I): N 125.857 125.857 121.508 4.349 RESID 87 (I): HA 4.542 4.542 4.242 0.300 RESID 87 (I): C 175.495 175.495 175.262 0.233 RESID 87 (I): CA 61.243 61.243 59.300 1.943 RESID 87 (I): CB 39.423 39.423 37.642 1.780 RESID 87 (I): H 8.020 8.020 8.326 -0.306 RESID 88 (L): N 129.304 129.304 129.203 0.101 RESID 88 (L): HA 4.683 4.683 4.874 -0.191 RESID 88 (L): C 174.979 174.979 175.485 -0.506 RESID 88 (L): CA 53.738 53.738 53.663 0.075 RESID 88 (L): CB 45.636 45.636 45.740 -0.104 RESID 88 (L): H 8.797 8.797 8.072 0.725 RESID 89 (T): N 117.751 117.751 120.132 -2.381 RESID 89 (T): HA 4.749 4.749 4.662 0.087 RESID 89 (T): C 173.269 173.269 173.257 0.012 RESID 89 (T): CA 62.794 62.794 61.619 1.175 RESID 89 (T): CB 70.202 70.202 71.181 -0.979 RESID 89 (T): H 7.882 7.882 9.032 -1.150 RESID 90 (V): N 127.485 127.485 126.811 0.674 RESID 90 (V): HA 4.837 4.837 4.000 0.837 RESID 90 (V): C 176.460 176.460 174.511 1.949 RESID 90 (V): CA 60.411 60.411 62.792 -2.381 RESID 90 (V): CB 31.659 31.659 30.980 0.679 RESID 90 (V): H 9.139 9.139 8.774 0.365 RESID 91 (N): N 126.674 126.674 126.782 -0.108 RESID 91 (N): HA 4.839 4.839 4.894 -0.055 RESID 91 (N): C 174.311 174.311 173.648 0.663 RESID 91 (N): CA 52.779 52.779 51.496 1.282 RESID 91 (N): CB 40.777 40.777 42.771 -1.994 RESID 91 (N): H 8.992 8.992 8.144 0.848 RESID 92 (K): N 122.622 122.622 121.212 1.410 RESID 92 (K): HA 4.418 4.418 4.390 0.028 RESID 92 (K): C 176.757 176.757 176.072 0.685 RESID 92 (K): CA 56.470 56.470 56.322 0.148 RESID 92 (K): CB 33.302 33.302 33.238 0.064 RESID 92 (K): H 8.556 8.556 8.498 0.058 RESID 93 (T): N 119.358 119.358 119.176 0.182 RESID 93 (T): HA 4.315 4.315 4.479 -0.164 RESID 93 (T): C 174.018 174.018 174.117 -0.099 RESID 93 (T): CA 62.060 62.060 61.580 0.480 RESID 93 (T): CB 69.715 69.715 70.364 -0.649 RESID 93 (T): H 8.439 8.439 8.471 -0.032 RESID 94 (D): N 124.142 124.142 124.440 -0.298 RESID 94 (D): HA 4.665 4.665 4.527 0.138 RESID 94 (D): C 175.464 175.464 177.106 -1.642 RESID 94 (D): CA 54.515 54.515 56.015 -1.500 RESID 94 (D): CB 41.117 41.117 40.736 0.382 RESID 94 (D): H 8.583 8.583 8.828 -0.245 N HA C CA CB H RESID 4 (T): 0.150 -0.051 1.576 -0.616 0.533 0.071 RESID 5 (L): 0.621 -0.754 -0.879 1.469 -0.913 0.303 RESID 6 (S): -0.087 0.157 0.101 -0.660 0.269 0.369 RESID 7 (S): 0.334 -0.243 -0.535 0.082 -0.068 0.308 RESID 8 (I): 3.193 -0.114 -0.621 0.605 1.670 0.524 RESID 9 (S): 1.552 0.057 -0.058 -0.120 -0.358 -0.285 RESID 10 (I): 1.669 0.896 -0.931 -0.178 1.923 0.310 RESID 11 (S): -0.296 -0.162 -2.775 -1.257 1.111 0.331 RESID 12 (P): ----- 0.373 -0.428 -2.216 2.660 ----- RESID 13 (I): -1.579 0.137 0.753 0.346 -0.468 -0.146 RESID 14 (N): -0.114 0.332 -0.042 -1.452 -0.568 -0.291 RESID 15 (T): -2.627 0.145 0.539 -0.627 0.530 0.433 RESID 16 (N): -3.999 0.281 0.861 -0.125 0.204 -0.031 RESID 17 (I): -1.945 0.497 -1.045 -0.915 1.001 0.717 RESID 18 (N): -1.240 0.635 1.307 -1.153 -0.706 -0.063 RESID 19 (T): ----- ----- 0.750 -1.097 -0.156 ----- RESID 20 (T): 0.313 0.458 -0.033 1.181 2.062 -0.150 RESID 21 (V): 2.965 -0.045 0.384 1.458 ----- 0.438 RESID 22 (S): ----- 0.747 -0.527 0.706 0.127 ----- RESID 23 (K): 0.862 0.061 -0.258 -0.778 1.208 1.362 RESID 24 (Q): 3.362 -0.635 -0.813 1.974 -1.570 0.465 RESID 25 (F): 9.540 0.472 1.018 1.759 0.624 1.338 RESID 26 (F): -3.641 0.548 0.561 0.174 0.236 1.417 RESID 27 (A): -0.095 0.022 -0.646 -0.740 0.205 -0.574 RESID 28 (V): -1.562 0.114 2.517 0.456 -0.886 0.025 RESID 29 (G): 5.078 ----- -0.718 1.443 ----- 1.316 RESID 30 (T): 0.921 -0.205 0.265 0.651 -1.533 0.451 RESID 31 (Y): 0.239 0.039 1.243 0.213 1.194 0.131 RESID 32 (S): -0.014 -0.128 -1.100 0.797 -0.196 1.040 RESID 33 (D): -0.754 0.044 -0.161 -1.658 0.341 -0.357 RESID 34 (G): 1.690 ----- 0.266 -0.277 ----- 0.003 RESID 35 (T): -3.219 -0.155 -0.413 0.487 0.927 0.085 RESID 36 (K): -4.353 0.508 1.528 -0.580 0.731 -0.094 RESID 37 (A): -2.810 0.068 0.779 -0.244 1.659 0.375 RESID 38 (D): 0.343 -0.021 0.187 1.316 0.077 0.486 RESID 39 (L): 5.056 0.185 0.188 -0.475 2.250 0.460 RESID 40 (T): 5.817 0.064 -1.742 2.710 0.612 0.570 RESID 41 (S): -2.669 -0.071 -0.242 0.371 0.249 0.115 RESID 42 (S): 0.299 -0.021 -0.235 0.516 0.184 0.212 RESID 43 (V): -5.841 -0.620 -0.924 1.149 -0.196 -0.638 RESID 44 (T): -4.418 -0.260 1.069 0.646 -0.223 0.649 RESID 45 (W): 5.248 0.558 0.299 0.279 0.697 0.877 RESID 46 (S): -0.621 -0.226 -1.312 0.553 -1.137 1.641 RESID 47 (S): -3.504 0.151 0.901 -1.519 0.267 0.219 RESID 48 (S): 2.883 0.004 -1.366 -0.117 -0.798 1.242 RESID 49 (N): -4.114 0.060 0.871 0.571 0.632 0.118 RESID 50 (Q): ----- 0.228 -1.244 -0.827 0.166 ----- RESID 51 (S): -0.764 -0.010 -1.817 -0.753 -0.547 -0.341 RESID 52 (Q): -0.885 0.074 2.649 0.337 0.072 -0.855 RESID 53 (A): 0.194 0.234 -0.780 0.769 -0.155 0.369 RESID 54 (K): 0.300 0.070 -0.683 -1.366 -0.852 0.375 RESID 55 (V): -5.645 0.584 -2.063 -2.989 2.254 0.176 RESID 56 (S): -4.669 -0.329 1.802 -0.504 -0.012 -0.698 RESID 57 (N): 0.818 0.317 0.375 1.027 1.533 0.870 RESID 58 (A): 1.590 -0.239 -0.071 0.939 -1.006 -0.548 RESID 59 (S): 2.121 0.699 0.112 0.571 -0.078 -0.042 RESID 60 (E): -2.380 -0.072 0.148 0.488 -0.259 0.384 RESID 61 (T): -0.200 0.337 -0.957 -1.009 0.250 0.017 RESID 62 (K): 0.048 -0.468 1.058 0.016 0.934 -0.359 RESID 63 (G): 2.489 ----- -0.403 -0.095 ----- -0.610 RESID 64 (L): 0.637 -0.228 2.592 2.142 -0.997 0.277 RESID 65 (V): 9.917 0.269 0.476 0.365 -2.474 1.235 RESID 66 (T): 4.460 0.101 0.353 1.228 0.846 0.781 RESID 67 (G): 1.091 ----- -1.843 2.367 ----- 0.973 RESID 68 (I): 1.173 0.218 -0.432 -2.135 0.683 1.037 RESID 69 (A): 3.891 -0.037 -1.078 -0.737 2.140 0.910 RESID 70 (S): -6.748 -0.699 0.392 1.081 -0.953 0.269 RESID 71 (G): -0.708 ----- -2.265 -1.464 ----- -0.862 RESID 72 (N): -2.870 -0.479 -1.910 0.203 -0.888 -0.048 RESID 73 (P): ----- ----- -2.170 0.975 -1.318 ----- RESID 74 (T): -1.390 -0.245 -0.117 -0.589 -0.586 0.836 RESID 75 (I): ----- -0.004 ----- 1.812 -2.248 ----- RESID 76 (I): -0.912 0.230 -0.534 0.695 0.316 0.580 RESID 77 (A): -3.831 -0.614 -0.235 0.211 0.526 -0.164 RESID 78 (T): -3.927 0.280 0.628 -0.627 0.674 -0.197 RESID 79 (Y): -0.700 -0.118 -0.024 0.606 0.115 0.157 RESID 80 (G): 2.353 ----- 0.617 0.590 ----- 0.686 RESID 81 (S): -5.420 -0.208 -0.485 -0.485 -0.373 -0.355 RESID 82 (V): 0.807 -0.139 -0.511 -0.237 -0.915 -0.120 RESID 83 (S): -1.460 0.498 0.686 -0.316 0.062 0.110 RESID 84 (G): 2.404 ----- -1.043 -0.180 ----- 0.536 RESID 85 (N): -4.768 0.570 -0.354 0.707 1.233 0.340 RESID 86 (T): 0.117 0.046 -2.642 0.749 0.001 0.709 RESID 87 (I): 4.349 0.300 0.233 1.943 1.780 -0.306 RESID 88 (L): 0.101 -0.191 -0.506 0.075 -0.104 0.725 RESID 89 (T): -2.381 0.087 0.012 1.175 -0.979 -1.150 RESID 90 (V): 0.674 0.837 1.949 -2.381 0.679 0.365 RESID 91 (N): -0.108 -0.055 0.663 1.282 -1.994 0.848 RESID 92 (K): 1.410 0.028 0.685 0.148 0.064 0.058 RESID 93 (T): 0.182 -0.164 -0.099 0.480 -0.649 -0.032 RESID 94 (D): -0.298 0.138 -1.642 -1.500 0.382 -0.245 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 86 Average Difference: 0.092 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 97 Average Difference: -0.020 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 91 Average Difference: 0.109 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 92 Average Difference: -0.112 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 84 Average Difference: -0.139 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 86 Average Difference: -0.264 +/- 0.563 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.810 123.810 119.664 4.146 RESID 3 (A): HA 4.209 4.209 4.030 0.179 RESID 3 (A): C 177.476 177.476 176.491 0.985 RESID 3 (A): CA 52.450 52.450 52.476 -0.026 RESID 3 (A): CB 19.517 19.517 18.651 0.866 RESID 3 (A): H 8.387 8.387 7.871 0.516 RESID 4 (T): N 113.060 113.060 113.322 -0.262 RESID 4 (T): HA 4.621 4.621 4.663 -0.042 RESID 4 (T): C 174.426 174.426 173.319 1.107 RESID 4 (T): CA 60.020 60.020 60.624 -0.604 RESID 4 (T): CB 71.041 71.041 70.353 0.688 RESID 4 (T): H 8.593 8.593 8.502 0.091 RESID 5 (L): N 125.889 125.889 124.953 0.936 RESID 5 (L): HA 3.436 3.436 4.036 -0.600 RESID 5 (L): C 175.432 175.432 175.913 -0.481 RESID 5 (L): CA 56.191 56.191 55.598 0.593 RESID 5 (L): CB 41.259 41.259 42.384 -1.125 RESID 5 (L): H 8.888 8.888 8.565 0.323 RESID 6 (S): N 123.564 123.564 123.063 0.501 RESID 6 (S): HA 4.574 4.574 4.384 0.190 RESID 6 (S): C 174.217 174.217 174.297 -0.080 RESID 6 (S): CA 59.688 59.688 60.140 -0.452 RESID 6 (S): CB 64.300 64.300 63.731 0.569 RESID 6 (S): H 9.155 9.155 9.083 0.072 RESID 7 (S): N 112.212 112.212 112.063 0.149 RESID 7 (S): HA 4.499 4.499 4.656 -0.157 RESID 7 (S): C 171.592 171.592 172.306 -0.714 RESID 7 (S): CA 57.676 57.676 57.389 0.286 RESID 7 (S): CB 64.795 64.795 65.024 -0.229 RESID 7 (S): H 7.913 7.913 7.737 0.176 RESID 8 (I): N 120.132 120.132 120.700 -0.568 RESID 8 (I): HA 4.661 4.661 4.335 0.326 RESID 8 (I): C 174.094 174.094 174.746 -0.652 RESID 8 (I): CA 60.317 60.317 60.080 0.237 RESID 8 (I): CB 42.926 42.926 40.314 2.612 RESID 8 (I): H 8.628 8.628 8.255 0.373 RESID 9 (S): N 120.939 120.939 123.536 -2.597 RESID 9 (S): HA 4.907 4.907 4.910 -0.003 RESID 9 (S): C 173.176 173.176 172.858 0.318 RESID 9 (S): CA 56.291 56.291 56.535 -0.244 RESID 9 (S): CB 65.325 65.325 65.752 -0.427 RESID 9 (S): H 8.761 8.761 8.795 -0.034 RESID 10 (I): N 126.047 126.047 125.013 1.034 RESID 10 (I): HA 5.477 5.477 4.531 0.946 RESID 10 (I): C 175.259 175.259 175.849 -0.590 RESID 10 (I): CA 59.092 59.092 60.548 -1.456 RESID 10 (I): CB 39.842 39.842 40.153 -0.311 RESID 10 (I): H 8.852 8.852 8.539 0.313 RESID 11 (S): N 122.938 122.938 124.400 -1.462 RESID 11 (S): HA 4.704 4.704 5.019 -0.315 RESID 11 (S): C 170.288 170.288 173.012 -2.724 RESID 11 (S): CA 55.401 55.401 56.316 -0.915 RESID 11 (S): CB 65.248 65.248 62.728 2.520 RESID 11 (S): H 9.108 9.108 9.059 0.049 RESID 12 (P): HA 4.697 4.697 4.275 0.422 RESID 12 (P): C 175.467 175.467 176.457 -0.990 RESID 12 (P): CA 61.456 61.456 63.746 -2.290 RESID 12 (P): CB 34.906 34.906 32.105 2.801 RESID 13 (I): N 118.003 118.003 119.731 -1.728 RESID 13 (I): HA 4.351 4.351 4.067 0.284 RESID 13 (I): C 176.535 176.535 177.791 -1.256 RESID 13 (I): CA 61.092 61.092 61.388 -0.296 RESID 13 (I): CB 39.233 39.233 39.157 0.076 RESID 13 (I): H 8.233 8.233 8.194 0.039 RESID 14 (N): N 122.727 122.727 123.151 -0.424 RESID 14 (N): HA 4.776 4.776 4.553 0.223 RESID 14 (N): C 175.286 175.286 175.729 -0.443 RESID 14 (N): CA 53.586 53.586 55.652 -2.066 RESID 14 (N): CB 37.496 37.496 38.443 -0.947 RESID 14 (N): H 8.501 8.501 8.783 -0.282 RESID 15 (T): N 114.899 114.899 113.337 1.562 RESID 15 (T): HA 4.587 4.587 4.459 0.128 RESID 15 (T): C 173.339 173.339 172.375 0.964 RESID 15 (T): CA 61.059 61.059 62.183 -1.124 RESID 15 (T): CB 69.683 69.683 69.440 0.243 RESID 15 (T): H 8.878 8.878 8.054 0.824 RESID 16 (N): N 119.994 119.994 125.834 -5.840 RESID 16 (N): HA 5.814 5.814 5.449 0.365 RESID 16 (N): C 173.995 173.995 173.102 0.893 RESID 16 (N): CA 52.386 52.386 52.565 -0.179 RESID 16 (N): CB 41.379 41.379 42.405 -1.026 RESID 16 (N): H 8.293 8.293 8.210 0.083 RESID 17 (I): N 118.356 118.356 120.879 -2.523 RESID 17 (I): HA 4.723 4.723 4.458 0.265 RESID 17 (I): C 173.556 173.556 174.011 -0.455 RESID 17 (I): CA 59.491 59.491 58.227 1.264 RESID 17 (I): CB 42.437 42.437 40.389 2.048 RESID 17 (I): H 8.962 8.962 8.298 0.664 RESID 18 (N): N 122.798 122.798 123.859 -1.061 RESID 18 (N): HA 5.539 5.539 4.890 0.649 RESID 18 (N): C 176.607 176.607 174.453 2.154 RESID 18 (N): CA 51.292 51.292 51.582 -0.290 RESID 18 (N): CB 39.343 39.343 41.098 -1.755 RESID 18 (N): H 8.404 8.404 8.627 -0.223 RESID 19 (T): C 175.737 175.737 173.798 1.939 RESID 19 (T): CA 62.695 62.695 63.335 -0.640 RESID 19 (T): CB 68.758 68.758 68.581 0.177 RESID 20 (T): N 113.750 113.750 115.873 -2.123 RESID 20 (T): HA 4.281 4.281 3.873 0.408 RESID 20 (T): C 173.630 173.630 173.601 0.029 RESID 20 (T): CA 64.559 64.559 63.492 1.067 RESID 20 (T): CB 69.925 69.925 67.891 2.034 RESID 20 (T): H 8.400 8.400 8.568 -0.168 RESID 21 (V): N 124.237 124.237 120.381 3.856 RESID 21 (V): HA 4.248 4.248 4.403 -0.155 RESID 21 (V): C 175.464 175.464 174.221 1.243 RESID 21 (V): CA 62.273 62.273 60.470 1.803 RESID 21 (V): H 7.953 7.953 7.401 0.552 RESID 22 (S): HA 5.542 5.542 5.057 0.485 RESID 22 (S): C 173.145 173.145 173.384 -0.239 RESID 22 (S): CA 58.153 58.153 57.497 0.656 RESID 22 (S): CB 64.768 64.768 64.169 0.599 RESID 23 (K): N 124.177 124.177 126.019 -1.842 RESID 23 (K): HA 4.510 4.510 4.420 0.090 RESID 23 (K): C 173.847 173.847 174.224 -0.377 RESID 23 (K): CA 54.951 54.951 54.918 0.033 RESID 23 (K): CB 36.916 36.916 35.017 1.899 RESID 23 (K): H 9.372 9.372 7.919 1.453 RESID 24 (Q): N 128.777 128.777 125.089 3.688 RESID 24 (Q): HA 3.684 3.684 4.329 -0.645 RESID 24 (Q): C 173.229 173.229 174.152 -0.923 RESID 24 (Q): CA 56.128 56.128 53.868 2.260 RESID 24 (Q): CB 29.518 29.518 31.117 -1.599 RESID 24 (Q): H 8.742 8.742 8.285 0.457 RESID 25 (F): N 128.481 128.481 119.286 9.195 RESID 25 (F): HA 5.005 5.005 4.781 0.224 RESID 25 (F): C 174.268 174.268 173.530 0.738 RESID 25 (F): CA 56.358 56.358 54.314 2.044 RESID 25 (F): CB 40.833 40.833 40.777 0.056 RESID 25 (F): H 7.728 7.728 6.468 1.260 RESID 26 (F): N 114.641 114.641 118.673 -4.032 RESID 26 (F): HA 5.527 5.527 5.180 0.347 RESID 26 (F): C 175.679 175.679 175.193 0.486 RESID 26 (F): CA 56.151 56.151 55.806 0.346 RESID 26 (F): CB 42.737 42.737 42.564 0.173 RESID 26 (F): H 9.354 9.354 7.838 1.516 RESID 27 (A): N 123.352 123.352 124.281 -0.929 RESID 27 (A): HA 5.205 5.205 5.202 0.003 RESID 27 (A): C 174.966 174.966 175.498 -0.532 RESID 27 (A): CA 49.946 49.946 50.591 -0.645 RESID 27 (A): CB 21.890 21.890 21.470 0.420 RESID 27 (A): H 8.935 8.935 9.715 -0.780 RESID 28 (V): N 122.875 122.875 124.521 -1.646 RESID 28 (V): HA 4.667 4.667 4.501 0.166 RESID 28 (V): C 177.371 177.371 175.117 2.254 RESID 28 (V): CA 61.214 61.214 61.108 0.106 RESID 28 (V): CB 34.295 34.295 34.564 -0.269 RESID 28 (V): H 8.933 8.933 8.540 0.393 RESID 29 (G): N 118.628 118.628 114.096 4.532 RESID 29 (G): C 171.637 171.637 172.473 -0.836 RESID 29 (G): CA 45.056 45.056 43.518 1.538 RESID 29 (G): H 9.852 9.852 8.284 1.568 RESID 30 (T): N 119.749 119.749 119.113 0.636 RESID 30 (T): HA 5.033 5.033 5.139 -0.106 RESID 30 (T): C 173.854 173.854 173.620 0.234 RESID 30 (T): CA 62.384 62.384 61.662 0.722 RESID 30 (T): CB 69.631 69.631 71.004 -1.373 RESID 30 (T): H 8.632 8.632 7.899 0.733 RESID 31 (Y): N 126.778 126.778 126.452 0.326 RESID 31 (Y): HA 5.019 5.019 4.900 0.119 RESID 31 (Y): C 179.438 179.438 178.348 1.090 RESID 31 (Y): CA 58.012 58.012 57.758 0.254 RESID 31 (Y): CB 40.870 40.870 39.373 1.497 RESID 31 (Y): H 9.411 9.411 9.277 0.134 RESID 32 (S): N 118.249 118.249 119.499 -1.250 RESID 32 (S): HA 4.112 4.112 4.211 -0.099 RESID 32 (S): C 174.175 174.175 175.048 -0.873 RESID 32 (S): CA 61.407 61.407 60.984 0.423 RESID 32 (S): CB 62.779 62.779 62.830 -0.051 RESID 32 (S): H 9.767 9.767 8.654 1.113 RESID 33 (D): N 119.614 119.614 120.427 -0.813 RESID 33 (D): HA 4.734 4.734 4.700 0.034 RESID 33 (D): C 177.097 177.097 177.044 0.053 RESID 33 (D): CA 52.676 52.676 54.356 -1.680 RESID 33 (D): CB 40.521 40.521 40.311 0.210 RESID 33 (D): H 7.702 7.702 7.993 -0.291 RESID 34 (G): N 108.749 108.749 107.409 1.340 RESID 34 (G): C 174.828 174.828 174.479 0.349 RESID 34 (G): CA 45.293 45.293 45.420 -0.128 RESID 34 (G): H 8.420 8.420 8.452 -0.032 RESID 35 (T): N 113.544 113.544 115.850 -2.306 RESID 35 (T): HA 4.297 4.297 4.405 -0.108 RESID 35 (T): C 173.074 173.074 173.482 -0.408 RESID 35 (T): CA 62.762 62.762 62.261 0.501 RESID 35 (T): CB 71.079 71.079 69.974 1.105 RESID 35 (T): H 7.863 7.863 7.736 0.127 RESID 36 (K): N 118.248 118.248 122.078 -3.830 RESID 36 (K): HA 5.927 5.927 5.318 0.609 RESID 36 (K): C 176.847 176.847 175.333 1.514 RESID 36 (K): CA 54.531 54.531 55.251 -0.720 RESID 36 (K): CB 36.923 36.923 36.115 0.808 RESID 36 (K): H 8.374 8.374 8.450 -0.076 RESID 37 (A): N 121.621 121.621 125.003 -3.382 RESID 37 (A): HA 4.668 4.668 4.547 0.121 RESID 37 (A): C 175.556 175.556 174.706 0.850 RESID 37 (A): CA 51.377 51.377 51.913 -0.536 RESID 37 (A): CB 23.537 23.537 21.870 1.667 RESID 37 (A): H 8.892 8.892 8.520 0.372 RESID 38 (D): N 121.602 121.602 121.546 0.056 RESID 38 (D): HA 4.860 4.860 4.953 -0.093 RESID 38 (D): C 176.487 176.487 176.471 0.016 RESID 38 (D): CA 55.234 55.234 54.427 0.807 RESID 38 (D): CB 40.775 40.775 41.254 -0.479 RESID 38 (D): H 8.983 8.983 8.480 0.503 RESID 39 (L): N 128.342 128.342 125.887 2.455 RESID 39 (L): HA 4.861 4.861 4.627 0.234 RESID 39 (L): C 177.565 177.565 177.965 -0.400 RESID 39 (L): CA 53.590 53.590 54.201 -0.611 RESID 39 (L): CB 43.933 43.933 41.568 2.365 RESID 39 (L): H 9.218 9.218 8.509 0.709 RESID 40 (T): N 122.567 122.567 117.708 4.859 RESID 40 (T): HA 4.526 4.526 4.356 0.170 RESID 40 (T): C 174.562 174.562 176.641 -2.079 RESID 40 (T): CA 69.870 69.870 68.567 1.303 RESID 40 (T): CB 69.268 69.268 68.922 0.346 RESID 40 (T): H 8.983 8.983 9.595 -0.612 RESID 41 (S): N 109.895 109.895 113.272 -3.377 RESID 41 (S): HA 4.465 4.465 4.593 -0.128 RESID 41 (S): C 174.686 174.686 175.098 -0.412 RESID 41 (S): CA 59.960 59.960 60.625 -0.665 RESID 41 (S): CB 63.643 63.643 62.841 0.802 RESID 41 (S): H 8.749 8.749 8.609 0.140 RESID 42 (S): N 117.037 117.037 117.539 -0.502 RESID 42 (S): HA 4.706 4.706 4.671 0.035 RESID 42 (S): C 175.240 175.240 174.501 0.739 RESID 42 (S): CA 59.742 59.742 59.387 0.355 RESID 42 (S): CB 64.724 64.724 64.258 0.466 RESID 42 (S): H 8.056 8.056 7.979 0.077 RESID 43 (V): N 113.914 113.914 119.380 -5.466 RESID 43 (V): HA 4.312 4.312 4.743 -0.431 RESID 43 (V): C 174.501 174.501 175.154 -0.653 RESID 43 (V): CA 61.072 61.072 59.882 1.190 RESID 43 (V): CB 32.398 32.398 32.109 0.289 RESID 43 (V): H 7.498 7.498 8.172 -0.674 RESID 44 (T): N 116.194 116.194 121.885 -5.691 RESID 44 (T): HA 4.515 4.515 4.715 -0.200 RESID 44 (T): C 175.110 175.110 174.034 1.076 RESID 44 (T): CA 62.468 62.468 62.239 0.229 RESID 44 (T): CB 69.914 69.914 70.072 -0.158 RESID 44 (T): H 9.020 9.020 8.015 1.005 RESID 45 (W): N 133.716 133.716 129.398 4.318 RESID 45 (W): HA 5.384 5.384 4.991 0.393 RESID 45 (W): C 176.565 176.565 176.198 0.367 RESID 45 (W): CA 56.734 56.734 56.575 0.159 RESID 45 (W): CB 31.495 31.495 30.611 0.884 RESID 45 (W): H 9.667 9.667 8.818 0.849 RESID 46 (S): N 117.142 117.142 115.916 1.226 RESID 46 (S): HA 4.620 4.620 4.845 -0.225 RESID 46 (S): C 171.333 171.333 172.529 -1.196 RESID 46 (S): CA 58.013 58.013 57.318 0.695 RESID 46 (S): CB 65.605 65.605 66.409 -0.804 RESID 46 (S): H 10.001 10.001 8.374 1.627 RESID 47 (S): N 112.791 112.791 115.990 -3.199 RESID 47 (S): HA 5.530 5.530 5.460 0.070 RESID 47 (S): C 176.141 176.141 175.964 0.177 RESID 47 (S): CA 53.591 53.591 56.304 -2.713 RESID 47 (S): CB 66.167 66.167 65.567 0.600 RESID 47 (S): H 8.594 8.594 8.396 0.198 RESID 48 (S): N 122.562 122.562 118.982 3.580 RESID 48 (S): HA 4.289 4.289 4.357 -0.068 RESID 48 (S): C 174.767 174.767 175.874 -1.107 RESID 48 (S): CA 60.419 60.419 60.603 -0.184 RESID 48 (S): CB 62.630 62.630 63.460 -0.830 RESID 48 (S): H 9.685 9.685 8.461 1.224 RESID 49 (N): N 118.253 118.253 121.739 -3.486 RESID 49 (N): HA 4.733 4.733 4.742 -0.009 RESID 49 (N): C 175.845 175.845 174.771 1.074 RESID 49 (N): CA 53.566 53.566 53.019 0.547 RESID 49 (N): CB 38.084 38.084 36.624 1.460 RESID 49 (N): H 8.006 8.006 7.840 0.166 RESID 50 (Q): HA 4.544 4.544 4.328 0.216 RESID 50 (Q): C 175.944 175.944 178.304 -2.360 RESID 50 (Q): CA 57.462 57.462 58.309 -0.847 RESID 50 (Q): CB 28.913 28.913 28.806 0.107 RESID 51 (S): N 113.229 113.229 113.703 -0.474 RESID 51 (S): HA 4.302 4.302 4.272 0.030 RESID 51 (S): C 173.524 173.524 175.121 -1.597 RESID 51 (S): CA 59.973 59.973 60.064 -0.091 RESID 51 (S): CB 62.832 62.832 63.228 -0.396 RESID 51 (S): H 8.205 8.205 8.614 -0.409 RESID 52 (Q): N 116.510 116.510 118.898 -2.388 RESID 52 (Q): HA 4.558 4.558 4.571 -0.013 RESID 52 (Q): C 176.697 176.697 173.999 2.698 RESID 52 (Q): CA 56.116 56.116 55.555 0.561 RESID 52 (Q): CB 29.584 29.584 29.490 0.094 RESID 52 (Q): H 7.277 7.277 8.221 -0.944 RESID 53 (A): N 119.325 119.325 119.477 -0.152 RESID 53 (A): HA 4.908 4.908 4.533 0.375 RESID 53 (A): C 174.225 174.225 174.962 -0.737 RESID 53 (A): CA 52.378 52.378 51.927 0.451 RESID 53 (A): CB 22.096 22.096 22.238 -0.142 RESID 53 (A): H 8.150 8.150 7.077 1.073 RESID 54 (K): N 120.764 120.764 119.467 1.297 RESID 54 (K): HA 4.909 4.909 4.793 0.116 RESID 54 (K): C 173.892 173.892 174.486 -0.594 RESID 54 (K): CA 53.762 53.762 55.149 -1.387 RESID 54 (K): CB 36.108 36.108 36.932 -0.824 RESID 54 (K): H 8.397 8.397 8.014 0.383 RESID 55 (V): N 118.409 118.409 123.692 -5.283 RESID 55 (V): HA 4.933 4.933 4.541 0.392 RESID 55 (V): C 172.770 172.770 175.033 -2.263 RESID 55 (V): CA 58.070 58.070 61.120 -3.050 RESID 55 (V): CB 34.874 34.874 32.795 2.079 RESID 55 (V): H 8.748 8.748 8.521 0.227 RESID 56 (S): N 119.976 119.976 125.352 -5.376 RESID 56 (S): HA 4.364 4.364 4.774 -0.410 RESID 56 (S): C 174.635 174.635 173.177 1.458 RESID 56 (S): CA 57.399 57.399 57.634 -0.235 RESID 56 (S): CB 63.633 63.633 65.007 -1.374 RESID 56 (S): H 7.851 7.851 8.352 -0.501 RESID 57 (N): N 124.627 124.627 121.888 2.739 RESID 57 (N): HA 5.257 5.257 4.847 0.410 RESID 57 (N): C 174.450 174.450 174.245 0.205 RESID 57 (N): CA 53.388 53.388 52.486 0.902 RESID 57 (N): CB 41.530 41.530 40.600 0.930 RESID 57 (N): H 9.190 9.190 8.214 0.976 RESID 58 (A): N 127.007 127.007 124.779 2.228 RESID 58 (A): HA 4.338 4.338 4.686 -0.348 RESID 58 (A): C 178.628 178.628 177.861 0.767 RESID 58 (A): CA 52.228 52.228 50.757 1.471 RESID 58 (A): CB 18.910 18.910 20.591 -1.681 RESID 58 (A): H 8.121 8.121 8.160 -0.039 RESID 59 (S): N 116.407 116.407 113.139 3.268 RESID 59 (S): HA 4.888 4.888 4.180 0.708 RESID 59 (S): C 176.729 176.729 176.023 0.706 RESID 59 (S): CA 62.500 62.500 60.927 1.573 RESID 59 (S): CB 63.113 63.113 63.367 -0.254 RESID 59 (S): H 8.767 8.767 8.573 0.194 RESID 60 (E): N 117.093 117.093 120.048 -2.955 RESID 60 (E): HA 4.232 4.232 4.375 -0.143 RESID 60 (E): C 177.467 177.467 178.048 -0.581 RESID 60 (E): CA 58.716 58.716 58.435 0.280 RESID 60 (E): CB 29.611 29.611 29.781 -0.170 RESID 60 (E): H 9.190 9.190 8.646 0.544 RESID 61 (T): N 107.270 107.270 108.264 -0.994 RESID 61 (T): HA 4.820 4.820 4.404 0.416 RESID 61 (T): C 173.068 173.068 174.344 -1.276 RESID 61 (T): CA 59.191 59.191 60.993 -1.802 RESID 61 (T): CB 69.219 69.219 69.117 0.102 RESID 61 (T): H 7.369 7.369 7.197 0.172 RESID 62 (K): N 122.917 122.917 121.868 1.049 RESID 62 (K): HA 3.686 3.686 4.326 -0.640 RESID 62 (K): C 178.225 178.225 176.491 1.734 RESID 62 (K): CA 58.121 58.121 57.310 0.811 RESID 62 (K): CB 33.290 33.290 32.259 1.031 RESID 62 (K): H 6.924 6.924 7.317 -0.393 RESID 63 (G): N 111.784 111.784 109.526 2.258 RESID 63 (G): C 171.831 171.831 172.230 -0.399 RESID 63 (G): CA 44.355 44.355 44.376 -0.021 RESID 63 (G): H 7.966 7.966 8.704 -0.738 RESID 64 (L): N 120.854 120.854 120.886 -0.032 RESID 64 (L): HA 4.060 4.060 4.318 -0.258 RESID 64 (L): C 176.666 176.666 174.504 2.162 RESID 64 (L): CA 55.563 55.563 53.708 1.855 RESID 64 (L): CB 43.073 43.073 44.251 -1.178 RESID 64 (L): H 7.785 7.785 7.510 0.275 RESID 65 (V): N 135.184 135.184 127.343 7.841 RESID 65 (V): HA 4.636 4.636 4.350 0.286 RESID 65 (V): C 174.956 174.956 174.347 0.609 RESID 65 (V): CA 61.323 61.323 61.400 -0.077 RESID 65 (V): CB 32.996 32.996 35.726 -2.730 RESID 65 (V): H 8.973 8.973 7.849 1.124 RESID 66 (T): N 121.955 121.955 122.201 -0.246 RESID 66 (T): HA 4.774 4.774 4.701 0.073 RESID 66 (T): C 174.266 174.266 173.950 0.316 RESID 66 (T): CA 61.225 61.225 60.860 0.365 RESID 66 (T): CB 71.190 71.190 70.656 0.534 RESID 66 (T): H 8.947 8.947 8.185 0.762 RESID 67 (G): N 114.304 114.304 113.583 0.721 RESID 67 (G): C 172.326 172.326 173.752 -1.426 RESID 67 (G): CA 46.232 46.232 44.182 2.050 RESID 67 (G): H 9.201 9.201 8.168 1.033 RESID 68 (I): N 126.492 126.492 124.961 1.531 RESID 68 (I): HA 4.123 4.123 4.183 -0.060 RESID 68 (I): C 175.021 175.021 175.957 -0.936 RESID 68 (I): CA 61.608 61.608 62.446 -0.838 RESID 68 (I): CB 39.154 39.154 38.891 0.263 RESID 68 (I): H 8.927 8.927 7.795 1.132 RESID 69 (A): N 122.378 122.378 121.924 0.454 RESID 69 (A): HA 4.395 4.395 4.707 -0.312 RESID 69 (A): C 174.111 174.111 176.222 -2.111 RESID 69 (A): CA 51.859 51.859 50.924 0.935 RESID 69 (A): CB 22.057 22.057 21.011 1.046 RESID 69 (A): H 8.413 8.413 7.734 0.679 RESID 70 (S): N 110.668 110.668 117.276 -6.608 RESID 70 (S): HA 4.013 4.013 4.626 -0.613 RESID 70 (S): C 174.180 174.180 174.730 -0.550 RESID 70 (S): CA 58.620 58.620 58.004 0.616 RESID 70 (S): CB 64.114 64.114 64.045 0.069 RESID 70 (S): H 8.109 8.109 8.386 -0.277 RESID 71 (G): N 108.506 108.506 108.539 -0.033 RESID 71 (G): C 170.868 170.868 172.709 -1.841 RESID 71 (G): CA 44.343 44.343 44.713 -0.370 RESID 71 (G): H 8.055 8.055 8.324 -0.269 RESID 72 (N): N 116.234 116.234 121.159 -4.925 RESID 72 (N): HA 4.892 4.892 5.264 -0.372 RESID 72 (N): C 171.109 171.109 172.792 -1.683 RESID 72 (N): CA 51.409 51.409 51.417 -0.008 RESID 72 (N): CB 39.972 39.972 40.394 -0.422 RESID 72 (N): H 8.238 8.238 8.511 -0.273 RESID 73 (P): C 173.522 173.522 175.838 -2.316 RESID 73 (P): CA 63.322 63.322 62.663 0.659 RESID 73 (P): CB 32.053 32.053 32.807 -0.754 RESID 74 (T): N 115.192 115.192 117.647 -2.455 RESID 74 (T): HA 4.399 4.399 4.650 -0.251 RESID 74 (T): C 173.467 173.467 173.217 0.250 RESID 74 (T): CA 61.852 61.852 62.117 -0.265 RESID 74 (T): CB 70.609 70.609 71.184 -0.575 RESID 74 (T): H 8.775 8.775 8.041 0.734 RESID 75 (I): HA 4.883 4.883 4.940 -0.057 RESID 75 (I): CA 61.787 61.787 58.818 2.969 RESID 75 (I): CB 36.867 36.867 38.167 -1.300 RESID 76 (I): N 126.694 126.694 127.338 -0.644 RESID 76 (I): HA 4.675 4.675 4.415 0.260 RESID 76 (I): C 173.870 173.870 174.234 -0.364 RESID 76 (I): CA 60.543 60.543 60.044 0.499 RESID 76 (I): CB 40.920 40.920 40.329 0.591 RESID 76 (I): H 8.982 8.982 8.537 0.445 RESID 77 (A): N 126.455 126.455 130.963 -4.508 RESID 77 (A): HA 4.499 4.499 4.731 -0.232 RESID 77 (A): C 175.857 175.857 175.944 -0.087 RESID 77 (A): CA 49.793 49.793 49.823 -0.030 RESID 77 (A): CB 21.672 21.672 21.033 0.639 RESID 77 (A): H 8.431 8.431 8.932 -0.501 RESID 78 (T): N 116.767 116.767 121.797 -5.030 RESID 78 (T): HA 4.849 4.849 4.584 0.265 RESID 78 (T): C 173.211 173.211 172.542 0.669 RESID 78 (T): CA 61.343 61.343 61.712 -0.369 RESID 78 (T): CB 71.627 71.627 70.587 1.040 RESID 78 (T): H 8.135 8.135 8.100 0.035 RESID 79 (Y): N 127.950 127.950 129.280 -1.330 RESID 79 (Y): HA 4.629 4.629 4.692 -0.063 RESID 79 (Y): C 174.921 174.921 175.110 -0.189 RESID 79 (Y): CA 57.506 57.506 56.453 1.053 RESID 79 (Y): CB 40.572 40.572 40.361 0.211 RESID 79 (Y): H 9.136 9.136 9.016 0.120 RESID 80 (G): N 118.393 118.393 117.165 1.228 RESID 80 (G): C 174.902 174.902 174.322 0.580 RESID 80 (G): CA 46.869 46.869 46.538 0.331 RESID 80 (G): H 8.786 8.786 8.348 0.438 RESID 81 (S): N 113.872 113.872 118.671 -4.799 RESID 81 (S): HA 4.348 4.348 4.450 -0.102 RESID 81 (S): C 173.279 173.279 174.306 -1.027 RESID 81 (S): CA 58.658 58.658 58.831 -0.173 RESID 81 (S): CB 63.490 63.490 63.329 0.161 RESID 81 (S): H 7.878 7.878 8.270 -0.392 RESID 82 (V): N 124.320 124.320 124.099 0.221 RESID 82 (V): HA 4.249 4.249 4.342 -0.093 RESID 82 (V): C 173.455 173.455 173.880 -0.425 RESID 82 (V): CA 61.652 61.652 61.868 -0.216 RESID 82 (V): CB 33.466 33.466 34.416 -0.950 RESID 82 (V): H 7.845 7.845 7.951 -0.106 RESID 83 (S): N 119.056 119.056 121.177 -2.121 RESID 83 (S): HA 5.507 5.507 5.187 0.320 RESID 83 (S): C 173.841 173.841 173.535 0.306 RESID 83 (S): CA 56.624 56.624 56.685 -0.062 RESID 83 (S): CB 66.733 66.733 66.720 0.013 RESID 83 (S): H 8.549 8.549 8.414 0.135 RESID 84 (G): N 111.431 111.431 109.544 1.887 RESID 84 (G): C 171.253 171.253 172.410 -1.157 RESID 84 (G): CA 44.283 44.283 44.401 -0.118 RESID 84 (G): H 8.957 8.957 8.924 0.033 RESID 85 (N): N 114.909 114.909 119.980 -5.071 RESID 85 (N): HA 5.899 5.899 5.524 0.375 RESID 85 (N): C 174.553 174.553 175.011 -0.458 RESID 85 (N): CA 52.794 52.794 51.955 0.839 RESID 85 (N): CB 43.146 43.146 41.713 1.433 RESID 85 (N): H 8.752 8.752 8.470 0.282 RESID 86 (T): N 114.501 114.501 114.407 0.094 RESID 86 (T): HA 4.677 4.677 4.684 -0.007 RESID 86 (T): C 170.890 170.890 173.462 -2.572 RESID 86 (T): CA 61.715 61.715 60.736 0.979 RESID 86 (T): CB 70.636 70.636 70.939 -0.303 RESID 86 (T): H 8.922 8.922 8.811 0.111 RESID 87 (I): N 125.857 125.857 122.021 3.836 RESID 87 (I): HA 4.542 4.542 4.151 0.391 RESID 87 (I): C 175.495 175.495 174.906 0.589 RESID 87 (I): CA 61.243 61.243 60.679 0.564 RESID 87 (I): CB 39.423 39.423 39.029 0.394 RESID 87 (I): H 8.020 8.020 8.242 -0.222 RESID 88 (L): N 129.304 129.304 130.446 -1.142 RESID 88 (L): HA 4.683 4.683 4.851 -0.168 RESID 88 (L): C 174.979 174.979 175.210 -0.231 RESID 88 (L): CA 53.738 53.738 53.555 0.183 RESID 88 (L): CB 45.636 45.636 45.182 0.454 RESID 88 (L): H 8.797 8.797 8.156 0.641 RESID 89 (T): N 117.751 117.751 122.018 -4.267 RESID 89 (T): HA 4.749 4.749 4.610 0.139 RESID 89 (T): C 173.269 173.269 173.640 -0.371 RESID 89 (T): CA 62.794 62.794 61.549 1.245 RESID 89 (T): CB 70.202 70.202 70.646 -0.444 RESID 89 (T): H 7.882 7.882 9.317 -1.435 RESID 90 (V): N 127.485 127.485 126.435 1.050 RESID 90 (V): HA 4.837 4.837 4.122 0.715 RESID 90 (V): C 176.460 176.460 174.524 1.936 RESID 90 (V): CA 60.411 60.411 62.543 -2.132 RESID 90 (V): CB 31.659 31.659 31.575 0.084 RESID 90 (V): H 9.139 9.139 8.353 0.786 RESID 91 (N): N 126.674 126.674 126.304 0.370 RESID 91 (N): HA 4.839 4.839 4.873 -0.034 RESID 91 (N): C 174.311 174.311 173.931 0.380 RESID 91 (N): CA 52.779 52.779 51.485 1.294 RESID 91 (N): CB 40.777 40.777 40.498 0.279 RESID 91 (N): H 8.992 8.992 8.180 0.812 RESID 92 (K): N 122.622 122.622 123.736 -1.114 RESID 92 (K): HA 4.418 4.418 4.563 -0.145 RESID 92 (K): C 176.757 176.757 176.909 -0.152 RESID 92 (K): CA 56.470 56.470 55.472 0.998 RESID 92 (K): CB 33.302 33.302 33.127 0.175 RESID 92 (K): H 8.556 8.556 8.455 0.101 RESID 93 (T): N 119.358 119.358 118.682 0.676 RESID 93 (T): HA 4.315 4.315 4.147 0.168 RESID 93 (T): C 174.018 174.018 174.292 -0.274 RESID 93 (T): CA 62.060 62.060 64.451 -2.391 RESID 93 (T): CB 69.715 69.715 69.014 0.701 RESID 93 (T): H 8.439 8.439 8.499 -0.060 RESID 94 (D): N 124.142 124.142 121.488 2.654 RESID 94 (D): HA 4.665 4.665 4.494 0.171 RESID 94 (D): C 175.464 175.464 175.339 0.125 RESID 94 (D): CA 54.515 54.515 55.326 -0.811 RESID 94 (D): CB 41.117 41.117 39.013 2.104 RESID 94 (D): H 8.583 8.583 8.633 -0.050 N HA C CA CB H RESID 4 (T): -0.262 -0.042 1.107 -0.604 0.688 0.091 RESID 5 (L): 0.936 -0.600 -0.481 0.593 -1.125 0.323 RESID 6 (S): 0.501 0.190 -0.080 -0.452 0.569 0.072 RESID 7 (S): 0.149 -0.157 -0.714 0.286 -0.229 0.176 RESID 8 (I): -0.568 0.326 -0.652 0.237 2.612 0.373 RESID 9 (S): -2.597 -0.003 0.318 -0.244 -0.427 -0.034 RESID 10 (I): 1.034 0.946 -0.590 -1.456 -0.311 0.313 RESID 11 (S): -1.462 -0.315 -2.724 -0.915 2.520 0.049 RESID 12 (P): ----- 0.422 -0.990 -2.290 2.801 ----- RESID 13 (I): -1.728 0.284 -1.256 -0.296 0.076 0.039 RESID 14 (N): -0.424 0.223 -0.443 -2.066 -0.947 -0.282 RESID 15 (T): 1.562 0.128 0.964 -1.124 0.243 0.824 RESID 16 (N): -5.840 0.365 0.893 -0.179 -1.026 0.083 RESID 17 (I): -2.523 0.265 -0.455 1.264 2.048 0.664 RESID 18 (N): -1.061 0.649 2.154 -0.290 -1.755 -0.223 RESID 19 (T): ----- ----- 1.939 -0.640 0.177 ----- RESID 20 (T): -2.123 0.408 0.029 1.067 2.034 -0.168 RESID 21 (V): 3.856 -0.155 1.243 1.803 ----- 0.552 RESID 22 (S): ----- 0.485 -0.239 0.656 0.599 ----- RESID 23 (K): -1.842 0.090 -0.377 0.033 1.899 1.453 RESID 24 (Q): 3.688 -0.645 -0.923 2.260 -1.599 0.457 RESID 25 (F): 9.195 0.224 0.738 2.044 0.056 1.260 RESID 26 (F): -4.032 0.347 0.486 0.346 0.173 1.516 RESID 27 (A): -0.929 0.003 -0.532 -0.645 0.420 -0.780 RESID 28 (V): -1.646 0.166 2.254 0.106 -0.269 0.393 RESID 29 (G): 4.532 ----- -0.836 1.538 ----- 1.568 RESID 30 (T): 0.636 -0.106 0.234 0.722 -1.373 0.733 RESID 31 (Y): 0.326 0.119 1.090 0.254 1.497 0.134 RESID 32 (S): -1.250 -0.099 -0.873 0.423 -0.051 1.113 RESID 33 (D): -0.813 0.034 0.053 -1.680 0.210 -0.291 RESID 34 (G): 1.340 ----- 0.349 -0.128 ----- -0.032 RESID 35 (T): -2.306 -0.108 -0.408 0.501 1.105 0.127 RESID 36 (K): -3.830 0.609 1.514 -0.720 0.808 -0.076 RESID 37 (A): -3.382 0.121 0.850 -0.536 1.667 0.372 RESID 38 (D): 0.056 -0.093 0.016 0.807 -0.479 0.503 RESID 39 (L): 2.455 0.234 -0.400 -0.611 2.365 0.709 RESID 40 (T): 4.859 0.170 -2.079 1.303 0.346 -0.612 RESID 41 (S): -3.377 -0.128 -0.412 -0.665 0.802 0.140 RESID 42 (S): -0.502 0.035 0.739 0.355 0.466 0.077 RESID 43 (V): -5.466 -0.431 -0.653 1.190 0.289 -0.674 RESID 44 (T): -5.691 -0.200 1.076 0.229 -0.158 1.005 RESID 45 (W): 4.318 0.393 0.367 0.159 0.884 0.849 RESID 46 (S): 1.226 -0.225 -1.196 0.695 -0.804 1.627 RESID 47 (S): -3.199 0.070 0.177 -2.713 0.600 0.198 RESID 48 (S): 3.580 -0.068 -1.107 -0.184 -0.830 1.224 RESID 49 (N): -3.486 -0.009 1.074 0.547 1.460 0.166 RESID 50 (Q): ----- 0.216 -2.360 -0.847 0.107 ----- RESID 51 (S): -0.474 0.030 -1.597 -0.091 -0.396 -0.409 RESID 52 (Q): -2.388 -0.013 2.698 0.561 0.094 -0.944 RESID 53 (A): -0.152 0.375 -0.737 0.451 -0.142 1.073 RESID 54 (K): 1.297 0.116 -0.594 -1.387 -0.824 0.383 RESID 55 (V): -5.283 0.392 -2.263 -3.050 2.079 0.227 RESID 56 (S): -5.376 -0.410 1.458 -0.235 -1.374 -0.501 RESID 57 (N): 2.739 0.410 0.205 0.902 0.930 0.976 RESID 58 (A): 2.228 -0.348 0.767 1.471 -1.681 -0.039 RESID 59 (S): 3.268 0.708 0.706 1.573 -0.254 0.194 RESID 60 (E): -2.955 -0.143 -0.581 0.280 -0.170 0.544 RESID 61 (T): -0.994 0.416 -1.276 -1.802 0.102 0.172 RESID 62 (K): 1.049 -0.640 1.734 0.811 1.031 -0.393 RESID 63 (G): 2.258 ----- -0.399 -0.021 ----- -0.738 RESID 64 (L): -0.032 -0.258 2.162 1.855 -1.178 0.275 RESID 65 (V): 7.841 0.286 0.609 -0.077 -2.730 1.124 RESID 66 (T): -0.246 0.073 0.316 0.365 0.534 0.762 RESID 67 (G): 0.721 ----- -1.426 2.050 ----- 1.033 RESID 68 (I): 1.531 -0.060 -0.936 -0.838 0.263 1.132 RESID 69 (A): 0.454 -0.312 -2.111 0.935 1.046 0.679 RESID 70 (S): -6.608 -0.613 -0.550 0.616 0.069 -0.277 RESID 71 (G): -0.033 ----- -1.841 -0.370 ----- -0.269 RESID 72 (N): -4.925 -0.372 -1.683 -0.008 -0.422 -0.273 RESID 73 (P): ----- ----- -2.316 0.659 -0.754 ----- RESID 74 (T): -2.455 -0.251 0.250 -0.265 -0.575 0.734 RESID 75 (I): ----- -0.057 ----- 2.969 -1.300 ----- RESID 76 (I): -0.644 0.260 -0.364 0.499 0.591 0.445 RESID 77 (A): -4.508 -0.232 -0.087 -0.030 0.639 -0.501 RESID 78 (T): -5.030 0.265 0.669 -0.369 1.040 0.035 RESID 79 (Y): -1.330 -0.063 -0.189 1.053 0.211 0.120 RESID 80 (G): 1.228 ----- 0.580 0.331 ----- 0.438 RESID 81 (S): -4.799 -0.102 -1.027 -0.173 0.161 -0.392 RESID 82 (V): 0.221 -0.093 -0.425 -0.216 -0.950 -0.106 RESID 83 (S): -2.121 0.320 0.306 -0.062 0.013 0.135 RESID 84 (G): 1.887 ----- -1.157 -0.118 ----- 0.033 RESID 85 (N): -5.071 0.375 -0.458 0.839 1.433 0.282 RESID 86 (T): 0.094 -0.007 -2.572 0.979 -0.303 0.111 RESID 87 (I): 3.836 0.391 0.589 0.564 0.394 -0.222 RESID 88 (L): -1.142 -0.168 -0.231 0.183 0.454 0.641 RESID 89 (T): -4.267 0.139 -0.371 1.245 -0.444 -1.435 RESID 90 (V): 1.050 0.715 1.936 -2.132 0.084 0.786 RESID 91 (N): 0.370 -0.034 0.380 1.294 0.279 0.812 RESID 92 (K): -1.114 -0.145 -0.152 0.998 0.175 0.101 RESID 93 (T): 0.676 0.168 -0.274 -2.391 0.701 -0.060 RESID 94 (D): 2.654 0.171 0.125 -0.811 2.104 -0.050 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 86 Average Difference: 0.448 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 97 Average Difference: -0.026 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 91 Average Difference: 0.113 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 92 Average Difference: -0.099 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 84 Average Difference: -0.237 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 86 Average Difference: -0.269 +/- 0.593 ppm