For BMRB entry 19459: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 117.999 -0.032 RESID 2 (C): HA 4.527 4.527 4.878 -0.351 RESID 2 (C): C 174.023 174.023 175.329 -1.306 RESID 2 (C): CA 58.972 58.972 59.019 -0.047 RESID 2 (C): CB 45.059 45.059 27.634 17.425 RESID 2 (C): H 9.327 9.327 8.578 0.749 RESID 3 (N): N 119.722 119.722 115.873 3.849 RESID 3 (N): HA 5.249 5.249 4.683 0.566 RESID 3 (N): C 175.027 175.027 174.315 0.712 RESID 3 (N): CA 52.513 52.513 53.509 -0.996 RESID 3 (N): CB 39.643 39.643 37.119 2.524 RESID 3 (N): H 8.686 8.686 8.403 0.283 RESID 4 (A): N 122.403 122.403 118.168 4.235 RESID 4 (A): HA 4.429 4.429 4.655 -0.226 RESID 4 (A): C 173.517 173.517 176.131 -2.614 RESID 4 (A): CA 51.813 51.813 52.416 -0.604 RESID 4 (A): CB 16.987 16.987 18.735 -1.748 RESID 4 (A): H 8.401 8.401 7.955 0.446 RESID 5 (P): HA 3.908 3.908 4.613 -0.705 RESID 5 (P): C 172.806 172.806 176.776 -3.970 RESID 5 (P): CA 62.451 62.451 64.144 -1.693 RESID 5 (P): CB 31.552 31.552 32.115 -0.563 RESID 6 (E): N 121.296 121.296 114.001 7.295 RESID 6 (E): HA 4.191 4.191 4.415 -0.224 RESID 6 (E): C 172.835 172.835 174.386 -1.551 RESID 6 (E): CA 56.175 56.175 56.034 0.141 RESID 6 (E): CB 29.964 29.964 29.010 0.954 RESID 6 (E): H 8.443 8.443 8.182 0.261 RESID 7 (W): N 124.746 124.746 122.825 1.921 RESID 7 (W): HA 3.932 3.932 4.772 -0.840 RESID 7 (W): C 174.236 174.236 174.986 -0.750 RESID 7 (W): CA 59.912 59.912 57.431 2.482 RESID 7 (W): CB 29.033 29.033 30.101 -1.068 RESID 7 (W): H 8.674 8.674 8.526 0.148 RESID 8 (L): N 125.782 125.782 131.430 -5.648 RESID 8 (L): HA 4.556 4.556 4.317 0.239 RESID 8 (L): CA 49.965 49.965 50.064 -0.099 RESID 8 (L): CB 42.893 42.893 43.964 -1.071 RESID 8 (L): H 7.922 7.922 7.920 0.002 RESID 9 (P): HA 3.598 3.598 3.611 -0.013 RESID 9 (P): C 172.961 172.961 176.917 -3.956 RESID 9 (P): CA 63.540 63.540 64.358 -0.818 RESID 9 (P): CB 31.437 31.437 31.242 0.195 RESID 10 (F): N 106.863 106.863 114.495 -7.632 RESID 10 (F): HA 3.609 3.609 4.258 -0.649 RESID 10 (F): C 175.535 175.535 175.288 0.247 RESID 10 (F): CA 53.857 53.857 56.985 -3.128 RESID 10 (F): CB 40.775 40.775 38.356 2.419 RESID 10 (F): H 5.588 5.588 7.441 -1.853 RESID 11 (A): N 121.214 121.214 118.868 2.346 RESID 11 (A): HA 5.143 5.143 5.446 -0.303 RESID 11 (A): C 175.918 175.918 175.773 0.145 RESID 11 (A): CA 51.868 51.868 50.665 1.203 RESID 11 (A): CB 24.730 24.730 22.102 2.628 RESID 11 (A): H 6.349 6.349 7.253 -0.904 RESID 12 (R): N 117.160 117.160 121.303 -4.143 RESID 12 (R): HA 4.697 4.697 4.756 -0.059 RESID 12 (R): C 178.499 178.499 173.491 5.008 RESID 12 (R): CB 30.865 30.865 29.183 1.681 RESID 12 (R): H 9.219 9.219 8.190 1.029 RESID 13 (P): HA 3.669 3.669 4.603 -0.934 RESID 13 (P): C 171.555 171.555 178.498 -6.943 RESID 13 (P): CA 61.381 61.381 61.932 -0.551 RESID 13 (P): CB 31.548 31.548 31.971 -0.423 RESID 14 (T): N 112.823 112.823 115.359 -2.536 RESID 14 (T): HA 3.905 3.905 3.983 -0.078 RESID 14 (T): C 174.364 174.364 176.133 -1.769 RESID 14 (T): CA 63.180 63.180 65.024 -1.844 RESID 14 (T): CB 68.154 68.154 68.870 -0.716 RESID 14 (T): H 8.062 8.062 8.301 -0.239 RESID 15 (Q): N 119.736 119.736 118.357 1.379 RESID 15 (Q): HA 4.501 4.501 4.433 0.068 RESID 15 (Q): C 174.815 174.815 176.612 -1.797 RESID 15 (Q): CA 54.367 54.367 56.782 -2.415 RESID 15 (Q): CB 31.116 31.116 28.917 2.199 RESID 15 (Q): H 7.758 7.758 8.354 -0.596 RESID 16 (L): N 124.583 124.583 118.418 6.165 RESID 16 (L): HA 4.361 4.361 4.214 0.147 RESID 16 (L): C 172.167 172.167 176.806 -4.639 RESID 16 (L): CA 55.297 55.297 55.667 -0.370 RESID 16 (L): CB 42.034 42.034 41.906 0.128 RESID 16 (L): H 8.458 8.458 7.209 1.249 RESID 17 (T): N 116.730 116.730 112.932 3.798 RESID 17 (T): HA 4.633 4.633 3.908 0.725 RESID 17 (T): C 175.703 175.703 175.014 0.689 RESID 17 (T): CA 60.358 60.358 65.156 -4.798 RESID 17 (T): CB 70.110 70.110 68.847 1.263 RESID 17 (T): H 8.325 8.325 7.678 0.647 RESID 18 (D): N 122.839 122.839 116.992 5.847 RESID 18 (D): HA 4.742 4.742 4.872 -0.130 RESID 18 (D): C 173.642 173.642 176.311 -2.669 RESID 18 (D): CA 53.213 53.213 54.743 -1.530 RESID 18 (D): CB 39.922 39.922 41.666 -1.744 RESID 18 (D): H 8.487 8.487 7.947 0.540 RESID 19 (E): N 120.523 120.523 118.493 2.030 RESID 19 (E): HA 4.073 4.073 4.379 -0.306 RESID 19 (E): C 174.249 174.249 177.730 -3.481 RESID 19 (E): CA 56.150 56.150 56.955 -0.805 RESID 19 (E): CB 29.343 29.343 31.134 -1.791 RESID 19 (E): H 7.931 7.931 7.663 0.268 RESID 20 (F): N 118.500 118.500 114.468 4.032 RESID 20 (F): HA 4.746 4.746 4.164 0.582 RESID 20 (F): C 174.885 174.885 174.454 0.431 RESID 20 (F): CA 57.514 57.514 61.509 -3.995 RESID 20 (F): CB 40.483 40.483 38.171 2.312 RESID 20 (F): H 8.279 8.279 8.163 0.116 RESID 21 (E): N 117.080 117.080 118.964 -1.884 RESID 21 (E): HA 5.010 5.010 4.639 0.371 RESID 21 (E): C 174.900 174.900 174.919 -0.019 RESID 21 (E): CA 54.273 54.273 55.186 -0.913 RESID 21 (E): CB 31.373 31.373 32.019 -0.646 RESID 21 (E): H 7.022 7.022 7.710 -0.688 RESID 22 (F): N 119.655 119.655 120.010 -0.355 RESID 22 (F): HA 4.969 4.969 4.927 0.042 RESID 22 (F): C 176.708 176.708 173.180 3.528 RESID 22 (F): CA 54.776 54.776 54.675 0.101 RESID 22 (F): CB 41.746 41.746 41.671 0.075 RESID 22 (F): H 8.974 8.974 8.347 0.627 RESID 23 (P): HA 4.588 4.588 4.702 -0.114 RESID 23 (P): C 171.163 171.163 176.963 -5.800 RESID 23 (P): CA 62.417 62.417 62.248 0.169 RESID 23 (P): CB 32.655 32.655 32.314 0.341 RESID 24 (I): N 123.238 123.238 121.412 1.826 RESID 24 (I): HA 3.410 3.410 3.885 -0.475 RESID 24 (I): C 172.283 172.283 177.768 -5.485 RESID 24 (I): CA 64.046 64.046 62.924 1.122 RESID 24 (I): CB 37.449 37.449 37.831 -0.382 RESID 24 (I): H 8.199 8.199 8.536 -0.337 RESID 25 (G): N 115.962 115.962 115.126 0.836 RESID 25 (G): C 174.927 174.927 173.873 1.054 RESID 25 (G): CA 44.423 44.423 44.896 -0.473 RESID 25 (G): H 9.061 9.061 8.525 0.536 RESID 26 (T): N 117.152 117.152 117.648 -0.496 RESID 26 (T): HA 4.081 4.081 4.638 -0.557 RESID 26 (T): C 176.723 176.723 173.401 3.322 RESID 26 (T): CA 65.711 65.711 61.581 4.130 RESID 26 (T): CB 70.084 70.084 70.546 -0.462 RESID 26 (T): H 7.704 7.704 7.374 0.330 RESID 27 (Y): N 125.094 125.094 126.073 -0.979 RESID 27 (Y): HA 5.792 5.792 4.563 1.229 RESID 27 (Y): C 173.835 173.835 175.414 -1.579 RESID 27 (Y): CA 55.863 55.863 58.150 -2.287 RESID 27 (Y): CB 40.876 40.876 39.574 1.302 RESID 27 (Y): H 8.542 8.542 8.807 -0.265 RESID 28 (L): N 120.714 120.714 123.487 -2.773 RESID 28 (L): HA 4.784 4.784 4.644 0.140 RESID 28 (L): C 172.808 172.808 175.975 -3.167 RESID 28 (L): CA 53.183 53.183 53.154 0.029 RESID 28 (L): CB 45.938 45.938 45.378 0.560 RESID 28 (L): H 9.000 9.000 7.856 1.144 RESID 29 (N): N 121.617 121.617 120.004 1.613 RESID 29 (N): HA 4.900 4.900 4.723 0.177 RESID 29 (N): C 174.783 174.783 173.970 0.813 RESID 29 (N): CA 54.232 54.232 52.532 1.700 RESID 29 (N): CB 39.191 39.191 38.481 0.710 RESID 29 (N): H 8.544 8.544 8.609 -0.065 RESID 30 (Y): N 126.738 126.738 123.792 2.946 RESID 30 (Y): HA 4.686 4.686 4.625 0.061 RESID 30 (Y): C 174.911 174.911 175.244 -0.333 RESID 30 (Y): CA 56.901 56.901 57.236 -0.335 RESID 30 (Y): CB 44.842 44.842 40.688 4.154 RESID 30 (Y): H 9.324 9.324 7.871 1.453 RESID 31 (E): N 114.116 114.116 122.191 -8.075 RESID 31 (E): HA 4.710 4.710 4.654 0.056 RESID 31 (E): C 173.694 173.694 174.483 -0.789 RESID 31 (E): CA 53.119 53.119 54.835 -1.716 RESID 31 (E): CB 32.626 32.626 33.822 -1.196 RESID 31 (E): H 8.553 8.553 8.458 0.095 RESID 32 (C): N 121.086 121.086 122.577 -1.491 RESID 32 (C): HA 5.051 5.051 5.009 0.042 RESID 32 (C): C 173.553 173.553 175.102 -1.549 RESID 32 (C): CA 54.480 54.480 59.206 -4.726 RESID 32 (C): CB 37.487 37.487 27.123 10.364 RESID 32 (C): H 9.784 9.784 8.961 0.823 RESID 33 (R): N 123.418 123.418 124.826 -1.408 RESID 33 (R): C 176.822 176.822 175.502 1.320 RESID 33 (R): CA 56.311 56.311 56.567 -0.256 RESID 33 (R): CB 29.343 29.343 29.784 -0.441 RESID 33 (R): H 7.898 7.898 8.792 -0.894 RESID 34 (P): HA 4.380 4.380 4.595 -0.215 RESID 34 (P): CA 64.055 64.055 62.486 1.569 RESID 34 (P): CB 31.335 31.335 30.095 1.240 RESID 35 (G): N 111.039 111.039 107.774 3.265 RESID 35 (G): C 177.546 177.546 173.846 3.700 RESID 35 (G): CA 43.899 43.899 44.996 -1.097 RESID 35 (G): H 8.378 8.378 8.300 0.078 RESID 36 (Y): N 116.682 116.682 118.592 -1.910 RESID 36 (Y): HA 5.021 5.021 4.502 0.519 RESID 36 (Y): C 174.005 174.005 176.365 -2.360 RESID 36 (Y): CA 56.495 56.495 57.814 -1.319 RESID 36 (Y): CB 40.981 40.981 38.563 2.418 RESID 36 (Y): H 8.175 8.175 7.701 0.474 RESID 37 (S): N 115.855 115.855 118.598 -2.743 RESID 37 (S): HA 4.819 4.819 4.248 0.571 RESID 37 (S): C 175.442 175.442 175.600 -0.158 RESID 37 (S): CA 56.534 56.534 59.791 -3.257 RESID 37 (S): CB 65.642 65.642 63.689 1.953 RESID 37 (S): H 9.711 9.711 8.121 1.590 RESID 38 (G): N 113.435 113.435 109.747 3.688 RESID 38 (G): C 175.876 175.876 174.291 1.585 RESID 38 (G): CA 45.268 45.268 44.702 0.566 RESID 38 (G): H 8.288 8.288 7.756 0.532 RESID 39 (R): N 124.199 124.199 121.914 2.285 RESID 39 (R): HA 4.739 4.739 4.638 0.101 RESID 39 (R): C 175.413 175.413 175.003 0.410 RESID 39 (R): CA 54.740 54.740 52.442 2.298 RESID 39 (R): CB 29.634 29.634 29.537 0.097 RESID 39 (R): H 8.350 8.350 8.476 -0.126 RESID 40 (P): HA 4.658 4.658 4.493 0.165 RESID 40 (P): C 173.702 173.702 175.785 -2.083 RESID 40 (P): CA 64.470 64.470 63.443 1.027 RESID 40 (P): CB 32.188 32.188 32.168 0.020 RESID 41 (F): N 118.388 118.388 121.171 -2.783 RESID 41 (F): HA 5.163 5.163 4.742 0.421 RESID 41 (F): C 176.886 176.886 173.613 3.273 RESID 41 (F): CA 55.566 55.566 56.053 -0.487 RESID 41 (F): CB 41.264 41.264 42.192 -0.928 RESID 41 (F): H 8.017 8.017 8.053 -0.036 RESID 42 (S): N 114.056 114.056 117.362 -3.306 RESID 42 (S): HA 5.771 5.771 4.806 0.965 RESID 42 (S): C 174.978 174.978 173.532 1.446 RESID 42 (S): CA 56.668 56.668 58.017 -1.349 RESID 42 (S): CB 66.152 66.152 63.749 2.403 RESID 42 (S): H 8.540 8.540 7.390 1.150 RESID 43 (I): N 115.669 115.669 118.410 -2.741 RESID 43 (I): HA 5.065 5.065 4.373 0.692 RESID 43 (I): C 174.535 174.535 174.798 -0.263 RESID 43 (I): CA 60.044 60.044 59.884 0.160 RESID 43 (I): CB 40.355 40.355 38.875 1.480 RESID 43 (I): H 8.637 8.637 7.512 1.125 RESID 44 (I): N 120.215 120.215 125.980 -5.765 RESID 44 (I): HA 5.286 5.286 4.986 0.300 RESID 44 (I): C 174.033 174.033 176.288 -2.255 RESID 44 (I): CA 59.656 59.656 58.912 0.744 RESID 44 (I): CB 42.330 42.330 40.416 1.914 RESID 44 (I): H 8.687 8.687 7.759 0.928 RESID 45 (C): N 126.257 126.257 127.423 -1.166 RESID 45 (C): HA 3.752 3.752 4.165 -0.413 RESID 45 (C): C 174.946 174.946 175.308 -0.362 RESID 45 (C): CA 55.066 55.066 60.396 -5.330 RESID 45 (C): CB 38.611 38.611 24.230 14.381 RESID 45 (C): H 7.993 7.993 8.775 -0.782 RESID 46 (L): N 132.514 132.514 125.720 6.794 RESID 46 (L): HA 4.416 4.416 4.456 -0.040 RESID 46 (L): C 172.195 172.195 176.802 -4.607 RESID 46 (L): CA 54.344 54.344 55.295 -0.951 RESID 46 (L): CB 44.204 44.204 42.728 1.476 RESID 46 (L): H 8.826 8.826 8.013 0.813 RESID 47 (K): N 115.254 115.254 120.035 -4.781 RESID 47 (K): HA 3.988 3.988 4.460 -0.472 RESID 47 (K): C 173.781 173.781 175.851 -2.070 RESID 47 (K): CA 57.983 57.983 54.790 3.193 RESID 47 (K): CB 31.208 31.208 32.646 -1.438 RESID 47 (K): H 7.949 7.949 7.741 0.208 RESID 48 (N): N 115.283 115.283 122.483 -7.200 RESID 48 (N): HA 4.536 4.536 4.335 0.201 RESID 48 (N): CA 53.540 53.540 54.078 -0.538 RESID 48 (N): CB 36.372 36.372 36.860 -0.488 RESID 48 (N): H 8.432 8.432 9.279 -0.847 RESID 49 (S): N 110.595 110.595 106.584 4.011 RESID 49 (S): HA 3.969 3.969 3.881 0.088 RESID 49 (S): CA 59.790 59.790 58.914 0.876 RESID 49 (S): CB 60.870 60.870 62.361 -1.491 RESID 49 (S): H 8.457 8.457 8.348 0.109 RESID 50 (V): N 117.680 117.680 116.620 1.060 RESID 50 (V): HA 4.333 4.333 4.046 0.287 RESID 50 (V): C 175.347 175.347 174.755 0.592 RESID 50 (V): CA 59.884 59.884 59.833 0.051 RESID 50 (V): CB 34.837 34.837 35.517 -0.680 RESID 50 (V): H 6.840 6.840 7.364 -0.523 RESID 51 (W): N 123.510 123.510 122.675 0.835 RESID 51 (W): HA 5.322 5.322 5.044 0.278 RESID 51 (W): C 170.736 170.736 178.071 -7.335 RESID 51 (W): CA 55.937 55.937 57.018 -1.081 RESID 51 (W): CB 30.791 30.791 30.288 0.503 RESID 51 (W): H 8.310 8.310 8.371 -0.061 RESID 52 (T): N 115.962 115.962 114.542 1.420 RESID 52 (T): HA 4.656 4.656 4.126 0.530 RESID 52 (T): C 175.780 175.780 175.535 0.245 RESID 52 (T): CA 61.376 61.376 63.847 -2.471 RESID 52 (T): CB 70.723 70.723 69.240 1.482 RESID 52 (T): H 9.026 9.026 8.375 0.651 RESID 53 (G): N 108.521 108.521 108.961 -0.440 RESID 53 (G): C 174.881 174.881 173.252 1.629 RESID 53 (G): CA 45.344 45.344 44.595 0.749 RESID 53 (G): H 8.292 8.292 7.690 0.602 RESID 54 (A): N 121.857 121.857 124.031 -2.174 RESID 54 (A): HA 4.153 4.153 4.247 -0.094 RESID 54 (A): C 172.786 172.786 177.410 -4.624 RESID 54 (A): CA 51.697 51.697 52.221 -0.524 RESID 54 (A): CB 19.714 19.714 19.012 0.703 RESID 54 (A): H 8.443 8.443 8.243 0.200 RESID 55 (K): N 118.318 118.318 120.119 -1.801 RESID 55 (K): HA 3.744 3.744 4.094 -0.350 RESID 55 (K): C 172.519 172.519 176.308 -3.789 RESID 55 (K): CA 57.944 57.944 57.157 0.787 RESID 55 (K): CB 32.632 32.632 32.743 -0.111 RESID 55 (K): H 7.612 7.612 7.732 -0.120 RESID 56 (D): N 119.214 119.214 120.023 -0.809 RESID 56 (D): HA 4.117 4.117 4.517 -0.400 RESID 56 (D): C 173.700 173.700 176.826 -3.126 RESID 56 (D): CA 55.384 55.384 55.846 -0.462 RESID 56 (D): CB 39.170 39.170 39.546 -0.376 RESID 56 (D): H 8.555 8.555 8.857 -0.302 RESID 57 (R): N 116.006 116.006 117.497 -1.491 RESID 57 (R): HA 3.880 3.880 4.150 -0.270 RESID 57 (R): C 171.638 171.638 176.179 -4.541 RESID 57 (R): CA 55.927 55.927 57.960 -2.033 RESID 57 (R): CB 32.157 32.157 30.611 1.546 RESID 57 (R): H 7.352 7.352 8.021 -0.669 RESID 58 (C): N 115.000 115.000 114.446 0.554 RESID 58 (C): HA 5.574 5.574 4.688 0.886 RESID 58 (C): C 175.576 175.576 173.507 2.069 RESID 58 (C): CA 52.852 52.852 57.791 -4.939 RESID 58 (C): CB 43.576 43.576 28.813 14.763 RESID 58 (C): H 7.587 7.587 8.063 -0.476 RESID 59 (R): N 123.440 123.440 120.327 3.113 RESID 59 (R): HA 4.760 4.760 4.415 0.345 RESID 59 (R): C 173.566 173.566 174.971 -1.405 RESID 59 (R): CA 54.239 54.239 54.310 -0.071 RESID 59 (R): CB 32.802 32.802 33.539 -0.737 RESID 59 (R): H 8.984 8.984 8.498 0.486 RESID 60 (R): N 125.644 125.644 123.862 1.782 RESID 60 (R): HA 3.651 3.651 4.077 -0.426 RESID 60 (R): C 172.119 172.119 175.078 -2.959 RESID 60 (R): CA 58.298 58.298 56.554 1.744 RESID 60 (R): CB 31.268 31.268 31.072 0.196 RESID 60 (R): H 9.163 9.163 8.577 0.586 RESID 61 (K): N 124.217 124.217 124.721 -0.504 RESID 61 (K): HA 4.117 4.117 4.318 -0.201 RESID 61 (K): C 173.791 173.791 176.004 -2.213 RESID 61 (K): CA 57.198 57.198 54.740 2.458 RESID 61 (K): CB 35.214 35.214 34.212 1.002 RESID 61 (K): H 8.601 8.601 8.265 0.336 RESID 62 (S): N 114.120 114.120 118.192 -4.072 RESID 62 (S): HA 4.765 4.765 4.477 0.288 RESID 62 (S): C 175.019 175.019 174.752 0.267 RESID 62 (S): CA 58.227 58.227 59.408 -1.181 RESID 62 (S): CB 65.387 65.387 63.958 1.429 RESID 62 (S): H 8.494 8.494 8.445 0.049 RESID 63 (C): N 122.858 122.858 121.416 1.442 RESID 63 (C): HA 4.068 4.068 4.541 -0.473 RESID 63 (C): C 176.076 176.076 174.438 1.638 RESID 63 (C): CA 61.267 61.267 58.676 2.591 RESID 63 (C): CB 40.768 40.768 28.901 11.867 RESID 63 (C): H 8.359 8.359 8.166 0.193 RESID 64 (R): N 118.145 118.145 119.701 -1.556 RESID 64 (R): HA 4.166 4.166 4.703 -0.537 RESID 64 (R): C 173.077 173.077 174.897 -1.820 RESID 64 (R): CA 55.980 55.980 55.393 0.587 RESID 64 (R): CB 30.459 30.459 32.528 -2.069 RESID 64 (R): H 8.496 8.496 8.745 -0.249 RESID 65 (N): N 122.302 122.302 118.864 3.438 RESID 65 (N): HA 4.734 4.734 5.316 -0.582 RESID 65 (N): C 175.117 175.117 174.405 0.712 RESID 65 (N): CA 52.112 52.112 51.586 0.526 RESID 65 (N): CB 38.367 38.367 39.997 -1.630 RESID 65 (N): H 8.691 8.691 9.082 -0.391 RESID 67 (P): HA 4.483 4.483 4.291 0.192 RESID 67 (P): C 172.228 172.228 176.743 -4.515 RESID 67 (P): CA 61.666 61.666 63.376 -1.710 RESID 67 (P): CB 32.487 32.487 31.812 0.675 RESID 68 (D): N 118.184 118.184 119.128 -0.944 RESID 68 (D): HA 4.642 4.642 4.427 0.215 RESID 68 (D): C 173.951 173.951 174.468 -0.517 RESID 68 (D): CA 53.179 53.179 54.353 -1.174 RESID 68 (D): CB 40.499 40.499 39.917 0.582 RESID 68 (D): H 8.201 8.201 7.758 0.443 RESID 69 (P): HA 4.236 4.236 4.469 -0.233 RESID 69 (P): C 172.350 172.350 177.503 -5.153 RESID 69 (P): CA 61.911 61.911 62.336 -0.425 RESID 69 (P): CB 31.235 31.235 33.082 -1.847 RESID 70 (V): N 125.745 125.745 121.029 4.716 RESID 70 (V): HA 3.659 3.659 3.660 -0.001 RESID 70 (V): C 171.231 171.231 177.733 -6.502 RESID 70 (V): CA 64.664 64.664 64.930 -0.266 RESID 70 (V): CB 30.851 30.851 31.678 -0.827 RESID 70 (V): H 8.251 8.251 8.642 -0.391 RESID 71 (N): N 119.702 119.702 119.818 -0.116 RESID 71 (N): HA 4.001 4.001 4.483 -0.482 RESID 71 (N): C 176.167 176.167 176.107 0.060 RESID 71 (N): CA 55.520 55.520 54.726 0.794 RESID 71 (N): CB 36.242 36.242 38.735 -2.493 RESID 71 (N): H 8.994 8.994 8.470 0.524 RESID 72 (G): N 104.254 104.254 106.032 -1.778 RESID 72 (G): C 177.732 177.732 173.283 4.449 RESID 72 (G): CA 47.098 47.098 44.837 2.261 RESID 72 (G): H 7.637 7.637 8.125 -0.488 RESID 73 (M): N 116.529 116.529 121.089 -4.560 RESID 73 (M): HA 4.887 4.887 4.750 0.137 RESID 73 (M): C 175.128 175.128 173.806 1.322 RESID 73 (M): CA 54.890 54.890 54.905 -0.015 RESID 73 (M): CB 36.837 36.837 33.617 3.220 RESID 73 (M): H 8.819 8.819 7.758 1.061 RESID 74 (V): N 122.511 122.511 126.140 -3.629 RESID 74 (V): HA 4.603 4.603 4.731 -0.128 RESID 74 (V): C 176.573 176.573 174.155 2.418 RESID 74 (V): CA 59.009 59.009 59.016 -0.007 RESID 74 (V): CB 34.502 34.502 34.487 0.015 RESID 74 (V): H 8.796 8.796 8.323 0.473 RESID 75 (H): N 125.200 125.200 126.048 -0.848 RESID 75 (H): HA 4.714 4.714 4.880 -0.166 RESID 75 (H): C 175.500 175.500 173.777 1.723 RESID 75 (H): CA 53.685 53.685 53.858 -0.172 RESID 75 (H): CB 29.008 29.008 33.123 -4.115 RESID 75 (H): H 8.977 8.977 8.472 0.505 RESID 76 (V): N 127.456 127.456 124.528 2.928 RESID 76 (V): HA 4.172 4.172 4.177 -0.005 RESID 76 (V): C 173.257 173.257 175.429 -2.172 RESID 76 (V): CA 62.198 62.198 61.093 1.105 RESID 76 (V): CB 31.340 31.340 31.699 -0.359 RESID 76 (V): H 8.926 8.926 8.704 0.222 RESID 77 (I): N 126.756 126.756 129.176 -2.420 RESID 77 (I): HA 4.151 4.151 3.810 0.341 RESID 77 (I): C 172.744 172.744 177.029 -4.285 RESID 77 (I): CA 62.934 62.934 63.967 -1.033 RESID 77 (I): CB 39.172 39.172 38.227 0.945 RESID 77 (I): H 7.978 7.978 8.506 -0.528 RESID 78 (K): N 123.427 123.427 116.647 6.780 RESID 78 (K): HA 4.577 4.577 4.512 0.065 RESID 78 (K): C 172.800 172.800 176.627 -3.827 RESID 78 (K): CA 55.383 55.383 56.185 -0.802 RESID 78 (K): CB 32.852 32.852 34.691 -1.839 RESID 78 (K): H 9.415 9.415 7.712 1.703 RESID 79 (G): N 108.777 108.777 107.196 1.581 RESID 79 (G): C 176.221 176.221 173.197 3.024 RESID 79 (G): CA 44.882 44.882 45.020 -0.138 RESID 79 (G): H 7.857 7.857 7.534 0.323 RESID 80 (I): N 109.131 109.131 117.994 -8.863 RESID 80 (I): HA 4.958 4.958 4.406 0.552 RESID 80 (I): C 174.883 174.883 176.354 -1.471 RESID 80 (I): CA 60.657 60.657 62.387 -1.730 RESID 80 (I): CB 38.711 38.711 38.008 0.703 RESID 80 (I): H 8.076 8.076 8.417 -0.341 RESID 81 (Q): N 116.732 116.732 117.654 -0.922 RESID 81 (Q): HA 4.666 4.666 4.154 0.512 RESID 81 (Q): C 172.989 172.989 175.737 -2.748 RESID 81 (Q): CA 55.501 55.501 55.712 -0.211 RESID 81 (Q): CB 30.674 30.674 29.481 1.193 RESID 81 (Q): H 7.682 7.682 7.588 0.094 RESID 82 (F): N 119.773 119.773 120.502 -0.729 RESID 82 (F): HA 3.880 3.880 4.159 -0.279 RESID 82 (F): C 173.680 173.680 177.034 -3.354 RESID 82 (F): CA 58.685 58.685 59.128 -0.443 RESID 82 (F): CB 40.119 40.119 39.191 0.928 RESID 82 (F): H 8.615 8.615 8.686 -0.071 RESID 83 (G): N 119.507 119.507 116.217 3.290 RESID 83 (G): C 174.662 174.662 174.169 0.493 RESID 83 (G): CA 44.491 44.491 44.815 -0.324 RESID 83 (G): H 9.086 9.086 8.723 0.363 RESID 84 (S): N 118.128 118.128 116.811 1.317 RESID 84 (S): HA 4.415 4.415 4.706 -0.291 RESID 84 (S): C 177.247 177.247 172.914 4.333 RESID 84 (S): CA 60.111 60.111 58.007 2.104 RESID 84 (S): CB 64.281 64.281 65.070 -0.789 RESID 84 (S): H 8.573 8.573 7.642 0.931 RESID 85 (Q): N 119.913 119.913 119.902 0.011 RESID 85 (Q): HA 5.819 5.819 5.713 0.106 RESID 85 (Q): C 172.795 172.795 174.319 -1.524 RESID 85 (Q): CA 54.165 54.165 54.541 -0.376 RESID 85 (Q): CB 32.744 32.744 33.117 -0.373 RESID 85 (Q): H 8.211 8.211 8.384 -0.173 RESID 86 (I): N 119.724 119.724 117.043 2.681 RESID 86 (I): HA 4.757 4.757 5.201 -0.444 RESID 86 (I): C 174.969 174.969 173.519 1.450 RESID 86 (I): CA 59.827 59.827 58.528 1.299 RESID 86 (I): CB 40.794 40.794 42.017 -1.224 RESID 86 (I): H 9.215 9.215 8.969 0.246 RESID 87 (K): N 117.135 117.135 119.656 -2.521 RESID 87 (K): HA 5.235 5.235 5.052 0.183 RESID 87 (K): C 174.599 174.599 175.514 -0.915 RESID 87 (K): CA 53.713 53.713 54.060 -0.347 RESID 87 (K): CB 36.827 36.827 34.967 1.860 RESID 87 (K): H 7.600 7.600 8.727 -1.127 RESID 88 (Y): N 119.004 119.004 125.424 -6.420 RESID 88 (Y): HA 5.422 5.422 4.723 0.699 RESID 88 (Y): C 174.407 174.407 174.869 -0.462 RESID 88 (Y): CA 56.935 56.935 57.329 -0.394 RESID 88 (Y): CB 43.959 43.959 39.079 4.880 RESID 88 (Y): H 8.601 8.601 9.359 -0.758 RESID 89 (S): N 113.228 113.228 117.743 -4.515 RESID 89 (S): HA 4.668 4.668 5.074 -0.406 RESID 89 (S): C 177.136 177.136 173.860 3.276 RESID 89 (S): CA 57.291 57.291 57.049 0.242 RESID 89 (S): CB 66.534 66.534 64.519 2.015 RESID 89 (S): H 9.007 9.007 7.707 1.300 RESID 90 (C): N 116.009 116.009 122.669 -6.660 RESID 90 (C): HA 5.421 5.421 4.256 1.165 RESID 90 (C): C 173.812 173.812 173.876 -0.064 RESID 90 (C): CA 53.084 53.084 58.937 -5.853 RESID 90 (C): CB 41.404 41.404 27.171 14.233 RESID 90 (C): H 8.806 8.806 8.131 0.675 RESID 91 (T): N 120.813 120.813 111.010 9.803 RESID 91 (T): HA 3.994 3.994 4.427 -0.433 RESID 91 (T): C 176.445 176.445 174.862 1.583 RESID 91 (T): CA 63.440 63.440 60.981 2.459 RESID 91 (T): CB 69.608 69.608 71.994 -2.386 RESID 91 (T): H 8.737 8.737 6.540 2.197 RESID 92 (K): N 124.963 124.963 124.655 0.308 RESID 92 (K): HA 4.104 4.104 4.281 -0.177 RESID 92 (K): C 172.310 172.310 178.099 -5.789 RESID 92 (K): CA 58.887 58.887 58.013 0.874 RESID 92 (K): CB 32.139 32.139 32.840 -0.702 RESID 92 (K): H 8.325 8.325 8.569 -0.244 RESID 93 (G): N 113.608 113.608 108.178 5.430 RESID 93 (G): C 175.127 175.127 173.083 2.044 RESID 93 (G): CA 44.711 44.711 44.467 0.244 RESID 93 (G): H 8.827 8.827 8.057 0.770 RESID 94 (Y): N 119.900 119.900 121.200 -1.300 RESID 94 (Y): HA 4.642 4.642 4.783 -0.141 RESID 94 (Y): C 174.548 174.548 173.097 1.451 RESID 94 (Y): CA 57.158 57.158 56.488 0.670 RESID 94 (Y): CB 40.194 40.194 39.757 0.437 RESID 94 (Y): H 8.281 8.281 7.564 0.717 RESID 95 (R): N 122.431 122.431 119.847 2.584 RESID 95 (R): HA 4.528 4.528 4.202 0.326 RESID 95 (R): C 175.179 175.179 173.675 1.504 RESID 95 (R): CA 54.553 54.553 54.499 0.054 RESID 95 (R): CB 32.201 32.201 32.807 -0.606 RESID 95 (R): H 9.608 9.608 8.208 1.400 RESID 96 (L): N 125.652 125.652 123.791 1.861 RESID 96 (L): HA 4.662 4.662 4.660 0.002 RESID 96 (L): C 172.420 172.420 176.197 -3.777 RESID 96 (L): CA 56.503 56.503 53.734 2.769 RESID 96 (L): CB 42.806 42.806 44.104 -1.298 RESID 96 (L): H 8.231 8.231 8.382 -0.151 RESID 97 (I): N 131.597 131.597 125.296 6.301 RESID 97 (I): HA 4.240 4.240 3.886 0.354 RESID 97 (I): C 174.158 174.158 176.786 -2.628 RESID 97 (I): CA 61.169 61.169 61.802 -0.633 RESID 97 (I): CB 37.803 37.803 37.788 0.015 RESID 97 (I): H 9.661 9.661 8.616 1.045 RESID 98 (G): N 116.731 116.731 107.237 9.494 RESID 98 (G): C 176.923 176.923 173.968 2.955 RESID 98 (G): CA 43.064 43.064 44.004 -0.940 RESID 98 (G): H 8.465 8.465 7.675 0.790 RESID 99 (S): N 116.632 116.632 115.785 0.847 RESID 99 (S): HA 4.509 4.509 4.477 0.032 RESID 99 (S): C 175.013 175.013 175.029 -0.016 RESID 99 (S): CA 58.328 58.328 58.050 0.278 RESID 99 (S): CB 63.996 63.996 62.596 1.400 RESID 99 (S): H 8.759 8.759 8.529 0.230 RESID 100 (S): N 116.696 116.696 123.036 -6.340 RESID 100 (S): HA 4.447 4.447 4.327 0.120 RESID 100 (S): C 175.403 175.403 174.016 1.387 RESID 100 (S): CA 59.209 59.209 60.928 -1.719 RESID 100 (S): CB 64.035 64.035 63.886 0.149 RESID 100 (S): H 8.617 8.617 7.959 0.658 RESID 101 (S): N 115.247 115.247 114.975 0.272 RESID 101 (S): HA 5.346 5.346 5.321 0.025 RESID 101 (S): C 176.888 176.888 173.913 2.975 RESID 101 (S): CA 57.021 57.021 55.993 1.028 RESID 101 (S): CB 66.391 66.391 64.044 2.347 RESID 101 (S): H 7.952 7.952 7.768 0.184 RESID 102 (A): N 121.438 121.438 128.841 -7.403 RESID 102 (A): HA 5.087 5.087 5.174 -0.087 RESID 102 (A): C 173.807 173.807 177.360 -3.553 RESID 102 (A): CA 51.823 51.823 51.740 0.083 RESID 102 (A): CB 24.071 24.071 20.022 4.049 RESID 102 (A): H 8.286 8.286 8.522 -0.236 RESID 103 (T): N 118.007 118.007 119.592 -1.585 RESID 103 (T): HA 5.560 5.560 5.249 0.311 RESID 103 (T): C 176.159 176.159 173.748 2.411 RESID 103 (T): CA 61.342 61.342 62.113 -0.771 RESID 103 (T): CB 71.171 71.171 71.349 -0.178 RESID 103 (T): H 9.636 9.636 9.150 0.486 RESID 104 (C): N 127.602 127.602 129.153 -1.551 RESID 104 (C): HA 4.366 4.366 5.087 -0.721 RESID 104 (C): C 174.892 174.892 173.496 1.396 RESID 104 (C): CA 55.479 55.479 56.960 -1.481 RESID 104 (C): CB 39.185 39.185 26.651 12.534 RESID 104 (C): H 8.338 8.338 8.342 -0.004 RESID 105 (I): N 126.775 126.775 123.677 3.098 RESID 105 (I): HA 4.909 4.909 5.205 -0.296 RESID 105 (I): C 174.390 174.390 173.689 0.701 RESID 105 (I): CA 60.221 60.221 59.136 1.085 RESID 105 (I): CB 42.522 42.522 41.847 0.675 RESID 105 (I): H 9.375 9.375 9.151 0.224 RESID 106 (I): N 118.256 118.256 120.997 -2.741 RESID 106 (I): HA 4.070 4.070 4.103 -0.033 RESID 106 (I): C 172.560 172.560 177.117 -4.557 RESID 106 (I): CA 61.889 61.889 60.163 1.726 RESID 106 (I): CB 39.685 39.685 35.554 4.131 RESID 106 (I): H 8.041 8.041 8.539 -0.498 RESID 107 (S): N 120.167 120.167 122.947 -2.780 RESID 107 (S): HA 4.376 4.376 4.460 -0.084 RESID 107 (S): C 174.594 174.594 175.069 -0.475 RESID 107 (S): CA 57.111 57.111 58.992 -1.881 RESID 107 (S): CB 63.835 63.835 64.628 -0.793 RESID 107 (S): H 8.013 8.013 8.953 -0.940 RESID 108 (G): N 119.089 119.089 110.873 8.216 RESID 108 (G): C 174.665 174.665 173.359 1.306 RESID 108 (G): CA 47.488 47.488 45.438 2.050 RESID 108 (G): H 9.116 9.116 7.592 1.524 RESID 109 (D): N 127.143 127.143 121.255 5.888 RESID 109 (D): HA 4.761 4.761 4.612 0.149 RESID 109 (D): C 173.724 173.724 175.911 -2.187 RESID 109 (D): CA 53.723 53.723 53.958 -0.235 RESID 109 (D): CB 41.232 41.232 41.217 0.015 RESID 109 (D): H 8.845 8.845 8.229 0.616 RESID 110 (T): N 115.044 115.044 113.268 1.776 RESID 110 (T): HA 4.663 4.663 4.516 0.147 RESID 110 (T): C 175.636 175.636 172.139 3.497 RESID 110 (T): CA 58.612 58.612 60.671 -2.059 RESID 110 (T): CB 71.146 71.146 70.447 0.700 RESID 110 (T): H 8.134 8.134 7.276 0.858 RESID 111 (V): N 115.728 115.728 119.196 -3.468 RESID 111 (V): HA 5.315 5.315 5.112 0.203 RESID 111 (V): C 174.752 174.752 174.402 0.350 RESID 111 (V): CA 58.641 58.641 59.623 -0.982 RESID 111 (V): CB 33.824 33.824 33.583 0.241 RESID 111 (V): H 8.310 8.310 8.498 -0.188 RESID 112 (I): N 117.116 117.116 119.295 -2.179 RESID 112 (I): HA 4.506 4.506 4.732 -0.226 RESID 112 (I): C 174.637 174.637 174.356 0.281 RESID 112 (I): CA 59.495 59.495 58.533 0.962 RESID 112 (I): CB 43.191 43.191 41.692 1.499 RESID 112 (I): H 8.945 8.945 8.445 0.500 RESID 113 (W): N 121.755 121.755 122.016 -0.261 RESID 113 (W): HA 5.107 5.107 4.978 0.129 RESID 113 (W): C 170.413 170.413 176.955 -6.542 RESID 113 (W): CA 56.377 56.377 56.380 -0.004 RESID 113 (W): CB 30.296 30.296 31.131 -0.835 RESID 113 (W): H 7.567 7.567 8.478 -0.911 RESID 114 (D): N 123.286 123.286 119.458 3.828 RESID 114 (D): HA 4.207 4.207 4.543 -0.336 RESID 114 (D): C 174.083 174.083 176.265 -2.182 RESID 114 (D): CA 55.401 55.401 54.363 1.038 RESID 114 (D): CB 40.149 40.149 41.190 -1.041 RESID 114 (D): H 9.451 9.451 8.592 0.859 RESID 115 (Q): N 116.139 116.139 119.652 -3.513 RESID 115 (Q): HA 4.745 4.745 4.186 0.559 RESID 115 (Q): C 173.639 173.639 176.185 -2.546 RESID 115 (Q): CA 53.183 53.183 56.794 -3.611 RESID 115 (Q): CB 32.323 32.323 28.785 3.538 RESID 115 (Q): H 7.305 7.305 8.093 -0.788 RESID 116 (E): N 120.881 120.881 123.752 -2.871 RESID 116 (E): HA 4.330 4.330 4.262 0.068 RESID 116 (E): C 173.578 173.578 176.829 -3.251 RESID 116 (E): CA 55.157 55.157 58.199 -3.042 RESID 116 (E): CB 30.215 30.215 29.928 0.287 RESID 116 (E): H 8.615 8.615 8.730 -0.115 RESID 117 (T): N 119.889 119.889 110.996 8.893 RESID 117 (T): HA 3.609 3.609 4.355 -0.746 RESID 117 (T): C 176.699 176.699 171.693 5.006 RESID 117 (T): CA 61.757 61.757 60.218 1.539 RESID 117 (T): CB 69.799 69.799 69.775 0.025 RESID 117 (T): H 8.075 8.075 7.476 0.599 RESID 118 (P): HA 4.532 4.532 4.308 0.224 RESID 118 (P): C 175.300 175.300 175.830 -0.530 RESID 118 (P): CA 62.360 62.360 62.768 -0.408 RESID 118 (P): CB 32.888 32.888 32.041 0.847 RESID 119 (I): N 114.729 114.729 121.354 -6.625 RESID 119 (I): HA 4.287 4.287 4.265 0.022 RESID 119 (I): C 174.748 174.748 174.767 -0.019 RESID 119 (I): CA 59.242 59.242 60.597 -1.355 RESID 119 (I): CB 41.184 41.184 41.672 -0.488 RESID 119 (I): H 7.874 7.874 7.888 -0.014 RESID 120 (C): N 123.444 123.444 126.168 -2.724 RESID 120 (C): HA 5.550 5.550 4.899 0.651 RESID 120 (C): C 175.583 175.583 175.127 0.456 RESID 120 (C): CA 53.694 53.694 58.314 -4.620 RESID 120 (C): CB 41.450 41.450 28.730 12.720 RESID 120 (C): H 8.583 8.583 8.537 0.046 RESID 121 (D): N 124.459 124.459 125.469 -1.010 RESID 121 (D): HA 5.307 5.307 4.442 0.865 RESID 121 (D): C 174.495 174.495 176.346 -1.851 RESID 121 (D): CA 52.217 52.217 55.330 -3.113 RESID 121 (D): CB 44.403 44.403 41.420 2.983 RESID 121 (D): H 9.309 9.309 9.073 0.236 N HA C CA CB H RESID 3 (N): 3.849 0.566 0.712 -0.996 2.524 0.283 RESID 4 (A): 4.235 -0.226 -2.614 -0.604 -1.748 0.446 RESID 5 (P): ----- -0.705 -3.970 -1.693 -0.563 ----- RESID 6 (E): 7.295 -0.224 -1.551 0.141 0.954 0.261 RESID 7 (W): 1.921 -0.840 -0.750 2.482 -1.068 0.148 RESID 8 (L): -5.648 0.239 ----- -0.099 -1.071 0.002 RESID 9 (P): ----- -0.013 -3.956 -0.818 0.195 ----- RESID 10 (F): -7.632 -0.649 0.247 -3.128 2.419 -1.853 RESID 11 (A): 2.346 -0.303 0.145 1.203 2.628 -0.904 RESID 12 (R): -4.143 -0.059 5.008 ----- 1.681 1.029 RESID 13 (P): ----- -0.934 -6.943 -0.551 -0.423 ----- RESID 14 (T): -2.536 -0.078 -1.769 -1.844 -0.716 -0.239 RESID 15 (Q): 1.379 0.068 -1.797 -2.415 2.199 -0.596 RESID 16 (L): 6.165 0.147 -4.639 -0.370 0.128 1.249 RESID 17 (T): 3.798 0.725 0.689 -4.798 1.263 0.647 RESID 18 (D): 5.847 -0.130 -2.669 -1.530 -1.744 0.540 RESID 19 (E): 2.030 -0.306 -3.481 -0.805 -1.791 0.268 RESID 20 (F): 4.032 0.582 0.431 -3.995 2.312 0.116 RESID 21 (E): -1.884 0.371 -0.019 -0.913 -0.646 -0.688 RESID 22 (F): -0.355 0.042 3.528 0.101 0.075 0.627 RESID 23 (P): ----- -0.114 -5.800 0.169 0.341 ----- RESID 24 (I): 1.826 -0.475 -5.485 1.122 -0.382 -0.337 RESID 25 (G): 0.836 ----- 1.054 -0.473 ----- 0.536 RESID 26 (T): -0.496 -0.557 3.322 4.130 -0.462 0.330 RESID 27 (Y): -0.979 1.229 -1.579 -2.287 1.302 -0.265 RESID 28 (L): -2.773 0.140 -3.167 0.029 0.560 1.144 RESID 29 (N): 1.613 0.177 0.813 1.700 0.710 -0.065 RESID 30 (Y): 2.946 0.061 -0.333 -0.335 4.154 1.453 RESID 31 (E): -8.075 0.056 -0.789 -1.716 -1.196 0.095 RESID 32 (C): -1.491 0.042 -1.549 -4.726 10.364 0.823 RESID 33 (R): -1.408 ----- 1.320 -0.256 -0.441 -0.894 RESID 34 (P): ----- -0.215 ----- 1.569 1.240 ----- RESID 35 (G): 3.265 ----- 3.700 -1.097 ----- 0.078 RESID 36 (Y): -1.910 0.519 -2.360 -1.319 2.418 0.474 RESID 37 (S): -2.743 0.571 -0.158 -3.257 1.953 1.590 RESID 38 (G): 3.688 ----- 1.585 0.566 ----- 0.532 RESID 39 (R): 2.285 0.101 0.410 2.298 0.097 -0.126 RESID 40 (P): ----- 0.165 -2.083 1.027 0.020 ----- RESID 41 (F): -2.783 0.421 3.273 -0.487 -0.928 -0.036 RESID 42 (S): -3.306 0.965 1.446 -1.349 2.403 1.150 RESID 43 (I): -2.741 0.692 -0.263 0.160 1.480 1.125 RESID 44 (I): -5.765 0.300 -2.255 0.744 1.914 0.928 RESID 45 (C): -1.166 -0.413 -0.362 -5.330 14.381 -0.782 RESID 46 (L): 6.794 -0.040 -4.607 -0.951 1.476 0.813 RESID 47 (K): -4.781 -0.472 -2.070 3.193 -1.438 0.208 RESID 48 (N): -7.200 0.201 ----- -0.538 -0.488 -0.847 RESID 49 (S): 4.011 0.088 ----- 0.876 -1.491 0.109 RESID 50 (V): 1.060 0.287 0.592 0.051 -0.680 -0.523 RESID 51 (W): 0.835 0.278 -7.335 -1.081 0.503 -0.061 RESID 52 (T): 1.420 0.530 0.245 -2.471 1.482 0.651 RESID 53 (G): -0.440 ----- 1.629 0.749 ----- 0.602 RESID 54 (A): -2.174 -0.094 -4.624 -0.524 0.703 0.200 RESID 55 (K): -1.801 -0.350 -3.789 0.787 -0.111 -0.120 RESID 56 (D): -0.809 -0.400 -3.126 -0.462 -0.376 -0.302 RESID 57 (R): -1.491 -0.270 -4.541 -2.033 1.546 -0.669 RESID 58 (C): 0.554 0.886 2.069 -4.939 14.763 -0.476 RESID 59 (R): 3.113 0.345 -1.405 -0.071 -0.737 0.486 RESID 60 (R): 1.782 -0.426 -2.959 1.744 0.196 0.586 RESID 61 (K): -0.504 -0.201 -2.213 2.458 1.002 0.336 RESID 62 (S): -4.072 0.288 0.267 -1.181 1.429 0.049 RESID 63 (C): 1.442 -0.473 1.638 2.591 11.867 0.193 RESID 64 (R): -1.556 -0.537 -1.820 0.587 -2.069 -0.249 RESID 65 (N): 3.438 -0.582 0.712 0.526 -1.630 -0.391 RESID 67 (P): ----- 0.192 -4.515 -1.710 0.675 ----- RESID 68 (D): -0.944 0.215 -0.517 -1.174 0.582 0.443 RESID 69 (P): ----- -0.233 -5.153 -0.425 -1.847 ----- RESID 70 (V): 4.716 -0.001 -6.502 -0.266 -0.827 -0.391 RESID 71 (N): -0.116 -0.482 0.060 0.794 -2.493 0.524 RESID 72 (G): -1.778 ----- 4.449 2.261 ----- -0.488 RESID 73 (M): -4.560 0.137 1.322 -0.015 3.220 1.061 RESID 74 (V): -3.629 -0.128 2.418 -0.007 0.015 0.473 RESID 75 (H): -0.848 -0.166 1.723 -0.172 -4.115 0.505 RESID 76 (V): 2.928 -0.005 -2.172 1.105 -0.359 0.222 RESID 77 (I): -2.420 0.341 -4.285 -1.033 0.945 -0.528 RESID 78 (K): 6.780 0.065 -3.827 -0.802 -1.839 1.703 RESID 79 (G): 1.581 ----- 3.024 -0.138 ----- 0.323 RESID 80 (I): -8.863 0.552 -1.471 -1.730 0.703 -0.341 RESID 81 (Q): -0.922 0.512 -2.748 -0.211 1.193 0.094 RESID 82 (F): -0.729 -0.279 -3.354 -0.443 0.928 -0.071 RESID 83 (G): 3.290 ----- 0.493 -0.324 ----- 0.363 RESID 84 (S): 1.317 -0.291 4.333 2.104 -0.789 0.931 RESID 85 (Q): 0.011 0.106 -1.524 -0.376 -0.373 -0.173 RESID 86 (I): 2.681 -0.444 1.450 1.299 -1.224 0.246 RESID 87 (K): -2.521 0.183 -0.915 -0.347 1.860 -1.127 RESID 88 (Y): -6.420 0.699 -0.462 -0.394 4.880 -0.758 RESID 89 (S): -4.515 -0.406 3.276 0.242 2.015 1.300 RESID 90 (C): -6.660 1.165 -0.064 -5.853 14.233 0.675 RESID 91 (T): 9.803 -0.433 1.583 2.459 -2.386 2.197 RESID 92 (K): 0.308 -0.177 -5.789 0.874 -0.702 -0.244 RESID 93 (G): 5.430 ----- 2.044 0.244 ----- 0.770 RESID 94 (Y): -1.300 -0.141 1.451 0.670 0.437 0.717 RESID 95 (R): 2.584 0.326 1.504 0.054 -0.606 1.400 RESID 96 (L): 1.861 0.002 -3.777 2.769 -1.298 -0.151 RESID 97 (I): 6.301 0.354 -2.628 -0.633 0.015 1.045 RESID 98 (G): 9.494 ----- 2.955 -0.940 ----- 0.790 RESID 99 (S): 0.847 0.032 -0.016 0.278 1.400 0.230 RESID 100 (S): -6.340 0.120 1.387 -1.719 0.149 0.658 RESID 101 (S): 0.272 0.025 2.975 1.028 2.347 0.184 RESID 102 (A): -7.403 -0.087 -3.553 0.083 4.049 -0.236 RESID 103 (T): -1.585 0.311 2.411 -0.771 -0.178 0.486 RESID 104 (C): -1.551 -0.721 1.396 -1.481 12.534 -0.004 RESID 105 (I): 3.098 -0.296 0.701 1.085 0.675 0.224 RESID 106 (I): -2.741 -0.033 -4.557 1.726 4.131 -0.498 RESID 107 (S): -2.780 -0.084 -0.475 -1.881 -0.793 -0.940 RESID 108 (G): 8.216 ----- 1.306 2.050 ----- 1.524 RESID 109 (D): 5.888 0.149 -2.187 -0.235 0.015 0.616 RESID 110 (T): 1.776 0.147 3.497 -2.059 0.700 0.858 RESID 111 (V): -3.468 0.203 0.350 -0.982 0.241 -0.188 RESID 112 (I): -2.179 -0.226 0.281 0.962 1.499 0.500 RESID 113 (W): -0.261 0.129 -6.542 -0.004 -0.835 -0.911 RESID 114 (D): 3.828 -0.336 -2.182 1.038 -1.041 0.859 RESID 115 (Q): -3.513 0.559 -2.546 -3.611 3.538 -0.788 RESID 116 (E): -2.871 0.068 -3.251 -3.042 0.287 -0.115 RESID 117 (T): 8.893 -0.746 5.006 1.539 0.025 0.599 RESID 118 (P): ----- 0.224 -0.530 -0.408 0.847 ----- RESID 119 (I): -6.625 0.022 -0.019 -1.355 -0.488 -0.014 RESID 120 (C): -2.724 0.651 0.456 -4.620 12.720 0.046 RESID 121 (D): -1.010 0.865 -1.851 -3.113 2.983 0.236 DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 110 Average Difference: -0.016 +/- 3.987 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 128 Average Difference: -0.052 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 2.878 ppm Count: 115 Average Difference: 0.790 +/- 2.780 ppm DATA CS_STAT_INFO CA RMS: 1.854 ppm Count: 118 Average Difference: 0.408 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 4.031 ppm Count: 109 Average Difference: -1.354 +/- 3.815 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 110 Average Difference: -0.230 +/- 0.677 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.204 -0.237 RESID 2 (C): HA 4.527 4.527 4.914 -0.387 RESID 2 (C): C 174.023 174.023 175.079 -1.056 RESID 2 (C): CA 58.972 58.972 57.766 1.206 RESID 2 (C): CB 45.059 45.059 27.628 17.430 RESID 2 (C): H 9.327 9.327 8.039 1.288 RESID 3 (N): N 119.722 119.722 117.738 1.984 RESID 3 (N): HA 5.249 5.249 4.613 0.636 RESID 3 (N): C 175.027 175.027 174.145 0.882 RESID 3 (N): CA 52.513 52.513 53.856 -1.343 RESID 3 (N): CB 39.643 39.643 37.667 1.976 RESID 3 (N): H 8.686 8.686 8.381 0.305 RESID 4 (A): N 122.403 122.403 118.943 3.460 RESID 4 (A): HA 4.429 4.429 4.731 -0.302 RESID 4 (A): C 173.517 173.517 176.245 -2.728 RESID 4 (A): CA 51.813 51.813 52.562 -0.750 RESID 4 (A): CB 16.987 16.987 18.477 -1.490 RESID 4 (A): H 8.401 8.401 8.261 0.140 RESID 5 (P): HA 3.908 3.908 4.207 -0.299 RESID 5 (P): C 172.806 172.806 176.666 -3.860 RESID 5 (P): CA 62.451 62.451 63.921 -1.470 RESID 5 (P): CB 31.552 31.552 32.054 -0.502 RESID 6 (E): N 121.296 121.296 115.215 6.081 RESID 6 (E): HA 4.191 4.191 4.411 -0.220 RESID 6 (E): C 172.835 172.835 174.247 -1.412 RESID 6 (E): CA 56.175 56.175 55.678 0.496 RESID 6 (E): CB 29.964 29.964 29.655 0.309 RESID 6 (E): H 8.443 8.443 7.881 0.562 RESID 7 (W): N 124.746 124.746 123.004 1.742 RESID 7 (W): HA 3.932 3.932 4.837 -0.905 RESID 7 (W): C 174.236 174.236 174.847 -0.611 RESID 7 (W): CA 59.912 59.912 57.055 2.857 RESID 7 (W): CB 29.033 29.033 29.830 -0.797 RESID 7 (W): H 8.674 8.674 8.457 0.217 RESID 8 (L): N 125.782 125.782 131.673 -5.891 RESID 8 (L): HA 4.556 4.556 4.356 0.200 RESID 8 (L): CA 49.965 49.965 50.118 -0.153 RESID 8 (L): CB 42.893 42.893 43.440 -0.547 RESID 8 (L): H 7.922 7.922 7.955 -0.033 RESID 9 (P): HA 3.598 3.598 3.679 -0.081 RESID 9 (P): C 172.961 172.961 177.868 -4.907 RESID 9 (P): CA 63.540 63.540 64.201 -0.661 RESID 9 (P): CB 31.437 31.437 31.372 0.066 RESID 10 (F): N 106.863 106.863 117.221 -10.358 RESID 10 (F): HA 3.609 3.609 4.057 -0.448 RESID 10 (F): C 175.535 175.535 175.580 -0.045 RESID 10 (F): CA 53.857 53.857 57.835 -3.978 RESID 10 (F): CB 40.775 40.775 37.692 3.083 RESID 10 (F): H 5.588 5.588 7.611 -2.023 RESID 11 (A): N 121.214 121.214 118.875 2.339 RESID 11 (A): HA 5.143 5.143 5.375 -0.232 RESID 11 (A): C 175.918 175.918 176.141 -0.223 RESID 11 (A): CA 51.868 51.868 50.644 1.224 RESID 11 (A): CB 24.730 24.730 21.374 3.356 RESID 11 (A): H 6.349 6.349 7.104 -0.755 RESID 12 (R): N 117.160 117.160 122.187 -5.027 RESID 12 (R): HA 4.697 4.697 4.703 -0.006 RESID 12 (R): C 178.499 178.499 173.401 5.098 RESID 12 (R): CB 30.865 30.865 30.460 0.405 RESID 12 (R): H 9.219 9.219 7.863 1.356 RESID 13 (P): HA 3.669 3.669 4.550 -0.881 RESID 13 (P): C 171.555 171.555 176.564 -5.009 RESID 13 (P): CA 61.381 61.381 62.333 -0.952 RESID 13 (P): CB 31.548 31.548 31.808 -0.260 RESID 14 (T): N 112.823 112.823 115.100 -2.277 RESID 14 (T): HA 3.905 3.905 4.226 -0.321 RESID 14 (T): C 174.364 174.364 175.063 -0.699 RESID 14 (T): CA 63.180 63.180 62.753 0.427 RESID 14 (T): CB 68.154 68.154 68.596 -0.442 RESID 14 (T): H 8.062 8.062 8.339 -0.277 RESID 15 (Q): N 119.736 119.736 116.880 2.856 RESID 15 (Q): HA 4.501 4.501 4.416 0.085 RESID 15 (Q): C 174.815 174.815 175.582 -0.767 RESID 15 (Q): CA 54.367 54.367 56.684 -2.317 RESID 15 (Q): CB 31.116 31.116 29.332 1.784 RESID 15 (Q): H 7.758 7.758 8.015 -0.257 RESID 16 (L): N 124.583 124.583 119.532 5.051 RESID 16 (L): HA 4.361 4.361 4.649 -0.288 RESID 16 (L): C 172.167 172.167 177.138 -4.971 RESID 16 (L): CA 55.297 55.297 55.273 0.024 RESID 16 (L): CB 42.034 42.034 41.877 0.157 RESID 16 (L): H 8.458 8.458 7.888 0.570 RESID 17 (T): N 116.730 116.730 112.605 4.125 RESID 17 (T): HA 4.633 4.633 3.922 0.711 RESID 17 (T): C 175.703 175.703 175.415 0.288 RESID 17 (T): CA 60.358 60.358 64.915 -4.557 RESID 17 (T): CB 70.110 70.110 68.745 1.365 RESID 17 (T): H 8.325 8.325 8.155 0.170 RESID 18 (D): N 122.839 122.839 118.241 4.598 RESID 18 (D): HA 4.742 4.742 4.798 -0.056 RESID 18 (D): C 173.642 173.642 175.385 -1.743 RESID 18 (D): CA 53.213 53.213 54.038 -0.824 RESID 18 (D): CB 39.922 39.922 41.836 -1.914 RESID 18 (D): H 8.487 8.487 7.915 0.572 RESID 19 (E): N 120.523 120.523 119.275 1.248 RESID 19 (E): HA 4.073 4.073 4.495 -0.422 RESID 19 (E): C 174.249 174.249 175.973 -1.724 RESID 19 (E): CA 56.150 56.150 54.774 1.376 RESID 19 (E): CB 29.343 29.343 29.710 -0.367 RESID 19 (E): H 7.931 7.931 7.633 0.298 RESID 20 (F): N 118.500 118.500 120.394 -1.894 RESID 20 (F): HA 4.746 4.746 4.376 0.370 RESID 20 (F): C 174.885 174.885 176.435 -1.550 RESID 20 (F): CA 57.514 57.514 62.072 -4.558 RESID 20 (F): CB 40.483 40.483 39.662 0.821 RESID 20 (F): H 8.279 8.279 8.257 0.022 RESID 21 (E): N 117.080 117.080 118.869 -1.789 RESID 21 (E): HA 5.010 5.010 4.765 0.245 RESID 21 (E): C 174.900 174.900 175.295 -0.395 RESID 21 (E): CA 54.273 54.273 55.504 -1.231 RESID 21 (E): CB 31.373 31.373 31.692 -0.319 RESID 21 (E): H 7.022 7.022 8.069 -1.047 RESID 22 (F): N 119.655 119.655 121.090 -1.435 RESID 22 (F): HA 4.969 4.969 4.912 0.057 RESID 22 (F): C 176.708 176.708 173.293 3.415 RESID 22 (F): CA 54.776 54.776 55.176 -0.400 RESID 22 (F): CB 41.746 41.746 42.548 -0.802 RESID 22 (F): H 8.974 8.974 8.574 0.400 RESID 23 (P): HA 4.588 4.588 4.472 0.116 RESID 23 (P): C 171.163 171.163 176.585 -5.422 RESID 23 (P): CA 62.417 62.417 62.405 0.012 RESID 23 (P): CB 32.655 32.655 32.293 0.362 RESID 24 (I): N 123.238 123.238 120.725 2.513 RESID 24 (I): HA 3.410 3.410 3.858 -0.448 RESID 24 (I): C 172.283 172.283 177.401 -5.118 RESID 24 (I): CA 64.046 64.046 62.819 1.227 RESID 24 (I): CB 37.449 37.449 37.606 -0.157 RESID 24 (I): H 8.199 8.199 8.408 -0.209 RESID 25 (G): N 115.962 115.962 114.701 1.261 RESID 25 (G): C 174.927 174.927 174.380 0.547 RESID 25 (G): CA 44.423 44.423 45.062 -0.639 RESID 25 (G): H 9.061 9.061 8.577 0.484 RESID 26 (T): N 117.152 117.152 117.742 -0.590 RESID 26 (T): HA 4.081 4.081 4.711 -0.630 RESID 26 (T): C 176.723 176.723 173.229 3.494 RESID 26 (T): CA 65.711 65.711 62.006 3.705 RESID 26 (T): CB 70.084 70.084 70.712 -0.628 RESID 26 (T): H 7.704 7.704 7.475 0.229 RESID 27 (Y): N 125.094 125.094 125.341 -0.247 RESID 27 (Y): HA 5.792 5.792 4.937 0.855 RESID 27 (Y): C 173.835 173.835 175.762 -1.927 RESID 27 (Y): CA 55.863 55.863 57.481 -1.618 RESID 27 (Y): CB 40.876 40.876 39.655 1.221 RESID 27 (Y): H 8.542 8.542 8.837 -0.295 RESID 28 (L): N 120.714 120.714 124.796 -4.082 RESID 28 (L): HA 4.784 4.784 4.771 0.013 RESID 28 (L): C 172.808 172.808 176.270 -3.462 RESID 28 (L): CA 53.183 53.183 52.145 1.038 RESID 28 (L): CB 45.938 45.938 42.379 3.559 RESID 28 (L): H 9.000 9.000 8.061 0.939 RESID 29 (N): N 121.617 121.617 121.438 0.179 RESID 29 (N): HA 4.900 4.900 4.554 0.346 RESID 29 (N): C 174.783 174.783 174.212 0.571 RESID 29 (N): CA 54.232 54.232 52.847 1.385 RESID 29 (N): CB 39.191 39.191 38.593 0.598 RESID 29 (N): H 8.544 8.544 8.994 -0.450 RESID 30 (Y): N 126.738 126.738 125.822 0.916 RESID 30 (Y): HA 4.686 4.686 4.556 0.130 RESID 30 (Y): C 174.911 174.911 174.002 0.909 RESID 30 (Y): CA 56.901 56.901 57.513 -0.612 RESID 30 (Y): CB 44.842 44.842 40.786 4.056 RESID 30 (Y): H 9.324 9.324 7.732 1.592 RESID 31 (E): N 114.116 114.116 119.741 -5.625 RESID 31 (E): HA 4.710 4.710 4.591 0.119 RESID 31 (E): C 173.694 173.694 174.448 -0.754 RESID 31 (E): CA 53.119 53.119 53.989 -0.870 RESID 31 (E): CB 32.626 32.626 32.763 -0.137 RESID 31 (E): H 8.553 8.553 8.085 0.468 RESID 32 (C): N 121.086 121.086 120.806 0.280 RESID 32 (C): HA 5.051 5.051 4.743 0.308 RESID 32 (C): C 173.553 173.553 175.970 -2.417 RESID 32 (C): CA 54.480 54.480 58.922 -4.441 RESID 32 (C): CB 37.487 37.487 27.440 10.047 RESID 32 (C): H 9.784 9.784 8.791 0.993 RESID 33 (R): N 123.418 123.418 123.165 0.253 RESID 33 (R): C 176.822 176.822 174.489 2.333 RESID 33 (R): CA 56.311 56.311 56.000 0.311 RESID 33 (R): CB 29.343 29.343 29.929 -0.586 RESID 33 (R): H 7.898 7.898 8.366 -0.468 RESID 34 (P): HA 4.380 4.380 4.393 -0.013 RESID 34 (P): CA 64.055 64.055 63.928 0.127 RESID 34 (P): CB 31.335 31.335 31.840 -0.505 RESID 35 (G): N 111.039 111.039 109.298 1.741 RESID 35 (G): C 177.546 177.546 173.767 3.779 RESID 35 (G): CA 43.899 43.899 44.831 -0.932 RESID 35 (G): H 8.378 8.378 8.443 -0.065 RESID 36 (Y): N 116.682 116.682 118.936 -2.254 RESID 36 (Y): HA 5.021 5.021 4.677 0.344 RESID 36 (Y): C 174.005 174.005 176.393 -2.388 RESID 36 (Y): CA 56.495 56.495 56.615 -0.120 RESID 36 (Y): CB 40.981 40.981 39.303 1.678 RESID 36 (Y): H 8.175 8.175 7.417 0.758 RESID 37 (S): N 115.855 115.855 121.330 -5.475 RESID 37 (S): HA 4.819 4.819 4.226 0.593 RESID 37 (S): C 175.442 175.442 176.309 -0.867 RESID 37 (S): CA 56.534 56.534 60.809 -4.275 RESID 37 (S): CB 65.642 65.642 63.126 2.516 RESID 37 (S): H 9.711 9.711 8.496 1.215 RESID 38 (G): N 113.435 113.435 108.481 4.954 RESID 38 (G): C 175.876 175.876 174.556 1.320 RESID 38 (G): CA 45.268 45.268 45.057 0.211 RESID 38 (G): H 8.288 8.288 8.349 -0.061 RESID 39 (R): N 124.199 124.199 119.712 4.487 RESID 39 (R): HA 4.739 4.739 4.151 0.588 RESID 39 (R): C 175.413 175.413 173.780 1.633 RESID 39 (R): CA 54.740 54.740 55.635 -0.895 RESID 39 (R): CB 29.634 29.634 28.508 1.127 RESID 39 (R): H 8.350 8.350 8.242 0.108 RESID 40 (P): HA 4.658 4.658 4.610 0.048 RESID 40 (P): C 173.702 173.702 176.417 -2.715 RESID 40 (P): CA 64.470 64.470 62.556 1.913 RESID 40 (P): CB 32.188 32.188 31.958 0.230 RESID 41 (F): N 118.388 118.388 122.883 -4.495 RESID 41 (F): HA 5.163 5.163 4.332 0.831 RESID 41 (F): C 176.886 176.886 175.422 1.464 RESID 41 (F): CA 55.566 55.566 60.645 -5.080 RESID 41 (F): CB 41.264 41.264 40.416 0.848 RESID 41 (F): H 8.017 8.017 8.474 -0.457 RESID 42 (S): N 114.056 114.056 110.375 3.681 RESID 42 (S): HA 5.771 5.771 4.858 0.913 RESID 42 (S): C 174.978 174.978 172.806 2.172 RESID 42 (S): CA 56.668 56.668 57.551 -0.883 RESID 42 (S): CB 66.152 66.152 66.312 -0.160 RESID 42 (S): H 8.540 8.540 7.809 0.731 RESID 43 (I): N 115.669 115.669 116.599 -0.930 RESID 43 (I): HA 5.065 5.065 4.711 0.354 RESID 43 (I): C 174.535 174.535 174.305 0.230 RESID 43 (I): CA 60.044 60.044 59.812 0.232 RESID 43 (I): CB 40.355 40.355 40.399 -0.044 RESID 43 (I): H 8.637 8.637 7.983 0.654 RESID 44 (I): N 120.215 120.215 121.163 -0.948 RESID 44 (I): HA 5.286 5.286 5.039 0.247 RESID 44 (I): C 174.033 174.033 177.113 -3.080 RESID 44 (I): CA 59.656 59.656 59.141 0.515 RESID 44 (I): CB 42.330 42.330 41.921 0.409 RESID 44 (I): H 8.687 8.687 7.907 0.780 RESID 45 (C): N 126.257 126.257 125.942 0.315 RESID 45 (C): HA 3.752 3.752 4.326 -0.574 RESID 45 (C): C 174.946 174.946 176.484 -1.538 RESID 45 (C): CA 55.066 55.066 59.174 -4.108 RESID 45 (C): CB 38.611 38.611 24.069 14.542 RESID 45 (C): H 7.993 7.993 8.791 -0.798 RESID 46 (L): N 132.514 132.514 121.650 10.864 RESID 46 (L): HA 4.416 4.416 3.980 0.436 RESID 46 (L): C 172.195 172.195 177.139 -4.944 RESID 46 (L): CA 54.344 54.344 57.265 -2.921 RESID 46 (L): CB 44.204 44.204 41.950 2.254 RESID 46 (L): H 8.826 8.826 8.057 0.769 RESID 47 (K): N 115.254 115.254 117.922 -2.668 RESID 47 (K): HA 3.988 3.988 4.319 -0.331 RESID 47 (K): C 173.781 173.781 176.340 -2.559 RESID 47 (K): CA 57.983 57.983 55.455 2.528 RESID 47 (K): CB 31.208 31.208 32.965 -1.757 RESID 47 (K): H 7.949 7.949 7.978 -0.029 RESID 48 (N): N 115.283 115.283 124.526 -9.243 RESID 48 (N): HA 4.536 4.536 4.329 0.207 RESID 48 (N): CA 53.540 53.540 54.367 -0.827 RESID 48 (N): CB 36.372 36.372 37.013 -0.641 RESID 48 (N): H 8.432 8.432 9.453 -1.021 RESID 49 (S): N 110.595 110.595 106.660 3.935 RESID 49 (S): HA 3.969 3.969 4.040 -0.071 RESID 49 (S): CA 59.790 59.790 59.916 -0.126 RESID 49 (S): CB 60.870 60.870 62.254 -1.384 RESID 49 (S): H 8.457 8.457 8.515 -0.058 RESID 50 (V): N 117.680 117.680 118.323 -0.643 RESID 50 (V): HA 4.333 4.333 3.952 0.381 RESID 50 (V): C 175.347 175.347 175.544 -0.197 RESID 50 (V): CA 59.884 59.884 63.276 -3.392 RESID 50 (V): CB 34.837 34.837 33.396 1.441 RESID 50 (V): H 6.840 6.840 7.569 -0.729 RESID 51 (W): N 123.510 123.510 116.215 7.295 RESID 51 (W): HA 5.322 5.322 5.390 -0.068 RESID 51 (W): C 170.736 170.736 177.023 -6.287 RESID 51 (W): CA 55.937 55.937 56.451 -0.514 RESID 51 (W): CB 30.791 30.791 33.053 -2.262 RESID 51 (W): H 8.310 8.310 7.799 0.511 RESID 52 (T): N 115.962 115.962 113.140 2.822 RESID 52 (T): HA 4.656 4.656 4.180 0.476 RESID 52 (T): C 175.780 175.780 175.202 0.578 RESID 52 (T): CA 61.376 61.376 63.515 -2.139 RESID 52 (T): CB 70.723 70.723 69.287 1.436 RESID 52 (T): H 9.026 9.026 8.730 0.296 RESID 53 (G): N 108.521 108.521 109.529 -1.008 RESID 53 (G): C 174.881 174.881 173.599 1.282 RESID 53 (G): CA 45.344 45.344 44.804 0.540 RESID 53 (G): H 8.292 8.292 7.615 0.677 RESID 54 (A): N 121.857 121.857 125.733 -3.876 RESID 54 (A): HA 4.153 4.153 4.111 0.042 RESID 54 (A): C 172.786 172.786 177.358 -4.572 RESID 54 (A): CA 51.697 51.697 52.209 -0.512 RESID 54 (A): CB 19.714 19.714 18.795 0.919 RESID 54 (A): H 8.443 8.443 8.518 -0.075 RESID 55 (K): N 118.318 118.318 120.131 -1.813 RESID 55 (K): HA 3.744 3.744 4.159 -0.415 RESID 55 (K): C 172.519 172.519 176.497 -3.978 RESID 55 (K): CA 57.944 57.944 57.212 0.732 RESID 55 (K): CB 32.632 32.632 32.818 -0.186 RESID 55 (K): H 7.612 7.612 7.710 -0.098 RESID 56 (D): N 119.214 119.214 118.879 0.335 RESID 56 (D): HA 4.117 4.117 4.423 -0.306 RESID 56 (D): C 173.700 173.700 176.719 -3.019 RESID 56 (D): CA 55.384 55.384 55.712 -0.328 RESID 56 (D): CB 39.170 39.170 39.392 -0.222 RESID 56 (D): H 8.555 8.555 8.885 -0.330 RESID 57 (R): N 116.006 116.006 117.529 -1.523 RESID 57 (R): HA 3.880 3.880 4.068 -0.188 RESID 57 (R): C 171.638 171.638 175.735 -4.097 RESID 57 (R): CA 55.927 55.927 59.003 -3.076 RESID 57 (R): CB 32.157 32.157 31.213 0.944 RESID 57 (R): H 7.352 7.352 7.985 -0.633 RESID 58 (C): N 115.000 115.000 113.896 1.104 RESID 58 (C): HA 5.574 5.574 4.641 0.933 RESID 58 (C): C 175.576 175.576 174.106 1.470 RESID 58 (C): CA 52.852 52.852 57.721 -4.869 RESID 58 (C): CB 43.576 43.576 28.584 14.992 RESID 58 (C): H 7.587 7.587 7.775 -0.188 RESID 59 (R): N 123.440 123.440 121.314 2.126 RESID 59 (R): HA 4.760 4.760 4.440 0.320 RESID 59 (R): C 173.566 173.566 175.155 -1.589 RESID 59 (R): CA 54.239 54.239 54.714 -0.475 RESID 59 (R): CB 32.802 32.802 32.111 0.691 RESID 59 (R): H 8.984 8.984 8.666 0.318 RESID 60 (R): N 125.644 125.644 125.915 -0.271 RESID 60 (R): HA 3.651 3.651 4.036 -0.385 RESID 60 (R): C 172.119 172.119 175.248 -3.129 RESID 60 (R): CA 58.298 58.298 56.256 2.042 RESID 60 (R): CB 31.268 31.268 31.282 -0.014 RESID 60 (R): H 9.163 9.163 8.597 0.566 RESID 61 (K): N 124.217 124.217 123.658 0.559 RESID 61 (K): HA 4.117 4.117 4.337 -0.220 RESID 61 (K): C 173.791 173.791 175.628 -1.837 RESID 61 (K): CA 57.198 57.198 55.018 2.180 RESID 61 (K): CB 35.214 35.214 33.902 1.312 RESID 61 (K): H 8.601 8.601 8.087 0.514 RESID 62 (S): N 114.120 114.120 115.982 -1.862 RESID 62 (S): HA 4.765 4.765 4.505 0.260 RESID 62 (S): C 175.019 175.019 174.734 0.285 RESID 62 (S): CA 58.227 58.227 58.919 -0.692 RESID 62 (S): CB 65.387 65.387 63.847 1.540 RESID 62 (S): H 8.494 8.494 8.396 0.098 RESID 63 (C): N 122.858 122.858 124.089 -1.231 RESID 63 (C): HA 4.068 4.068 4.593 -0.525 RESID 63 (C): C 176.076 176.076 174.415 1.661 RESID 63 (C): CA 61.267 61.267 58.617 2.650 RESID 63 (C): CB 40.768 40.768 28.509 12.259 RESID 63 (C): H 8.359 8.359 8.375 -0.016 RESID 64 (R): N 118.145 118.145 121.506 -3.361 RESID 64 (R): HA 4.166 4.166 4.743 -0.577 RESID 64 (R): C 173.077 173.077 174.823 -1.746 RESID 64 (R): CA 55.980 55.980 55.644 0.336 RESID 64 (R): CB 30.459 30.459 32.292 -1.833 RESID 64 (R): H 8.496 8.496 8.917 -0.421 RESID 65 (N): N 122.302 122.302 119.409 2.893 RESID 65 (N): HA 4.734 4.734 5.054 -0.320 RESID 65 (N): C 175.117 175.117 174.574 0.543 RESID 65 (N): CA 52.112 52.112 51.323 0.789 RESID 65 (N): CB 38.367 38.367 38.449 -0.082 RESID 65 (N): H 8.691 8.691 9.048 -0.357 RESID 67 (P): HA 4.483 4.483 4.247 0.236 RESID 67 (P): C 172.228 172.228 176.948 -4.720 RESID 67 (P): CA 61.666 61.666 63.562 -1.896 RESID 67 (P): CB 32.487 32.487 31.950 0.537 RESID 68 (D): N 118.184 118.184 117.093 1.091 RESID 68 (D): HA 4.642 4.642 4.403 0.239 RESID 68 (D): C 173.951 173.951 174.037 -0.086 RESID 68 (D): CA 53.179 53.179 55.206 -2.026 RESID 68 (D): CB 40.499 40.499 40.795 -0.296 RESID 68 (D): H 8.201 8.201 7.845 0.356 RESID 69 (P): HA 4.236 4.236 4.313 -0.077 RESID 69 (P): C 172.350 172.350 176.940 -4.590 RESID 69 (P): CA 61.911 61.911 62.613 -0.702 RESID 69 (P): CB 31.235 31.235 32.755 -1.520 RESID 70 (V): N 125.745 125.745 120.812 4.933 RESID 70 (V): HA 3.659 3.659 3.699 -0.040 RESID 70 (V): C 171.231 171.231 177.587 -6.356 RESID 70 (V): CA 64.664 64.664 64.817 -0.153 RESID 70 (V): CB 30.851 30.851 31.300 -0.450 RESID 70 (V): H 8.251 8.251 8.607 -0.356 RESID 71 (N): N 119.702 119.702 119.057 0.645 RESID 71 (N): HA 4.001 4.001 4.532 -0.531 RESID 71 (N): C 176.167 176.167 176.258 -0.091 RESID 71 (N): CA 55.520 55.520 54.425 1.095 RESID 71 (N): CB 36.242 36.242 39.134 -2.892 RESID 71 (N): H 8.994 8.994 8.287 0.707 RESID 72 (G): N 104.254 104.254 106.183 -1.929 RESID 72 (G): C 177.732 177.732 173.836 3.896 RESID 72 (G): CA 47.098 47.098 44.695 2.403 RESID 72 (G): H 7.637 7.637 8.362 -0.725 RESID 73 (M): N 116.529 116.529 121.862 -5.333 RESID 73 (M): HA 4.887 4.887 4.571 0.316 RESID 73 (M): C 175.128 175.128 174.441 0.687 RESID 73 (M): CA 54.890 54.890 55.428 -0.539 RESID 73 (M): CB 36.837 36.837 32.775 4.062 RESID 73 (M): H 8.819 8.819 7.960 0.859 RESID 74 (V): N 122.511 122.511 122.303 0.208 RESID 74 (V): HA 4.603 4.603 5.121 -0.518 RESID 74 (V): C 176.573 176.573 174.439 2.134 RESID 74 (V): CA 59.009 59.009 58.894 0.115 RESID 74 (V): CB 34.502 34.502 34.535 -0.033 RESID 74 (V): H 8.796 8.796 7.766 1.030 RESID 75 (H): N 125.200 125.200 127.985 -2.785 RESID 75 (H): HA 4.714 4.714 4.841 -0.127 RESID 75 (H): C 175.500 175.500 173.469 2.031 RESID 75 (H): CA 53.685 53.685 54.954 -1.269 RESID 75 (H): CB 29.008 29.008 32.858 -3.850 RESID 75 (H): H 8.977 8.977 8.240 0.737 RESID 76 (V): N 127.456 127.456 125.435 2.021 RESID 76 (V): HA 4.172 4.172 4.282 -0.110 RESID 76 (V): C 173.257 173.257 175.273 -2.016 RESID 76 (V): CA 62.198 62.198 61.033 1.165 RESID 76 (V): CB 31.340 31.340 32.601 -1.261 RESID 76 (V): H 8.926 8.926 8.654 0.272 RESID 77 (I): N 126.756 126.756 129.602 -2.846 RESID 77 (I): HA 4.151 4.151 3.898 0.253 RESID 77 (I): C 172.744 172.744 177.174 -4.430 RESID 77 (I): CA 62.934 62.934 63.919 -0.985 RESID 77 (I): CB 39.172 39.172 38.201 0.971 RESID 77 (I): H 7.978 7.978 8.258 -0.280 RESID 78 (K): N 123.427 123.427 118.783 4.644 RESID 78 (K): HA 4.577 4.577 4.391 0.186 RESID 78 (K): C 172.800 172.800 177.068 -4.268 RESID 78 (K): CA 55.383 55.383 55.877 -0.494 RESID 78 (K): CB 32.852 32.852 32.698 0.154 RESID 78 (K): H 9.415 9.415 8.210 1.205 RESID 79 (G): N 108.777 108.777 107.202 1.575 RESID 79 (G): C 176.221 176.221 174.488 1.733 RESID 79 (G): CA 44.882 44.882 44.934 -0.052 RESID 79 (G): H 7.857 7.857 8.318 -0.461 RESID 80 (I): N 109.131 109.131 117.516 -8.385 RESID 80 (I): HA 4.958 4.958 3.815 1.143 RESID 80 (I): C 174.883 174.883 174.376 0.507 RESID 80 (I): CA 60.657 60.657 61.493 -0.836 RESID 80 (I): CB 38.711 38.711 37.418 1.293 RESID 80 (I): H 8.076 8.076 7.877 0.199 RESID 81 (Q): N 116.732 116.732 122.630 -5.898 RESID 81 (Q): HA 4.666 4.666 4.617 0.049 RESID 81 (Q): C 172.989 172.989 174.061 -1.072 RESID 81 (Q): CA 55.501 55.501 54.540 0.961 RESID 81 (Q): CB 30.674 30.674 32.228 -1.554 RESID 81 (Q): H 7.682 7.682 7.901 -0.219 RESID 82 (F): N 119.773 119.773 123.560 -3.787 RESID 82 (F): HA 3.880 3.880 4.063 -0.183 RESID 82 (F): C 173.680 173.680 176.892 -3.212 RESID 82 (F): CA 58.685 58.685 59.455 -0.770 RESID 82 (F): CB 40.119 40.119 39.132 0.987 RESID 82 (F): H 8.615 8.615 8.210 0.405 RESID 83 (G): N 119.507 119.507 115.305 4.202 RESID 83 (G): C 174.662 174.662 173.789 0.873 RESID 83 (G): CA 44.491 44.491 44.384 0.107 RESID 83 (G): H 9.086 9.086 8.268 0.818 RESID 84 (S): N 118.128 118.128 116.592 1.536 RESID 84 (S): HA 4.415 4.415 4.452 -0.037 RESID 84 (S): C 177.247 177.247 173.417 3.830 RESID 84 (S): CA 60.111 60.111 59.226 0.885 RESID 84 (S): CB 64.281 64.281 64.721 -0.440 RESID 84 (S): H 8.573 8.573 7.954 0.619 RESID 85 (Q): N 119.913 119.913 126.549 -6.636 RESID 85 (Q): HA 5.819 5.819 5.852 -0.033 RESID 85 (Q): C 172.795 172.795 174.677 -1.882 RESID 85 (Q): CA 54.165 54.165 54.177 -0.012 RESID 85 (Q): CB 32.744 32.744 32.323 0.421 RESID 85 (Q): H 8.211 8.211 8.533 -0.322 RESID 86 (I): N 119.724 119.724 121.257 -1.533 RESID 86 (I): HA 4.757 4.757 5.016 -0.259 RESID 86 (I): C 174.969 174.969 173.269 1.700 RESID 86 (I): CA 59.827 59.827 58.129 1.698 RESID 86 (I): CB 40.794 40.794 41.834 -1.040 RESID 86 (I): H 9.215 9.215 8.392 0.823 RESID 87 (K): N 117.135 117.135 120.368 -3.233 RESID 87 (K): HA 5.235 5.235 5.112 0.123 RESID 87 (K): C 174.599 174.599 175.645 -1.046 RESID 87 (K): CA 53.713 53.713 53.718 -0.004 RESID 87 (K): CB 36.827 36.827 34.252 2.575 RESID 87 (K): H 7.600 7.600 8.608 -1.008 RESID 88 (Y): N 119.004 119.004 123.435 -4.431 RESID 88 (Y): HA 5.422 5.422 5.026 0.396 RESID 88 (Y): C 174.407 174.407 175.561 -1.154 RESID 88 (Y): CA 56.935 56.935 56.329 0.606 RESID 88 (Y): CB 43.959 43.959 38.040 5.919 RESID 88 (Y): H 8.601 8.601 9.228 -0.627 RESID 89 (S): N 113.228 113.228 116.459 -3.231 RESID 89 (S): HA 4.668 4.668 5.024 -0.356 RESID 89 (S): C 177.136 177.136 173.993 3.143 RESID 89 (S): CA 57.291 57.291 57.672 -0.381 RESID 89 (S): CB 66.534 66.534 65.462 1.072 RESID 89 (S): H 9.007 9.007 7.919 1.088 RESID 90 (C): N 116.009 116.009 117.651 -1.642 RESID 90 (C): HA 5.421 5.421 4.560 0.861 RESID 90 (C): C 173.812 173.812 173.517 0.295 RESID 90 (C): CA 53.084 53.084 58.953 -5.870 RESID 90 (C): CB 41.404 41.404 28.450 12.954 RESID 90 (C): H 8.806 8.806 8.244 0.562 RESID 91 (T): N 120.813 120.813 112.160 8.653 RESID 91 (T): HA 3.994 3.994 4.365 -0.371 RESID 91 (T): C 176.445 176.445 174.086 2.359 RESID 91 (T): CA 63.440 63.440 60.903 2.537 RESID 91 (T): CB 69.608 69.608 70.901 -1.293 RESID 91 (T): H 8.737 8.737 6.238 2.499 RESID 92 (K): N 124.963 124.963 121.708 3.255 RESID 92 (K): HA 4.104 4.104 4.236 -0.132 RESID 92 (K): C 172.310 172.310 178.072 -5.762 RESID 92 (K): CA 58.887 58.887 58.465 0.422 RESID 92 (K): CB 32.139 32.139 32.637 -0.498 RESID 92 (K): H 8.325 8.325 8.418 -0.093 RESID 93 (G): N 113.608 113.608 108.225 5.383 RESID 93 (G): C 175.127 175.127 173.173 1.954 RESID 93 (G): CA 44.711 44.711 44.381 0.330 RESID 93 (G): H 8.827 8.827 8.268 0.559 RESID 94 (Y): N 119.900 119.900 120.567 -0.667 RESID 94 (Y): HA 4.642 4.642 4.828 -0.186 RESID 94 (Y): C 174.548 174.548 173.207 1.341 RESID 94 (Y): CA 57.158 57.158 56.284 0.874 RESID 94 (Y): CB 40.194 40.194 40.487 -0.293 RESID 94 (Y): H 8.281 8.281 7.677 0.604 RESID 95 (R): N 122.431 122.431 120.010 2.421 RESID 95 (R): HA 4.528 4.528 4.070 0.458 RESID 95 (R): C 175.179 175.179 173.969 1.210 RESID 95 (R): CA 54.553 54.553 54.235 0.318 RESID 95 (R): CB 32.201 32.201 32.709 -0.508 RESID 95 (R): H 9.608 9.608 8.292 1.316 RESID 96 (L): N 125.652 125.652 123.451 2.201 RESID 96 (L): HA 4.662 4.662 4.593 0.069 RESID 96 (L): C 172.420 172.420 176.680 -4.260 RESID 96 (L): CA 56.503 56.503 54.010 2.493 RESID 96 (L): CB 42.806 42.806 43.532 -0.726 RESID 96 (L): H 8.231 8.231 8.216 0.015 RESID 97 (I): N 131.597 131.597 124.959 6.638 RESID 97 (I): HA 4.240 4.240 3.881 0.359 RESID 97 (I): C 174.158 174.158 176.812 -2.654 RESID 97 (I): CA 61.169 61.169 61.721 -0.552 RESID 97 (I): CB 37.803 37.803 37.884 -0.081 RESID 97 (I): H 9.661 9.661 8.477 1.184 RESID 98 (G): N 116.731 116.731 106.980 9.751 RESID 98 (G): C 176.923 176.923 173.881 3.042 RESID 98 (G): CA 43.064 43.064 43.703 -0.639 RESID 98 (G): H 8.465 8.465 7.837 0.628 RESID 99 (S): N 116.632 116.632 116.832 -0.200 RESID 99 (S): HA 4.509 4.509 4.510 -0.001 RESID 99 (S): C 175.013 175.013 174.203 0.810 RESID 99 (S): CA 58.328 58.328 58.770 -0.442 RESID 99 (S): CB 63.996 63.996 63.870 0.126 RESID 99 (S): H 8.759 8.759 8.616 0.143 RESID 100 (S): N 116.696 116.696 118.414 -1.718 RESID 100 (S): HA 4.447 4.447 4.632 -0.185 RESID 100 (S): C 175.403 175.403 174.197 1.206 RESID 100 (S): CA 59.209 59.209 59.694 -0.485 RESID 100 (S): CB 64.035 64.035 64.043 -0.008 RESID 100 (S): H 8.617 8.617 8.789 -0.172 RESID 101 (S): N 115.247 115.247 115.008 0.239 RESID 101 (S): HA 5.346 5.346 5.541 -0.195 RESID 101 (S): C 176.888 176.888 173.312 3.576 RESID 101 (S): CA 57.021 57.021 56.787 0.234 RESID 101 (S): CB 66.391 66.391 65.507 0.884 RESID 101 (S): H 7.952 7.952 7.553 0.399 RESID 102 (A): N 121.438 121.438 128.004 -6.566 RESID 102 (A): HA 5.087 5.087 4.981 0.106 RESID 102 (A): C 173.807 173.807 175.812 -2.005 RESID 102 (A): CA 51.823 51.823 50.652 1.171 RESID 102 (A): CB 24.071 24.071 22.466 1.605 RESID 102 (A): H 8.286 8.286 8.481 -0.195 RESID 103 (T): N 118.007 118.007 118.360 -0.353 RESID 103 (T): HA 5.560 5.560 5.349 0.211 RESID 103 (T): C 176.159 176.159 173.789 2.370 RESID 103 (T): CA 61.342 61.342 62.043 -0.701 RESID 103 (T): CB 71.171 71.171 70.868 0.303 RESID 103 (T): H 9.636 9.636 9.636 0.000 RESID 104 (C): N 127.602 127.602 128.808 -1.206 RESID 104 (C): HA 4.366 4.366 5.133 -0.767 RESID 104 (C): C 174.892 174.892 173.600 1.292 RESID 104 (C): CA 55.479 55.479 56.814 -1.335 RESID 104 (C): CB 39.185 39.185 26.948 12.237 RESID 104 (C): H 8.338 8.338 8.819 -0.481 RESID 105 (I): N 126.775 126.775 124.404 2.371 RESID 105 (I): HA 4.909 4.909 5.147 -0.238 RESID 105 (I): C 174.390 174.390 173.728 0.662 RESID 105 (I): CA 60.221 60.221 58.728 1.493 RESID 105 (I): CB 42.522 42.522 41.430 1.092 RESID 105 (I): H 9.375 9.375 9.187 0.188 RESID 106 (I): N 118.256 118.256 122.324 -4.068 RESID 106 (I): HA 4.070 4.070 4.085 -0.015 RESID 106 (I): C 172.560 172.560 176.162 -3.602 RESID 106 (I): CA 61.889 61.889 59.849 2.040 RESID 106 (I): CB 39.685 39.685 36.998 2.688 RESID 106 (I): H 8.041 8.041 8.364 -0.323 RESID 107 (S): N 120.167 120.167 123.118 -2.951 RESID 107 (S): HA 4.376 4.376 4.530 -0.154 RESID 107 (S): C 174.594 174.594 175.252 -0.658 RESID 107 (S): CA 57.111 57.111 58.421 -1.310 RESID 107 (S): CB 63.835 63.835 64.022 -0.187 RESID 107 (S): H 8.013 8.013 8.960 -0.947 RESID 108 (G): N 119.089 119.089 109.609 9.480 RESID 108 (G): C 174.665 174.665 174.819 -0.154 RESID 108 (G): CA 47.488 47.488 45.310 2.178 RESID 108 (G): H 9.116 9.116 7.557 1.559 RESID 109 (D): N 127.143 127.143 121.076 6.067 RESID 109 (D): HA 4.761 4.761 4.525 0.236 RESID 109 (D): C 173.724 173.724 176.219 -2.495 RESID 109 (D): CA 53.723 53.723 55.949 -2.225 RESID 109 (D): CB 41.232 41.232 40.727 0.505 RESID 109 (D): H 8.845 8.845 8.482 0.363 RESID 110 (T): N 115.044 115.044 111.225 3.819 RESID 110 (T): HA 4.663 4.663 4.456 0.207 RESID 110 (T): C 175.636 175.636 172.389 3.247 RESID 110 (T): CA 58.612 58.612 60.865 -2.253 RESID 110 (T): CB 71.146 71.146 70.563 0.583 RESID 110 (T): H 8.134 8.134 7.327 0.807 RESID 111 (V): N 115.728 115.728 118.088 -2.360 RESID 111 (V): HA 5.315 5.315 5.126 0.189 RESID 111 (V): C 174.752 174.752 174.350 0.402 RESID 111 (V): CA 58.641 58.641 59.929 -1.288 RESID 111 (V): CB 33.824 33.824 32.915 0.909 RESID 111 (V): H 8.310 8.310 8.451 -0.141 RESID 112 (I): N 117.116 117.116 118.137 -1.021 RESID 112 (I): HA 4.506 4.506 4.743 -0.237 RESID 112 (I): C 174.637 174.637 174.436 0.201 RESID 112 (I): CA 59.495 59.495 59.080 0.415 RESID 112 (I): CB 43.191 43.191 41.858 1.333 RESID 112 (I): H 8.945 8.945 8.361 0.584 RESID 113 (W): N 121.755 121.755 122.461 -0.706 RESID 113 (W): HA 5.107 5.107 5.139 -0.032 RESID 113 (W): C 170.413 170.413 176.689 -6.276 RESID 113 (W): CA 56.377 56.377 56.608 -0.231 RESID 113 (W): CB 30.296 30.296 31.239 -0.943 RESID 113 (W): H 7.567 7.567 8.484 -0.917 RESID 114 (D): N 123.286 123.286 120.234 3.052 RESID 114 (D): HA 4.207 4.207 4.574 -0.367 RESID 114 (D): C 174.083 174.083 176.214 -2.131 RESID 114 (D): CA 55.401 55.401 54.577 0.824 RESID 114 (D): CB 40.149 40.149 40.443 -0.294 RESID 114 (D): H 9.451 9.451 8.670 0.781 RESID 115 (Q): N 116.139 116.139 118.780 -2.641 RESID 115 (Q): HA 4.745 4.745 4.235 0.510 RESID 115 (Q): C 173.639 173.639 176.294 -2.655 RESID 115 (Q): CA 53.183 53.183 56.440 -3.257 RESID 115 (Q): CB 32.323 32.323 29.045 3.278 RESID 115 (Q): H 7.305 7.305 7.775 -0.470 RESID 116 (E): N 120.881 120.881 123.212 -2.331 RESID 116 (E): HA 4.330 4.330 4.233 0.097 RESID 116 (E): C 173.578 173.578 176.768 -3.190 RESID 116 (E): CA 55.157 55.157 57.934 -2.776 RESID 116 (E): CB 30.215 30.215 30.231 -0.016 RESID 116 (E): H 8.615 8.615 8.966 -0.351 RESID 117 (T): N 119.889 119.889 110.565 9.324 RESID 117 (T): HA 3.609 3.609 4.352 -0.743 RESID 117 (T): C 176.699 176.699 171.745 4.954 RESID 117 (T): CA 61.757 61.757 60.674 1.083 RESID 117 (T): CB 69.799 69.799 69.581 0.218 RESID 117 (T): H 8.075 8.075 7.518 0.557 RESID 118 (P): HA 4.532 4.532 4.252 0.280 RESID 118 (P): C 175.300 175.300 175.764 -0.464 RESID 118 (P): CA 62.360 62.360 62.972 -0.612 RESID 118 (P): CB 32.888 32.888 31.998 0.889 RESID 119 (I): N 114.729 114.729 120.777 -6.048 RESID 119 (I): HA 4.287 4.287 4.291 -0.004 RESID 119 (I): C 174.748 174.748 174.485 0.263 RESID 119 (I): CA 59.242 59.242 60.412 -1.170 RESID 119 (I): CB 41.184 41.184 41.974 -0.790 RESID 119 (I): H 7.874 7.874 7.571 0.303 RESID 120 (C): N 123.444 123.444 124.817 -1.373 RESID 120 (C): HA 5.550 5.550 4.808 0.742 RESID 120 (C): C 175.583 175.583 174.900 0.683 RESID 120 (C): CA 53.694 53.694 58.546 -4.852 RESID 120 (C): CB 41.450 41.450 27.902 13.548 RESID 120 (C): H 8.583 8.583 8.442 0.141 RESID 121 (D): N 124.459 124.459 125.119 -0.660 RESID 121 (D): HA 5.307 5.307 4.504 0.803 RESID 121 (D): C 174.495 174.495 176.260 -1.765 RESID 121 (D): CA 52.217 52.217 55.458 -3.241 RESID 121 (D): CB 44.403 44.403 41.728 2.675 RESID 121 (D): H 9.309 9.309 8.859 0.450 N HA C CA CB H RESID 3 (N): 1.984 0.636 0.882 -1.343 1.976 0.305 RESID 4 (A): 3.460 -0.302 -2.728 -0.750 -1.490 0.140 RESID 5 (P): ----- -0.299 -3.860 -1.470 -0.502 ----- RESID 6 (E): 6.081 -0.220 -1.412 0.496 0.309 0.562 RESID 7 (W): 1.742 -0.905 -0.611 2.857 -0.797 0.217 RESID 8 (L): -5.891 0.200 ----- -0.153 -0.547 -0.033 RESID 9 (P): ----- -0.081 -4.907 -0.661 0.066 ----- RESID 10 (F): -10.358 -0.448 -0.045 -3.978 3.083 -2.023 RESID 11 (A): 2.339 -0.232 -0.223 1.224 3.356 -0.755 RESID 12 (R): -5.027 -0.006 5.098 ----- 0.405 1.356 RESID 13 (P): ----- -0.881 -5.009 -0.952 -0.260 ----- RESID 14 (T): -2.277 -0.321 -0.699 0.427 -0.442 -0.277 RESID 15 (Q): 2.856 0.085 -0.767 -2.317 1.784 -0.257 RESID 16 (L): 5.051 -0.288 -4.971 0.024 0.157 0.570 RESID 17 (T): 4.125 0.711 0.288 -4.557 1.365 0.170 RESID 18 (D): 4.598 -0.056 -1.743 -0.824 -1.914 0.572 RESID 19 (E): 1.248 -0.422 -1.724 1.376 -0.367 0.298 RESID 20 (F): -1.894 0.370 -1.550 -4.558 0.821 0.022 RESID 21 (E): -1.789 0.245 -0.395 -1.231 -0.319 -1.047 RESID 22 (F): -1.435 0.057 3.415 -0.400 -0.802 0.400 RESID 23 (P): ----- 0.116 -5.422 0.012 0.362 ----- RESID 24 (I): 2.513 -0.448 -5.118 1.227 -0.157 -0.209 RESID 25 (G): 1.261 ----- 0.547 -0.639 ----- 0.484 RESID 26 (T): -0.590 -0.630 3.494 3.705 -0.628 0.229 RESID 27 (Y): -0.247 0.855 -1.927 -1.618 1.221 -0.295 RESID 28 (L): -4.082 0.013 -3.462 1.038 3.559 0.939 RESID 29 (N): 0.179 0.346 0.571 1.385 0.598 -0.450 RESID 30 (Y): 0.916 0.130 0.909 -0.612 4.056 1.592 RESID 31 (E): -5.625 0.119 -0.754 -0.870 -0.137 0.468 RESID 32 (C): 0.280 0.308 -2.417 -4.441 10.047 0.993 RESID 33 (R): 0.253 ----- 2.333 0.311 -0.586 -0.468 RESID 34 (P): ----- -0.013 ----- 0.127 -0.505 ----- RESID 35 (G): 1.741 ----- 3.779 -0.932 ----- -0.065 RESID 36 (Y): -2.254 0.344 -2.388 -0.120 1.678 0.758 RESID 37 (S): -5.475 0.593 -0.867 -4.275 2.516 1.215 RESID 38 (G): 4.954 ----- 1.320 0.211 ----- -0.061 RESID 39 (R): 4.487 0.588 1.633 -0.895 1.127 0.108 RESID 40 (P): ----- 0.048 -2.715 1.913 0.230 ----- RESID 41 (F): -4.495 0.831 1.464 -5.080 0.848 -0.457 RESID 42 (S): 3.681 0.913 2.172 -0.883 -0.160 0.731 RESID 43 (I): -0.930 0.354 0.230 0.232 -0.044 0.654 RESID 44 (I): -0.948 0.247 -3.080 0.515 0.409 0.780 RESID 45 (C): 0.315 -0.574 -1.538 -4.108 14.542 -0.798 RESID 46 (L): 10.864 0.436 -4.944 -2.921 2.254 0.769 RESID 47 (K): -2.668 -0.331 -2.559 2.528 -1.757 -0.029 RESID 48 (N): -9.243 0.207 ----- -0.827 -0.641 -1.021 RESID 49 (S): 3.935 -0.071 ----- -0.126 -1.384 -0.058 RESID 50 (V): -0.643 0.381 -0.197 -3.392 1.441 -0.729 RESID 51 (W): 7.295 -0.068 -6.287 -0.514 -2.262 0.511 RESID 52 (T): 2.822 0.476 0.578 -2.139 1.436 0.296 RESID 53 (G): -1.008 ----- 1.282 0.540 ----- 0.677 RESID 54 (A): -3.876 0.042 -4.572 -0.512 0.919 -0.075 RESID 55 (K): -1.813 -0.415 -3.978 0.732 -0.186 -0.098 RESID 56 (D): 0.335 -0.306 -3.019 -0.328 -0.222 -0.330 RESID 57 (R): -1.523 -0.188 -4.097 -3.076 0.944 -0.633 RESID 58 (C): 1.104 0.933 1.470 -4.869 14.992 -0.188 RESID 59 (R): 2.126 0.320 -1.589 -0.475 0.691 0.318 RESID 60 (R): -0.271 -0.385 -3.129 2.042 -0.014 0.566 RESID 61 (K): 0.559 -0.220 -1.837 2.180 1.312 0.514 RESID 62 (S): -1.862 0.260 0.285 -0.692 1.540 0.098 RESID 63 (C): -1.231 -0.525 1.661 2.650 12.259 -0.016 RESID 64 (R): -3.361 -0.577 -1.746 0.336 -1.833 -0.421 RESID 65 (N): 2.893 -0.320 0.543 0.789 -0.082 -0.357 RESID 67 (P): ----- 0.236 -4.720 -1.896 0.537 ----- RESID 68 (D): 1.091 0.239 -0.086 -2.026 -0.296 0.356 RESID 69 (P): ----- -0.077 -4.590 -0.702 -1.520 ----- RESID 70 (V): 4.933 -0.040 -6.356 -0.153 -0.450 -0.356 RESID 71 (N): 0.645 -0.531 -0.091 1.095 -2.892 0.707 RESID 72 (G): -1.929 ----- 3.896 2.403 ----- -0.725 RESID 73 (M): -5.333 0.316 0.687 -0.539 4.062 0.859 RESID 74 (V): 0.208 -0.518 2.134 0.115 -0.033 1.030 RESID 75 (H): -2.785 -0.127 2.031 -1.269 -3.850 0.737 RESID 76 (V): 2.021 -0.110 -2.016 1.165 -1.261 0.272 RESID 77 (I): -2.846 0.253 -4.430 -0.985 0.971 -0.280 RESID 78 (K): 4.644 0.186 -4.268 -0.494 0.154 1.205 RESID 79 (G): 1.575 ----- 1.733 -0.052 ----- -0.461 RESID 80 (I): -8.385 1.143 0.507 -0.836 1.293 0.199 RESID 81 (Q): -5.898 0.049 -1.072 0.961 -1.554 -0.219 RESID 82 (F): -3.787 -0.183 -3.212 -0.770 0.987 0.405 RESID 83 (G): 4.202 ----- 0.873 0.107 ----- 0.818 RESID 84 (S): 1.536 -0.037 3.830 0.885 -0.440 0.619 RESID 85 (Q): -6.636 -0.033 -1.882 -0.012 0.421 -0.322 RESID 86 (I): -1.533 -0.259 1.700 1.698 -1.040 0.823 RESID 87 (K): -3.233 0.123 -1.046 -0.004 2.575 -1.008 RESID 88 (Y): -4.431 0.396 -1.154 0.606 5.919 -0.627 RESID 89 (S): -3.231 -0.356 3.143 -0.381 1.072 1.088 RESID 90 (C): -1.642 0.861 0.295 -5.870 12.954 0.562 RESID 91 (T): 8.653 -0.371 2.359 2.537 -1.293 2.499 RESID 92 (K): 3.255 -0.132 -5.762 0.422 -0.498 -0.093 RESID 93 (G): 5.383 ----- 1.954 0.330 ----- 0.559 RESID 94 (Y): -0.667 -0.186 1.341 0.874 -0.293 0.604 RESID 95 (R): 2.421 0.458 1.210 0.318 -0.508 1.316 RESID 96 (L): 2.201 0.069 -4.260 2.493 -0.726 0.015 RESID 97 (I): 6.638 0.359 -2.654 -0.552 -0.081 1.184 RESID 98 (G): 9.751 ----- 3.042 -0.639 ----- 0.628 RESID 99 (S): -0.200 -0.001 0.810 -0.442 0.126 0.143 RESID 100 (S): -1.718 -0.185 1.206 -0.485 -0.008 -0.172 RESID 101 (S): 0.239 -0.195 3.576 0.234 0.884 0.399 RESID 102 (A): -6.566 0.106 -2.005 1.171 1.605 -0.195 RESID 103 (T): -0.353 0.211 2.370 -0.701 0.303 0.000 RESID 104 (C): -1.206 -0.767 1.292 -1.335 12.237 -0.481 RESID 105 (I): 2.371 -0.238 0.662 1.493 1.092 0.188 RESID 106 (I): -4.068 -0.015 -3.602 2.040 2.688 -0.323 RESID 107 (S): -2.951 -0.154 -0.658 -1.310 -0.187 -0.947 RESID 108 (G): 9.480 ----- -0.154 2.178 ----- 1.559 RESID 109 (D): 6.067 0.236 -2.495 -2.225 0.505 0.363 RESID 110 (T): 3.819 0.207 3.247 -2.253 0.583 0.807 RESID 111 (V): -2.360 0.189 0.402 -1.288 0.909 -0.141 RESID 112 (I): -1.021 -0.237 0.201 0.415 1.333 0.584 RESID 113 (W): -0.706 -0.032 -6.276 -0.231 -0.943 -0.917 RESID 114 (D): 3.052 -0.367 -2.131 0.824 -0.294 0.781 RESID 115 (Q): -2.641 0.510 -2.655 -3.257 3.278 -0.470 RESID 116 (E): -2.331 0.097 -3.190 -2.776 -0.016 -0.351 RESID 117 (T): 9.324 -0.743 4.954 1.083 0.218 0.557 RESID 118 (P): ----- 0.280 -0.464 -0.612 0.889 ----- RESID 119 (I): -6.048 -0.004 0.263 -1.170 -0.790 0.303 RESID 120 (C): -1.373 0.742 0.683 -4.852 13.548 0.141 RESID 121 (D): -0.660 0.803 -1.765 -3.241 2.675 0.450 DATA CS_STAT_INFO N RMS: 4.048 ppm Count: 110 Average Difference: -0.108 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 128 Average Difference: -0.057 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 2.768 ppm Count: 115 Average Difference: 0.765 +/- 2.672 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 118 Average Difference: 0.469 +/- 1.876 ppm DATA CS_STAT_INFO CB RMS: 3.992 ppm Count: 109 Average Difference: -1.344 +/- 3.776 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 110 Average Difference: -0.201 +/- 0.672 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.914 -0.947 RESID 2 (C): HA 4.527 4.527 4.481 0.046 RESID 2 (C): C 174.023 174.023 175.609 -1.586 RESID 2 (C): CA 58.972 58.972 60.029 -1.057 RESID 2 (C): CB 45.059 45.059 27.567 17.492 RESID 2 (C): H 9.327 9.327 8.126 1.201 RESID 3 (N): N 119.722 119.722 117.223 2.499 RESID 3 (N): HA 5.249 5.249 4.385 0.864 RESID 3 (N): C 175.027 175.027 174.458 0.569 RESID 3 (N): CA 52.513 52.513 53.746 -1.233 RESID 3 (N): CB 39.643 39.643 37.827 1.816 RESID 3 (N): H 8.686 8.686 8.692 -0.006 RESID 4 (A): N 122.403 122.403 118.680 3.723 RESID 4 (A): HA 4.429 4.429 4.544 -0.115 RESID 4 (A): C 173.517 173.517 175.989 -2.472 RESID 4 (A): CA 51.813 51.813 52.668 -0.855 RESID 4 (A): CB 16.987 16.987 18.587 -1.600 RESID 4 (A): H 8.401 8.401 8.019 0.382 RESID 5 (P): HA 3.908 3.908 4.639 -0.731 RESID 5 (P): C 172.806 172.806 176.755 -3.949 RESID 5 (P): CA 62.451 62.451 64.216 -1.766 RESID 5 (P): CB 31.552 31.552 32.074 -0.522 RESID 6 (E): N 121.296 121.296 113.318 7.978 RESID 6 (E): HA 4.191 4.191 4.376 -0.185 RESID 6 (E): C 172.835 172.835 174.116 -1.281 RESID 6 (E): CA 56.175 56.175 55.777 0.398 RESID 6 (E): CB 29.964 29.964 29.396 0.568 RESID 6 (E): H 8.443 8.443 7.783 0.660 RESID 7 (W): N 124.746 124.746 123.007 1.739 RESID 7 (W): HA 3.932 3.932 4.710 -0.778 RESID 7 (W): C 174.236 174.236 174.969 -0.733 RESID 7 (W): CA 59.912 59.912 56.948 2.964 RESID 7 (W): CB 29.033 29.033 29.748 -0.715 RESID 7 (W): H 8.674 8.674 8.488 0.186 RESID 8 (L): N 125.782 125.782 131.556 -5.774 RESID 8 (L): HA 4.556 4.556 4.170 0.386 RESID 8 (L): CA 49.965 49.965 49.975 -0.010 RESID 8 (L): CB 42.893 42.893 42.598 0.295 RESID 8 (L): H 7.922 7.922 8.004 -0.082 RESID 9 (P): HA 3.598 3.598 3.085 0.513 RESID 9 (P): C 172.961 172.961 176.125 -3.164 RESID 9 (P): CA 63.540 63.540 63.998 -0.458 RESID 9 (P): CB 31.437 31.437 31.346 0.091 RESID 10 (F): N 106.863 106.863 110.910 -4.047 RESID 10 (F): HA 3.609 3.609 4.635 -1.026 RESID 10 (F): C 175.535 175.535 173.847 1.688 RESID 10 (F): CA 53.857 53.857 54.722 -0.865 RESID 10 (F): CB 40.775 40.775 38.076 2.699 RESID 10 (F): H 5.588 5.588 6.533 -0.945 RESID 11 (A): N 121.214 121.214 122.227 -1.013 RESID 11 (A): HA 5.143 5.143 5.274 -0.131 RESID 11 (A): C 175.918 175.918 175.383 0.535 RESID 11 (A): CA 51.868 51.868 51.145 0.723 RESID 11 (A): CB 24.730 24.730 22.458 2.272 RESID 11 (A): H 6.349 6.349 7.102 -0.753 RESID 12 (R): N 117.160 117.160 121.351 -4.191 RESID 12 (R): HA 4.697 4.697 4.782 -0.085 RESID 12 (R): C 178.499 178.499 173.314 5.185 RESID 12 (R): CB 30.865 30.865 29.200 1.665 RESID 12 (R): H 9.219 9.219 7.930 1.289 RESID 13 (P): HA 3.669 3.669 4.523 -0.854 RESID 13 (P): C 171.555 171.555 177.227 -5.672 RESID 13 (P): CA 61.381 61.381 62.017 -0.637 RESID 13 (P): CB 31.548 31.548 31.990 -0.442 RESID 14 (T): N 112.823 112.823 111.006 1.817 RESID 14 (T): HA 3.905 3.905 4.228 -0.323 RESID 14 (T): C 174.364 174.364 175.410 -1.046 RESID 14 (T): CA 63.180 63.180 63.409 -0.229 RESID 14 (T): CB 68.154 68.154 68.952 -0.798 RESID 14 (T): H 8.062 8.062 8.179 -0.117 RESID 15 (Q): N 119.736 119.736 117.816 1.920 RESID 15 (Q): HA 4.501 4.501 4.444 0.057 RESID 15 (Q): C 174.815 174.815 176.044 -1.229 RESID 15 (Q): CA 54.367 54.367 56.824 -2.457 RESID 15 (Q): CB 31.116 31.116 29.313 1.803 RESID 15 (Q): H 7.758 7.758 7.736 0.022 RESID 16 (L): N 124.583 124.583 120.476 4.107 RESID 16 (L): HA 4.361 4.361 4.022 0.339 RESID 16 (L): C 172.167 172.167 178.283 -6.116 RESID 16 (L): CA 55.297 55.297 58.111 -2.814 RESID 16 (L): CB 42.034 42.034 41.783 0.251 RESID 16 (L): H 8.458 8.458 7.937 0.521 RESID 17 (T): N 116.730 116.730 113.175 3.555 RESID 17 (T): HA 4.633 4.633 3.716 0.917 RESID 17 (T): C 175.703 175.703 175.173 0.530 RESID 17 (T): CA 60.358 60.358 65.445 -5.088 RESID 17 (T): CB 70.110 70.110 68.315 1.795 RESID 17 (T): H 8.325 8.325 8.067 0.258 RESID 18 (D): N 122.839 122.839 118.802 4.037 RESID 18 (D): HA 4.742 4.742 4.840 -0.098 RESID 18 (D): C 173.642 173.642 175.872 -2.230 RESID 18 (D): CA 53.213 53.213 54.923 -1.710 RESID 18 (D): CB 39.922 39.922 41.441 -1.519 RESID 18 (D): H 8.487 8.487 7.955 0.532 RESID 19 (E): N 120.523 120.523 118.353 2.170 RESID 19 (E): HA 4.073 4.073 4.281 -0.208 RESID 19 (E): C 174.249 174.249 177.660 -3.411 RESID 19 (E): CA 56.150 56.150 57.059 -0.909 RESID 19 (E): CB 29.343 29.343 31.072 -1.729 RESID 19 (E): H 7.931 7.931 7.197 0.734 RESID 20 (F): N 118.500 118.500 112.866 5.634 RESID 20 (F): HA 4.746 4.746 4.180 0.566 RESID 20 (F): C 174.885 174.885 174.033 0.852 RESID 20 (F): CA 57.514 57.514 60.873 -3.359 RESID 20 (F): CB 40.483 40.483 37.833 2.650 RESID 20 (F): H 8.279 8.279 7.719 0.560 RESID 21 (E): N 117.080 117.080 121.001 -3.921 RESID 21 (E): HA 5.010 5.010 4.627 0.383 RESID 21 (E): C 174.900 174.900 175.478 -0.578 RESID 21 (E): CA 54.273 54.273 55.502 -1.229 RESID 21 (E): CB 31.373 31.373 30.249 1.124 RESID 21 (E): H 7.022 7.022 7.605 -0.583 RESID 22 (F): N 119.655 119.655 122.061 -2.406 RESID 22 (F): HA 4.969 4.969 4.961 0.008 RESID 22 (F): C 176.708 176.708 173.194 3.514 RESID 22 (F): CA 54.776 54.776 54.958 -0.182 RESID 22 (F): CB 41.746 41.746 42.389 -0.643 RESID 22 (F): H 8.974 8.974 8.403 0.571 RESID 23 (P): HA 4.588 4.588 4.675 -0.087 RESID 23 (P): C 171.163 171.163 176.715 -5.552 RESID 23 (P): CA 62.417 62.417 62.475 -0.058 RESID 23 (P): CB 32.655 32.655 32.118 0.537 RESID 24 (I): N 123.238 123.238 121.835 1.403 RESID 24 (I): HA 3.410 3.410 3.758 -0.348 RESID 24 (I): C 172.283 172.283 177.568 -5.285 RESID 24 (I): CA 64.046 64.046 62.579 1.467 RESID 24 (I): CB 37.449 37.449 37.624 -0.175 RESID 24 (I): H 8.199 8.199 8.629 -0.430 RESID 25 (G): N 115.962 115.962 114.449 1.513 RESID 25 (G): C 174.927 174.927 174.137 0.790 RESID 25 (G): CA 44.423 44.423 44.969 -0.546 RESID 25 (G): H 9.061 9.061 8.558 0.503 RESID 26 (T): N 117.152 117.152 117.023 0.129 RESID 26 (T): HA 4.081 4.081 4.797 -0.716 RESID 26 (T): C 176.723 176.723 173.418 3.305 RESID 26 (T): CA 65.711 65.711 61.641 4.070 RESID 26 (T): CB 70.084 70.084 71.115 -1.031 RESID 26 (T): H 7.704 7.704 7.411 0.293 RESID 27 (Y): N 125.094 125.094 125.953 -0.859 RESID 27 (Y): HA 5.792 5.792 4.890 0.902 RESID 27 (Y): C 173.835 173.835 175.696 -1.861 RESID 27 (Y): CA 55.863 55.863 58.323 -2.460 RESID 27 (Y): CB 40.876 40.876 39.513 1.363 RESID 27 (Y): H 8.542 8.542 8.810 -0.268 RESID 28 (L): N 120.714 120.714 123.632 -2.918 RESID 28 (L): HA 4.784 4.784 4.574 0.210 RESID 28 (L): C 172.808 172.808 175.990 -3.182 RESID 28 (L): CA 53.183 53.183 53.201 -0.018 RESID 28 (L): CB 45.938 45.938 45.446 0.492 RESID 28 (L): H 9.000 9.000 8.010 0.990 RESID 29 (N): N 121.617 121.617 119.662 1.955 RESID 29 (N): HA 4.900 4.900 4.716 0.184 RESID 29 (N): C 174.783 174.783 174.070 0.713 RESID 29 (N): CA 54.232 54.232 52.799 1.433 RESID 29 (N): CB 39.191 39.191 38.627 0.564 RESID 29 (N): H 8.544 8.544 8.517 0.027 RESID 30 (Y): N 126.738 126.738 124.938 1.800 RESID 30 (Y): HA 4.686 4.686 4.625 0.061 RESID 30 (Y): C 174.911 174.911 174.170 0.741 RESID 30 (Y): CA 56.901 56.901 57.240 -0.339 RESID 30 (Y): CB 44.842 44.842 40.890 3.952 RESID 30 (Y): H 9.324 9.324 7.724 1.600 RESID 31 (E): N 114.116 114.116 121.702 -7.586 RESID 31 (E): HA 4.710 4.710 4.606 0.104 RESID 31 (E): C 173.694 173.694 174.419 -0.725 RESID 31 (E): CA 53.119 53.119 54.303 -1.184 RESID 31 (E): CB 32.626 32.626 33.349 -0.723 RESID 31 (E): H 8.553 8.553 8.282 0.271 RESID 32 (C): N 121.086 121.086 121.327 -0.241 RESID 32 (C): HA 5.051 5.051 5.321 -0.270 RESID 32 (C): C 173.553 173.553 176.161 -2.608 RESID 32 (C): CA 54.480 54.480 58.024 -3.544 RESID 32 (C): CB 37.487 37.487 28.234 9.253 RESID 32 (C): H 9.784 9.784 8.760 1.024 RESID 33 (R): N 123.418 123.418 122.491 0.927 RESID 33 (R): C 176.822 176.822 174.825 1.997 RESID 33 (R): CA 56.311 56.311 56.250 0.061 RESID 33 (R): CB 29.343 29.343 29.918 -0.575 RESID 33 (R): H 7.898 7.898 8.569 -0.671 RESID 34 (P): HA 4.380 4.380 4.434 -0.054 RESID 34 (P): CA 64.055 64.055 63.872 0.183 RESID 34 (P): CB 31.335 31.335 31.907 -0.573 RESID 35 (G): N 111.039 111.039 109.722 1.317 RESID 35 (G): C 177.546 177.546 174.385 3.161 RESID 35 (G): CA 43.899 43.899 44.861 -0.962 RESID 35 (G): H 8.378 8.378 8.632 -0.254 RESID 36 (Y): N 116.682 116.682 119.647 -2.965 RESID 36 (Y): HA 5.021 5.021 4.530 0.491 RESID 36 (Y): C 174.005 174.005 176.061 -2.056 RESID 36 (Y): CA 56.495 56.495 59.065 -2.570 RESID 36 (Y): CB 40.981 40.981 39.000 1.981 RESID 36 (Y): H 8.175 8.175 7.540 0.635 RESID 37 (S): N 115.855 115.855 119.188 -3.333 RESID 37 (S): HA 4.819 4.819 4.565 0.254 RESID 37 (S): C 175.442 175.442 174.626 0.816 RESID 37 (S): CA 56.534 56.534 57.878 -1.344 RESID 37 (S): CB 65.642 65.642 64.287 1.355 RESID 37 (S): H 9.711 9.711 8.975 0.736 RESID 38 (G): N 113.435 113.435 108.291 5.144 RESID 38 (G): C 175.876 175.876 173.262 2.614 RESID 38 (G): CA 45.268 45.268 44.975 0.293 RESID 38 (G): H 8.288 8.288 8.294 -0.006 RESID 39 (R): N 124.199 124.199 121.228 2.971 RESID 39 (R): HA 4.739 4.739 4.869 -0.130 RESID 39 (R): C 175.413 175.413 174.008 1.405 RESID 39 (R): CA 54.740 54.740 53.045 1.694 RESID 39 (R): CB 29.634 29.634 30.686 -1.052 RESID 39 (R): H 8.350 8.350 8.450 -0.100 RESID 40 (P): HA 4.658 4.658 4.539 0.119 RESID 40 (P): C 173.702 173.702 176.005 -2.303 RESID 40 (P): CA 64.470 64.470 62.916 1.554 RESID 40 (P): CB 32.188 32.188 32.193 -0.005 RESID 41 (F): N 118.388 118.388 122.103 -3.715 RESID 41 (F): HA 5.163 5.163 4.650 0.513 RESID 41 (F): C 176.886 176.886 174.217 2.669 RESID 41 (F): CA 55.566 55.566 58.567 -3.001 RESID 41 (F): CB 41.264 41.264 41.366 -0.102 RESID 41 (F): H 8.017 8.017 8.441 -0.424 RESID 42 (S): N 114.056 114.056 113.901 0.155 RESID 42 (S): HA 5.771 5.771 5.621 0.150 RESID 42 (S): C 174.978 174.978 173.240 1.738 RESID 42 (S): CA 56.668 56.668 56.558 0.110 RESID 42 (S): CB 66.152 66.152 67.010 -0.857 RESID 42 (S): H 8.540 8.540 8.021 0.519 RESID 43 (I): N 115.669 115.669 118.784 -3.115 RESID 43 (I): HA 5.065 5.065 4.509 0.556 RESID 43 (I): C 174.535 174.535 174.603 -0.068 RESID 43 (I): CA 60.044 60.044 60.044 -0.000 RESID 43 (I): CB 40.355 40.355 39.860 0.495 RESID 43 (I): H 8.637 8.637 7.890 0.747 RESID 44 (I): N 120.215 120.215 124.128 -3.913 RESID 44 (I): HA 5.286 5.286 4.948 0.338 RESID 44 (I): C 174.033 174.033 177.652 -3.619 RESID 44 (I): CA 59.656 59.656 59.132 0.524 RESID 44 (I): CB 42.330 42.330 40.422 1.908 RESID 44 (I): H 8.687 8.687 7.868 0.819 RESID 45 (C): N 126.257 126.257 127.398 -1.141 RESID 45 (C): HA 3.752 3.752 3.976 -0.224 RESID 45 (C): C 174.946 174.946 176.294 -1.348 RESID 45 (C): CA 55.066 55.066 59.949 -4.883 RESID 45 (C): CB 38.611 38.611 23.595 15.016 RESID 45 (C): H 7.993 7.993 8.884 -0.891 RESID 46 (L): N 132.514 132.514 120.881 11.633 RESID 46 (L): HA 4.416 4.416 3.992 0.424 RESID 46 (L): C 172.195 172.195 177.568 -5.373 RESID 46 (L): CA 54.344 54.344 57.232 -2.888 RESID 46 (L): CB 44.204 44.204 41.715 2.489 RESID 46 (L): H 8.826 8.826 8.248 0.578 RESID 47 (K): N 115.254 115.254 118.864 -3.610 RESID 47 (K): HA 3.988 3.988 4.295 -0.307 RESID 47 (K): C 173.781 173.781 176.294 -2.513 RESID 47 (K): CA 57.983 57.983 54.925 3.058 RESID 47 (K): CB 31.208 31.208 32.656 -1.448 RESID 47 (K): H 7.949 7.949 7.770 0.179 RESID 48 (N): N 115.283 115.283 124.684 -9.401 RESID 48 (N): HA 4.536 4.536 4.400 0.136 RESID 48 (N): CA 53.540 53.540 53.826 -0.286 RESID 48 (N): CB 36.372 36.372 37.297 -0.924 RESID 48 (N): H 8.432 8.432 9.244 -0.812 RESID 49 (S): N 110.595 110.595 108.423 2.172 RESID 49 (S): HA 3.969 3.969 4.121 -0.152 RESID 49 (S): CA 59.790 59.790 59.767 0.023 RESID 49 (S): CB 60.870 60.870 62.281 -1.411 RESID 49 (S): H 8.457 8.457 7.971 0.486 RESID 50 (V): N 117.680 117.680 117.423 0.257 RESID 50 (V): HA 4.333 4.333 3.973 0.360 RESID 50 (V): C 175.347 175.347 175.855 -0.508 RESID 50 (V): CA 59.884 59.884 63.699 -3.815 RESID 50 (V): CB 34.837 34.837 32.961 1.876 RESID 50 (V): H 6.840 6.840 7.647 -0.807 RESID 51 (W): N 123.510 123.510 116.108 7.402 RESID 51 (W): HA 5.322 5.322 5.048 0.274 RESID 51 (W): C 170.736 170.736 176.801 -6.065 RESID 51 (W): CA 55.937 55.937 56.711 -0.774 RESID 51 (W): CB 30.791 30.791 32.598 -1.807 RESID 51 (W): H 8.310 8.310 7.567 0.743 RESID 52 (T): N 115.962 115.962 112.799 3.163 RESID 52 (T): HA 4.656 4.656 4.147 0.509 RESID 52 (T): C 175.780 175.780 175.492 0.288 RESID 52 (T): CA 61.376 61.376 64.135 -2.759 RESID 52 (T): CB 70.723 70.723 69.395 1.328 RESID 52 (T): H 9.026 9.026 8.361 0.665 RESID 53 (G): N 108.521 108.521 108.553 -0.032 RESID 53 (G): C 174.881 174.881 173.599 1.282 RESID 53 (G): CA 45.344 45.344 44.590 0.754 RESID 53 (G): H 8.292 8.292 7.687 0.605 RESID 54 (A): N 121.857 121.857 122.225 -0.368 RESID 54 (A): HA 4.153 4.153 4.094 0.059 RESID 54 (A): C 172.786 172.786 177.779 -4.993 RESID 54 (A): CA 51.697 51.697 52.895 -1.198 RESID 54 (A): CB 19.714 19.714 18.861 0.853 RESID 54 (A): H 8.443 8.443 8.222 0.221 RESID 55 (K): N 118.318 118.318 119.527 -1.209 RESID 55 (K): HA 3.744 3.744 4.209 -0.465 RESID 55 (K): C 172.519 172.519 176.360 -3.841 RESID 55 (K): CA 57.944 57.944 57.426 0.518 RESID 55 (K): CB 32.632 32.632 32.661 -0.029 RESID 55 (K): H 7.612 7.612 7.782 -0.170 RESID 56 (D): N 119.214 119.214 120.222 -1.008 RESID 56 (D): HA 4.117 4.117 4.154 -0.037 RESID 56 (D): C 173.700 173.700 176.020 -2.320 RESID 56 (D): CA 55.384 55.384 55.716 -0.332 RESID 56 (D): CB 39.170 39.170 39.264 -0.094 RESID 56 (D): H 8.555 8.555 8.958 -0.403 RESID 57 (R): N 116.006 116.006 115.770 0.236 RESID 57 (R): HA 3.880 3.880 4.104 -0.224 RESID 57 (R): C 171.638 171.638 176.053 -4.415 RESID 57 (R): CA 55.927 55.927 57.732 -1.805 RESID 57 (R): CB 32.157 32.157 30.892 1.265 RESID 57 (R): H 7.352 7.352 7.768 -0.416 RESID 58 (C): N 115.000 115.000 115.209 -0.209 RESID 58 (C): HA 5.574 5.574 5.632 -0.058 RESID 58 (C): C 175.576 175.576 174.029 1.547 RESID 58 (C): CA 52.852 52.852 57.420 -4.568 RESID 58 (C): CB 43.576 43.576 28.857 14.719 RESID 58 (C): H 7.587 7.587 7.721 -0.134 RESID 59 (R): N 123.440 123.440 121.654 1.786 RESID 59 (R): HA 4.760 4.760 4.694 0.066 RESID 59 (R): C 173.566 173.566 174.390 -0.824 RESID 59 (R): CA 54.239 54.239 54.571 -0.332 RESID 59 (R): CB 32.802 32.802 34.073 -1.271 RESID 59 (R): H 8.984 8.984 8.772 0.212 RESID 60 (R): N 125.644 125.644 122.044 3.600 RESID 60 (R): HA 3.651 3.651 4.255 -0.604 RESID 60 (R): C 172.119 172.119 175.205 -3.086 RESID 60 (R): CA 58.298 58.298 54.636 3.662 RESID 60 (R): CB 31.268 31.268 31.674 -0.406 RESID 60 (R): H 9.163 9.163 8.485 0.678 RESID 61 (K): N 124.217 124.217 123.145 1.072 RESID 61 (K): HA 4.117 4.117 4.243 -0.126 RESID 61 (K): C 173.791 173.791 176.232 -2.441 RESID 61 (K): CA 57.198 57.198 55.856 1.342 RESID 61 (K): CB 35.214 35.214 33.672 1.542 RESID 61 (K): H 8.601 8.601 8.259 0.342 RESID 62 (S): N 114.120 114.120 117.476 -3.356 RESID 62 (S): HA 4.765 4.765 4.485 0.280 RESID 62 (S): C 175.019 175.019 175.027 -0.008 RESID 62 (S): CA 58.227 58.227 58.559 -0.332 RESID 62 (S): CB 65.387 65.387 63.695 1.692 RESID 62 (S): H 8.494 8.494 8.378 0.116 RESID 63 (C): N 122.858 122.858 124.691 -1.833 RESID 63 (C): HA 4.068 4.068 4.420 -0.352 RESID 63 (C): C 176.076 176.076 174.040 2.036 RESID 63 (C): CA 61.267 61.267 58.638 2.629 RESID 63 (C): CB 40.768 40.768 29.184 11.584 RESID 63 (C): H 8.359 8.359 8.208 0.151 RESID 64 (R): N 118.145 118.145 120.607 -2.462 RESID 64 (R): HA 4.166 4.166 4.701 -0.535 RESID 64 (R): C 173.077 173.077 174.025 -0.948 RESID 64 (R): CA 55.980 55.980 54.656 1.324 RESID 64 (R): CB 30.459 30.459 32.563 -2.104 RESID 64 (R): H 8.496 8.496 8.628 -0.132 RESID 65 (N): N 122.302 122.302 119.944 2.358 RESID 65 (N): HA 4.734 4.734 5.203 -0.469 RESID 65 (N): C 175.117 175.117 174.203 0.914 RESID 65 (N): CA 52.112 52.112 50.982 1.130 RESID 65 (N): CB 38.367 38.367 38.701 -0.334 RESID 65 (N): H 8.691 8.691 8.987 -0.296 RESID 67 (P): HA 4.483 4.483 4.356 0.127 RESID 67 (P): C 172.228 172.228 176.532 -4.304 RESID 67 (P): CA 61.666 61.666 63.375 -1.709 RESID 67 (P): CB 32.487 32.487 31.819 0.668 RESID 68 (D): N 118.184 118.184 118.167 0.017 RESID 68 (D): HA 4.642 4.642 4.364 0.278 RESID 68 (D): C 173.951 173.951 173.945 0.006 RESID 68 (D): CA 53.179 53.179 54.243 -1.064 RESID 68 (D): CB 40.499 40.499 39.415 1.084 RESID 68 (D): H 8.201 8.201 7.990 0.211 RESID 69 (P): HA 4.236 4.236 4.438 -0.202 RESID 69 (P): C 172.350 172.350 177.639 -5.289 RESID 69 (P): CA 61.911 61.911 62.273 -0.362 RESID 69 (P): CB 31.235 31.235 32.485 -1.250 RESID 70 (V): N 125.745 125.745 120.601 5.144 RESID 70 (V): HA 3.659 3.659 3.718 -0.059 RESID 70 (V): C 171.231 171.231 177.112 -5.881 RESID 70 (V): CA 64.664 64.664 65.108 -0.444 RESID 70 (V): CB 30.851 30.851 31.544 -0.693 RESID 70 (V): H 8.251 8.251 8.526 -0.275 RESID 71 (N): N 119.702 119.702 116.417 3.285 RESID 71 (N): HA 4.001 4.001 4.766 -0.765 RESID 71 (N): C 176.167 176.167 175.547 0.620 RESID 71 (N): CA 55.520 55.520 52.861 2.659 RESID 71 (N): CB 36.242 36.242 38.367 -2.125 RESID 71 (N): H 8.994 8.994 8.269 0.725 RESID 72 (G): N 104.254 104.254 107.522 -3.268 RESID 72 (G): C 177.732 177.732 173.880 3.852 RESID 72 (G): CA 47.098 47.098 45.784 1.314 RESID 72 (G): H 7.637 7.637 7.905 -0.268 RESID 73 (M): N 116.529 116.529 119.390 -2.861 RESID 73 (M): HA 4.887 4.887 4.747 0.140 RESID 73 (M): C 175.128 175.128 174.139 0.989 RESID 73 (M): CA 54.890 54.890 54.056 0.834 RESID 73 (M): CB 36.837 36.837 30.853 5.984 RESID 73 (M): H 8.819 8.819 8.004 0.815 RESID 74 (V): N 122.511 122.511 122.483 0.028 RESID 74 (V): HA 4.603 4.603 4.965 -0.362 RESID 74 (V): C 176.573 176.573 174.571 2.002 RESID 74 (V): CA 59.009 59.009 59.023 -0.014 RESID 74 (V): CB 34.502 34.502 34.753 -0.251 RESID 74 (V): H 8.796 8.796 7.959 0.837 RESID 75 (H): N 125.200 125.200 126.279 -1.079 RESID 75 (H): HA 4.714 4.714 4.777 -0.063 RESID 75 (H): C 175.500 175.500 173.527 1.973 RESID 75 (H): CA 53.685 53.685 53.987 -0.302 RESID 75 (H): CB 29.008 29.008 33.508 -4.500 RESID 75 (H): H 8.977 8.977 8.146 0.831 RESID 76 (V): N 127.456 127.456 123.388 4.068 RESID 76 (V): HA 4.172 4.172 4.228 -0.056 RESID 76 (V): C 173.257 173.257 174.898 -1.641 RESID 76 (V): CA 62.198 62.198 61.386 0.812 RESID 76 (V): CB 31.340 31.340 32.489 -1.149 RESID 76 (V): H 8.926 8.926 8.527 0.399 RESID 77 (I): N 126.756 126.756 129.570 -2.814 RESID 77 (I): HA 4.151 4.151 3.902 0.249 RESID 77 (I): C 172.744 172.744 177.255 -4.511 RESID 77 (I): CA 62.934 62.934 63.789 -0.855 RESID 77 (I): CB 39.172 39.172 38.284 0.888 RESID 77 (I): H 7.978 7.978 8.258 -0.280 RESID 78 (K): N 123.427 123.427 118.743 4.684 RESID 78 (K): HA 4.577 4.577 4.426 0.151 RESID 78 (K): C 172.800 172.800 176.856 -4.056 RESID 78 (K): CA 55.383 55.383 55.541 -0.158 RESID 78 (K): CB 32.852 32.852 32.742 0.111 RESID 78 (K): H 9.415 9.415 8.125 1.290 RESID 79 (G): N 108.777 108.777 107.578 1.199 RESID 79 (G): C 176.221 176.221 174.162 2.059 RESID 79 (G): CA 44.882 44.882 45.321 -0.439 RESID 79 (G): H 7.857 7.857 8.401 -0.544 RESID 80 (I): N 109.131 109.131 116.317 -7.186 RESID 80 (I): HA 4.958 4.958 4.086 0.872 RESID 80 (I): C 174.883 174.883 174.917 -0.034 RESID 80 (I): CA 60.657 60.657 61.280 -0.623 RESID 80 (I): CB 38.711 38.711 36.673 2.038 RESID 80 (I): H 8.076 8.076 8.199 -0.123 RESID 81 (Q): N 116.732 116.732 121.460 -4.728 RESID 81 (Q): HA 4.666 4.666 4.643 0.023 RESID 81 (Q): C 172.989 172.989 174.193 -1.204 RESID 81 (Q): CA 55.501 55.501 54.063 1.438 RESID 81 (Q): CB 30.674 30.674 32.702 -2.028 RESID 81 (Q): H 7.682 7.682 7.494 0.188 RESID 82 (F): N 119.773 119.773 123.434 -3.661 RESID 82 (F): HA 3.880 3.880 4.093 -0.213 RESID 82 (F): C 173.680 173.680 176.565 -2.885 RESID 82 (F): CA 58.685 58.685 59.970 -1.285 RESID 82 (F): CB 40.119 40.119 39.128 0.991 RESID 82 (F): H 8.615 8.615 8.080 0.535 RESID 83 (G): N 119.507 119.507 116.082 3.425 RESID 83 (G): C 174.662 174.662 174.191 0.471 RESID 83 (G): CA 44.491 44.491 44.540 -0.049 RESID 83 (G): H 9.086 9.086 7.946 1.140 RESID 84 (S): N 118.128 118.128 117.688 0.440 RESID 84 (S): HA 4.415 4.415 4.544 -0.129 RESID 84 (S): C 177.247 177.247 173.429 3.818 RESID 84 (S): CA 60.111 60.111 58.940 1.171 RESID 84 (S): CB 64.281 64.281 64.784 -0.503 RESID 84 (S): H 8.573 8.573 7.796 0.777 RESID 85 (Q): N 119.913 119.913 123.163 -3.250 RESID 85 (Q): HA 5.819 5.819 5.879 -0.060 RESID 85 (Q): C 172.795 172.795 174.708 -1.913 RESID 85 (Q): CA 54.165 54.165 54.076 0.089 RESID 85 (Q): CB 32.744 32.744 32.642 0.102 RESID 85 (Q): H 8.211 8.211 8.513 -0.302 RESID 86 (I): N 119.724 119.724 120.619 -0.895 RESID 86 (I): HA 4.757 4.757 4.869 -0.112 RESID 86 (I): C 174.969 174.969 173.378 1.591 RESID 86 (I): CA 59.827 59.827 58.156 1.671 RESID 86 (I): CB 40.794 40.794 41.624 -0.830 RESID 86 (I): H 9.215 9.215 8.819 0.396 RESID 87 (K): N 117.135 117.135 120.205 -3.070 RESID 87 (K): HA 5.235 5.235 4.767 0.468 RESID 87 (K): C 174.599 174.599 175.935 -1.336 RESID 87 (K): CA 53.713 53.713 53.704 0.009 RESID 87 (K): CB 36.827 36.827 34.573 2.254 RESID 87 (K): H 7.600 7.600 8.792 -1.192 RESID 88 (Y): N 119.004 119.004 120.691 -1.687 RESID 88 (Y): HA 5.422 5.422 4.920 0.502 RESID 88 (Y): C 174.407 174.407 174.970 -0.563 RESID 88 (Y): CA 56.935 56.935 56.555 0.380 RESID 88 (Y): CB 43.959 43.959 38.864 5.095 RESID 88 (Y): H 8.601 8.601 9.009 -0.408 RESID 89 (S): N 113.228 113.228 116.426 -3.198 RESID 89 (S): HA 4.668 4.668 4.633 0.035 RESID 89 (S): C 177.136 177.136 174.502 2.634 RESID 89 (S): CA 57.291 57.291 58.386 -1.095 RESID 89 (S): CB 66.534 66.534 62.159 4.375 RESID 89 (S): H 9.007 9.007 7.678 1.329 RESID 90 (C): N 116.009 116.009 124.014 -8.005 RESID 90 (C): HA 5.421 5.421 4.127 1.294 RESID 90 (C): C 173.812 173.812 174.955 -1.143 RESID 90 (C): CA 53.084 53.084 59.266 -6.182 RESID 90 (C): CB 41.404 41.404 26.782 14.622 RESID 90 (C): H 8.806 8.806 8.733 0.073 RESID 91 (T): N 120.813 120.813 110.505 10.308 RESID 91 (T): HA 3.994 3.994 4.289 -0.295 RESID 91 (T): C 176.445 176.445 174.000 2.445 RESID 91 (T): CA 63.440 63.440 60.680 2.760 RESID 91 (T): CB 69.608 69.608 71.006 -1.398 RESID 91 (T): H 8.737 8.737 6.514 2.223 RESID 92 (K): N 124.963 124.963 122.777 2.186 RESID 92 (K): HA 4.104 4.104 4.261 -0.157 RESID 92 (K): C 172.310 172.310 177.415 -5.105 RESID 92 (K): CA 58.887 58.887 57.942 0.945 RESID 92 (K): CB 32.139 32.139 32.583 -0.444 RESID 92 (K): H 8.325 8.325 8.559 -0.234 RESID 93 (G): N 113.608 113.608 108.479 5.129 RESID 93 (G): C 175.127 175.127 172.813 2.314 RESID 93 (G): CA 44.711 44.711 44.531 0.180 RESID 93 (G): H 8.827 8.827 8.130 0.697 RESID 94 (Y): N 119.900 119.900 122.226 -2.326 RESID 94 (Y): HA 4.642 4.642 4.866 -0.224 RESID 94 (Y): C 174.548 174.548 173.694 0.854 RESID 94 (Y): CA 57.158 57.158 56.163 0.995 RESID 94 (Y): CB 40.194 40.194 39.899 0.295 RESID 94 (Y): H 8.281 8.281 7.656 0.625 RESID 95 (R): N 122.431 122.431 120.241 2.190 RESID 95 (R): HA 4.528 4.528 4.139 0.389 RESID 95 (R): C 175.179 175.179 173.899 1.280 RESID 95 (R): CA 54.553 54.553 54.285 0.268 RESID 95 (R): CB 32.201 32.201 32.193 0.008 RESID 95 (R): H 9.608 9.608 8.402 1.206 RESID 96 (L): N 125.652 125.652 123.227 2.425 RESID 96 (L): HA 4.662 4.662 4.685 -0.023 RESID 96 (L): C 172.420 172.420 176.671 -4.251 RESID 96 (L): CA 56.503 56.503 54.062 2.441 RESID 96 (L): CB 42.806 42.806 43.594 -0.788 RESID 96 (L): H 8.231 8.231 8.210 0.021 RESID 97 (I): N 131.597 131.597 125.133 6.464 RESID 97 (I): HA 4.240 4.240 3.876 0.364 RESID 97 (I): C 174.158 174.158 176.508 -2.350 RESID 97 (I): CA 61.169 61.169 62.976 -1.807 RESID 97 (I): CB 37.803 37.803 38.456 -0.653 RESID 97 (I): H 9.661 9.661 8.426 1.235 RESID 98 (G): N 116.731 116.731 107.273 9.458 RESID 98 (G): C 176.923 176.923 173.654 3.269 RESID 98 (G): CA 43.064 43.064 44.112 -1.048 RESID 98 (G): H 8.465 8.465 7.628 0.837 RESID 99 (S): N 116.632 116.632 118.147 -1.515 RESID 99 (S): HA 4.509 4.509 4.584 -0.075 RESID 99 (S): C 175.013 175.013 174.349 0.664 RESID 99 (S): CA 58.328 58.328 58.382 -0.054 RESID 99 (S): CB 63.996 63.996 63.899 0.097 RESID 99 (S): H 8.759 8.759 8.205 0.554 RESID 100 (S): N 116.696 116.696 118.764 -2.068 RESID 100 (S): HA 4.447 4.447 4.647 -0.200 RESID 100 (S): C 175.403 175.403 174.061 1.342 RESID 100 (S): CA 59.209 59.209 59.218 -0.009 RESID 100 (S): CB 64.035 64.035 63.647 0.388 RESID 100 (S): H 8.617 8.617 8.707 -0.090 RESID 101 (S): N 115.247 115.247 115.982 -0.735 RESID 101 (S): HA 5.346 5.346 5.430 -0.084 RESID 101 (S): C 176.888 176.888 172.672 4.216 RESID 101 (S): CA 57.021 57.021 57.118 -0.097 RESID 101 (S): CB 66.391 66.391 66.717 -0.326 RESID 101 (S): H 7.952 7.952 7.456 0.496 RESID 102 (A): N 121.438 121.438 121.014 0.424 RESID 102 (A): HA 5.087 5.087 5.163 -0.076 RESID 102 (A): C 173.807 173.807 175.698 -1.891 RESID 102 (A): CA 51.823 51.823 50.985 0.838 RESID 102 (A): CB 24.071 24.071 22.642 1.429 RESID 102 (A): H 8.286 8.286 8.789 -0.503 RESID 103 (T): N 118.007 118.007 117.849 0.158 RESID 103 (T): HA 5.560 5.560 5.315 0.245 RESID 103 (T): C 176.159 176.159 173.876 2.283 RESID 103 (T): CA 61.342 61.342 61.347 -0.005 RESID 103 (T): CB 71.171 71.171 70.978 0.193 RESID 103 (T): H 9.636 9.636 9.619 0.017 RESID 104 (C): N 127.602 127.602 128.070 -0.468 RESID 104 (C): HA 4.366 4.366 4.858 -0.492 RESID 104 (C): C 174.892 174.892 174.142 0.750 RESID 104 (C): CA 55.479 55.479 58.161 -2.682 RESID 104 (C): CB 39.185 39.185 26.226 12.959 RESID 104 (C): H 8.338 8.338 8.681 -0.343 RESID 105 (I): N 126.775 126.775 123.766 3.009 RESID 105 (I): HA 4.909 4.909 5.018 -0.109 RESID 105 (I): C 174.390 174.390 173.814 0.576 RESID 105 (I): CA 60.221 60.221 58.994 1.227 RESID 105 (I): CB 42.522 42.522 41.877 0.645 RESID 105 (I): H 9.375 9.375 9.177 0.198 RESID 106 (I): N 118.256 118.256 122.080 -3.824 RESID 106 (I): HA 4.070 4.070 4.094 -0.024 RESID 106 (I): C 172.560 172.560 176.855 -4.295 RESID 106 (I): CA 61.889 61.889 60.682 1.207 RESID 106 (I): CB 39.685 39.685 36.305 3.380 RESID 106 (I): H 8.041 8.041 8.766 -0.725 RESID 107 (S): N 120.167 120.167 122.550 -2.383 RESID 107 (S): HA 4.376 4.376 4.466 -0.090 RESID 107 (S): C 174.594 174.594 175.725 -1.131 RESID 107 (S): CA 57.111 57.111 58.566 -1.455 RESID 107 (S): CB 63.835 63.835 64.181 -0.346 RESID 107 (S): H 8.013 8.013 8.978 -0.965 RESID 108 (G): N 119.089 119.089 111.076 8.013 RESID 108 (G): C 174.665 174.665 173.781 0.884 RESID 108 (G): CA 47.488 47.488 45.416 2.072 RESID 108 (G): H 9.116 9.116 7.693 1.423 RESID 109 (D): N 127.143 127.143 123.897 3.246 RESID 109 (D): HA 4.761 4.761 4.503 0.258 RESID 109 (D): C 173.724 173.724 175.980 -2.256 RESID 109 (D): CA 53.723 53.723 55.811 -2.088 RESID 109 (D): CB 41.232 41.232 41.614 -0.382 RESID 109 (D): H 8.845 8.845 8.527 0.318 RESID 110 (T): N 115.044 115.044 109.717 5.327 RESID 110 (T): HA 4.663 4.663 4.481 0.182 RESID 110 (T): C 175.636 175.636 172.680 2.956 RESID 110 (T): CA 58.612 58.612 60.771 -2.159 RESID 110 (T): CB 71.146 71.146 70.585 0.561 RESID 110 (T): H 8.134 8.134 7.274 0.860 RESID 111 (V): N 115.728 115.728 118.766 -3.038 RESID 111 (V): HA 5.315 5.315 4.925 0.390 RESID 111 (V): C 174.752 174.752 174.324 0.428 RESID 111 (V): CA 58.641 58.641 60.303 -1.662 RESID 111 (V): CB 33.824 33.824 32.947 0.877 RESID 111 (V): H 8.310 8.310 8.376 -0.066 RESID 112 (I): N 117.116 117.116 118.433 -1.317 RESID 112 (I): HA 4.506 4.506 4.651 -0.145 RESID 112 (I): C 174.637 174.637 174.362 0.275 RESID 112 (I): CA 59.495 59.495 58.703 0.792 RESID 112 (I): CB 43.191 43.191 41.709 1.482 RESID 112 (I): H 8.945 8.945 8.649 0.296 RESID 113 (W): N 121.755 121.755 121.270 0.485 RESID 113 (W): HA 5.107 5.107 5.046 0.061 RESID 113 (W): C 170.413 170.413 177.186 -6.773 RESID 113 (W): CA 56.377 56.377 56.432 -0.055 RESID 113 (W): CB 30.296 30.296 31.288 -0.992 RESID 113 (W): H 7.567 7.567 8.715 -1.148 RESID 114 (D): N 123.286 123.286 119.574 3.712 RESID 114 (D): HA 4.207 4.207 4.558 -0.351 RESID 114 (D): C 174.083 174.083 176.086 -2.003 RESID 114 (D): CA 55.401 55.401 54.351 1.050 RESID 114 (D): CB 40.149 40.149 41.050 -0.901 RESID 114 (D): H 9.451 9.451 8.521 0.930 RESID 115 (Q): N 116.139 116.139 120.105 -3.966 RESID 115 (Q): HA 4.745 4.745 4.214 0.531 RESID 115 (Q): C 173.639 173.639 177.279 -3.640 RESID 115 (Q): CA 53.183 53.183 56.947 -3.764 RESID 115 (Q): CB 32.323 32.323 29.049 3.273 RESID 115 (Q): H 7.305 7.305 7.905 -0.600 RESID 116 (E): N 120.881 120.881 126.138 -5.257 RESID 116 (E): HA 4.330 4.330 4.189 0.141 RESID 116 (E): C 173.578 173.578 176.290 -2.712 RESID 116 (E): CA 55.157 55.157 57.655 -2.498 RESID 116 (E): CB 30.215 30.215 30.112 0.103 RESID 116 (E): H 8.615 8.615 8.856 -0.241 RESID 117 (T): N 119.889 119.889 111.267 8.622 RESID 117 (T): HA 3.609 3.609 4.331 -0.722 RESID 117 (T): C 176.699 176.699 171.687 5.012 RESID 117 (T): CA 61.757 61.757 61.030 0.727 RESID 117 (T): CB 69.799 69.799 70.189 -0.390 RESID 117 (T): H 8.075 8.075 7.436 0.639 RESID 118 (P): HA 4.532 4.532 4.308 0.224 RESID 118 (P): C 175.300 175.300 175.951 -0.651 RESID 118 (P): CA 62.360 62.360 62.803 -0.443 RESID 118 (P): CB 32.888 32.888 31.953 0.934 RESID 119 (I): N 114.729 114.729 123.242 -8.513 RESID 119 (I): HA 4.287 4.287 4.265 0.022 RESID 119 (I): C 174.748 174.748 175.210 -0.462 RESID 119 (I): CA 59.242 59.242 60.521 -1.279 RESID 119 (I): CB 41.184 41.184 41.202 -0.018 RESID 119 (I): H 7.874 7.874 8.344 -0.470 RESID 120 (C): N 123.444 123.444 125.928 -2.484 RESID 120 (C): HA 5.550 5.550 4.919 0.631 RESID 120 (C): C 175.583 175.583 174.818 0.765 RESID 120 (C): CA 53.694 53.694 58.120 -4.426 RESID 120 (C): CB 41.450 41.450 27.797 13.653 RESID 120 (C): H 8.583 8.583 8.788 -0.205 RESID 121 (D): N 124.459 124.459 124.983 -0.524 RESID 121 (D): HA 5.307 5.307 4.467 0.840 RESID 121 (D): C 174.495 174.495 176.269 -1.774 RESID 121 (D): CA 52.217 52.217 55.719 -3.502 RESID 121 (D): CB 44.403 44.403 41.877 2.526 RESID 121 (D): H 9.309 9.309 8.841 0.468 N HA C CA CB H RESID 3 (N): 2.499 0.864 0.569 -1.233 1.816 -0.006 RESID 4 (A): 3.723 -0.115 -2.472 -0.855 -1.600 0.382 RESID 5 (P): ----- -0.731 -3.949 -1.766 -0.522 ----- RESID 6 (E): 7.978 -0.185 -1.281 0.398 0.568 0.660 RESID 7 (W): 1.739 -0.778 -0.733 2.964 -0.715 0.186 RESID 8 (L): -5.774 0.386 ----- -0.010 0.295 -0.082 RESID 9 (P): ----- 0.513 -3.164 -0.458 0.091 ----- RESID 10 (F): -4.047 -1.026 1.688 -0.865 2.699 -0.945 RESID 11 (A): -1.013 -0.131 0.535 0.723 2.272 -0.753 RESID 12 (R): -4.191 -0.085 5.185 ----- 1.665 1.289 RESID 13 (P): ----- -0.854 -5.672 -0.637 -0.442 ----- RESID 14 (T): 1.817 -0.323 -1.046 -0.229 -0.798 -0.117 RESID 15 (Q): 1.920 0.057 -1.229 -2.457 1.803 0.022 RESID 16 (L): 4.107 0.339 -6.116 -2.814 0.251 0.521 RESID 17 (T): 3.555 0.917 0.530 -5.088 1.795 0.258 RESID 18 (D): 4.037 -0.098 -2.230 -1.710 -1.519 0.532 RESID 19 (E): 2.170 -0.208 -3.411 -0.909 -1.729 0.734 RESID 20 (F): 5.634 0.566 0.852 -3.359 2.650 0.560 RESID 21 (E): -3.921 0.383 -0.578 -1.229 1.124 -0.583 RESID 22 (F): -2.406 0.008 3.514 -0.182 -0.643 0.571 RESID 23 (P): ----- -0.087 -5.552 -0.058 0.537 ----- RESID 24 (I): 1.403 -0.348 -5.285 1.467 -0.175 -0.430 RESID 25 (G): 1.513 ----- 0.790 -0.546 ----- 0.503 RESID 26 (T): 0.129 -0.716 3.305 4.070 -1.031 0.293 RESID 27 (Y): -0.859 0.902 -1.861 -2.460 1.363 -0.268 RESID 28 (L): -2.918 0.210 -3.182 -0.018 0.492 0.990 RESID 29 (N): 1.955 0.184 0.713 1.433 0.564 0.027 RESID 30 (Y): 1.800 0.061 0.741 -0.339 3.952 1.600 RESID 31 (E): -7.586 0.104 -0.725 -1.184 -0.723 0.271 RESID 32 (C): -0.241 -0.270 -2.608 -3.544 9.253 1.024 RESID 33 (R): 0.927 ----- 1.997 0.061 -0.575 -0.671 RESID 34 (P): ----- -0.054 ----- 0.183 -0.573 ----- RESID 35 (G): 1.317 ----- 3.161 -0.962 ----- -0.254 RESID 36 (Y): -2.965 0.491 -2.056 -2.570 1.981 0.635 RESID 37 (S): -3.333 0.254 0.816 -1.344 1.355 0.736 RESID 38 (G): 5.144 ----- 2.614 0.293 ----- -0.006 RESID 39 (R): 2.971 -0.130 1.405 1.694 -1.052 -0.100 RESID 40 (P): ----- 0.119 -2.303 1.554 -0.005 ----- RESID 41 (F): -3.715 0.513 2.669 -3.001 -0.102 -0.424 RESID 42 (S): 0.155 0.150 1.738 0.110 -0.857 0.519 RESID 43 (I): -3.115 0.556 -0.068 -0.000 0.495 0.747 RESID 44 (I): -3.913 0.338 -3.619 0.524 1.908 0.819 RESID 45 (C): -1.141 -0.224 -1.348 -4.883 15.016 -0.891 RESID 46 (L): 11.633 0.424 -5.373 -2.888 2.489 0.578 RESID 47 (K): -3.610 -0.307 -2.513 3.058 -1.448 0.179 RESID 48 (N): -9.401 0.136 ----- -0.286 -0.924 -0.812 RESID 49 (S): 2.172 -0.152 ----- 0.023 -1.411 0.486 RESID 50 (V): 0.257 0.360 -0.508 -3.815 1.876 -0.807 RESID 51 (W): 7.402 0.274 -6.065 -0.774 -1.807 0.743 RESID 52 (T): 3.163 0.509 0.288 -2.759 1.328 0.665 RESID 53 (G): -0.032 ----- 1.282 0.754 ----- 0.605 RESID 54 (A): -0.368 0.059 -4.993 -1.198 0.853 0.221 RESID 55 (K): -1.209 -0.465 -3.841 0.518 -0.029 -0.170 RESID 56 (D): -1.008 -0.037 -2.320 -0.332 -0.094 -0.403 RESID 57 (R): 0.236 -0.224 -4.415 -1.805 1.265 -0.416 RESID 58 (C): -0.209 -0.058 1.547 -4.568 14.719 -0.134 RESID 59 (R): 1.786 0.066 -0.824 -0.332 -1.271 0.212 RESID 60 (R): 3.600 -0.604 -3.086 3.662 -0.406 0.678 RESID 61 (K): 1.072 -0.126 -2.441 1.342 1.542 0.342 RESID 62 (S): -3.356 0.280 -0.008 -0.332 1.692 0.116 RESID 63 (C): -1.833 -0.352 2.036 2.629 11.584 0.151 RESID 64 (R): -2.462 -0.535 -0.948 1.324 -2.104 -0.132 RESID 65 (N): 2.358 -0.469 0.914 1.130 -0.334 -0.296 RESID 67 (P): ----- 0.127 -4.304 -1.709 0.668 ----- RESID 68 (D): 0.017 0.278 0.006 -1.064 1.084 0.211 RESID 69 (P): ----- -0.202 -5.289 -0.362 -1.250 ----- RESID 70 (V): 5.144 -0.059 -5.881 -0.444 -0.693 -0.275 RESID 71 (N): 3.285 -0.765 0.620 2.659 -2.125 0.725 RESID 72 (G): -3.268 ----- 3.852 1.314 ----- -0.268 RESID 73 (M): -2.861 0.140 0.989 0.834 5.984 0.815 RESID 74 (V): 0.028 -0.362 2.002 -0.014 -0.251 0.837 RESID 75 (H): -1.079 -0.063 1.973 -0.302 -4.500 0.831 RESID 76 (V): 4.068 -0.056 -1.641 0.812 -1.149 0.399 RESID 77 (I): -2.814 0.249 -4.511 -0.855 0.888 -0.280 RESID 78 (K): 4.684 0.151 -4.056 -0.158 0.111 1.290 RESID 79 (G): 1.199 ----- 2.059 -0.439 ----- -0.544 RESID 80 (I): -7.186 0.872 -0.034 -0.623 2.038 -0.123 RESID 81 (Q): -4.728 0.023 -1.204 1.438 -2.028 0.188 RESID 82 (F): -3.661 -0.213 -2.885 -1.285 0.991 0.535 RESID 83 (G): 3.425 ----- 0.471 -0.049 ----- 1.140 RESID 84 (S): 0.440 -0.129 3.818 1.171 -0.503 0.777 RESID 85 (Q): -3.250 -0.060 -1.913 0.089 0.102 -0.302 RESID 86 (I): -0.895 -0.112 1.591 1.671 -0.830 0.396 RESID 87 (K): -3.070 0.468 -1.336 0.009 2.254 -1.192 RESID 88 (Y): -1.687 0.502 -0.563 0.380 5.095 -0.408 RESID 89 (S): -3.198 0.035 2.634 -1.095 4.375 1.329 RESID 90 (C): -8.005 1.294 -1.143 -6.182 14.622 0.073 RESID 91 (T): 10.308 -0.295 2.445 2.760 -1.398 2.223 RESID 92 (K): 2.186 -0.157 -5.105 0.945 -0.444 -0.234 RESID 93 (G): 5.129 ----- 2.314 0.180 ----- 0.697 RESID 94 (Y): -2.326 -0.224 0.854 0.995 0.295 0.625 RESID 95 (R): 2.190 0.389 1.280 0.268 0.008 1.206 RESID 96 (L): 2.425 -0.023 -4.251 2.441 -0.788 0.021 RESID 97 (I): 6.464 0.364 -2.350 -1.807 -0.653 1.235 RESID 98 (G): 9.458 ----- 3.269 -1.048 ----- 0.837 RESID 99 (S): -1.515 -0.075 0.664 -0.054 0.097 0.554 RESID 100 (S): -2.068 -0.200 1.342 -0.009 0.388 -0.090 RESID 101 (S): -0.735 -0.084 4.216 -0.097 -0.326 0.496 RESID 102 (A): 0.424 -0.076 -1.891 0.838 1.429 -0.503 RESID 103 (T): 0.158 0.245 2.283 -0.005 0.193 0.017 RESID 104 (C): -0.468 -0.492 0.750 -2.682 12.959 -0.343 RESID 105 (I): 3.009 -0.109 0.576 1.227 0.645 0.198 RESID 106 (I): -3.824 -0.024 -4.295 1.207 3.380 -0.725 RESID 107 (S): -2.383 -0.090 -1.131 -1.455 -0.346 -0.965 RESID 108 (G): 8.013 ----- 0.884 2.072 ----- 1.423 RESID 109 (D): 3.246 0.258 -2.256 -2.088 -0.382 0.318 RESID 110 (T): 5.327 0.182 2.956 -2.159 0.561 0.860 RESID 111 (V): -3.038 0.390 0.428 -1.662 0.877 -0.066 RESID 112 (I): -1.317 -0.145 0.275 0.792 1.482 0.296 RESID 113 (W): 0.485 0.061 -6.773 -0.055 -0.992 -1.148 RESID 114 (D): 3.712 -0.351 -2.003 1.050 -0.901 0.930 RESID 115 (Q): -3.966 0.531 -3.640 -3.764 3.273 -0.600 RESID 116 (E): -5.257 0.141 -2.712 -2.498 0.103 -0.241 RESID 117 (T): 8.622 -0.722 5.012 0.727 -0.390 0.639 RESID 118 (P): ----- 0.224 -0.651 -0.443 0.934 ----- RESID 119 (I): -8.513 0.022 -0.462 -1.279 -0.018 -0.470 RESID 120 (C): -2.484 0.631 0.765 -4.426 13.653 -0.205 RESID 121 (D): -0.524 0.840 -1.774 -3.502 2.526 0.468 DATA CS_STAT_INFO N RMS: 3.981 ppm Count: 110 Average Difference: -0.217 +/- 3.994 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 128 Average Difference: -0.060 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 2.814 ppm Count: 115 Average Difference: 0.733 +/- 2.729 ppm DATA CS_STAT_INFO CA RMS: 1.896 ppm Count: 118 Average Difference: 0.446 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 4.079 ppm Count: 109 Average Difference: -1.348 +/- 3.867 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 110 Average Difference: -0.227 +/- 0.640 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.411 -0.444 RESID 2 (C): HA 4.527 4.527 4.640 -0.113 RESID 2 (C): C 174.023 174.023 175.211 -1.188 RESID 2 (C): CA 58.972 58.972 59.089 -0.117 RESID 2 (C): CB 45.059 45.059 27.672 17.387 RESID 2 (C): H 9.327 9.327 8.630 0.697 RESID 3 (N): N 119.722 119.722 114.976 4.746 RESID 3 (N): HA 5.249 5.249 4.517 0.732 RESID 3 (N): C 175.027 175.027 174.405 0.622 RESID 3 (N): CA 52.513 52.513 53.781 -1.268 RESID 3 (N): CB 39.643 39.643 37.103 2.540 RESID 3 (N): H 8.686 8.686 8.567 0.119 RESID 4 (A): N 122.403 122.403 116.554 5.849 RESID 4 (A): HA 4.429 4.429 4.707 -0.278 RESID 4 (A): C 173.517 173.517 176.723 -3.206 RESID 4 (A): CA 51.813 51.813 52.239 -0.426 RESID 4 (A): CB 16.987 16.987 18.665 -1.677 RESID 4 (A): H 8.401 8.401 8.095 0.306 RESID 5 (P): HA 3.908 3.908 4.431 -0.523 RESID 5 (P): C 172.806 172.806 176.983 -4.177 RESID 5 (P): CA 62.451 62.451 63.954 -1.503 RESID 5 (P): CB 31.552 31.552 32.011 -0.459 RESID 6 (E): N 121.296 121.296 114.472 6.824 RESID 6 (E): HA 4.191 4.191 4.407 -0.216 RESID 6 (E): C 172.835 172.835 174.271 -1.436 RESID 6 (E): CA 56.175 56.175 55.850 0.325 RESID 6 (E): CB 29.964 29.964 29.569 0.395 RESID 6 (E): H 8.443 8.443 7.986 0.457 RESID 7 (W): N 124.746 124.746 122.626 2.120 RESID 7 (W): HA 3.932 3.932 4.914 -0.982 RESID 7 (W): C 174.236 174.236 174.824 -0.588 RESID 7 (W): CA 59.912 59.912 56.493 3.419 RESID 7 (W): CB 29.033 29.033 30.087 -1.054 RESID 7 (W): H 8.674 8.674 8.429 0.245 RESID 8 (L): N 125.782 125.782 130.989 -5.207 RESID 8 (L): HA 4.556 4.556 4.304 0.252 RESID 8 (L): CA 49.965 49.965 49.918 0.047 RESID 8 (L): CB 42.893 42.893 43.745 -0.852 RESID 8 (L): H 7.922 7.922 8.129 -0.207 RESID 9 (P): HA 3.598 3.598 3.164 0.434 RESID 9 (P): C 172.961 172.961 177.840 -4.879 RESID 9 (P): CA 63.540 63.540 64.057 -0.517 RESID 9 (P): CB 31.437 31.437 31.259 0.178 RESID 10 (F): N 106.863 106.863 117.764 -10.901 RESID 10 (F): HA 3.609 3.609 3.699 -0.090 RESID 10 (F): C 175.535 175.535 176.068 -0.533 RESID 10 (F): CA 53.857 53.857 58.038 -4.181 RESID 10 (F): CB 40.775 40.775 37.238 3.537 RESID 10 (F): H 5.588 5.588 7.543 -1.955 RESID 11 (A): N 121.214 121.214 119.764 1.450 RESID 11 (A): HA 5.143 5.143 4.904 0.239 RESID 11 (A): C 175.918 175.918 176.182 -0.264 RESID 11 (A): CA 51.868 51.868 50.922 0.946 RESID 11 (A): CB 24.730 24.730 21.047 3.683 RESID 11 (A): H 6.349 6.349 7.132 -0.783 RESID 12 (R): N 117.160 117.160 120.057 -2.897 RESID 12 (R): HA 4.697 4.697 4.785 -0.088 RESID 12 (R): C 178.499 178.499 173.926 4.573 RESID 12 (R): CB 30.865 30.865 30.395 0.470 RESID 12 (R): H 9.219 9.219 7.908 1.311 RESID 13 (P): HA 3.669 3.669 4.673 -1.004 RESID 13 (P): C 171.555 171.555 176.998 -5.443 RESID 13 (P): CA 61.381 61.381 62.473 -1.092 RESID 13 (P): CB 31.548 31.548 32.972 -1.424 RESID 14 (T): N 112.823 112.823 111.364 1.459 RESID 14 (T): HA 3.905 3.905 4.380 -0.475 RESID 14 (T): C 174.364 174.364 175.473 -1.109 RESID 14 (T): CA 63.180 63.180 63.225 -0.045 RESID 14 (T): CB 68.154 68.154 69.594 -1.440 RESID 14 (T): H 8.062 8.062 8.164 -0.102 RESID 15 (Q): N 119.736 119.736 118.456 1.280 RESID 15 (Q): HA 4.501 4.501 4.377 0.124 RESID 15 (Q): C 174.815 174.815 176.485 -1.670 RESID 15 (Q): CA 54.367 54.367 56.746 -2.379 RESID 15 (Q): CB 31.116 31.116 28.552 2.563 RESID 15 (Q): H 7.758 7.758 7.967 -0.209 RESID 16 (L): N 124.583 124.583 120.729 3.854 RESID 16 (L): HA 4.361 4.361 4.138 0.223 RESID 16 (L): C 172.167 172.167 177.518 -5.351 RESID 16 (L): CA 55.297 55.297 56.792 -1.495 RESID 16 (L): CB 42.034 42.034 41.672 0.362 RESID 16 (L): H 8.458 8.458 8.162 0.296 RESID 17 (T): N 116.730 116.730 110.858 5.872 RESID 17 (T): HA 4.633 4.633 3.829 0.804 RESID 17 (T): C 175.703 175.703 174.951 0.752 RESID 17 (T): CA 60.358 60.358 64.453 -4.095 RESID 17 (T): CB 70.110 70.110 68.658 1.452 RESID 17 (T): H 8.325 8.325 7.928 0.397 RESID 18 (D): N 122.839 122.839 116.122 6.717 RESID 18 (D): HA 4.742 4.742 4.810 -0.068 RESID 18 (D): C 173.642 173.642 175.784 -2.142 RESID 18 (D): CA 53.213 53.213 53.934 -0.721 RESID 18 (D): CB 39.922 39.922 42.017 -2.095 RESID 18 (D): H 8.487 8.487 7.611 0.876 RESID 19 (E): N 120.523 120.523 118.870 1.653 RESID 19 (E): HA 4.073 4.073 4.486 -0.413 RESID 19 (E): C 174.249 174.249 176.135 -1.886 RESID 19 (E): CA 56.150 56.150 54.740 1.410 RESID 19 (E): CB 29.343 29.343 29.788 -0.445 RESID 19 (E): H 7.931 7.931 7.416 0.515 RESID 20 (F): N 118.500 118.500 120.000 -1.500 RESID 20 (F): HA 4.746 4.746 4.362 0.384 RESID 20 (F): C 174.885 174.885 176.522 -1.637 RESID 20 (F): CA 57.514 57.514 61.847 -4.333 RESID 20 (F): CB 40.483 40.483 39.601 0.882 RESID 20 (F): H 8.279 8.279 7.960 0.319 RESID 21 (E): N 117.080 117.080 118.323 -1.243 RESID 21 (E): HA 5.010 5.010 4.739 0.271 RESID 21 (E): C 174.900 174.900 175.001 -0.101 RESID 21 (E): CA 54.273 54.273 55.871 -1.598 RESID 21 (E): CB 31.373 31.373 31.781 -0.408 RESID 21 (E): H 7.022 7.022 8.113 -1.091 RESID 22 (F): N 119.655 119.655 120.866 -1.211 RESID 22 (F): HA 4.969 4.969 4.883 0.086 RESID 22 (F): C 176.708 176.708 173.020 3.688 RESID 22 (F): CA 54.776 54.776 55.424 -0.648 RESID 22 (F): CB 41.746 41.746 42.283 -0.538 RESID 22 (F): H 8.974 8.974 8.497 0.477 RESID 23 (P): HA 4.588 4.588 4.737 -0.149 RESID 23 (P): C 171.163 171.163 176.572 -5.409 RESID 23 (P): CA 62.417 62.417 62.468 -0.051 RESID 23 (P): CB 32.655 32.655 32.224 0.431 RESID 24 (I): N 123.238 123.238 120.269 2.969 RESID 24 (I): HA 3.410 3.410 3.805 -0.395 RESID 24 (I): C 172.283 172.283 177.709 -5.426 RESID 24 (I): CA 64.046 64.046 63.054 0.992 RESID 24 (I): CB 37.449 37.449 37.464 -0.015 RESID 24 (I): H 8.199 8.199 8.523 -0.324 RESID 25 (G): N 115.962 115.962 114.230 1.732 RESID 25 (G): C 174.927 174.927 174.243 0.684 RESID 25 (G): CA 44.423 44.423 44.879 -0.456 RESID 25 (G): H 9.061 9.061 8.580 0.481 RESID 26 (T): N 117.152 117.152 118.240 -1.088 RESID 26 (T): HA 4.081 4.081 4.595 -0.514 RESID 26 (T): C 176.723 176.723 173.430 3.293 RESID 26 (T): CA 65.711 65.711 61.993 3.718 RESID 26 (T): CB 70.084 70.084 70.277 -0.193 RESID 26 (T): H 7.704 7.704 7.435 0.269 RESID 27 (Y): N 125.094 125.094 125.855 -0.761 RESID 27 (Y): HA 5.792 5.792 4.716 1.076 RESID 27 (Y): C 173.835 173.835 175.729 -1.894 RESID 27 (Y): CA 55.863 55.863 57.933 -2.070 RESID 27 (Y): CB 40.876 40.876 39.517 1.359 RESID 27 (Y): H 8.542 8.542 8.736 -0.194 RESID 28 (L): N 120.714 120.714 124.899 -4.185 RESID 28 (L): HA 4.784 4.784 4.705 0.079 RESID 28 (L): C 172.808 172.808 176.092 -3.284 RESID 28 (L): CA 53.183 53.183 53.531 -0.348 RESID 28 (L): CB 45.938 45.938 43.720 2.218 RESID 28 (L): H 9.000 9.000 8.232 0.768 RESID 29 (N): N 121.617 121.617 120.890 0.727 RESID 29 (N): HA 4.900 4.900 4.882 0.018 RESID 29 (N): C 174.783 174.783 173.912 0.871 RESID 29 (N): CA 54.232 54.232 52.282 1.950 RESID 29 (N): CB 39.191 39.191 38.838 0.353 RESID 29 (N): H 8.544 8.544 9.194 -0.650 RESID 30 (Y): N 126.738 126.738 123.072 3.666 RESID 30 (Y): HA 4.686 4.686 4.660 0.026 RESID 30 (Y): C 174.911 174.911 175.027 -0.116 RESID 30 (Y): CA 56.901 56.901 57.072 -0.171 RESID 30 (Y): CB 44.842 44.842 40.973 3.869 RESID 30 (Y): H 9.324 9.324 7.948 1.376 RESID 31 (E): N 114.116 114.116 122.590 -8.474 RESID 31 (E): HA 4.710 4.710 4.618 0.092 RESID 31 (E): C 173.694 173.694 174.725 -1.031 RESID 31 (E): CA 53.119 53.119 54.575 -1.456 RESID 31 (E): CB 32.626 32.626 32.783 -0.157 RESID 31 (E): H 8.553 8.553 8.536 0.017 RESID 32 (C): N 121.086 121.086 123.886 -2.800 RESID 32 (C): HA 5.051 5.051 4.585 0.466 RESID 32 (C): C 173.553 173.553 175.985 -2.432 RESID 32 (C): CA 54.480 54.480 58.640 -4.160 RESID 32 (C): CB 37.487 37.487 26.381 11.105 RESID 32 (C): H 9.784 9.784 8.920 0.864 RESID 33 (R): N 123.418 123.418 126.139 -2.721 RESID 33 (R): C 176.822 176.822 176.460 0.362 RESID 33 (R): CA 56.311 56.311 55.968 0.343 RESID 33 (R): CB 29.343 29.343 29.992 -0.649 RESID 33 (R): H 7.898 7.898 8.082 -0.184 RESID 34 (P): HA 4.380 4.380 4.201 0.179 RESID 34 (P): CA 64.055 64.055 65.043 -0.988 RESID 34 (P): CB 31.335 31.335 31.705 -0.370 RESID 35 (G): N 111.039 111.039 103.524 7.515 RESID 35 (G): C 177.546 177.546 173.557 3.989 RESID 35 (G): CA 43.899 43.899 44.821 -0.922 RESID 35 (G): H 8.378 8.378 8.490 -0.112 RESID 36 (Y): N 116.682 116.682 117.969 -1.287 RESID 36 (Y): HA 5.021 5.021 4.580 0.441 RESID 36 (Y): C 174.005 174.005 175.353 -1.348 RESID 36 (Y): CA 56.495 56.495 57.074 -0.579 RESID 36 (Y): CB 40.981 40.981 40.683 0.298 RESID 36 (Y): H 8.175 8.175 7.555 0.620 RESID 37 (S): N 115.855 115.855 117.650 -1.795 RESID 37 (S): HA 4.819 4.819 4.261 0.558 RESID 37 (S): C 175.442 175.442 175.636 -0.194 RESID 37 (S): CA 56.534 56.534 60.665 -4.131 RESID 37 (S): CB 65.642 65.642 63.804 1.838 RESID 37 (S): H 9.711 9.711 8.616 1.095 RESID 38 (G): N 113.435 113.435 109.766 3.669 RESID 38 (G): C 175.876 175.876 173.530 2.346 RESID 38 (G): CA 45.268 45.268 44.506 0.762 RESID 38 (G): H 8.288 8.288 7.589 0.699 RESID 39 (R): N 124.199 124.199 122.409 1.790 RESID 39 (R): HA 4.739 4.739 4.197 0.542 RESID 39 (R): C 175.413 175.413 174.080 1.333 RESID 39 (R): CA 54.740 54.740 54.175 0.565 RESID 39 (R): CB 29.634 29.634 29.657 -0.023 RESID 39 (R): H 8.350 8.350 8.397 -0.047 RESID 40 (P): HA 4.658 4.658 4.253 0.405 RESID 40 (P): C 173.702 173.702 175.701 -1.999 RESID 40 (P): CA 64.470 64.470 63.090 1.379 RESID 40 (P): CB 32.188 32.188 31.924 0.264 RESID 41 (F): N 118.388 118.388 121.552 -3.164 RESID 41 (F): HA 5.163 5.163 4.762 0.401 RESID 41 (F): C 176.886 176.886 175.057 1.829 RESID 41 (F): CA 55.566 55.566 56.541 -0.975 RESID 41 (F): CB 41.264 41.264 41.917 -0.653 RESID 41 (F): H 8.017 8.017 8.102 -0.085 RESID 42 (S): N 114.056 114.056 117.756 -3.700 RESID 42 (S): HA 5.771 5.771 4.824 0.947 RESID 42 (S): C 174.978 174.978 174.246 0.732 RESID 42 (S): CA 56.668 56.668 58.399 -1.731 RESID 42 (S): CB 66.152 66.152 64.124 2.028 RESID 42 (S): H 8.540 8.540 8.445 0.095 RESID 43 (I): N 115.669 115.669 118.526 -2.857 RESID 43 (I): HA 5.065 5.065 4.580 0.485 RESID 43 (I): C 174.535 174.535 174.745 -0.210 RESID 43 (I): CA 60.044 60.044 60.258 -0.214 RESID 43 (I): CB 40.355 40.355 39.002 1.353 RESID 43 (I): H 8.637 8.637 7.703 0.934 RESID 44 (I): N 120.215 120.215 124.700 -4.485 RESID 44 (I): HA 5.286 5.286 4.926 0.360 RESID 44 (I): C 174.033 174.033 177.291 -3.258 RESID 44 (I): CA 59.656 59.656 59.256 0.400 RESID 44 (I): CB 42.330 42.330 40.558 1.772 RESID 44 (I): H 8.687 8.687 8.352 0.335 RESID 45 (C): N 126.257 126.257 128.022 -1.765 RESID 45 (C): HA 3.752 3.752 4.182 -0.430 RESID 45 (C): C 174.946 174.946 176.374 -1.428 RESID 45 (C): CA 55.066 55.066 59.730 -4.665 RESID 45 (C): CB 38.611 38.611 23.609 15.002 RESID 45 (C): H 7.993 7.993 9.150 -1.157 RESID 46 (L): N 132.514 132.514 121.698 10.816 RESID 46 (L): HA 4.416 4.416 3.980 0.436 RESID 46 (L): C 172.195 172.195 177.185 -4.990 RESID 46 (L): CA 54.344 54.344 57.255 -2.911 RESID 46 (L): CB 44.204 44.204 42.027 2.177 RESID 46 (L): H 8.826 8.826 8.214 0.612 RESID 47 (K): N 115.254 115.254 117.967 -2.713 RESID 47 (K): HA 3.988 3.988 4.331 -0.343 RESID 47 (K): C 173.781 173.781 176.153 -2.372 RESID 47 (K): CA 57.983 57.983 55.038 2.945 RESID 47 (K): CB 31.208 31.208 33.098 -1.890 RESID 47 (K): H 7.949 7.949 7.560 0.389 RESID 48 (N): N 115.283 115.283 125.109 -9.826 RESID 48 (N): HA 4.536 4.536 4.316 0.220 RESID 48 (N): CA 53.540 53.540 53.998 -0.458 RESID 48 (N): CB 36.372 36.372 37.580 -1.208 RESID 48 (N): H 8.432 8.432 9.366 -0.934 RESID 49 (S): N 110.595 110.595 104.492 6.103 RESID 49 (S): HA 3.969 3.969 4.096 -0.127 RESID 49 (S): CA 59.790 59.790 59.806 -0.015 RESID 49 (S): CB 60.870 60.870 61.135 -0.265 RESID 49 (S): H 8.457 8.457 8.293 0.164 RESID 50 (V): N 117.680 117.680 118.742 -1.062 RESID 50 (V): HA 4.333 4.333 3.906 0.427 RESID 50 (V): C 175.347 175.347 176.418 -1.071 RESID 50 (V): CA 59.884 59.884 64.320 -4.436 RESID 50 (V): CB 34.837 34.837 32.540 2.297 RESID 50 (V): H 6.840 6.840 7.629 -0.789 RESID 51 (W): N 123.510 123.510 115.703 7.807 RESID 51 (W): HA 5.322 5.322 4.895 0.427 RESID 51 (W): C 170.736 170.736 176.221 -5.485 RESID 51 (W): CA 55.937 55.937 56.577 -0.640 RESID 51 (W): CB 30.791 30.791 31.960 -1.169 RESID 51 (W): H 8.310 8.310 7.586 0.724 RESID 52 (T): N 115.962 115.962 111.683 4.279 RESID 52 (T): HA 4.656 4.656 4.201 0.455 RESID 52 (T): C 175.780 175.780 175.060 0.720 RESID 52 (T): CA 61.376 61.376 63.591 -2.215 RESID 52 (T): CB 70.723 70.723 69.408 1.315 RESID 52 (T): H 9.026 9.026 8.545 0.481 RESID 53 (G): N 108.521 108.521 108.208 0.313 RESID 53 (G): C 174.881 174.881 174.460 0.421 RESID 53 (G): CA 45.344 45.344 44.427 0.917 RESID 53 (G): H 8.292 8.292 7.686 0.606 RESID 54 (A): N 121.857 121.857 123.603 -1.746 RESID 54 (A): HA 4.153 4.153 4.134 0.019 RESID 54 (A): C 172.786 172.786 177.030 -4.244 RESID 54 (A): CA 51.697 51.697 52.336 -0.639 RESID 54 (A): CB 19.714 19.714 17.589 2.125 RESID 54 (A): H 8.443 8.443 8.395 0.048 RESID 55 (K): N 118.318 118.318 118.504 -0.186 RESID 55 (K): HA 3.744 3.744 4.485 -0.741 RESID 55 (K): C 172.519 172.519 175.670 -3.151 RESID 55 (K): CA 57.944 57.944 55.225 2.719 RESID 55 (K): CB 32.632 32.632 34.243 -1.611 RESID 55 (K): H 7.612 7.612 7.593 0.019 RESID 56 (D): N 119.214 119.214 116.980 2.234 RESID 56 (D): HA 4.117 4.117 4.382 -0.265 RESID 56 (D): C 173.700 173.700 176.991 -3.291 RESID 56 (D): CA 55.384 55.384 55.904 -0.520 RESID 56 (D): CB 39.170 39.170 39.790 -0.620 RESID 56 (D): H 8.555 8.555 8.925 -0.370 RESID 57 (R): N 116.006 116.006 116.825 -0.819 RESID 57 (R): HA 3.880 3.880 4.179 -0.299 RESID 57 (R): C 171.638 171.638 176.163 -4.525 RESID 57 (R): CA 55.927 55.927 58.176 -2.249 RESID 57 (R): CB 32.157 32.157 30.503 1.654 RESID 57 (R): H 7.352 7.352 8.664 -1.312 RESID 58 (C): N 115.000 115.000 115.917 -0.917 RESID 58 (C): HA 5.574 5.574 4.574 1.000 RESID 58 (C): C 175.576 175.576 172.869 2.707 RESID 58 (C): CA 52.852 52.852 57.746 -4.894 RESID 58 (C): CB 43.576 43.576 29.148 14.428 RESID 58 (C): H 7.587 7.587 7.846 -0.259 RESID 59 (R): N 123.440 123.440 120.622 2.818 RESID 59 (R): HA 4.760 4.760 4.487 0.273 RESID 59 (R): C 173.566 173.566 174.647 -1.081 RESID 59 (R): CA 54.239 54.239 55.063 -0.824 RESID 59 (R): CB 32.802 32.802 33.934 -1.132 RESID 59 (R): H 8.984 8.984 8.631 0.353 RESID 60 (R): N 125.644 125.644 120.074 5.570 RESID 60 (R): HA 3.651 3.651 4.501 -0.850 RESID 60 (R): C 172.119 172.119 174.413 -2.294 RESID 60 (R): CA 58.298 58.298 54.800 3.498 RESID 60 (R): CB 31.268 31.268 33.047 -1.778 RESID 60 (R): H 9.163 9.163 8.328 0.835 RESID 61 (K): N 124.217 124.217 120.980 3.237 RESID 61 (K): HA 4.117 4.117 4.510 -0.393 RESID 61 (K): C 173.791 173.791 175.871 -2.080 RESID 61 (K): CA 57.198 57.198 54.088 3.110 RESID 61 (K): CB 35.214 35.214 34.827 0.387 RESID 61 (K): H 8.601 8.601 8.365 0.236 RESID 62 (S): N 114.120 114.120 116.998 -2.878 RESID 62 (S): HA 4.765 4.765 4.293 0.472 RESID 62 (S): C 175.019 175.019 174.532 0.487 RESID 62 (S): CA 58.227 58.227 59.485 -1.258 RESID 62 (S): CB 65.387 65.387 63.830 1.557 RESID 62 (S): H 8.494 8.494 8.526 -0.032 RESID 63 (C): N 122.858 122.858 120.596 2.262 RESID 63 (C): HA 4.068 4.068 4.389 -0.321 RESID 63 (C): C 176.076 176.076 174.455 1.621 RESID 63 (C): CA 61.267 61.267 58.591 2.676 RESID 63 (C): CB 40.768 40.768 29.212 11.556 RESID 63 (C): H 8.359 8.359 8.254 0.105 RESID 64 (R): N 118.145 118.145 119.769 -1.624 RESID 64 (R): HA 4.166 4.166 4.773 -0.607 RESID 64 (R): C 173.077 173.077 174.856 -1.779 RESID 64 (R): CA 55.980 55.980 55.932 0.048 RESID 64 (R): CB 30.459 30.459 32.012 -1.553 RESID 64 (R): H 8.496 8.496 8.882 -0.386 RESID 65 (N): N 122.302 122.302 120.376 1.926 RESID 65 (N): HA 4.734 4.734 5.365 -0.631 RESID 65 (N): C 175.117 175.117 174.460 0.657 RESID 65 (N): CA 52.112 52.112 52.264 -0.152 RESID 65 (N): CB 38.367 38.367 39.665 -1.298 RESID 65 (N): H 8.691 8.691 9.140 -0.449 RESID 67 (P): HA 4.483 4.483 4.315 0.168 RESID 67 (P): C 172.228 172.228 176.776 -4.548 RESID 67 (P): CA 61.666 61.666 63.163 -1.497 RESID 67 (P): CB 32.487 32.487 31.713 0.774 RESID 68 (D): N 118.184 118.184 119.588 -1.404 RESID 68 (D): HA 4.642 4.642 4.340 0.302 RESID 68 (D): C 173.951 173.951 174.073 -0.122 RESID 68 (D): CA 53.179 53.179 54.474 -1.295 RESID 68 (D): CB 40.499 40.499 39.767 0.732 RESID 68 (D): H 8.201 8.201 7.916 0.285 RESID 69 (P): HA 4.236 4.236 4.491 -0.255 RESID 69 (P): C 172.350 172.350 178.109 -5.759 RESID 69 (P): CA 61.911 61.911 62.094 -0.184 RESID 69 (P): CB 31.235 31.235 33.003 -1.768 RESID 70 (V): N 125.745 125.745 120.913 4.832 RESID 70 (V): HA 3.659 3.659 3.695 -0.036 RESID 70 (V): C 171.231 171.231 176.880 -5.649 RESID 70 (V): CA 64.664 64.664 65.032 -0.368 RESID 70 (V): CB 30.851 30.851 31.732 -0.881 RESID 70 (V): H 8.251 8.251 8.588 -0.337 RESID 71 (N): N 119.702 119.702 116.656 3.046 RESID 71 (N): HA 4.001 4.001 4.742 -0.741 RESID 71 (N): C 176.167 176.167 175.539 0.628 RESID 71 (N): CA 55.520 55.520 52.936 2.584 RESID 71 (N): CB 36.242 36.242 38.181 -1.939 RESID 71 (N): H 8.994 8.994 8.158 0.836 RESID 72 (G): N 104.254 104.254 107.940 -3.686 RESID 72 (G): C 177.732 177.732 173.782 3.950 RESID 72 (G): CA 47.098 47.098 45.750 1.348 RESID 72 (G): H 7.637 7.637 7.739 -0.102 RESID 73 (M): N 116.529 116.529 119.098 -2.569 RESID 73 (M): HA 4.887 4.887 4.715 0.172 RESID 73 (M): C 175.128 175.128 174.115 1.013 RESID 73 (M): CA 54.890 54.890 54.075 0.815 RESID 73 (M): CB 36.837 36.837 30.985 5.851 RESID 73 (M): H 8.819 8.819 7.992 0.827 RESID 74 (V): N 122.511 122.511 121.797 0.714 RESID 74 (V): HA 4.603 4.603 4.703 -0.100 RESID 74 (V): C 176.573 176.573 174.285 2.288 RESID 74 (V): CA 59.009 59.009 59.616 -0.607 RESID 74 (V): CB 34.502 34.502 35.108 -0.606 RESID 74 (V): H 8.796 8.796 7.869 0.927 RESID 75 (H): N 125.200 125.200 125.819 -0.619 RESID 75 (H): HA 4.714 4.714 4.868 -0.154 RESID 75 (H): C 175.500 175.500 173.314 2.186 RESID 75 (H): CA 53.685 53.685 53.903 -0.218 RESID 75 (H): CB 29.008 29.008 33.269 -4.261 RESID 75 (H): H 8.977 8.977 8.136 0.841 RESID 76 (V): N 127.456 127.456 122.962 4.494 RESID 76 (V): HA 4.172 4.172 4.237 -0.065 RESID 76 (V): C 173.257 173.257 174.437 -1.180 RESID 76 (V): CA 62.198 62.198 60.672 1.526 RESID 76 (V): CB 31.340 31.340 33.397 -2.057 RESID 76 (V): H 8.926 8.926 8.565 0.361 RESID 77 (I): N 126.756 126.756 127.946 -1.190 RESID 77 (I): HA 4.151 4.151 4.142 0.009 RESID 77 (I): C 172.744 172.744 177.063 -4.319 RESID 77 (I): CA 62.934 62.934 63.204 -0.270 RESID 77 (I): CB 39.172 39.172 38.481 0.691 RESID 77 (I): H 7.978 7.978 8.553 -0.575 RESID 78 (K): N 123.427 123.427 119.733 3.694 RESID 78 (K): HA 4.577 4.577 4.189 0.388 RESID 78 (K): C 172.800 172.800 177.456 -4.656 RESID 78 (K): CA 55.383 55.383 57.427 -2.044 RESID 78 (K): CB 32.852 32.852 32.933 -0.081 RESID 78 (K): H 9.415 9.415 8.568 0.847 RESID 79 (G): N 108.777 108.777 105.906 2.871 RESID 79 (G): C 176.221 176.221 173.840 2.381 RESID 79 (G): CA 44.882 44.882 44.745 0.137 RESID 79 (G): H 7.857 7.857 8.452 -0.595 RESID 80 (I): N 109.131 109.131 116.879 -7.748 RESID 80 (I): HA 4.958 4.958 4.134 0.824 RESID 80 (I): C 174.883 174.883 173.738 1.145 RESID 80 (I): CA 60.657 60.657 61.172 -0.515 RESID 80 (I): CB 38.711 38.711 36.160 2.551 RESID 80 (I): H 8.076 8.076 8.184 -0.108 RESID 81 (Q): N 116.732 116.732 119.411 -2.679 RESID 81 (Q): HA 4.666 4.666 4.552 0.114 RESID 81 (Q): C 172.989 172.989 173.509 -0.520 RESID 81 (Q): CA 55.501 55.501 54.355 1.146 RESID 81 (Q): CB 30.674 30.674 30.797 -0.123 RESID 81 (Q): H 7.682 7.682 7.920 -0.238 RESID 82 (F): N 119.773 119.773 122.548 -2.775 RESID 82 (F): HA 3.880 3.880 4.016 -0.136 RESID 82 (F): C 173.680 173.680 176.193 -2.513 RESID 82 (F): CA 58.685 58.685 60.048 -1.363 RESID 82 (F): CB 40.119 40.119 39.361 0.758 RESID 82 (F): H 8.615 8.615 7.958 0.657 RESID 83 (G): N 119.507 119.507 114.543 4.964 RESID 83 (G): C 174.662 174.662 173.464 1.198 RESID 83 (G): CA 44.491 44.491 45.055 -0.564 RESID 83 (G): H 9.086 9.086 7.885 1.201 RESID 84 (S): N 118.128 118.128 115.516 2.612 RESID 84 (S): HA 4.415 4.415 4.861 -0.446 RESID 84 (S): C 177.247 177.247 172.611 4.636 RESID 84 (S): CA 60.111 60.111 56.983 3.127 RESID 84 (S): CB 64.281 64.281 66.875 -2.594 RESID 84 (S): H 8.573 8.573 7.457 1.116 RESID 85 (Q): N 119.913 119.913 122.925 -3.012 RESID 85 (Q): HA 5.819 5.819 5.729 0.090 RESID 85 (Q): C 172.795 172.795 174.675 -1.880 RESID 85 (Q): CA 54.165 54.165 54.256 -0.091 RESID 85 (Q): CB 32.744 32.744 32.357 0.387 RESID 85 (Q): H 8.211 8.211 8.662 -0.451 RESID 86 (I): N 119.724 119.724 119.081 0.643 RESID 86 (I): HA 4.757 4.757 4.972 -0.215 RESID 86 (I): C 174.969 174.969 173.884 1.085 RESID 86 (I): CA 59.827 59.827 58.544 1.283 RESID 86 (I): CB 40.794 40.794 41.801 -1.007 RESID 86 (I): H 9.215 9.215 9.046 0.169 RESID 87 (K): N 117.135 117.135 119.112 -1.977 RESID 87 (K): HA 5.235 5.235 4.706 0.529 RESID 87 (K): C 174.599 174.599 175.446 -0.847 RESID 87 (K): CA 53.713 53.713 53.828 -0.114 RESID 87 (K): CB 36.827 36.827 34.722 2.105 RESID 87 (K): H 7.600 7.600 8.827 -1.227 RESID 88 (Y): N 119.004 119.004 120.387 -1.383 RESID 88 (Y): HA 5.422 5.422 4.807 0.615 RESID 88 (Y): C 174.407 174.407 175.365 -0.958 RESID 88 (Y): CA 56.935 56.935 56.470 0.465 RESID 88 (Y): CB 43.959 43.959 38.575 5.384 RESID 88 (Y): H 8.601 8.601 8.911 -0.310 RESID 89 (S): N 113.228 113.228 115.020 -1.792 RESID 89 (S): HA 4.668 4.668 4.549 0.119 RESID 89 (S): C 177.136 177.136 174.968 2.168 RESID 89 (S): CA 57.291 57.291 58.208 -0.917 RESID 89 (S): CB 66.534 66.534 64.232 2.302 RESID 89 (S): H 9.007 9.007 7.881 1.126 RESID 90 (C): N 116.009 116.009 122.841 -6.832 RESID 90 (C): HA 5.421 5.421 4.270 1.151 RESID 90 (C): C 173.812 173.812 174.519 -0.707 RESID 90 (C): CA 53.084 53.084 58.083 -4.999 RESID 90 (C): CB 41.404 41.404 26.637 14.767 RESID 90 (C): H 8.806 8.806 8.070 0.736 RESID 91 (T): N 120.813 120.813 111.730 9.083 RESID 91 (T): HA 3.994 3.994 4.342 -0.348 RESID 91 (T): C 176.445 176.445 174.117 2.328 RESID 91 (T): CA 63.440 63.440 61.048 2.392 RESID 91 (T): CB 69.608 69.608 70.800 -1.192 RESID 91 (T): H 8.737 8.737 7.062 1.675 RESID 92 (K): N 124.963 124.963 123.777 1.186 RESID 92 (K): HA 4.104 4.104 4.215 -0.111 RESID 92 (K): C 172.310 172.310 177.614 -5.304 RESID 92 (K): CA 58.887 58.887 58.900 -0.013 RESID 92 (K): CB 32.139 32.139 32.756 -0.617 RESID 92 (K): H 8.325 8.325 8.653 -0.328 RESID 93 (G): N 113.608 113.608 107.854 5.754 RESID 93 (G): C 175.127 175.127 173.036 2.091 RESID 93 (G): CA 44.711 44.711 44.337 0.374 RESID 93 (G): H 8.827 8.827 8.160 0.667 RESID 94 (Y): N 119.900 119.900 119.940 -0.040 RESID 94 (Y): HA 4.642 4.642 4.818 -0.176 RESID 94 (Y): C 174.548 174.548 173.365 1.183 RESID 94 (Y): CA 57.158 57.158 56.149 1.009 RESID 94 (Y): CB 40.194 40.194 39.815 0.379 RESID 94 (Y): H 8.281 8.281 7.468 0.813 RESID 95 (R): N 122.431 122.431 120.613 1.818 RESID 95 (R): HA 4.528 4.528 4.223 0.305 RESID 95 (R): C 175.179 175.179 174.105 1.074 RESID 95 (R): CA 54.553 54.553 54.524 0.029 RESID 95 (R): CB 32.201 32.201 32.169 0.032 RESID 95 (R): H 9.608 9.608 8.372 1.236 RESID 96 (L): N 125.652 125.652 124.128 1.524 RESID 96 (L): HA 4.662 4.662 4.660 0.002 RESID 96 (L): C 172.420 172.420 176.657 -4.237 RESID 96 (L): CA 56.503 56.503 53.988 2.515 RESID 96 (L): CB 42.806 42.806 43.912 -1.106 RESID 96 (L): H 8.231 8.231 8.310 -0.079 RESID 97 (I): N 131.597 131.597 125.224 6.373 RESID 97 (I): HA 4.240 4.240 3.934 0.306 RESID 97 (I): C 174.158 174.158 176.613 -2.455 RESID 97 (I): CA 61.169 61.169 61.653 -0.484 RESID 97 (I): CB 37.803 37.803 37.906 -0.103 RESID 97 (I): H 9.661 9.661 8.539 1.122 RESID 98 (G): N 116.731 116.731 106.976 9.755 RESID 98 (G): C 176.923 176.923 173.494 3.429 RESID 98 (G): CA 43.064 43.064 43.598 -0.534 RESID 98 (G): H 8.465 8.465 7.622 0.843 RESID 99 (S): N 116.632 116.632 115.428 1.204 RESID 99 (S): HA 4.509 4.509 4.521 -0.012 RESID 99 (S): C 175.013 175.013 175.486 -0.473 RESID 99 (S): CA 58.328 58.328 58.793 -0.465 RESID 99 (S): CB 63.996 63.996 64.597 -0.601 RESID 99 (S): H 8.759 8.759 8.161 0.598 RESID 100 (S): N 116.696 116.696 117.478 -0.782 RESID 100 (S): HA 4.447 4.447 4.529 -0.082 RESID 100 (S): C 175.403 175.403 174.124 1.279 RESID 100 (S): CA 59.209 59.209 58.897 0.312 RESID 100 (S): CB 64.035 64.035 63.353 0.682 RESID 100 (S): H 8.617 8.617 8.808 -0.191 RESID 101 (S): N 115.247 115.247 115.315 -0.068 RESID 101 (S): HA 5.346 5.346 5.059 0.287 RESID 101 (S): C 176.888 176.888 172.661 4.227 RESID 101 (S): CA 57.021 57.021 57.295 -0.274 RESID 101 (S): CB 66.391 66.391 66.162 0.229 RESID 101 (S): H 7.952 7.952 7.579 0.373 RESID 102 (A): N 121.438 121.438 122.060 -0.622 RESID 102 (A): HA 5.087 5.087 5.280 -0.193 RESID 102 (A): C 173.807 173.807 175.910 -2.103 RESID 102 (A): CA 51.823 51.823 50.702 1.121 RESID 102 (A): CB 24.071 24.071 22.555 1.516 RESID 102 (A): H 8.286 8.286 8.844 -0.558 RESID 103 (T): N 118.007 118.007 118.882 -0.875 RESID 103 (T): HA 5.560 5.560 5.281 0.279 RESID 103 (T): C 176.159 176.159 174.133 2.026 RESID 103 (T): CA 61.342 61.342 61.944 -0.602 RESID 103 (T): CB 71.171 71.171 70.911 0.260 RESID 103 (T): H 9.636 9.636 10.001 -0.365 RESID 104 (C): N 127.602 127.602 127.453 0.149 RESID 104 (C): HA 4.366 4.366 5.065 -0.699 RESID 104 (C): C 174.892 174.892 174.568 0.324 RESID 104 (C): CA 55.479 55.479 59.267 -3.788 RESID 104 (C): CB 39.185 39.185 26.833 12.352 RESID 104 (C): H 8.338 8.338 8.694 -0.356 RESID 105 (I): N 126.775 126.775 122.721 4.054 RESID 105 (I): HA 4.909 4.909 5.073 -0.164 RESID 105 (I): C 174.390 174.390 173.717 0.673 RESID 105 (I): CA 60.221 60.221 58.813 1.408 RESID 105 (I): CB 42.522 42.522 41.375 1.147 RESID 105 (I): H 9.375 9.375 9.311 0.064 RESID 106 (I): N 118.256 118.256 122.581 -4.325 RESID 106 (I): HA 4.070 4.070 4.396 -0.326 RESID 106 (I): C 172.560 172.560 176.951 -4.391 RESID 106 (I): CA 61.889 61.889 59.642 2.248 RESID 106 (I): CB 39.685 39.685 37.645 2.040 RESID 106 (I): H 8.041 8.041 8.340 -0.299 RESID 107 (S): N 120.167 120.167 122.555 -2.388 RESID 107 (S): HA 4.376 4.376 4.414 -0.038 RESID 107 (S): C 174.594 174.594 175.555 -0.961 RESID 107 (S): CA 57.111 57.111 58.840 -1.730 RESID 107 (S): CB 63.835 63.835 64.267 -0.432 RESID 107 (S): H 8.013 8.013 8.835 -0.822 RESID 108 (G): N 119.089 119.089 110.728 8.361 RESID 108 (G): C 174.665 174.665 174.146 0.519 RESID 108 (G): CA 47.488 47.488 45.404 2.084 RESID 108 (G): H 9.116 9.116 7.572 1.544 RESID 109 (D): N 127.143 127.143 123.063 4.080 RESID 109 (D): HA 4.761 4.761 4.538 0.223 RESID 109 (D): C 173.724 173.724 176.563 -2.839 RESID 109 (D): CA 53.723 53.723 56.036 -2.313 RESID 109 (D): CB 41.232 41.232 41.202 0.030 RESID 109 (D): H 8.845 8.845 8.317 0.528 RESID 110 (T): N 115.044 115.044 110.518 4.526 RESID 110 (T): HA 4.663 4.663 4.525 0.138 RESID 110 (T): C 175.636 175.636 172.142 3.494 RESID 110 (T): CA 58.612 58.612 59.860 -1.248 RESID 110 (T): CB 71.146 71.146 70.374 0.772 RESID 110 (T): H 8.134 8.134 7.429 0.705 RESID 111 (V): N 115.728 115.728 118.450 -2.722 RESID 111 (V): HA 5.315 5.315 4.754 0.561 RESID 111 (V): C 174.752 174.752 174.128 0.624 RESID 111 (V): CA 58.641 58.641 59.541 -0.900 RESID 111 (V): CB 33.824 33.824 32.451 1.373 RESID 111 (V): H 8.310 8.310 8.395 -0.085 RESID 112 (I): N 117.116 117.116 119.906 -2.790 RESID 112 (I): HA 4.506 4.506 4.576 -0.070 RESID 112 (I): C 174.637 174.637 173.445 1.192 RESID 112 (I): CA 59.495 59.495 59.509 -0.014 RESID 112 (I): CB 43.191 43.191 41.731 1.460 RESID 112 (I): H 8.945 8.945 8.828 0.117 RESID 113 (W): N 121.755 121.755 121.433 0.322 RESID 113 (W): HA 5.107 5.107 5.072 0.035 RESID 113 (W): C 170.413 170.413 176.498 -6.085 RESID 113 (W): CA 56.377 56.377 56.847 -0.470 RESID 113 (W): CB 30.296 30.296 31.546 -1.250 RESID 113 (W): H 7.567 7.567 8.347 -0.780 RESID 114 (D): N 123.286 123.286 119.294 3.992 RESID 114 (D): HA 4.207 4.207 4.543 -0.336 RESID 114 (D): C 174.083 174.083 176.400 -2.317 RESID 114 (D): CA 55.401 55.401 54.504 0.897 RESID 114 (D): CB 40.149 40.149 40.980 -0.831 RESID 114 (D): H 9.451 9.451 8.609 0.842 RESID 115 (Q): N 116.139 116.139 119.836 -3.697 RESID 115 (Q): HA 4.745 4.745 4.205 0.540 RESID 115 (Q): C 173.639 173.639 177.086 -3.447 RESID 115 (Q): CA 53.183 53.183 56.667 -3.484 RESID 115 (Q): CB 32.323 32.323 29.248 3.075 RESID 115 (Q): H 7.305 7.305 8.029 -0.724 RESID 116 (E): N 120.881 120.881 125.630 -4.749 RESID 116 (E): HA 4.330 4.330 4.205 0.125 RESID 116 (E): C 173.578 173.578 176.233 -2.655 RESID 116 (E): CA 55.157 55.157 58.670 -3.513 RESID 116 (E): CB 30.215 30.215 29.998 0.216 RESID 116 (E): H 8.615 8.615 8.825 -0.210 RESID 117 (T): N 119.889 119.889 109.166 10.723 RESID 117 (T): HA 3.609 3.609 4.353 -0.744 RESID 117 (T): C 176.699 176.699 171.831 4.868 RESID 117 (T): CA 61.757 61.757 60.396 1.361 RESID 117 (T): CB 69.799 69.799 69.995 -0.196 RESID 117 (T): H 8.075 8.075 7.480 0.595 RESID 118 (P): HA 4.532 4.532 4.289 0.243 RESID 118 (P): C 175.300 175.300 175.723 -0.423 RESID 118 (P): CA 62.360 62.360 62.833 -0.473 RESID 118 (P): CB 32.888 32.888 31.761 1.127 RESID 119 (I): N 114.729 114.729 122.016 -7.287 RESID 119 (I): HA 4.287 4.287 4.262 0.025 RESID 119 (I): C 174.748 174.748 174.736 0.012 RESID 119 (I): CA 59.242 59.242 60.754 -1.512 RESID 119 (I): CB 41.184 41.184 41.897 -0.713 RESID 119 (I): H 7.874 7.874 8.033 -0.159 RESID 120 (C): N 123.444 123.444 125.569 -2.125 RESID 120 (C): HA 5.550 5.550 4.934 0.616 RESID 120 (C): C 175.583 175.583 174.461 1.122 RESID 120 (C): CA 53.694 53.694 57.870 -4.176 RESID 120 (C): CB 41.450 41.450 28.371 13.079 RESID 120 (C): H 8.583 8.583 8.474 0.109 RESID 121 (D): N 124.459 124.459 125.401 -0.942 RESID 121 (D): HA 5.307 5.307 4.527 0.780 RESID 121 (D): C 174.495 174.495 176.566 -2.071 RESID 121 (D): CA 52.217 52.217 55.153 -2.936 RESID 121 (D): CB 44.403 44.403 41.424 2.979 RESID 121 (D): H 9.309 9.309 9.176 0.133 N HA C CA CB H RESID 3 (N): 4.746 0.732 0.622 -1.268 2.540 0.119 RESID 4 (A): 5.849 -0.278 -3.206 -0.426 -1.677 0.306 RESID 5 (P): ----- -0.523 -4.177 -1.503 -0.459 ----- RESID 6 (E): 6.824 -0.216 -1.436 0.325 0.395 0.457 RESID 7 (W): 2.120 -0.982 -0.588 3.419 -1.054 0.245 RESID 8 (L): -5.207 0.252 ----- 0.047 -0.852 -0.207 RESID 9 (P): ----- 0.434 -4.879 -0.517 0.178 ----- RESID 10 (F): -10.901 -0.090 -0.533 -4.181 3.537 -1.955 RESID 11 (A): 1.450 0.239 -0.264 0.946 3.683 -0.783 RESID 12 (R): -2.897 -0.088 4.573 ----- 0.470 1.311 RESID 13 (P): ----- -1.004 -5.443 -1.092 -1.424 ----- RESID 14 (T): 1.459 -0.475 -1.109 -0.045 -1.440 -0.102 RESID 15 (Q): 1.280 0.124 -1.670 -2.379 2.563 -0.209 RESID 16 (L): 3.854 0.223 -5.351 -1.495 0.362 0.296 RESID 17 (T): 5.872 0.804 0.752 -4.095 1.452 0.397 RESID 18 (D): 6.717 -0.068 -2.142 -0.721 -2.095 0.876 RESID 19 (E): 1.653 -0.413 -1.886 1.410 -0.445 0.515 RESID 20 (F): -1.500 0.384 -1.637 -4.333 0.882 0.319 RESID 21 (E): -1.243 0.271 -0.101 -1.598 -0.408 -1.091 RESID 22 (F): -1.211 0.086 3.688 -0.648 -0.538 0.477 RESID 23 (P): ----- -0.149 -5.409 -0.051 0.431 ----- RESID 24 (I): 2.969 -0.395 -5.426 0.992 -0.015 -0.324 RESID 25 (G): 1.732 ----- 0.684 -0.456 ----- 0.481 RESID 26 (T): -1.088 -0.514 3.293 3.718 -0.193 0.269 RESID 27 (Y): -0.761 1.076 -1.894 -2.070 1.359 -0.194 RESID 28 (L): -4.185 0.079 -3.284 -0.348 2.218 0.768 RESID 29 (N): 0.727 0.018 0.871 1.950 0.353 -0.650 RESID 30 (Y): 3.666 0.026 -0.116 -0.171 3.869 1.376 RESID 31 (E): -8.474 0.092 -1.031 -1.456 -0.157 0.017 RESID 32 (C): -2.800 0.466 -2.432 -4.160 11.105 0.864 RESID 33 (R): -2.721 ----- 0.362 0.343 -0.649 -0.184 RESID 34 (P): ----- 0.179 ----- -0.988 -0.370 ----- RESID 35 (G): 7.515 ----- 3.989 -0.922 ----- -0.112 RESID 36 (Y): -1.287 0.441 -1.348 -0.579 0.298 0.620 RESID 37 (S): -1.795 0.558 -0.194 -4.131 1.838 1.095 RESID 38 (G): 3.669 ----- 2.346 0.762 ----- 0.699 RESID 39 (R): 1.790 0.542 1.333 0.565 -0.023 -0.047 RESID 40 (P): ----- 0.405 -1.999 1.379 0.264 ----- RESID 41 (F): -3.164 0.401 1.829 -0.975 -0.653 -0.085 RESID 42 (S): -3.700 0.947 0.732 -1.731 2.028 0.095 RESID 43 (I): -2.857 0.485 -0.210 -0.214 1.353 0.934 RESID 44 (I): -4.485 0.360 -3.258 0.400 1.772 0.335 RESID 45 (C): -1.765 -0.430 -1.428 -4.665 15.002 -1.157 RESID 46 (L): 10.816 0.436 -4.990 -2.911 2.177 0.612 RESID 47 (K): -2.713 -0.343 -2.372 2.945 -1.890 0.389 RESID 48 (N): -9.826 0.220 ----- -0.458 -1.208 -0.934 RESID 49 (S): 6.103 -0.127 ----- -0.015 -0.265 0.164 RESID 50 (V): -1.062 0.427 -1.071 -4.436 2.297 -0.789 RESID 51 (W): 7.807 0.427 -5.485 -0.640 -1.169 0.724 RESID 52 (T): 4.279 0.455 0.720 -2.215 1.315 0.481 RESID 53 (G): 0.313 ----- 0.421 0.917 ----- 0.606 RESID 54 (A): -1.746 0.019 -4.244 -0.639 2.125 0.048 RESID 55 (K): -0.186 -0.741 -3.151 2.719 -1.611 0.019 RESID 56 (D): 2.234 -0.265 -3.291 -0.520 -0.620 -0.370 RESID 57 (R): -0.819 -0.299 -4.525 -2.249 1.654 -1.312 RESID 58 (C): -0.917 1.000 2.707 -4.894 14.428 -0.259 RESID 59 (R): 2.818 0.273 -1.081 -0.824 -1.132 0.353 RESID 60 (R): 5.570 -0.850 -2.294 3.498 -1.778 0.835 RESID 61 (K): 3.237 -0.393 -2.080 3.110 0.387 0.236 RESID 62 (S): -2.878 0.472 0.487 -1.258 1.557 -0.032 RESID 63 (C): 2.262 -0.321 1.621 2.676 11.556 0.105 RESID 64 (R): -1.624 -0.607 -1.779 0.048 -1.553 -0.386 RESID 65 (N): 1.926 -0.631 0.657 -0.152 -1.298 -0.449 RESID 67 (P): ----- 0.168 -4.548 -1.497 0.774 ----- RESID 68 (D): -1.404 0.302 -0.122 -1.295 0.732 0.285 RESID 69 (P): ----- -0.255 -5.759 -0.184 -1.768 ----- RESID 70 (V): 4.832 -0.036 -5.649 -0.368 -0.881 -0.337 RESID 71 (N): 3.046 -0.741 0.628 2.584 -1.939 0.836 RESID 72 (G): -3.686 ----- 3.950 1.348 ----- -0.102 RESID 73 (M): -2.569 0.172 1.013 0.815 5.851 0.827 RESID 74 (V): 0.714 -0.100 2.288 -0.607 -0.606 0.927 RESID 75 (H): -0.619 -0.154 2.186 -0.218 -4.261 0.841 RESID 76 (V): 4.494 -0.065 -1.180 1.526 -2.057 0.361 RESID 77 (I): -1.190 0.009 -4.319 -0.270 0.691 -0.575 RESID 78 (K): 3.694 0.388 -4.656 -2.044 -0.081 0.847 RESID 79 (G): 2.871 ----- 2.381 0.137 ----- -0.595 RESID 80 (I): -7.748 0.824 1.145 -0.515 2.551 -0.108 RESID 81 (Q): -2.679 0.114 -0.520 1.146 -0.123 -0.238 RESID 82 (F): -2.775 -0.136 -2.513 -1.363 0.758 0.657 RESID 83 (G): 4.964 ----- 1.198 -0.564 ----- 1.201 RESID 84 (S): 2.612 -0.446 4.636 3.127 -2.594 1.116 RESID 85 (Q): -3.012 0.090 -1.880 -0.091 0.387 -0.451 RESID 86 (I): 0.643 -0.215 1.085 1.283 -1.007 0.169 RESID 87 (K): -1.977 0.529 -0.847 -0.114 2.105 -1.227 RESID 88 (Y): -1.383 0.615 -0.958 0.465 5.384 -0.310 RESID 89 (S): -1.792 0.119 2.168 -0.917 2.302 1.126 RESID 90 (C): -6.832 1.151 -0.707 -4.999 14.767 0.736 RESID 91 (T): 9.083 -0.348 2.328 2.392 -1.192 1.675 RESID 92 (K): 1.186 -0.111 -5.304 -0.013 -0.617 -0.328 RESID 93 (G): 5.754 ----- 2.091 0.374 ----- 0.667 RESID 94 (Y): -0.040 -0.176 1.183 1.009 0.379 0.813 RESID 95 (R): 1.818 0.305 1.074 0.029 0.032 1.236 RESID 96 (L): 1.524 0.002 -4.237 2.515 -1.106 -0.079 RESID 97 (I): 6.373 0.306 -2.455 -0.484 -0.103 1.122 RESID 98 (G): 9.755 ----- 3.429 -0.534 ----- 0.843 RESID 99 (S): 1.204 -0.012 -0.473 -0.465 -0.601 0.598 RESID 100 (S): -0.782 -0.082 1.279 0.312 0.682 -0.191 RESID 101 (S): -0.068 0.287 4.227 -0.274 0.229 0.373 RESID 102 (A): -0.622 -0.193 -2.103 1.121 1.516 -0.558 RESID 103 (T): -0.875 0.279 2.026 -0.602 0.260 -0.365 RESID 104 (C): 0.149 -0.699 0.324 -3.788 12.352 -0.356 RESID 105 (I): 4.054 -0.164 0.673 1.408 1.147 0.064 RESID 106 (I): -4.325 -0.326 -4.391 2.248 2.040 -0.299 RESID 107 (S): -2.388 -0.038 -0.961 -1.730 -0.432 -0.822 RESID 108 (G): 8.361 ----- 0.519 2.084 ----- 1.544 RESID 109 (D): 4.080 0.223 -2.839 -2.313 0.030 0.528 RESID 110 (T): 4.526 0.138 3.494 -1.248 0.772 0.705 RESID 111 (V): -2.722 0.561 0.624 -0.900 1.373 -0.085 RESID 112 (I): -2.790 -0.070 1.192 -0.014 1.460 0.117 RESID 113 (W): 0.322 0.035 -6.085 -0.470 -1.250 -0.780 RESID 114 (D): 3.992 -0.336 -2.317 0.897 -0.831 0.842 RESID 115 (Q): -3.697 0.540 -3.447 -3.484 3.075 -0.724 RESID 116 (E): -4.749 0.125 -2.655 -3.513 0.216 -0.210 RESID 117 (T): 10.723 -0.744 4.868 1.361 -0.196 0.595 RESID 118 (P): ----- 0.243 -0.423 -0.473 1.127 ----- RESID 119 (I): -7.287 0.025 0.012 -1.512 -0.713 -0.159 RESID 120 (C): -2.125 0.616 1.122 -4.176 13.079 0.109 RESID 121 (D): -0.942 0.780 -2.071 -2.936 2.979 0.133 DATA CS_STAT_INFO N RMS: 4.237 ppm Count: 110 Average Difference: -0.515 +/- 4.225 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 128 Average Difference: -0.081 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 2.781 ppm Count: 115 Average Difference: 0.770 +/- 2.684 ppm DATA CS_STAT_INFO CA RMS: 1.967 ppm Count: 118 Average Difference: 0.442 +/- 1.925 ppm DATA CS_STAT_INFO CB RMS: 4.092 ppm Count: 109 Average Difference: -1.326 +/- 3.889 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 110 Average Difference: -0.177 +/- 0.662 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.132 -0.165 RESID 2 (C): HA 4.527 4.527 4.727 -0.200 RESID 2 (C): C 174.023 174.023 175.324 -1.301 RESID 2 (C): CA 58.972 58.972 58.857 0.115 RESID 2 (C): CB 45.059 45.059 26.876 18.183 RESID 2 (C): H 9.327 9.327 8.527 0.800 RESID 3 (N): N 119.722 119.722 115.651 4.071 RESID 3 (N): HA 5.249 5.249 4.743 0.506 RESID 3 (N): C 175.027 175.027 174.474 0.553 RESID 3 (N): CA 52.513 52.513 53.898 -1.385 RESID 3 (N): CB 39.643 39.643 37.052 2.591 RESID 3 (N): H 8.686 8.686 8.461 0.225 RESID 4 (A): N 122.403 122.403 117.949 4.454 RESID 4 (A): HA 4.429 4.429 4.677 -0.248 RESID 4 (A): C 173.517 173.517 176.285 -2.768 RESID 4 (A): CA 51.813 51.813 52.510 -0.697 RESID 4 (A): CB 16.987 16.987 18.801 -1.814 RESID 4 (A): H 8.401 8.401 8.332 0.069 RESID 5 (P): HA 3.908 3.908 4.291 -0.383 RESID 5 (P): C 172.806 172.806 176.831 -4.025 RESID 5 (P): CA 62.451 62.451 63.978 -1.527 RESID 5 (P): CB 31.552 31.552 31.938 -0.386 RESID 6 (E): N 121.296 121.296 116.600 4.696 RESID 6 (E): HA 4.191 4.191 4.456 -0.265 RESID 6 (E): C 172.835 172.835 175.206 -2.371 RESID 6 (E): CA 56.175 56.175 55.939 0.236 RESID 6 (E): CB 29.964 29.964 29.213 0.751 RESID 6 (E): H 8.443 8.443 8.293 0.150 RESID 7 (W): N 124.746 124.746 123.072 1.674 RESID 7 (W): HA 3.932 3.932 4.749 -0.817 RESID 7 (W): C 174.236 174.236 175.138 -0.902 RESID 7 (W): CA 59.912 59.912 56.882 3.030 RESID 7 (W): CB 29.033 29.033 29.763 -0.730 RESID 7 (W): H 8.674 8.674 8.506 0.168 RESID 8 (L): N 125.782 125.782 131.457 -5.675 RESID 8 (L): HA 4.556 4.556 4.152 0.404 RESID 8 (L): CA 49.965 49.965 50.163 -0.198 RESID 8 (L): CB 42.893 42.893 42.984 -0.091 RESID 8 (L): H 7.922 7.922 8.115 -0.193 RESID 9 (P): HA 3.598 3.598 3.001 0.597 RESID 9 (P): C 172.961 172.961 176.258 -3.297 RESID 9 (P): CA 63.540 63.540 63.792 -0.252 RESID 9 (P): CB 31.437 31.437 31.443 -0.006 RESID 10 (F): N 106.863 106.863 112.110 -5.247 RESID 10 (F): HA 3.609 3.609 4.502 -0.893 RESID 10 (F): C 175.535 175.535 173.623 1.912 RESID 10 (F): CA 53.857 53.857 55.269 -1.411 RESID 10 (F): CB 40.775 40.775 37.371 3.404 RESID 10 (F): H 5.588 5.588 6.484 -0.896 RESID 11 (A): N 121.214 121.214 122.248 -1.034 RESID 11 (A): HA 5.143 5.143 5.131 0.012 RESID 11 (A): C 175.918 175.918 175.995 -0.077 RESID 11 (A): CA 51.868 51.868 50.387 1.481 RESID 11 (A): CB 24.730 24.730 22.174 2.556 RESID 11 (A): H 6.349 6.349 7.282 -0.933 RESID 12 (R): N 117.160 117.160 120.718 -3.558 RESID 12 (R): HA 4.697 4.697 4.683 0.014 RESID 12 (R): C 178.499 178.499 173.467 5.032 RESID 12 (R): CB 30.865 30.865 31.154 -0.289 RESID 12 (R): H 9.219 9.219 8.711 0.508 RESID 13 (P): HA 3.669 3.669 4.649 -0.981 RESID 13 (P): C 171.555 171.555 176.959 -5.404 RESID 13 (P): CA 61.381 61.381 62.382 -1.001 RESID 13 (P): CB 31.548 31.548 32.089 -0.541 RESID 14 (T): N 112.823 112.823 115.375 -2.552 RESID 14 (T): HA 3.905 3.905 4.356 -0.451 RESID 14 (T): C 174.364 174.364 174.839 -0.475 RESID 14 (T): CA 63.180 63.180 62.675 0.505 RESID 14 (T): CB 68.154 68.154 68.928 -0.774 RESID 14 (T): H 8.062 8.062 8.304 -0.242 RESID 15 (Q): N 119.736 119.736 118.818 0.918 RESID 15 (Q): HA 4.501 4.501 4.458 0.043 RESID 15 (Q): C 174.815 174.815 176.532 -1.717 RESID 15 (Q): CA 54.367 54.367 57.388 -3.021 RESID 15 (Q): CB 31.116 31.116 29.180 1.936 RESID 15 (Q): H 7.758 7.758 8.014 -0.256 RESID 16 (L): N 124.583 124.583 120.467 4.116 RESID 16 (L): HA 4.361 4.361 4.045 0.316 RESID 16 (L): C 172.167 172.167 177.326 -5.159 RESID 16 (L): CA 55.297 55.297 56.938 -1.641 RESID 16 (L): CB 42.034 42.034 41.690 0.345 RESID 16 (L): H 8.458 8.458 8.298 0.160 RESID 17 (T): N 116.730 116.730 111.049 5.681 RESID 17 (T): HA 4.633 4.633 3.912 0.721 RESID 17 (T): C 175.703 175.703 175.503 0.200 RESID 17 (T): CA 60.358 60.358 64.533 -4.175 RESID 17 (T): CB 70.110 70.110 68.693 1.417 RESID 17 (T): H 8.325 8.325 7.896 0.429 RESID 18 (D): N 122.839 122.839 118.318 4.521 RESID 18 (D): HA 4.742 4.742 4.873 -0.131 RESID 18 (D): C 173.642 173.642 175.365 -1.723 RESID 18 (D): CA 53.213 53.213 54.509 -1.296 RESID 18 (D): CB 39.922 39.922 42.318 -2.396 RESID 18 (D): H 8.487 8.487 7.755 0.732 RESID 19 (E): N 120.523 120.523 119.710 0.813 RESID 19 (E): HA 4.073 4.073 4.450 -0.377 RESID 19 (E): C 174.249 174.249 176.248 -1.999 RESID 19 (E): CA 56.150 56.150 54.732 1.418 RESID 19 (E): CB 29.343 29.343 29.090 0.253 RESID 19 (E): H 7.931 7.931 7.376 0.555 RESID 20 (F): N 118.500 118.500 120.580 -2.080 RESID 20 (F): HA 4.746 4.746 4.324 0.422 RESID 20 (F): C 174.885 174.885 176.262 -1.377 RESID 20 (F): CA 57.514 57.514 62.124 -4.610 RESID 20 (F): CB 40.483 40.483 39.611 0.872 RESID 20 (F): H 8.279 8.279 7.937 0.342 RESID 21 (E): N 117.080 117.080 115.654 1.426 RESID 21 (E): HA 5.010 5.010 4.801 0.209 RESID 21 (E): C 174.900 174.900 174.705 0.195 RESID 21 (E): CA 54.273 54.273 55.328 -1.055 RESID 21 (E): CB 31.373 31.373 33.934 -2.562 RESID 21 (E): H 7.022 7.022 7.759 -0.737 RESID 22 (F): N 119.655 119.655 118.501 1.154 RESID 22 (F): HA 4.969 4.969 4.912 0.057 RESID 22 (F): C 176.708 176.708 173.515 3.193 RESID 22 (F): CA 54.776 54.776 55.860 -1.084 RESID 22 (F): CB 41.746 41.746 40.787 0.959 RESID 22 (F): H 8.974 8.974 7.900 1.074 RESID 23 (P): HA 4.588 4.588 4.452 0.136 RESID 23 (P): C 171.163 171.163 176.198 -5.035 RESID 23 (P): CA 62.417 62.417 64.320 -1.903 RESID 23 (P): CB 32.655 32.655 32.252 0.403 RESID 24 (I): N 123.238 123.238 113.962 9.276 RESID 24 (I): HA 3.410 3.410 3.990 -0.580 RESID 24 (I): C 172.283 172.283 175.312 -3.029 RESID 24 (I): CA 64.046 64.046 61.438 2.608 RESID 24 (I): CB 37.449 37.449 40.163 -2.714 RESID 24 (I): H 8.199 8.199 7.637 0.562 RESID 25 (G): N 115.962 115.962 112.175 3.787 RESID 25 (G): C 174.927 174.927 173.868 1.059 RESID 25 (G): CA 44.423 44.423 45.654 -1.231 RESID 25 (G): H 9.061 9.061 8.410 0.651 RESID 26 (T): N 117.152 117.152 116.225 0.927 RESID 26 (T): HA 4.081 4.081 4.509 -0.428 RESID 26 (T): C 176.723 176.723 173.298 3.425 RESID 26 (T): CA 65.711 65.711 61.342 4.369 RESID 26 (T): CB 70.084 70.084 70.268 -0.184 RESID 26 (T): H 7.704 7.704 7.620 0.084 RESID 27 (Y): N 125.094 125.094 126.074 -0.980 RESID 27 (Y): HA 5.792 5.792 4.834 0.958 RESID 27 (Y): C 173.835 173.835 175.857 -2.022 RESID 27 (Y): CA 55.863 55.863 58.360 -2.497 RESID 27 (Y): CB 40.876 40.876 39.377 1.499 RESID 27 (Y): H 8.542 8.542 8.795 -0.253 RESID 28 (L): N 120.714 120.714 124.408 -3.694 RESID 28 (L): HA 4.784 4.784 4.785 -0.001 RESID 28 (L): C 172.808 172.808 176.087 -3.279 RESID 28 (L): CA 53.183 53.183 53.539 -0.356 RESID 28 (L): CB 45.938 45.938 44.804 1.134 RESID 28 (L): H 9.000 9.000 8.228 0.772 RESID 29 (N): N 121.617 121.617 121.290 0.327 RESID 29 (N): HA 4.900 4.900 4.825 0.075 RESID 29 (N): C 174.783 174.783 174.165 0.618 RESID 29 (N): CA 54.232 54.232 53.197 1.035 RESID 29 (N): CB 39.191 39.191 38.721 0.470 RESID 29 (N): H 8.544 8.544 8.868 -0.324 RESID 30 (Y): N 126.738 126.738 125.853 0.885 RESID 30 (Y): HA 4.686 4.686 4.787 -0.101 RESID 30 (Y): C 174.911 174.911 174.863 0.048 RESID 30 (Y): CA 56.901 56.901 56.509 0.392 RESID 30 (Y): CB 44.842 44.842 40.919 3.923 RESID 30 (Y): H 9.324 9.324 9.028 0.296 RESID 31 (E): N 114.116 114.116 120.847 -6.731 RESID 31 (E): HA 4.710 4.710 4.708 0.002 RESID 31 (E): C 173.694 173.694 174.342 -0.648 RESID 31 (E): CA 53.119 53.119 54.928 -1.809 RESID 31 (E): CB 32.626 32.626 34.041 -1.415 RESID 31 (E): H 8.553 8.553 8.579 -0.026 RESID 32 (C): N 121.086 121.086 121.065 0.021 RESID 32 (C): HA 5.051 5.051 5.214 -0.163 RESID 32 (C): C 173.553 173.553 176.122 -2.569 RESID 32 (C): CA 54.480 54.480 58.304 -3.824 RESID 32 (C): CB 37.487 37.487 27.735 9.752 RESID 32 (C): H 9.784 9.784 8.879 0.905 RESID 33 (R): N 123.418 123.418 123.369 0.049 RESID 33 (R): C 176.822 176.822 174.572 2.250 RESID 33 (R): CA 56.311 56.311 55.345 0.966 RESID 33 (R): CB 29.343 29.343 29.971 -0.628 RESID 33 (R): H 7.898 7.898 8.028 -0.130 RESID 34 (P): HA 4.380 4.380 4.337 0.043 RESID 34 (P): CA 64.055 64.055 64.068 -0.013 RESID 34 (P): CB 31.335 31.335 31.625 -0.290 RESID 35 (G): N 111.039 111.039 108.721 2.318 RESID 35 (G): C 177.546 177.546 173.402 4.144 RESID 35 (G): CA 43.899 43.899 44.994 -1.095 RESID 35 (G): H 8.378 8.378 8.697 -0.319 RESID 36 (Y): N 116.682 116.682 118.842 -2.160 RESID 36 (Y): HA 5.021 5.021 5.510 -0.489 RESID 36 (Y): C 174.005 174.005 176.009 -2.004 RESID 36 (Y): CA 56.495 56.495 56.146 0.349 RESID 36 (Y): CB 40.981 40.981 39.903 1.079 RESID 36 (Y): H 8.175 8.175 7.441 0.734 RESID 37 (S): N 115.855 115.855 119.361 -3.506 RESID 37 (S): HA 4.819 4.819 4.190 0.629 RESID 37 (S): C 175.442 175.442 175.344 0.098 RESID 37 (S): CA 56.534 56.534 61.749 -5.215 RESID 37 (S): CB 65.642 65.642 63.730 1.912 RESID 37 (S): H 9.711 9.711 8.598 1.113 RESID 38 (G): N 113.435 113.435 108.399 5.036 RESID 38 (G): C 175.876 175.876 173.609 2.267 RESID 38 (G): CA 45.268 45.268 44.911 0.357 RESID 38 (G): H 8.288 8.288 8.167 0.121 RESID 39 (R): N 124.199 124.199 122.181 2.018 RESID 39 (R): HA 4.739 4.739 4.610 0.129 RESID 39 (R): C 175.413 175.413 174.246 1.167 RESID 39 (R): CA 54.740 54.740 52.681 2.059 RESID 39 (R): CB 29.634 29.634 30.982 -1.348 RESID 39 (R): H 8.350 8.350 8.240 0.110 RESID 40 (P): HA 4.658 4.658 4.895 -0.237 RESID 40 (P): C 173.702 173.702 175.915 -2.213 RESID 40 (P): CA 64.470 64.470 62.825 1.645 RESID 40 (P): CB 32.188 32.188 32.150 0.038 RESID 41 (F): N 118.388 118.388 121.345 -2.957 RESID 41 (F): HA 5.163 5.163 4.789 0.374 RESID 41 (F): C 176.886 176.886 174.204 2.682 RESID 41 (F): CA 55.566 55.566 57.013 -1.446 RESID 41 (F): CB 41.264 41.264 43.148 -1.884 RESID 41 (F): H 8.017 8.017 8.607 -0.590 RESID 42 (S): N 114.056 114.056 115.967 -1.911 RESID 42 (S): HA 5.771 5.771 5.947 -0.176 RESID 42 (S): C 174.978 174.978 173.870 1.108 RESID 42 (S): CA 56.668 56.668 57.022 -0.354 RESID 42 (S): CB 66.152 66.152 66.273 -0.121 RESID 42 (S): H 8.540 8.540 8.576 -0.036 RESID 43 (I): N 115.669 115.669 118.926 -3.257 RESID 43 (I): HA 5.065 5.065 4.610 0.455 RESID 43 (I): C 174.535 174.535 173.894 0.641 RESID 43 (I): CA 60.044 60.044 60.351 -0.307 RESID 43 (I): CB 40.355 40.355 39.314 1.041 RESID 43 (I): H 8.637 8.637 7.828 0.809 RESID 44 (I): N 120.215 120.215 124.390 -4.175 RESID 44 (I): HA 5.286 5.286 4.986 0.300 RESID 44 (I): C 174.033 174.033 176.877 -2.844 RESID 44 (I): CA 59.656 59.656 58.826 0.830 RESID 44 (I): CB 42.330 42.330 40.131 2.199 RESID 44 (I): H 8.687 8.687 8.151 0.536 RESID 45 (C): N 126.257 126.257 127.499 -1.242 RESID 45 (C): HA 3.752 3.752 4.092 -0.340 RESID 45 (C): C 174.946 174.946 175.917 -0.971 RESID 45 (C): CA 55.066 55.066 59.911 -4.845 RESID 45 (C): CB 38.611 38.611 23.748 14.863 RESID 45 (C): H 7.993 7.993 8.770 -0.777 RESID 46 (L): N 132.514 132.514 124.220 8.294 RESID 46 (L): HA 4.416 4.416 4.312 0.104 RESID 46 (L): C 172.195 172.195 176.888 -4.693 RESID 46 (L): CA 54.344 54.344 55.942 -1.598 RESID 46 (L): CB 44.204 44.204 42.672 1.532 RESID 46 (L): H 8.826 8.826 8.433 0.393 RESID 47 (K): N 115.254 115.254 120.215 -4.961 RESID 47 (K): HA 3.988 3.988 4.200 -0.212 RESID 47 (K): C 173.781 173.781 176.316 -2.535 RESID 47 (K): CA 57.983 57.983 56.741 1.242 RESID 47 (K): CB 31.208 31.208 32.628 -1.420 RESID 47 (K): H 7.949 7.949 8.173 -0.224 RESID 48 (N): N 115.283 115.283 123.203 -7.920 RESID 48 (N): HA 4.536 4.536 4.388 0.148 RESID 48 (N): CA 53.540 53.540 53.704 -0.164 RESID 48 (N): CB 36.372 36.372 37.458 -1.086 RESID 48 (N): H 8.432 8.432 9.243 -0.811 RESID 49 (S): N 110.595 110.595 106.605 3.990 RESID 49 (S): HA 3.969 3.969 3.894 0.075 RESID 49 (S): CA 59.790 59.790 59.882 -0.092 RESID 49 (S): CB 60.870 60.870 62.222 -1.352 RESID 49 (S): H 8.457 8.457 7.920 0.537 RESID 50 (V): N 117.680 117.680 118.711 -1.031 RESID 50 (V): HA 4.333 4.333 3.890 0.443 RESID 50 (V): C 175.347 175.347 175.593 -0.246 RESID 50 (V): CA 59.884 59.884 63.864 -3.980 RESID 50 (V): CB 34.837 34.837 32.662 2.175 RESID 50 (V): H 6.840 6.840 7.769 -0.929 RESID 51 (W): N 123.510 123.510 115.064 8.446 RESID 51 (W): HA 5.322 5.322 5.014 0.308 RESID 51 (W): C 170.736 170.736 176.185 -5.449 RESID 51 (W): CA 55.937 55.937 56.355 -0.418 RESID 51 (W): CB 30.791 30.791 32.482 -1.691 RESID 51 (W): H 8.310 8.310 7.609 0.701 RESID 52 (T): N 115.962 115.962 116.289 -0.327 RESID 52 (T): HA 4.656 4.656 4.260 0.396 RESID 52 (T): C 175.780 175.780 175.183 0.597 RESID 52 (T): CA 61.376 61.376 64.508 -3.132 RESID 52 (T): CB 70.723 70.723 69.381 1.342 RESID 52 (T): H 9.026 9.026 8.589 0.437 RESID 53 (G): N 108.521 108.521 106.891 1.630 RESID 53 (G): C 174.881 174.881 172.185 2.696 RESID 53 (G): CA 45.344 45.344 44.454 0.890 RESID 53 (G): H 8.292 8.292 7.798 0.494 RESID 54 (A): N 121.857 121.857 128.233 -6.376 RESID 54 (A): HA 4.153 4.153 4.447 -0.294 RESID 54 (A): C 172.786 172.786 176.490 -3.704 RESID 54 (A): CA 51.697 51.697 50.979 0.718 RESID 54 (A): CB 19.714 19.714 18.103 1.611 RESID 54 (A): H 8.443 8.443 8.285 0.158 RESID 55 (K): N 118.318 118.318 120.764 -2.446 RESID 55 (K): HA 3.744 3.744 4.550 -0.806 RESID 55 (K): C 172.519 172.519 175.803 -3.284 RESID 55 (K): CA 57.944 57.944 55.650 2.294 RESID 55 (K): CB 32.632 32.632 34.530 -1.898 RESID 55 (K): H 7.612 7.612 7.399 0.213 RESID 56 (D): N 119.214 119.214 118.888 0.326 RESID 56 (D): HA 4.117 4.117 4.123 -0.006 RESID 56 (D): C 173.700 173.700 176.935 -3.235 RESID 56 (D): CA 55.384 55.384 55.366 0.018 RESID 56 (D): CB 39.170 39.170 40.700 -1.530 RESID 56 (D): H 8.555 8.555 8.901 -0.346 RESID 57 (R): N 116.006 116.006 116.882 -0.876 RESID 57 (R): HA 3.880 3.880 3.697 0.183 RESID 57 (R): C 171.638 171.638 175.836 -4.198 RESID 57 (R): CA 55.927 55.927 57.361 -1.434 RESID 57 (R): CB 32.157 32.157 29.853 2.304 RESID 57 (R): H 7.352 7.352 8.208 -0.856 RESID 58 (C): N 115.000 115.000 116.933 -1.933 RESID 58 (C): HA 5.574 5.574 4.751 0.823 RESID 58 (C): C 175.576 175.576 173.690 1.886 RESID 58 (C): CA 52.852 52.852 58.013 -5.161 RESID 58 (C): CB 43.576 43.576 28.828 14.748 RESID 58 (C): H 7.587 7.587 7.733 -0.146 RESID 59 (R): N 123.440 123.440 120.839 2.601 RESID 59 (R): HA 4.760 4.760 4.681 0.079 RESID 59 (R): C 173.566 173.566 175.112 -1.546 RESID 59 (R): CA 54.239 54.239 55.104 -0.865 RESID 59 (R): CB 32.802 32.802 33.675 -0.873 RESID 59 (R): H 8.984 8.984 8.756 0.228 RESID 60 (R): N 125.644 125.644 121.212 4.432 RESID 60 (R): HA 3.651 3.651 4.907 -1.256 RESID 60 (R): C 172.119 172.119 175.513 -3.394 RESID 60 (R): CA 58.298 58.298 54.270 4.028 RESID 60 (R): CB 31.268 31.268 32.526 -1.258 RESID 60 (R): H 9.163 9.163 8.470 0.693 RESID 61 (K): N 124.217 124.217 122.316 1.901 RESID 61 (K): HA 4.117 4.117 4.393 -0.276 RESID 61 (K): C 173.791 173.791 175.811 -2.020 RESID 61 (K): CA 57.198 57.198 55.309 1.889 RESID 61 (K): CB 35.214 35.214 33.490 1.724 RESID 61 (K): H 8.601 8.601 8.249 0.352 RESID 62 (S): N 114.120 114.120 117.682 -3.562 RESID 62 (S): HA 4.765 4.765 4.471 0.294 RESID 62 (S): C 175.019 175.019 174.958 0.061 RESID 62 (S): CA 58.227 58.227 58.464 -0.237 RESID 62 (S): CB 65.387 65.387 63.862 1.525 RESID 62 (S): H 8.494 8.494 8.337 0.157 RESID 63 (C): N 122.858 122.858 125.370 -2.512 RESID 63 (C): HA 4.068 4.068 4.496 -0.428 RESID 63 (C): C 176.076 176.076 174.042 2.034 RESID 63 (C): CA 61.267 61.267 58.996 2.271 RESID 63 (C): CB 40.768 40.768 28.449 12.319 RESID 63 (C): H 8.359 8.359 8.566 -0.207 RESID 64 (R): N 118.145 118.145 121.092 -2.947 RESID 64 (R): HA 4.166 4.166 4.651 -0.485 RESID 64 (R): C 173.077 173.077 174.257 -1.180 RESID 64 (R): CA 55.980 55.980 54.934 1.046 RESID 64 (R): CB 30.459 30.459 32.521 -2.062 RESID 64 (R): H 8.496 8.496 8.485 0.011 RESID 65 (N): N 122.302 122.302 119.168 3.134 RESID 65 (N): HA 4.734 4.734 5.059 -0.325 RESID 65 (N): C 175.117 175.117 173.812 1.305 RESID 65 (N): CA 52.112 52.112 51.769 0.343 RESID 65 (N): CB 38.367 38.367 39.615 -1.248 RESID 65 (N): H 8.691 8.691 8.869 -0.178 RESID 67 (P): HA 4.483 4.483 4.302 0.181 RESID 67 (P): C 172.228 172.228 176.893 -4.665 RESID 67 (P): CA 61.666 61.666 63.417 -1.751 RESID 67 (P): CB 32.487 32.487 32.026 0.461 RESID 68 (D): N 118.184 118.184 120.276 -2.092 RESID 68 (D): HA 4.642 4.642 4.469 0.173 RESID 68 (D): C 173.951 173.951 174.030 -0.079 RESID 68 (D): CA 53.179 53.179 54.414 -1.235 RESID 68 (D): CB 40.499 40.499 40.775 -0.276 RESID 68 (D): H 8.201 8.201 8.144 0.057 RESID 69 (P): HA 4.236 4.236 4.546 -0.310 RESID 69 (P): C 172.350 172.350 177.772 -5.422 RESID 69 (P): CA 61.911 61.911 62.439 -0.528 RESID 69 (P): CB 31.235 31.235 33.047 -1.812 RESID 70 (V): N 125.745 125.745 120.356 5.389 RESID 70 (V): HA 3.659 3.659 3.739 -0.080 RESID 70 (V): C 171.231 171.231 176.835 -5.604 RESID 70 (V): CA 64.664 64.664 65.299 -0.635 RESID 70 (V): CB 30.851 30.851 31.778 -0.927 RESID 70 (V): H 8.251 8.251 8.721 -0.470 RESID 71 (N): N 119.702 119.702 115.370 4.332 RESID 71 (N): HA 4.001 4.001 4.798 -0.797 RESID 71 (N): C 176.167 176.167 176.060 0.107 RESID 71 (N): CA 55.520 55.520 52.497 3.023 RESID 71 (N): CB 36.242 36.242 38.757 -2.515 RESID 71 (N): H 8.994 8.994 8.228 0.766 RESID 72 (G): N 104.254 104.254 107.482 -3.228 RESID 72 (G): C 177.732 177.732 174.307 3.425 RESID 72 (G): CA 47.098 47.098 45.500 1.598 RESID 72 (G): H 7.637 7.637 8.079 -0.442 RESID 73 (M): N 116.529 116.529 120.465 -3.936 RESID 73 (M): HA 4.887 4.887 4.791 0.096 RESID 73 (M): C 175.128 175.128 174.031 1.097 RESID 73 (M): CA 54.890 54.890 54.895 -0.005 RESID 73 (M): CB 36.837 36.837 33.358 3.479 RESID 73 (M): H 8.819 8.819 7.593 1.226 RESID 74 (V): N 122.511 122.511 123.351 -0.840 RESID 74 (V): HA 4.603 4.603 4.980 -0.377 RESID 74 (V): C 176.573 176.573 174.479 2.094 RESID 74 (V): CA 59.009 59.009 58.799 0.210 RESID 74 (V): CB 34.502 34.502 34.470 0.032 RESID 74 (V): H 8.796 8.796 8.307 0.489 RESID 75 (H): N 125.200 125.200 126.306 -1.106 RESID 75 (H): HA 4.714 4.714 4.901 -0.187 RESID 75 (H): C 175.500 175.500 173.562 1.938 RESID 75 (H): CA 53.685 53.685 53.676 0.009 RESID 75 (H): CB 29.008 29.008 33.282 -4.274 RESID 75 (H): H 8.977 8.977 8.214 0.763 RESID 76 (V): N 127.456 127.456 120.206 7.250 RESID 76 (V): HA 4.172 4.172 4.204 -0.032 RESID 76 (V): C 173.257 173.257 174.551 -1.294 RESID 76 (V): CA 62.198 62.198 60.707 1.491 RESID 76 (V): CB 31.340 31.340 33.355 -2.015 RESID 76 (V): H 8.926 8.926 8.445 0.481 RESID 77 (I): N 126.756 126.756 128.247 -1.491 RESID 77 (I): HA 4.151 4.151 4.155 -0.004 RESID 77 (I): C 172.744 172.744 177.116 -4.372 RESID 77 (I): CA 62.934 62.934 63.304 -0.370 RESID 77 (I): CB 39.172 39.172 38.848 0.324 RESID 77 (I): H 7.978 7.978 8.543 -0.565 RESID 78 (K): N 123.427 123.427 118.933 4.494 RESID 78 (K): HA 4.577 4.577 4.402 0.175 RESID 78 (K): C 172.800 172.800 177.087 -4.287 RESID 78 (K): CA 55.383 55.383 55.801 -0.418 RESID 78 (K): CB 32.852 32.852 32.710 0.142 RESID 78 (K): H 9.415 9.415 8.027 1.388 RESID 79 (G): N 108.777 108.777 106.509 2.268 RESID 79 (G): C 176.221 176.221 174.494 1.727 RESID 79 (G): CA 44.882 44.882 44.954 -0.072 RESID 79 (G): H 7.857 7.857 8.263 -0.406 RESID 80 (I): N 109.131 109.131 117.293 -8.162 RESID 80 (I): HA 4.958 4.958 3.955 1.003 RESID 80 (I): C 174.883 174.883 174.277 0.606 RESID 80 (I): CA 60.657 60.657 61.634 -0.977 RESID 80 (I): CB 38.711 38.711 36.969 1.742 RESID 80 (I): H 8.076 8.076 7.953 0.123 RESID 81 (Q): N 116.732 116.732 121.984 -5.252 RESID 81 (Q): HA 4.666 4.666 4.484 0.182 RESID 81 (Q): C 172.989 172.989 173.933 -0.944 RESID 81 (Q): CA 55.501 55.501 54.535 0.966 RESID 81 (Q): CB 30.674 30.674 31.902 -1.228 RESID 81 (Q): H 7.682 7.682 7.878 -0.196 RESID 82 (F): N 119.773 119.773 123.862 -4.089 RESID 82 (F): HA 3.880 3.880 4.061 -0.181 RESID 82 (F): C 173.680 173.680 176.026 -2.346 RESID 82 (F): CA 58.685 58.685 59.481 -0.796 RESID 82 (F): CB 40.119 40.119 38.751 1.368 RESID 82 (F): H 8.615 8.615 8.947 -0.332 RESID 83 (G): N 119.507 119.507 114.935 4.572 RESID 83 (G): C 174.662 174.662 173.955 0.707 RESID 83 (G): CA 44.491 44.491 44.553 -0.062 RESID 83 (G): H 9.086 9.086 8.553 0.533 RESID 84 (S): N 118.128 118.128 117.490 0.638 RESID 84 (S): HA 4.415 4.415 4.468 -0.053 RESID 84 (S): C 177.247 177.247 173.393 3.854 RESID 84 (S): CA 60.111 60.111 59.321 0.790 RESID 84 (S): CB 64.281 64.281 64.702 -0.421 RESID 84 (S): H 8.573 8.573 7.824 0.749 RESID 85 (Q): N 119.913 119.913 125.804 -5.891 RESID 85 (Q): HA 5.819 5.819 5.784 0.035 RESID 85 (Q): C 172.795 172.795 174.935 -2.140 RESID 85 (Q): CA 54.165 54.165 54.233 -0.068 RESID 85 (Q): CB 32.744 32.744 32.147 0.597 RESID 85 (Q): H 8.211 8.211 8.568 -0.357 RESID 86 (I): N 119.724 119.724 119.177 0.547 RESID 86 (I): HA 4.757 4.757 4.772 -0.015 RESID 86 (I): C 174.969 174.969 174.087 0.882 RESID 86 (I): CA 59.827 59.827 58.584 1.243 RESID 86 (I): CB 40.794 40.794 41.569 -0.775 RESID 86 (I): H 9.215 9.215 9.215 -0.000 RESID 87 (K): N 117.135 117.135 120.772 -3.637 RESID 87 (K): HA 5.235 5.235 5.165 0.070 RESID 87 (K): C 174.599 174.599 175.459 -0.860 RESID 87 (K): CA 53.713 53.713 54.062 -0.349 RESID 87 (K): CB 36.827 36.827 34.914 1.913 RESID 87 (K): H 7.600 7.600 8.653 -1.053 RESID 88 (Y): N 119.004 119.004 123.842 -4.838 RESID 88 (Y): HA 5.422 5.422 4.954 0.468 RESID 88 (Y): C 174.407 174.407 174.828 -0.421 RESID 88 (Y): CA 56.935 56.935 57.369 -0.434 RESID 88 (Y): CB 43.959 43.959 41.159 2.800 RESID 88 (Y): H 8.601 8.601 9.437 -0.836 RESID 89 (S): N 113.228 113.228 116.781 -3.553 RESID 89 (S): HA 4.668 4.668 5.316 -0.648 RESID 89 (S): C 177.136 177.136 173.947 3.189 RESID 89 (S): CA 57.291 57.291 55.587 1.704 RESID 89 (S): CB 66.534 66.534 65.538 0.996 RESID 89 (S): H 9.007 9.007 9.149 -0.142 RESID 90 (C): N 116.009 116.009 123.871 -7.862 RESID 90 (C): HA 5.421 5.421 4.466 0.955 RESID 90 (C): C 173.812 173.812 174.177 -0.365 RESID 90 (C): CA 53.084 53.084 58.170 -5.086 RESID 90 (C): CB 41.404 41.404 28.303 13.101 RESID 90 (C): H 8.806 8.806 8.829 -0.023 RESID 91 (T): N 120.813 120.813 112.708 8.105 RESID 91 (T): HA 3.994 3.994 4.437 -0.443 RESID 91 (T): C 176.445 176.445 174.375 2.070 RESID 91 (T): CA 63.440 63.440 60.567 2.873 RESID 91 (T): CB 69.608 69.608 71.515 -1.907 RESID 91 (T): H 8.737 8.737 6.879 1.858 RESID 92 (K): N 124.963 124.963 120.837 4.126 RESID 92 (K): HA 4.104 4.104 4.246 -0.142 RESID 92 (K): C 172.310 172.310 177.623 -5.313 RESID 92 (K): CA 58.887 58.887 58.137 0.750 RESID 92 (K): CB 32.139 32.139 32.345 -0.206 RESID 92 (K): H 8.325 8.325 8.394 -0.069 RESID 93 (G): N 113.608 113.608 106.130 7.478 RESID 93 (G): C 175.127 175.127 173.673 1.454 RESID 93 (G): CA 44.711 44.711 44.535 0.176 RESID 93 (G): H 8.827 8.827 8.205 0.622 RESID 94 (Y): N 119.900 119.900 119.033 0.867 RESID 94 (Y): HA 4.642 4.642 4.768 -0.126 RESID 94 (Y): C 174.548 174.548 173.785 0.763 RESID 94 (Y): CA 57.158 57.158 55.431 1.727 RESID 94 (Y): CB 40.194 40.194 40.073 0.121 RESID 94 (Y): H 8.281 8.281 7.508 0.773 RESID 95 (R): N 122.431 122.431 118.695 3.736 RESID 95 (R): HA 4.528 4.528 4.189 0.339 RESID 95 (R): C 175.179 175.179 173.769 1.410 RESID 95 (R): CA 54.553 54.553 54.122 0.431 RESID 95 (R): CB 32.201 32.201 33.121 -0.920 RESID 95 (R): H 9.608 9.608 8.270 1.338 RESID 96 (L): N 125.652 125.652 123.454 2.198 RESID 96 (L): HA 4.662 4.662 4.541 0.121 RESID 96 (L): C 172.420 172.420 176.870 -4.450 RESID 96 (L): CA 56.503 56.503 54.165 2.338 RESID 96 (L): CB 42.806 42.806 43.606 -0.800 RESID 96 (L): H 8.231 8.231 8.289 -0.058 RESID 97 (I): N 131.597 131.597 125.404 6.193 RESID 97 (I): HA 4.240 4.240 3.885 0.355 RESID 97 (I): C 174.158 174.158 176.751 -2.593 RESID 97 (I): CA 61.169 61.169 61.821 -0.652 RESID 97 (I): CB 37.803 37.803 37.858 -0.055 RESID 97 (I): H 9.661 9.661 8.560 1.101 RESID 98 (G): N 116.731 116.731 107.419 9.312 RESID 98 (G): C 176.923 176.923 173.923 3.000 RESID 98 (G): CA 43.064 43.064 44.054 -0.990 RESID 98 (G): H 8.465 8.465 7.703 0.762 RESID 99 (S): N 116.632 116.632 116.876 -0.244 RESID 99 (S): HA 4.509 4.509 4.415 0.094 RESID 99 (S): C 175.013 175.013 174.138 0.875 RESID 99 (S): CA 58.328 58.328 59.172 -0.844 RESID 99 (S): CB 63.996 63.996 62.805 1.191 RESID 99 (S): H 8.759 8.759 8.365 0.394 RESID 100 (S): N 116.696 116.696 120.613 -3.917 RESID 100 (S): HA 4.447 4.447 4.435 0.012 RESID 100 (S): C 175.403 175.403 174.273 1.130 RESID 100 (S): CA 59.209 59.209 60.565 -1.356 RESID 100 (S): CB 64.035 64.035 63.669 0.366 RESID 100 (S): H 8.617 8.617 8.008 0.609 RESID 101 (S): N 115.247 115.247 114.756 0.491 RESID 101 (S): HA 5.346 5.346 5.320 0.026 RESID 101 (S): C 176.888 176.888 173.498 3.390 RESID 101 (S): CA 57.021 57.021 56.449 0.572 RESID 101 (S): CB 66.391 66.391 64.633 1.758 RESID 101 (S): H 7.952 7.952 7.702 0.250 RESID 102 (A): N 121.438 121.438 130.588 -9.150 RESID 102 (A): HA 5.087 5.087 4.984 0.103 RESID 102 (A): C 173.807 173.807 176.903 -3.096 RESID 102 (A): CA 51.823 51.823 51.178 0.645 RESID 102 (A): CB 24.071 24.071 20.666 3.405 RESID 102 (A): H 8.286 8.286 8.478 -0.192 RESID 103 (T): N 118.007 118.007 118.670 -0.663 RESID 103 (T): HA 5.560 5.560 5.229 0.331 RESID 103 (T): C 176.159 176.159 173.775 2.384 RESID 103 (T): CA 61.342 61.342 61.527 -0.185 RESID 103 (T): CB 71.171 71.171 70.818 0.353 RESID 103 (T): H 9.636 9.636 9.933 -0.297 RESID 104 (C): N 127.602 127.602 128.858 -1.256 RESID 104 (C): HA 4.366 4.366 5.244 -0.878 RESID 104 (C): C 174.892 174.892 173.976 0.916 RESID 104 (C): CA 55.479 55.479 57.549 -2.070 RESID 104 (C): CB 39.185 39.185 26.431 12.754 RESID 104 (C): H 8.338 8.338 8.855 -0.517 RESID 105 (I): N 126.775 126.775 124.604 2.171 RESID 105 (I): HA 4.909 4.909 5.088 -0.179 RESID 105 (I): C 174.390 174.390 173.891 0.499 RESID 105 (I): CA 60.221 60.221 58.707 1.514 RESID 105 (I): CB 42.522 42.522 41.483 1.040 RESID 105 (I): H 9.375 9.375 9.207 0.168 RESID 106 (I): N 118.256 118.256 121.911 -3.655 RESID 106 (I): HA 4.070 4.070 4.304 -0.234 RESID 106 (I): C 172.560 172.560 177.109 -4.549 RESID 106 (I): CA 61.889 61.889 60.520 1.369 RESID 106 (I): CB 39.685 39.685 36.507 3.178 RESID 106 (I): H 8.041 8.041 8.440 -0.399 RESID 107 (S): N 120.167 120.167 123.232 -3.065 RESID 107 (S): HA 4.376 4.376 4.303 0.073 RESID 107 (S): C 174.594 174.594 175.476 -0.882 RESID 107 (S): CA 57.111 57.111 60.009 -2.898 RESID 107 (S): CB 63.835 63.835 63.965 -0.131 RESID 107 (S): H 8.013 8.013 9.209 -1.196 RESID 108 (G): N 119.089 119.089 108.066 11.023 RESID 108 (G): C 174.665 174.665 173.970 0.695 RESID 108 (G): CA 47.488 47.488 45.243 2.245 RESID 108 (G): H 9.116 9.116 7.966 1.150 RESID 109 (D): N 127.143 127.143 120.035 7.108 RESID 109 (D): HA 4.761 4.761 4.847 -0.086 RESID 109 (D): C 173.724 173.724 176.309 -2.585 RESID 109 (D): CA 53.723 53.723 54.062 -0.339 RESID 109 (D): CB 41.232 41.232 43.782 -2.550 RESID 109 (D): H 8.845 8.845 7.948 0.897 RESID 110 (T): N 115.044 115.044 113.894 1.150 RESID 110 (T): HA 4.663 4.663 4.529 0.134 RESID 110 (T): C 175.636 175.636 172.600 3.036 RESID 110 (T): CA 58.612 58.612 60.885 -2.273 RESID 110 (T): CB 71.146 71.146 71.533 -0.387 RESID 110 (T): H 8.134 8.134 7.995 0.139 RESID 111 (V): N 115.728 115.728 120.414 -4.686 RESID 111 (V): HA 5.315 5.315 4.770 0.545 RESID 111 (V): C 174.752 174.752 175.064 -0.312 RESID 111 (V): CA 58.641 58.641 60.027 -1.386 RESID 111 (V): CB 33.824 33.824 31.843 1.981 RESID 111 (V): H 8.310 8.310 8.278 0.032 RESID 112 (I): N 117.116 117.116 119.962 -2.846 RESID 112 (I): HA 4.506 4.506 4.665 -0.159 RESID 112 (I): C 174.637 174.637 174.317 0.320 RESID 112 (I): CA 59.495 59.495 59.155 0.340 RESID 112 (I): CB 43.191 43.191 41.708 1.483 RESID 112 (I): H 8.945 8.945 8.388 0.557 RESID 113 (W): N 121.755 121.755 121.709 0.046 RESID 113 (W): HA 5.107 5.107 5.160 -0.053 RESID 113 (W): C 170.413 170.413 176.880 -6.467 RESID 113 (W): CA 56.377 56.377 56.327 0.050 RESID 113 (W): CB 30.296 30.296 31.314 -1.018 RESID 113 (W): H 7.567 7.567 8.555 -0.988 RESID 114 (D): N 123.286 123.286 119.311 3.975 RESID 114 (D): HA 4.207 4.207 4.543 -0.336 RESID 114 (D): C 174.083 174.083 176.230 -2.147 RESID 114 (D): CA 55.401 55.401 54.508 0.893 RESID 114 (D): CB 40.149 40.149 41.105 -0.956 RESID 114 (D): H 9.451 9.451 8.489 0.962 RESID 115 (Q): N 116.139 116.139 119.336 -3.197 RESID 115 (Q): HA 4.745 4.745 4.076 0.669 RESID 115 (Q): C 173.639 173.639 176.294 -2.655 RESID 115 (Q): CA 53.183 53.183 56.735 -3.552 RESID 115 (Q): CB 32.323 32.323 29.047 3.276 RESID 115 (Q): H 7.305 7.305 7.970 -0.665 RESID 116 (E): N 120.881 120.881 124.551 -3.670 RESID 116 (E): HA 4.330 4.330 4.204 0.126 RESID 116 (E): C 173.578 173.578 176.715 -3.137 RESID 116 (E): CA 55.157 55.157 58.309 -3.152 RESID 116 (E): CB 30.215 30.215 30.009 0.206 RESID 116 (E): H 8.615 8.615 8.772 -0.157 RESID 117 (T): N 119.889 119.889 109.671 10.218 RESID 117 (T): HA 3.609 3.609 4.299 -0.690 RESID 117 (T): C 176.699 176.699 171.658 5.041 RESID 117 (T): CA 61.757 61.757 60.511 1.246 RESID 117 (T): CB 69.799 69.799 69.223 0.576 RESID 117 (T): H 8.075 8.075 7.445 0.630 RESID 118 (P): HA 4.532 4.532 4.302 0.230 RESID 118 (P): C 175.300 175.300 175.990 -0.690 RESID 118 (P): CA 62.360 62.360 63.071 -0.710 RESID 118 (P): CB 32.888 32.888 32.088 0.800 RESID 119 (I): N 114.729 114.729 121.428 -6.699 RESID 119 (I): HA 4.287 4.287 4.354 -0.067 RESID 119 (I): C 174.748 174.748 174.177 0.571 RESID 119 (I): CA 59.242 59.242 60.355 -1.113 RESID 119 (I): CB 41.184 41.184 42.712 -1.528 RESID 119 (I): H 7.874 7.874 7.766 0.108 RESID 120 (C): N 123.444 123.444 122.834 0.610 RESID 120 (C): HA 5.550 5.550 4.942 0.608 RESID 120 (C): C 175.583 175.583 175.225 0.358 RESID 120 (C): CA 53.694 53.694 58.607 -4.913 RESID 120 (C): CB 41.450 41.450 28.349 13.101 RESID 120 (C): H 8.583 8.583 8.440 0.143 RESID 121 (D): N 124.459 124.459 125.015 -0.556 RESID 121 (D): HA 5.307 5.307 4.520 0.787 RESID 121 (D): C 174.495 174.495 176.340 -1.845 RESID 121 (D): CA 52.217 52.217 55.594 -3.377 RESID 121 (D): CB 44.403 44.403 41.733 2.670 RESID 121 (D): H 9.309 9.309 9.193 0.116 N HA C CA CB H RESID 3 (N): 4.071 0.506 0.553 -1.385 2.591 0.225 RESID 4 (A): 4.454 -0.248 -2.768 -0.697 -1.814 0.069 RESID 5 (P): ----- -0.383 -4.025 -1.527 -0.386 ----- RESID 6 (E): 4.696 -0.265 -2.371 0.236 0.751 0.150 RESID 7 (W): 1.674 -0.817 -0.902 3.030 -0.730 0.168 RESID 8 (L): -5.675 0.404 ----- -0.198 -0.091 -0.193 RESID 9 (P): ----- 0.597 -3.297 -0.252 -0.006 ----- RESID 10 (F): -5.247 -0.893 1.912 -1.411 3.404 -0.896 RESID 11 (A): -1.034 0.012 -0.077 1.481 2.556 -0.933 RESID 12 (R): -3.558 0.014 5.032 ----- -0.289 0.508 RESID 13 (P): ----- -0.981 -5.404 -1.001 -0.541 ----- RESID 14 (T): -2.552 -0.451 -0.475 0.505 -0.774 -0.242 RESID 15 (Q): 0.918 0.043 -1.717 -3.021 1.936 -0.256 RESID 16 (L): 4.116 0.316 -5.159 -1.641 0.345 0.160 RESID 17 (T): 5.681 0.721 0.200 -4.175 1.417 0.429 RESID 18 (D): 4.521 -0.131 -1.723 -1.296 -2.396 0.732 RESID 19 (E): 0.813 -0.377 -1.999 1.418 0.253 0.555 RESID 20 (F): -2.080 0.422 -1.377 -4.610 0.872 0.342 RESID 21 (E): 1.426 0.209 0.195 -1.055 -2.562 -0.737 RESID 22 (F): 1.154 0.057 3.193 -1.084 0.959 1.074 RESID 23 (P): ----- 0.136 -5.035 -1.903 0.403 ----- RESID 24 (I): 9.276 -0.580 -3.029 2.608 -2.714 0.562 RESID 25 (G): 3.787 ----- 1.059 -1.231 ----- 0.651 RESID 26 (T): 0.927 -0.428 3.425 4.369 -0.184 0.084 RESID 27 (Y): -0.980 0.958 -2.022 -2.497 1.499 -0.253 RESID 28 (L): -3.694 -0.001 -3.279 -0.356 1.134 0.772 RESID 29 (N): 0.327 0.075 0.618 1.035 0.470 -0.324 RESID 30 (Y): 0.885 -0.101 0.048 0.392 3.923 0.296 RESID 31 (E): -6.731 0.002 -0.648 -1.809 -1.415 -0.026 RESID 32 (C): 0.021 -0.163 -2.569 -3.824 9.752 0.905 RESID 33 (R): 0.049 ----- 2.250 0.966 -0.628 -0.130 RESID 34 (P): ----- 0.043 ----- -0.013 -0.290 ----- RESID 35 (G): 2.318 ----- 4.144 -1.095 ----- -0.319 RESID 36 (Y): -2.160 -0.489 -2.004 0.349 1.079 0.734 RESID 37 (S): -3.506 0.629 0.098 -5.215 1.912 1.113 RESID 38 (G): 5.036 ----- 2.267 0.357 ----- 0.121 RESID 39 (R): 2.018 0.129 1.167 2.059 -1.348 0.110 RESID 40 (P): ----- -0.237 -2.213 1.645 0.038 ----- RESID 41 (F): -2.957 0.374 2.682 -1.446 -1.884 -0.590 RESID 42 (S): -1.911 -0.176 1.108 -0.354 -0.121 -0.036 RESID 43 (I): -3.257 0.455 0.641 -0.307 1.041 0.809 RESID 44 (I): -4.175 0.300 -2.844 0.830 2.199 0.536 RESID 45 (C): -1.242 -0.340 -0.971 -4.845 14.863 -0.777 RESID 46 (L): 8.294 0.104 -4.693 -1.598 1.532 0.393 RESID 47 (K): -4.961 -0.212 -2.535 1.242 -1.420 -0.224 RESID 48 (N): -7.920 0.148 ----- -0.164 -1.086 -0.811 RESID 49 (S): 3.990 0.075 ----- -0.092 -1.352 0.537 RESID 50 (V): -1.031 0.443 -0.246 -3.980 2.175 -0.929 RESID 51 (W): 8.446 0.308 -5.449 -0.418 -1.691 0.701 RESID 52 (T): -0.327 0.396 0.597 -3.132 1.342 0.437 RESID 53 (G): 1.630 ----- 2.696 0.890 ----- 0.494 RESID 54 (A): -6.376 -0.294 -3.704 0.718 1.611 0.158 RESID 55 (K): -2.446 -0.806 -3.284 2.294 -1.898 0.213 RESID 56 (D): 0.326 -0.006 -3.235 0.018 -1.530 -0.346 RESID 57 (R): -0.876 0.183 -4.198 -1.434 2.304 -0.856 RESID 58 (C): -1.933 0.823 1.886 -5.161 14.748 -0.146 RESID 59 (R): 2.601 0.079 -1.546 -0.865 -0.873 0.228 RESID 60 (R): 4.432 -1.256 -3.394 4.028 -1.258 0.693 RESID 61 (K): 1.901 -0.276 -2.020 1.889 1.724 0.352 RESID 62 (S): -3.562 0.294 0.061 -0.237 1.525 0.157 RESID 63 (C): -2.512 -0.428 2.034 2.271 12.319 -0.207 RESID 64 (R): -2.947 -0.485 -1.180 1.046 -2.062 0.011 RESID 65 (N): 3.134 -0.325 1.305 0.343 -1.248 -0.178 RESID 67 (P): ----- 0.181 -4.665 -1.751 0.461 ----- RESID 68 (D): -2.092 0.173 -0.079 -1.235 -0.276 0.057 RESID 69 (P): ----- -0.310 -5.422 -0.528 -1.812 ----- RESID 70 (V): 5.389 -0.080 -5.604 -0.635 -0.927 -0.470 RESID 71 (N): 4.332 -0.797 0.107 3.023 -2.515 0.766 RESID 72 (G): -3.228 ----- 3.425 1.598 ----- -0.442 RESID 73 (M): -3.936 0.096 1.097 -0.005 3.479 1.226 RESID 74 (V): -0.840 -0.377 2.094 0.210 0.032 0.489 RESID 75 (H): -1.106 -0.187 1.938 0.009 -4.274 0.763 RESID 76 (V): 7.250 -0.032 -1.294 1.491 -2.015 0.481 RESID 77 (I): -1.491 -0.004 -4.372 -0.370 0.324 -0.565 RESID 78 (K): 4.494 0.175 -4.287 -0.418 0.142 1.388 RESID 79 (G): 2.268 ----- 1.727 -0.072 ----- -0.406 RESID 80 (I): -8.162 1.003 0.606 -0.977 1.742 0.123 RESID 81 (Q): -5.252 0.182 -0.944 0.966 -1.228 -0.196 RESID 82 (F): -4.089 -0.181 -2.346 -0.796 1.368 -0.332 RESID 83 (G): 4.572 ----- 0.707 -0.062 ----- 0.533 RESID 84 (S): 0.638 -0.053 3.854 0.790 -0.421 0.749 RESID 85 (Q): -5.891 0.035 -2.140 -0.068 0.597 -0.357 RESID 86 (I): 0.547 -0.015 0.882 1.243 -0.775 -0.000 RESID 87 (K): -3.637 0.070 -0.860 -0.349 1.913 -1.053 RESID 88 (Y): -4.838 0.468 -0.421 -0.434 2.800 -0.836 RESID 89 (S): -3.553 -0.648 3.189 1.704 0.996 -0.142 RESID 90 (C): -7.862 0.955 -0.365 -5.086 13.101 -0.023 RESID 91 (T): 8.105 -0.443 2.070 2.873 -1.907 1.858 RESID 92 (K): 4.126 -0.142 -5.313 0.750 -0.206 -0.069 RESID 93 (G): 7.478 ----- 1.454 0.176 ----- 0.622 RESID 94 (Y): 0.867 -0.126 0.763 1.727 0.121 0.773 RESID 95 (R): 3.736 0.339 1.410 0.431 -0.920 1.338 RESID 96 (L): 2.198 0.121 -4.450 2.338 -0.800 -0.058 RESID 97 (I): 6.193 0.355 -2.593 -0.652 -0.055 1.101 RESID 98 (G): 9.312 ----- 3.000 -0.990 ----- 0.762 RESID 99 (S): -0.244 0.094 0.875 -0.844 1.191 0.394 RESID 100 (S): -3.917 0.012 1.130 -1.356 0.366 0.609 RESID 101 (S): 0.491 0.026 3.390 0.572 1.758 0.250 RESID 102 (A): -9.150 0.103 -3.096 0.645 3.405 -0.192 RESID 103 (T): -0.663 0.331 2.384 -0.185 0.353 -0.297 RESID 104 (C): -1.256 -0.878 0.916 -2.070 12.754 -0.517 RESID 105 (I): 2.171 -0.179 0.499 1.514 1.040 0.168 RESID 106 (I): -3.655 -0.234 -4.549 1.369 3.178 -0.399 RESID 107 (S): -3.065 0.073 -0.882 -2.898 -0.131 -1.196 RESID 108 (G): 11.023 ----- 0.695 2.245 ----- 1.150 RESID 109 (D): 7.108 -0.086 -2.585 -0.339 -2.550 0.897 RESID 110 (T): 1.150 0.134 3.036 -2.273 -0.387 0.139 RESID 111 (V): -4.686 0.545 -0.312 -1.386 1.981 0.032 RESID 112 (I): -2.846 -0.159 0.320 0.340 1.483 0.557 RESID 113 (W): 0.046 -0.053 -6.467 0.050 -1.018 -0.988 RESID 114 (D): 3.975 -0.336 -2.147 0.893 -0.956 0.962 RESID 115 (Q): -3.197 0.669 -2.655 -3.552 3.276 -0.665 RESID 116 (E): -3.670 0.126 -3.137 -3.152 0.206 -0.157 RESID 117 (T): 10.218 -0.690 5.041 1.246 0.576 0.630 RESID 118 (P): ----- 0.230 -0.690 -0.710 0.800 ----- RESID 119 (I): -6.699 -0.067 0.571 -1.113 -1.528 0.108 RESID 120 (C): 0.610 0.608 0.358 -4.913 13.101 0.143 RESID 121 (D): -0.556 0.787 -1.845 -3.377 2.670 0.116 DATA CS_STAT_INFO N RMS: 4.354 ppm Count: 110 Average Difference: -0.144 +/- 4.372 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 128 Average Difference: -0.023 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 2.704 ppm Count: 115 Average Difference: 0.691 +/- 2.626 ppm DATA CS_STAT_INFO CA RMS: 1.963 ppm Count: 118 Average Difference: 0.369 +/- 1.936 ppm DATA CS_STAT_INFO CB RMS: 4.059 ppm Count: 109 Average Difference: -1.181 +/- 3.901 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 110 Average Difference: -0.152 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 117.033 0.934 RESID 2 (C): HA 4.527 4.527 4.799 -0.272 RESID 2 (C): C 174.023 174.023 175.273 -1.250 RESID 2 (C): CA 58.972 58.972 57.883 1.089 RESID 2 (C): CB 45.059 45.059 27.402 17.657 RESID 2 (C): H 9.327 9.327 7.784 1.543 RESID 3 (N): N 119.722 119.722 116.349 3.373 RESID 3 (N): HA 5.249 5.249 4.373 0.876 RESID 3 (N): C 175.027 175.027 174.572 0.455 RESID 3 (N): CA 52.513 52.513 53.775 -1.262 RESID 3 (N): CB 39.643 39.643 36.648 2.995 RESID 3 (N): H 8.686 8.686 8.576 0.110 RESID 4 (A): N 122.403 122.403 119.125 3.278 RESID 4 (A): HA 4.429 4.429 4.662 -0.233 RESID 4 (A): C 173.517 173.517 175.934 -2.417 RESID 4 (A): CA 51.813 51.813 52.496 -0.683 RESID 4 (A): CB 16.987 16.987 18.488 -1.500 RESID 4 (A): H 8.401 8.401 8.023 0.378 RESID 5 (P): HA 3.908 3.908 4.641 -0.733 RESID 5 (P): C 172.806 172.806 177.233 -4.427 RESID 5 (P): CA 62.451 62.451 64.439 -1.988 RESID 5 (P): CB 31.552 31.552 32.287 -0.735 RESID 6 (E): N 121.296 121.296 114.094 7.202 RESID 6 (E): HA 4.191 4.191 4.436 -0.245 RESID 6 (E): C 172.835 172.835 174.022 -1.187 RESID 6 (E): CA 56.175 56.175 56.326 -0.151 RESID 6 (E): CB 29.964 29.964 29.873 0.091 RESID 6 (E): H 8.443 8.443 7.995 0.448 RESID 7 (W): N 124.746 124.746 124.558 0.188 RESID 7 (W): HA 3.932 3.932 4.835 -0.903 RESID 7 (W): C 174.236 174.236 174.660 -0.424 RESID 7 (W): CA 59.912 59.912 56.892 3.020 RESID 7 (W): CB 29.033 29.033 30.008 -0.975 RESID 7 (W): H 8.674 8.674 8.526 0.148 RESID 8 (L): N 125.782 125.782 131.108 -5.326 RESID 8 (L): HA 4.556 4.556 4.348 0.208 RESID 8 (L): CA 49.965 49.965 49.763 0.202 RESID 8 (L): CB 42.893 42.893 43.364 -0.471 RESID 8 (L): H 7.922 7.922 7.975 -0.053 RESID 9 (P): HA 3.598 3.598 3.232 0.366 RESID 9 (P): C 172.961 172.961 177.571 -4.610 RESID 9 (P): CA 63.540 63.540 64.182 -0.642 RESID 9 (P): CB 31.437 31.437 31.242 0.195 RESID 10 (F): N 106.863 106.863 116.185 -9.322 RESID 10 (F): HA 3.609 3.609 4.046 -0.437 RESID 10 (F): C 175.535 175.535 175.555 -0.020 RESID 10 (F): CA 53.857 53.857 59.081 -5.224 RESID 10 (F): CB 40.775 40.775 38.102 2.674 RESID 10 (F): H 5.588 5.588 7.179 -1.591 RESID 11 (A): N 121.214 121.214 119.232 1.982 RESID 11 (A): HA 5.143 5.143 5.212 -0.069 RESID 11 (A): C 175.918 175.918 176.031 -0.113 RESID 11 (A): CA 51.868 51.868 50.529 1.339 RESID 11 (A): CB 24.730 24.730 21.668 3.062 RESID 11 (A): H 6.349 6.349 7.129 -0.780 RESID 12 (R): N 117.160 117.160 121.803 -4.643 RESID 12 (R): HA 4.697 4.697 4.777 -0.080 RESID 12 (R): C 178.499 178.499 173.635 4.864 RESID 12 (R): CB 30.865 30.865 30.294 0.571 RESID 12 (R): H 9.219 9.219 8.130 1.089 RESID 13 (P): HA 3.669 3.669 4.491 -0.822 RESID 13 (P): C 171.555 171.555 177.201 -5.646 RESID 13 (P): CA 61.381 61.381 62.257 -0.876 RESID 13 (P): CB 31.548 31.548 32.082 -0.534 RESID 14 (T): N 112.823 112.823 112.415 0.408 RESID 14 (T): HA 3.905 3.905 4.268 -0.363 RESID 14 (T): C 174.364 174.364 175.445 -1.081 RESID 14 (T): CA 63.180 63.180 63.205 -0.025 RESID 14 (T): CB 68.154 68.154 69.254 -1.100 RESID 14 (T): H 8.062 8.062 8.175 -0.113 RESID 15 (Q): N 119.736 119.736 118.558 1.178 RESID 15 (Q): HA 4.501 4.501 4.414 0.087 RESID 15 (Q): C 174.815 174.815 176.906 -2.091 RESID 15 (Q): CA 54.367 54.367 57.669 -3.302 RESID 15 (Q): CB 31.116 31.116 29.754 1.362 RESID 15 (Q): H 7.758 7.758 7.963 -0.205 RESID 16 (L): N 124.583 124.583 117.994 6.589 RESID 16 (L): HA 4.361 4.361 4.461 -0.100 RESID 16 (L): C 172.167 172.167 177.059 -4.892 RESID 16 (L): CA 55.297 55.297 56.399 -1.102 RESID 16 (L): CB 42.034 42.034 41.554 0.480 RESID 16 (L): H 8.458 8.458 8.130 0.328 RESID 17 (T): N 116.730 116.730 111.260 5.470 RESID 17 (T): HA 4.633 4.633 3.803 0.830 RESID 17 (T): C 175.703 175.703 175.707 -0.004 RESID 17 (T): CA 60.358 60.358 64.705 -4.347 RESID 17 (T): CB 70.110 70.110 68.684 1.426 RESID 17 (T): H 8.325 8.325 7.854 0.471 RESID 18 (D): N 122.839 122.839 119.580 3.259 RESID 18 (D): HA 4.742 4.742 4.682 0.060 RESID 18 (D): C 173.642 173.642 175.196 -1.554 RESID 18 (D): CA 53.213 53.213 54.903 -1.690 RESID 18 (D): CB 39.922 39.922 42.066 -2.144 RESID 18 (D): H 8.487 8.487 7.564 0.923 RESID 19 (E): N 120.523 120.523 116.525 3.998 RESID 19 (E): HA 4.073 4.073 4.396 -0.324 RESID 19 (E): C 174.249 174.249 175.505 -1.256 RESID 19 (E): CA 56.150 56.150 55.126 1.024 RESID 19 (E): CB 29.343 29.343 29.467 -0.124 RESID 19 (E): H 7.931 7.931 7.007 0.924 RESID 20 (F): N 118.500 118.500 122.050 -3.550 RESID 20 (F): HA 4.746 4.746 4.357 0.389 RESID 20 (F): C 174.885 174.885 176.044 -1.159 RESID 20 (F): CA 57.514 57.514 61.852 -4.338 RESID 20 (F): CB 40.483 40.483 39.109 1.373 RESID 20 (F): H 8.279 8.279 8.464 -0.185 RESID 21 (E): N 117.080 117.080 118.954 -1.874 RESID 21 (E): HA 5.010 5.010 4.453 0.557 RESID 21 (E): C 174.900 174.900 175.422 -0.522 RESID 21 (E): CA 54.273 54.273 56.625 -2.352 RESID 21 (E): CB 31.373 31.373 29.842 1.531 RESID 21 (E): H 7.022 7.022 8.090 -1.068 RESID 22 (F): N 119.655 119.655 123.099 -3.444 RESID 22 (F): HA 4.969 4.969 4.939 0.030 RESID 22 (F): C 176.708 176.708 173.492 3.216 RESID 22 (F): CA 54.776 54.776 55.089 -0.313 RESID 22 (F): CB 41.746 41.746 42.842 -1.096 RESID 22 (F): H 8.974 8.974 8.322 0.652 RESID 23 (P): HA 4.588 4.588 4.636 -0.048 RESID 23 (P): C 171.163 171.163 176.029 -4.866 RESID 23 (P): CA 62.417 62.417 62.334 0.083 RESID 23 (P): CB 32.655 32.655 32.517 0.137 RESID 24 (I): N 123.238 123.238 119.646 3.592 RESID 24 (I): HA 3.410 3.410 3.737 -0.327 RESID 24 (I): C 172.283 172.283 177.366 -5.083 RESID 24 (I): CA 64.046 64.046 62.977 1.069 RESID 24 (I): CB 37.449 37.449 37.829 -0.380 RESID 24 (I): H 8.199 8.199 8.323 -0.124 RESID 25 (G): N 115.962 115.962 114.413 1.549 RESID 25 (G): C 174.927 174.927 174.152 0.775 RESID 25 (G): CA 44.423 44.423 44.897 -0.474 RESID 25 (G): H 9.061 9.061 8.669 0.392 RESID 26 (T): N 117.152 117.152 117.319 -0.167 RESID 26 (T): HA 4.081 4.081 4.807 -0.726 RESID 26 (T): C 176.723 176.723 173.165 3.558 RESID 26 (T): CA 65.711 65.711 61.721 3.990 RESID 26 (T): CB 70.084 70.084 71.045 -0.961 RESID 26 (T): H 7.704 7.704 7.400 0.304 RESID 27 (Y): N 125.094 125.094 125.676 -0.582 RESID 27 (Y): HA 5.792 5.792 4.977 0.815 RESID 27 (Y): C 173.835 173.835 175.700 -1.865 RESID 27 (Y): CA 55.863 55.863 57.816 -1.952 RESID 27 (Y): CB 40.876 40.876 39.864 1.012 RESID 27 (Y): H 8.542 8.542 8.799 -0.257 RESID 28 (L): N 120.714 120.714 123.112 -2.398 RESID 28 (L): HA 4.784 4.784 4.657 0.127 RESID 28 (L): C 172.808 172.808 176.746 -3.938 RESID 28 (L): CA 53.183 53.183 53.184 -0.002 RESID 28 (L): CB 45.938 45.938 44.256 1.682 RESID 28 (L): H 9.000 9.000 8.115 0.885 RESID 29 (N): N 121.617 121.617 121.628 -0.011 RESID 29 (N): HA 4.900 4.900 4.707 0.193 RESID 29 (N): C 174.783 174.783 173.858 0.925 RESID 29 (N): CA 54.232 54.232 52.659 1.573 RESID 29 (N): CB 39.191 39.191 38.153 1.038 RESID 29 (N): H 8.544 8.544 8.886 -0.342 RESID 30 (Y): N 126.738 126.738 123.303 3.435 RESID 30 (Y): HA 4.686 4.686 4.581 0.105 RESID 30 (Y): C 174.911 174.911 174.860 0.051 RESID 30 (Y): CA 56.901 56.901 57.083 -0.182 RESID 30 (Y): CB 44.842 44.842 40.784 4.058 RESID 30 (Y): H 9.324 9.324 7.832 1.492 RESID 31 (E): N 114.116 114.116 123.445 -9.329 RESID 31 (E): HA 4.710 4.710 4.582 0.128 RESID 31 (E): C 173.694 173.694 175.028 -1.334 RESID 31 (E): CA 53.119 53.119 54.263 -1.144 RESID 31 (E): CB 32.626 32.626 33.005 -0.380 RESID 31 (E): H 8.553 8.553 8.398 0.155 RESID 32 (C): N 121.086 121.086 122.797 -1.711 RESID 32 (C): HA 5.051 5.051 4.401 0.650 RESID 32 (C): C 173.553 173.553 175.285 -1.732 RESID 32 (C): CA 54.480 54.480 58.706 -4.226 RESID 32 (C): CB 37.487 37.487 27.821 9.666 RESID 32 (C): H 9.784 9.784 8.737 1.047 RESID 33 (R): N 123.418 123.418 123.200 0.218 RESID 33 (R): C 176.822 176.822 174.267 2.555 RESID 33 (R): CA 56.311 56.311 53.644 2.667 RESID 33 (R): CB 29.343 29.343 29.386 -0.042 RESID 33 (R): H 7.898 7.898 7.996 -0.098 RESID 34 (P): HA 4.380 4.380 4.305 0.075 RESID 34 (P): CA 64.055 64.055 63.349 0.706 RESID 34 (P): CB 31.335 31.335 32.207 -0.872 RESID 35 (G): N 111.039 111.039 109.325 1.714 RESID 35 (G): C 177.546 177.546 173.718 3.828 RESID 35 (G): CA 43.899 43.899 45.153 -1.254 RESID 35 (G): H 8.378 8.378 8.546 -0.168 RESID 36 (Y): N 116.682 116.682 118.545 -1.863 RESID 36 (Y): HA 5.021 5.021 4.713 0.308 RESID 36 (Y): C 174.005 174.005 175.961 -1.956 RESID 36 (Y): CA 56.495 56.495 56.515 -0.020 RESID 36 (Y): CB 40.981 40.981 39.863 1.118 RESID 36 (Y): H 8.175 8.175 7.455 0.720 RESID 37 (S): N 115.855 115.855 118.166 -2.311 RESID 37 (S): HA 4.819 4.819 4.173 0.646 RESID 37 (S): C 175.442 175.442 175.389 0.053 RESID 37 (S): CA 56.534 56.534 60.006 -3.472 RESID 37 (S): CB 65.642 65.642 63.459 2.183 RESID 37 (S): H 9.711 9.711 8.127 1.584 RESID 38 (G): N 113.435 113.435 109.294 4.141 RESID 38 (G): C 175.876 175.876 173.792 2.084 RESID 38 (G): CA 45.268 45.268 44.648 0.620 RESID 38 (G): H 8.288 8.288 7.880 0.408 RESID 39 (R): N 124.199 124.199 122.238 1.961 RESID 39 (R): HA 4.739 4.739 4.616 0.123 RESID 39 (R): C 175.413 175.413 174.862 0.551 RESID 39 (R): CA 54.740 54.740 52.921 1.819 RESID 39 (R): CB 29.634 29.634 30.230 -0.596 RESID 39 (R): H 8.350 8.350 8.394 -0.044 RESID 40 (P): HA 4.658 4.658 4.243 0.415 RESID 40 (P): C 173.702 173.702 175.801 -2.099 RESID 40 (P): CA 64.470 64.470 63.358 1.112 RESID 40 (P): CB 32.188 32.188 31.952 0.236 RESID 41 (F): N 118.388 118.388 117.278 1.110 RESID 41 (F): HA 5.163 5.163 4.780 0.383 RESID 41 (F): C 176.886 176.886 174.141 2.745 RESID 41 (F): CA 55.566 55.566 55.517 0.049 RESID 41 (F): CB 41.264 41.264 40.181 1.083 RESID 41 (F): H 8.017 8.017 7.350 0.667 RESID 42 (S): N 114.056 114.056 117.889 -3.833 RESID 42 (S): HA 5.771 5.771 4.975 0.796 RESID 42 (S): C 174.978 174.978 174.450 0.528 RESID 42 (S): CA 56.668 56.668 58.621 -1.953 RESID 42 (S): CB 66.152 66.152 64.106 2.046 RESID 42 (S): H 8.540 8.540 8.604 -0.064 RESID 43 (I): N 115.669 115.669 119.482 -3.813 RESID 43 (I): HA 5.065 5.065 4.496 0.569 RESID 43 (I): C 174.535 174.535 174.395 0.140 RESID 43 (I): CA 60.044 60.044 60.450 -0.406 RESID 43 (I): CB 40.355 40.355 39.317 1.038 RESID 43 (I): H 8.637 8.637 7.710 0.927 RESID 44 (I): N 120.215 120.215 123.627 -3.412 RESID 44 (I): HA 5.286 5.286 5.097 0.189 RESID 44 (I): C 174.033 174.033 177.545 -3.512 RESID 44 (I): CA 59.656 59.656 59.123 0.533 RESID 44 (I): CB 42.330 42.330 40.619 1.711 RESID 44 (I): H 8.687 8.687 8.238 0.449 RESID 45 (C): N 126.257 126.257 127.422 -1.165 RESID 45 (C): HA 3.752 3.752 4.282 -0.530 RESID 45 (C): C 174.946 174.946 176.484 -1.538 RESID 45 (C): CA 55.066 55.066 59.961 -4.895 RESID 45 (C): CB 38.611 38.611 23.860 14.751 RESID 45 (C): H 7.993 7.993 9.094 -1.101 RESID 46 (L): N 132.514 132.514 121.329 11.185 RESID 46 (L): HA 4.416 4.416 3.981 0.435 RESID 46 (L): C 172.195 172.195 177.282 -5.087 RESID 46 (L): CA 54.344 54.344 57.280 -2.936 RESID 46 (L): CB 44.204 44.204 41.933 2.271 RESID 46 (L): H 8.826 8.826 8.376 0.450 RESID 47 (K): N 115.254 115.254 118.557 -3.303 RESID 47 (K): HA 3.988 3.988 4.301 -0.313 RESID 47 (K): C 173.781 173.781 176.139 -2.358 RESID 47 (K): CA 57.983 57.983 55.212 2.771 RESID 47 (K): CB 31.208 31.208 32.488 -1.280 RESID 47 (K): H 7.949 7.949 7.959 -0.010 RESID 48 (N): N 115.283 115.283 124.780 -9.497 RESID 48 (N): HA 4.536 4.536 4.436 0.100 RESID 48 (N): CA 53.540 53.540 54.131 -0.591 RESID 48 (N): CB 36.372 36.372 37.190 -0.818 RESID 48 (N): H 8.432 8.432 9.242 -0.810 RESID 49 (S): N 110.595 110.595 106.249 4.346 RESID 49 (S): HA 3.969 3.969 4.123 -0.154 RESID 49 (S): CA 59.790 59.790 60.123 -0.333 RESID 49 (S): CB 60.870 60.870 62.264 -1.394 RESID 49 (S): H 8.457 8.457 8.417 0.040 RESID 50 (V): N 117.680 117.680 118.458 -0.778 RESID 50 (V): HA 4.333 4.333 3.890 0.443 RESID 50 (V): C 175.347 175.347 175.676 -0.329 RESID 50 (V): CA 59.884 59.884 63.845 -3.961 RESID 50 (V): CB 34.837 34.837 32.703 2.134 RESID 50 (V): H 6.840 6.840 7.864 -1.024 RESID 51 (W): N 123.510 123.510 115.780 7.730 RESID 51 (W): HA 5.322 5.322 5.031 0.291 RESID 51 (W): C 170.736 170.736 176.271 -5.535 RESID 51 (W): CA 55.937 55.937 56.612 -0.675 RESID 51 (W): CB 30.791 30.791 32.352 -1.562 RESID 51 (W): H 8.310 8.310 7.569 0.741 RESID 52 (T): N 115.962 115.962 115.650 0.312 RESID 52 (T): HA 4.656 4.656 4.220 0.436 RESID 52 (T): C 175.780 175.780 175.307 0.473 RESID 52 (T): CA 61.376 61.376 64.609 -3.233 RESID 52 (T): CB 70.723 70.723 69.251 1.472 RESID 52 (T): H 9.026 9.026 8.304 0.722 RESID 53 (G): N 108.521 108.521 107.396 1.125 RESID 53 (G): C 174.881 174.881 173.146 1.735 RESID 53 (G): CA 45.344 45.344 44.897 0.447 RESID 53 (G): H 8.292 8.292 7.564 0.728 RESID 54 (A): N 121.857 121.857 123.092 -1.235 RESID 54 (A): HA 4.153 4.153 4.074 0.079 RESID 54 (A): C 172.786 172.786 176.901 -4.115 RESID 54 (A): CA 51.697 51.697 51.960 -0.263 RESID 54 (A): CB 19.714 19.714 19.124 0.590 RESID 54 (A): H 8.443 8.443 8.176 0.267 RESID 55 (K): N 118.318 118.318 119.847 -1.529 RESID 55 (K): HA 3.744 3.744 4.233 -0.489 RESID 55 (K): C 172.519 172.519 176.185 -3.666 RESID 55 (K): CA 57.944 57.944 56.515 1.429 RESID 55 (K): CB 32.632 32.632 32.469 0.163 RESID 55 (K): H 7.612 7.612 7.569 0.043 RESID 56 (D): N 119.214 119.214 121.472 -2.258 RESID 56 (D): HA 4.117 4.117 4.527 -0.410 RESID 56 (D): C 173.700 173.700 176.710 -3.010 RESID 56 (D): CA 55.384 55.384 55.737 -0.353 RESID 56 (D): CB 39.170 39.170 39.822 -0.652 RESID 56 (D): H 8.555 8.555 8.941 -0.386 RESID 57 (R): N 116.006 116.006 118.063 -2.057 RESID 57 (R): HA 3.880 3.880 4.005 -0.125 RESID 57 (R): C 171.638 171.638 175.349 -3.711 RESID 57 (R): CA 55.927 55.927 57.913 -1.986 RESID 57 (R): CB 32.157 32.157 30.530 1.627 RESID 57 (R): H 7.352 7.352 8.689 -1.337 RESID 58 (C): N 115.000 115.000 113.892 1.108 RESID 58 (C): HA 5.574 5.574 4.490 1.084 RESID 58 (C): C 175.576 175.576 173.232 2.344 RESID 58 (C): CA 52.852 52.852 56.844 -3.992 RESID 58 (C): CB 43.576 43.576 29.042 14.534 RESID 58 (C): H 7.587 7.587 7.300 0.287 RESID 59 (R): N 123.440 123.440 121.033 2.407 RESID 59 (R): HA 4.760 4.760 4.460 0.300 RESID 59 (R): C 173.566 173.566 174.704 -1.138 RESID 59 (R): CA 54.239 54.239 54.597 -0.358 RESID 59 (R): CB 32.802 32.802 33.751 -0.949 RESID 59 (R): H 8.984 8.984 8.613 0.371 RESID 60 (R): N 125.644 125.644 123.489 2.155 RESID 60 (R): HA 3.651 3.651 3.526 0.125 RESID 60 (R): C 172.119 172.119 174.496 -2.377 RESID 60 (R): CA 58.298 58.298 54.915 3.383 RESID 60 (R): CB 31.268 31.268 31.312 -0.044 RESID 60 (R): H 9.163 9.163 8.366 0.797 RESID 61 (K): N 124.217 124.217 120.824 3.393 RESID 61 (K): HA 4.117 4.117 4.434 -0.317 RESID 61 (K): C 173.791 173.791 175.690 -1.899 RESID 61 (K): CA 57.198 57.198 54.531 2.667 RESID 61 (K): CB 35.214 35.214 34.276 0.938 RESID 61 (K): H 8.601 8.601 7.998 0.603 RESID 62 (S): N 114.120 114.120 116.117 -1.997 RESID 62 (S): HA 4.765 4.765 4.456 0.309 RESID 62 (S): C 175.019 175.019 174.750 0.269 RESID 62 (S): CA 58.227 58.227 58.810 -0.583 RESID 62 (S): CB 65.387 65.387 63.634 1.753 RESID 62 (S): H 8.494 8.494 8.365 0.129 RESID 63 (C): N 122.858 122.858 124.827 -1.969 RESID 63 (C): HA 4.068 4.068 4.603 -0.535 RESID 63 (C): C 176.076 176.076 173.822 2.254 RESID 63 (C): CA 61.267 61.267 58.043 3.224 RESID 63 (C): CB 40.768 40.768 30.177 10.591 RESID 63 (C): H 8.359 8.359 8.422 -0.063 RESID 64 (R): N 118.145 118.145 120.498 -2.353 RESID 64 (R): HA 4.166 4.166 4.755 -0.589 RESID 64 (R): C 173.077 173.077 173.986 -0.909 RESID 64 (R): CA 55.980 55.980 54.646 1.334 RESID 64 (R): CB 30.459 30.459 32.510 -2.051 RESID 64 (R): H 8.496 8.496 8.587 -0.091 RESID 65 (N): N 122.302 122.302 119.952 2.350 RESID 65 (N): HA 4.734 4.734 5.188 -0.454 RESID 65 (N): C 175.117 175.117 173.963 1.154 RESID 65 (N): CA 52.112 52.112 51.203 0.909 RESID 65 (N): CB 38.367 38.367 39.327 -0.960 RESID 65 (N): H 8.691 8.691 9.023 -0.332 RESID 67 (P): HA 4.483 4.483 4.340 0.143 RESID 67 (P): C 172.228 172.228 176.605 -4.377 RESID 67 (P): CA 61.666 61.666 63.655 -1.989 RESID 67 (P): CB 32.487 32.487 32.044 0.443 RESID 68 (D): N 118.184 118.184 117.534 0.650 RESID 68 (D): HA 4.642 4.642 4.476 0.166 RESID 68 (D): C 173.951 173.951 173.884 0.067 RESID 68 (D): CA 53.179 53.179 54.409 -1.230 RESID 68 (D): CB 40.499 40.499 41.116 -0.617 RESID 68 (D): H 8.201 8.201 8.247 -0.046 RESID 69 (P): HA 4.236 4.236 4.569 -0.333 RESID 69 (P): C 172.350 172.350 177.340 -4.990 RESID 69 (P): CA 61.911 61.911 62.505 -0.594 RESID 69 (P): CB 31.235 31.235 32.694 -1.459 RESID 70 (V): N 125.745 125.745 120.743 5.002 RESID 70 (V): HA 3.659 3.659 3.622 0.037 RESID 70 (V): C 171.231 171.231 177.604 -6.373 RESID 70 (V): CA 64.664 64.664 65.394 -0.730 RESID 70 (V): CB 30.851 30.851 31.732 -0.881 RESID 70 (V): H 8.251 8.251 8.559 -0.308 RESID 71 (N): N 119.702 119.702 119.212 0.490 RESID 71 (N): HA 4.001 4.001 4.560 -0.559 RESID 71 (N): C 176.167 176.167 175.663 0.504 RESID 71 (N): CA 55.520 55.520 54.183 1.337 RESID 71 (N): CB 36.242 36.242 38.887 -2.645 RESID 71 (N): H 8.994 8.994 8.010 0.984 RESID 72 (G): N 104.254 104.254 105.165 -0.911 RESID 72 (G): C 177.732 177.732 173.397 4.335 RESID 72 (G): CA 47.098 47.098 44.889 2.209 RESID 72 (G): H 7.637 7.637 8.299 -0.662 RESID 73 (M): N 116.529 116.529 120.370 -3.841 RESID 73 (M): HA 4.887 4.887 4.545 0.342 RESID 73 (M): C 175.128 175.128 174.036 1.092 RESID 73 (M): CA 54.890 54.890 54.710 0.180 RESID 73 (M): CB 36.837 36.837 34.175 2.663 RESID 73 (M): H 8.819 8.819 7.987 0.832 RESID 74 (V): N 122.511 122.511 122.458 0.053 RESID 74 (V): HA 4.603 4.603 4.848 -0.245 RESID 74 (V): C 176.573 176.573 174.452 2.121 RESID 74 (V): CA 59.009 59.009 58.801 0.208 RESID 74 (V): CB 34.502 34.502 34.286 0.216 RESID 74 (V): H 8.796 8.796 8.078 0.718 RESID 75 (H): N 125.200 125.200 127.461 -2.261 RESID 75 (H): HA 4.714 4.714 4.853 -0.139 RESID 75 (H): C 175.500 175.500 174.107 1.393 RESID 75 (H): CA 53.685 53.685 54.737 -1.052 RESID 75 (H): CB 29.008 29.008 32.206 -3.198 RESID 75 (H): H 8.977 8.977 8.491 0.486 RESID 76 (V): N 127.456 127.456 121.677 5.779 RESID 76 (V): HA 4.172 4.172 4.393 -0.221 RESID 76 (V): C 173.257 173.257 174.974 -1.717 RESID 76 (V): CA 62.198 62.198 61.112 1.086 RESID 76 (V): CB 31.340 31.340 32.370 -1.030 RESID 76 (V): H 8.926 8.926 8.569 0.357 RESID 77 (I): N 126.756 126.756 127.708 -0.952 RESID 77 (I): HA 4.151 4.151 3.862 0.289 RESID 77 (I): C 172.744 172.744 177.343 -4.599 RESID 77 (I): CA 62.934 62.934 64.117 -1.183 RESID 77 (I): CB 39.172 39.172 38.261 0.911 RESID 77 (I): H 7.978 7.978 8.348 -0.370 RESID 78 (K): N 123.427 123.427 119.004 4.423 RESID 78 (K): HA 4.577 4.577 4.390 0.187 RESID 78 (K): C 172.800 172.800 177.083 -4.283 RESID 78 (K): CA 55.383 55.383 55.693 -0.310 RESID 78 (K): CB 32.852 32.852 32.680 0.172 RESID 78 (K): H 9.415 9.415 8.173 1.242 RESID 79 (G): N 108.777 108.777 107.586 1.191 RESID 79 (G): C 176.221 176.221 174.082 2.139 RESID 79 (G): CA 44.882 44.882 45.237 -0.355 RESID 79 (G): H 7.857 7.857 8.321 -0.464 RESID 80 (I): N 109.131 109.131 116.388 -7.257 RESID 80 (I): HA 4.958 4.958 4.018 0.940 RESID 80 (I): C 174.883 174.883 174.952 -0.069 RESID 80 (I): CA 60.657 60.657 61.617 -0.960 RESID 80 (I): CB 38.711 38.711 35.923 2.788 RESID 80 (I): H 8.076 8.076 8.258 -0.182 RESID 81 (Q): N 116.732 116.732 122.212 -5.480 RESID 81 (Q): HA 4.666 4.666 4.590 0.076 RESID 81 (Q): C 172.989 172.989 173.916 -0.927 RESID 81 (Q): CA 55.501 55.501 54.435 1.066 RESID 81 (Q): CB 30.674 30.674 32.571 -1.897 RESID 81 (Q): H 7.682 7.682 7.987 -0.305 RESID 82 (F): N 119.773 119.773 122.766 -2.993 RESID 82 (F): HA 3.880 3.880 4.150 -0.270 RESID 82 (F): C 173.680 173.680 176.492 -2.812 RESID 82 (F): CA 58.685 58.685 60.168 -1.483 RESID 82 (F): CB 40.119 40.119 39.417 0.702 RESID 82 (F): H 8.615 8.615 8.621 -0.006 RESID 83 (G): N 119.507 119.507 114.345 5.162 RESID 83 (G): C 174.662 174.662 174.104 0.558 RESID 83 (G): CA 44.491 44.491 44.687 -0.196 RESID 83 (G): H 9.086 9.086 8.018 1.068 RESID 84 (S): N 118.128 118.128 115.759 2.369 RESID 84 (S): HA 4.415 4.415 4.476 -0.061 RESID 84 (S): C 177.247 177.247 173.400 3.847 RESID 84 (S): CA 60.111 60.111 58.297 1.814 RESID 84 (S): CB 64.281 64.281 65.550 -1.269 RESID 84 (S): H 8.573 8.573 7.573 1.000 RESID 85 (Q): N 119.913 119.913 121.805 -1.892 RESID 85 (Q): HA 5.819 5.819 5.835 -0.016 RESID 85 (Q): C 172.795 172.795 174.907 -2.112 RESID 85 (Q): CA 54.165 54.165 54.135 0.030 RESID 85 (Q): CB 32.744 32.744 32.450 0.293 RESID 85 (Q): H 8.211 8.211 8.434 -0.223 RESID 86 (I): N 119.724 119.724 120.770 -1.046 RESID 86 (I): HA 4.757 4.757 4.981 -0.224 RESID 86 (I): C 174.969 174.969 173.215 1.754 RESID 86 (I): CA 59.827 59.827 58.244 1.583 RESID 86 (I): CB 40.794 40.794 41.749 -0.955 RESID 86 (I): H 9.215 9.215 8.790 0.425 RESID 87 (K): N 117.135 117.135 120.407 -3.272 RESID 87 (K): HA 5.235 5.235 4.941 0.294 RESID 87 (K): C 174.599 174.599 175.641 -1.042 RESID 87 (K): CA 53.713 53.713 54.269 -0.556 RESID 87 (K): CB 36.827 36.827 34.920 1.907 RESID 87 (K): H 7.600 7.600 8.923 -1.323 RESID 88 (Y): N 119.004 119.004 125.348 -6.344 RESID 88 (Y): HA 5.422 5.422 4.973 0.449 RESID 88 (Y): C 174.407 174.407 174.910 -0.503 RESID 88 (Y): CA 56.935 56.935 57.314 -0.379 RESID 88 (Y): CB 43.959 43.959 38.753 5.206 RESID 88 (Y): H 8.601 8.601 9.535 -0.934 RESID 89 (S): N 113.228 113.228 117.754 -4.526 RESID 89 (S): HA 4.668 4.668 5.216 -0.548 RESID 89 (S): C 177.136 177.136 174.119 3.017 RESID 89 (S): CA 57.291 57.291 56.379 0.912 RESID 89 (S): CB 66.534 66.534 64.707 1.827 RESID 89 (S): H 9.007 9.007 7.866 1.141 RESID 90 (C): N 116.009 116.009 123.755 -7.746 RESID 90 (C): HA 5.421 5.421 4.199 1.222 RESID 90 (C): C 173.812 173.812 174.703 -0.891 RESID 90 (C): CA 53.084 53.084 58.956 -5.872 RESID 90 (C): CB 41.404 41.404 26.849 14.555 RESID 90 (C): H 8.806 8.806 8.218 0.588 RESID 91 (T): N 120.813 120.813 109.955 10.858 RESID 91 (T): HA 3.994 3.994 4.268 -0.274 RESID 91 (T): C 176.445 176.445 173.029 3.416 RESID 91 (T): CA 63.440 63.440 61.241 2.199 RESID 91 (T): CB 69.608 69.608 71.073 -1.465 RESID 91 (T): H 8.737 8.737 6.825 1.912 RESID 92 (K): N 124.963 124.963 122.781 2.182 RESID 92 (K): HA 4.104 4.104 4.540 -0.436 RESID 92 (K): C 172.310 172.310 176.895 -4.585 RESID 92 (K): CA 58.887 58.887 55.747 3.140 RESID 92 (K): CB 32.139 32.139 31.829 0.309 RESID 92 (K): H 8.325 8.325 8.597 -0.272 RESID 93 (G): N 113.608 113.608 116.123 -2.515 RESID 93 (G): C 175.127 175.127 173.144 1.983 RESID 93 (G): CA 44.711 44.711 44.891 -0.180 RESID 93 (G): H 8.827 8.827 8.916 -0.089 RESID 94 (Y): N 119.900 119.900 116.942 2.958 RESID 94 (Y): HA 4.642 4.642 4.797 -0.155 RESID 94 (Y): C 174.548 174.548 173.476 1.072 RESID 94 (Y): CA 57.158 57.158 55.645 1.513 RESID 94 (Y): CB 40.194 40.194 39.639 0.555 RESID 94 (Y): H 8.281 8.281 7.707 0.574 RESID 95 (R): N 122.431 122.431 120.886 1.545 RESID 95 (R): HA 4.528 4.528 4.341 0.186 RESID 95 (R): C 175.179 175.179 173.980 1.199 RESID 95 (R): CA 54.553 54.553 54.683 -0.130 RESID 95 (R): CB 32.201 32.201 32.113 0.088 RESID 95 (R): H 9.608 9.608 8.532 1.076 RESID 96 (L): N 125.652 125.652 124.625 1.027 RESID 96 (L): HA 4.662 4.662 4.663 -0.001 RESID 96 (L): C 172.420 172.420 176.503 -4.083 RESID 96 (L): CA 56.503 56.503 54.110 2.393 RESID 96 (L): CB 42.806 42.806 43.933 -1.127 RESID 96 (L): H 8.231 8.231 8.371 -0.140 RESID 97 (I): N 131.597 131.597 125.577 6.020 RESID 97 (I): HA 4.240 4.240 3.958 0.282 RESID 97 (I): C 174.158 174.158 176.929 -2.771 RESID 97 (I): CA 61.169 61.169 62.083 -0.914 RESID 97 (I): CB 37.803 37.803 37.899 -0.096 RESID 97 (I): H 9.661 9.661 8.434 1.227 RESID 98 (G): N 116.731 116.731 107.324 9.407 RESID 98 (G): C 176.923 176.923 173.818 3.105 RESID 98 (G): CA 43.064 43.064 43.993 -0.929 RESID 98 (G): H 8.465 8.465 7.705 0.760 RESID 99 (S): N 116.632 116.632 116.015 0.617 RESID 99 (S): HA 4.509 4.509 4.582 -0.073 RESID 99 (S): C 175.013 175.013 174.596 0.417 RESID 99 (S): CA 58.328 58.328 57.634 0.694 RESID 99 (S): CB 63.996 63.996 63.524 0.472 RESID 99 (S): H 8.759 8.759 8.497 0.262 RESID 100 (S): N 116.696 116.696 121.827 -5.131 RESID 100 (S): HA 4.447 4.447 4.425 0.022 RESID 100 (S): C 175.403 175.403 174.612 0.791 RESID 100 (S): CA 59.209 59.209 61.081 -1.872 RESID 100 (S): CB 64.035 64.035 63.979 0.056 RESID 100 (S): H 8.617 8.617 8.718 -0.101 RESID 101 (S): N 115.247 115.247 114.565 0.682 RESID 101 (S): HA 5.346 5.346 5.638 -0.292 RESID 101 (S): C 176.888 176.888 172.621 4.267 RESID 101 (S): CA 57.021 57.021 57.088 -0.067 RESID 101 (S): CB 66.391 66.391 66.513 -0.122 RESID 101 (S): H 7.952 7.952 7.551 0.401 RESID 102 (A): N 121.438 121.438 124.983 -3.545 RESID 102 (A): HA 5.087 5.087 5.361 -0.274 RESID 102 (A): C 173.807 173.807 176.084 -2.277 RESID 102 (A): CA 51.823 51.823 50.434 1.389 RESID 102 (A): CB 24.071 24.071 22.889 1.182 RESID 102 (A): H 8.286 8.286 8.732 -0.446 RESID 103 (T): N 118.007 118.007 117.867 0.140 RESID 103 (T): HA 5.560 5.560 5.624 -0.064 RESID 103 (T): C 176.159 176.159 173.979 2.180 RESID 103 (T): CA 61.342 61.342 61.382 -0.040 RESID 103 (T): CB 71.171 71.171 70.783 0.388 RESID 103 (T): H 9.636 9.636 9.493 0.143 RESID 104 (C): N 127.602 127.602 128.587 -0.985 RESID 104 (C): HA 4.366 4.366 4.764 -0.398 RESID 104 (C): C 174.892 174.892 173.910 0.982 RESID 104 (C): CA 55.479 55.479 57.402 -1.923 RESID 104 (C): CB 39.185 39.185 26.355 12.830 RESID 104 (C): H 8.338 8.338 8.596 -0.258 RESID 105 (I): N 126.775 126.775 124.364 2.411 RESID 105 (I): HA 4.909 4.909 5.016 -0.107 RESID 105 (I): C 174.390 174.390 173.760 0.630 RESID 105 (I): CA 60.221 60.221 58.760 1.461 RESID 105 (I): CB 42.522 42.522 41.896 0.626 RESID 105 (I): H 9.375 9.375 9.105 0.270 RESID 106 (I): N 118.256 118.256 122.244 -3.988 RESID 106 (I): HA 4.070 4.070 4.120 -0.050 RESID 106 (I): C 172.560 172.560 176.508 -3.948 RESID 106 (I): CA 61.889 61.889 61.162 0.727 RESID 106 (I): CB 39.685 39.685 36.483 3.202 RESID 106 (I): H 8.041 8.041 8.727 -0.686 RESID 107 (S): N 120.167 120.167 123.071 -2.904 RESID 107 (S): HA 4.376 4.376 4.583 -0.207 RESID 107 (S): C 174.594 174.594 175.699 -1.105 RESID 107 (S): CA 57.111 57.111 58.432 -1.321 RESID 107 (S): CB 63.835 63.835 64.124 -0.289 RESID 107 (S): H 8.013 8.013 9.100 -1.087 RESID 108 (G): N 119.089 119.089 110.085 9.004 RESID 108 (G): C 174.665 174.665 175.147 -0.482 RESID 108 (G): CA 47.488 47.488 46.119 1.369 RESID 108 (G): H 9.116 9.116 7.857 1.259 RESID 109 (D): N 127.143 127.143 121.530 5.613 RESID 109 (D): HA 4.761 4.761 4.585 0.176 RESID 109 (D): C 173.724 173.724 176.405 -2.681 RESID 109 (D): CA 53.723 53.723 55.876 -2.153 RESID 109 (D): CB 41.232 41.232 41.001 0.231 RESID 109 (D): H 8.845 8.845 8.335 0.510 RESID 110 (T): N 115.044 115.044 111.509 3.535 RESID 110 (T): HA 4.663 4.663 4.483 0.180 RESID 110 (T): C 175.636 175.636 172.405 3.231 RESID 110 (T): CA 58.612 58.612 61.091 -2.479 RESID 110 (T): CB 71.146 71.146 70.930 0.216 RESID 110 (T): H 8.134 8.134 7.409 0.725 RESID 111 (V): N 115.728 115.728 118.331 -2.603 RESID 111 (V): HA 5.315 5.315 5.020 0.295 RESID 111 (V): C 174.752 174.752 174.004 0.748 RESID 111 (V): CA 58.641 58.641 60.406 -1.765 RESID 111 (V): CB 33.824 33.824 32.992 0.832 RESID 111 (V): H 8.310 8.310 8.485 -0.175 RESID 112 (I): N 117.116 117.116 118.446 -1.330 RESID 112 (I): HA 4.506 4.506 4.666 -0.160 RESID 112 (I): C 174.637 174.637 174.448 0.189 RESID 112 (I): CA 59.495 59.495 58.890 0.605 RESID 112 (I): CB 43.191 43.191 41.754 1.437 RESID 112 (I): H 8.945 8.945 8.764 0.181 RESID 113 (W): N 121.755 121.755 121.247 0.508 RESID 113 (W): HA 5.107 5.107 4.958 0.149 RESID 113 (W): C 170.413 170.413 176.796 -6.383 RESID 113 (W): CA 56.377 56.377 56.680 -0.303 RESID 113 (W): CB 30.296 30.296 31.160 -0.864 RESID 113 (W): H 7.567 7.567 8.653 -1.086 RESID 114 (D): N 123.286 123.286 118.745 4.541 RESID 114 (D): HA 4.207 4.207 4.555 -0.348 RESID 114 (D): C 174.083 174.083 176.141 -2.058 RESID 114 (D): CA 55.401 55.401 54.613 0.788 RESID 114 (D): CB 40.149 40.149 41.128 -0.979 RESID 114 (D): H 9.451 9.451 8.446 1.005 RESID 115 (Q): N 116.139 116.139 120.095 -3.956 RESID 115 (Q): HA 4.745 4.745 4.233 0.512 RESID 115 (Q): C 173.639 173.639 176.515 -2.876 RESID 115 (Q): CA 53.183 53.183 56.162 -2.979 RESID 115 (Q): CB 32.323 32.323 29.385 2.938 RESID 115 (Q): H 7.305 7.305 7.946 -0.641 RESID 116 (E): N 120.881 120.881 122.171 -1.290 RESID 116 (E): HA 4.330 4.330 4.211 0.119 RESID 116 (E): C 173.578 173.578 176.641 -3.063 RESID 116 (E): CA 55.157 55.157 58.355 -3.198 RESID 116 (E): CB 30.215 30.215 29.849 0.365 RESID 116 (E): H 8.615 8.615 8.608 0.007 RESID 117 (T): N 119.889 119.889 110.660 9.229 RESID 117 (T): HA 3.609 3.609 4.424 -0.815 RESID 117 (T): C 176.699 176.699 171.525 5.174 RESID 117 (T): CA 61.757 61.757 60.080 1.677 RESID 117 (T): CB 69.799 69.799 69.784 0.016 RESID 117 (T): H 8.075 8.075 7.484 0.591 RESID 118 (P): HA 4.532 4.532 4.348 0.184 RESID 118 (P): C 175.300 175.300 175.892 -0.592 RESID 118 (P): CA 62.360 62.360 63.235 -0.875 RESID 118 (P): CB 32.888 32.888 31.980 0.908 RESID 119 (I): N 114.729 114.729 121.854 -7.125 RESID 119 (I): HA 4.287 4.287 4.344 -0.057 RESID 119 (I): C 174.748 174.748 175.183 -0.435 RESID 119 (I): CA 59.242 59.242 60.651 -1.409 RESID 119 (I): CB 41.184 41.184 42.413 -1.229 RESID 119 (I): H 7.874 7.874 8.039 -0.165 RESID 120 (C): N 123.444 123.444 124.244 -0.800 RESID 120 (C): HA 5.550 5.550 4.815 0.735 RESID 120 (C): C 175.583 175.583 174.605 0.978 RESID 120 (C): CA 53.694 53.694 58.622 -4.928 RESID 120 (C): CB 41.450 41.450 29.363 12.087 RESID 120 (C): H 8.583 8.583 8.543 0.040 RESID 121 (D): N 124.459 124.459 125.115 -0.656 RESID 121 (D): HA 5.307 5.307 4.532 0.775 RESID 121 (D): C 174.495 174.495 176.548 -2.053 RESID 121 (D): CA 52.217 52.217 55.138 -2.921 RESID 121 (D): CB 44.403 44.403 41.454 2.949 RESID 121 (D): H 9.309 9.309 9.031 0.278 N HA C CA CB H RESID 3 (N): 3.373 0.876 0.455 -1.262 2.995 0.110 RESID 4 (A): 3.278 -0.233 -2.417 -0.683 -1.500 0.378 RESID 5 (P): ----- -0.733 -4.427 -1.988 -0.735 ----- RESID 6 (E): 7.202 -0.245 -1.187 -0.151 0.091 0.448 RESID 7 (W): 0.188 -0.903 -0.424 3.020 -0.975 0.148 RESID 8 (L): -5.326 0.208 ----- 0.202 -0.471 -0.053 RESID 9 (P): ----- 0.366 -4.610 -0.642 0.195 ----- RESID 10 (F): -9.322 -0.437 -0.020 -5.224 2.674 -1.591 RESID 11 (A): 1.982 -0.069 -0.113 1.339 3.062 -0.780 RESID 12 (R): -4.643 -0.080 4.864 ----- 0.571 1.089 RESID 13 (P): ----- -0.822 -5.646 -0.876 -0.534 ----- RESID 14 (T): 0.408 -0.363 -1.081 -0.025 -1.100 -0.113 RESID 15 (Q): 1.178 0.087 -2.091 -3.302 1.362 -0.205 RESID 16 (L): 6.589 -0.100 -4.892 -1.102 0.480 0.328 RESID 17 (T): 5.470 0.830 -0.004 -4.347 1.426 0.471 RESID 18 (D): 3.259 0.060 -1.554 -1.690 -2.144 0.923 RESID 19 (E): 3.998 -0.324 -1.256 1.024 -0.124 0.924 RESID 20 (F): -3.550 0.389 -1.159 -4.338 1.373 -0.185 RESID 21 (E): -1.874 0.557 -0.522 -2.352 1.531 -1.068 RESID 22 (F): -3.444 0.030 3.216 -0.313 -1.096 0.652 RESID 23 (P): ----- -0.048 -4.866 0.083 0.137 ----- RESID 24 (I): 3.592 -0.327 -5.083 1.069 -0.380 -0.124 RESID 25 (G): 1.549 ----- 0.775 -0.474 ----- 0.392 RESID 26 (T): -0.167 -0.726 3.558 3.990 -0.961 0.304 RESID 27 (Y): -0.582 0.815 -1.865 -1.952 1.012 -0.257 RESID 28 (L): -2.398 0.127 -3.938 -0.002 1.682 0.885 RESID 29 (N): -0.011 0.193 0.925 1.573 1.038 -0.342 RESID 30 (Y): 3.435 0.105 0.051 -0.182 4.058 1.492 RESID 31 (E): -9.329 0.128 -1.334 -1.144 -0.380 0.155 RESID 32 (C): -1.711 0.650 -1.732 -4.226 9.666 1.047 RESID 33 (R): 0.218 ----- 2.555 2.667 -0.042 -0.098 RESID 34 (P): ----- 0.075 ----- 0.706 -0.872 ----- RESID 35 (G): 1.714 ----- 3.828 -1.254 ----- -0.168 RESID 36 (Y): -1.863 0.308 -1.956 -0.020 1.118 0.720 RESID 37 (S): -2.311 0.646 0.053 -3.472 2.183 1.584 RESID 38 (G): 4.141 ----- 2.084 0.620 ----- 0.408 RESID 39 (R): 1.961 0.123 0.551 1.819 -0.596 -0.044 RESID 40 (P): ----- 0.415 -2.099 1.112 0.236 ----- RESID 41 (F): 1.110 0.383 2.745 0.049 1.083 0.667 RESID 42 (S): -3.833 0.796 0.528 -1.953 2.046 -0.064 RESID 43 (I): -3.813 0.569 0.140 -0.406 1.038 0.927 RESID 44 (I): -3.412 0.189 -3.512 0.533 1.711 0.449 RESID 45 (C): -1.165 -0.530 -1.538 -4.895 14.751 -1.101 RESID 46 (L): 11.185 0.435 -5.087 -2.936 2.271 0.450 RESID 47 (K): -3.303 -0.313 -2.358 2.771 -1.280 -0.010 RESID 48 (N): -9.497 0.100 ----- -0.591 -0.818 -0.810 RESID 49 (S): 4.346 -0.154 ----- -0.333 -1.394 0.040 RESID 50 (V): -0.778 0.443 -0.329 -3.961 2.134 -1.024 RESID 51 (W): 7.730 0.291 -5.535 -0.675 -1.562 0.741 RESID 52 (T): 0.312 0.436 0.473 -3.233 1.472 0.722 RESID 53 (G): 1.125 ----- 1.735 0.447 ----- 0.728 RESID 54 (A): -1.235 0.079 -4.115 -0.263 0.590 0.267 RESID 55 (K): -1.529 -0.489 -3.666 1.429 0.163 0.043 RESID 56 (D): -2.258 -0.410 -3.010 -0.353 -0.652 -0.386 RESID 57 (R): -2.057 -0.125 -3.711 -1.986 1.627 -1.337 RESID 58 (C): 1.108 1.084 2.344 -3.992 14.534 0.287 RESID 59 (R): 2.407 0.300 -1.138 -0.358 -0.949 0.371 RESID 60 (R): 2.155 0.125 -2.377 3.383 -0.044 0.797 RESID 61 (K): 3.393 -0.317 -1.899 2.667 0.938 0.603 RESID 62 (S): -1.997 0.309 0.269 -0.583 1.753 0.129 RESID 63 (C): -1.969 -0.535 2.254 3.224 10.591 -0.063 RESID 64 (R): -2.353 -0.589 -0.909 1.334 -2.051 -0.091 RESID 65 (N): 2.350 -0.454 1.154 0.909 -0.960 -0.332 RESID 67 (P): ----- 0.143 -4.377 -1.989 0.443 ----- RESID 68 (D): 0.650 0.166 0.067 -1.230 -0.617 -0.046 RESID 69 (P): ----- -0.333 -4.990 -0.594 -1.459 ----- RESID 70 (V): 5.002 0.037 -6.373 -0.730 -0.881 -0.308 RESID 71 (N): 0.490 -0.559 0.504 1.337 -2.645 0.984 RESID 72 (G): -0.911 ----- 4.335 2.209 ----- -0.662 RESID 73 (M): -3.841 0.342 1.092 0.180 2.663 0.832 RESID 74 (V): 0.053 -0.245 2.121 0.208 0.216 0.718 RESID 75 (H): -2.261 -0.139 1.393 -1.052 -3.198 0.486 RESID 76 (V): 5.779 -0.221 -1.717 1.086 -1.030 0.357 RESID 77 (I): -0.952 0.289 -4.599 -1.183 0.911 -0.370 RESID 78 (K): 4.423 0.187 -4.283 -0.310 0.172 1.242 RESID 79 (G): 1.191 ----- 2.139 -0.355 ----- -0.464 RESID 80 (I): -7.257 0.940 -0.069 -0.960 2.788 -0.182 RESID 81 (Q): -5.480 0.076 -0.927 1.066 -1.897 -0.305 RESID 82 (F): -2.993 -0.270 -2.812 -1.483 0.702 -0.006 RESID 83 (G): 5.162 ----- 0.558 -0.196 ----- 1.068 RESID 84 (S): 2.369 -0.061 3.847 1.814 -1.269 1.000 RESID 85 (Q): -1.892 -0.016 -2.112 0.030 0.293 -0.223 RESID 86 (I): -1.046 -0.224 1.754 1.583 -0.955 0.425 RESID 87 (K): -3.272 0.294 -1.042 -0.556 1.907 -1.323 RESID 88 (Y): -6.344 0.449 -0.503 -0.379 5.206 -0.934 RESID 89 (S): -4.526 -0.548 3.017 0.912 1.827 1.141 RESID 90 (C): -7.746 1.222 -0.891 -5.872 14.555 0.588 RESID 91 (T): 10.858 -0.274 3.416 2.199 -1.465 1.912 RESID 92 (K): 2.182 -0.436 -4.585 3.140 0.309 -0.272 RESID 93 (G): -2.515 ----- 1.983 -0.180 ----- -0.089 RESID 94 (Y): 2.958 -0.155 1.072 1.513 0.555 0.574 RESID 95 (R): 1.545 0.186 1.199 -0.130 0.088 1.076 RESID 96 (L): 1.027 -0.001 -4.083 2.393 -1.127 -0.140 RESID 97 (I): 6.020 0.282 -2.771 -0.914 -0.096 1.227 RESID 98 (G): 9.407 ----- 3.105 -0.929 ----- 0.760 RESID 99 (S): 0.617 -0.073 0.417 0.694 0.472 0.262 RESID 100 (S): -5.131 0.022 0.791 -1.872 0.056 -0.101 RESID 101 (S): 0.682 -0.292 4.267 -0.067 -0.122 0.401 RESID 102 (A): -3.545 -0.274 -2.277 1.389 1.182 -0.446 RESID 103 (T): 0.140 -0.064 2.180 -0.040 0.388 0.143 RESID 104 (C): -0.985 -0.398 0.982 -1.923 12.830 -0.258 RESID 105 (I): 2.411 -0.107 0.630 1.461 0.626 0.270 RESID 106 (I): -3.988 -0.050 -3.948 0.727 3.202 -0.686 RESID 107 (S): -2.904 -0.207 -1.105 -1.321 -0.289 -1.087 RESID 108 (G): 9.004 ----- -0.482 1.369 ----- 1.259 RESID 109 (D): 5.613 0.176 -2.681 -2.153 0.231 0.510 RESID 110 (T): 3.535 0.180 3.231 -2.479 0.216 0.725 RESID 111 (V): -2.603 0.295 0.748 -1.765 0.832 -0.175 RESID 112 (I): -1.330 -0.160 0.189 0.605 1.437 0.181 RESID 113 (W): 0.508 0.149 -6.383 -0.303 -0.864 -1.086 RESID 114 (D): 4.541 -0.348 -2.058 0.788 -0.979 1.005 RESID 115 (Q): -3.956 0.512 -2.876 -2.979 2.938 -0.641 RESID 116 (E): -1.290 0.119 -3.063 -3.198 0.365 0.007 RESID 117 (T): 9.229 -0.815 5.174 1.677 0.016 0.591 RESID 118 (P): ----- 0.184 -0.592 -0.875 0.908 ----- RESID 119 (I): -7.125 -0.057 -0.435 -1.409 -1.229 -0.165 RESID 120 (C): -0.800 0.735 0.978 -4.928 12.087 0.040 RESID 121 (D): -0.656 0.775 -2.053 -2.921 2.949 0.278 DATA CS_STAT_INFO N RMS: 4.171 ppm Count: 110 Average Difference: -0.146 +/- 4.188 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 128 Average Difference: -0.060 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 2.754 ppm Count: 115 Average Difference: 0.722 +/- 2.669 ppm DATA CS_STAT_INFO CA RMS: 2.010 ppm Count: 118 Average Difference: 0.418 +/- 1.974 ppm DATA CS_STAT_INFO CB RMS: 3.954 ppm Count: 109 Average Difference: -1.311 +/- 3.748 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 110 Average Difference: -0.192 +/- 0.684 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.458 -0.491 RESID 2 (C): HA 4.527 4.527 4.733 -0.206 RESID 2 (C): C 174.023 174.023 175.394 -1.371 RESID 2 (C): CA 58.972 58.972 59.256 -0.284 RESID 2 (C): CB 45.059 45.059 27.785 17.274 RESID 2 (C): H 9.327 9.327 8.430 0.897 RESID 3 (N): N 119.722 119.722 115.438 4.284 RESID 3 (N): HA 5.249 5.249 4.362 0.887 RESID 3 (N): C 175.027 175.027 174.608 0.419 RESID 3 (N): CA 52.513 52.513 53.767 -1.254 RESID 3 (N): CB 39.643 39.643 37.248 2.395 RESID 3 (N): H 8.686 8.686 8.549 0.137 RESID 4 (A): N 122.403 122.403 119.271 3.132 RESID 4 (A): HA 4.429 4.429 4.658 -0.229 RESID 4 (A): C 173.517 173.517 175.838 -2.321 RESID 4 (A): CA 51.813 51.813 52.416 -0.603 RESID 4 (A): CB 16.987 16.987 18.430 -1.443 RESID 4 (A): H 8.401 8.401 7.973 0.428 RESID 5 (P): HA 3.908 3.908 4.314 -0.406 RESID 5 (P): C 172.806 172.806 176.544 -3.738 RESID 5 (P): CA 62.451 62.451 64.179 -1.728 RESID 5 (P): CB 31.552 31.552 31.925 -0.374 RESID 6 (E): N 121.296 121.296 116.803 4.493 RESID 6 (E): HA 4.191 4.191 4.541 -0.350 RESID 6 (E): C 172.835 172.835 174.721 -1.886 RESID 6 (E): CA 56.175 56.175 55.465 0.710 RESID 6 (E): CB 29.964 29.964 29.650 0.314 RESID 6 (E): H 8.443 8.443 8.175 0.268 RESID 7 (W): N 124.746 124.746 122.904 1.842 RESID 7 (W): HA 3.932 3.932 4.738 -0.806 RESID 7 (W): C 174.236 174.236 174.590 -0.354 RESID 7 (W): CA 59.912 59.912 57.632 2.280 RESID 7 (W): CB 29.033 29.033 29.852 -0.819 RESID 7 (W): H 8.674 8.674 8.481 0.193 RESID 8 (L): N 125.782 125.782 131.534 -5.752 RESID 8 (L): HA 4.556 4.556 4.232 0.324 RESID 8 (L): CA 49.965 49.965 50.004 -0.039 RESID 8 (L): CB 42.893 42.893 43.420 -0.527 RESID 8 (L): H 7.922 7.922 7.840 0.082 RESID 9 (P): HA 3.598 3.598 3.788 -0.190 RESID 9 (P): C 172.961 172.961 176.426 -3.465 RESID 9 (P): CA 63.540 63.540 63.981 -0.441 RESID 9 (P): CB 31.437 31.437 31.454 -0.017 RESID 10 (F): N 106.863 106.863 111.819 -4.956 RESID 10 (F): HA 3.609 3.609 4.646 -1.037 RESID 10 (F): C 175.535 175.535 174.608 0.927 RESID 10 (F): CA 53.857 53.857 54.602 -0.745 RESID 10 (F): CB 40.775 40.775 37.463 3.312 RESID 10 (F): H 5.588 5.588 6.469 -0.881 RESID 11 (A): N 121.214 121.214 124.218 -3.004 RESID 11 (A): HA 5.143 5.143 4.738 0.405 RESID 11 (A): C 175.918 175.918 177.143 -1.225 RESID 11 (A): CA 51.868 51.868 51.252 0.617 RESID 11 (A): CB 24.730 24.730 20.277 4.452 RESID 11 (A): H 6.349 6.349 7.031 -0.682 RESID 12 (R): N 117.160 117.160 122.290 -5.130 RESID 12 (R): HA 4.697 4.697 4.737 -0.040 RESID 12 (R): C 178.499 178.499 173.754 4.745 RESID 12 (R): CB 30.865 30.865 28.916 1.949 RESID 12 (R): H 9.219 9.219 8.409 0.810 RESID 13 (P): HA 3.669 3.669 4.478 -0.809 RESID 13 (P): C 171.555 171.555 177.499 -5.944 RESID 13 (P): CA 61.381 61.381 62.204 -0.823 RESID 13 (P): CB 31.548 31.548 31.892 -0.344 RESID 14 (T): N 112.823 112.823 112.128 0.695 RESID 14 (T): HA 3.905 3.905 4.256 -0.351 RESID 14 (T): C 174.364 174.364 175.006 -0.642 RESID 14 (T): CA 63.180 63.180 62.945 0.235 RESID 14 (T): CB 68.154 68.154 68.878 -0.724 RESID 14 (T): H 8.062 8.062 8.168 -0.106 RESID 15 (Q): N 119.736 119.736 118.845 0.891 RESID 15 (Q): HA 4.501 4.501 4.485 0.016 RESID 15 (Q): C 174.815 174.815 176.750 -1.935 RESID 15 (Q): CA 54.367 54.367 57.057 -2.690 RESID 15 (Q): CB 31.116 31.116 28.859 2.257 RESID 15 (Q): H 7.758 7.758 7.840 -0.082 RESID 16 (L): N 124.583 124.583 122.436 2.147 RESID 16 (L): HA 4.361 4.361 4.140 0.221 RESID 16 (L): C 172.167 172.167 178.447 -6.280 RESID 16 (L): CA 55.297 55.297 57.703 -2.406 RESID 16 (L): CB 42.034 42.034 41.645 0.389 RESID 16 (L): H 8.458 8.458 8.116 0.342 RESID 17 (T): N 116.730 116.730 111.761 4.969 RESID 17 (T): HA 4.633 4.633 3.859 0.774 RESID 17 (T): C 175.703 175.703 174.922 0.781 RESID 17 (T): CA 60.358 60.358 65.327 -4.969 RESID 17 (T): CB 70.110 70.110 68.562 1.548 RESID 17 (T): H 8.325 8.325 7.904 0.421 RESID 18 (D): N 122.839 122.839 117.653 5.186 RESID 18 (D): HA 4.742 4.742 4.786 -0.044 RESID 18 (D): C 173.642 173.642 174.904 -1.262 RESID 18 (D): CA 53.213 53.213 54.013 -0.800 RESID 18 (D): CB 39.922 39.922 42.595 -2.673 RESID 18 (D): H 8.487 8.487 7.544 0.943 RESID 19 (E): N 120.523 120.523 118.850 1.673 RESID 19 (E): HA 4.073 4.073 4.490 -0.417 RESID 19 (E): C 174.249 174.249 175.114 -0.865 RESID 19 (E): CA 56.150 56.150 55.282 0.868 RESID 19 (E): CB 29.343 29.343 30.038 -0.695 RESID 19 (E): H 7.931 7.931 7.271 0.660 RESID 20 (F): N 118.500 118.500 120.017 -1.517 RESID 20 (F): HA 4.746 4.746 4.707 0.039 RESID 20 (F): C 174.885 174.885 175.189 -0.304 RESID 20 (F): CA 57.514 57.514 58.922 -1.408 RESID 20 (F): CB 40.483 40.483 40.004 0.479 RESID 20 (F): H 8.279 8.279 8.404 -0.125 RESID 21 (E): N 117.080 117.080 118.836 -1.756 RESID 21 (E): HA 5.010 5.010 4.674 0.336 RESID 21 (E): C 174.900 174.900 174.825 0.075 RESID 21 (E): CA 54.273 54.273 55.944 -1.671 RESID 21 (E): CB 31.373 31.373 31.510 -0.137 RESID 21 (E): H 7.022 7.022 7.767 -0.745 RESID 22 (F): N 119.655 119.655 121.746 -2.091 RESID 22 (F): HA 4.969 4.969 4.851 0.118 RESID 22 (F): C 176.708 176.708 172.950 3.758 RESID 22 (F): CA 54.776 54.776 55.539 -0.763 RESID 22 (F): CB 41.746 41.746 43.020 -1.274 RESID 22 (F): H 8.974 8.974 8.472 0.502 RESID 23 (P): HA 4.588 4.588 4.706 -0.118 RESID 23 (P): C 171.163 171.163 176.910 -5.747 RESID 23 (P): CA 62.417 62.417 62.396 0.021 RESID 23 (P): CB 32.655 32.655 32.397 0.258 RESID 24 (I): N 123.238 123.238 120.564 2.674 RESID 24 (I): HA 3.410 3.410 3.696 -0.286 RESID 24 (I): C 172.283 172.283 177.726 -5.443 RESID 24 (I): CA 64.046 64.046 62.951 1.095 RESID 24 (I): CB 37.449 37.449 37.365 0.084 RESID 24 (I): H 8.199 8.199 8.501 -0.302 RESID 25 (G): N 115.962 115.962 114.554 1.408 RESID 25 (G): C 174.927 174.927 174.147 0.780 RESID 25 (G): CA 44.423 44.423 44.911 -0.488 RESID 25 (G): H 9.061 9.061 8.673 0.388 RESID 26 (T): N 117.152 117.152 117.651 -0.499 RESID 26 (T): HA 4.081 4.081 4.623 -0.542 RESID 26 (T): C 176.723 176.723 173.432 3.291 RESID 26 (T): CA 65.711 65.711 61.658 4.053 RESID 26 (T): CB 70.084 70.084 70.474 -0.390 RESID 26 (T): H 7.704 7.704 7.332 0.372 RESID 27 (Y): N 125.094 125.094 126.157 -1.063 RESID 27 (Y): HA 5.792 5.792 4.796 0.996 RESID 27 (Y): C 173.835 173.835 175.414 -1.579 RESID 27 (Y): CA 55.863 55.863 58.031 -2.168 RESID 27 (Y): CB 40.876 40.876 39.520 1.356 RESID 27 (Y): H 8.542 8.542 8.870 -0.328 RESID 28 (L): N 120.714 120.714 124.931 -4.217 RESID 28 (L): HA 4.784 4.784 4.708 0.076 RESID 28 (L): C 172.808 172.808 175.977 -3.169 RESID 28 (L): CA 53.183 53.183 53.365 -0.182 RESID 28 (L): CB 45.938 45.938 44.695 1.243 RESID 28 (L): H 9.000 9.000 8.523 0.477 RESID 29 (N): N 121.617 121.617 122.253 -0.636 RESID 29 (N): HA 4.900 4.900 4.864 0.036 RESID 29 (N): C 174.783 174.783 173.872 0.911 RESID 29 (N): CA 54.232 54.232 52.590 1.642 RESID 29 (N): CB 39.191 39.191 38.827 0.364 RESID 29 (N): H 8.544 8.544 8.871 -0.327 RESID 30 (Y): N 126.738 126.738 124.878 1.860 RESID 30 (Y): HA 4.686 4.686 4.560 0.126 RESID 30 (Y): C 174.911 174.911 174.480 0.431 RESID 30 (Y): CA 56.901 56.901 57.294 -0.393 RESID 30 (Y): CB 44.842 44.842 40.790 4.052 RESID 30 (Y): H 9.324 9.324 7.960 1.364 RESID 31 (E): N 114.116 114.116 120.955 -6.839 RESID 31 (E): HA 4.710 4.710 4.631 0.079 RESID 31 (E): C 173.694 173.694 174.366 -0.672 RESID 31 (E): CA 53.119 53.119 55.026 -1.907 RESID 31 (E): CB 32.626 32.626 33.310 -0.684 RESID 31 (E): H 8.553 8.553 8.195 0.358 RESID 32 (C): N 121.086 121.086 120.162 0.924 RESID 32 (C): HA 5.051 5.051 5.291 -0.240 RESID 32 (C): C 173.553 173.553 175.835 -2.282 RESID 32 (C): CA 54.480 54.480 57.825 -3.345 RESID 32 (C): CB 37.487 37.487 28.325 9.162 RESID 32 (C): H 9.784 9.784 8.525 1.259 RESID 33 (R): N 123.418 123.418 124.109 -0.691 RESID 33 (R): C 176.822 176.822 174.533 2.289 RESID 33 (R): CA 56.311 56.311 53.479 2.832 RESID 33 (R): CB 29.343 29.343 27.956 1.387 RESID 33 (R): H 7.898 7.898 8.397 -0.499 RESID 34 (P): HA 4.380 4.380 4.396 -0.016 RESID 34 (P): CA 64.055 64.055 63.861 0.194 RESID 34 (P): CB 31.335 31.335 31.506 -0.171 RESID 35 (G): N 111.039 111.039 108.657 2.382 RESID 35 (G): C 177.546 177.546 173.104 4.442 RESID 35 (G): CA 43.899 43.899 44.824 -0.925 RESID 35 (G): H 8.378 8.378 8.553 -0.175 RESID 36 (Y): N 116.682 116.682 119.003 -2.321 RESID 36 (Y): HA 5.021 5.021 5.101 -0.080 RESID 36 (Y): C 174.005 174.005 175.672 -1.667 RESID 36 (Y): CA 56.495 56.495 55.672 0.823 RESID 36 (Y): CB 40.981 40.981 41.393 -0.412 RESID 36 (Y): H 8.175 8.175 7.314 0.861 RESID 37 (S): N 115.855 115.855 117.218 -1.363 RESID 37 (S): HA 4.819 4.819 4.673 0.146 RESID 37 (S): C 175.442 175.442 174.422 1.020 RESID 37 (S): CA 56.534 56.534 57.990 -1.456 RESID 37 (S): CB 65.642 65.642 64.358 1.284 RESID 37 (S): H 9.711 9.711 8.935 0.776 RESID 38 (G): N 113.435 113.435 107.662 5.773 RESID 38 (G): C 175.876 175.876 172.710 3.166 RESID 38 (G): CA 45.268 45.268 44.828 0.440 RESID 38 (G): H 8.288 8.288 8.175 0.114 RESID 39 (R): N 124.199 124.199 120.672 3.527 RESID 39 (R): HA 4.739 4.739 4.866 -0.127 RESID 39 (R): C 175.413 175.413 173.792 1.621 RESID 39 (R): CA 54.740 54.740 52.733 2.007 RESID 39 (R): CB 29.634 29.634 32.499 -2.865 RESID 39 (R): H 8.350 8.350 8.178 0.172 RESID 40 (P): HA 4.658 4.658 4.629 0.029 RESID 40 (P): C 173.702 173.702 175.209 -1.507 RESID 40 (P): CA 64.470 64.470 62.822 1.648 RESID 40 (P): CB 32.188 32.188 31.322 0.866 RESID 41 (F): N 118.388 118.388 122.266 -3.878 RESID 41 (F): HA 5.163 5.163 4.678 0.485 RESID 41 (F): C 176.886 176.886 174.945 1.941 RESID 41 (F): CA 55.566 55.566 56.609 -1.043 RESID 41 (F): CB 41.264 41.264 43.097 -1.833 RESID 41 (F): H 8.017 8.017 7.884 0.133 RESID 42 (S): N 114.056 114.056 116.756 -2.700 RESID 42 (S): HA 5.771 5.771 5.377 0.394 RESID 42 (S): C 174.978 174.978 174.559 0.419 RESID 42 (S): CA 56.668 56.668 58.395 -1.726 RESID 42 (S): CB 66.152 66.152 63.935 2.217 RESID 42 (S): H 8.540 8.540 8.490 0.050 RESID 43 (I): N 115.669 115.669 118.840 -3.171 RESID 43 (I): HA 5.065 5.065 4.541 0.524 RESID 43 (I): C 174.535 174.535 174.656 -0.121 RESID 43 (I): CA 60.044 60.044 60.071 -0.027 RESID 43 (I): CB 40.355 40.355 39.299 1.056 RESID 43 (I): H 8.637 8.637 8.056 0.581 RESID 44 (I): N 120.215 120.215 125.342 -5.127 RESID 44 (I): HA 5.286 5.286 5.104 0.182 RESID 44 (I): C 174.033 174.033 176.739 -2.706 RESID 44 (I): CA 59.656 59.656 58.771 0.885 RESID 44 (I): CB 42.330 42.330 40.458 1.872 RESID 44 (I): H 8.687 8.687 8.231 0.456 RESID 45 (C): N 126.257 126.257 126.948 -0.691 RESID 45 (C): HA 3.752 3.752 4.056 -0.304 RESID 45 (C): C 174.946 174.946 175.909 -0.963 RESID 45 (C): CA 55.066 55.066 60.033 -4.967 RESID 45 (C): CB 38.611 38.611 23.774 14.837 RESID 45 (C): H 7.993 7.993 8.674 -0.681 RESID 46 (L): N 132.514 132.514 124.656 7.858 RESID 46 (L): HA 4.416 4.416 4.320 0.096 RESID 46 (L): C 172.195 172.195 176.930 -4.735 RESID 46 (L): CA 54.344 54.344 55.738 -1.394 RESID 46 (L): CB 44.204 44.204 42.670 1.534 RESID 46 (L): H 8.826 8.826 8.245 0.582 RESID 47 (K): N 115.254 115.254 120.536 -5.282 RESID 47 (K): HA 3.988 3.988 4.174 -0.186 RESID 47 (K): C 173.781 173.781 176.436 -2.655 RESID 47 (K): CA 57.983 57.983 57.056 0.927 RESID 47 (K): CB 31.208 31.208 32.708 -1.500 RESID 47 (K): H 7.949 7.949 7.566 0.383 RESID 48 (N): N 115.283 115.283 123.057 -7.774 RESID 48 (N): HA 4.536 4.536 4.430 0.106 RESID 48 (N): CA 53.540 53.540 54.033 -0.493 RESID 48 (N): CB 36.372 36.372 36.819 -0.447 RESID 48 (N): H 8.432 8.432 9.263 -0.831 RESID 49 (S): N 110.595 110.595 106.971 3.624 RESID 49 (S): HA 3.969 3.969 3.882 0.087 RESID 49 (S): CA 59.790 59.790 59.985 -0.195 RESID 49 (S): CB 60.870 60.870 62.334 -1.464 RESID 49 (S): H 8.457 8.457 8.078 0.379 RESID 50 (V): N 117.680 117.680 118.006 -0.326 RESID 50 (V): HA 4.333 4.333 3.939 0.394 RESID 50 (V): C 175.347 175.347 176.052 -0.705 RESID 50 (V): CA 59.884 59.884 63.876 -3.992 RESID 50 (V): CB 34.837 34.837 32.805 2.032 RESID 50 (V): H 6.840 6.840 7.791 -0.951 RESID 51 (W): N 123.510 123.510 115.724 7.786 RESID 51 (W): HA 5.322 5.322 5.097 0.225 RESID 51 (W): C 170.736 170.736 177.842 -7.106 RESID 51 (W): CA 55.937 55.937 56.669 -0.731 RESID 51 (W): CB 30.791 30.791 32.276 -1.485 RESID 51 (W): H 8.310 8.310 7.512 0.798 RESID 52 (T): N 115.962 115.962 113.622 2.340 RESID 52 (T): HA 4.656 4.656 4.099 0.557 RESID 52 (T): C 175.780 175.780 175.611 0.169 RESID 52 (T): CA 61.376 61.376 64.684 -3.308 RESID 52 (T): CB 70.723 70.723 69.097 1.626 RESID 52 (T): H 9.026 9.026 8.596 0.430 RESID 53 (G): N 108.521 108.521 105.870 2.651 RESID 53 (G): C 174.881 174.881 173.746 1.135 RESID 53 (G): CA 45.344 45.344 44.786 0.558 RESID 53 (G): H 8.292 8.292 7.821 0.471 RESID 54 (A): N 121.857 121.857 123.514 -1.657 RESID 54 (A): HA 4.153 4.153 3.838 0.315 RESID 54 (A): C 172.786 172.786 176.622 -3.836 RESID 54 (A): CA 51.697 51.697 52.648 -0.951 RESID 54 (A): CB 19.714 19.714 17.498 2.216 RESID 54 (A): H 8.443 8.443 7.908 0.535 RESID 55 (K): N 118.318 118.318 119.628 -1.310 RESID 55 (K): HA 3.744 3.744 4.179 -0.435 RESID 55 (K): C 172.519 172.519 176.742 -4.223 RESID 55 (K): CA 57.944 57.944 55.834 2.110 RESID 55 (K): CB 32.632 32.632 33.108 -0.476 RESID 55 (K): H 7.612 7.612 7.767 -0.155 RESID 56 (D): N 119.214 119.214 123.587 -4.373 RESID 56 (D): HA 4.117 4.117 4.483 -0.366 RESID 56 (D): C 173.700 173.700 176.574 -2.874 RESID 56 (D): CA 55.384 55.384 55.143 0.241 RESID 56 (D): CB 39.170 39.170 40.329 -1.159 RESID 56 (D): H 8.555 8.555 8.857 -0.302 RESID 57 (R): N 116.006 116.006 117.361 -1.355 RESID 57 (R): HA 3.880 3.880 4.138 -0.258 RESID 57 (R): C 171.638 171.638 176.266 -4.628 RESID 57 (R): CA 55.927 55.927 57.653 -1.726 RESID 57 (R): CB 32.157 32.157 30.291 1.866 RESID 57 (R): H 7.352 7.352 8.753 -1.401 RESID 58 (C): N 115.000 115.000 114.158 0.842 RESID 58 (C): HA 5.574 5.574 5.606 -0.032 RESID 58 (C): C 175.576 175.576 174.361 1.215 RESID 58 (C): CA 52.852 52.852 57.209 -4.357 RESID 58 (C): CB 43.576 43.576 29.589 13.987 RESID 58 (C): H 7.587 7.587 7.514 0.073 RESID 59 (R): N 123.440 123.440 121.511 1.929 RESID 59 (R): HA 4.760 4.760 4.727 0.033 RESID 59 (R): C 173.566 173.566 175.410 -1.844 RESID 59 (R): CA 54.239 54.239 54.588 -0.349 RESID 59 (R): CB 32.802 32.802 34.268 -1.466 RESID 59 (R): H 8.984 8.984 9.087 -0.103 RESID 60 (R): N 125.644 125.644 122.588 3.056 RESID 60 (R): HA 3.651 3.651 4.207 -0.556 RESID 60 (R): C 172.119 172.119 175.337 -3.218 RESID 60 (R): CA 58.298 58.298 55.105 3.193 RESID 60 (R): CB 31.268 31.268 31.520 -0.252 RESID 60 (R): H 9.163 9.163 8.489 0.674 RESID 61 (K): N 124.217 124.217 120.781 3.436 RESID 61 (K): HA 4.117 4.117 4.510 -0.393 RESID 61 (K): C 173.791 173.791 176.361 -2.570 RESID 61 (K): CA 57.198 57.198 54.795 2.403 RESID 61 (K): CB 35.214 35.214 34.818 0.396 RESID 61 (K): H 8.601 8.601 8.185 0.416 RESID 62 (S): N 114.120 114.120 114.896 -0.776 RESID 62 (S): HA 4.765 4.765 4.391 0.374 RESID 62 (S): C 175.019 175.019 174.315 0.704 RESID 62 (S): CA 58.227 58.227 58.413 -0.186 RESID 62 (S): CB 65.387 65.387 63.917 1.470 RESID 62 (S): H 8.494 8.494 8.308 0.186 RESID 63 (C): N 122.858 122.858 120.565 2.293 RESID 63 (C): HA 4.068 4.068 4.652 -0.584 RESID 63 (C): C 176.076 176.076 174.473 1.603 RESID 63 (C): CA 61.267 61.267 58.495 2.772 RESID 63 (C): CB 40.768 40.768 29.571 11.197 RESID 63 (C): H 8.359 8.359 8.301 0.058 RESID 64 (R): N 118.145 118.145 120.003 -1.858 RESID 64 (R): HA 4.166 4.166 4.822 -0.656 RESID 64 (R): C 173.077 173.077 173.945 -0.868 RESID 64 (R): CA 55.980 55.980 55.202 0.778 RESID 64 (R): CB 30.459 30.459 32.526 -2.067 RESID 64 (R): H 8.496 8.496 8.829 -0.333 RESID 65 (N): N 122.302 122.302 118.589 3.713 RESID 65 (N): HA 4.734 4.734 5.167 -0.433 RESID 65 (N): C 175.117 175.117 173.993 1.124 RESID 65 (N): CA 52.112 52.112 51.015 1.097 RESID 65 (N): CB 38.367 38.367 39.517 -1.150 RESID 65 (N): H 8.691 8.691 8.955 -0.264 RESID 67 (P): HA 4.483 4.483 4.384 0.099 RESID 67 (P): C 172.228 172.228 175.930 -3.702 RESID 67 (P): CA 61.666 61.666 63.212 -1.546 RESID 67 (P): CB 32.487 32.487 31.875 0.612 RESID 68 (D): N 118.184 118.184 119.836 -1.652 RESID 68 (D): HA 4.642 4.642 4.465 0.177 RESID 68 (D): C 173.951 173.951 175.327 -1.376 RESID 68 (D): CA 53.179 53.179 54.007 -0.828 RESID 68 (D): CB 40.499 40.499 40.194 0.305 RESID 68 (D): H 8.201 8.201 7.598 0.603 RESID 69 (P): HA 4.236 4.236 4.375 -0.139 RESID 69 (P): C 172.350 172.350 177.267 -4.917 RESID 69 (P): CA 61.911 61.911 62.650 -0.739 RESID 69 (P): CB 31.235 31.235 33.034 -1.799 RESID 70 (V): N 125.745 125.745 120.571 5.174 RESID 70 (V): HA 3.659 3.659 3.694 -0.035 RESID 70 (V): C 171.231 171.231 177.319 -6.088 RESID 70 (V): CA 64.664 64.664 65.414 -0.750 RESID 70 (V): CB 30.851 30.851 31.684 -0.833 RESID 70 (V): H 8.251 8.251 8.395 -0.144 RESID 71 (N): N 119.702 119.702 119.010 0.692 RESID 71 (N): HA 4.001 4.001 4.556 -0.555 RESID 71 (N): C 176.167 176.167 175.774 0.393 RESID 71 (N): CA 55.520 55.520 54.665 0.855 RESID 71 (N): CB 36.242 36.242 39.395 -3.153 RESID 71 (N): H 8.994 8.994 7.702 1.292 RESID 72 (G): N 104.254 104.254 106.659 -2.405 RESID 72 (G): C 177.732 177.732 173.667 4.065 RESID 72 (G): CA 47.098 47.098 44.757 2.341 RESID 72 (G): H 7.637 7.637 8.354 -0.717 RESID 73 (M): N 116.529 116.529 121.135 -4.606 RESID 73 (M): HA 4.887 4.887 4.790 0.097 RESID 73 (M): C 175.128 175.128 174.056 1.072 RESID 73 (M): CA 54.890 54.890 54.846 0.044 RESID 73 (M): CB 36.837 36.837 33.049 3.788 RESID 73 (M): H 8.819 8.819 7.693 1.126 RESID 74 (V): N 122.511 122.511 122.401 0.110 RESID 74 (V): HA 4.603 4.603 5.095 -0.492 RESID 74 (V): C 176.573 176.573 174.606 1.967 RESID 74 (V): CA 59.009 59.009 58.744 0.265 RESID 74 (V): CB 34.502 34.502 34.397 0.105 RESID 74 (V): H 8.796 8.796 8.182 0.614 RESID 75 (H): N 125.200 125.200 126.886 -1.686 RESID 75 (H): HA 4.714 4.714 4.842 -0.128 RESID 75 (H): C 175.500 175.500 173.395 2.105 RESID 75 (H): CA 53.685 53.685 54.428 -0.743 RESID 75 (H): CB 29.008 29.008 33.056 -4.048 RESID 75 (H): H 8.977 8.977 8.155 0.822 RESID 76 (V): N 127.456 127.456 123.149 4.307 RESID 76 (V): HA 4.172 4.172 4.256 -0.084 RESID 76 (V): C 173.257 173.257 175.081 -1.824 RESID 76 (V): CA 62.198 62.198 60.969 1.229 RESID 76 (V): CB 31.340 31.340 33.328 -1.988 RESID 76 (V): H 8.926 8.926 8.489 0.437 RESID 77 (I): N 126.756 126.756 129.639 -2.883 RESID 77 (I): HA 4.151 4.151 3.873 0.278 RESID 77 (I): C 172.744 172.744 177.261 -4.517 RESID 77 (I): CA 62.934 62.934 64.159 -1.225 RESID 77 (I): CB 39.172 39.172 38.213 0.959 RESID 77 (I): H 7.978 7.978 8.546 -0.568 RESID 78 (K): N 123.427 123.427 117.882 5.545 RESID 78 (K): HA 4.577 4.577 4.421 0.156 RESID 78 (K): C 172.800 172.800 177.282 -4.482 RESID 78 (K): CA 55.383 55.383 54.954 0.429 RESID 78 (K): CB 32.852 32.852 33.087 -0.235 RESID 78 (K): H 9.415 9.415 8.412 1.003 RESID 79 (G): N 108.777 108.777 105.706 3.071 RESID 79 (G): C 176.221 176.221 174.193 2.028 RESID 79 (G): CA 44.882 44.882 45.175 -0.293 RESID 79 (G): H 7.857 7.857 8.396 -0.539 RESID 80 (I): N 109.131 109.131 115.786 -6.655 RESID 80 (I): HA 4.958 4.958 4.006 0.952 RESID 80 (I): C 174.883 174.883 174.049 0.834 RESID 80 (I): CA 60.657 60.657 61.457 -0.800 RESID 80 (I): CB 38.711 38.711 35.763 2.949 RESID 80 (I): H 8.076 8.076 7.910 0.166 RESID 81 (Q): N 116.732 116.732 119.351 -2.619 RESID 81 (Q): HA 4.666 4.666 4.708 -0.042 RESID 81 (Q): C 172.989 172.989 173.972 -0.983 RESID 81 (Q): CA 55.501 55.501 54.264 1.237 RESID 81 (Q): CB 30.674 30.674 33.262 -2.588 RESID 81 (Q): H 7.682 7.682 8.514 -0.832 RESID 82 (F): N 119.773 119.773 121.309 -1.536 RESID 82 (F): HA 3.880 3.880 4.043 -0.163 RESID 82 (F): C 173.680 173.680 176.421 -2.741 RESID 82 (F): CA 58.685 58.685 59.630 -0.945 RESID 82 (F): CB 40.119 40.119 39.275 0.844 RESID 82 (F): H 8.615 8.615 8.626 -0.011 RESID 83 (G): N 119.507 119.507 115.735 3.772 RESID 83 (G): C 174.662 174.662 174.096 0.566 RESID 83 (G): CA 44.491 44.491 44.594 -0.103 RESID 83 (G): H 9.086 9.086 8.304 0.782 RESID 84 (S): N 118.128 118.128 117.536 0.592 RESID 84 (S): HA 4.415 4.415 4.493 -0.078 RESID 84 (S): C 177.247 177.247 173.391 3.856 RESID 84 (S): CA 60.111 60.111 59.181 0.930 RESID 84 (S): CB 64.281 64.281 64.522 -0.241 RESID 84 (S): H 8.573 8.573 7.696 0.877 RESID 85 (Q): N 119.913 119.913 122.871 -2.958 RESID 85 (Q): HA 5.819 5.819 5.858 -0.039 RESID 85 (Q): C 172.795 172.795 174.862 -2.067 RESID 85 (Q): CA 54.165 54.165 54.151 0.014 RESID 85 (Q): CB 32.744 32.744 32.693 0.051 RESID 85 (Q): H 8.211 8.211 8.513 -0.302 RESID 86 (I): N 119.724 119.724 118.930 0.794 RESID 86 (I): HA 4.757 4.757 5.176 -0.419 RESID 86 (I): C 174.969 174.969 173.770 1.199 RESID 86 (I): CA 59.827 59.827 58.475 1.352 RESID 86 (I): CB 40.794 40.794 41.828 -1.034 RESID 86 (I): H 9.215 9.215 8.796 0.419 RESID 87 (K): N 117.135 117.135 120.013 -2.878 RESID 87 (K): HA 5.235 5.235 5.318 -0.083 RESID 87 (K): C 174.599 174.599 175.248 -0.649 RESID 87 (K): CA 53.713 53.713 53.875 -0.162 RESID 87 (K): CB 36.827 36.827 35.303 1.524 RESID 87 (K): H 7.600 7.600 8.404 -0.804 RESID 88 (Y): N 119.004 119.004 122.964 -3.960 RESID 88 (Y): HA 5.422 5.422 5.072 0.350 RESID 88 (Y): C 174.407 174.407 175.090 -0.683 RESID 88 (Y): CA 56.935 56.935 57.451 -0.516 RESID 88 (Y): CB 43.959 43.959 41.378 2.581 RESID 88 (Y): H 8.601 8.601 9.332 -0.731 RESID 89 (S): N 113.228 113.228 117.040 -3.812 RESID 89 (S): HA 4.668 4.668 5.238 -0.570 RESID 89 (S): C 177.136 177.136 173.258 3.878 RESID 89 (S): CA 57.291 57.291 55.667 1.624 RESID 89 (S): CB 66.534 66.534 65.813 0.721 RESID 89 (S): H 9.007 9.007 9.125 -0.118 RESID 90 (C): N 116.009 116.009 121.198 -5.189 RESID 90 (C): HA 5.421 5.421 4.382 1.039 RESID 90 (C): C 173.812 173.812 173.410 0.402 RESID 90 (C): CA 53.084 53.084 57.877 -4.793 RESID 90 (C): CB 41.404 41.404 28.555 12.849 RESID 90 (C): H 8.806 8.806 8.415 0.391 RESID 91 (T): N 120.813 120.813 112.514 8.299 RESID 91 (T): HA 3.994 3.994 4.410 -0.416 RESID 91 (T): C 176.445 176.445 174.389 2.056 RESID 91 (T): CA 63.440 63.440 61.158 2.282 RESID 91 (T): CB 69.608 69.608 72.064 -2.456 RESID 91 (T): H 8.737 8.737 6.530 2.207 RESID 92 (K): N 124.963 124.963 122.979 1.984 RESID 92 (K): HA 4.104 4.104 4.175 -0.071 RESID 92 (K): C 172.310 172.310 177.987 -5.677 RESID 92 (K): CA 58.887 58.887 58.203 0.684 RESID 92 (K): CB 32.139 32.139 32.584 -0.445 RESID 92 (K): H 8.325 8.325 8.497 -0.172 RESID 93 (G): N 113.608 113.608 108.593 5.015 RESID 93 (G): C 175.127 175.127 173.093 2.034 RESID 93 (G): CA 44.711 44.711 44.465 0.246 RESID 93 (G): H 8.827 8.827 8.101 0.726 RESID 94 (Y): N 119.900 119.900 119.740 0.160 RESID 94 (Y): HA 4.642 4.642 4.928 -0.286 RESID 94 (Y): C 174.548 174.548 173.320 1.228 RESID 94 (Y): CA 57.158 57.158 55.665 1.493 RESID 94 (Y): CB 40.194 40.194 40.109 0.085 RESID 94 (Y): H 8.281 8.281 7.545 0.736 RESID 95 (R): N 122.431 122.431 121.621 0.810 RESID 95 (R): HA 4.528 4.528 4.101 0.427 RESID 95 (R): C 175.179 175.179 174.029 1.150 RESID 95 (R): CA 54.553 54.553 54.502 0.051 RESID 95 (R): CB 32.201 32.201 32.970 -0.769 RESID 95 (R): H 9.608 9.608 8.400 1.208 RESID 96 (L): N 125.652 125.652 125.921 -0.269 RESID 96 (L): HA 4.662 4.662 4.553 0.110 RESID 96 (L): C 172.420 172.420 176.486 -4.066 RESID 96 (L): CA 56.503 56.503 54.236 2.267 RESID 96 (L): CB 42.806 42.806 43.462 -0.656 RESID 96 (L): H 8.231 8.231 8.285 -0.054 RESID 97 (I): N 131.597 131.597 126.503 5.094 RESID 97 (I): HA 4.240 4.240 3.922 0.318 RESID 97 (I): C 174.158 174.158 176.907 -2.749 RESID 97 (I): CA 61.169 61.169 62.572 -1.403 RESID 97 (I): CB 37.803 37.803 37.767 0.036 RESID 97 (I): H 9.661 9.661 8.493 1.168 RESID 98 (G): N 116.731 116.731 108.080 8.651 RESID 98 (G): C 176.923 176.923 174.061 2.862 RESID 98 (G): CA 43.064 43.064 44.218 -1.153 RESID 98 (G): H 8.465 8.465 7.864 0.601 RESID 99 (S): N 116.632 116.632 116.642 -0.010 RESID 99 (S): HA 4.509 4.509 4.492 0.017 RESID 99 (S): C 175.013 175.013 174.174 0.839 RESID 99 (S): CA 58.328 58.328 58.334 -0.006 RESID 99 (S): CB 63.996 63.996 63.065 0.931 RESID 99 (S): H 8.759 8.759 8.511 0.248 RESID 100 (S): N 116.696 116.696 118.570 -1.874 RESID 100 (S): HA 4.447 4.447 4.400 0.047 RESID 100 (S): C 175.403 175.403 174.540 0.863 RESID 100 (S): CA 59.209 59.209 59.935 -0.726 RESID 100 (S): CB 64.035 64.035 63.660 0.375 RESID 100 (S): H 8.617 8.617 8.673 -0.056 RESID 101 (S): N 115.247 115.247 112.271 2.976 RESID 101 (S): HA 5.346 5.346 5.619 -0.273 RESID 101 (S): C 176.888 176.888 172.888 4.000 RESID 101 (S): CA 57.021 57.021 56.871 0.150 RESID 101 (S): CB 66.391 66.391 66.925 -0.534 RESID 101 (S): H 7.952 7.952 7.551 0.401 RESID 102 (A): N 121.438 121.438 121.466 -0.028 RESID 102 (A): HA 5.087 5.087 5.095 -0.008 RESID 102 (A): C 173.807 173.807 175.748 -1.941 RESID 102 (A): CA 51.823 51.823 51.376 0.447 RESID 102 (A): CB 24.071 24.071 22.676 1.395 RESID 102 (A): H 8.286 8.286 8.415 -0.129 RESID 103 (T): N 118.007 118.007 117.991 0.016 RESID 103 (T): HA 5.560 5.560 5.424 0.136 RESID 103 (T): C 176.159 176.159 173.915 2.244 RESID 103 (T): CA 61.342 61.342 61.857 -0.515 RESID 103 (T): CB 71.171 71.171 70.901 0.270 RESID 103 (T): H 9.636 9.636 9.543 0.093 RESID 104 (C): N 127.602 127.602 128.495 -0.893 RESID 104 (C): HA 4.366 4.366 4.516 -0.150 RESID 104 (C): C 174.892 174.892 173.523 1.369 RESID 104 (C): CA 55.479 55.479 57.956 -2.477 RESID 104 (C): CB 39.185 39.185 25.951 13.233 RESID 104 (C): H 8.338 8.338 8.840 -0.502 RESID 105 (I): N 126.775 126.775 123.194 3.581 RESID 105 (I): HA 4.909 4.909 5.053 -0.144 RESID 105 (I): C 174.390 174.390 173.419 0.971 RESID 105 (I): CA 60.221 60.221 59.127 1.094 RESID 105 (I): CB 42.522 42.522 41.965 0.557 RESID 105 (I): H 9.375 9.375 8.874 0.501 RESID 106 (I): N 118.256 118.256 120.936 -2.680 RESID 106 (I): HA 4.070 4.070 4.264 -0.194 RESID 106 (I): C 172.560 172.560 176.629 -4.069 RESID 106 (I): CA 61.889 61.889 59.986 1.903 RESID 106 (I): CB 39.685 39.685 36.355 3.330 RESID 106 (I): H 8.041 8.041 8.404 -0.363 RESID 107 (S): N 120.167 120.167 121.074 -0.907 RESID 107 (S): HA 4.376 4.376 4.451 -0.075 RESID 107 (S): C 174.594 174.594 175.181 -0.587 RESID 107 (S): CA 57.111 57.111 59.031 -1.920 RESID 107 (S): CB 63.835 63.835 64.558 -0.723 RESID 107 (S): H 8.013 8.013 8.953 -0.940 RESID 108 (G): N 119.089 119.089 110.558 8.531 RESID 108 (G): C 174.665 174.665 173.689 0.976 RESID 108 (G): CA 47.488 47.488 45.056 2.432 RESID 108 (G): H 9.116 9.116 7.556 1.560 RESID 109 (D): N 127.143 127.143 124.954 2.189 RESID 109 (D): HA 4.761 4.761 4.565 0.196 RESID 109 (D): C 173.724 173.724 175.632 -1.908 RESID 109 (D): CA 53.723 53.723 55.762 -2.039 RESID 109 (D): CB 41.232 41.232 41.486 -0.254 RESID 109 (D): H 8.845 8.845 8.607 0.238 RESID 110 (T): N 115.044 115.044 110.290 4.754 RESID 110 (T): HA 4.663 4.663 4.514 0.149 RESID 110 (T): C 175.636 175.636 172.356 3.280 RESID 110 (T): CA 58.612 58.612 60.608 -1.996 RESID 110 (T): CB 71.146 71.146 70.205 0.941 RESID 110 (T): H 8.134 8.134 7.217 0.917 RESID 111 (V): N 115.728 115.728 119.902 -4.174 RESID 111 (V): HA 5.315 5.315 4.819 0.496 RESID 111 (V): C 174.752 174.752 173.681 1.071 RESID 111 (V): CA 58.641 58.641 59.662 -1.021 RESID 111 (V): CB 33.824 33.824 32.520 1.304 RESID 111 (V): H 8.310 8.310 8.473 -0.163 RESID 112 (I): N 117.116 117.116 125.395 -8.279 RESID 112 (I): HA 4.506 4.506 4.542 -0.036 RESID 112 (I): C 174.637 174.637 174.227 0.410 RESID 112 (I): CA 59.495 59.495 59.168 0.327 RESID 112 (I): CB 43.191 43.191 42.853 0.338 RESID 112 (I): H 8.945 8.945 8.898 0.047 RESID 113 (W): N 121.755 121.755 127.421 -5.666 RESID 113 (W): HA 5.107 5.107 4.956 0.151 RESID 113 (W): C 170.413 170.413 176.514 -6.101 RESID 113 (W): CA 56.377 56.377 56.798 -0.422 RESID 113 (W): CB 30.296 30.296 30.253 0.043 RESID 113 (W): H 7.567 7.567 8.600 -1.033 RESID 114 (D): N 123.286 123.286 119.932 3.354 RESID 114 (D): HA 4.207 4.207 4.531 -0.324 RESID 114 (D): C 174.083 174.083 175.935 -1.852 RESID 114 (D): CA 55.401 55.401 54.703 0.698 RESID 114 (D): CB 40.149 40.149 40.385 -0.236 RESID 114 (D): H 9.451 9.451 8.521 0.930 RESID 115 (Q): N 116.139 116.139 118.136 -1.997 RESID 115 (Q): HA 4.745 4.745 4.141 0.604 RESID 115 (Q): C 173.639 173.639 175.965 -2.326 RESID 115 (Q): CA 53.183 53.183 56.124 -2.941 RESID 115 (Q): CB 32.323 32.323 29.485 2.838 RESID 115 (Q): H 7.305 7.305 7.536 -0.231 RESID 116 (E): N 120.881 120.881 121.331 -0.450 RESID 116 (E): HA 4.330 4.330 4.167 0.163 RESID 116 (E): C 173.578 173.578 176.774 -3.196 RESID 116 (E): CA 55.157 55.157 58.266 -3.109 RESID 116 (E): CB 30.215 30.215 30.167 0.048 RESID 116 (E): H 8.615 8.615 8.817 -0.202 RESID 117 (T): N 119.889 119.889 109.592 10.297 RESID 117 (T): HA 3.609 3.609 4.341 -0.732 RESID 117 (T): C 176.699 176.699 171.681 5.018 RESID 117 (T): CA 61.757 61.757 60.515 1.242 RESID 117 (T): CB 69.799 69.799 69.801 -0.002 RESID 117 (T): H 8.075 8.075 7.421 0.654 RESID 118 (P): HA 4.532 4.532 4.310 0.222 RESID 118 (P): C 175.300 175.300 175.760 -0.460 RESID 118 (P): CA 62.360 62.360 62.846 -0.486 RESID 118 (P): CB 32.888 32.888 32.194 0.694 RESID 119 (I): N 114.729 114.729 122.884 -8.155 RESID 119 (I): HA 4.287 4.287 4.302 -0.015 RESID 119 (I): C 174.748 174.748 174.781 -0.033 RESID 119 (I): CA 59.242 59.242 60.681 -1.439 RESID 119 (I): CB 41.184 41.184 41.914 -0.730 RESID 119 (I): H 7.874 7.874 7.827 0.047 RESID 120 (C): N 123.444 123.444 125.931 -2.487 RESID 120 (C): HA 5.550 5.550 4.909 0.641 RESID 120 (C): C 175.583 175.583 174.675 0.908 RESID 120 (C): CA 53.694 53.694 58.147 -4.453 RESID 120 (C): CB 41.450 41.450 29.080 12.370 RESID 120 (C): H 8.583 8.583 8.657 -0.074 RESID 121 (D): N 124.459 124.459 125.038 -0.579 RESID 121 (D): HA 5.307 5.307 4.419 0.888 RESID 121 (D): C 174.495 174.495 176.472 -1.977 RESID 121 (D): CA 52.217 52.217 55.877 -3.660 RESID 121 (D): CB 44.403 44.403 41.609 2.794 RESID 121 (D): H 9.309 9.309 9.010 0.299 N HA C CA CB H RESID 3 (N): 4.284 0.887 0.419 -1.254 2.395 0.137 RESID 4 (A): 3.132 -0.229 -2.321 -0.603 -1.443 0.428 RESID 5 (P): ----- -0.406 -3.738 -1.728 -0.374 ----- RESID 6 (E): 4.493 -0.350 -1.886 0.710 0.314 0.268 RESID 7 (W): 1.842 -0.806 -0.354 2.280 -0.819 0.193 RESID 8 (L): -5.752 0.324 ----- -0.039 -0.527 0.082 RESID 9 (P): ----- -0.190 -3.465 -0.441 -0.017 ----- RESID 10 (F): -4.956 -1.037 0.927 -0.745 3.312 -0.881 RESID 11 (A): -3.004 0.405 -1.225 0.617 4.452 -0.682 RESID 12 (R): -5.130 -0.040 4.745 ----- 1.949 0.810 RESID 13 (P): ----- -0.809 -5.944 -0.823 -0.344 ----- RESID 14 (T): 0.695 -0.351 -0.642 0.235 -0.724 -0.106 RESID 15 (Q): 0.891 0.016 -1.935 -2.690 2.257 -0.082 RESID 16 (L): 2.147 0.221 -6.280 -2.406 0.389 0.342 RESID 17 (T): 4.969 0.774 0.781 -4.969 1.548 0.421 RESID 18 (D): 5.186 -0.044 -1.262 -0.800 -2.673 0.943 RESID 19 (E): 1.673 -0.417 -0.865 0.868 -0.695 0.660 RESID 20 (F): -1.517 0.039 -0.304 -1.408 0.479 -0.125 RESID 21 (E): -1.756 0.336 0.075 -1.671 -0.137 -0.745 RESID 22 (F): -2.091 0.118 3.758 -0.763 -1.274 0.502 RESID 23 (P): ----- -0.118 -5.747 0.021 0.258 ----- RESID 24 (I): 2.674 -0.286 -5.443 1.095 0.084 -0.302 RESID 25 (G): 1.408 ----- 0.780 -0.488 ----- 0.388 RESID 26 (T): -0.499 -0.542 3.291 4.053 -0.390 0.372 RESID 27 (Y): -1.063 0.996 -1.579 -2.168 1.356 -0.328 RESID 28 (L): -4.217 0.076 -3.169 -0.182 1.243 0.477 RESID 29 (N): -0.636 0.036 0.911 1.642 0.364 -0.327 RESID 30 (Y): 1.860 0.126 0.431 -0.393 4.052 1.364 RESID 31 (E): -6.839 0.079 -0.672 -1.907 -0.684 0.358 RESID 32 (C): 0.924 -0.240 -2.282 -3.345 9.162 1.259 RESID 33 (R): -0.691 ----- 2.289 2.832 1.387 -0.499 RESID 34 (P): ----- -0.016 ----- 0.194 -0.171 ----- RESID 35 (G): 2.382 ----- 4.442 -0.925 ----- -0.175 RESID 36 (Y): -2.321 -0.080 -1.667 0.823 -0.412 0.861 RESID 37 (S): -1.363 0.146 1.020 -1.456 1.284 0.776 RESID 38 (G): 5.773 ----- 3.166 0.440 ----- 0.114 RESID 39 (R): 3.527 -0.127 1.621 2.007 -2.865 0.172 RESID 40 (P): ----- 0.029 -1.507 1.648 0.866 ----- RESID 41 (F): -3.878 0.485 1.941 -1.043 -1.833 0.133 RESID 42 (S): -2.700 0.394 0.419 -1.726 2.217 0.050 RESID 43 (I): -3.171 0.524 -0.121 -0.027 1.056 0.581 RESID 44 (I): -5.127 0.182 -2.706 0.885 1.872 0.456 RESID 45 (C): -0.691 -0.304 -0.963 -4.967 14.837 -0.681 RESID 46 (L): 7.858 0.096 -4.735 -1.394 1.534 0.582 RESID 47 (K): -5.282 -0.186 -2.655 0.927 -1.500 0.383 RESID 48 (N): -7.774 0.106 ----- -0.493 -0.447 -0.831 RESID 49 (S): 3.624 0.087 ----- -0.195 -1.464 0.379 RESID 50 (V): -0.326 0.394 -0.705 -3.992 2.032 -0.951 RESID 51 (W): 7.786 0.225 -7.106 -0.731 -1.485 0.798 RESID 52 (T): 2.340 0.557 0.169 -3.308 1.626 0.430 RESID 53 (G): 2.651 ----- 1.135 0.558 ----- 0.471 RESID 54 (A): -1.657 0.315 -3.836 -0.951 2.216 0.535 RESID 55 (K): -1.310 -0.435 -4.223 2.110 -0.476 -0.155 RESID 56 (D): -4.373 -0.366 -2.874 0.241 -1.159 -0.302 RESID 57 (R): -1.355 -0.258 -4.628 -1.726 1.866 -1.401 RESID 58 (C): 0.842 -0.032 1.215 -4.357 13.987 0.073 RESID 59 (R): 1.929 0.033 -1.844 -0.349 -1.466 -0.103 RESID 60 (R): 3.056 -0.556 -3.218 3.193 -0.252 0.674 RESID 61 (K): 3.436 -0.393 -2.570 2.403 0.396 0.416 RESID 62 (S): -0.776 0.374 0.704 -0.186 1.470 0.186 RESID 63 (C): 2.293 -0.584 1.603 2.772 11.197 0.058 RESID 64 (R): -1.858 -0.656 -0.868 0.778 -2.067 -0.333 RESID 65 (N): 3.713 -0.433 1.124 1.097 -1.150 -0.264 RESID 67 (P): ----- 0.099 -3.702 -1.546 0.612 ----- RESID 68 (D): -1.652 0.177 -1.376 -0.828 0.305 0.603 RESID 69 (P): ----- -0.139 -4.917 -0.739 -1.799 ----- RESID 70 (V): 5.174 -0.035 -6.088 -0.750 -0.833 -0.144 RESID 71 (N): 0.692 -0.555 0.393 0.855 -3.153 1.292 RESID 72 (G): -2.405 ----- 4.065 2.341 ----- -0.717 RESID 73 (M): -4.606 0.097 1.072 0.044 3.788 1.126 RESID 74 (V): 0.110 -0.492 1.967 0.265 0.105 0.614 RESID 75 (H): -1.686 -0.128 2.105 -0.743 -4.048 0.822 RESID 76 (V): 4.307 -0.084 -1.824 1.229 -1.988 0.437 RESID 77 (I): -2.883 0.278 -4.517 -1.225 0.959 -0.568 RESID 78 (K): 5.545 0.156 -4.482 0.429 -0.235 1.003 RESID 79 (G): 3.071 ----- 2.028 -0.293 ----- -0.539 RESID 80 (I): -6.655 0.952 0.834 -0.800 2.949 0.166 RESID 81 (Q): -2.619 -0.042 -0.983 1.237 -2.588 -0.832 RESID 82 (F): -1.536 -0.163 -2.741 -0.945 0.844 -0.011 RESID 83 (G): 3.772 ----- 0.566 -0.103 ----- 0.782 RESID 84 (S): 0.592 -0.078 3.856 0.930 -0.241 0.877 RESID 85 (Q): -2.958 -0.039 -2.067 0.014 0.051 -0.302 RESID 86 (I): 0.794 -0.419 1.199 1.352 -1.034 0.419 RESID 87 (K): -2.878 -0.083 -0.649 -0.162 1.524 -0.804 RESID 88 (Y): -3.960 0.350 -0.683 -0.516 2.581 -0.731 RESID 89 (S): -3.812 -0.570 3.878 1.624 0.721 -0.118 RESID 90 (C): -5.189 1.039 0.402 -4.793 12.849 0.391 RESID 91 (T): 8.299 -0.416 2.056 2.282 -2.456 2.207 RESID 92 (K): 1.984 -0.071 -5.677 0.684 -0.445 -0.172 RESID 93 (G): 5.015 ----- 2.034 0.246 ----- 0.726 RESID 94 (Y): 0.160 -0.286 1.228 1.493 0.085 0.736 RESID 95 (R): 0.810 0.427 1.150 0.051 -0.769 1.208 RESID 96 (L): -0.269 0.110 -4.066 2.267 -0.656 -0.054 RESID 97 (I): 5.094 0.318 -2.749 -1.403 0.036 1.168 RESID 98 (G): 8.651 ----- 2.862 -1.153 ----- 0.601 RESID 99 (S): -0.010 0.017 0.839 -0.006 0.931 0.248 RESID 100 (S): -1.874 0.047 0.863 -0.726 0.375 -0.056 RESID 101 (S): 2.976 -0.273 4.000 0.150 -0.534 0.401 RESID 102 (A): -0.028 -0.008 -1.941 0.447 1.395 -0.129 RESID 103 (T): 0.016 0.136 2.244 -0.515 0.270 0.093 RESID 104 (C): -0.893 -0.150 1.369 -2.477 13.233 -0.502 RESID 105 (I): 3.581 -0.144 0.971 1.094 0.557 0.501 RESID 106 (I): -2.680 -0.194 -4.069 1.903 3.330 -0.363 RESID 107 (S): -0.907 -0.075 -0.587 -1.920 -0.723 -0.940 RESID 108 (G): 8.531 ----- 0.976 2.432 ----- 1.560 RESID 109 (D): 2.189 0.196 -1.908 -2.039 -0.254 0.238 RESID 110 (T): 4.754 0.149 3.280 -1.996 0.941 0.917 RESID 111 (V): -4.174 0.496 1.071 -1.021 1.304 -0.163 RESID 112 (I): -8.279 -0.036 0.410 0.327 0.338 0.047 RESID 113 (W): -5.666 0.151 -6.101 -0.422 0.043 -1.033 RESID 114 (D): 3.354 -0.324 -1.852 0.698 -0.236 0.930 RESID 115 (Q): -1.997 0.604 -2.326 -2.941 2.838 -0.231 RESID 116 (E): -0.450 0.163 -3.196 -3.109 0.048 -0.202 RESID 117 (T): 10.297 -0.732 5.018 1.242 -0.002 0.654 RESID 118 (P): ----- 0.222 -0.460 -0.486 0.694 ----- RESID 119 (I): -8.155 -0.015 -0.033 -1.439 -0.730 0.047 RESID 120 (C): -2.487 0.641 0.908 -4.453 12.370 -0.074 RESID 121 (D): -0.579 0.888 -1.977 -3.660 2.794 0.299 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 110 Average Difference: -0.121 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 128 Average Difference: -0.028 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 2.798 ppm Count: 115 Average Difference: 0.670 +/- 2.728 ppm DATA CS_STAT_INFO CA RMS: 1.791 ppm Count: 118 Average Difference: 0.340 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 3.925 ppm Count: 109 Average Difference: -1.193 +/- 3.757 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 110 Average Difference: -0.193 +/- 0.622 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 117.845 0.122 RESID 2 (C): HA 4.527 4.527 4.663 -0.136 RESID 2 (C): C 174.023 174.023 175.457 -1.434 RESID 2 (C): CA 58.972 58.972 59.687 -0.715 RESID 2 (C): CB 45.059 45.059 26.990 18.069 RESID 2 (C): H 9.327 9.327 8.306 1.021 RESID 3 (N): N 119.722 119.722 116.419 3.303 RESID 3 (N): HA 5.249 5.249 4.332 0.917 RESID 3 (N): C 175.027 175.027 174.442 0.585 RESID 3 (N): CA 52.513 52.513 53.619 -1.106 RESID 3 (N): CB 39.643 39.643 37.372 2.271 RESID 3 (N): H 8.686 8.686 8.406 0.280 RESID 4 (A): N 122.403 122.403 118.380 4.023 RESID 4 (A): HA 4.429 4.429 4.650 -0.221 RESID 4 (A): C 173.517 173.517 175.580 -2.063 RESID 4 (A): CA 51.813 51.813 52.655 -0.842 RESID 4 (A): CB 16.987 16.987 18.863 -1.876 RESID 4 (A): H 8.401 8.401 7.964 0.437 RESID 5 (P): HA 3.908 3.908 4.631 -0.723 RESID 5 (P): C 172.806 172.806 176.769 -3.963 RESID 5 (P): CA 62.451 62.451 62.470 -0.019 RESID 5 (P): CB 31.552 31.552 32.213 -0.661 RESID 6 (E): N 121.296 121.296 121.340 -0.044 RESID 6 (E): HA 4.191 4.191 4.225 -0.034 RESID 6 (E): C 172.835 172.835 176.177 -3.342 RESID 6 (E): CA 56.175 56.175 56.023 0.152 RESID 6 (E): CB 29.964 29.964 30.290 -0.326 RESID 6 (E): H 8.443 8.443 8.445 -0.002 RESID 7 (W): N 124.746 124.746 125.409 -0.663 RESID 7 (W): HA 3.932 3.932 4.577 -0.645 RESID 7 (W): C 174.236 174.236 175.081 -0.845 RESID 7 (W): CA 59.912 59.912 57.814 2.098 RESID 7 (W): CB 29.033 29.033 29.815 -0.782 RESID 7 (W): H 8.674 8.674 8.534 0.140 RESID 8 (L): N 125.782 125.782 131.487 -5.705 RESID 8 (L): HA 4.556 4.556 4.279 0.277 RESID 8 (L): CA 49.965 49.965 50.069 -0.104 RESID 8 (L): CB 42.893 42.893 43.825 -0.932 RESID 8 (L): H 7.922 7.922 7.709 0.213 RESID 9 (P): HA 3.598 3.598 3.548 0.050 RESID 9 (P): C 172.961 172.961 177.120 -4.159 RESID 9 (P): CA 63.540 63.540 63.997 -0.457 RESID 9 (P): CB 31.437 31.437 31.635 -0.198 RESID 10 (F): N 106.863 106.863 116.363 -9.500 RESID 10 (F): HA 3.609 3.609 3.821 -0.212 RESID 10 (F): C 175.535 175.535 175.203 0.332 RESID 10 (F): CA 53.857 53.857 57.190 -3.333 RESID 10 (F): CB 40.775 40.775 37.726 3.049 RESID 10 (F): H 5.588 5.588 7.378 -1.790 RESID 11 (A): N 121.214 121.214 118.236 2.978 RESID 11 (A): HA 5.143 5.143 5.267 -0.124 RESID 11 (A): C 175.918 175.918 176.376 -0.458 RESID 11 (A): CA 51.868 51.868 50.422 1.446 RESID 11 (A): CB 24.730 24.730 21.504 3.226 RESID 11 (A): H 6.349 6.349 7.046 -0.697 RESID 12 (R): N 117.160 117.160 120.300 -3.140 RESID 12 (R): HA 4.697 4.697 4.752 -0.055 RESID 12 (R): C 178.499 178.499 173.547 4.952 RESID 12 (R): CB 30.865 30.865 30.124 0.741 RESID 12 (R): H 9.219 9.219 8.190 1.029 RESID 13 (P): HA 3.669 3.669 4.799 -1.130 RESID 13 (P): C 171.555 171.555 177.034 -5.479 RESID 13 (P): CA 61.381 61.381 62.371 -0.990 RESID 13 (P): CB 31.548 31.548 32.569 -1.021 RESID 14 (T): N 112.823 112.823 115.076 -2.253 RESID 14 (T): HA 3.905 3.905 4.325 -0.420 RESID 14 (T): C 174.364 174.364 174.789 -0.425 RESID 14 (T): CA 63.180 63.180 62.802 0.378 RESID 14 (T): CB 68.154 68.154 68.811 -0.657 RESID 14 (T): H 8.062 8.062 8.511 -0.449 RESID 15 (Q): N 119.736 119.736 118.703 1.033 RESID 15 (Q): HA 4.501 4.501 4.418 0.083 RESID 15 (Q): C 174.815 174.815 176.414 -1.599 RESID 15 (Q): CA 54.367 54.367 57.425 -3.058 RESID 15 (Q): CB 31.116 31.116 29.432 1.684 RESID 15 (Q): H 7.758 7.758 7.964 -0.206 RESID 16 (L): N 124.583 124.583 120.427 4.156 RESID 16 (L): HA 4.361 4.361 4.127 0.234 RESID 16 (L): C 172.167 172.167 177.594 -5.427 RESID 16 (L): CA 55.297 55.297 57.299 -2.002 RESID 16 (L): CB 42.034 42.034 41.764 0.270 RESID 16 (L): H 8.458 8.458 8.209 0.249 RESID 17 (T): N 116.730 116.730 110.657 6.073 RESID 17 (T): HA 4.633 4.633 3.885 0.748 RESID 17 (T): C 175.703 175.703 175.421 0.282 RESID 17 (T): CA 60.358 60.358 64.744 -4.386 RESID 17 (T): CB 70.110 70.110 68.813 1.297 RESID 17 (T): H 8.325 8.325 8.080 0.245 RESID 18 (D): N 122.839 122.839 117.982 4.857 RESID 18 (D): HA 4.742 4.742 4.749 -0.007 RESID 18 (D): C 173.642 173.642 175.788 -2.146 RESID 18 (D): CA 53.213 53.213 53.789 -0.577 RESID 18 (D): CB 39.922 39.922 41.825 -1.903 RESID 18 (D): H 8.487 8.487 7.696 0.791 RESID 19 (E): N 120.523 120.523 119.017 1.506 RESID 19 (E): HA 4.073 4.073 4.361 -0.288 RESID 19 (E): C 174.249 174.249 176.024 -1.775 RESID 19 (E): CA 56.150 56.150 54.706 1.444 RESID 19 (E): CB 29.343 29.343 29.925 -0.582 RESID 19 (E): H 7.931 7.931 7.278 0.653 RESID 20 (F): N 118.500 118.500 119.763 -1.263 RESID 20 (F): HA 4.746 4.746 4.354 0.392 RESID 20 (F): C 174.885 174.885 176.317 -1.432 RESID 20 (F): CA 57.514 57.514 61.477 -3.963 RESID 20 (F): CB 40.483 40.483 39.490 0.993 RESID 20 (F): H 8.279 8.279 8.334 -0.055 RESID 21 (E): N 117.080 117.080 117.661 -0.581 RESID 21 (E): HA 5.010 5.010 4.561 0.449 RESID 21 (E): C 174.900 174.900 174.811 0.089 RESID 21 (E): CA 54.273 54.273 55.724 -1.450 RESID 21 (E): CB 31.373 31.373 31.584 -0.211 RESID 21 (E): H 7.022 7.022 7.874 -0.852 RESID 22 (F): N 119.655 119.655 121.055 -1.400 RESID 22 (F): HA 4.969 4.969 4.876 0.093 RESID 22 (F): C 176.708 176.708 173.002 3.706 RESID 22 (F): CA 54.776 54.776 55.448 -0.672 RESID 22 (F): CB 41.746 41.746 41.768 -0.022 RESID 22 (F): H 8.974 8.974 7.766 1.208 RESID 23 (P): HA 4.588 4.588 4.689 -0.101 RESID 23 (P): C 171.163 171.163 176.653 -5.490 RESID 23 (P): CA 62.417 62.417 62.111 0.306 RESID 23 (P): CB 32.655 32.655 32.694 -0.039 RESID 24 (I): N 123.238 123.238 119.436 3.802 RESID 24 (I): HA 3.410 3.410 3.974 -0.564 RESID 24 (I): C 172.283 172.283 177.591 -5.308 RESID 24 (I): CA 64.046 64.046 62.683 1.363 RESID 24 (I): CB 37.449 37.449 38.061 -0.612 RESID 24 (I): H 8.199 8.199 8.426 -0.227 RESID 25 (G): N 115.962 115.962 115.041 0.921 RESID 25 (G): C 174.927 174.927 174.165 0.762 RESID 25 (G): CA 44.423 44.423 44.724 -0.301 RESID 25 (G): H 9.061 9.061 8.520 0.541 RESID 26 (T): N 117.152 117.152 118.598 -1.446 RESID 26 (T): HA 4.081 4.081 4.431 -0.350 RESID 26 (T): C 176.723 176.723 173.475 3.248 RESID 26 (T): CA 65.711 65.711 62.394 3.317 RESID 26 (T): CB 70.084 70.084 69.729 0.355 RESID 26 (T): H 7.704 7.704 7.326 0.378 RESID 27 (Y): N 125.094 125.094 126.163 -1.069 RESID 27 (Y): HA 5.792 5.792 4.794 0.998 RESID 27 (Y): C 173.835 173.835 175.677 -1.842 RESID 27 (Y): CA 55.863 55.863 57.529 -1.666 RESID 27 (Y): CB 40.876 40.876 39.367 1.509 RESID 27 (Y): H 8.542 8.542 8.736 -0.194 RESID 28 (L): N 120.714 120.714 124.409 -3.695 RESID 28 (L): HA 4.784 4.784 4.368 0.416 RESID 28 (L): C 172.808 172.808 176.216 -3.408 RESID 28 (L): CA 53.183 53.183 53.860 -0.677 RESID 28 (L): CB 45.938 45.938 43.366 2.572 RESID 28 (L): H 9.000 9.000 8.098 0.902 RESID 29 (N): N 121.617 121.617 120.679 0.938 RESID 29 (N): HA 4.900 4.900 4.702 0.198 RESID 29 (N): C 174.783 174.783 173.984 0.799 RESID 29 (N): CA 54.232 54.232 52.181 2.051 RESID 29 (N): CB 39.191 39.191 38.335 0.856 RESID 29 (N): H 8.544 8.544 8.587 -0.043 RESID 30 (Y): N 126.738 126.738 122.991 3.747 RESID 30 (Y): HA 4.686 4.686 4.629 0.057 RESID 30 (Y): C 174.911 174.911 174.981 -0.070 RESID 30 (Y): CA 56.901 56.901 56.630 0.271 RESID 30 (Y): CB 44.842 44.842 40.255 4.587 RESID 30 (Y): H 9.324 9.324 7.918 1.406 RESID 31 (E): N 114.116 114.116 122.868 -8.752 RESID 31 (E): HA 4.710 4.710 4.606 0.104 RESID 31 (E): C 173.694 173.694 174.490 -0.796 RESID 31 (E): CA 53.119 53.119 54.573 -1.454 RESID 31 (E): CB 32.626 32.626 32.603 0.023 RESID 31 (E): H 8.553 8.553 8.494 0.059 RESID 32 (C): N 121.086 121.086 124.176 -3.090 RESID 32 (C): HA 5.051 5.051 5.182 -0.131 RESID 32 (C): C 173.553 173.553 175.598 -2.045 RESID 32 (C): CA 54.480 54.480 58.193 -3.713 RESID 32 (C): CB 37.487 37.487 28.409 9.078 RESID 32 (C): H 9.784 9.784 8.932 0.852 RESID 33 (R): N 123.418 123.418 123.710 -0.292 RESID 33 (R): C 176.822 176.822 174.628 2.194 RESID 33 (R): CA 56.311 56.311 54.550 1.761 RESID 33 (R): CB 29.343 29.343 29.603 -0.260 RESID 33 (R): H 7.898 7.898 8.295 -0.397 RESID 34 (P): HA 4.380 4.380 4.308 0.072 RESID 34 (P): CA 64.055 64.055 63.592 0.463 RESID 34 (P): CB 31.335 31.335 31.943 -0.608 RESID 35 (G): N 111.039 111.039 108.881 2.158 RESID 35 (G): C 177.546 177.546 173.267 4.279 RESID 35 (G): CA 43.899 43.899 44.903 -1.004 RESID 35 (G): H 8.378 8.378 8.464 -0.086 RESID 36 (Y): N 116.682 116.682 118.722 -2.040 RESID 36 (Y): HA 5.021 5.021 5.092 -0.071 RESID 36 (Y): C 174.005 174.005 175.215 -1.210 RESID 36 (Y): CA 56.495 56.495 56.537 -0.042 RESID 36 (Y): CB 40.981 40.981 39.402 1.579 RESID 36 (Y): H 8.175 8.175 7.272 0.903 RESID 37 (S): N 115.855 115.855 119.647 -3.792 RESID 37 (S): HA 4.819 4.819 4.248 0.571 RESID 37 (S): C 175.442 175.442 175.159 0.283 RESID 37 (S): CA 56.534 56.534 60.622 -4.088 RESID 37 (S): CB 65.642 65.642 63.874 1.768 RESID 37 (S): H 9.711 9.711 8.725 0.986 RESID 38 (G): N 113.435 113.435 109.173 4.262 RESID 38 (G): C 175.876 175.876 173.723 2.153 RESID 38 (G): CA 45.268 45.268 44.545 0.723 RESID 38 (G): H 8.288 8.288 7.780 0.508 RESID 39 (R): N 124.199 124.199 121.728 2.471 RESID 39 (R): HA 4.739 4.739 4.702 0.037 RESID 39 (R): C 175.413 175.413 174.164 1.249 RESID 39 (R): CA 54.740 54.740 52.988 1.752 RESID 39 (R): CB 29.634 29.634 31.714 -2.080 RESID 39 (R): H 8.350 8.350 8.386 -0.036 RESID 40 (P): HA 4.658 4.658 4.457 0.201 RESID 40 (P): C 173.702 173.702 175.598 -1.896 RESID 40 (P): CA 64.470 64.470 63.249 1.221 RESID 40 (P): CB 32.188 32.188 32.202 -0.014 RESID 41 (F): N 118.388 118.388 121.305 -2.917 RESID 41 (F): HA 5.163 5.163 4.761 0.402 RESID 41 (F): C 176.886 176.886 175.020 1.866 RESID 41 (F): CA 55.566 55.566 55.532 0.034 RESID 41 (F): CB 41.264 41.264 41.205 0.059 RESID 41 (F): H 8.017 8.017 7.998 0.019 RESID 42 (S): N 114.056 114.056 119.977 -5.921 RESID 42 (S): HA 5.771 5.771 4.415 1.356 RESID 42 (S): C 174.978 174.978 173.772 1.206 RESID 42 (S): CA 56.668 56.668 58.615 -1.947 RESID 42 (S): CB 66.152 66.152 63.362 2.790 RESID 42 (S): H 8.540 8.540 7.300 1.240 RESID 43 (I): N 115.669 115.669 118.675 -3.006 RESID 43 (I): HA 5.065 5.065 4.284 0.781 RESID 43 (I): C 174.535 174.535 174.817 -0.282 RESID 43 (I): CA 60.044 60.044 60.380 -0.336 RESID 43 (I): CB 40.355 40.355 38.903 1.452 RESID 43 (I): H 8.637 8.637 7.691 0.946 RESID 44 (I): N 120.215 120.215 125.642 -5.427 RESID 44 (I): HA 5.286 5.286 5.105 0.181 RESID 44 (I): C 174.033 174.033 177.039 -3.006 RESID 44 (I): CA 59.656 59.656 58.931 0.725 RESID 44 (I): CB 42.330 42.330 39.874 2.456 RESID 44 (I): H 8.687 8.687 7.760 0.927 RESID 45 (C): N 126.257 126.257 127.246 -0.989 RESID 45 (C): HA 3.752 3.752 3.941 -0.189 RESID 45 (C): C 174.946 174.946 175.238 -0.292 RESID 45 (C): CA 55.066 55.066 60.345 -5.279 RESID 45 (C): CB 38.611 38.611 23.804 14.807 RESID 45 (C): H 7.993 7.993 8.744 -0.751 RESID 46 (L): N 132.514 132.514 124.780 7.734 RESID 46 (L): HA 4.416 4.416 4.334 0.082 RESID 46 (L): C 172.195 172.195 177.555 -5.360 RESID 46 (L): CA 54.344 54.344 56.402 -2.058 RESID 46 (L): CB 44.204 44.204 42.517 1.687 RESID 46 (L): H 8.826 8.826 8.290 0.536 RESID 47 (K): N 115.254 115.254 120.507 -5.253 RESID 47 (K): HA 3.988 3.988 4.262 -0.274 RESID 47 (K): C 173.781 173.781 176.209 -2.428 RESID 47 (K): CA 57.983 57.983 55.922 2.061 RESID 47 (K): CB 31.208 31.208 31.704 -0.496 RESID 47 (K): H 7.949 7.949 7.806 0.143 RESID 48 (N): N 115.283 115.283 123.008 -7.725 RESID 48 (N): HA 4.536 4.536 4.289 0.247 RESID 48 (N): CA 53.540 53.540 54.123 -0.583 RESID 48 (N): CB 36.372 36.372 37.588 -1.216 RESID 48 (N): H 8.432 8.432 9.185 -0.753 RESID 49 (S): N 110.595 110.595 106.332 4.263 RESID 49 (S): HA 3.969 3.969 3.870 0.099 RESID 49 (S): CA 59.790 59.790 59.906 -0.116 RESID 49 (S): CB 60.870 60.870 61.373 -0.503 RESID 49 (S): H 8.457 8.457 7.700 0.757 RESID 50 (V): N 117.680 117.680 118.192 -0.512 RESID 50 (V): HA 4.333 4.333 3.671 0.662 RESID 50 (V): C 175.347 175.347 175.932 -0.585 RESID 50 (V): CA 59.884 59.884 65.871 -5.987 RESID 50 (V): CB 34.837 34.837 32.120 2.717 RESID 50 (V): H 6.840 6.840 7.929 -1.089 RESID 51 (W): N 123.510 123.510 113.688 9.822 RESID 51 (W): HA 5.322 5.322 4.668 0.654 RESID 51 (W): C 170.736 170.736 175.961 -5.225 RESID 51 (W): CA 55.937 55.937 56.841 -0.904 RESID 51 (W): CB 30.791 30.791 29.965 0.826 RESID 51 (W): H 8.310 8.310 7.243 1.067 RESID 52 (T): N 115.962 115.962 113.983 1.979 RESID 52 (T): HA 4.656 4.656 4.410 0.246 RESID 52 (T): C 175.780 175.780 175.727 0.053 RESID 52 (T): CA 61.376 61.376 61.785 -0.409 RESID 52 (T): CB 70.723 70.723 69.472 1.252 RESID 52 (T): H 9.026 9.026 8.738 0.288 RESID 53 (G): N 108.521 108.521 109.146 -0.625 RESID 53 (G): C 174.881 174.881 173.951 0.930 RESID 53 (G): CA 45.344 45.344 44.710 0.634 RESID 53 (G): H 8.292 8.292 7.941 0.351 RESID 54 (A): N 121.857 121.857 122.574 -0.717 RESID 54 (A): HA 4.153 4.153 3.853 0.300 RESID 54 (A): C 172.786 172.786 175.658 -2.872 RESID 54 (A): CA 51.697 51.697 53.230 -1.533 RESID 54 (A): CB 19.714 19.714 17.506 2.208 RESID 54 (A): H 8.443 8.443 8.207 0.236 RESID 55 (K): N 118.318 118.318 117.431 0.887 RESID 55 (K): HA 3.744 3.744 4.423 -0.679 RESID 55 (K): C 172.519 172.519 175.829 -3.310 RESID 55 (K): CA 57.944 57.944 54.667 3.276 RESID 55 (K): CB 32.632 32.632 35.014 -2.382 RESID 55 (K): H 7.612 7.612 7.476 0.136 RESID 56 (D): N 119.214 119.214 115.445 3.769 RESID 56 (D): HA 4.117 4.117 4.484 -0.367 RESID 56 (D): C 173.700 173.700 176.506 -2.806 RESID 56 (D): CA 55.384 55.384 55.270 0.114 RESID 56 (D): CB 39.170 39.170 39.344 -0.174 RESID 56 (D): H 8.555 8.555 8.820 -0.265 RESID 57 (R): N 116.006 116.006 117.192 -1.186 RESID 57 (R): HA 3.880 3.880 4.138 -0.258 RESID 57 (R): C 171.638 171.638 175.767 -4.129 RESID 57 (R): CA 55.927 55.927 57.289 -1.362 RESID 57 (R): CB 32.157 32.157 29.933 2.224 RESID 57 (R): H 7.352 7.352 8.567 -1.215 RESID 58 (C): N 115.000 115.000 115.842 -0.842 RESID 58 (C): HA 5.574 5.574 4.463 1.111 RESID 58 (C): C 175.576 175.576 172.958 2.618 RESID 58 (C): CA 52.852 52.852 57.687 -4.835 RESID 58 (C): CB 43.576 43.576 29.407 14.168 RESID 58 (C): H 7.587 7.587 7.889 -0.302 RESID 59 (R): N 123.440 123.440 121.256 2.184 RESID 59 (R): HA 4.760 4.760 4.626 0.134 RESID 59 (R): C 173.566 173.566 175.409 -1.843 RESID 59 (R): CA 54.239 54.239 54.675 -0.436 RESID 59 (R): CB 32.802 32.802 33.503 -0.701 RESID 59 (R): H 8.984 8.984 8.677 0.307 RESID 60 (R): N 125.644 125.644 123.564 2.080 RESID 60 (R): HA 3.651 3.651 4.450 -0.799 RESID 60 (R): C 172.119 172.119 176.193 -4.074 RESID 60 (R): CA 58.298 58.298 55.002 3.296 RESID 60 (R): CB 31.268 31.268 31.257 0.011 RESID 60 (R): H 9.163 9.163 8.534 0.629 RESID 61 (K): N 124.217 124.217 118.984 5.233 RESID 61 (K): HA 4.117 4.117 4.436 -0.319 RESID 61 (K): C 173.791 173.791 175.694 -1.903 RESID 61 (K): CA 57.198 57.198 54.915 2.283 RESID 61 (K): CB 35.214 35.214 34.561 0.653 RESID 61 (K): H 8.601 8.601 8.150 0.451 RESID 62 (S): N 114.120 114.120 115.983 -1.863 RESID 62 (S): HA 4.765 4.765 4.325 0.440 RESID 62 (S): C 175.019 175.019 174.724 0.295 RESID 62 (S): CA 58.227 58.227 59.142 -0.915 RESID 62 (S): CB 65.387 65.387 63.783 1.603 RESID 62 (S): H 8.494 8.494 8.405 0.089 RESID 63 (C): N 122.858 122.858 124.495 -1.637 RESID 63 (C): HA 4.068 4.068 4.444 -0.376 RESID 63 (C): C 176.076 176.076 174.479 1.597 RESID 63 (C): CA 61.267 61.267 58.788 2.479 RESID 63 (C): CB 40.768 40.768 27.839 12.929 RESID 63 (C): H 8.359 8.359 8.382 -0.023 RESID 64 (R): N 118.145 118.145 123.556 -5.411 RESID 64 (R): HA 4.166 4.166 4.642 -0.476 RESID 64 (R): C 173.077 173.077 174.484 -1.407 RESID 64 (R): CA 55.980 55.980 55.036 0.944 RESID 64 (R): CB 30.459 30.459 32.154 -1.695 RESID 64 (R): H 8.496 8.496 8.658 -0.162 RESID 65 (N): N 122.302 122.302 121.500 0.802 RESID 65 (N): HA 4.734 4.734 5.177 -0.443 RESID 65 (N): C 175.117 175.117 173.996 1.121 RESID 65 (N): CA 52.112 52.112 50.539 1.573 RESID 65 (N): CB 38.367 38.367 39.328 -0.961 RESID 65 (N): H 8.691 8.691 8.963 -0.272 RESID 67 (P): HA 4.483 4.483 4.284 0.199 RESID 67 (P): C 172.228 172.228 177.249 -5.021 RESID 67 (P): CA 61.666 61.666 63.549 -1.883 RESID 67 (P): CB 32.487 32.487 32.026 0.461 RESID 68 (D): N 118.184 118.184 118.598 -0.414 RESID 68 (D): HA 4.642 4.642 4.483 0.159 RESID 68 (D): C 173.951 173.951 174.496 -0.545 RESID 68 (D): CA 53.179 53.179 55.281 -2.102 RESID 68 (D): CB 40.499 40.499 40.392 0.107 RESID 68 (D): H 8.201 8.201 8.008 0.193 RESID 69 (P): HA 4.236 4.236 4.582 -0.346 RESID 69 (P): C 172.350 172.350 176.982 -4.632 RESID 69 (P): CA 61.911 61.911 62.022 -0.111 RESID 69 (P): CB 31.235 31.235 33.244 -2.009 RESID 70 (V): N 125.745 125.745 119.293 6.452 RESID 70 (V): HA 3.659 3.659 3.700 -0.041 RESID 70 (V): C 171.231 171.231 177.664 -6.433 RESID 70 (V): CA 64.664 64.664 64.862 -0.198 RESID 70 (V): CB 30.851 30.851 31.621 -0.770 RESID 70 (V): H 8.251 8.251 8.651 -0.400 RESID 71 (N): N 119.702 119.702 118.439 1.263 RESID 71 (N): HA 4.001 4.001 4.501 -0.500 RESID 71 (N): C 176.167 176.167 176.087 0.080 RESID 71 (N): CA 55.520 55.520 54.376 1.144 RESID 71 (N): CB 36.242 36.242 38.158 -1.916 RESID 71 (N): H 8.994 8.994 8.195 0.799 RESID 72 (G): N 104.254 104.254 106.780 -2.526 RESID 72 (G): C 177.732 177.732 174.647 3.085 RESID 72 (G): CA 47.098 47.098 45.031 2.067 RESID 72 (G): H 7.637 7.637 7.848 -0.211 RESID 73 (M): N 116.529 116.529 118.554 -2.025 RESID 73 (M): HA 4.887 4.887 4.492 0.395 RESID 73 (M): C 175.128 175.128 175.549 -0.421 RESID 73 (M): CA 54.890 54.890 55.493 -0.603 RESID 73 (M): CB 36.837 36.837 32.810 4.027 RESID 73 (M): H 8.819 8.819 8.215 0.604 RESID 74 (V): N 122.511 122.511 119.406 3.105 RESID 74 (V): HA 4.603 4.603 4.158 0.445 RESID 74 (V): C 176.573 176.573 176.049 0.524 RESID 74 (V): CA 59.009 59.009 62.051 -3.042 RESID 74 (V): CB 34.502 34.502 31.394 3.108 RESID 74 (V): H 8.796 8.796 7.434 1.362 RESID 75 (H): N 125.200 125.200 127.371 -2.171 RESID 75 (H): HA 4.714 4.714 4.758 -0.044 RESID 75 (H): C 175.500 175.500 173.662 1.838 RESID 75 (H): CA 53.685 53.685 55.177 -1.492 RESID 75 (H): CB 29.008 29.008 33.561 -4.553 RESID 75 (H): H 8.977 8.977 8.253 0.724 RESID 76 (V): N 127.456 127.456 124.833 2.623 RESID 76 (V): HA 4.172 4.172 4.333 -0.161 RESID 76 (V): C 173.257 173.257 175.322 -2.065 RESID 76 (V): CA 62.198 62.198 60.857 1.341 RESID 76 (V): CB 31.340 31.340 33.163 -1.823 RESID 76 (V): H 8.926 8.926 8.594 0.332 RESID 77 (I): N 126.756 126.756 129.372 -2.616 RESID 77 (I): HA 4.151 4.151 3.897 0.254 RESID 77 (I): C 172.744 172.744 177.250 -4.506 RESID 77 (I): CA 62.934 62.934 64.058 -1.124 RESID 77 (I): CB 39.172 39.172 38.397 0.775 RESID 77 (I): H 7.978 7.978 8.618 -0.640 RESID 78 (K): N 123.427 123.427 118.442 4.985 RESID 78 (K): HA 4.577 4.577 4.449 0.128 RESID 78 (K): C 172.800 172.800 176.792 -3.992 RESID 78 (K): CA 55.383 55.383 55.561 -0.178 RESID 78 (K): CB 32.852 32.852 32.714 0.138 RESID 78 (K): H 9.415 9.415 7.927 1.488 RESID 79 (G): N 108.777 108.777 108.019 0.758 RESID 79 (G): C 176.221 176.221 174.413 1.808 RESID 79 (G): CA 44.882 44.882 45.068 -0.186 RESID 79 (G): H 7.857 7.857 8.431 -0.574 RESID 80 (I): N 109.131 109.131 116.852 -7.721 RESID 80 (I): HA 4.958 4.958 4.083 0.875 RESID 80 (I): C 174.883 174.883 174.349 0.534 RESID 80 (I): CA 60.657 60.657 61.422 -0.765 RESID 80 (I): CB 38.711 38.711 36.415 2.296 RESID 80 (I): H 8.076 8.076 7.892 0.184 RESID 81 (Q): N 116.732 116.732 120.428 -3.696 RESID 81 (Q): HA 4.666 4.666 4.526 0.140 RESID 81 (Q): C 172.989 172.989 174.338 -1.349 RESID 81 (Q): CA 55.501 55.501 54.023 1.478 RESID 81 (Q): CB 30.674 30.674 32.955 -2.281 RESID 81 (Q): H 7.682 7.682 7.829 -0.147 RESID 82 (F): N 119.773 119.773 122.878 -3.105 RESID 82 (F): HA 3.880 3.880 4.059 -0.179 RESID 82 (F): C 173.680 173.680 175.878 -2.198 RESID 82 (F): CA 58.685 58.685 59.872 -1.187 RESID 82 (F): CB 40.119 40.119 38.514 1.605 RESID 82 (F): H 8.615 8.615 8.556 0.059 RESID 83 (G): N 119.507 119.507 116.375 3.132 RESID 83 (G): C 174.662 174.662 174.063 0.599 RESID 83 (G): CA 44.491 44.491 44.616 -0.125 RESID 83 (G): H 9.086 9.086 8.349 0.737 RESID 84 (S): N 118.128 118.128 117.268 0.860 RESID 84 (S): HA 4.415 4.415 4.526 -0.111 RESID 84 (S): C 177.247 177.247 173.829 3.418 RESID 84 (S): CA 60.111 60.111 59.069 1.042 RESID 84 (S): CB 64.281 64.281 64.353 -0.072 RESID 84 (S): H 8.573 8.573 7.757 0.816 RESID 85 (Q): N 119.913 119.913 125.591 -5.678 RESID 85 (Q): HA 5.819 5.819 5.769 0.050 RESID 85 (Q): C 172.795 172.795 174.964 -2.169 RESID 85 (Q): CA 54.165 54.165 54.217 -0.051 RESID 85 (Q): CB 32.744 32.744 32.132 0.612 RESID 85 (Q): H 8.211 8.211 8.541 -0.330 RESID 86 (I): N 119.724 119.724 119.469 0.255 RESID 86 (I): HA 4.757 4.757 5.170 -0.413 RESID 86 (I): C 174.969 174.969 174.392 0.577 RESID 86 (I): CA 59.827 59.827 58.499 1.328 RESID 86 (I): CB 40.794 40.794 41.892 -1.098 RESID 86 (I): H 9.215 9.215 9.275 -0.060 RESID 87 (K): N 117.135 117.135 119.931 -2.796 RESID 87 (K): HA 5.235 5.235 4.933 0.302 RESID 87 (K): C 174.599 174.599 175.102 -0.503 RESID 87 (K): CA 53.713 53.713 53.804 -0.091 RESID 87 (K): CB 36.827 36.827 35.151 1.677 RESID 87 (K): H 7.600 7.600 8.861 -1.261 RESID 88 (Y): N 119.004 119.004 121.015 -2.011 RESID 88 (Y): HA 5.422 5.422 4.687 0.735 RESID 88 (Y): C 174.407 174.407 174.069 0.338 RESID 88 (Y): CA 56.935 56.935 57.325 -0.390 RESID 88 (Y): CB 43.959 43.959 39.493 4.466 RESID 88 (Y): H 8.601 8.601 9.294 -0.693 RESID 89 (S): N 113.228 113.228 117.473 -4.245 RESID 89 (S): HA 4.668 4.668 5.126 -0.458 RESID 89 (S): C 177.136 177.136 174.429 2.707 RESID 89 (S): CA 57.291 57.291 55.469 1.822 RESID 89 (S): CB 66.534 66.534 64.745 1.789 RESID 89 (S): H 9.007 9.007 8.400 0.607 RESID 90 (C): N 116.009 116.009 123.235 -7.226 RESID 90 (C): HA 5.421 5.421 4.255 1.166 RESID 90 (C): C 173.812 173.812 174.192 -0.380 RESID 90 (C): CA 53.084 53.084 58.473 -5.389 RESID 90 (C): CB 41.404 41.404 27.322 14.082 RESID 90 (C): H 8.806 8.806 8.505 0.301 RESID 91 (T): N 120.813 120.813 110.308 10.505 RESID 91 (T): HA 3.994 3.994 4.373 -0.379 RESID 91 (T): C 176.445 176.445 173.700 2.745 RESID 91 (T): CA 63.440 63.440 61.002 2.438 RESID 91 (T): CB 69.608 69.608 70.883 -1.275 RESID 91 (T): H 8.737 8.737 6.546 2.191 RESID 92 (K): N 124.963 124.963 121.718 3.245 RESID 92 (K): HA 4.104 4.104 4.187 -0.083 RESID 92 (K): C 172.310 172.310 177.666 -5.356 RESID 92 (K): CA 58.887 58.887 58.526 0.361 RESID 92 (K): CB 32.139 32.139 32.681 -0.542 RESID 92 (K): H 8.325 8.325 8.420 -0.095 RESID 93 (G): N 113.608 113.608 108.103 5.505 RESID 93 (G): C 175.127 175.127 173.027 2.100 RESID 93 (G): CA 44.711 44.711 44.484 0.227 RESID 93 (G): H 8.827 8.827 8.098 0.729 RESID 94 (Y): N 119.900 119.900 120.004 -0.104 RESID 94 (Y): HA 4.642 4.642 4.896 -0.254 RESID 94 (Y): C 174.548 174.548 173.555 0.993 RESID 94 (Y): CA 57.158 57.158 55.733 1.425 RESID 94 (Y): CB 40.194 40.194 39.834 0.360 RESID 94 (Y): H 8.281 8.281 7.640 0.641 RESID 95 (R): N 122.431 122.431 120.794 1.637 RESID 95 (R): HA 4.528 4.528 4.324 0.204 RESID 95 (R): C 175.179 175.179 174.136 1.043 RESID 95 (R): CA 54.553 54.553 54.548 0.005 RESID 95 (R): CB 32.201 32.201 32.317 -0.116 RESID 95 (R): H 9.608 9.608 8.516 1.092 RESID 96 (L): N 125.652 125.652 124.115 1.537 RESID 96 (L): HA 4.662 4.662 4.613 0.049 RESID 96 (L): C 172.420 172.420 176.780 -4.360 RESID 96 (L): CA 56.503 56.503 54.129 2.374 RESID 96 (L): CB 42.806 42.806 43.668 -0.862 RESID 96 (L): H 8.231 8.231 8.360 -0.129 RESID 97 (I): N 131.597 131.597 124.086 7.511 RESID 97 (I): HA 4.240 4.240 3.948 0.292 RESID 97 (I): C 174.158 174.158 177.138 -2.980 RESID 97 (I): CA 61.169 61.169 62.078 -0.909 RESID 97 (I): CB 37.803 37.803 37.840 -0.037 RESID 97 (I): H 9.661 9.661 8.462 1.199 RESID 98 (G): N 116.731 116.731 107.189 9.542 RESID 98 (G): C 176.923 176.923 174.116 2.807 RESID 98 (G): CA 43.064 43.064 44.307 -1.244 RESID 98 (G): H 8.465 8.465 7.983 0.482 RESID 99 (S): N 116.632 116.632 116.670 -0.038 RESID 99 (S): HA 4.509 4.509 4.421 0.088 RESID 99 (S): C 175.013 175.013 175.407 -0.394 RESID 99 (S): CA 58.328 58.328 58.422 -0.094 RESID 99 (S): CB 63.996 63.996 62.315 1.681 RESID 99 (S): H 8.759 8.759 8.419 0.340 RESID 100 (S): N 116.696 116.696 118.305 -1.609 RESID 100 (S): HA 4.447 4.447 4.364 0.083 RESID 100 (S): C 175.403 175.403 174.391 1.012 RESID 100 (S): CA 59.209 59.209 60.438 -1.229 RESID 100 (S): CB 64.035 64.035 63.855 0.180 RESID 100 (S): H 8.617 8.617 8.048 0.569 RESID 101 (S): N 115.247 115.247 115.892 -0.645 RESID 101 (S): HA 5.346 5.346 5.203 0.143 RESID 101 (S): C 176.888 176.888 173.301 3.587 RESID 101 (S): CA 57.021 57.021 57.307 -0.286 RESID 101 (S): CB 66.391 66.391 65.888 0.503 RESID 101 (S): H 7.952 7.952 7.506 0.446 RESID 102 (A): N 121.438 121.438 129.785 -8.347 RESID 102 (A): HA 5.087 5.087 4.889 0.198 RESID 102 (A): C 173.807 173.807 175.924 -2.117 RESID 102 (A): CA 51.823 51.823 51.130 0.693 RESID 102 (A): CB 24.071 24.071 21.840 2.231 RESID 102 (A): H 8.286 8.286 8.891 -0.605 RESID 103 (T): N 118.007 118.007 117.592 0.415 RESID 103 (T): HA 5.560 5.560 5.261 0.299 RESID 103 (T): C 176.159 176.159 174.259 1.900 RESID 103 (T): CA 61.342 61.342 61.991 -0.649 RESID 103 (T): CB 71.171 71.171 71.233 -0.062 RESID 103 (T): H 9.636 9.636 8.368 1.268 RESID 104 (C): N 127.602 127.602 128.077 -0.475 RESID 104 (C): HA 4.366 4.366 5.183 -0.817 RESID 104 (C): C 174.892 174.892 174.553 0.339 RESID 104 (C): CA 55.479 55.479 59.253 -3.774 RESID 104 (C): CB 39.185 39.185 26.588 12.597 RESID 104 (C): H 8.338 8.338 9.063 -0.725 RESID 105 (I): N 126.775 126.775 123.508 3.267 RESID 105 (I): HA 4.909 4.909 5.112 -0.203 RESID 105 (I): C 174.390 174.390 173.847 0.543 RESID 105 (I): CA 60.221 60.221 58.843 1.379 RESID 105 (I): CB 42.522 42.522 41.492 1.030 RESID 105 (I): H 9.375 9.375 9.393 -0.018 RESID 106 (I): N 118.256 118.256 122.347 -4.091 RESID 106 (I): HA 4.070 4.070 4.160 -0.090 RESID 106 (I): C 172.560 172.560 176.798 -4.238 RESID 106 (I): CA 61.889 61.889 60.334 1.555 RESID 106 (I): CB 39.685 39.685 36.468 3.217 RESID 106 (I): H 8.041 8.041 8.359 -0.318 RESID 107 (S): N 120.167 120.167 123.694 -3.527 RESID 107 (S): HA 4.376 4.376 4.251 0.125 RESID 107 (S): C 174.594 174.594 174.826 -0.232 RESID 107 (S): CA 57.111 57.111 60.335 -3.224 RESID 107 (S): CB 63.835 63.835 63.853 -0.018 RESID 107 (S): H 8.013 8.013 8.967 -0.954 RESID 108 (G): N 119.089 119.089 108.522 10.567 RESID 108 (G): C 174.665 174.665 172.724 1.941 RESID 108 (G): CA 47.488 47.488 45.238 2.250 RESID 108 (G): H 9.116 9.116 7.542 1.574 RESID 109 (D): N 127.143 127.143 119.504 7.639 RESID 109 (D): HA 4.761 4.761 4.776 -0.015 RESID 109 (D): C 173.724 173.724 175.921 -2.197 RESID 109 (D): CA 53.723 53.723 54.255 -0.532 RESID 109 (D): CB 41.232 41.232 41.516 -0.284 RESID 109 (D): H 8.845 8.845 8.373 0.472 RESID 110 (T): N 115.044 115.044 111.467 3.577 RESID 110 (T): HA 4.663 4.663 4.404 0.259 RESID 110 (T): C 175.636 175.636 172.264 3.372 RESID 110 (T): CA 58.612 58.612 60.200 -1.588 RESID 110 (T): CB 71.146 71.146 70.155 0.991 RESID 110 (T): H 8.134 8.134 7.201 0.933 RESID 111 (V): N 115.728 115.728 119.091 -3.363 RESID 111 (V): HA 5.315 5.315 4.810 0.505 RESID 111 (V): C 174.752 174.752 174.467 0.285 RESID 111 (V): CA 58.641 58.641 60.294 -1.653 RESID 111 (V): CB 33.824 33.824 32.687 1.137 RESID 111 (V): H 8.310 8.310 8.365 -0.055 RESID 112 (I): N 117.116 117.116 118.913 -1.797 RESID 112 (I): HA 4.506 4.506 4.644 -0.138 RESID 112 (I): C 174.637 174.637 174.214 0.423 RESID 112 (I): CA 59.495 59.495 58.945 0.550 RESID 112 (I): CB 43.191 43.191 41.814 1.377 RESID 112 (I): H 8.945 8.945 8.694 0.251 RESID 113 (W): N 121.755 121.755 120.951 0.804 RESID 113 (W): HA 5.107 5.107 5.036 0.071 RESID 113 (W): C 170.413 170.413 176.543 -6.130 RESID 113 (W): CA 56.377 56.377 57.053 -0.676 RESID 113 (W): CB 30.296 30.296 30.734 -0.438 RESID 113 (W): H 7.567 7.567 8.523 -0.956 RESID 114 (D): N 123.286 123.286 121.467 1.819 RESID 114 (D): HA 4.207 4.207 4.470 -0.263 RESID 114 (D): C 174.083 174.083 176.341 -2.258 RESID 114 (D): CA 55.401 55.401 56.121 -0.720 RESID 114 (D): CB 40.149 40.149 41.683 -1.534 RESID 114 (D): H 9.451 9.451 8.797 0.654 RESID 115 (Q): N 116.139 116.139 118.510 -2.371 RESID 115 (Q): HA 4.745 4.745 4.019 0.726 RESID 115 (Q): C 173.639 173.639 176.567 -2.928 RESID 115 (Q): CA 53.183 53.183 57.145 -3.962 RESID 115 (Q): CB 32.323 32.323 29.028 3.295 RESID 115 (Q): H 7.305 7.305 8.330 -1.025 RESID 116 (E): N 120.881 120.881 126.675 -5.794 RESID 116 (E): HA 4.330 4.330 4.225 0.105 RESID 116 (E): C 173.578 173.578 176.846 -3.268 RESID 116 (E): CA 55.157 55.157 58.068 -2.911 RESID 116 (E): CB 30.215 30.215 30.551 -0.336 RESID 116 (E): H 8.615 8.615 8.897 -0.282 RESID 117 (T): N 119.889 119.889 109.685 10.204 RESID 117 (T): HA 3.609 3.609 4.360 -0.751 RESID 117 (T): C 176.699 176.699 171.716 4.983 RESID 117 (T): CA 61.757 61.757 59.922 1.835 RESID 117 (T): CB 69.799 69.799 69.442 0.357 RESID 117 (T): H 8.075 8.075 7.711 0.364 RESID 118 (P): HA 4.532 4.532 4.316 0.216 RESID 118 (P): C 175.300 175.300 175.509 -0.209 RESID 118 (P): CA 62.360 62.360 62.834 -0.474 RESID 118 (P): CB 32.888 32.888 32.073 0.815 RESID 119 (I): N 114.729 114.729 121.552 -6.823 RESID 119 (I): HA 4.287 4.287 4.268 0.019 RESID 119 (I): C 174.748 174.748 175.132 -0.384 RESID 119 (I): CA 59.242 59.242 60.630 -1.388 RESID 119 (I): CB 41.184 41.184 41.447 -0.263 RESID 119 (I): H 7.874 7.874 7.899 -0.025 RESID 120 (C): N 123.444 123.444 126.051 -2.607 RESID 120 (C): HA 5.550 5.550 4.901 0.649 RESID 120 (C): C 175.583 175.583 175.230 0.353 RESID 120 (C): CA 53.694 53.694 58.309 -4.615 RESID 120 (C): CB 41.450 41.450 27.983 13.467 RESID 120 (C): H 8.583 8.583 8.709 -0.126 RESID 121 (D): N 124.459 124.459 125.352 -0.893 RESID 121 (D): HA 5.307 5.307 4.497 0.810 RESID 121 (D): C 174.495 174.495 176.285 -1.790 RESID 121 (D): CA 52.217 52.217 55.647 -3.430 RESID 121 (D): CB 44.403 44.403 41.898 2.505 RESID 121 (D): H 9.309 9.309 9.189 0.120 N HA C CA CB H RESID 3 (N): 3.303 0.917 0.585 -1.106 2.271 0.280 RESID 4 (A): 4.023 -0.221 -2.063 -0.842 -1.876 0.437 RESID 5 (P): ----- -0.723 -3.963 -0.019 -0.661 ----- RESID 6 (E): -0.044 -0.034 -3.342 0.152 -0.326 -0.002 RESID 7 (W): -0.663 -0.645 -0.845 2.098 -0.782 0.140 RESID 8 (L): -5.705 0.277 ----- -0.104 -0.932 0.213 RESID 9 (P): ----- 0.050 -4.159 -0.457 -0.198 ----- RESID 10 (F): -9.500 -0.212 0.332 -3.333 3.049 -1.790 RESID 11 (A): 2.978 -0.124 -0.458 1.446 3.226 -0.697 RESID 12 (R): -3.140 -0.055 4.952 ----- 0.741 1.029 RESID 13 (P): ----- -1.130 -5.479 -0.990 -1.021 ----- RESID 14 (T): -2.253 -0.420 -0.425 0.378 -0.657 -0.449 RESID 15 (Q): 1.033 0.083 -1.599 -3.058 1.684 -0.206 RESID 16 (L): 4.156 0.234 -5.427 -2.002 0.270 0.249 RESID 17 (T): 6.073 0.748 0.282 -4.386 1.297 0.245 RESID 18 (D): 4.857 -0.007 -2.146 -0.577 -1.903 0.791 RESID 19 (E): 1.506 -0.288 -1.775 1.444 -0.582 0.653 RESID 20 (F): -1.263 0.392 -1.432 -3.963 0.993 -0.055 RESID 21 (E): -0.581 0.449 0.089 -1.450 -0.211 -0.852 RESID 22 (F): -1.400 0.093 3.706 -0.672 -0.022 1.208 RESID 23 (P): ----- -0.101 -5.490 0.306 -0.039 ----- RESID 24 (I): 3.802 -0.564 -5.308 1.363 -0.612 -0.227 RESID 25 (G): 0.921 ----- 0.762 -0.301 ----- 0.541 RESID 26 (T): -1.446 -0.350 3.248 3.317 0.355 0.378 RESID 27 (Y): -1.069 0.998 -1.842 -1.666 1.509 -0.194 RESID 28 (L): -3.695 0.416 -3.408 -0.677 2.572 0.902 RESID 29 (N): 0.938 0.198 0.799 2.051 0.856 -0.043 RESID 30 (Y): 3.747 0.057 -0.070 0.271 4.587 1.406 RESID 31 (E): -8.752 0.104 -0.796 -1.454 0.023 0.059 RESID 32 (C): -3.090 -0.131 -2.045 -3.713 9.078 0.852 RESID 33 (R): -0.292 ----- 2.194 1.761 -0.260 -0.397 RESID 34 (P): ----- 0.072 ----- 0.463 -0.608 ----- RESID 35 (G): 2.158 ----- 4.279 -1.004 ----- -0.086 RESID 36 (Y): -2.040 -0.071 -1.210 -0.042 1.579 0.903 RESID 37 (S): -3.792 0.571 0.283 -4.088 1.768 0.986 RESID 38 (G): 4.262 ----- 2.153 0.723 ----- 0.508 RESID 39 (R): 2.471 0.037 1.249 1.752 -2.080 -0.036 RESID 40 (P): ----- 0.201 -1.896 1.221 -0.014 ----- RESID 41 (F): -2.917 0.402 1.866 0.034 0.059 0.019 RESID 42 (S): -5.921 1.356 1.206 -1.947 2.790 1.240 RESID 43 (I): -3.006 0.781 -0.282 -0.336 1.452 0.946 RESID 44 (I): -5.427 0.181 -3.006 0.725 2.456 0.927 RESID 45 (C): -0.989 -0.189 -0.292 -5.279 14.807 -0.751 RESID 46 (L): 7.734 0.082 -5.360 -2.058 1.687 0.536 RESID 47 (K): -5.253 -0.274 -2.428 2.061 -0.496 0.143 RESID 48 (N): -7.725 0.247 ----- -0.583 -1.216 -0.753 RESID 49 (S): 4.263 0.099 ----- -0.116 -0.503 0.757 RESID 50 (V): -0.512 0.662 -0.585 -5.987 2.717 -1.089 RESID 51 (W): 9.822 0.654 -5.225 -0.904 0.826 1.067 RESID 52 (T): 1.979 0.246 0.053 -0.409 1.252 0.288 RESID 53 (G): -0.625 ----- 0.930 0.634 ----- 0.351 RESID 54 (A): -0.717 0.300 -2.872 -1.533 2.208 0.236 RESID 55 (K): 0.887 -0.679 -3.310 3.276 -2.382 0.136 RESID 56 (D): 3.769 -0.367 -2.806 0.114 -0.174 -0.265 RESID 57 (R): -1.186 -0.258 -4.129 -1.362 2.224 -1.215 RESID 58 (C): -0.842 1.111 2.618 -4.835 14.168 -0.302 RESID 59 (R): 2.184 0.134 -1.843 -0.436 -0.701 0.307 RESID 60 (R): 2.080 -0.799 -4.074 3.296 0.011 0.629 RESID 61 (K): 5.233 -0.319 -1.903 2.283 0.653 0.451 RESID 62 (S): -1.863 0.440 0.295 -0.915 1.603 0.089 RESID 63 (C): -1.637 -0.376 1.597 2.479 12.929 -0.023 RESID 64 (R): -5.411 -0.476 -1.407 0.944 -1.695 -0.162 RESID 65 (N): 0.802 -0.443 1.121 1.573 -0.961 -0.272 RESID 67 (P): ----- 0.199 -5.021 -1.883 0.461 ----- RESID 68 (D): -0.414 0.159 -0.545 -2.102 0.107 0.193 RESID 69 (P): ----- -0.346 -4.632 -0.111 -2.009 ----- RESID 70 (V): 6.452 -0.041 -6.433 -0.198 -0.770 -0.400 RESID 71 (N): 1.263 -0.500 0.080 1.144 -1.916 0.799 RESID 72 (G): -2.526 ----- 3.085 2.067 ----- -0.211 RESID 73 (M): -2.025 0.395 -0.421 -0.603 4.027 0.604 RESID 74 (V): 3.105 0.445 0.524 -3.042 3.108 1.362 RESID 75 (H): -2.171 -0.044 1.838 -1.492 -4.553 0.724 RESID 76 (V): 2.623 -0.161 -2.065 1.341 -1.823 0.332 RESID 77 (I): -2.616 0.254 -4.506 -1.124 0.775 -0.640 RESID 78 (K): 4.985 0.128 -3.992 -0.178 0.138 1.488 RESID 79 (G): 0.758 ----- 1.808 -0.186 ----- -0.574 RESID 80 (I): -7.721 0.875 0.534 -0.765 2.296 0.184 RESID 81 (Q): -3.696 0.140 -1.349 1.478 -2.281 -0.147 RESID 82 (F): -3.105 -0.179 -2.198 -1.187 1.605 0.059 RESID 83 (G): 3.132 ----- 0.599 -0.125 ----- 0.737 RESID 84 (S): 0.860 -0.111 3.418 1.042 -0.072 0.816 RESID 85 (Q): -5.678 0.050 -2.169 -0.051 0.612 -0.330 RESID 86 (I): 0.255 -0.413 0.577 1.328 -1.098 -0.060 RESID 87 (K): -2.796 0.302 -0.503 -0.091 1.677 -1.261 RESID 88 (Y): -2.011 0.735 0.338 -0.390 4.466 -0.693 RESID 89 (S): -4.245 -0.458 2.707 1.822 1.789 0.607 RESID 90 (C): -7.226 1.166 -0.380 -5.389 14.082 0.301 RESID 91 (T): 10.505 -0.379 2.745 2.438 -1.275 2.191 RESID 92 (K): 3.245 -0.083 -5.356 0.361 -0.542 -0.095 RESID 93 (G): 5.505 ----- 2.100 0.227 ----- 0.729 RESID 94 (Y): -0.104 -0.254 0.993 1.425 0.360 0.641 RESID 95 (R): 1.637 0.204 1.043 0.005 -0.116 1.092 RESID 96 (L): 1.537 0.049 -4.360 2.374 -0.862 -0.129 RESID 97 (I): 7.511 0.292 -2.980 -0.909 -0.037 1.199 RESID 98 (G): 9.542 ----- 2.807 -1.244 ----- 0.482 RESID 99 (S): -0.038 0.088 -0.394 -0.094 1.681 0.340 RESID 100 (S): -1.609 0.083 1.012 -1.229 0.180 0.569 RESID 101 (S): -0.645 0.143 3.587 -0.286 0.503 0.446 RESID 102 (A): -8.347 0.198 -2.117 0.693 2.231 -0.605 RESID 103 (T): 0.415 0.299 1.900 -0.649 -0.062 1.268 RESID 104 (C): -0.475 -0.817 0.339 -3.774 12.597 -0.725 RESID 105 (I): 3.267 -0.203 0.543 1.379 1.030 -0.018 RESID 106 (I): -4.091 -0.090 -4.238 1.555 3.217 -0.318 RESID 107 (S): -3.527 0.125 -0.232 -3.224 -0.018 -0.954 RESID 108 (G): 10.567 ----- 1.941 2.250 ----- 1.574 RESID 109 (D): 7.639 -0.015 -2.197 -0.532 -0.284 0.472 RESID 110 (T): 3.577 0.259 3.372 -1.588 0.991 0.933 RESID 111 (V): -3.363 0.505 0.285 -1.653 1.137 -0.055 RESID 112 (I): -1.797 -0.138 0.423 0.550 1.377 0.251 RESID 113 (W): 0.804 0.071 -6.130 -0.676 -0.438 -0.956 RESID 114 (D): 1.819 -0.263 -2.258 -0.720 -1.534 0.654 RESID 115 (Q): -2.371 0.726 -2.928 -3.962 3.295 -1.025 RESID 116 (E): -5.794 0.105 -3.268 -2.911 -0.336 -0.282 RESID 117 (T): 10.204 -0.751 4.983 1.835 0.357 0.364 RESID 118 (P): ----- 0.216 -0.209 -0.474 0.815 ----- RESID 119 (I): -6.823 0.019 -0.384 -1.388 -0.263 -0.025 RESID 120 (C): -2.607 0.649 0.353 -4.615 13.467 -0.126 RESID 121 (D): -0.893 0.810 -1.790 -3.430 2.505 0.120 DATA CS_STAT_INFO N RMS: 4.275 ppm Count: 110 Average Difference: -0.044 +/- 4.294 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 128 Average Difference: -0.084 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 2.721 ppm Count: 115 Average Difference: 0.788 +/- 2.615 ppm DATA CS_STAT_INFO CA RMS: 1.998 ppm Count: 118 Average Difference: 0.459 +/- 1.953 ppm DATA CS_STAT_INFO CB RMS: 4.084 ppm Count: 109 Average Difference: -1.426 +/- 3.845 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 110 Average Difference: -0.209 +/- 0.685 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.443 -0.476 RESID 2 (C): HA 4.527 4.527 4.665 -0.138 RESID 2 (C): C 174.023 174.023 175.159 -1.136 RESID 2 (C): CA 58.972 58.972 58.936 0.036 RESID 2 (C): CB 45.059 45.059 27.504 17.555 RESID 2 (C): H 9.327 9.327 8.179 1.148 RESID 3 (N): N 119.722 119.722 114.921 4.801 RESID 3 (N): HA 5.249 5.249 4.638 0.611 RESID 3 (N): C 175.027 175.027 174.383 0.644 RESID 3 (N): CA 52.513 52.513 53.729 -1.216 RESID 3 (N): CB 39.643 39.643 37.482 2.161 RESID 3 (N): H 8.686 8.686 8.154 0.532 RESID 4 (A): N 122.403 122.403 118.520 3.883 RESID 4 (A): HA 4.429 4.429 4.554 -0.125 RESID 4 (A): C 173.517 173.517 176.296 -2.779 RESID 4 (A): CA 51.813 51.813 52.400 -0.587 RESID 4 (A): CB 16.987 16.987 18.748 -1.761 RESID 4 (A): H 8.401 8.401 8.439 -0.038 RESID 5 (P): HA 3.908 3.908 4.380 -0.472 RESID 5 (P): C 172.806 172.806 176.871 -4.065 RESID 5 (P): CA 62.451 62.451 63.973 -1.522 RESID 5 (P): CB 31.552 31.552 32.130 -0.578 RESID 6 (E): N 121.296 121.296 113.720 7.576 RESID 6 (E): HA 4.191 4.191 4.433 -0.242 RESID 6 (E): C 172.835 172.835 173.879 -1.044 RESID 6 (E): CA 56.175 56.175 55.782 0.393 RESID 6 (E): CB 29.964 29.964 29.610 0.354 RESID 6 (E): H 8.443 8.443 8.048 0.395 RESID 7 (W): N 124.746 124.746 123.714 1.032 RESID 7 (W): HA 3.932 3.932 4.886 -0.954 RESID 7 (W): C 174.236 174.236 174.938 -0.702 RESID 7 (W): CA 59.912 59.912 56.400 3.512 RESID 7 (W): CB 29.033 29.033 29.862 -0.829 RESID 7 (W): H 8.674 8.674 8.515 0.159 RESID 8 (L): N 125.782 125.782 131.461 -5.679 RESID 8 (L): HA 4.556 4.556 4.307 0.249 RESID 8 (L): CA 49.965 49.965 50.242 -0.277 RESID 8 (L): CB 42.893 42.893 43.042 -0.149 RESID 8 (L): H 7.922 7.922 8.353 -0.431 RESID 9 (P): HA 3.598 3.598 2.448 1.150 RESID 9 (P): C 172.961 172.961 176.782 -3.821 RESID 9 (P): CA 63.540 63.540 63.772 -0.232 RESID 9 (P): CB 31.437 31.437 31.047 0.390 RESID 10 (F): N 106.863 106.863 114.927 -8.064 RESID 10 (F): HA 3.609 3.609 4.129 -0.520 RESID 10 (F): C 175.535 175.535 175.805 -0.270 RESID 10 (F): CA 53.857 53.857 57.815 -3.958 RESID 10 (F): CB 40.775 40.775 37.758 3.017 RESID 10 (F): H 5.588 5.588 6.957 -1.369 RESID 11 (A): N 121.214 121.214 119.080 2.134 RESID 11 (A): HA 5.143 5.143 5.371 -0.228 RESID 11 (A): C 175.918 175.918 175.678 0.240 RESID 11 (A): CA 51.868 51.868 50.503 1.365 RESID 11 (A): CB 24.730 24.730 21.993 2.737 RESID 11 (A): H 6.349 6.349 7.481 -1.132 RESID 12 (R): N 117.160 117.160 119.798 -2.638 RESID 12 (R): HA 4.697 4.697 4.910 -0.213 RESID 12 (R): C 178.499 178.499 173.427 5.072 RESID 12 (R): CB 30.865 30.865 29.578 1.287 RESID 12 (R): H 9.219 9.219 8.040 1.179 RESID 13 (P): HA 3.669 3.669 4.545 -0.876 RESID 13 (P): C 171.555 171.555 176.684 -5.129 RESID 13 (P): CA 61.381 61.381 62.428 -1.047 RESID 13 (P): CB 31.548 31.548 32.531 -0.983 RESID 14 (T): N 112.823 112.823 113.342 -0.519 RESID 14 (T): HA 3.905 3.905 4.407 -0.502 RESID 14 (T): C 174.364 174.364 175.274 -0.910 RESID 14 (T): CA 63.180 63.180 62.262 0.918 RESID 14 (T): CB 68.154 68.154 69.457 -1.303 RESID 14 (T): H 8.062 8.062 8.173 -0.111 RESID 15 (Q): N 119.736 119.736 118.306 1.430 RESID 15 (Q): HA 4.501 4.501 4.398 0.103 RESID 15 (Q): C 174.815 174.815 176.923 -2.108 RESID 15 (Q): CA 54.367 54.367 57.366 -2.999 RESID 15 (Q): CB 31.116 31.116 29.291 1.825 RESID 15 (Q): H 7.758 7.758 8.021 -0.263 RESID 16 (L): N 124.583 124.583 119.300 5.283 RESID 16 (L): HA 4.361 4.361 4.256 0.105 RESID 16 (L): C 172.167 172.167 176.957 -4.790 RESID 16 (L): CA 55.297 55.297 56.273 -0.976 RESID 16 (L): CB 42.034 42.034 41.671 0.363 RESID 16 (L): H 8.458 8.458 8.234 0.224 RESID 17 (T): N 116.730 116.730 111.095 5.635 RESID 17 (T): HA 4.633 4.633 3.856 0.777 RESID 17 (T): C 175.703 175.703 175.728 -0.025 RESID 17 (T): CA 60.358 60.358 64.508 -4.150 RESID 17 (T): CB 70.110 70.110 68.707 1.403 RESID 17 (T): H 8.325 8.325 7.628 0.697 RESID 18 (D): N 122.839 122.839 119.294 3.545 RESID 18 (D): HA 4.742 4.742 4.813 -0.071 RESID 18 (D): C 173.642 173.642 175.449 -1.807 RESID 18 (D): CA 53.213 53.213 54.386 -1.173 RESID 18 (D): CB 39.922 39.922 42.703 -2.781 RESID 18 (D): H 8.487 8.487 7.568 0.919 RESID 19 (E): N 120.523 120.523 117.693 2.830 RESID 19 (E): HA 4.073 4.073 4.472 -0.399 RESID 19 (E): C 174.249 174.249 175.618 -1.369 RESID 19 (E): CA 56.150 56.150 55.075 1.075 RESID 19 (E): CB 29.343 29.343 29.302 0.041 RESID 19 (E): H 7.931 7.931 7.316 0.615 RESID 20 (F): N 118.500 118.500 121.707 -3.207 RESID 20 (F): HA 4.746 4.746 4.274 0.472 RESID 20 (F): C 174.885 174.885 175.956 -1.071 RESID 20 (F): CA 57.514 57.514 61.774 -4.260 RESID 20 (F): CB 40.483 40.483 39.555 0.928 RESID 20 (F): H 8.279 8.279 8.548 -0.269 RESID 21 (E): N 117.080 117.080 118.789 -1.709 RESID 21 (E): HA 5.010 5.010 4.538 0.472 RESID 21 (E): C 174.900 174.900 175.098 -0.198 RESID 21 (E): CA 54.273 54.273 55.280 -1.007 RESID 21 (E): CB 31.373 31.373 31.613 -0.240 RESID 21 (E): H 7.022 7.022 7.905 -0.883 RESID 22 (F): N 119.655 119.655 122.306 -2.651 RESID 22 (F): HA 4.969 4.969 4.931 0.038 RESID 22 (F): C 176.708 176.708 173.353 3.355 RESID 22 (F): CA 54.776 54.776 55.068 -0.292 RESID 22 (F): CB 41.746 41.746 40.366 1.380 RESID 22 (F): H 8.974 8.974 8.306 0.668 RESID 23 (P): HA 4.588 4.588 4.540 0.048 RESID 23 (P): C 171.163 171.163 176.383 -5.220 RESID 23 (P): CA 62.417 62.417 62.492 -0.075 RESID 23 (P): CB 32.655 32.655 32.571 0.084 RESID 24 (I): N 123.238 123.238 119.805 3.433 RESID 24 (I): HA 3.410 3.410 3.725 -0.315 RESID 24 (I): C 172.283 172.283 177.707 -5.424 RESID 24 (I): CA 64.046 64.046 62.657 1.389 RESID 24 (I): CB 37.449 37.449 37.400 0.049 RESID 24 (I): H 8.199 8.199 8.312 -0.114 RESID 25 (G): N 115.962 115.962 115.257 0.705 RESID 25 (G): C 174.927 174.927 173.743 1.184 RESID 25 (G): CA 44.423 44.423 44.892 -0.469 RESID 25 (G): H 9.061 9.061 8.409 0.652 RESID 26 (T): N 117.152 117.152 116.932 0.220 RESID 26 (T): HA 4.081 4.081 4.545 -0.464 RESID 26 (T): C 176.723 176.723 173.345 3.378 RESID 26 (T): CA 65.711 65.711 61.294 4.417 RESID 26 (T): CB 70.084 70.084 70.518 -0.434 RESID 26 (T): H 7.704 7.704 7.593 0.111 RESID 27 (Y): N 125.094 125.094 126.257 -1.163 RESID 27 (Y): HA 5.792 5.792 4.793 0.999 RESID 27 (Y): C 173.835 173.835 175.506 -1.671 RESID 27 (Y): CA 55.863 55.863 58.068 -2.204 RESID 27 (Y): CB 40.876 40.876 39.682 1.194 RESID 27 (Y): H 8.542 8.542 8.772 -0.230 RESID 28 (L): N 120.714 120.714 123.876 -3.162 RESID 28 (L): HA 4.784 4.784 4.683 0.101 RESID 28 (L): C 172.808 172.808 175.859 -3.051 RESID 28 (L): CA 53.183 53.183 53.336 -0.153 RESID 28 (L): CB 45.938 45.938 45.206 0.731 RESID 28 (L): H 9.000 9.000 8.168 0.832 RESID 29 (N): N 121.617 121.617 120.866 0.751 RESID 29 (N): HA 4.900 4.900 4.834 0.066 RESID 29 (N): C 174.783 174.783 173.957 0.826 RESID 29 (N): CA 54.232 54.232 52.617 1.615 RESID 29 (N): CB 39.191 39.191 38.824 0.367 RESID 29 (N): H 8.544 8.544 9.182 -0.638 RESID 30 (Y): N 126.738 126.738 125.648 1.090 RESID 30 (Y): HA 4.686 4.686 4.671 0.015 RESID 30 (Y): C 174.911 174.911 174.476 0.435 RESID 30 (Y): CA 56.901 56.901 56.934 -0.033 RESID 30 (Y): CB 44.842 44.842 41.213 3.629 RESID 30 (Y): H 9.324 9.324 8.102 1.222 RESID 31 (E): N 114.116 114.116 121.586 -7.470 RESID 31 (E): HA 4.710 4.710 4.705 0.005 RESID 31 (E): C 173.694 173.694 175.297 -1.603 RESID 31 (E): CA 53.119 53.119 54.544 -1.425 RESID 31 (E): CB 32.626 32.626 32.625 0.001 RESID 31 (E): H 8.553 8.553 8.576 -0.023 RESID 32 (C): N 121.086 121.086 122.085 -0.999 RESID 32 (C): HA 5.051 5.051 4.519 0.532 RESID 32 (C): C 173.553 173.553 175.570 -2.017 RESID 32 (C): CA 54.480 54.480 59.070 -4.590 RESID 32 (C): CB 37.487 37.487 28.426 9.061 RESID 32 (C): H 9.784 9.784 8.857 0.927 RESID 33 (R): N 123.418 123.418 122.461 0.957 RESID 33 (R): C 176.822 176.822 174.913 1.909 RESID 33 (R): CA 56.311 56.311 55.391 0.920 RESID 33 (R): CB 29.343 29.343 29.837 -0.494 RESID 33 (R): H 7.898 7.898 8.212 -0.314 RESID 34 (P): HA 4.380 4.380 4.407 -0.027 RESID 34 (P): CA 64.055 64.055 63.824 0.231 RESID 34 (P): CB 31.335 31.335 31.863 -0.528 RESID 35 (G): N 111.039 111.039 109.247 1.792 RESID 35 (G): C 177.546 177.546 174.260 3.286 RESID 35 (G): CA 43.899 43.899 44.525 -0.626 RESID 35 (G): H 8.378 8.378 8.532 -0.154 RESID 36 (Y): N 116.682 116.682 119.114 -2.432 RESID 36 (Y): HA 5.021 5.021 4.498 0.523 RESID 36 (Y): C 174.005 174.005 175.558 -1.553 RESID 36 (Y): CA 56.495 56.495 58.199 -1.704 RESID 36 (Y): CB 40.981 40.981 38.713 2.268 RESID 36 (Y): H 8.175 8.175 7.402 0.773 RESID 37 (S): N 115.855 115.855 118.281 -2.426 RESID 37 (S): HA 4.819 4.819 4.214 0.605 RESID 37 (S): C 175.442 175.442 175.705 -0.263 RESID 37 (S): CA 56.534 56.534 60.341 -3.807 RESID 37 (S): CB 65.642 65.642 63.521 2.121 RESID 37 (S): H 9.711 9.711 8.762 0.949 RESID 38 (G): N 113.435 113.435 108.893 4.542 RESID 38 (G): C 175.876 175.876 173.438 2.438 RESID 38 (G): CA 45.268 45.268 44.574 0.695 RESID 38 (G): H 8.288 8.288 8.208 0.080 RESID 39 (R): N 124.199 124.199 123.266 0.933 RESID 39 (R): HA 4.739 4.739 4.548 0.191 RESID 39 (R): C 175.413 175.413 174.735 0.678 RESID 39 (R): CA 54.740 54.740 54.460 0.280 RESID 39 (R): CB 29.634 29.634 31.081 -1.447 RESID 39 (R): H 8.350 8.350 8.276 0.074 RESID 40 (P): HA 4.658 4.658 4.696 -0.038 RESID 40 (P): C 173.702 173.702 175.800 -2.098 RESID 40 (P): CA 64.470 64.470 63.167 1.303 RESID 40 (P): CB 32.188 32.188 32.158 0.030 RESID 41 (F): N 118.388 118.388 124.029 -5.641 RESID 41 (F): HA 5.163 5.163 4.822 0.341 RESID 41 (F): C 176.886 176.886 173.554 3.332 RESID 41 (F): CA 55.566 55.566 57.016 -1.450 RESID 41 (F): CB 41.264 41.264 43.111 -1.847 RESID 41 (F): H 8.017 8.017 8.127 -0.110 RESID 42 (S): N 114.056 114.056 119.199 -5.143 RESID 42 (S): HA 5.771 5.771 5.147 0.624 RESID 42 (S): C 174.978 174.978 172.873 2.105 RESID 42 (S): CA 56.668 56.668 55.780 0.888 RESID 42 (S): CB 66.152 66.152 64.831 1.321 RESID 42 (S): H 8.540 8.540 7.581 0.959 RESID 43 (I): N 115.669 115.669 120.987 -5.318 RESID 43 (I): HA 5.065 5.065 4.192 0.873 RESID 43 (I): C 174.535 174.535 174.584 -0.049 RESID 43 (I): CA 60.044 60.044 60.701 -0.657 RESID 43 (I): CB 40.355 40.355 38.838 1.517 RESID 43 (I): H 8.637 8.637 8.068 0.569 RESID 44 (I): N 120.215 120.215 125.379 -5.164 RESID 44 (I): HA 5.286 5.286 4.978 0.308 RESID 44 (I): C 174.033 174.033 176.071 -2.038 RESID 44 (I): CA 59.656 59.656 58.783 0.873 RESID 44 (I): CB 42.330 42.330 39.707 2.623 RESID 44 (I): H 8.687 8.687 8.016 0.671 RESID 45 (C): N 126.257 126.257 127.769 -1.512 RESID 45 (C): HA 3.752 3.752 4.020 -0.268 RESID 45 (C): C 174.946 174.946 174.660 0.286 RESID 45 (C): CA 55.066 55.066 59.985 -4.919 RESID 45 (C): CB 38.611 38.611 24.344 14.267 RESID 45 (C): H 7.993 7.993 8.445 -0.452 RESID 46 (L): N 132.514 132.514 127.017 5.497 RESID 46 (L): HA 4.416 4.416 4.399 0.017 RESID 46 (L): C 172.195 172.195 176.233 -4.038 RESID 46 (L): CA 54.344 54.344 55.627 -1.283 RESID 46 (L): CB 44.204 44.204 43.244 0.960 RESID 46 (L): H 8.826 8.826 7.855 0.971 RESID 47 (K): N 115.254 115.254 121.021 -5.767 RESID 47 (K): HA 3.988 3.988 4.204 -0.216 RESID 47 (K): C 173.781 173.781 176.487 -2.706 RESID 47 (K): CA 57.983 57.983 56.821 1.162 RESID 47 (K): CB 31.208 31.208 32.547 -1.339 RESID 47 (K): H 7.949 7.949 7.824 0.125 RESID 48 (N): N 115.283 115.283 124.782 -9.499 RESID 48 (N): HA 4.536 4.536 4.406 0.130 RESID 48 (N): CA 53.540 53.540 54.341 -0.801 RESID 48 (N): CB 36.372 36.372 36.992 -0.620 RESID 48 (N): H 8.432 8.432 9.212 -0.780 RESID 49 (S): N 110.595 110.595 105.604 4.991 RESID 49 (S): HA 3.969 3.969 3.830 0.139 RESID 49 (S): CA 59.790 59.790 60.517 -0.727 RESID 49 (S): CB 60.870 60.870 61.425 -0.555 RESID 49 (S): H 8.457 8.457 8.122 0.335 RESID 50 (V): N 117.680 117.680 118.197 -0.517 RESID 50 (V): HA 4.333 4.333 3.876 0.457 RESID 50 (V): C 175.347 175.347 175.382 -0.035 RESID 50 (V): CA 59.884 59.884 65.136 -5.252 RESID 50 (V): CB 34.837 34.837 32.994 1.843 RESID 50 (V): H 6.840 6.840 7.768 -0.928 RESID 51 (W): N 123.510 123.510 114.499 9.011 RESID 51 (W): HA 5.322 5.322 5.124 0.198 RESID 51 (W): C 170.736 170.736 177.383 -6.647 RESID 51 (W): CA 55.937 55.937 56.783 -0.847 RESID 51 (W): CB 30.791 30.791 32.380 -1.589 RESID 51 (W): H 8.310 8.310 7.592 0.718 RESID 52 (T): N 115.962 115.962 115.817 0.145 RESID 52 (T): HA 4.656 4.656 4.181 0.475 RESID 52 (T): C 175.780 175.780 176.297 -0.517 RESID 52 (T): CA 61.376 61.376 65.374 -3.998 RESID 52 (T): CB 70.723 70.723 69.472 1.251 RESID 52 (T): H 9.026 9.026 8.889 0.137 RESID 53 (G): N 108.521 108.521 107.277 1.244 RESID 53 (G): C 174.881 174.881 173.409 1.472 RESID 53 (G): CA 45.344 45.344 45.031 0.313 RESID 53 (G): H 8.292 8.292 7.916 0.376 RESID 54 (A): N 121.857 121.857 121.461 0.396 RESID 54 (A): HA 4.153 4.153 3.876 0.277 RESID 54 (A): C 172.786 172.786 176.167 -3.381 RESID 54 (A): CA 51.697 51.697 52.689 -0.992 RESID 54 (A): CB 19.714 19.714 17.585 2.129 RESID 54 (A): H 8.443 8.443 8.214 0.229 RESID 55 (K): N 118.318 118.318 118.757 -0.439 RESID 55 (K): HA 3.744 3.744 4.159 -0.415 RESID 55 (K): C 172.519 172.519 176.534 -4.015 RESID 55 (K): CA 57.944 57.944 56.578 1.366 RESID 55 (K): CB 32.632 32.632 32.870 -0.238 RESID 55 (K): H 7.612 7.612 7.835 -0.223 RESID 56 (D): N 119.214 119.214 123.374 -4.160 RESID 56 (D): HA 4.117 4.117 4.420 -0.303 RESID 56 (D): C 173.700 173.700 176.007 -2.307 RESID 56 (D): CA 55.384 55.384 55.737 -0.353 RESID 56 (D): CB 39.170 39.170 39.638 -0.468 RESID 56 (D): H 8.555 8.555 9.071 -0.516 RESID 57 (R): N 116.006 116.006 116.224 -0.218 RESID 57 (R): HA 3.880 3.880 3.955 -0.075 RESID 57 (R): C 171.638 171.638 176.120 -4.482 RESID 57 (R): CA 55.927 55.927 57.796 -1.869 RESID 57 (R): CB 32.157 32.157 30.720 1.437 RESID 57 (R): H 7.352 7.352 8.258 -0.906 RESID 58 (C): N 115.000 115.000 115.562 -0.562 RESID 58 (C): HA 5.574 5.574 4.624 0.950 RESID 58 (C): C 175.576 175.576 174.165 1.411 RESID 58 (C): CA 52.852 52.852 58.114 -5.261 RESID 58 (C): CB 43.576 43.576 27.427 16.149 RESID 58 (C): H 7.587 7.587 8.017 -0.430 RESID 59 (R): N 123.440 123.440 121.428 2.012 RESID 59 (R): HA 4.760 4.760 4.517 0.243 RESID 59 (R): C 173.566 173.566 174.383 -0.817 RESID 59 (R): CA 54.239 54.239 54.722 -0.483 RESID 59 (R): CB 32.802 32.802 33.901 -1.099 RESID 59 (R): H 8.984 8.984 8.649 0.335 RESID 60 (R): N 125.644 125.644 121.372 4.272 RESID 60 (R): HA 3.651 3.651 4.268 -0.617 RESID 60 (R): C 172.119 172.119 174.888 -2.769 RESID 60 (R): CA 58.298 58.298 54.584 3.715 RESID 60 (R): CB 31.268 31.268 31.875 -0.607 RESID 60 (R): H 9.163 9.163 8.391 0.772 RESID 61 (K): N 124.217 124.217 122.656 1.561 RESID 61 (K): HA 4.117 4.117 4.278 -0.161 RESID 61 (K): C 173.791 173.791 176.463 -2.672 RESID 61 (K): CA 57.198 57.198 55.392 1.806 RESID 61 (K): CB 35.214 35.214 33.462 1.752 RESID 61 (K): H 8.601 8.601 8.258 0.343 RESID 62 (S): N 114.120 114.120 117.646 -3.526 RESID 62 (S): HA 4.765 4.765 4.476 0.289 RESID 62 (S): C 175.019 175.019 175.059 -0.040 RESID 62 (S): CA 58.227 58.227 58.960 -0.733 RESID 62 (S): CB 65.387 65.387 63.681 1.706 RESID 62 (S): H 8.494 8.494 8.399 0.095 RESID 63 (C): N 122.858 122.858 123.754 -0.896 RESID 63 (C): HA 4.068 4.068 4.477 -0.409 RESID 63 (C): C 176.076 176.076 174.270 1.806 RESID 63 (C): CA 61.267 61.267 58.285 2.982 RESID 63 (C): CB 40.768 40.768 29.059 11.709 RESID 63 (C): H 8.359 8.359 7.991 0.368 RESID 64 (R): N 118.145 118.145 120.118 -1.973 RESID 64 (R): HA 4.166 4.166 4.654 -0.488 RESID 64 (R): C 173.077 173.077 174.413 -1.336 RESID 64 (R): CA 55.980 55.980 55.335 0.645 RESID 64 (R): CB 30.459 30.459 32.903 -2.443 RESID 64 (R): H 8.496 8.496 8.702 -0.206 RESID 65 (N): N 122.302 122.302 119.607 2.695 RESID 65 (N): HA 4.734 4.734 5.121 -0.387 RESID 65 (N): C 175.117 175.117 174.023 1.094 RESID 65 (N): CA 52.112 52.112 51.551 0.561 RESID 65 (N): CB 38.367 38.367 39.584 -1.217 RESID 65 (N): H 8.691 8.691 8.983 -0.292 RESID 67 (P): HA 4.483 4.483 4.353 0.130 RESID 67 (P): C 172.228 172.228 176.767 -4.539 RESID 67 (P): CA 61.666 61.666 63.389 -1.723 RESID 67 (P): CB 32.487 32.487 31.951 0.536 RESID 68 (D): N 118.184 118.184 118.237 -0.053 RESID 68 (D): HA 4.642 4.642 4.398 0.244 RESID 68 (D): C 173.951 173.951 173.933 0.018 RESID 68 (D): CA 53.179 53.179 55.075 -1.896 RESID 68 (D): CB 40.499 40.499 39.853 0.646 RESID 68 (D): H 8.201 8.201 7.995 0.206 RESID 69 (P): HA 4.236 4.236 4.506 -0.270 RESID 69 (P): C 172.350 172.350 177.505 -5.155 RESID 69 (P): CA 61.911 61.911 62.495 -0.584 RESID 69 (P): CB 31.235 31.235 32.609 -1.374 RESID 70 (V): N 125.745 125.745 120.389 5.356 RESID 70 (V): HA 3.659 3.659 3.677 -0.018 RESID 70 (V): C 171.231 171.231 177.712 -6.481 RESID 70 (V): CA 64.664 64.664 65.743 -1.079 RESID 70 (V): CB 30.851 30.851 31.886 -1.035 RESID 70 (V): H 8.251 8.251 8.476 -0.225 RESID 71 (N): N 119.702 119.702 117.859 1.843 RESID 71 (N): HA 4.001 4.001 4.457 -0.456 RESID 71 (N): C 176.167 176.167 176.139 0.028 RESID 71 (N): CA 55.520 55.520 54.758 0.763 RESID 71 (N): CB 36.242 36.242 38.510 -2.268 RESID 71 (N): H 8.994 8.994 8.524 0.470 RESID 72 (G): N 104.254 104.254 106.466 -2.212 RESID 72 (G): C 177.732 177.732 173.816 3.916 RESID 72 (G): CA 47.098 47.098 45.297 1.801 RESID 72 (G): H 7.637 7.637 8.250 -0.613 RESID 73 (M): N 116.529 116.529 120.853 -4.324 RESID 73 (M): HA 4.887 4.887 4.606 0.281 RESID 73 (M): C 175.128 175.128 174.056 1.072 RESID 73 (M): CA 54.890 54.890 54.553 0.337 RESID 73 (M): CB 36.837 36.837 32.359 4.478 RESID 73 (M): H 8.819 8.819 7.956 0.863 RESID 74 (V): N 122.511 122.511 125.006 -2.495 RESID 74 (V): HA 4.603 4.603 4.670 -0.067 RESID 74 (V): C 176.573 176.573 176.661 -0.088 RESID 74 (V): CA 59.009 59.009 60.113 -1.104 RESID 74 (V): CB 34.502 34.502 33.756 0.746 RESID 74 (V): H 8.796 8.796 7.942 0.854 RESID 75 (H): N 125.200 125.200 126.469 -1.269 RESID 75 (H): HA 4.714 4.714 4.354 0.360 RESID 75 (H): C 175.500 175.500 175.590 -0.090 RESID 75 (H): CA 53.685 53.685 58.052 -4.367 RESID 75 (H): CB 29.008 29.008 30.255 -1.247 RESID 75 (H): H 8.977 8.977 8.386 0.592 RESID 76 (V): N 127.456 127.456 118.641 8.815 RESID 76 (V): HA 4.172 4.172 3.666 0.506 RESID 76 (V): C 173.257 173.257 175.679 -2.422 RESID 76 (V): CA 62.198 62.198 62.510 -0.312 RESID 76 (V): CB 31.340 31.340 31.532 -0.192 RESID 76 (V): H 8.926 8.926 7.844 1.082 RESID 77 (I): N 126.756 126.756 126.222 0.534 RESID 77 (I): HA 4.151 4.151 3.848 0.303 RESID 77 (I): C 172.744 172.744 177.250 -4.506 RESID 77 (I): CA 62.934 62.934 63.713 -0.779 RESID 77 (I): CB 39.172 39.172 38.072 1.100 RESID 77 (I): H 7.978 7.978 8.161 -0.183 RESID 78 (K): N 123.427 123.427 117.218 6.209 RESID 78 (K): HA 4.577 4.577 4.435 0.142 RESID 78 (K): C 172.800 172.800 177.508 -4.708 RESID 78 (K): CA 55.383 55.383 55.209 0.174 RESID 78 (K): CB 32.852 32.852 33.077 -0.225 RESID 78 (K): H 9.415 9.415 8.069 1.345 RESID 79 (G): N 108.777 108.777 106.396 2.381 RESID 79 (G): C 176.221 176.221 174.728 1.493 RESID 79 (G): CA 44.882 44.882 44.946 -0.064 RESID 79 (G): H 7.857 7.857 8.376 -0.519 RESID 80 (I): N 109.131 109.131 116.285 -7.154 RESID 80 (I): HA 4.958 4.958 4.149 0.809 RESID 80 (I): C 174.883 174.883 174.023 0.860 RESID 80 (I): CA 60.657 60.657 61.006 -0.349 RESID 80 (I): CB 38.711 38.711 36.367 2.344 RESID 80 (I): H 8.076 8.076 7.971 0.105 RESID 81 (Q): N 116.732 116.732 120.603 -3.871 RESID 81 (Q): HA 4.666 4.666 4.633 0.033 RESID 81 (Q): C 172.989 172.989 173.871 -0.882 RESID 81 (Q): CA 55.501 55.501 54.103 1.398 RESID 81 (Q): CB 30.674 30.674 32.526 -1.851 RESID 81 (Q): H 7.682 7.682 7.935 -0.253 RESID 82 (F): N 119.773 119.773 124.151 -4.378 RESID 82 (F): HA 3.880 3.880 4.051 -0.171 RESID 82 (F): C 173.680 173.680 176.705 -3.025 RESID 82 (F): CA 58.685 58.685 59.610 -0.925 RESID 82 (F): CB 40.119 40.119 39.189 0.930 RESID 82 (F): H 8.615 8.615 8.002 0.613 RESID 83 (G): N 119.507 119.507 114.858 4.649 RESID 83 (G): C 174.662 174.662 173.729 0.933 RESID 83 (G): CA 44.491 44.491 44.388 0.103 RESID 83 (G): H 9.086 9.086 8.355 0.731 RESID 84 (S): N 118.128 118.128 117.112 1.016 RESID 84 (S): HA 4.415 4.415 4.439 -0.024 RESID 84 (S): C 177.247 177.247 173.479 3.768 RESID 84 (S): CA 60.111 60.111 59.137 0.974 RESID 84 (S): CB 64.281 64.281 64.743 -0.463 RESID 84 (S): H 8.573 8.573 7.681 0.892 RESID 85 (Q): N 119.913 119.913 125.537 -5.624 RESID 85 (Q): HA 5.819 5.819 5.842 -0.023 RESID 85 (Q): C 172.795 172.795 175.013 -2.218 RESID 85 (Q): CA 54.165 54.165 54.002 0.163 RESID 85 (Q): CB 32.744 32.744 32.297 0.447 RESID 85 (Q): H 8.211 8.211 8.486 -0.275 RESID 86 (I): N 119.724 119.724 119.865 -0.141 RESID 86 (I): HA 4.757 4.757 4.557 0.200 RESID 86 (I): C 174.969 174.969 173.368 1.601 RESID 86 (I): CA 59.827 59.827 58.880 0.947 RESID 86 (I): CB 40.794 40.794 41.159 -0.365 RESID 86 (I): H 9.215 9.215 9.070 0.145 RESID 87 (K): N 117.135 117.135 121.357 -4.222 RESID 87 (K): HA 5.235 5.235 4.839 0.396 RESID 87 (K): C 174.599 174.599 175.432 -0.833 RESID 87 (K): CA 53.713 53.713 54.687 -0.974 RESID 87 (K): CB 36.827 36.827 34.574 2.253 RESID 87 (K): H 7.600 7.600 8.352 -0.752 RESID 88 (Y): N 119.004 119.004 124.132 -5.128 RESID 88 (Y): HA 5.422 5.422 4.873 0.549 RESID 88 (Y): C 174.407 174.407 175.097 -0.690 RESID 88 (Y): CA 56.935 56.935 57.589 -0.653 RESID 88 (Y): CB 43.959 43.959 38.976 4.983 RESID 88 (Y): H 8.601 8.601 8.977 -0.376 RESID 89 (S): N 113.228 113.228 117.898 -4.670 RESID 89 (S): HA 4.668 4.668 5.175 -0.507 RESID 89 (S): C 177.136 177.136 173.375 3.761 RESID 89 (S): CA 57.291 57.291 56.469 0.822 RESID 89 (S): CB 66.534 66.534 65.384 1.150 RESID 89 (S): H 9.007 9.007 7.866 1.141 RESID 90 (C): N 116.009 116.009 123.428 -7.419 RESID 90 (C): HA 5.421 5.421 4.465 0.956 RESID 90 (C): C 173.812 173.812 174.189 -0.377 RESID 90 (C): CA 53.084 53.084 57.227 -4.144 RESID 90 (C): CB 41.404 41.404 27.156 14.248 RESID 90 (C): H 8.806 8.806 7.651 1.155 RESID 91 (T): N 120.813 120.813 117.074 3.739 RESID 91 (T): HA 3.994 3.994 4.011 -0.017 RESID 91 (T): C 176.445 176.445 173.904 2.541 RESID 91 (T): CA 63.440 63.440 62.713 0.727 RESID 91 (T): CB 69.608 69.608 69.325 0.283 RESID 91 (T): H 8.737 8.737 7.386 1.351 RESID 92 (K): N 124.963 124.963 125.313 -0.350 RESID 92 (K): HA 4.104 4.104 4.165 -0.061 RESID 92 (K): C 172.310 172.310 177.893 -5.583 RESID 92 (K): CA 58.887 58.887 57.612 1.275 RESID 92 (K): CB 32.139 32.139 32.430 -0.291 RESID 92 (K): H 8.325 8.325 8.347 -0.022 RESID 93 (G): N 113.608 113.608 112.729 0.879 RESID 93 (G): C 175.127 175.127 173.628 1.499 RESID 93 (G): CA 44.711 44.711 45.439 -0.728 RESID 93 (G): H 8.827 8.827 8.824 0.003 RESID 94 (Y): N 119.900 119.900 119.620 0.280 RESID 94 (Y): HA 4.642 4.642 4.963 -0.321 RESID 94 (Y): C 174.548 174.548 173.806 0.742 RESID 94 (Y): CA 57.158 57.158 55.893 1.265 RESID 94 (Y): CB 40.194 40.194 40.548 -0.354 RESID 94 (Y): H 8.281 8.281 7.817 0.464 RESID 95 (R): N 122.431 122.431 118.952 3.479 RESID 95 (R): HA 4.528 4.528 3.989 0.539 RESID 95 (R): C 175.179 175.179 173.485 1.694 RESID 95 (R): CA 54.553 54.553 54.184 0.369 RESID 95 (R): CB 32.201 32.201 32.320 -0.119 RESID 95 (R): H 9.608 9.608 8.270 1.338 RESID 96 (L): N 125.652 125.652 122.929 2.723 RESID 96 (L): HA 4.662 4.662 4.889 -0.227 RESID 96 (L): C 172.420 172.420 176.434 -4.014 RESID 96 (L): CA 56.503 56.503 53.852 2.651 RESID 96 (L): CB 42.806 42.806 43.934 -1.128 RESID 96 (L): H 8.231 8.231 8.196 0.035 RESID 97 (I): N 131.597 131.597 124.972 6.625 RESID 97 (I): HA 4.240 4.240 3.938 0.302 RESID 97 (I): C 174.158 174.158 176.779 -2.621 RESID 97 (I): CA 61.169 61.169 62.204 -1.035 RESID 97 (I): CB 37.803 37.803 37.609 0.194 RESID 97 (I): H 9.661 9.661 7.995 1.666 RESID 98 (G): N 116.731 116.731 107.018 9.713 RESID 98 (G): C 176.923 176.923 173.666 3.257 RESID 98 (G): CA 43.064 43.064 43.458 -0.394 RESID 98 (G): H 8.465 8.465 7.526 0.939 RESID 99 (S): N 116.632 116.632 114.700 1.932 RESID 99 (S): HA 4.509 4.509 4.465 0.044 RESID 99 (S): C 175.013 175.013 175.832 -0.819 RESID 99 (S): CA 58.328 58.328 58.604 -0.276 RESID 99 (S): CB 63.996 63.996 63.867 0.129 RESID 99 (S): H 8.759 8.759 8.546 0.213 RESID 100 (S): N 116.696 116.696 119.654 -2.958 RESID 100 (S): HA 4.447 4.447 4.830 -0.383 RESID 100 (S): C 175.403 175.403 174.619 0.784 RESID 100 (S): CA 59.209 59.209 58.690 0.519 RESID 100 (S): CB 64.035 64.035 63.575 0.460 RESID 100 (S): H 8.617 8.617 8.702 -0.085 RESID 101 (S): N 115.247 115.247 115.414 -0.167 RESID 101 (S): HA 5.346 5.346 5.253 0.093 RESID 101 (S): C 176.888 176.888 172.268 4.620 RESID 101 (S): CA 57.021 57.021 57.413 -0.392 RESID 101 (S): CB 66.391 66.391 66.368 0.023 RESID 101 (S): H 7.952 7.952 7.535 0.417 RESID 102 (A): N 121.438 121.438 122.245 -0.807 RESID 102 (A): HA 5.087 5.087 5.482 -0.395 RESID 102 (A): C 173.807 173.807 176.192 -2.385 RESID 102 (A): CA 51.823 51.823 50.824 0.999 RESID 102 (A): CB 24.071 24.071 22.761 1.310 RESID 102 (A): H 8.286 8.286 8.904 -0.618 RESID 103 (T): N 118.007 118.007 119.274 -1.267 RESID 103 (T): HA 5.560 5.560 5.410 0.150 RESID 103 (T): C 176.159 176.159 173.708 2.451 RESID 103 (T): CA 61.342 61.342 61.427 -0.085 RESID 103 (T): CB 71.171 71.171 71.004 0.167 RESID 103 (T): H 9.636 9.636 9.848 -0.212 RESID 104 (C): N 127.602 127.602 128.752 -1.150 RESID 104 (C): HA 4.366 4.366 4.848 -0.482 RESID 104 (C): C 174.892 174.892 173.562 1.330 RESID 104 (C): CA 55.479 55.479 57.661 -2.183 RESID 104 (C): CB 39.185 39.185 26.034 13.151 RESID 104 (C): H 8.338 8.338 8.863 -0.525 RESID 105 (I): N 126.775 126.775 123.870 2.905 RESID 105 (I): HA 4.909 4.909 5.082 -0.173 RESID 105 (I): C 174.390 174.390 173.736 0.654 RESID 105 (I): CA 60.221 60.221 58.896 1.325 RESID 105 (I): CB 42.522 42.522 41.907 0.614 RESID 105 (I): H 9.375 9.375 9.224 0.151 RESID 106 (I): N 118.256 118.256 122.114 -3.858 RESID 106 (I): HA 4.070 4.070 4.124 -0.054 RESID 106 (I): C 172.560 172.560 177.167 -4.607 RESID 106 (I): CA 61.889 61.889 60.429 1.460 RESID 106 (I): CB 39.685 39.685 36.411 3.274 RESID 106 (I): H 8.041 8.041 8.733 -0.692 RESID 107 (S): N 120.167 120.167 124.940 -4.773 RESID 107 (S): HA 4.376 4.376 4.334 0.042 RESID 107 (S): C 174.594 174.594 175.252 -0.658 RESID 107 (S): CA 57.111 57.111 59.868 -2.757 RESID 107 (S): CB 63.835 63.835 64.128 -0.293 RESID 107 (S): H 8.013 8.013 9.032 -1.019 RESID 108 (G): N 119.089 119.089 110.672 8.417 RESID 108 (G): C 174.665 174.665 175.463 -0.798 RESID 108 (G): CA 47.488 47.488 45.538 1.950 RESID 108 (G): H 9.116 9.116 7.536 1.580 RESID 109 (D): N 127.143 127.143 123.394 3.749 RESID 109 (D): HA 4.761 4.761 4.528 0.233 RESID 109 (D): C 173.724 173.724 176.843 -3.119 RESID 109 (D): CA 53.723 53.723 56.218 -2.494 RESID 109 (D): CB 41.232 41.232 40.994 0.238 RESID 109 (D): H 8.845 8.845 8.543 0.302 RESID 110 (T): N 115.044 115.044 110.316 4.728 RESID 110 (T): HA 4.663 4.663 4.509 0.154 RESID 110 (T): C 175.636 175.636 172.477 3.159 RESID 110 (T): CA 58.612 58.612 60.983 -2.371 RESID 110 (T): CB 71.146 71.146 71.595 -0.449 RESID 110 (T): H 8.134 8.134 7.395 0.739 RESID 111 (V): N 115.728 115.728 119.260 -3.532 RESID 111 (V): HA 5.315 5.315 4.968 0.347 RESID 111 (V): C 174.752 174.752 174.289 0.463 RESID 111 (V): CA 58.641 58.641 60.209 -1.567 RESID 111 (V): CB 33.824 33.824 32.675 1.149 RESID 111 (V): H 8.310 8.310 8.441 -0.131 RESID 112 (I): N 117.116 117.116 118.966 -1.850 RESID 112 (I): HA 4.506 4.506 4.677 -0.171 RESID 112 (I): C 174.637 174.637 174.364 0.273 RESID 112 (I): CA 59.495 59.495 59.104 0.391 RESID 112 (I): CB 43.191 43.191 41.910 1.281 RESID 112 (I): H 8.945 8.945 8.706 0.239 RESID 113 (W): N 121.755 121.755 121.169 0.586 RESID 113 (W): HA 5.107 5.107 5.005 0.102 RESID 113 (W): C 170.413 170.413 176.926 -6.513 RESID 113 (W): CA 56.377 56.377 56.739 -0.361 RESID 113 (W): CB 30.296 30.296 31.126 -0.830 RESID 113 (W): H 7.567 7.567 8.696 -1.129 RESID 114 (D): N 123.286 123.286 119.242 4.044 RESID 114 (D): HA 4.207 4.207 4.509 -0.302 RESID 114 (D): C 174.083 174.083 176.586 -2.503 RESID 114 (D): CA 55.401 55.401 54.668 0.733 RESID 114 (D): CB 40.149 40.149 40.914 -0.765 RESID 114 (D): H 9.451 9.451 8.647 0.804 RESID 115 (Q): N 116.139 116.139 119.516 -3.377 RESID 115 (Q): HA 4.745 4.745 4.191 0.554 RESID 115 (Q): C 173.639 173.639 177.190 -3.551 RESID 115 (Q): CA 53.183 53.183 56.502 -3.320 RESID 115 (Q): CB 32.323 32.323 28.724 3.599 RESID 115 (Q): H 7.305 7.305 7.996 -0.691 RESID 116 (E): N 120.881 120.881 124.189 -3.308 RESID 116 (E): HA 4.330 4.330 4.216 0.114 RESID 116 (E): C 173.578 173.578 176.367 -2.789 RESID 116 (E): CA 55.157 55.157 58.004 -2.847 RESID 116 (E): CB 30.215 30.215 30.046 0.169 RESID 116 (E): H 8.615 8.615 8.687 -0.072 RESID 117 (T): N 119.889 119.889 111.067 8.822 RESID 117 (T): HA 3.609 3.609 4.308 -0.699 RESID 117 (T): C 176.699 176.699 171.670 5.029 RESID 117 (T): CA 61.757 61.757 60.748 1.009 RESID 117 (T): CB 69.799 69.799 69.896 -0.097 RESID 117 (T): H 8.075 8.075 7.536 0.539 RESID 118 (P): HA 4.532 4.532 4.293 0.239 RESID 118 (P): C 175.300 175.300 175.933 -0.633 RESID 118 (P): CA 62.360 62.360 62.502 -0.142 RESID 118 (P): CB 32.888 32.888 31.977 0.912 RESID 119 (I): N 114.729 114.729 122.995 -8.266 RESID 119 (I): HA 4.287 4.287 4.297 -0.010 RESID 119 (I): C 174.748 174.748 175.188 -0.440 RESID 119 (I): CA 59.242 59.242 60.321 -1.079 RESID 119 (I): CB 41.184 41.184 40.904 0.280 RESID 119 (I): H 7.874 7.874 8.002 -0.128 RESID 120 (C): N 123.444 123.444 128.296 -4.852 RESID 120 (C): HA 5.550 5.550 4.899 0.651 RESID 120 (C): C 175.583 175.583 175.473 0.110 RESID 120 (C): CA 53.694 53.694 58.718 -5.024 RESID 120 (C): CB 41.450 41.450 26.793 14.658 RESID 120 (C): H 8.583 8.583 8.908 -0.325 RESID 121 (D): N 124.459 124.459 125.321 -0.862 RESID 121 (D): HA 5.307 5.307 4.517 0.790 RESID 121 (D): C 174.495 174.495 176.114 -1.619 RESID 121 (D): CA 52.217 52.217 54.906 -2.689 RESID 121 (D): CB 44.403 44.403 41.495 2.908 RESID 121 (D): H 9.309 9.309 8.596 0.713 N HA C CA CB H RESID 3 (N): 4.801 0.611 0.644 -1.216 2.161 0.532 RESID 4 (A): 3.883 -0.125 -2.779 -0.587 -1.761 -0.038 RESID 5 (P): ----- -0.472 -4.065 -1.522 -0.578 ----- RESID 6 (E): 7.576 -0.242 -1.044 0.393 0.354 0.395 RESID 7 (W): 1.032 -0.954 -0.702 3.512 -0.829 0.159 RESID 8 (L): -5.679 0.249 ----- -0.277 -0.149 -0.431 RESID 9 (P): ----- 1.150 -3.821 -0.232 0.390 ----- RESID 10 (F): -8.064 -0.520 -0.270 -3.958 3.017 -1.369 RESID 11 (A): 2.134 -0.228 0.240 1.365 2.737 -1.132 RESID 12 (R): -2.638 -0.213 5.072 ----- 1.287 1.179 RESID 13 (P): ----- -0.876 -5.129 -1.047 -0.983 ----- RESID 14 (T): -0.519 -0.502 -0.910 0.918 -1.303 -0.111 RESID 15 (Q): 1.430 0.103 -2.108 -2.999 1.825 -0.263 RESID 16 (L): 5.283 0.105 -4.790 -0.976 0.363 0.224 RESID 17 (T): 5.635 0.777 -0.025 -4.150 1.403 0.697 RESID 18 (D): 3.545 -0.071 -1.807 -1.173 -2.781 0.919 RESID 19 (E): 2.830 -0.399 -1.369 1.075 0.041 0.615 RESID 20 (F): -3.207 0.472 -1.071 -4.260 0.928 -0.269 RESID 21 (E): -1.709 0.472 -0.198 -1.007 -0.240 -0.883 RESID 22 (F): -2.651 0.038 3.355 -0.292 1.380 0.668 RESID 23 (P): ----- 0.048 -5.220 -0.075 0.084 ----- RESID 24 (I): 3.433 -0.315 -5.424 1.389 0.049 -0.114 RESID 25 (G): 0.705 ----- 1.184 -0.469 ----- 0.652 RESID 26 (T): 0.220 -0.464 3.378 4.417 -0.434 0.111 RESID 27 (Y): -1.163 0.999 -1.671 -2.204 1.194 -0.230 RESID 28 (L): -3.162 0.101 -3.051 -0.153 0.731 0.832 RESID 29 (N): 0.751 0.066 0.826 1.615 0.367 -0.638 RESID 30 (Y): 1.090 0.015 0.435 -0.033 3.629 1.222 RESID 31 (E): -7.470 0.005 -1.603 -1.425 0.001 -0.023 RESID 32 (C): -0.999 0.532 -2.017 -4.590 9.061 0.927 RESID 33 (R): 0.957 ----- 1.909 0.920 -0.494 -0.314 RESID 34 (P): ----- -0.027 ----- 0.231 -0.528 ----- RESID 35 (G): 1.792 ----- 3.286 -0.626 ----- -0.154 RESID 36 (Y): -2.432 0.523 -1.553 -1.704 2.268 0.773 RESID 37 (S): -2.426 0.605 -0.263 -3.807 2.121 0.949 RESID 38 (G): 4.542 ----- 2.438 0.695 ----- 0.080 RESID 39 (R): 0.933 0.191 0.678 0.280 -1.447 0.074 RESID 40 (P): ----- -0.038 -2.098 1.303 0.030 ----- RESID 41 (F): -5.641 0.341 3.332 -1.450 -1.847 -0.110 RESID 42 (S): -5.143 0.624 2.105 0.888 1.321 0.959 RESID 43 (I): -5.318 0.873 -0.049 -0.657 1.517 0.569 RESID 44 (I): -5.164 0.308 -2.038 0.873 2.623 0.671 RESID 45 (C): -1.512 -0.268 0.286 -4.919 14.267 -0.452 RESID 46 (L): 5.497 0.017 -4.038 -1.283 0.960 0.971 RESID 47 (K): -5.767 -0.216 -2.706 1.162 -1.339 0.125 RESID 48 (N): -9.499 0.130 ----- -0.801 -0.620 -0.780 RESID 49 (S): 4.991 0.139 ----- -0.727 -0.555 0.335 RESID 50 (V): -0.517 0.457 -0.035 -5.252 1.843 -0.928 RESID 51 (W): 9.011 0.198 -6.647 -0.847 -1.589 0.718 RESID 52 (T): 0.145 0.475 -0.517 -3.998 1.251 0.137 RESID 53 (G): 1.244 ----- 1.472 0.313 ----- 0.376 RESID 54 (A): 0.396 0.277 -3.381 -0.992 2.129 0.229 RESID 55 (K): -0.439 -0.415 -4.015 1.366 -0.238 -0.223 RESID 56 (D): -4.160 -0.303 -2.307 -0.353 -0.468 -0.516 RESID 57 (R): -0.218 -0.075 -4.482 -1.869 1.437 -0.906 RESID 58 (C): -0.562 0.950 1.411 -5.261 16.149 -0.430 RESID 59 (R): 2.012 0.243 -0.817 -0.483 -1.099 0.335 RESID 60 (R): 4.272 -0.617 -2.769 3.715 -0.607 0.772 RESID 61 (K): 1.561 -0.161 -2.672 1.806 1.752 0.343 RESID 62 (S): -3.526 0.289 -0.040 -0.733 1.706 0.095 RESID 63 (C): -0.896 -0.409 1.806 2.982 11.709 0.368 RESID 64 (R): -1.973 -0.488 -1.336 0.645 -2.443 -0.206 RESID 65 (N): 2.695 -0.387 1.094 0.561 -1.217 -0.292 RESID 67 (P): ----- 0.130 -4.539 -1.723 0.536 ----- RESID 68 (D): -0.053 0.244 0.018 -1.896 0.646 0.206 RESID 69 (P): ----- -0.270 -5.155 -0.584 -1.374 ----- RESID 70 (V): 5.356 -0.018 -6.481 -1.079 -1.035 -0.225 RESID 71 (N): 1.843 -0.456 0.028 0.763 -2.268 0.470 RESID 72 (G): -2.212 ----- 3.916 1.801 ----- -0.613 RESID 73 (M): -4.324 0.281 1.072 0.337 4.478 0.863 RESID 74 (V): -2.495 -0.067 -0.088 -1.104 0.746 0.854 RESID 75 (H): -1.269 0.360 -0.090 -4.367 -1.247 0.592 RESID 76 (V): 8.815 0.506 -2.422 -0.312 -0.192 1.082 RESID 77 (I): 0.534 0.303 -4.506 -0.779 1.100 -0.183 RESID 78 (K): 6.209 0.142 -4.708 0.174 -0.225 1.345 RESID 79 (G): 2.381 ----- 1.493 -0.064 ----- -0.519 RESID 80 (I): -7.154 0.809 0.860 -0.349 2.344 0.105 RESID 81 (Q): -3.871 0.033 -0.882 1.398 -1.851 -0.253 RESID 82 (F): -4.378 -0.171 -3.025 -0.925 0.930 0.613 RESID 83 (G): 4.649 ----- 0.933 0.103 ----- 0.731 RESID 84 (S): 1.016 -0.024 3.768 0.974 -0.463 0.892 RESID 85 (Q): -5.624 -0.023 -2.218 0.163 0.447 -0.275 RESID 86 (I): -0.141 0.200 1.601 0.947 -0.365 0.145 RESID 87 (K): -4.222 0.396 -0.833 -0.974 2.253 -0.752 RESID 88 (Y): -5.128 0.549 -0.690 -0.653 4.983 -0.376 RESID 89 (S): -4.670 -0.507 3.761 0.822 1.150 1.141 RESID 90 (C): -7.419 0.956 -0.377 -4.144 14.248 1.155 RESID 91 (T): 3.739 -0.017 2.541 0.727 0.283 1.351 RESID 92 (K): -0.350 -0.061 -5.583 1.275 -0.291 -0.022 RESID 93 (G): 0.879 ----- 1.499 -0.728 ----- 0.003 RESID 94 (Y): 0.280 -0.321 0.742 1.265 -0.354 0.464 RESID 95 (R): 3.479 0.539 1.694 0.369 -0.119 1.338 RESID 96 (L): 2.723 -0.227 -4.014 2.651 -1.128 0.035 RESID 97 (I): 6.625 0.302 -2.621 -1.035 0.194 1.666 RESID 98 (G): 9.713 ----- 3.257 -0.394 ----- 0.939 RESID 99 (S): 1.932 0.044 -0.819 -0.276 0.129 0.213 RESID 100 (S): -2.958 -0.383 0.784 0.519 0.460 -0.085 RESID 101 (S): -0.167 0.093 4.620 -0.392 0.023 0.417 RESID 102 (A): -0.807 -0.395 -2.385 0.999 1.310 -0.618 RESID 103 (T): -1.267 0.150 2.451 -0.085 0.167 -0.212 RESID 104 (C): -1.150 -0.482 1.330 -2.183 13.151 -0.525 RESID 105 (I): 2.905 -0.173 0.654 1.325 0.614 0.151 RESID 106 (I): -3.858 -0.054 -4.607 1.460 3.274 -0.692 RESID 107 (S): -4.773 0.042 -0.658 -2.757 -0.293 -1.019 RESID 108 (G): 8.417 ----- -0.798 1.950 ----- 1.580 RESID 109 (D): 3.749 0.233 -3.119 -2.494 0.238 0.302 RESID 110 (T): 4.728 0.154 3.159 -2.371 -0.449 0.739 RESID 111 (V): -3.532 0.347 0.463 -1.567 1.149 -0.131 RESID 112 (I): -1.850 -0.171 0.273 0.391 1.281 0.239 RESID 113 (W): 0.586 0.102 -6.513 -0.361 -0.830 -1.129 RESID 114 (D): 4.044 -0.302 -2.503 0.733 -0.765 0.804 RESID 115 (Q): -3.377 0.554 -3.551 -3.320 3.599 -0.691 RESID 116 (E): -3.308 0.114 -2.789 -2.847 0.169 -0.072 RESID 117 (T): 8.822 -0.699 5.029 1.009 -0.097 0.539 RESID 118 (P): ----- 0.239 -0.633 -0.142 0.912 ----- RESID 119 (I): -8.266 -0.010 -0.440 -1.079 0.280 -0.128 RESID 120 (C): -4.852 0.651 0.110 -5.024 14.658 -0.325 RESID 121 (D): -0.862 0.790 -1.619 -2.689 2.908 0.713 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 110 Average Difference: 0.086 +/- 4.159 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 128 Average Difference: -0.096 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 2.769 ppm Count: 115 Average Difference: 0.779 +/- 2.669 ppm DATA CS_STAT_INFO CA RMS: 1.968 ppm Count: 118 Average Difference: 0.530 +/- 1.903 ppm DATA CS_STAT_INFO CB RMS: 4.085 ppm Count: 109 Average Difference: -1.407 +/- 3.853 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 110 Average Difference: -0.193 +/- 0.651 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 119.478 -1.511 RESID 2 (C): HA 4.527 4.527 4.366 0.161 RESID 2 (C): C 174.023 174.023 175.076 -1.053 RESID 2 (C): CA 58.972 58.972 60.988 -2.016 RESID 2 (C): CB 45.059 45.059 27.399 17.660 RESID 2 (C): H 9.327 9.327 8.385 0.942 RESID 3 (N): N 119.722 119.722 114.758 4.964 RESID 3 (N): HA 5.249 5.249 4.361 0.888 RESID 3 (N): C 175.027 175.027 174.603 0.424 RESID 3 (N): CA 52.513 52.513 53.752 -1.239 RESID 3 (N): CB 39.643 39.643 36.618 3.025 RESID 3 (N): H 8.686 8.686 8.548 0.138 RESID 4 (A): N 122.403 122.403 119.140 3.263 RESID 4 (A): HA 4.429 4.429 4.597 -0.168 RESID 4 (A): C 173.517 173.517 175.465 -1.948 RESID 4 (A): CA 51.813 51.813 52.216 -0.403 RESID 4 (A): CB 16.987 16.987 18.274 -1.287 RESID 4 (A): H 8.401 8.401 8.078 0.323 RESID 5 (P): HA 3.908 3.908 3.434 0.473 RESID 5 (P): C 172.806 172.806 175.969 -3.163 RESID 5 (P): CA 62.451 62.451 63.753 -1.302 RESID 5 (P): CB 31.552 31.552 31.914 -0.362 RESID 6 (E): N 121.296 121.296 112.882 8.414 RESID 6 (E): HA 4.191 4.191 4.372 -0.181 RESID 6 (E): C 172.835 172.835 174.035 -1.200 RESID 6 (E): CA 56.175 56.175 55.901 0.274 RESID 6 (E): CB 29.964 29.964 29.714 0.250 RESID 6 (E): H 8.443 8.443 7.913 0.530 RESID 7 (W): N 124.746 124.746 122.720 2.026 RESID 7 (W): HA 3.932 3.932 4.980 -1.048 RESID 7 (W): C 174.236 174.236 174.283 -0.047 RESID 7 (W): CA 59.912 59.912 56.693 3.220 RESID 7 (W): CB 29.033 29.033 30.253 -1.220 RESID 7 (W): H 8.674 8.674 8.342 0.332 RESID 8 (L): N 125.782 125.782 129.053 -3.271 RESID 8 (L): HA 4.556 4.556 4.166 0.390 RESID 8 (L): CA 49.965 49.965 50.783 -0.818 RESID 8 (L): CB 42.893 42.893 44.020 -1.127 RESID 8 (L): H 7.922 7.922 8.172 -0.250 RESID 9 (P): HA 3.598 3.598 3.732 -0.134 RESID 9 (P): C 172.961 172.961 177.316 -4.355 RESID 9 (P): CA 63.540 63.540 64.325 -0.785 RESID 9 (P): CB 31.437 31.437 31.445 -0.008 RESID 10 (F): N 106.863 106.863 115.954 -9.091 RESID 10 (F): HA 3.609 3.609 4.257 -0.648 RESID 10 (F): C 175.535 175.535 175.707 -0.172 RESID 10 (F): CA 53.857 53.857 57.123 -3.266 RESID 10 (F): CB 40.775 40.775 37.651 3.124 RESID 10 (F): H 5.588 5.588 7.172 -1.584 RESID 11 (A): N 121.214 121.214 118.887 2.327 RESID 11 (A): HA 5.143 5.143 5.053 0.090 RESID 11 (A): C 175.918 175.918 176.485 -0.567 RESID 11 (A): CA 51.868 51.868 50.718 1.150 RESID 11 (A): CB 24.730 24.730 21.785 2.945 RESID 11 (A): H 6.349 6.349 7.048 -0.699 RESID 12 (R): N 117.160 117.160 119.771 -2.611 RESID 12 (R): HA 4.697 4.697 4.816 -0.119 RESID 12 (R): C 178.499 178.499 173.563 4.936 RESID 12 (R): CB 30.865 30.865 29.244 1.621 RESID 12 (R): H 9.219 9.219 8.272 0.947 RESID 13 (P): HA 3.669 3.669 4.687 -1.018 RESID 13 (P): C 171.555 171.555 177.238 -5.683 RESID 13 (P): CA 61.381 61.381 62.327 -0.946 RESID 13 (P): CB 31.548 31.548 32.188 -0.640 RESID 14 (T): N 112.823 112.823 115.592 -2.769 RESID 14 (T): HA 3.905 3.905 4.301 -0.396 RESID 14 (T): C 174.364 174.364 175.049 -0.685 RESID 14 (T): CA 63.180 63.180 62.897 0.283 RESID 14 (T): CB 68.154 68.154 69.125 -0.971 RESID 14 (T): H 8.062 8.062 8.219 -0.157 RESID 15 (Q): N 119.736 119.736 117.689 2.047 RESID 15 (Q): HA 4.501 4.501 4.537 -0.036 RESID 15 (Q): C 174.815 174.815 175.552 -0.737 RESID 15 (Q): CA 54.367 54.367 56.896 -2.529 RESID 15 (Q): CB 31.116 31.116 29.155 1.961 RESID 15 (Q): H 7.758 7.758 8.217 -0.459 RESID 16 (L): N 124.583 124.583 118.372 6.211 RESID 16 (L): HA 4.361 4.361 4.547 -0.186 RESID 16 (L): C 172.167 172.167 176.762 -4.595 RESID 16 (L): CA 55.297 55.297 54.934 0.363 RESID 16 (L): CB 42.034 42.034 41.764 0.270 RESID 16 (L): H 8.458 8.458 7.750 0.708 RESID 17 (T): N 116.730 116.730 114.082 2.648 RESID 17 (T): HA 4.633 4.633 3.933 0.700 RESID 17 (T): C 175.703 175.703 175.213 0.490 RESID 17 (T): CA 60.358 60.358 65.080 -4.722 RESID 17 (T): CB 70.110 70.110 68.893 1.217 RESID 17 (T): H 8.325 8.325 7.822 0.503 RESID 18 (D): N 122.839 122.839 115.638 7.201 RESID 18 (D): HA 4.742 4.742 4.864 -0.122 RESID 18 (D): C 173.642 173.642 176.219 -2.577 RESID 18 (D): CA 53.213 53.213 54.428 -1.216 RESID 18 (D): CB 39.922 39.922 41.097 -1.175 RESID 18 (D): H 8.487 8.487 8.102 0.385 RESID 19 (E): N 120.523 120.523 118.691 1.832 RESID 19 (E): HA 4.073 4.073 4.234 -0.161 RESID 19 (E): C 174.249 174.249 176.958 -2.709 RESID 19 (E): CA 56.150 56.150 57.377 -1.227 RESID 19 (E): CB 29.343 29.343 30.057 -0.714 RESID 19 (E): H 7.931 7.931 7.629 0.302 RESID 20 (F): N 118.500 118.500 112.861 5.639 RESID 20 (F): HA 4.746 4.746 4.246 0.500 RESID 20 (F): C 174.885 174.885 174.547 0.338 RESID 20 (F): CA 57.514 57.514 60.321 -2.807 RESID 20 (F): CB 40.483 40.483 38.319 2.164 RESID 20 (F): H 8.279 8.279 8.055 0.224 RESID 21 (E): N 117.080 117.080 118.684 -1.604 RESID 21 (E): HA 5.010 5.010 4.677 0.333 RESID 21 (E): C 174.900 174.900 175.187 -0.287 RESID 21 (E): CA 54.273 54.273 55.277 -1.004 RESID 21 (E): CB 31.373 31.373 32.097 -0.724 RESID 21 (E): H 7.022 7.022 7.698 -0.676 RESID 22 (F): N 119.655 119.655 121.092 -1.437 RESID 22 (F): HA 4.969 4.969 4.925 0.044 RESID 22 (F): C 176.708 176.708 172.989 3.719 RESID 22 (F): CA 54.776 54.776 55.356 -0.580 RESID 22 (F): CB 41.746 41.746 42.138 -0.392 RESID 22 (F): H 8.974 8.974 8.365 0.609 RESID 23 (P): HA 4.588 4.588 4.519 0.069 RESID 23 (P): C 171.163 171.163 175.861 -4.698 RESID 23 (P): CA 62.417 62.417 62.713 -0.296 RESID 23 (P): CB 32.655 32.655 32.187 0.468 RESID 24 (I): N 123.238 123.238 120.821 2.417 RESID 24 (I): HA 3.410 3.410 3.777 -0.367 RESID 24 (I): C 172.283 172.283 177.464 -5.181 RESID 24 (I): CA 64.046 64.046 62.231 1.815 RESID 24 (I): CB 37.449 37.449 38.079 -0.630 RESID 24 (I): H 8.199 8.199 8.237 -0.038 RESID 25 (G): N 115.962 115.962 113.913 2.049 RESID 25 (G): C 174.927 174.927 173.302 1.625 RESID 25 (G): CA 44.423 44.423 44.841 -0.418 RESID 25 (G): H 9.061 9.061 8.418 0.642 RESID 26 (T): N 117.152 117.152 112.959 4.193 RESID 26 (T): HA 4.081 4.081 4.739 -0.658 RESID 26 (T): C 176.723 176.723 172.840 3.883 RESID 26 (T): CA 65.711 65.711 59.885 5.826 RESID 26 (T): CB 70.084 70.084 70.942 -0.858 RESID 26 (T): H 7.704 7.704 7.452 0.252 RESID 27 (Y): N 125.094 125.094 122.899 2.195 RESID 27 (Y): HA 5.792 5.792 5.181 0.611 RESID 27 (Y): C 173.835 173.835 175.647 -1.812 RESID 27 (Y): CA 55.863 55.863 57.633 -1.770 RESID 27 (Y): CB 40.876 40.876 40.176 0.700 RESID 27 (Y): H 8.542 8.542 8.733 -0.191 RESID 28 (L): N 120.714 120.714 124.085 -3.371 RESID 28 (L): HA 4.784 4.784 4.899 -0.115 RESID 28 (L): C 172.808 172.808 175.880 -3.072 RESID 28 (L): CA 53.183 53.183 53.139 0.044 RESID 28 (L): CB 45.938 45.938 45.301 0.637 RESID 28 (L): H 9.000 9.000 8.426 0.574 RESID 29 (N): N 121.617 121.617 120.595 1.022 RESID 29 (N): HA 4.900 4.900 4.915 -0.015 RESID 29 (N): C 174.783 174.783 173.848 0.935 RESID 29 (N): CA 54.232 54.232 52.237 1.995 RESID 29 (N): CB 39.191 39.191 38.731 0.460 RESID 29 (N): H 8.544 8.544 9.073 -0.529 RESID 30 (Y): N 126.738 126.738 124.342 2.396 RESID 30 (Y): HA 4.686 4.686 4.615 0.071 RESID 30 (Y): C 174.911 174.911 174.811 0.100 RESID 30 (Y): CA 56.901 56.901 57.209 -0.307 RESID 30 (Y): CB 44.842 44.842 40.593 4.249 RESID 30 (Y): H 9.324 9.324 7.960 1.364 RESID 31 (E): N 114.116 114.116 121.923 -7.807 RESID 31 (E): HA 4.710 4.710 4.659 0.051 RESID 31 (E): C 173.694 173.694 174.559 -0.865 RESID 31 (E): CA 53.119 53.119 54.917 -1.798 RESID 31 (E): CB 32.626 32.626 33.251 -0.625 RESID 31 (E): H 8.553 8.553 8.489 0.064 RESID 32 (C): N 121.086 121.086 122.731 -1.645 RESID 32 (C): HA 5.051 5.051 4.957 0.094 RESID 32 (C): C 173.553 173.553 175.410 -1.857 RESID 32 (C): CA 54.480 54.480 58.331 -3.850 RESID 32 (C): CB 37.487 37.487 29.453 8.034 RESID 32 (C): H 9.784 9.784 8.918 0.866 RESID 33 (R): N 123.418 123.418 122.644 0.774 RESID 33 (R): C 176.822 176.822 174.821 2.001 RESID 33 (R): CA 56.311 56.311 54.177 2.134 RESID 33 (R): CB 29.343 29.343 30.948 -1.605 RESID 33 (R): H 7.898 7.898 8.974 -1.076 RESID 34 (P): HA 4.380 4.380 4.322 0.058 RESID 34 (P): CA 64.055 64.055 63.290 0.765 RESID 34 (P): CB 31.335 31.335 32.136 -0.801 RESID 35 (G): N 111.039 111.039 108.513 2.526 RESID 35 (G): C 177.546 177.546 173.778 3.768 RESID 35 (G): CA 43.899 43.899 44.780 -0.881 RESID 35 (G): H 8.378 8.378 8.548 -0.170 RESID 36 (Y): N 116.682 116.682 119.725 -3.043 RESID 36 (Y): HA 5.021 5.021 4.579 0.442 RESID 36 (Y): C 174.005 174.005 176.292 -2.287 RESID 36 (Y): CA 56.495 56.495 56.819 -0.324 RESID 36 (Y): CB 40.981 40.981 38.958 2.023 RESID 36 (Y): H 8.175 8.175 7.144 1.031 RESID 37 (S): N 115.855 115.855 117.272 -1.417 RESID 37 (S): HA 4.819 4.819 4.129 0.690 RESID 37 (S): C 175.442 175.442 175.915 -0.473 RESID 37 (S): CA 56.534 56.534 61.211 -4.677 RESID 37 (S): CB 65.642 65.642 63.468 2.174 RESID 37 (S): H 9.711 9.711 8.420 1.291 RESID 38 (G): N 113.435 113.435 108.983 4.452 RESID 38 (G): C 175.876 175.876 173.573 2.303 RESID 38 (G): CA 45.268 45.268 44.349 0.919 RESID 38 (G): H 8.288 8.288 7.878 0.410 RESID 39 (R): N 124.199 124.199 118.176 6.023 RESID 39 (R): HA 4.739 4.739 4.549 0.190 RESID 39 (R): C 175.413 175.413 173.580 1.833 RESID 39 (R): CA 54.740 54.740 51.884 2.856 RESID 39 (R): CB 29.634 29.634 29.312 0.322 RESID 39 (R): H 8.350 8.350 8.455 -0.105 RESID 40 (P): HA 4.658 4.658 4.257 0.401 RESID 40 (P): C 173.702 173.702 175.270 -1.568 RESID 40 (P): CA 64.470 64.470 63.073 1.397 RESID 40 (P): CB 32.188 32.188 31.905 0.282 RESID 41 (F): N 118.388 118.388 120.999 -2.611 RESID 41 (F): HA 5.163 5.163 4.741 0.422 RESID 41 (F): C 176.886 176.886 174.795 2.091 RESID 41 (F): CA 55.566 55.566 55.959 -0.393 RESID 41 (F): CB 41.264 41.264 42.667 -1.403 RESID 41 (F): H 8.017 8.017 7.904 0.113 RESID 42 (S): N 114.056 114.056 117.117 -3.061 RESID 42 (S): HA 5.771 5.771 5.181 0.590 RESID 42 (S): C 174.978 174.978 174.597 0.381 RESID 42 (S): CA 56.668 56.668 58.251 -1.583 RESID 42 (S): CB 66.152 66.152 64.195 1.956 RESID 42 (S): H 8.540 8.540 8.470 0.070 RESID 43 (I): N 115.669 115.669 117.292 -1.623 RESID 43 (I): HA 5.065 5.065 4.677 0.388 RESID 43 (I): C 174.535 174.535 174.492 0.043 RESID 43 (I): CA 60.044 60.044 59.626 0.418 RESID 43 (I): CB 40.355 40.355 40.997 -0.642 RESID 43 (I): H 8.637 8.637 7.835 0.802 RESID 44 (I): N 120.215 120.215 121.783 -1.568 RESID 44 (I): HA 5.286 5.286 5.066 0.220 RESID 44 (I): C 174.033 174.033 177.206 -3.173 RESID 44 (I): CA 59.656 59.656 59.229 0.427 RESID 44 (I): CB 42.330 42.330 41.342 0.988 RESID 44 (I): H 8.687 8.687 7.702 0.985 RESID 45 (C): N 126.257 126.257 125.654 0.603 RESID 45 (C): HA 3.752 3.752 3.628 0.124 RESID 45 (C): C 174.946 174.946 176.187 -1.241 RESID 45 (C): CA 55.066 55.066 58.827 -3.761 RESID 45 (C): CB 38.611 38.611 23.311 15.300 RESID 45 (C): H 7.993 7.993 8.602 -0.609 RESID 46 (L): N 132.514 132.514 122.326 10.188 RESID 46 (L): HA 4.416 4.416 3.992 0.424 RESID 46 (L): C 172.195 172.195 177.016 -4.821 RESID 46 (L): CA 54.344 54.344 57.045 -2.701 RESID 46 (L): CB 44.204 44.204 42.071 2.133 RESID 46 (L): H 8.826 8.826 8.135 0.691 RESID 47 (K): N 115.254 115.254 118.261 -3.007 RESID 47 (K): HA 3.988 3.988 4.343 -0.355 RESID 47 (K): C 173.781 173.781 175.944 -2.163 RESID 47 (K): CA 57.983 57.983 55.623 2.360 RESID 47 (K): CB 31.208 31.208 33.292 -2.084 RESID 47 (K): H 7.949 7.949 7.607 0.342 RESID 48 (N): N 115.283 115.283 125.009 -9.726 RESID 48 (N): HA 4.536 4.536 4.350 0.186 RESID 48 (N): CA 53.540 53.540 53.828 -0.288 RESID 48 (N): CB 36.372 36.372 37.483 -1.111 RESID 48 (N): H 8.432 8.432 9.418 -0.986 RESID 49 (S): N 110.595 110.595 106.890 3.705 RESID 49 (S): HA 3.969 3.969 3.849 0.120 RESID 49 (S): CA 59.790 59.790 59.750 0.040 RESID 49 (S): CB 60.870 60.870 61.840 -0.970 RESID 49 (S): H 8.457 8.457 8.453 0.004 RESID 50 (V): N 117.680 117.680 116.656 1.024 RESID 50 (V): HA 4.333 4.333 4.098 0.235 RESID 50 (V): C 175.347 175.347 175.659 -0.312 RESID 50 (V): CA 59.884 59.884 63.677 -3.793 RESID 50 (V): CB 34.837 34.837 32.449 2.388 RESID 50 (V): H 6.840 6.840 7.799 -0.959 RESID 51 (W): N 123.510 123.510 115.722 7.788 RESID 51 (W): HA 5.322 5.322 4.342 0.980 RESID 51 (W): C 170.736 170.736 177.119 -6.383 RESID 51 (W): CA 55.937 55.937 58.127 -2.191 RESID 51 (W): CB 30.791 30.791 27.896 2.895 RESID 51 (W): H 8.310 8.310 7.288 1.022 RESID 52 (T): N 115.962 115.962 112.764 3.198 RESID 52 (T): HA 4.656 4.656 4.141 0.515 RESID 52 (T): C 175.780 175.780 175.350 0.430 RESID 52 (T): CA 61.376 61.376 63.441 -2.065 RESID 52 (T): CB 70.723 70.723 69.341 1.382 RESID 52 (T): H 9.026 9.026 8.534 0.492 RESID 53 (G): N 108.521 108.521 108.559 -0.038 RESID 53 (G): C 174.881 174.881 173.708 1.173 RESID 53 (G): CA 45.344 45.344 44.652 0.692 RESID 53 (G): H 8.292 8.292 7.538 0.754 RESID 54 (A): N 121.857 121.857 122.550 -0.693 RESID 54 (A): HA 4.153 4.153 4.028 0.125 RESID 54 (A): C 172.786 172.786 177.423 -4.637 RESID 54 (A): CA 51.697 51.697 52.027 -0.330 RESID 54 (A): CB 19.714 19.714 19.322 0.392 RESID 54 (A): H 8.443 8.443 8.769 -0.326 RESID 55 (K): N 118.318 118.318 119.211 -0.893 RESID 55 (K): HA 3.744 3.744 4.026 -0.282 RESID 55 (K): C 172.519 172.519 175.927 -3.408 RESID 55 (K): CA 57.944 57.944 57.331 0.613 RESID 55 (K): CB 32.632 32.632 32.644 -0.012 RESID 55 (K): H 7.612 7.612 7.688 -0.075 RESID 56 (D): N 119.214 119.214 119.571 -0.357 RESID 56 (D): HA 4.117 4.117 4.566 -0.449 RESID 56 (D): C 173.700 173.700 177.188 -3.488 RESID 56 (D): CA 55.384 55.384 56.046 -0.662 RESID 56 (D): CB 39.170 39.170 39.450 -0.280 RESID 56 (D): H 8.555 8.555 8.921 -0.366 RESID 57 (R): N 116.006 116.006 117.656 -1.650 RESID 57 (R): HA 3.880 3.880 4.180 -0.300 RESID 57 (R): C 171.638 171.638 175.875 -4.237 RESID 57 (R): CA 55.927 55.927 58.099 -2.172 RESID 57 (R): CB 32.157 32.157 30.534 1.623 RESID 57 (R): H 7.352 7.352 7.911 -0.559 RESID 58 (C): N 115.000 115.000 115.455 -0.455 RESID 58 (C): HA 5.574 5.574 4.620 0.954 RESID 58 (C): C 175.576 175.576 172.728 2.848 RESID 58 (C): CA 52.852 52.852 56.711 -3.859 RESID 58 (C): CB 43.576 43.576 29.310 14.266 RESID 58 (C): H 7.587 7.587 8.039 -0.452 RESID 59 (R): N 123.440 123.440 121.454 1.986 RESID 59 (R): HA 4.760 4.760 4.226 0.534 RESID 59 (R): C 173.566 173.566 175.291 -1.725 RESID 59 (R): CA 54.239 54.239 54.767 -0.528 RESID 59 (R): CB 32.802 32.802 33.863 -1.061 RESID 59 (R): H 8.984 8.984 8.563 0.421 RESID 60 (R): N 125.644 125.644 122.683 2.961 RESID 60 (R): HA 3.651 3.651 4.430 -0.779 RESID 60 (R): C 172.119 172.119 175.203 -3.084 RESID 60 (R): CA 58.298 58.298 55.542 2.756 RESID 60 (R): CB 31.268 31.268 31.141 0.127 RESID 60 (R): H 9.163 9.163 8.348 0.815 RESID 61 (K): N 124.217 124.217 121.476 2.741 RESID 61 (K): HA 4.117 4.117 4.438 -0.321 RESID 61 (K): C 173.791 173.791 176.853 -3.062 RESID 61 (K): CA 57.198 57.198 55.352 1.846 RESID 61 (K): CB 35.214 35.214 33.058 2.156 RESID 61 (K): H 8.601 8.601 8.190 0.411 RESID 62 (S): N 114.120 114.120 115.593 -1.473 RESID 62 (S): HA 4.765 4.765 4.383 0.382 RESID 62 (S): C 175.019 175.019 174.550 0.469 RESID 62 (S): CA 58.227 58.227 58.533 -0.306 RESID 62 (S): CB 65.387 65.387 63.915 1.472 RESID 62 (S): H 8.494 8.494 8.477 0.017 RESID 63 (C): N 122.858 122.858 123.462 -0.604 RESID 63 (C): HA 4.068 4.068 4.565 -0.497 RESID 63 (C): C 176.076 176.076 174.776 1.300 RESID 63 (C): CA 61.267 61.267 58.385 2.882 RESID 63 (C): CB 40.768 40.768 28.457 12.310 RESID 63 (C): H 8.359 8.359 8.774 -0.415 RESID 64 (R): N 118.145 118.145 121.874 -3.729 RESID 64 (R): HA 4.166 4.166 4.719 -0.553 RESID 64 (R): C 173.077 173.077 174.937 -1.860 RESID 64 (R): CA 55.980 55.980 55.097 0.882 RESID 64 (R): CB 30.459 30.459 32.233 -1.774 RESID 64 (R): H 8.496 8.496 8.729 -0.233 RESID 65 (N): N 122.302 122.302 120.324 1.978 RESID 65 (N): HA 4.734 4.734 5.239 -0.505 RESID 65 (N): C 175.117 175.117 174.730 0.387 RESID 65 (N): CA 52.112 52.112 50.140 1.972 RESID 65 (N): CB 38.367 38.367 38.731 -0.364 RESID 65 (N): H 8.691 8.691 9.064 -0.373 RESID 67 (P): HA 4.483 4.483 4.359 0.124 RESID 67 (P): C 172.228 172.228 176.223 -3.995 RESID 67 (P): CA 61.666 61.666 62.707 -1.041 RESID 67 (P): CB 32.487 32.487 31.285 1.202 RESID 68 (D): N 118.184 118.184 122.754 -4.570 RESID 68 (D): HA 4.642 4.642 4.562 0.080 RESID 68 (D): C 173.951 173.951 175.016 -1.065 RESID 68 (D): CA 53.179 53.179 54.750 -1.571 RESID 68 (D): CB 40.499 40.499 40.730 -0.231 RESID 68 (D): H 8.201 8.201 7.611 0.590 RESID 69 (P): HA 4.236 4.236 4.485 -0.249 RESID 69 (P): C 172.350 172.350 177.463 -5.113 RESID 69 (P): CA 61.911 61.911 62.819 -0.908 RESID 69 (P): CB 31.235 31.235 32.751 -1.516 RESID 70 (V): N 125.745 125.745 121.790 3.955 RESID 70 (V): HA 3.659 3.659 3.674 -0.015 RESID 70 (V): C 171.231 171.231 177.372 -6.141 RESID 70 (V): CA 64.664 64.664 65.207 -0.543 RESID 70 (V): CB 30.851 30.851 31.797 -0.946 RESID 70 (V): H 8.251 8.251 8.669 -0.418 RESID 71 (N): N 119.702 119.702 119.083 0.619 RESID 71 (N): HA 4.001 4.001 4.608 -0.607 RESID 71 (N): C 176.167 176.167 175.773 0.394 RESID 71 (N): CA 55.520 55.520 53.556 1.964 RESID 71 (N): CB 36.242 36.242 38.892 -2.650 RESID 71 (N): H 8.994 8.994 8.154 0.840 RESID 72 (G): N 104.254 104.254 107.503 -3.249 RESID 72 (G): C 177.732 177.732 173.780 3.952 RESID 72 (G): CA 47.098 47.098 45.012 2.086 RESID 72 (G): H 7.637 7.637 8.110 -0.473 RESID 73 (M): N 116.529 116.529 120.602 -4.073 RESID 73 (M): HA 4.887 4.887 4.727 0.160 RESID 73 (M): C 175.128 175.128 174.133 0.995 RESID 73 (M): CA 54.890 54.890 54.795 0.095 RESID 73 (M): CB 36.837 36.837 32.926 3.911 RESID 73 (M): H 8.819 8.819 7.578 1.241 RESID 74 (V): N 122.511 122.511 123.812 -1.301 RESID 74 (V): HA 4.603 4.603 4.942 -0.339 RESID 74 (V): C 176.573 176.573 175.374 1.199 RESID 74 (V): CA 59.009 59.009 59.851 -0.842 RESID 74 (V): CB 34.502 34.502 34.261 0.241 RESID 74 (V): H 8.796 8.796 8.307 0.489 RESID 75 (H): N 125.200 125.200 126.748 -1.548 RESID 75 (H): HA 4.714 4.714 4.763 -0.049 RESID 75 (H): C 175.500 175.500 173.574 1.926 RESID 75 (H): CA 53.685 53.685 54.342 -0.657 RESID 75 (H): CB 29.008 29.008 32.334 -3.326 RESID 75 (H): H 8.977 8.977 7.993 0.984 RESID 76 (V): N 127.456 127.456 123.834 3.622 RESID 76 (V): HA 4.172 4.172 4.229 -0.057 RESID 76 (V): C 173.257 173.257 174.337 -1.080 RESID 76 (V): CA 62.198 62.198 60.610 1.588 RESID 76 (V): CB 31.340 31.340 33.181 -1.841 RESID 76 (V): H 8.926 8.926 8.544 0.382 RESID 77 (I): N 126.756 126.756 128.595 -1.839 RESID 77 (I): HA 4.151 4.151 4.112 0.039 RESID 77 (I): C 172.744 172.744 177.049 -4.305 RESID 77 (I): CA 62.934 62.934 63.283 -0.349 RESID 77 (I): CB 39.172 39.172 38.397 0.775 RESID 77 (I): H 7.978 7.978 8.508 -0.530 RESID 78 (K): N 123.427 123.427 119.795 3.632 RESID 78 (K): HA 4.577 4.577 4.226 0.351 RESID 78 (K): C 172.800 172.800 176.980 -4.180 RESID 78 (K): CA 55.383 55.383 56.818 -1.435 RESID 78 (K): CB 32.852 32.852 33.089 -0.237 RESID 78 (K): H 9.415 9.415 8.516 0.899 RESID 79 (G): N 108.777 108.777 107.080 1.697 RESID 79 (G): C 176.221 176.221 174.240 1.981 RESID 79 (G): CA 44.882 44.882 44.351 0.531 RESID 79 (G): H 7.857 7.857 8.065 -0.208 RESID 80 (I): N 109.131 109.131 120.508 -11.377 RESID 80 (I): HA 4.958 4.958 4.058 0.900 RESID 80 (I): C 174.883 174.883 175.310 -0.427 RESID 80 (I): CA 60.657 60.657 62.228 -1.571 RESID 80 (I): CB 38.711 38.711 36.169 2.542 RESID 80 (I): H 8.076 8.076 8.486 -0.410 RESID 81 (Q): N 116.732 116.732 123.542 -6.810 RESID 81 (Q): HA 4.666 4.666 4.557 0.109 RESID 81 (Q): C 172.989 172.989 174.061 -1.072 RESID 81 (Q): CA 55.501 55.501 54.501 1.000 RESID 81 (Q): CB 30.674 30.674 32.365 -1.691 RESID 81 (Q): H 7.682 7.682 8.286 -0.603 RESID 82 (F): N 119.773 119.773 121.721 -1.948 RESID 82 (F): HA 3.880 3.880 4.093 -0.213 RESID 82 (F): C 173.680 173.680 176.316 -2.636 RESID 82 (F): CA 58.685 58.685 60.222 -1.537 RESID 82 (F): CB 40.119 40.119 39.205 0.915 RESID 82 (F): H 8.615 8.615 8.172 0.443 RESID 83 (G): N 119.507 119.507 115.365 4.142 RESID 83 (G): C 174.662 174.662 174.149 0.513 RESID 83 (G): CA 44.491 44.491 44.561 -0.070 RESID 83 (G): H 9.086 9.086 8.127 0.959 RESID 84 (S): N 118.128 118.128 117.895 0.233 RESID 84 (S): HA 4.415 4.415 4.521 -0.106 RESID 84 (S): C 177.247 177.247 173.311 3.936 RESID 84 (S): CA 60.111 60.111 59.127 0.984 RESID 84 (S): CB 64.281 64.281 64.616 -0.335 RESID 84 (S): H 8.573 8.573 7.881 0.692 RESID 85 (Q): N 119.913 119.913 123.709 -3.796 RESID 85 (Q): HA 5.819 5.819 5.866 -0.047 RESID 85 (Q): C 172.795 172.795 174.542 -1.747 RESID 85 (Q): CA 54.165 54.165 54.352 -0.187 RESID 85 (Q): CB 32.744 32.744 32.684 0.060 RESID 85 (Q): H 8.211 8.211 8.578 -0.367 RESID 86 (I): N 119.724 119.724 121.149 -1.425 RESID 86 (I): HA 4.757 4.757 5.075 -0.318 RESID 86 (I): C 174.969 174.969 173.416 1.553 RESID 86 (I): CA 59.827 59.827 58.173 1.654 RESID 86 (I): CB 40.794 40.794 41.848 -1.054 RESID 86 (I): H 9.215 9.215 8.817 0.398 RESID 87 (K): N 117.135 117.135 120.219 -3.084 RESID 87 (K): HA 5.235 5.235 4.946 0.289 RESID 87 (K): C 174.599 174.599 175.208 -0.609 RESID 87 (K): CA 53.713 53.713 53.270 0.443 RESID 87 (K): CB 36.827 36.827 34.899 1.928 RESID 87 (K): H 7.600 7.600 8.655 -1.055 RESID 88 (Y): N 119.004 119.004 121.341 -2.337 RESID 88 (Y): HA 5.422 5.422 5.015 0.407 RESID 88 (Y): C 174.407 174.407 175.325 -0.918 RESID 88 (Y): CA 56.935 56.935 57.163 -0.228 RESID 88 (Y): CB 43.959 43.959 41.048 2.911 RESID 88 (Y): H 8.601 8.601 9.086 -0.485 RESID 89 (S): N 113.228 113.228 116.591 -3.363 RESID 89 (S): HA 4.668 4.668 5.211 -0.543 RESID 89 (S): C 177.136 177.136 173.479 3.657 RESID 89 (S): CA 57.291 57.291 55.910 1.381 RESID 89 (S): CB 66.534 66.534 65.126 1.408 RESID 89 (S): H 9.007 9.007 8.947 0.060 RESID 90 (C): N 116.009 116.009 117.080 -1.071 RESID 90 (C): HA 5.421 5.421 4.462 0.959 RESID 90 (C): C 173.812 173.812 173.931 -0.119 RESID 90 (C): CA 53.084 53.084 58.189 -5.105 RESID 90 (C): CB 41.404 41.404 27.962 13.442 RESID 90 (C): H 8.806 8.806 8.108 0.698 RESID 91 (T): N 120.813 120.813 111.017 9.796 RESID 91 (T): HA 3.994 3.994 4.365 -0.371 RESID 91 (T): C 176.445 176.445 174.217 2.228 RESID 91 (T): CA 63.440 63.440 61.217 2.223 RESID 91 (T): CB 69.608 69.608 70.820 -1.212 RESID 91 (T): H 8.737 8.737 6.555 2.182 RESID 92 (K): N 124.963 124.963 121.740 3.223 RESID 92 (K): HA 4.104 4.104 4.279 -0.175 RESID 92 (K): C 172.310 172.310 177.895 -5.585 RESID 92 (K): CA 58.887 58.887 58.369 0.518 RESID 92 (K): CB 32.139 32.139 32.576 -0.437 RESID 92 (K): H 8.325 8.325 8.437 -0.112 RESID 93 (G): N 113.608 113.608 108.180 5.428 RESID 93 (G): C 175.127 175.127 173.305 1.822 RESID 93 (G): CA 44.711 44.711 44.430 0.281 RESID 93 (G): H 8.827 8.827 8.265 0.562 RESID 94 (Y): N 119.900 119.900 119.941 -0.041 RESID 94 (Y): HA 4.642 4.642 4.878 -0.236 RESID 94 (Y): C 174.548 174.548 173.314 1.234 RESID 94 (Y): CA 57.158 57.158 55.766 1.392 RESID 94 (Y): CB 40.194 40.194 40.024 0.170 RESID 94 (Y): H 8.281 8.281 7.668 0.613 RESID 95 (R): N 122.431 122.431 121.442 0.989 RESID 95 (R): HA 4.528 4.528 4.199 0.329 RESID 95 (R): C 175.179 175.179 174.000 1.179 RESID 95 (R): CA 54.553 54.553 54.363 0.190 RESID 95 (R): CB 32.201 32.201 32.806 -0.605 RESID 95 (R): H 9.608 9.608 8.368 1.240 RESID 96 (L): N 125.652 125.652 126.165 -0.513 RESID 96 (L): HA 4.662 4.662 4.593 0.069 RESID 96 (L): C 172.420 172.420 176.462 -4.042 RESID 96 (L): CA 56.503 56.503 54.244 2.259 RESID 96 (L): CB 42.806 42.806 43.809 -1.003 RESID 96 (L): H 8.231 8.231 8.291 -0.060 RESID 97 (I): N 131.597 131.597 124.672 6.925 RESID 97 (I): HA 4.240 4.240 3.864 0.376 RESID 97 (I): C 174.158 174.158 176.516 -2.358 RESID 97 (I): CA 61.169 61.169 61.858 -0.689 RESID 97 (I): CB 37.803 37.803 38.106 -0.303 RESID 97 (I): H 9.661 9.661 8.542 1.119 RESID 98 (G): N 116.731 116.731 106.067 10.664 RESID 98 (G): C 176.923 176.923 173.764 3.159 RESID 98 (G): CA 43.064 43.064 43.321 -0.257 RESID 98 (G): H 8.465 8.465 7.806 0.659 RESID 99 (S): N 116.632 116.632 117.503 -0.871 RESID 99 (S): HA 4.509 4.509 4.398 0.111 RESID 99 (S): C 175.013 175.013 174.711 0.302 RESID 99 (S): CA 58.328 58.328 59.130 -0.802 RESID 99 (S): CB 63.996 63.996 63.254 0.742 RESID 99 (S): H 8.759 8.759 8.532 0.227 RESID 100 (S): N 116.696 116.696 118.382 -1.686 RESID 100 (S): HA 4.447 4.447 4.573 -0.126 RESID 100 (S): C 175.403 175.403 174.337 1.066 RESID 100 (S): CA 59.209 59.209 59.460 -0.251 RESID 100 (S): CB 64.035 64.035 63.823 0.212 RESID 100 (S): H 8.617 8.617 8.655 -0.038 RESID 101 (S): N 115.247 115.247 115.991 -0.744 RESID 101 (S): HA 5.346 5.346 5.613 -0.267 RESID 101 (S): C 176.888 176.888 172.857 4.031 RESID 101 (S): CA 57.021 57.021 57.189 -0.168 RESID 101 (S): CB 66.391 66.391 66.540 -0.149 RESID 101 (S): H 7.952 7.952 7.544 0.408 RESID 102 (A): N 121.438 121.438 121.264 0.174 RESID 102 (A): HA 5.087 5.087 5.255 -0.168 RESID 102 (A): C 173.807 173.807 176.005 -2.198 RESID 102 (A): CA 51.823 51.823 50.833 0.990 RESID 102 (A): CB 24.071 24.071 22.737 1.334 RESID 102 (A): H 8.286 8.286 8.880 -0.594 RESID 103 (T): N 118.007 118.007 117.795 0.212 RESID 103 (T): HA 5.560 5.560 5.286 0.274 RESID 103 (T): C 176.159 176.159 173.681 2.478 RESID 103 (T): CA 61.342 61.342 61.660 -0.318 RESID 103 (T): CB 71.171 71.171 70.785 0.386 RESID 103 (T): H 9.636 9.636 9.531 0.105 RESID 104 (C): N 127.602 127.602 129.018 -1.416 RESID 104 (C): HA 4.366 4.366 5.036 -0.670 RESID 104 (C): C 174.892 174.892 173.766 1.126 RESID 104 (C): CA 55.479 55.479 57.035 -1.556 RESID 104 (C): CB 39.185 39.185 26.296 12.889 RESID 104 (C): H 8.338 8.338 8.773 -0.435 RESID 105 (I): N 126.775 126.775 124.819 1.956 RESID 105 (I): HA 4.909 4.909 4.995 -0.087 RESID 105 (I): C 174.390 174.390 173.930 0.460 RESID 105 (I): CA 60.221 60.221 58.556 1.665 RESID 105 (I): CB 42.522 42.522 41.299 1.223 RESID 105 (I): H 9.375 9.375 9.267 0.108 RESID 106 (I): N 118.256 118.256 121.184 -2.928 RESID 106 (I): HA 4.070 4.070 4.266 -0.196 RESID 106 (I): C 172.560 172.560 176.608 -4.048 RESID 106 (I): CA 61.889 61.889 60.807 1.082 RESID 106 (I): CB 39.685 39.685 36.235 3.450 RESID 106 (I): H 8.041 8.041 8.510 -0.469 RESID 107 (S): N 120.167 120.167 121.059 -0.892 RESID 107 (S): HA 4.376 4.376 4.524 -0.148 RESID 107 (S): C 174.594 174.594 175.258 -0.664 RESID 107 (S): CA 57.111 57.111 58.903 -1.792 RESID 107 (S): CB 63.835 63.835 64.984 -1.149 RESID 107 (S): H 8.013 8.013 8.993 -0.980 RESID 108 (G): N 119.089 119.089 110.502 8.587 RESID 108 (G): C 174.665 174.665 174.270 0.395 RESID 108 (G): CA 47.488 47.488 45.366 2.122 RESID 108 (G): H 9.116 9.116 7.537 1.579 RESID 109 (D): N 127.143 127.143 123.434 3.709 RESID 109 (D): HA 4.761 4.761 4.559 0.202 RESID 109 (D): C 173.724 173.724 176.803 -3.079 RESID 109 (D): CA 53.723 53.723 56.435 -2.712 RESID 109 (D): CB 41.232 41.232 41.288 -0.056 RESID 109 (D): H 8.845 8.845 8.413 0.432 RESID 110 (T): N 115.044 115.044 111.106 3.938 RESID 110 (T): HA 4.663 4.663 4.543 0.120 RESID 110 (T): C 175.636 175.636 172.142 3.494 RESID 110 (T): CA 58.612 58.612 60.049 -1.437 RESID 110 (T): CB 71.146 71.146 70.484 0.662 RESID 110 (T): H 8.134 8.134 7.353 0.781 RESID 111 (V): N 115.728 115.728 119.868 -4.140 RESID 111 (V): HA 5.315 5.315 5.058 0.257 RESID 111 (V): C 174.752 174.752 175.099 -0.347 RESID 111 (V): CA 58.641 58.641 60.067 -1.426 RESID 111 (V): CB 33.824 33.824 32.166 1.659 RESID 111 (V): H 8.310 8.310 8.508 -0.198 RESID 112 (I): N 117.116 117.116 119.159 -2.043 RESID 112 (I): HA 4.506 4.506 4.699 -0.193 RESID 112 (I): C 174.637 174.637 174.298 0.339 RESID 112 (I): CA 59.495 59.495 59.184 0.311 RESID 112 (I): CB 43.191 43.191 41.865 1.325 RESID 112 (I): H 8.945 8.945 8.482 0.463 RESID 113 (W): N 121.755 121.755 121.442 0.313 RESID 113 (W): HA 5.107 5.107 5.153 -0.046 RESID 113 (W): C 170.413 170.413 176.983 -6.570 RESID 113 (W): CA 56.377 56.377 56.408 -0.031 RESID 113 (W): CB 30.296 30.296 31.295 -0.999 RESID 113 (W): H 7.567 7.567 8.663 -1.096 RESID 114 (D): N 123.286 123.286 119.471 3.815 RESID 114 (D): HA 4.207 4.207 4.497 -0.290 RESID 114 (D): C 174.083 174.083 176.288 -2.205 RESID 114 (D): CA 55.401 55.401 54.797 0.604 RESID 114 (D): CB 40.149 40.149 41.132 -0.983 RESID 114 (D): H 9.451 9.451 8.581 0.870 RESID 115 (Q): N 116.139 116.139 119.610 -3.471 RESID 115 (Q): HA 4.745 4.745 4.114 0.631 RESID 115 (Q): C 173.639 173.639 176.616 -2.977 RESID 115 (Q): CA 53.183 53.183 56.452 -3.269 RESID 115 (Q): CB 32.323 32.323 29.184 3.139 RESID 115 (Q): H 7.305 7.305 7.754 -0.449 RESID 116 (E): N 120.881 120.881 124.290 -3.409 RESID 116 (E): HA 4.330 4.330 4.243 0.087 RESID 116 (E): C 173.578 173.578 177.056 -3.478 RESID 116 (E): CA 55.157 55.157 58.196 -3.038 RESID 116 (E): CB 30.215 30.215 30.087 0.128 RESID 116 (E): H 8.615 8.615 8.833 -0.218 RESID 117 (T): N 119.889 119.889 111.256 8.633 RESID 117 (T): HA 3.609 3.609 4.403 -0.794 RESID 117 (T): C 176.699 176.699 171.653 5.046 RESID 117 (T): CA 61.757 61.757 60.135 1.622 RESID 117 (T): CB 69.799 69.799 69.571 0.228 RESID 117 (T): H 8.075 8.075 7.497 0.578 RESID 118 (P): HA 4.532 4.532 4.344 0.188 RESID 118 (P): C 175.300 175.300 175.994 -0.694 RESID 118 (P): CA 62.360 62.360 62.916 -0.556 RESID 118 (P): CB 32.888 32.888 32.175 0.713 RESID 119 (I): N 114.729 114.729 121.686 -6.957 RESID 119 (I): HA 4.287 4.287 4.316 -0.029 RESID 119 (I): C 174.748 174.748 174.387 0.361 RESID 119 (I): CA 59.242 59.242 60.400 -1.158 RESID 119 (I): CB 41.184 41.184 42.617 -1.433 RESID 119 (I): H 7.874 7.874 7.745 0.129 RESID 120 (C): N 123.444 123.444 123.949 -0.505 RESID 120 (C): HA 5.550 5.550 4.872 0.678 RESID 120 (C): C 175.583 175.583 174.635 0.948 RESID 120 (C): CA 53.694 53.694 58.572 -4.878 RESID 120 (C): CB 41.450 41.450 28.516 12.934 RESID 120 (C): H 8.583 8.583 8.435 0.148 RESID 121 (D): N 124.459 124.459 124.980 -0.521 RESID 121 (D): HA 5.307 5.307 4.523 0.784 RESID 121 (D): C 174.495 174.495 176.689 -2.194 RESID 121 (D): CA 52.217 52.217 55.064 -2.847 RESID 121 (D): CB 44.403 44.403 41.368 3.035 RESID 121 (D): H 9.309 9.309 8.916 0.393 N HA C CA CB H RESID 3 (N): 4.964 0.888 0.424 -1.239 3.025 0.138 RESID 4 (A): 3.263 -0.168 -1.948 -0.403 -1.287 0.323 RESID 5 (P): ----- 0.473 -3.163 -1.302 -0.362 ----- RESID 6 (E): 8.414 -0.181 -1.200 0.274 0.250 0.530 RESID 7 (W): 2.026 -1.048 -0.047 3.220 -1.220 0.332 RESID 8 (L): -3.271 0.390 ----- -0.818 -1.127 -0.250 RESID 9 (P): ----- -0.134 -4.355 -0.785 -0.008 ----- RESID 10 (F): -9.091 -0.648 -0.172 -3.266 3.124 -1.584 RESID 11 (A): 2.327 0.090 -0.567 1.150 2.945 -0.699 RESID 12 (R): -2.611 -0.119 4.936 ----- 1.621 0.947 RESID 13 (P): ----- -1.018 -5.683 -0.946 -0.640 ----- RESID 14 (T): -2.769 -0.396 -0.685 0.283 -0.971 -0.157 RESID 15 (Q): 2.047 -0.036 -0.737 -2.529 1.961 -0.459 RESID 16 (L): 6.211 -0.186 -4.595 0.363 0.270 0.708 RESID 17 (T): 2.648 0.700 0.490 -4.722 1.217 0.503 RESID 18 (D): 7.201 -0.122 -2.577 -1.216 -1.175 0.385 RESID 19 (E): 1.832 -0.161 -2.709 -1.227 -0.714 0.302 RESID 20 (F): 5.639 0.500 0.338 -2.807 2.164 0.224 RESID 21 (E): -1.604 0.333 -0.287 -1.004 -0.724 -0.676 RESID 22 (F): -1.437 0.044 3.719 -0.580 -0.392 0.609 RESID 23 (P): ----- 0.069 -4.698 -0.296 0.468 ----- RESID 24 (I): 2.417 -0.367 -5.181 1.815 -0.630 -0.038 RESID 25 (G): 2.049 ----- 1.625 -0.418 ----- 0.642 RESID 26 (T): 4.193 -0.658 3.883 5.826 -0.858 0.252 RESID 27 (Y): 2.195 0.611 -1.812 -1.770 0.700 -0.191 RESID 28 (L): -3.371 -0.115 -3.072 0.044 0.637 0.574 RESID 29 (N): 1.022 -0.015 0.935 1.995 0.460 -0.529 RESID 30 (Y): 2.396 0.071 0.100 -0.307 4.249 1.364 RESID 31 (E): -7.807 0.051 -0.865 -1.798 -0.625 0.064 RESID 32 (C): -1.645 0.094 -1.857 -3.850 8.034 0.866 RESID 33 (R): 0.774 ----- 2.001 2.134 -1.605 -1.076 RESID 34 (P): ----- 0.058 ----- 0.765 -0.801 ----- RESID 35 (G): 2.526 ----- 3.768 -0.881 ----- -0.170 RESID 36 (Y): -3.043 0.442 -2.287 -0.324 2.023 1.031 RESID 37 (S): -1.417 0.690 -0.473 -4.677 2.174 1.291 RESID 38 (G): 4.452 ----- 2.303 0.919 ----- 0.410 RESID 39 (R): 6.023 0.190 1.833 2.856 0.322 -0.105 RESID 40 (P): ----- 0.401 -1.568 1.397 0.282 ----- RESID 41 (F): -2.611 0.422 2.091 -0.393 -1.403 0.113 RESID 42 (S): -3.061 0.590 0.381 -1.583 1.956 0.070 RESID 43 (I): -1.623 0.388 0.043 0.418 -0.642 0.802 RESID 44 (I): -1.568 0.220 -3.173 0.427 0.988 0.985 RESID 45 (C): 0.603 0.124 -1.241 -3.761 15.300 -0.609 RESID 46 (L): 10.188 0.424 -4.821 -2.701 2.133 0.691 RESID 47 (K): -3.007 -0.355 -2.163 2.360 -2.084 0.342 RESID 48 (N): -9.726 0.186 ----- -0.288 -1.111 -0.986 RESID 49 (S): 3.705 0.120 ----- 0.040 -0.970 0.004 RESID 50 (V): 1.024 0.235 -0.312 -3.793 2.388 -0.959 RESID 51 (W): 7.788 0.980 -6.383 -2.191 2.895 1.022 RESID 52 (T): 3.198 0.515 0.430 -2.065 1.382 0.492 RESID 53 (G): -0.038 ----- 1.173 0.692 ----- 0.754 RESID 54 (A): -0.693 0.125 -4.637 -0.330 0.392 -0.326 RESID 55 (K): -0.893 -0.282 -3.408 0.613 -0.012 -0.075 RESID 56 (D): -0.357 -0.449 -3.488 -0.662 -0.280 -0.366 RESID 57 (R): -1.650 -0.300 -4.237 -2.172 1.623 -0.559 RESID 58 (C): -0.455 0.954 2.848 -3.859 14.266 -0.452 RESID 59 (R): 1.986 0.534 -1.725 -0.528 -1.061 0.421 RESID 60 (R): 2.961 -0.779 -3.084 2.756 0.127 0.815 RESID 61 (K): 2.741 -0.321 -3.062 1.846 2.156 0.411 RESID 62 (S): -1.473 0.382 0.469 -0.306 1.472 0.017 RESID 63 (C): -0.604 -0.497 1.300 2.882 12.310 -0.415 RESID 64 (R): -3.729 -0.553 -1.860 0.882 -1.774 -0.233 RESID 65 (N): 1.978 -0.505 0.387 1.972 -0.364 -0.373 RESID 67 (P): ----- 0.124 -3.995 -1.041 1.202 ----- RESID 68 (D): -4.570 0.080 -1.065 -1.571 -0.231 0.590 RESID 69 (P): ----- -0.249 -5.113 -0.908 -1.516 ----- RESID 70 (V): 3.955 -0.015 -6.141 -0.543 -0.946 -0.418 RESID 71 (N): 0.619 -0.607 0.394 1.964 -2.650 0.840 RESID 72 (G): -3.249 ----- 3.952 2.086 ----- -0.473 RESID 73 (M): -4.073 0.160 0.995 0.095 3.911 1.241 RESID 74 (V): -1.301 -0.339 1.199 -0.842 0.241 0.489 RESID 75 (H): -1.548 -0.049 1.926 -0.657 -3.326 0.984 RESID 76 (V): 3.622 -0.057 -1.080 1.588 -1.841 0.382 RESID 77 (I): -1.839 0.039 -4.305 -0.349 0.775 -0.530 RESID 78 (K): 3.632 0.351 -4.180 -1.435 -0.237 0.899 RESID 79 (G): 1.697 ----- 1.981 0.531 ----- -0.208 RESID 80 (I): -11.377 0.900 -0.427 -1.571 2.542 -0.410 RESID 81 (Q): -6.810 0.109 -1.072 1.000 -1.691 -0.603 RESID 82 (F): -1.948 -0.213 -2.636 -1.537 0.915 0.443 RESID 83 (G): 4.142 ----- 0.513 -0.070 ----- 0.959 RESID 84 (S): 0.233 -0.106 3.936 0.984 -0.335 0.692 RESID 85 (Q): -3.796 -0.047 -1.747 -0.187 0.060 -0.367 RESID 86 (I): -1.425 -0.318 1.553 1.654 -1.054 0.398 RESID 87 (K): -3.084 0.289 -0.609 0.443 1.928 -1.055 RESID 88 (Y): -2.337 0.407 -0.918 -0.228 2.911 -0.485 RESID 89 (S): -3.363 -0.543 3.657 1.381 1.408 0.060 RESID 90 (C): -1.071 0.959 -0.119 -5.105 13.442 0.698 RESID 91 (T): 9.796 -0.371 2.228 2.223 -1.212 2.182 RESID 92 (K): 3.223 -0.175 -5.585 0.518 -0.437 -0.112 RESID 93 (G): 5.428 ----- 1.822 0.281 ----- 0.562 RESID 94 (Y): -0.041 -0.236 1.234 1.392 0.170 0.613 RESID 95 (R): 0.989 0.329 1.179 0.190 -0.605 1.240 RESID 96 (L): -0.513 0.069 -4.042 2.259 -1.003 -0.060 RESID 97 (I): 6.925 0.376 -2.358 -0.689 -0.303 1.119 RESID 98 (G): 10.664 ----- 3.159 -0.257 ----- 0.659 RESID 99 (S): -0.871 0.111 0.302 -0.802 0.742 0.227 RESID 100 (S): -1.686 -0.126 1.066 -0.251 0.212 -0.038 RESID 101 (S): -0.744 -0.267 4.031 -0.168 -0.149 0.408 RESID 102 (A): 0.174 -0.168 -2.198 0.990 1.334 -0.594 RESID 103 (T): 0.212 0.274 2.478 -0.318 0.386 0.105 RESID 104 (C): -1.416 -0.670 1.126 -1.556 12.889 -0.435 RESID 105 (I): 1.956 -0.087 0.460 1.665 1.223 0.108 RESID 106 (I): -2.928 -0.196 -4.048 1.082 3.450 -0.469 RESID 107 (S): -0.892 -0.148 -0.664 -1.792 -1.149 -0.980 RESID 108 (G): 8.587 ----- 0.395 2.122 ----- 1.579 RESID 109 (D): 3.709 0.202 -3.079 -2.712 -0.056 0.432 RESID 110 (T): 3.938 0.120 3.494 -1.437 0.662 0.781 RESID 111 (V): -4.140 0.257 -0.347 -1.426 1.659 -0.198 RESID 112 (I): -2.043 -0.193 0.339 0.311 1.325 0.463 RESID 113 (W): 0.313 -0.046 -6.570 -0.031 -0.999 -1.096 RESID 114 (D): 3.815 -0.290 -2.205 0.604 -0.983 0.870 RESID 115 (Q): -3.471 0.631 -2.977 -3.269 3.139 -0.449 RESID 116 (E): -3.409 0.087 -3.478 -3.038 0.128 -0.218 RESID 117 (T): 8.633 -0.794 5.046 1.622 0.228 0.578 RESID 118 (P): ----- 0.188 -0.694 -0.556 0.713 ----- RESID 119 (I): -6.957 -0.029 0.361 -1.158 -1.433 0.129 RESID 120 (C): -0.505 0.678 0.948 -4.878 12.934 0.148 RESID 121 (D): -0.521 0.784 -2.194 -2.847 3.035 0.393 DATA CS_STAT_INFO N RMS: 4.113 ppm Count: 110 Average Difference: -0.401 +/- 4.112 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 128 Average Difference: -0.062 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 2.765 ppm Count: 115 Average Difference: 0.729 +/- 2.679 ppm DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 118 Average Difference: 0.357 +/- 1.877 ppm DATA CS_STAT_INFO CB RMS: 3.980 ppm Count: 109 Average Difference: -1.299 +/- 3.780 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 110 Average Difference: -0.183 +/- 0.655 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.751 -0.784 RESID 2 (C): HA 4.527 4.527 4.375 0.152 RESID 2 (C): C 174.023 174.023 175.346 -1.323 RESID 2 (C): CA 58.972 58.972 59.003 -0.031 RESID 2 (C): CB 45.059 45.059 27.523 17.536 RESID 2 (C): H 9.327 9.327 7.981 1.346 RESID 3 (N): N 119.722 119.722 116.003 3.719 RESID 3 (N): HA 5.249 5.249 4.434 0.815 RESID 3 (N): C 175.027 175.027 174.465 0.562 RESID 3 (N): CA 52.513 52.513 53.448 -0.935 RESID 3 (N): CB 39.643 39.643 37.940 1.703 RESID 3 (N): H 8.686 8.686 8.250 0.436 RESID 4 (A): N 122.403 122.403 119.831 2.572 RESID 4 (A): HA 4.429 4.429 4.533 -0.104 RESID 4 (A): C 173.517 173.517 175.948 -2.431 RESID 4 (A): CA 51.813 51.813 52.358 -0.545 RESID 4 (A): CB 16.987 16.987 18.638 -1.651 RESID 4 (A): H 8.401 8.401 8.170 0.231 RESID 5 (P): HA 3.908 3.908 4.367 -0.459 RESID 5 (P): C 172.806 172.806 176.880 -4.074 RESID 5 (P): CA 62.451 62.451 64.042 -1.591 RESID 5 (P): CB 31.552 31.552 32.027 -0.475 RESID 6 (E): N 121.296 121.296 113.923 7.373 RESID 6 (E): HA 4.191 4.191 4.335 -0.144 RESID 6 (E): C 172.835 172.835 173.854 -1.019 RESID 6 (E): CA 56.175 56.175 56.096 0.078 RESID 6 (E): CB 29.964 29.964 29.457 0.507 RESID 6 (E): H 8.443 8.443 8.013 0.430 RESID 7 (W): N 124.746 124.746 122.396 2.350 RESID 7 (W): HA 3.932 3.932 4.943 -1.011 RESID 7 (W): C 174.236 174.236 174.701 -0.465 RESID 7 (W): CA 59.912 59.912 56.438 3.474 RESID 7 (W): CB 29.033 29.033 30.355 -1.322 RESID 7 (W): H 8.674 8.674 8.318 0.356 RESID 8 (L): N 125.782 125.782 130.699 -4.917 RESID 8 (L): HA 4.556 4.556 4.305 0.251 RESID 8 (L): CA 49.965 49.965 49.650 0.315 RESID 8 (L): CB 42.893 42.893 43.039 -0.146 RESID 8 (L): H 7.922 7.922 7.917 0.005 RESID 9 (P): HA 3.598 3.598 3.083 0.515 RESID 9 (P): C 172.961 172.961 177.638 -4.677 RESID 9 (P): CA 63.540 63.540 64.058 -0.518 RESID 9 (P): CB 31.437 31.437 31.239 0.198 RESID 10 (F): N 106.863 106.863 115.890 -9.027 RESID 10 (F): HA 3.609 3.609 3.930 -0.321 RESID 10 (F): C 175.535 175.535 175.517 0.018 RESID 10 (F): CA 53.857 53.857 57.451 -3.594 RESID 10 (F): CB 40.775 40.775 37.687 3.088 RESID 10 (F): H 5.588 5.588 7.292 -1.704 RESID 11 (A): N 121.214 121.214 119.257 1.957 RESID 11 (A): HA 5.143 5.143 5.355 -0.212 RESID 11 (A): C 175.918 175.918 176.007 -0.089 RESID 11 (A): CA 51.868 51.868 50.390 1.478 RESID 11 (A): CB 24.730 24.730 21.286 3.444 RESID 11 (A): H 6.349 6.349 7.025 -0.676 RESID 12 (R): N 117.160 117.160 119.908 -2.748 RESID 12 (R): HA 4.697 4.697 4.722 -0.025 RESID 12 (R): C 178.499 178.499 173.645 4.854 RESID 12 (R): CB 30.865 30.865 30.738 0.127 RESID 12 (R): H 9.219 9.219 7.902 1.317 RESID 13 (P): HA 3.669 3.669 4.988 -1.319 RESID 13 (P): C 171.555 171.555 177.385 -5.830 RESID 13 (P): CA 61.381 61.381 62.551 -1.170 RESID 13 (P): CB 31.548 31.548 33.231 -1.683 RESID 14 (T): N 112.823 112.823 112.376 0.447 RESID 14 (T): HA 3.905 3.905 4.238 -0.333 RESID 14 (T): C 174.364 174.364 175.775 -1.411 RESID 14 (T): CA 63.180 63.180 63.663 -0.483 RESID 14 (T): CB 68.154 68.154 69.376 -1.222 RESID 14 (T): H 8.062 8.062 8.278 -0.216 RESID 15 (Q): N 119.736 119.736 118.497 1.239 RESID 15 (Q): HA 4.501 4.501 4.448 0.053 RESID 15 (Q): C 174.815 174.815 177.058 -2.243 RESID 15 (Q): CA 54.367 54.367 57.615 -3.248 RESID 15 (Q): CB 31.116 31.116 28.596 2.520 RESID 15 (Q): H 7.758 7.758 8.331 -0.573 RESID 16 (L): N 124.583 124.583 119.475 5.108 RESID 16 (L): HA 4.361 4.361 4.201 0.160 RESID 16 (L): C 172.167 172.167 177.273 -5.106 RESID 16 (L): CA 55.297 55.297 56.541 -1.244 RESID 16 (L): CB 42.034 42.034 41.676 0.358 RESID 16 (L): H 8.458 8.458 8.066 0.392 RESID 17 (T): N 116.730 116.730 110.563 6.167 RESID 17 (T): HA 4.633 4.633 3.967 0.666 RESID 17 (T): C 175.703 175.703 175.069 0.634 RESID 17 (T): CA 60.358 60.358 64.664 -4.306 RESID 17 (T): CB 70.110 70.110 68.753 1.357 RESID 17 (T): H 8.325 8.325 7.509 0.816 RESID 18 (D): N 122.839 122.839 116.897 5.942 RESID 18 (D): HA 4.742 4.742 4.809 -0.067 RESID 18 (D): C 173.642 173.642 174.972 -1.330 RESID 18 (D): CA 53.213 53.213 54.272 -1.059 RESID 18 (D): CB 39.922 39.922 42.597 -2.675 RESID 18 (D): H 8.487 8.487 7.613 0.874 RESID 19 (E): N 120.523 120.523 120.293 0.230 RESID 19 (E): HA 4.073 4.073 4.550 -0.477 RESID 19 (E): C 174.249 174.249 175.646 -1.397 RESID 19 (E): CA 56.150 56.150 55.145 1.005 RESID 19 (E): CB 29.343 29.343 30.056 -0.713 RESID 19 (E): H 7.931 7.931 7.485 0.446 RESID 20 (F): N 118.500 118.500 121.146 -2.646 RESID 20 (F): HA 4.746 4.746 4.640 0.106 RESID 20 (F): C 174.885 174.885 174.924 -0.039 RESID 20 (F): CA 57.514 57.514 59.130 -1.616 RESID 20 (F): CB 40.483 40.483 40.345 0.138 RESID 20 (F): H 8.279 8.279 8.535 -0.256 RESID 21 (E): N 117.080 117.080 119.041 -1.961 RESID 21 (E): HA 5.010 5.010 4.599 0.411 RESID 21 (E): C 174.900 174.900 174.877 0.023 RESID 21 (E): CA 54.273 54.273 55.944 -1.671 RESID 21 (E): CB 31.373 31.373 30.870 0.503 RESID 21 (E): H 7.022 7.022 7.771 -0.749 RESID 22 (F): N 119.655 119.655 122.647 -2.992 RESID 22 (F): HA 4.969 4.969 4.932 0.037 RESID 22 (F): C 176.708 176.708 173.140 3.568 RESID 22 (F): CA 54.776 54.776 55.238 -0.462 RESID 22 (F): CB 41.746 41.746 43.096 -1.350 RESID 22 (F): H 8.974 8.974 8.512 0.462 RESID 23 (P): HA 4.588 4.588 4.515 0.073 RESID 23 (P): C 171.163 171.163 175.916 -4.753 RESID 23 (P): CA 62.417 62.417 62.449 -0.032 RESID 23 (P): CB 32.655 32.655 32.874 -0.219 RESID 24 (I): N 123.238 123.238 120.385 2.853 RESID 24 (I): HA 3.410 3.410 3.571 -0.161 RESID 24 (I): C 172.283 172.283 177.461 -5.178 RESID 24 (I): CA 64.046 64.046 62.729 1.317 RESID 24 (I): CB 37.449 37.449 37.260 0.189 RESID 24 (I): H 8.199 8.199 8.328 -0.129 RESID 25 (G): N 115.962 115.962 115.250 0.712 RESID 25 (G): C 174.927 174.927 174.509 0.418 RESID 25 (G): CA 44.423 44.423 44.732 -0.309 RESID 25 (G): H 9.061 9.061 8.526 0.535 RESID 26 (T): N 117.152 117.152 119.193 -2.041 RESID 26 (T): HA 4.081 4.081 4.277 -0.196 RESID 26 (T): C 176.723 176.723 173.710 3.013 RESID 26 (T): CA 65.711 65.711 63.740 1.971 RESID 26 (T): CB 70.084 70.084 69.549 0.535 RESID 26 (T): H 7.704 7.704 7.513 0.191 RESID 27 (Y): N 125.094 125.094 124.702 0.392 RESID 27 (Y): HA 5.792 5.792 4.920 0.872 RESID 27 (Y): C 173.835 173.835 175.730 -1.895 RESID 27 (Y): CA 55.863 55.863 57.688 -1.825 RESID 27 (Y): CB 40.876 40.876 39.820 1.056 RESID 27 (Y): H 8.542 8.542 8.702 -0.160 RESID 28 (L): N 120.714 120.714 124.896 -4.182 RESID 28 (L): HA 4.784 4.784 4.449 0.335 RESID 28 (L): C 172.808 172.808 175.732 -2.924 RESID 28 (L): CA 53.183 53.183 53.519 -0.336 RESID 28 (L): CB 45.938 45.938 43.741 2.197 RESID 28 (L): H 9.000 9.000 8.819 0.181 RESID 29 (N): N 121.617 121.617 122.180 -0.563 RESID 29 (N): HA 4.900 4.900 4.740 0.160 RESID 29 (N): C 174.783 174.783 174.205 0.578 RESID 29 (N): CA 54.232 54.232 52.235 1.997 RESID 29 (N): CB 39.191 39.191 38.608 0.583 RESID 29 (N): H 8.544 8.544 8.864 -0.320 RESID 30 (Y): N 126.738 126.738 123.940 2.798 RESID 30 (Y): HA 4.686 4.686 4.586 0.100 RESID 30 (Y): C 174.911 174.911 175.046 -0.135 RESID 30 (Y): CA 56.901 56.901 56.861 0.040 RESID 30 (Y): CB 44.842 44.842 40.541 4.301 RESID 30 (Y): H 9.324 9.324 7.998 1.326 RESID 31 (E): N 114.116 114.116 122.782 -8.666 RESID 31 (E): HA 4.710 4.710 4.582 0.128 RESID 31 (E): C 173.694 173.694 174.792 -1.098 RESID 31 (E): CA 53.119 53.119 54.503 -1.384 RESID 31 (E): CB 32.626 32.626 32.361 0.265 RESID 31 (E): H 8.553 8.553 8.505 0.048 RESID 32 (C): N 121.086 121.086 124.882 -3.796 RESID 32 (C): HA 5.051 5.051 4.591 0.460 RESID 32 (C): C 173.553 173.553 175.191 -1.638 RESID 32 (C): CA 54.480 54.480 58.720 -4.240 RESID 32 (C): CB 37.487 37.487 26.223 11.264 RESID 32 (C): H 9.784 9.784 9.105 0.679 RESID 33 (R): N 123.418 123.418 125.896 -2.478 RESID 33 (R): C 176.822 176.822 174.753 2.069 RESID 33 (R): CA 56.311 56.311 55.214 1.097 RESID 33 (R): CB 29.343 29.343 29.144 0.199 RESID 33 (R): H 7.898 7.898 8.372 -0.474 RESID 34 (P): HA 4.380 4.380 4.292 0.088 RESID 34 (P): CA 64.055 64.055 63.952 0.103 RESID 34 (P): CB 31.335 31.335 31.761 -0.426 RESID 35 (G): N 111.039 111.039 109.105 1.934 RESID 35 (G): C 177.546 177.546 173.343 4.203 RESID 35 (G): CA 43.899 43.899 44.791 -0.892 RESID 35 (G): H 8.378 8.378 8.671 -0.293 RESID 36 (Y): N 116.682 116.682 119.048 -2.366 RESID 36 (Y): HA 5.021 5.021 5.409 -0.388 RESID 36 (Y): C 174.005 174.005 174.960 -0.955 RESID 36 (Y): CA 56.495 56.495 56.849 -0.354 RESID 36 (Y): CB 40.981 40.981 40.698 0.283 RESID 36 (Y): H 8.175 8.175 7.484 0.691 RESID 37 (S): N 115.855 115.855 117.573 -1.718 RESID 37 (S): HA 4.819 4.819 4.603 0.216 RESID 37 (S): C 175.442 175.442 175.622 -0.180 RESID 37 (S): CA 56.534 56.534 56.952 -0.418 RESID 37 (S): CB 65.642 65.642 64.720 0.922 RESID 37 (S): H 9.711 9.711 8.956 0.755 RESID 38 (G): N 113.435 113.435 106.845 6.590 RESID 38 (G): C 175.876 175.876 173.406 2.470 RESID 38 (G): CA 45.268 45.268 45.491 -0.223 RESID 38 (G): H 8.288 8.288 8.603 -0.315 RESID 39 (R): N 124.199 124.199 117.951 6.248 RESID 39 (R): HA 4.739 4.739 4.053 0.686 RESID 39 (R): C 175.413 175.413 173.661 1.752 RESID 39 (R): CA 54.740 54.740 55.662 -0.922 RESID 39 (R): CB 29.634 29.634 30.030 -0.397 RESID 39 (R): H 8.350 8.350 7.985 0.365 RESID 40 (P): HA 4.658 4.658 4.538 0.120 RESID 40 (P): C 173.702 173.702 175.847 -2.145 RESID 40 (P): CA 64.470 64.470 63.345 1.125 RESID 40 (P): CB 32.188 32.188 31.776 0.412 RESID 41 (F): N 118.388 118.388 123.857 -5.469 RESID 41 (F): HA 5.163 5.163 4.793 0.370 RESID 41 (F): C 176.886 176.886 175.827 1.059 RESID 41 (F): CA 55.566 55.566 56.390 -0.824 RESID 41 (F): CB 41.264 41.264 43.215 -1.951 RESID 41 (F): H 8.017 8.017 7.967 0.050 RESID 42 (S): N 114.056 114.056 118.199 -4.143 RESID 42 (S): HA 5.771 5.771 5.018 0.753 RESID 42 (S): C 174.978 174.978 174.235 0.743 RESID 42 (S): CA 56.668 56.668 58.163 -1.495 RESID 42 (S): CB 66.152 66.152 64.126 2.026 RESID 42 (S): H 8.540 8.540 8.643 -0.103 RESID 43 (I): N 115.669 115.669 119.792 -4.123 RESID 43 (I): HA 5.065 5.065 4.250 0.815 RESID 43 (I): C 174.535 174.535 174.546 -0.011 RESID 43 (I): CA 60.044 60.044 61.057 -1.014 RESID 43 (I): CB 40.355 40.355 38.528 1.827 RESID 43 (I): H 8.637 8.637 7.683 0.954 RESID 44 (I): N 120.215 120.215 125.711 -5.496 RESID 44 (I): HA 5.286 5.286 5.037 0.249 RESID 44 (I): C 174.033 174.033 176.334 -2.301 RESID 44 (I): CA 59.656 59.656 58.593 1.063 RESID 44 (I): CB 42.330 42.330 39.763 2.567 RESID 44 (I): H 8.687 8.687 8.058 0.629 RESID 45 (C): N 126.257 126.257 127.111 -0.854 RESID 45 (C): HA 3.752 3.752 3.889 -0.137 RESID 45 (C): C 174.946 174.946 174.997 -0.051 RESID 45 (C): CA 55.066 55.066 60.956 -5.890 RESID 45 (C): CB 38.611 38.611 24.119 14.492 RESID 45 (C): H 7.993 7.993 8.444 -0.451 RESID 46 (L): N 132.514 132.514 125.961 6.553 RESID 46 (L): HA 4.416 4.416 4.379 0.037 RESID 46 (L): C 172.195 172.195 176.549 -4.354 RESID 46 (L): CA 54.344 54.344 55.488 -1.144 RESID 46 (L): CB 44.204 44.204 43.172 1.032 RESID 46 (L): H 8.826 8.826 7.801 1.025 RESID 47 (K): N 115.254 115.254 120.929 -5.675 RESID 47 (K): HA 3.988 3.988 4.149 -0.161 RESID 47 (K): C 173.781 173.781 176.737 -2.956 RESID 47 (K): CA 57.983 57.983 56.684 1.299 RESID 47 (K): CB 31.208 31.208 32.542 -1.335 RESID 47 (K): H 7.949 7.949 7.688 0.261 RESID 48 (N): N 115.283 115.283 123.214 -7.931 RESID 48 (N): HA 4.536 4.536 4.338 0.198 RESID 48 (N): CA 53.540 53.540 53.938 -0.398 RESID 48 (N): CB 36.372 36.372 37.712 -1.340 RESID 48 (N): H 8.432 8.432 9.167 -0.735 RESID 49 (S): N 110.595 110.595 106.251 4.344 RESID 49 (S): HA 3.969 3.969 3.927 0.042 RESID 49 (S): CA 59.790 59.790 59.998 -0.208 RESID 49 (S): CB 60.870 60.870 61.648 -0.778 RESID 49 (S): H 8.457 8.457 8.059 0.398 RESID 50 (V): N 117.680 117.680 119.201 -1.521 RESID 50 (V): HA 4.333 4.333 3.884 0.449 RESID 50 (V): C 175.347 175.347 176.013 -0.666 RESID 50 (V): CA 59.884 59.884 65.353 -5.469 RESID 50 (V): CB 34.837 34.837 33.238 1.599 RESID 50 (V): H 6.840 6.840 7.643 -0.803 RESID 51 (W): N 123.510 123.510 115.224 8.286 RESID 51 (W): HA 5.322 5.322 5.050 0.272 RESID 51 (W): C 170.736 170.736 176.512 -5.776 RESID 51 (W): CA 55.937 55.937 56.704 -0.767 RESID 51 (W): CB 30.791 30.791 32.188 -1.397 RESID 51 (W): H 8.310 8.310 7.425 0.885 RESID 52 (T): N 115.962 115.962 114.350 1.612 RESID 52 (T): HA 4.656 4.656 4.238 0.418 RESID 52 (T): C 175.780 175.780 175.279 0.501 RESID 52 (T): CA 61.376 61.376 62.385 -1.009 RESID 52 (T): CB 70.723 70.723 68.415 2.308 RESID 52 (T): H 9.026 9.026 8.730 0.296 RESID 53 (G): N 108.521 108.521 107.447 1.074 RESID 53 (G): C 174.881 174.881 173.707 1.174 RESID 53 (G): CA 45.344 45.344 45.148 0.196 RESID 53 (G): H 8.292 8.292 8.276 0.016 RESID 54 (A): N 121.857 121.857 121.190 0.667 RESID 54 (A): HA 4.153 4.153 3.826 0.327 RESID 54 (A): C 172.786 172.786 176.277 -3.491 RESID 54 (A): CA 51.697 51.697 53.046 -1.349 RESID 54 (A): CB 19.714 19.714 17.775 1.939 RESID 54 (A): H 8.443 8.443 8.188 0.255 RESID 55 (K): N 118.318 118.318 118.677 -0.359 RESID 55 (K): HA 3.744 3.744 4.242 -0.498 RESID 55 (K): C 172.519 172.519 176.635 -4.116 RESID 55 (K): CA 57.944 57.944 56.624 1.320 RESID 55 (K): CB 32.632 32.632 32.915 -0.283 RESID 55 (K): H 7.612 7.612 7.849 -0.237 RESID 56 (D): N 119.214 119.214 121.533 -2.319 RESID 56 (D): HA 4.117 4.117 4.466 -0.349 RESID 56 (D): C 173.700 173.700 176.612 -2.912 RESID 56 (D): CA 55.384 55.384 55.665 -0.281 RESID 56 (D): CB 39.170 39.170 39.720 -0.550 RESID 56 (D): H 8.555 8.555 8.968 -0.413 RESID 57 (R): N 116.006 116.006 116.996 -0.990 RESID 57 (R): HA 3.880 3.880 4.221 -0.341 RESID 57 (R): C 171.638 171.638 175.951 -4.313 RESID 57 (R): CA 55.927 55.927 57.816 -1.889 RESID 57 (R): CB 32.157 32.157 31.045 1.112 RESID 57 (R): H 7.352 7.352 8.506 -1.154 RESID 58 (C): N 115.000 115.000 114.264 0.736 RESID 58 (C): HA 5.574 5.574 5.650 -0.076 RESID 58 (C): C 175.576 175.576 174.524 1.052 RESID 58 (C): CA 52.852 52.852 57.408 -4.556 RESID 58 (C): CB 43.576 43.576 30.247 13.329 RESID 58 (C): H 7.587 7.587 7.938 -0.351 RESID 59 (R): N 123.440 123.440 122.099 1.341 RESID 59 (R): HA 4.760 4.760 4.715 0.045 RESID 59 (R): C 173.566 173.566 174.705 -1.139 RESID 59 (R): CA 54.239 54.239 54.762 -0.523 RESID 59 (R): CB 32.802 32.802 33.855 -1.053 RESID 59 (R): H 8.984 8.984 8.877 0.107 RESID 60 (R): N 125.644 125.644 122.537 3.107 RESID 60 (R): HA 3.651 3.651 4.927 -1.276 RESID 60 (R): C 172.119 172.119 175.706 -3.587 RESID 60 (R): CA 58.298 58.298 54.414 3.884 RESID 60 (R): CB 31.268 31.268 31.763 -0.495 RESID 60 (R): H 9.163 9.163 8.446 0.717 RESID 61 (K): N 124.217 124.217 121.153 3.064 RESID 61 (K): HA 4.117 4.117 4.512 -0.395 RESID 61 (K): C 173.791 173.791 176.194 -2.403 RESID 61 (K): CA 57.198 57.198 54.761 2.437 RESID 61 (K): CB 35.214 35.214 34.007 1.207 RESID 61 (K): H 8.601 8.601 8.099 0.502 RESID 62 (S): N 114.120 114.120 114.770 -0.650 RESID 62 (S): HA 4.765 4.765 4.486 0.279 RESID 62 (S): C 175.019 175.019 174.380 0.639 RESID 62 (S): CA 58.227 58.227 58.609 -0.382 RESID 62 (S): CB 65.387 65.387 63.798 1.589 RESID 62 (S): H 8.494 8.494 8.274 0.220 RESID 63 (C): N 122.858 122.858 119.687 3.171 RESID 63 (C): HA 4.068 4.068 4.634 -0.566 RESID 63 (C): C 176.076 176.076 174.527 1.549 RESID 63 (C): CA 61.267 61.267 58.135 3.132 RESID 63 (C): CB 40.768 40.768 29.360 11.408 RESID 63 (C): H 8.359 8.359 7.937 0.422 RESID 64 (R): N 118.145 118.145 120.688 -2.543 RESID 64 (R): HA 4.166 4.166 4.686 -0.520 RESID 64 (R): C 173.077 173.077 174.706 -1.629 RESID 64 (R): CA 55.980 55.980 55.902 0.078 RESID 64 (R): CB 30.459 30.459 32.162 -1.703 RESID 64 (R): H 8.496 8.496 8.742 -0.246 RESID 65 (N): N 122.302 122.302 119.650 2.652 RESID 65 (N): HA 4.734 4.734 5.144 -0.410 RESID 65 (N): C 175.117 175.117 174.404 0.713 RESID 65 (N): CA 52.112 52.112 52.277 -0.165 RESID 65 (N): CB 38.367 38.367 40.173 -1.806 RESID 65 (N): H 8.691 8.691 9.035 -0.344 RESID 67 (P): HA 4.483 4.483 4.305 0.178 RESID 67 (P): C 172.228 172.228 176.705 -4.477 RESID 67 (P): CA 61.666 61.666 63.330 -1.664 RESID 67 (P): CB 32.487 32.487 31.873 0.613 RESID 68 (D): N 118.184 118.184 119.486 -1.302 RESID 68 (D): HA 4.642 4.642 4.284 0.358 RESID 68 (D): C 173.951 173.951 173.947 0.004 RESID 68 (D): CA 53.179 53.179 54.288 -1.109 RESID 68 (D): CB 40.499 40.499 38.997 1.502 RESID 68 (D): H 8.201 8.201 7.701 0.500 RESID 69 (P): HA 4.236 4.236 4.625 -0.389 RESID 69 (P): C 172.350 172.350 177.433 -5.083 RESID 69 (P): CA 61.911 61.911 62.418 -0.507 RESID 69 (P): CB 31.235 31.235 32.482 -1.247 RESID 70 (V): N 125.745 125.745 122.696 3.049 RESID 70 (V): HA 3.659 3.659 3.721 -0.062 RESID 70 (V): C 171.231 171.231 177.057 -5.826 RESID 70 (V): CA 64.664 64.664 65.045 -0.381 RESID 70 (V): CB 30.851 30.851 32.076 -1.225 RESID 70 (V): H 8.251 8.251 8.606 -0.355 RESID 71 (N): N 119.702 119.702 120.043 -0.341 RESID 71 (N): HA 4.001 4.001 4.533 -0.532 RESID 71 (N): C 176.167 176.167 175.739 0.428 RESID 71 (N): CA 55.520 55.520 53.959 1.561 RESID 71 (N): CB 36.242 36.242 38.537 -2.295 RESID 71 (N): H 8.994 8.994 8.488 0.506 RESID 72 (G): N 104.254 104.254 104.705 -0.451 RESID 72 (G): C 177.732 177.732 174.510 3.222 RESID 72 (G): CA 47.098 47.098 45.202 1.896 RESID 72 (G): H 7.637 7.637 8.118 -0.481 RESID 73 (M): N 116.529 116.529 118.591 -2.062 RESID 73 (M): HA 4.887 4.887 4.455 0.432 RESID 73 (M): C 175.128 175.128 175.498 -0.370 RESID 73 (M): CA 54.890 54.890 54.646 0.244 RESID 73 (M): CB 36.837 36.837 32.883 3.954 RESID 73 (M): H 8.819 8.819 8.036 0.783 RESID 74 (V): N 122.511 122.511 120.882 1.629 RESID 74 (V): HA 4.603 4.603 4.188 0.415 RESID 74 (V): C 176.573 176.573 175.952 0.621 RESID 74 (V): CA 59.009 59.009 61.849 -2.840 RESID 74 (V): CB 34.502 34.502 31.956 2.546 RESID 74 (V): H 8.796 8.796 7.513 1.283 RESID 75 (H): N 125.200 125.200 127.673 -2.473 RESID 75 (H): HA 4.714 4.714 4.692 0.022 RESID 75 (H): C 175.500 175.500 174.083 1.417 RESID 75 (H): CA 53.685 53.685 54.340 -0.655 RESID 75 (H): CB 29.008 29.008 31.273 -2.265 RESID 75 (H): H 8.977 8.977 7.815 1.162 RESID 76 (V): N 127.456 127.456 125.534 1.922 RESID 76 (V): HA 4.172 4.172 4.101 0.071 RESID 76 (V): C 173.257 173.257 175.543 -2.286 RESID 76 (V): CA 62.198 62.198 62.146 0.052 RESID 76 (V): CB 31.340 31.340 31.887 -0.547 RESID 76 (V): H 8.926 8.926 8.663 0.263 RESID 77 (I): N 126.756 126.756 129.188 -2.432 RESID 77 (I): HA 4.151 4.151 3.874 0.277 RESID 77 (I): C 172.744 172.744 177.251 -4.507 RESID 77 (I): CA 62.934 62.934 64.127 -1.193 RESID 77 (I): CB 39.172 39.172 38.292 0.880 RESID 77 (I): H 7.978 7.978 8.273 -0.295 RESID 78 (K): N 123.427 123.427 118.241 5.186 RESID 78 (K): HA 4.577 4.577 4.439 0.138 RESID 78 (K): C 172.800 172.800 176.810 -4.010 RESID 78 (K): CA 55.383 55.383 55.601 -0.218 RESID 78 (K): CB 32.852 32.852 32.861 -0.009 RESID 78 (K): H 9.415 9.415 7.749 1.666 RESID 79 (G): N 108.777 108.777 107.303 1.474 RESID 79 (G): C 176.221 176.221 174.521 1.700 RESID 79 (G): CA 44.882 44.882 45.125 -0.243 RESID 79 (G): H 7.857 7.857 8.444 -0.587 RESID 80 (I): N 109.131 109.131 116.173 -7.042 RESID 80 (I): HA 4.958 4.958 4.022 0.936 RESID 80 (I): C 174.883 174.883 174.206 0.677 RESID 80 (I): CA 60.657 60.657 61.259 -0.602 RESID 80 (I): CB 38.711 38.711 36.944 1.767 RESID 80 (I): H 8.076 8.076 7.890 0.186 RESID 81 (Q): N 116.732 116.732 120.771 -4.039 RESID 81 (Q): HA 4.666 4.666 4.515 0.151 RESID 81 (Q): C 172.989 172.989 173.919 -0.930 RESID 81 (Q): CA 55.501 55.501 54.540 0.961 RESID 81 (Q): CB 30.674 30.674 32.342 -1.668 RESID 81 (Q): H 7.682 7.682 7.923 -0.241 RESID 82 (F): N 119.773 119.773 122.829 -3.056 RESID 82 (F): HA 3.880 3.880 3.971 -0.091 RESID 82 (F): C 173.680 173.680 176.057 -2.377 RESID 82 (F): CA 58.685 58.685 58.950 -0.265 RESID 82 (F): CB 40.119 40.119 39.359 0.760 RESID 82 (F): H 8.615 8.615 8.103 0.512 RESID 83 (G): N 119.507 119.507 114.839 4.668 RESID 83 (G): C 174.662 174.662 174.064 0.598 RESID 83 (G): CA 44.491 44.491 44.515 -0.024 RESID 83 (G): H 9.086 9.086 7.878 1.208 RESID 84 (S): N 118.128 118.128 117.329 0.799 RESID 84 (S): HA 4.415 4.415 4.438 -0.023 RESID 84 (S): C 177.247 177.247 173.373 3.874 RESID 84 (S): CA 60.111 60.111 59.213 0.898 RESID 84 (S): CB 64.281 64.281 64.707 -0.425 RESID 84 (S): H 8.573 8.573 7.685 0.888 RESID 85 (Q): N 119.913 119.913 125.609 -5.696 RESID 85 (Q): HA 5.819 5.819 5.741 0.078 RESID 85 (Q): C 172.795 172.795 174.857 -2.062 RESID 85 (Q): CA 54.165 54.165 54.228 -0.063 RESID 85 (Q): CB 32.744 32.744 32.296 0.448 RESID 85 (Q): H 8.211 8.211 8.491 -0.280 RESID 86 (I): N 119.724 119.724 119.256 0.468 RESID 86 (I): HA 4.757 4.757 5.349 -0.592 RESID 86 (I): C 174.969 174.969 174.375 0.594 RESID 86 (I): CA 59.827 59.827 58.314 1.513 RESID 86 (I): CB 40.794 40.794 42.080 -1.286 RESID 86 (I): H 9.215 9.215 9.246 -0.031 RESID 87 (K): N 117.135 117.135 120.206 -3.071 RESID 87 (K): HA 5.235 5.235 4.986 0.249 RESID 87 (K): C 174.599 174.599 175.350 -0.751 RESID 87 (K): CA 53.713 53.713 54.513 -0.800 RESID 87 (K): CB 36.827 36.827 34.721 2.106 RESID 87 (K): H 7.600 7.600 8.272 -0.672 RESID 88 (Y): N 119.004 119.004 122.286 -3.282 RESID 88 (Y): HA 5.422 5.422 4.668 0.754 RESID 88 (Y): C 174.407 174.407 174.610 -0.203 RESID 88 (Y): CA 56.935 56.935 56.233 0.702 RESID 88 (Y): CB 43.959 43.959 38.397 5.562 RESID 88 (Y): H 8.601 8.601 9.298 -0.697 RESID 89 (S): N 113.228 113.228 115.374 -2.146 RESID 89 (S): HA 4.668 4.668 4.770 -0.102 RESID 89 (S): C 177.136 177.136 174.088 3.048 RESID 89 (S): CA 57.291 57.291 57.949 -0.658 RESID 89 (S): CB 66.534 66.534 64.802 1.732 RESID 89 (S): H 9.007 9.007 8.026 0.981 RESID 90 (C): N 116.009 116.009 117.864 -1.855 RESID 90 (C): HA 5.421 5.421 4.306 1.115 RESID 90 (C): C 173.812 173.812 173.743 0.069 RESID 90 (C): CA 53.084 53.084 58.788 -5.705 RESID 90 (C): CB 41.404 41.404 27.398 14.006 RESID 90 (C): H 8.806 8.806 7.523 1.283 RESID 91 (T): N 120.813 120.813 109.208 11.605 RESID 91 (T): HA 3.994 3.994 4.308 -0.314 RESID 91 (T): C 176.445 176.445 173.739 2.706 RESID 91 (T): CA 63.440 63.440 61.641 1.799 RESID 91 (T): CB 69.608 69.608 71.874 -2.266 RESID 91 (T): H 8.737 8.737 6.671 2.066 RESID 92 (K): N 124.963 124.963 122.491 2.472 RESID 92 (K): HA 4.104 4.104 4.254 -0.150 RESID 92 (K): C 172.310 172.310 177.366 -5.056 RESID 92 (K): CA 58.887 58.887 57.823 1.064 RESID 92 (K): CB 32.139 32.139 32.685 -0.547 RESID 92 (K): H 8.325 8.325 8.487 -0.162 RESID 93 (G): N 113.608 113.608 108.490 5.118 RESID 93 (G): C 175.127 175.127 172.951 2.176 RESID 93 (G): CA 44.711 44.711 44.581 0.130 RESID 93 (G): H 8.827 8.827 8.008 0.819 RESID 94 (Y): N 119.900 119.900 120.996 -1.096 RESID 94 (Y): HA 4.642 4.642 4.791 -0.149 RESID 94 (Y): C 174.548 174.548 173.313 1.235 RESID 94 (Y): CA 57.158 57.158 56.271 0.887 RESID 94 (Y): CB 40.194 40.194 40.036 0.158 RESID 94 (Y): H 8.281 8.281 7.738 0.543 RESID 95 (R): N 122.431 122.431 120.718 1.713 RESID 95 (R): HA 4.528 4.528 4.295 0.233 RESID 95 (R): C 175.179 175.179 173.946 1.233 RESID 95 (R): CA 54.553 54.553 54.590 -0.037 RESID 95 (R): CB 32.201 32.201 32.026 0.175 RESID 95 (R): H 9.608 9.608 8.512 1.096 RESID 96 (L): N 125.652 125.652 124.180 1.472 RESID 96 (L): HA 4.662 4.662 5.049 -0.387 RESID 96 (L): C 172.420 172.420 176.921 -4.501 RESID 96 (L): CA 56.503 56.503 53.969 2.534 RESID 96 (L): CB 42.806 42.806 43.528 -0.722 RESID 96 (L): H 8.231 8.231 8.284 -0.053 RESID 97 (I): N 131.597 131.597 125.838 5.759 RESID 97 (I): HA 4.240 4.240 3.959 0.281 RESID 97 (I): C 174.158 174.158 176.966 -2.808 RESID 97 (I): CA 61.169 61.169 62.381 -1.212 RESID 97 (I): CB 37.803 37.803 37.685 0.118 RESID 97 (I): H 9.661 9.661 7.860 1.801 RESID 98 (G): N 116.731 116.731 106.447 10.284 RESID 98 (G): C 176.923 176.923 173.485 3.438 RESID 98 (G): CA 43.064 43.064 43.502 -0.438 RESID 98 (G): H 8.465 8.465 7.828 0.637 RESID 99 (S): N 116.632 116.632 114.359 2.273 RESID 99 (S): HA 4.509 4.509 4.249 0.260 RESID 99 (S): C 175.013 175.013 174.971 0.042 RESID 99 (S): CA 58.328 58.328 59.260 -0.932 RESID 99 (S): CB 63.996 63.996 63.045 0.951 RESID 99 (S): H 8.759 8.759 8.463 0.296 RESID 100 (S): N 116.696 116.696 119.298 -2.602 RESID 100 (S): HA 4.447 4.447 4.286 0.161 RESID 100 (S): C 175.403 175.403 174.854 0.549 RESID 100 (S): CA 59.209 59.209 60.807 -1.598 RESID 100 (S): CB 64.035 64.035 63.562 0.473 RESID 100 (S): H 8.617 8.617 8.758 -0.141 RESID 101 (S): N 115.247 115.247 113.727 1.520 RESID 101 (S): HA 5.346 5.346 5.201 0.145 RESID 101 (S): C 176.888 176.888 173.412 3.476 RESID 101 (S): CA 57.021 57.021 56.632 0.389 RESID 101 (S): CB 66.391 66.391 64.000 2.391 RESID 101 (S): H 7.952 7.952 7.780 0.172 RESID 102 (A): N 121.438 121.438 131.045 -9.607 RESID 102 (A): HA 5.087 5.087 4.918 0.169 RESID 102 (A): C 173.807 173.807 176.947 -3.140 RESID 102 (A): CA 51.823 51.823 51.559 0.265 RESID 102 (A): CB 24.071 24.071 20.137 3.934 RESID 102 (A): H 8.286 8.286 8.398 -0.112 RESID 103 (T): N 118.007 118.007 119.868 -1.861 RESID 103 (T): HA 5.560 5.560 5.159 0.401 RESID 103 (T): C 176.159 176.159 173.767 2.392 RESID 103 (T): CA 61.342 61.342 62.118 -0.776 RESID 103 (T): CB 71.171 71.171 71.365 -0.194 RESID 103 (T): H 9.636 9.636 9.661 -0.025 RESID 104 (C): N 127.602 127.602 128.436 -0.834 RESID 104 (C): HA 4.366 4.366 4.587 -0.221 RESID 104 (C): C 174.892 174.892 174.201 0.691 RESID 104 (C): CA 55.479 55.479 57.941 -2.462 RESID 104 (C): CB 39.185 39.185 26.297 12.888 RESID 104 (C): H 8.338 8.338 8.756 -0.418 RESID 105 (I): N 126.775 126.775 124.613 2.162 RESID 105 (I): HA 4.909 4.909 4.963 -0.054 RESID 105 (I): C 174.390 174.390 173.623 0.767 RESID 105 (I): CA 60.221 60.221 59.457 0.764 RESID 105 (I): CB 42.522 42.522 41.866 0.656 RESID 105 (I): H 9.375 9.375 9.214 0.161 RESID 106 (I): N 118.256 118.256 122.044 -3.788 RESID 106 (I): HA 4.070 4.070 4.003 0.067 RESID 106 (I): C 172.560 172.560 176.262 -3.702 RESID 106 (I): CA 61.889 61.889 60.286 1.603 RESID 106 (I): CB 39.685 39.685 36.950 2.735 RESID 106 (I): H 8.041 8.041 8.424 -0.383 RESID 107 (S): N 120.167 120.167 122.606 -2.439 RESID 107 (S): HA 4.376 4.376 4.523 -0.147 RESID 107 (S): C 174.594 174.594 175.573 -0.979 RESID 107 (S): CA 57.111 57.111 59.143 -2.032 RESID 107 (S): CB 63.835 63.835 64.117 -0.282 RESID 107 (S): H 8.013 8.013 9.090 -1.077 RESID 108 (G): N 119.089 119.089 110.226 8.863 RESID 108 (G): C 174.665 174.665 174.953 -0.288 RESID 108 (G): CA 47.488 47.488 45.698 1.790 RESID 108 (G): H 9.116 9.116 7.759 1.357 RESID 109 (D): N 127.143 127.143 121.857 5.286 RESID 109 (D): HA 4.761 4.761 4.604 0.157 RESID 109 (D): C 173.724 173.724 176.931 -3.207 RESID 109 (D): CA 53.723 53.723 55.808 -2.085 RESID 109 (D): CB 41.232 41.232 41.475 -0.243 RESID 109 (D): H 8.845 8.845 8.162 0.683 RESID 110 (T): N 115.044 115.044 110.109 4.935 RESID 110 (T): HA 4.663 4.663 4.479 0.184 RESID 110 (T): C 175.636 175.636 171.967 3.669 RESID 110 (T): CA 58.612 58.612 60.003 -1.391 RESID 110 (T): CB 71.146 71.146 70.303 0.843 RESID 110 (T): H 8.134 8.134 7.285 0.849 RESID 111 (V): N 115.728 115.728 120.292 -4.564 RESID 111 (V): HA 5.315 5.315 4.919 0.396 RESID 111 (V): C 174.752 174.752 174.031 0.721 RESID 111 (V): CA 58.641 58.641 59.703 -1.062 RESID 111 (V): CB 33.824 33.824 32.732 1.092 RESID 111 (V): H 8.310 8.310 8.484 -0.174 RESID 112 (I): N 117.116 117.116 118.475 -1.359 RESID 112 (I): HA 4.506 4.506 4.679 -0.173 RESID 112 (I): C 174.637 174.637 174.129 0.508 RESID 112 (I): CA 59.495 59.495 59.226 0.269 RESID 112 (I): CB 43.191 43.191 41.757 1.434 RESID 112 (I): H 8.945 8.945 8.431 0.514 RESID 113 (W): N 121.755 121.755 121.519 0.236 RESID 113 (W): HA 5.107 5.107 5.284 -0.177 RESID 113 (W): C 170.413 170.413 177.073 -6.660 RESID 113 (W): CA 56.377 56.377 56.358 0.019 RESID 113 (W): CB 30.296 30.296 31.395 -1.099 RESID 113 (W): H 7.567 7.567 8.528 -0.961 RESID 114 (D): N 123.286 123.286 119.154 4.132 RESID 114 (D): HA 4.207 4.207 4.510 -0.303 RESID 114 (D): C 174.083 174.083 176.461 -2.378 RESID 114 (D): CA 55.401 55.401 54.560 0.841 RESID 114 (D): CB 40.149 40.149 41.103 -0.954 RESID 114 (D): H 9.451 9.451 8.458 0.993 RESID 115 (Q): N 116.139 116.139 119.064 -2.925 RESID 115 (Q): HA 4.745 4.745 4.121 0.624 RESID 115 (Q): C 173.639 173.639 176.784 -3.145 RESID 115 (Q): CA 53.183 53.183 56.301 -3.118 RESID 115 (Q): CB 32.323 32.323 28.736 3.587 RESID 115 (Q): H 7.305 7.305 7.729 -0.424 RESID 116 (E): N 120.881 120.881 128.333 -7.452 RESID 116 (E): HA 4.330 4.330 4.247 0.083 RESID 116 (E): C 173.578 173.578 176.815 -3.237 RESID 116 (E): CA 55.157 55.157 57.882 -2.725 RESID 116 (E): CB 30.215 30.215 30.776 -0.561 RESID 116 (E): H 8.615 8.615 8.589 0.026 RESID 117 (T): N 119.889 119.889 110.994 8.895 RESID 117 (T): HA 3.609 3.609 4.320 -0.711 RESID 117 (T): C 176.699 176.699 171.432 5.267 RESID 117 (T): CA 61.757 61.757 61.216 0.541 RESID 117 (T): CB 69.799 69.799 69.718 0.081 RESID 117 (T): H 8.075 8.075 7.645 0.430 RESID 118 (P): HA 4.532 4.532 4.424 0.108 RESID 118 (P): C 175.300 175.300 175.810 -0.510 RESID 118 (P): CA 62.360 62.360 62.859 -0.499 RESID 118 (P): CB 32.888 32.888 31.952 0.936 RESID 119 (I): N 114.729 114.729 121.086 -6.357 RESID 119 (I): HA 4.287 4.287 4.334 -0.047 RESID 119 (I): C 174.748 174.748 174.936 -0.188 RESID 119 (I): CA 59.242 59.242 60.361 -1.119 RESID 119 (I): CB 41.184 41.184 41.579 -0.395 RESID 119 (I): H 7.874 7.874 7.993 -0.119 RESID 120 (C): N 123.444 123.444 127.833 -4.389 RESID 120 (C): HA 5.550 5.550 4.894 0.656 RESID 120 (C): C 175.583 175.583 175.342 0.241 RESID 120 (C): CA 53.694 53.694 58.485 -4.791 RESID 120 (C): CB 41.450 41.450 26.821 14.629 RESID 120 (C): H 8.583 8.583 8.810 -0.227 RESID 121 (D): N 124.459 124.459 125.373 -0.914 RESID 121 (D): HA 5.307 5.307 4.504 0.803 RESID 121 (D): C 174.495 174.495 176.334 -1.839 RESID 121 (D): CA 52.217 52.217 55.121 -2.904 RESID 121 (D): CB 44.403 44.403 41.468 2.935 RESID 121 (D): H 9.309 9.309 8.881 0.428 N HA C CA CB H RESID 3 (N): 3.719 0.815 0.562 -0.935 1.703 0.436 RESID 4 (A): 2.572 -0.104 -2.431 -0.545 -1.651 0.231 RESID 5 (P): ----- -0.459 -4.074 -1.591 -0.475 ----- RESID 6 (E): 7.373 -0.144 -1.019 0.078 0.507 0.430 RESID 7 (W): 2.350 -1.011 -0.465 3.474 -1.322 0.356 RESID 8 (L): -4.917 0.251 ----- 0.315 -0.146 0.005 RESID 9 (P): ----- 0.515 -4.677 -0.518 0.198 ----- RESID 10 (F): -9.027 -0.321 0.018 -3.594 3.088 -1.704 RESID 11 (A): 1.957 -0.212 -0.089 1.478 3.444 -0.676 RESID 12 (R): -2.748 -0.025 4.854 ----- 0.127 1.317 RESID 13 (P): ----- -1.319 -5.830 -1.170 -1.683 ----- RESID 14 (T): 0.447 -0.333 -1.411 -0.483 -1.222 -0.216 RESID 15 (Q): 1.239 0.053 -2.243 -3.248 2.520 -0.573 RESID 16 (L): 5.108 0.160 -5.106 -1.244 0.358 0.392 RESID 17 (T): 6.167 0.666 0.634 -4.306 1.357 0.816 RESID 18 (D): 5.942 -0.067 -1.330 -1.059 -2.675 0.874 RESID 19 (E): 0.230 -0.477 -1.397 1.005 -0.713 0.446 RESID 20 (F): -2.646 0.106 -0.039 -1.616 0.138 -0.256 RESID 21 (E): -1.961 0.411 0.023 -1.671 0.503 -0.749 RESID 22 (F): -2.992 0.037 3.568 -0.462 -1.350 0.462 RESID 23 (P): ----- 0.073 -4.753 -0.032 -0.219 ----- RESID 24 (I): 2.853 -0.161 -5.178 1.317 0.189 -0.129 RESID 25 (G): 0.712 ----- 0.418 -0.309 ----- 0.535 RESID 26 (T): -2.041 -0.196 3.013 1.971 0.535 0.191 RESID 27 (Y): 0.392 0.872 -1.895 -1.825 1.056 -0.160 RESID 28 (L): -4.182 0.335 -2.924 -0.336 2.197 0.181 RESID 29 (N): -0.563 0.160 0.578 1.997 0.583 -0.320 RESID 30 (Y): 2.798 0.100 -0.135 0.040 4.301 1.326 RESID 31 (E): -8.666 0.128 -1.098 -1.384 0.265 0.048 RESID 32 (C): -3.796 0.460 -1.638 -4.240 11.264 0.679 RESID 33 (R): -2.478 ----- 2.069 1.097 0.199 -0.474 RESID 34 (P): ----- 0.088 ----- 0.103 -0.426 ----- RESID 35 (G): 1.934 ----- 4.203 -0.892 ----- -0.293 RESID 36 (Y): -2.366 -0.388 -0.955 -0.354 0.283 0.691 RESID 37 (S): -1.718 0.216 -0.180 -0.418 0.922 0.755 RESID 38 (G): 6.590 ----- 2.470 -0.223 ----- -0.315 RESID 39 (R): 6.248 0.686 1.752 -0.922 -0.397 0.365 RESID 40 (P): ----- 0.120 -2.145 1.125 0.412 ----- RESID 41 (F): -5.469 0.370 1.059 -0.824 -1.951 0.050 RESID 42 (S): -4.143 0.753 0.743 -1.495 2.026 -0.103 RESID 43 (I): -4.123 0.815 -0.011 -1.014 1.827 0.954 RESID 44 (I): -5.496 0.249 -2.301 1.063 2.567 0.629 RESID 45 (C): -0.854 -0.137 -0.051 -5.890 14.492 -0.451 RESID 46 (L): 6.553 0.037 -4.354 -1.144 1.032 1.025 RESID 47 (K): -5.675 -0.161 -2.956 1.299 -1.335 0.261 RESID 48 (N): -7.931 0.198 ----- -0.398 -1.340 -0.735 RESID 49 (S): 4.344 0.042 ----- -0.208 -0.778 0.398 RESID 50 (V): -1.521 0.449 -0.666 -5.469 1.599 -0.803 RESID 51 (W): 8.286 0.272 -5.776 -0.767 -1.397 0.885 RESID 52 (T): 1.612 0.418 0.501 -1.009 2.308 0.296 RESID 53 (G): 1.074 ----- 1.174 0.196 ----- 0.016 RESID 54 (A): 0.667 0.327 -3.491 -1.349 1.939 0.255 RESID 55 (K): -0.359 -0.498 -4.116 1.320 -0.283 -0.237 RESID 56 (D): -2.319 -0.349 -2.912 -0.281 -0.550 -0.413 RESID 57 (R): -0.990 -0.341 -4.313 -1.889 1.112 -1.154 RESID 58 (C): 0.736 -0.076 1.052 -4.556 13.329 -0.351 RESID 59 (R): 1.341 0.045 -1.139 -0.523 -1.053 0.107 RESID 60 (R): 3.107 -1.276 -3.587 3.884 -0.495 0.717 RESID 61 (K): 3.064 -0.395 -2.403 2.437 1.207 0.502 RESID 62 (S): -0.650 0.279 0.639 -0.382 1.589 0.220 RESID 63 (C): 3.171 -0.566 1.549 3.132 11.408 0.422 RESID 64 (R): -2.543 -0.520 -1.629 0.078 -1.703 -0.246 RESID 65 (N): 2.652 -0.410 0.713 -0.165 -1.806 -0.344 RESID 67 (P): ----- 0.178 -4.477 -1.664 0.613 ----- RESID 68 (D): -1.302 0.358 0.004 -1.109 1.502 0.500 RESID 69 (P): ----- -0.389 -5.083 -0.507 -1.247 ----- RESID 70 (V): 3.049 -0.062 -5.826 -0.381 -1.225 -0.355 RESID 71 (N): -0.341 -0.532 0.428 1.561 -2.295 0.506 RESID 72 (G): -0.451 ----- 3.222 1.896 ----- -0.481 RESID 73 (M): -2.062 0.432 -0.370 0.244 3.954 0.783 RESID 74 (V): 1.629 0.415 0.621 -2.840 2.546 1.283 RESID 75 (H): -2.473 0.022 1.417 -0.655 -2.265 1.162 RESID 76 (V): 1.922 0.071 -2.286 0.052 -0.547 0.263 RESID 77 (I): -2.432 0.277 -4.507 -1.193 0.880 -0.295 RESID 78 (K): 5.186 0.138 -4.010 -0.218 -0.009 1.666 RESID 79 (G): 1.474 ----- 1.700 -0.243 ----- -0.587 RESID 80 (I): -7.042 0.936 0.677 -0.602 1.767 0.186 RESID 81 (Q): -4.039 0.151 -0.930 0.961 -1.668 -0.241 RESID 82 (F): -3.056 -0.091 -2.377 -0.265 0.760 0.512 RESID 83 (G): 4.668 ----- 0.598 -0.024 ----- 1.208 RESID 84 (S): 0.799 -0.023 3.874 0.898 -0.425 0.888 RESID 85 (Q): -5.696 0.078 -2.062 -0.063 0.448 -0.280 RESID 86 (I): 0.468 -0.592 0.594 1.513 -1.286 -0.031 RESID 87 (K): -3.071 0.249 -0.751 -0.800 2.106 -0.672 RESID 88 (Y): -3.282 0.754 -0.203 0.702 5.562 -0.697 RESID 89 (S): -2.146 -0.102 3.048 -0.658 1.732 0.981 RESID 90 (C): -1.855 1.115 0.069 -5.705 14.006 1.283 RESID 91 (T): 11.605 -0.314 2.706 1.799 -2.266 2.066 RESID 92 (K): 2.472 -0.150 -5.056 1.064 -0.547 -0.162 RESID 93 (G): 5.118 ----- 2.176 0.130 ----- 0.819 RESID 94 (Y): -1.096 -0.149 1.235 0.887 0.158 0.543 RESID 95 (R): 1.713 0.233 1.233 -0.037 0.175 1.096 RESID 96 (L): 1.472 -0.387 -4.501 2.534 -0.722 -0.053 RESID 97 (I): 5.759 0.281 -2.808 -1.212 0.118 1.801 RESID 98 (G): 10.284 ----- 3.438 -0.438 ----- 0.637 RESID 99 (S): 2.273 0.260 0.042 -0.932 0.951 0.296 RESID 100 (S): -2.602 0.161 0.549 -1.598 0.473 -0.141 RESID 101 (S): 1.520 0.145 3.476 0.389 2.391 0.172 RESID 102 (A): -9.607 0.169 -3.140 0.265 3.934 -0.112 RESID 103 (T): -1.861 0.401 2.392 -0.776 -0.194 -0.025 RESID 104 (C): -0.834 -0.221 0.691 -2.462 12.888 -0.418 RESID 105 (I): 2.162 -0.054 0.767 0.764 0.656 0.161 RESID 106 (I): -3.788 0.067 -3.702 1.603 2.735 -0.383 RESID 107 (S): -2.439 -0.147 -0.979 -2.032 -0.282 -1.077 RESID 108 (G): 8.863 ----- -0.288 1.790 ----- 1.357 RESID 109 (D): 5.286 0.157 -3.207 -2.085 -0.243 0.683 RESID 110 (T): 4.935 0.184 3.669 -1.391 0.843 0.849 RESID 111 (V): -4.564 0.396 0.721 -1.062 1.092 -0.174 RESID 112 (I): -1.359 -0.173 0.508 0.269 1.434 0.514 RESID 113 (W): 0.236 -0.177 -6.660 0.019 -1.099 -0.961 RESID 114 (D): 4.132 -0.303 -2.378 0.841 -0.954 0.993 RESID 115 (Q): -2.925 0.624 -3.145 -3.118 3.587 -0.424 RESID 116 (E): -7.452 0.083 -3.237 -2.725 -0.561 0.026 RESID 117 (T): 8.895 -0.711 5.267 0.541 0.081 0.430 RESID 118 (P): ----- 0.108 -0.510 -0.499 0.936 ----- RESID 119 (I): -6.357 -0.047 -0.188 -1.119 -0.395 -0.119 RESID 120 (C): -4.389 0.656 0.241 -4.791 14.629 -0.227 RESID 121 (D): -0.914 0.803 -1.839 -2.904 2.935 0.428 DATA CS_STAT_INFO N RMS: 4.233 ppm Count: 110 Average Difference: -0.080 +/- 4.251 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 128 Average Difference: -0.087 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 2.711 ppm Count: 115 Average Difference: 0.779 +/- 2.608 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 118 Average Difference: 0.498 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 4.073 ppm Count: 109 Average Difference: -1.402 +/- 3.842 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 110 Average Difference: -0.219 +/- 0.670 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.010 -0.043 RESID 2 (C): HA 4.527 4.527 4.395 0.132 RESID 2 (C): C 174.023 174.023 175.305 -1.282 RESID 2 (C): CA 58.972 58.972 59.651 -0.680 RESID 2 (C): CB 45.059 45.059 27.320 17.739 RESID 2 (C): H 9.327 9.327 8.249 1.078 RESID 3 (N): N 119.722 119.722 114.100 5.622 RESID 3 (N): HA 5.249 5.249 4.600 0.649 RESID 3 (N): C 175.027 175.027 174.567 0.460 RESID 3 (N): CA 52.513 52.513 53.445 -0.932 RESID 3 (N): CB 39.643 39.643 37.458 2.185 RESID 3 (N): H 8.686 8.686 8.406 0.280 RESID 4 (A): N 122.403 122.403 118.233 4.170 RESID 4 (A): HA 4.429 4.429 4.660 -0.231 RESID 4 (A): C 173.517 173.517 176.203 -2.686 RESID 4 (A): CA 51.813 51.813 52.387 -0.574 RESID 4 (A): CB 16.987 16.987 18.708 -1.721 RESID 4 (A): H 8.401 8.401 8.369 0.032 RESID 5 (P): HA 3.908 3.908 4.393 -0.485 RESID 5 (P): C 172.806 172.806 176.924 -4.118 RESID 5 (P): CA 62.451 62.451 63.959 -1.508 RESID 5 (P): CB 31.552 31.552 32.216 -0.664 RESID 6 (E): N 121.296 121.296 114.711 6.585 RESID 6 (E): HA 4.191 4.191 4.445 -0.254 RESID 6 (E): C 172.835 172.835 173.968 -1.133 RESID 6 (E): CA 56.175 56.175 55.863 0.312 RESID 6 (E): CB 29.964 29.964 29.690 0.274 RESID 6 (E): H 8.443 8.443 8.078 0.365 RESID 7 (W): N 124.746 124.746 122.397 2.349 RESID 7 (W): HA 3.932 3.932 4.961 -1.029 RESID 7 (W): C 174.236 174.236 174.605 -0.369 RESID 7 (W): CA 59.912 59.912 56.560 3.352 RESID 7 (W): CB 29.033 29.033 30.200 -1.167 RESID 7 (W): H 8.674 8.674 8.393 0.281 RESID 8 (L): N 125.782 125.782 130.723 -4.941 RESID 8 (L): HA 4.556 4.556 4.212 0.344 RESID 8 (L): CA 49.965 49.965 49.935 0.030 RESID 8 (L): CB 42.893 42.893 43.475 -0.582 RESID 8 (L): H 7.922 7.922 8.004 -0.082 RESID 9 (P): HA 3.598 3.598 3.203 0.395 RESID 9 (P): C 172.961 172.961 177.212 -4.251 RESID 9 (P): CA 63.540 63.540 64.255 -0.715 RESID 9 (P): CB 31.437 31.437 31.334 0.103 RESID 10 (F): N 106.863 106.863 115.491 -8.628 RESID 10 (F): HA 3.609 3.609 4.106 -0.497 RESID 10 (F): C 175.535 175.535 175.202 0.333 RESID 10 (F): CA 53.857 53.857 57.043 -3.186 RESID 10 (F): CB 40.775 40.775 37.901 2.874 RESID 10 (F): H 5.588 5.588 7.106 -1.518 RESID 11 (A): N 121.214 121.214 118.790 2.424 RESID 11 (A): HA 5.143 5.143 5.461 -0.318 RESID 11 (A): C 175.918 175.918 175.893 0.025 RESID 11 (A): CA 51.868 51.868 50.496 1.372 RESID 11 (A): CB 24.730 24.730 21.581 3.150 RESID 11 (A): H 6.349 6.349 7.156 -0.807 RESID 12 (R): N 117.160 117.160 122.538 -5.378 RESID 12 (R): HA 4.697 4.697 4.807 -0.110 RESID 12 (R): C 178.499 178.499 173.557 4.942 RESID 12 (R): CB 30.865 30.865 30.250 0.615 RESID 12 (R): H 9.219 9.219 7.845 1.374 RESID 13 (P): HA 3.669 3.669 4.632 -0.963 RESID 13 (P): C 171.555 171.555 177.264 -5.709 RESID 13 (P): CA 61.381 61.381 62.407 -1.026 RESID 13 (P): CB 31.548 31.548 32.242 -0.695 RESID 14 (T): N 112.823 112.823 113.311 -0.488 RESID 14 (T): HA 3.905 3.905 4.231 -0.326 RESID 14 (T): C 174.364 174.364 175.090 -0.726 RESID 14 (T): CA 63.180 63.180 63.322 -0.142 RESID 14 (T): CB 68.154 68.154 68.918 -0.764 RESID 14 (T): H 8.062 8.062 8.242 -0.180 RESID 15 (Q): N 119.736 119.736 119.134 0.602 RESID 15 (Q): HA 4.501 4.501 4.499 0.002 RESID 15 (Q): C 174.815 174.815 177.095 -2.280 RESID 15 (Q): CA 54.367 54.367 57.386 -3.019 RESID 15 (Q): CB 31.116 31.116 29.166 1.950 RESID 15 (Q): H 7.758 7.758 7.860 -0.102 RESID 16 (L): N 124.583 124.583 120.847 3.736 RESID 16 (L): HA 4.361 4.361 4.467 -0.106 RESID 16 (L): C 172.167 172.167 178.674 -6.507 RESID 16 (L): CA 55.297 55.297 57.392 -2.095 RESID 16 (L): CB 42.034 42.034 41.821 0.213 RESID 16 (L): H 8.458 8.458 8.056 0.402 RESID 17 (T): N 116.730 116.730 113.543 3.187 RESID 17 (T): HA 4.633 4.633 3.703 0.930 RESID 17 (T): C 175.703 175.703 175.951 -0.248 RESID 17 (T): CA 60.358 60.358 65.394 -5.036 RESID 17 (T): CB 70.110 70.110 68.457 1.653 RESID 17 (T): H 8.325 8.325 8.218 0.107 RESID 18 (D): N 122.839 122.839 119.073 3.766 RESID 18 (D): HA 4.742 4.742 4.867 -0.125 RESID 18 (D): C 173.642 173.642 175.260 -1.618 RESID 18 (D): CA 53.213 53.213 54.354 -1.141 RESID 18 (D): CB 39.922 39.922 42.210 -2.288 RESID 18 (D): H 8.487 8.487 7.658 0.829 RESID 19 (E): N 120.523 120.523 117.835 2.688 RESID 19 (E): HA 4.073 4.073 4.537 -0.464 RESID 19 (E): C 174.249 174.249 176.663 -2.414 RESID 19 (E): CA 56.150 56.150 55.497 0.653 RESID 19 (E): CB 29.343 29.343 29.693 -0.350 RESID 19 (E): H 7.931 7.931 7.674 0.257 RESID 20 (F): N 118.500 118.500 121.857 -3.357 RESID 20 (F): HA 4.746 4.746 4.387 0.359 RESID 20 (F): C 174.885 174.885 176.394 -1.509 RESID 20 (F): CA 57.514 57.514 62.129 -4.615 RESID 20 (F): CB 40.483 40.483 39.576 0.907 RESID 20 (F): H 8.279 8.279 8.769 -0.490 RESID 21 (E): N 117.080 117.080 117.941 -0.861 RESID 21 (E): HA 5.010 5.010 4.712 0.298 RESID 21 (E): C 174.900 174.900 175.360 -0.460 RESID 21 (E): CA 54.273 54.273 56.089 -1.816 RESID 21 (E): CB 31.373 31.373 31.502 -0.129 RESID 21 (E): H 7.022 7.022 8.053 -1.031 RESID 22 (F): N 119.655 119.655 120.515 -0.860 RESID 22 (F): HA 4.969 4.969 4.875 0.094 RESID 22 (F): C 176.708 176.708 173.292 3.416 RESID 22 (F): CA 54.776 54.776 55.438 -0.662 RESID 22 (F): CB 41.746 41.746 42.592 -0.846 RESID 22 (F): H 8.974 8.974 8.255 0.719 RESID 23 (P): HA 4.588 4.588 4.697 -0.109 RESID 23 (P): C 171.163 171.163 176.176 -5.013 RESID 23 (P): CA 62.417 62.417 62.206 0.211 RESID 23 (P): CB 32.655 32.655 32.751 -0.096 RESID 24 (I): N 123.238 123.238 119.598 3.640 RESID 24 (I): HA 3.410 3.410 3.741 -0.331 RESID 24 (I): C 172.283 172.283 177.571 -5.288 RESID 24 (I): CA 64.046 64.046 62.846 1.200 RESID 24 (I): CB 37.449 37.449 37.670 -0.221 RESID 24 (I): H 8.199 8.199 8.474 -0.275 RESID 25 (G): N 115.962 115.962 114.359 1.603 RESID 25 (G): C 174.927 174.927 174.086 0.841 RESID 25 (G): CA 44.423 44.423 44.809 -0.386 RESID 25 (G): H 9.061 9.061 8.700 0.361 RESID 26 (T): N 117.152 117.152 117.625 -0.473 RESID 26 (T): HA 4.081 4.081 4.591 -0.510 RESID 26 (T): C 176.723 176.723 173.370 3.353 RESID 26 (T): CA 65.711 65.711 61.643 4.068 RESID 26 (T): CB 70.084 70.084 70.443 -0.359 RESID 26 (T): H 7.704 7.704 7.273 0.431 RESID 27 (Y): N 125.094 125.094 125.430 -0.336 RESID 27 (Y): HA 5.792 5.792 4.673 1.119 RESID 27 (Y): C 173.835 173.835 175.006 -1.171 RESID 27 (Y): CA 55.863 55.863 57.691 -1.828 RESID 27 (Y): CB 40.876 40.876 39.603 1.273 RESID 27 (Y): H 8.542 8.542 8.746 -0.204 RESID 28 (L): N 120.714 120.714 123.827 -3.113 RESID 28 (L): HA 4.784 4.784 4.635 0.149 RESID 28 (L): C 172.808 172.808 176.513 -3.705 RESID 28 (L): CA 53.183 53.183 53.401 -0.218 RESID 28 (L): CB 45.938 45.938 43.899 2.039 RESID 28 (L): H 9.000 9.000 8.384 0.616 RESID 29 (N): N 121.617 121.617 121.135 0.482 RESID 29 (N): HA 4.900 4.900 4.830 0.070 RESID 29 (N): C 174.783 174.783 173.851 0.932 RESID 29 (N): CA 54.232 54.232 52.520 1.712 RESID 29 (N): CB 39.191 39.191 38.697 0.494 RESID 29 (N): H 8.544 8.544 8.862 -0.318 RESID 30 (Y): N 126.738 126.738 124.137 2.601 RESID 30 (Y): HA 4.686 4.686 4.589 0.097 RESID 30 (Y): C 174.911 174.911 175.311 -0.400 RESID 30 (Y): CA 56.901 56.901 57.097 -0.196 RESID 30 (Y): CB 44.842 44.842 40.853 3.989 RESID 30 (Y): H 9.324 9.324 7.904 1.420 RESID 31 (E): N 114.116 114.116 122.540 -8.424 RESID 31 (E): HA 4.710 4.710 4.580 0.130 RESID 31 (E): C 173.694 173.694 174.756 -1.062 RESID 31 (E): CA 53.119 53.119 55.489 -2.370 RESID 31 (E): CB 32.626 32.626 31.991 0.634 RESID 31 (E): H 8.553 8.553 8.484 0.069 RESID 32 (C): N 121.086 121.086 122.976 -1.890 RESID 32 (C): HA 5.051 5.051 5.104 -0.053 RESID 32 (C): C 173.553 173.553 175.636 -2.083 RESID 32 (C): CA 54.480 54.480 58.373 -3.893 RESID 32 (C): CB 37.487 37.487 28.459 9.027 RESID 32 (C): H 9.784 9.784 8.857 0.927 RESID 33 (R): N 123.418 123.418 122.978 0.440 RESID 33 (R): C 176.822 176.822 174.555 2.267 RESID 33 (R): CA 56.311 56.311 55.070 1.241 RESID 33 (R): CB 29.343 29.343 29.643 -0.300 RESID 33 (R): H 7.898 7.898 8.300 -0.402 RESID 34 (P): HA 4.380 4.380 4.254 0.126 RESID 34 (P): CA 64.055 64.055 63.990 0.065 RESID 34 (P): CB 31.335 31.335 31.650 -0.315 RESID 35 (G): N 111.039 111.039 108.363 2.676 RESID 35 (G): C 177.546 177.546 174.070 3.476 RESID 35 (G): CA 43.899 43.899 44.540 -0.641 RESID 35 (G): H 8.378 8.378 8.466 -0.088 RESID 36 (Y): N 116.682 116.682 119.257 -2.575 RESID 36 (Y): HA 5.021 5.021 4.676 0.345 RESID 36 (Y): C 174.005 174.005 176.409 -2.404 RESID 36 (Y): CA 56.495 56.495 57.521 -1.026 RESID 36 (Y): CB 40.981 40.981 38.424 2.557 RESID 36 (Y): H 8.175 8.175 7.257 0.918 RESID 37 (S): N 115.855 115.855 118.366 -2.511 RESID 37 (S): HA 4.819 4.819 4.215 0.604 RESID 37 (S): C 175.442 175.442 175.761 -0.319 RESID 37 (S): CA 56.534 56.534 60.285 -3.752 RESID 37 (S): CB 65.642 65.642 63.455 2.187 RESID 37 (S): H 9.711 9.711 8.410 1.301 RESID 38 (G): N 113.435 113.435 108.809 4.626 RESID 38 (G): C 175.876 175.876 173.233 2.643 RESID 38 (G): CA 45.268 45.268 44.628 0.640 RESID 38 (G): H 8.288 8.288 7.842 0.446 RESID 39 (R): N 124.199 124.199 119.241 4.958 RESID 39 (R): HA 4.739 4.739 4.597 0.142 RESID 39 (R): C 175.413 175.413 173.858 1.555 RESID 39 (R): CA 54.740 54.740 52.113 2.627 RESID 39 (R): CB 29.634 29.634 31.600 -1.966 RESID 39 (R): H 8.350 8.350 8.333 0.017 RESID 40 (P): HA 4.658 4.658 4.322 0.336 RESID 40 (P): C 173.702 173.702 175.229 -1.527 RESID 40 (P): CA 64.470 64.470 62.982 1.488 RESID 40 (P): CB 32.188 32.188 32.094 0.094 RESID 41 (F): N 118.388 118.388 120.407 -2.019 RESID 41 (F): HA 5.163 5.163 4.708 0.455 RESID 41 (F): C 176.886 176.886 175.020 1.866 RESID 41 (F): CA 55.566 55.566 55.410 0.157 RESID 41 (F): CB 41.264 41.264 42.081 -0.817 RESID 41 (F): H 8.017 8.017 7.764 0.253 RESID 42 (S): N 114.056 114.056 115.707 -1.651 RESID 42 (S): HA 5.771 5.771 4.648 1.123 RESID 42 (S): C 174.978 174.978 175.042 -0.064 RESID 42 (S): CA 56.668 56.668 57.892 -1.224 RESID 42 (S): CB 66.152 66.152 64.286 1.866 RESID 42 (S): H 8.540 8.540 8.551 -0.011 RESID 43 (I): N 115.669 115.669 117.916 -2.247 RESID 43 (I): HA 5.065 5.065 4.201 0.864 RESID 43 (I): C 174.535 174.535 176.112 -1.577 RESID 43 (I): CA 60.044 60.044 60.393 -0.349 RESID 43 (I): CB 40.355 40.355 37.888 2.467 RESID 43 (I): H 8.637 8.637 8.299 0.338 RESID 44 (I): N 120.215 120.215 118.799 1.416 RESID 44 (I): HA 5.286 5.286 3.934 1.352 RESID 44 (I): C 174.033 174.033 176.797 -2.764 RESID 44 (I): CA 59.656 59.656 62.479 -2.823 RESID 44 (I): CB 42.330 42.330 36.398 5.932 RESID 44 (I): H 8.687 8.687 7.626 1.061 RESID 45 (C): N 126.257 126.257 126.441 -0.184 RESID 45 (C): HA 3.752 3.752 4.168 -0.416 RESID 45 (C): C 174.946 174.946 176.274 -1.328 RESID 45 (C): CA 55.066 55.066 59.658 -4.592 RESID 45 (C): CB 38.611 38.611 23.800 14.810 RESID 45 (C): H 7.993 7.993 8.784 -0.791 RESID 46 (L): N 132.514 132.514 123.801 8.713 RESID 46 (L): HA 4.416 4.416 4.221 0.195 RESID 46 (L): C 172.195 172.195 177.301 -5.106 RESID 46 (L): CA 54.344 54.344 56.614 -2.270 RESID 46 (L): CB 44.204 44.204 42.464 1.740 RESID 46 (L): H 8.826 8.826 8.221 0.605 RESID 47 (K): N 115.254 115.254 120.498 -5.244 RESID 47 (K): HA 3.988 3.988 4.213 -0.225 RESID 47 (K): C 173.781 173.781 176.148 -2.367 RESID 47 (K): CA 57.983 57.983 56.256 1.727 RESID 47 (K): CB 31.208 31.208 32.229 -1.021 RESID 47 (K): H 7.949 7.949 7.815 0.134 RESID 48 (N): N 115.283 115.283 122.745 -7.462 RESID 48 (N): HA 4.536 4.536 4.387 0.149 RESID 48 (N): CA 53.540 53.540 54.236 -0.696 RESID 48 (N): CB 36.372 36.372 36.756 -0.384 RESID 48 (N): H 8.432 8.432 9.169 -0.737 RESID 49 (S): N 110.595 110.595 104.999 5.596 RESID 49 (S): HA 3.969 3.969 4.011 -0.042 RESID 49 (S): CA 59.790 59.790 59.993 -0.203 RESID 49 (S): CB 60.870 60.870 62.123 -1.253 RESID 49 (S): H 8.457 8.457 7.926 0.531 RESID 50 (V): N 117.680 117.680 118.778 -1.098 RESID 50 (V): HA 4.333 4.333 3.984 0.349 RESID 50 (V): C 175.347 175.347 176.391 -1.044 RESID 50 (V): CA 59.884 59.884 64.127 -4.244 RESID 50 (V): CB 34.837 34.837 32.708 2.129 RESID 50 (V): H 6.840 6.840 7.832 -0.992 RESID 51 (W): N 123.510 123.510 115.679 7.831 RESID 51 (W): HA 5.322 5.322 4.996 0.326 RESID 51 (W): C 170.736 170.736 177.373 -6.637 RESID 51 (W): CA 55.937 55.937 56.849 -0.911 RESID 51 (W): CB 30.791 30.791 32.686 -1.895 RESID 51 (W): H 8.310 8.310 7.531 0.779 RESID 52 (T): N 115.962 115.962 113.117 2.845 RESID 52 (T): HA 4.656 4.656 4.128 0.528 RESID 52 (T): C 175.780 175.780 175.869 -0.089 RESID 52 (T): CA 61.376 61.376 64.123 -2.747 RESID 52 (T): CB 70.723 70.723 69.193 1.530 RESID 52 (T): H 9.026 9.026 9.396 -0.370 RESID 53 (G): N 108.521 108.521 110.786 -2.265 RESID 53 (G): C 174.881 174.881 173.622 1.259 RESID 53 (G): CA 45.344 45.344 44.328 1.016 RESID 53 (G): H 8.292 8.292 8.079 0.213 RESID 54 (A): N 121.857 121.857 126.217 -4.360 RESID 54 (A): HA 4.153 4.153 4.503 -0.350 RESID 54 (A): C 172.786 172.786 176.523 -3.737 RESID 54 (A): CA 51.697 51.697 51.164 0.533 RESID 54 (A): CB 19.714 19.714 17.774 1.940 RESID 54 (A): H 8.443 8.443 8.189 0.254 RESID 55 (K): N 118.318 118.318 121.595 -3.277 RESID 55 (K): HA 3.744 3.744 4.494 -0.750 RESID 55 (K): C 172.519 172.519 176.122 -3.603 RESID 55 (K): CA 57.944 57.944 55.121 2.823 RESID 55 (K): CB 32.632 32.632 34.462 -1.830 RESID 55 (K): H 7.612 7.612 7.431 0.181 RESID 56 (D): N 119.214 119.214 116.865 2.349 RESID 56 (D): HA 4.117 4.117 4.455 -0.338 RESID 56 (D): C 173.700 173.700 176.463 -2.763 RESID 56 (D): CA 55.384 55.384 55.541 -0.157 RESID 56 (D): CB 39.170 39.170 39.931 -0.761 RESID 56 (D): H 8.555 8.555 8.878 -0.323 RESID 57 (R): N 116.006 116.006 118.103 -2.097 RESID 57 (R): HA 3.880 3.880 4.128 -0.248 RESID 57 (R): C 171.638 171.638 175.626 -3.988 RESID 57 (R): CA 55.927 55.927 57.684 -1.757 RESID 57 (R): CB 32.157 32.157 29.884 2.273 RESID 57 (R): H 7.352 7.352 8.634 -1.282 RESID 58 (C): N 115.000 115.000 116.443 -1.443 RESID 58 (C): HA 5.574 5.574 4.519 1.055 RESID 58 (C): C 175.576 175.576 173.680 1.896 RESID 58 (C): CA 52.852 52.852 56.719 -3.867 RESID 58 (C): CB 43.576 43.576 28.319 15.257 RESID 58 (C): H 7.587 7.587 7.666 -0.079 RESID 59 (R): N 123.440 123.440 121.390 2.050 RESID 59 (R): HA 4.760 4.760 4.443 0.317 RESID 59 (R): C 173.566 173.566 175.014 -1.448 RESID 59 (R): CA 54.239 54.239 54.587 -0.347 RESID 59 (R): CB 32.802 32.802 33.561 -0.759 RESID 59 (R): H 8.984 8.984 8.560 0.424 RESID 60 (R): N 125.644 125.644 124.588 1.056 RESID 60 (R): HA 3.651 3.651 4.077 -0.426 RESID 60 (R): C 172.119 172.119 175.329 -3.210 RESID 60 (R): CA 58.298 58.298 56.355 1.943 RESID 60 (R): CB 31.268 31.268 31.067 0.201 RESID 60 (R): H 9.163 9.163 8.585 0.578 RESID 61 (K): N 124.217 124.217 124.380 -0.163 RESID 61 (K): HA 4.117 4.117 4.353 -0.236 RESID 61 (K): C 173.791 173.791 175.700 -1.909 RESID 61 (K): CA 57.198 57.198 55.080 2.118 RESID 61 (K): CB 35.214 35.214 34.146 1.068 RESID 61 (K): H 8.601 8.601 8.183 0.418 RESID 62 (S): N 114.120 114.120 115.680 -1.560 RESID 62 (S): HA 4.765 4.765 4.366 0.399 RESID 62 (S): C 175.019 175.019 174.156 0.863 RESID 62 (S): CA 58.227 58.227 58.772 -0.545 RESID 62 (S): CB 65.387 65.387 63.897 1.490 RESID 62 (S): H 8.494 8.494 8.372 0.122 RESID 63 (C): N 122.858 122.858 122.631 0.227 RESID 63 (C): HA 4.068 4.068 4.554 -0.486 RESID 63 (C): C 176.076 176.076 174.381 1.695 RESID 63 (C): CA 61.267 61.267 58.894 2.373 RESID 63 (C): CB 40.768 40.768 28.051 12.717 RESID 63 (C): H 8.359 8.359 8.744 -0.385 RESID 64 (R): N 118.145 118.145 124.693 -6.548 RESID 64 (R): HA 4.166 4.166 4.726 -0.560 RESID 64 (R): C 173.077 173.077 174.214 -1.137 RESID 64 (R): CA 55.980 55.980 54.386 1.594 RESID 64 (R): CB 30.459 30.459 32.234 -1.775 RESID 64 (R): H 8.496 8.496 8.615 -0.119 RESID 65 (N): N 122.302 122.302 120.997 1.305 RESID 65 (N): HA 4.734 4.734 5.044 -0.310 RESID 65 (N): C 175.117 175.117 174.165 0.952 RESID 65 (N): CA 52.112 52.112 50.689 1.423 RESID 65 (N): CB 38.367 38.367 39.171 -0.804 RESID 65 (N): H 8.691 8.691 8.922 -0.231 RESID 67 (P): HA 4.483 4.483 4.248 0.235 RESID 67 (P): C 172.228 172.228 176.510 -4.282 RESID 67 (P): CA 61.666 61.666 63.604 -1.938 RESID 67 (P): CB 32.487 32.487 31.822 0.665 RESID 68 (D): N 118.184 118.184 117.154 1.030 RESID 68 (D): HA 4.642 4.642 4.362 0.280 RESID 68 (D): C 173.951 173.951 173.912 0.039 RESID 68 (D): CA 53.179 53.179 54.236 -1.058 RESID 68 (D): CB 40.499 40.499 39.647 0.852 RESID 68 (D): H 8.201 8.201 7.948 0.253 RESID 69 (P): HA 4.236 4.236 4.514 -0.278 RESID 69 (P): C 172.350 172.350 177.407 -5.057 RESID 69 (P): CA 61.911 61.911 62.564 -0.653 RESID 69 (P): CB 31.235 31.235 32.462 -1.228 RESID 70 (V): N 125.745 125.745 122.224 3.521 RESID 70 (V): HA 3.659 3.659 3.703 -0.044 RESID 70 (V): C 171.231 171.231 177.735 -6.504 RESID 70 (V): CA 64.664 64.664 64.630 0.034 RESID 70 (V): CB 30.851 30.851 31.518 -0.667 RESID 70 (V): H 8.251 8.251 8.594 -0.343 RESID 71 (N): N 119.702 119.702 118.946 0.756 RESID 71 (N): HA 4.001 4.001 4.526 -0.525 RESID 71 (N): C 176.167 176.167 175.910 0.257 RESID 71 (N): CA 55.520 55.520 54.809 0.711 RESID 71 (N): CB 36.242 36.242 38.826 -2.584 RESID 71 (N): H 8.994 8.994 8.075 0.919 RESID 72 (G): N 104.254 104.254 104.608 -0.354 RESID 72 (G): C 177.732 177.732 173.198 4.534 RESID 72 (G): CA 47.098 47.098 44.679 2.419 RESID 72 (G): H 7.637 7.637 8.273 -0.636 RESID 73 (M): N 116.529 116.529 120.541 -4.012 RESID 73 (M): HA 4.887 4.887 4.680 0.207 RESID 73 (M): C 175.128 175.128 173.897 1.231 RESID 73 (M): CA 54.890 54.890 54.873 0.017 RESID 73 (M): CB 36.837 36.837 34.328 2.510 RESID 73 (M): H 8.819 8.819 7.850 0.969 RESID 74 (V): N 122.511 122.511 125.648 -3.137 RESID 74 (V): HA 4.603 4.603 4.972 -0.369 RESID 74 (V): C 176.573 176.573 174.231 2.342 RESID 74 (V): CA 59.009 59.009 59.155 -0.146 RESID 74 (V): CB 34.502 34.502 33.965 0.537 RESID 74 (V): H 8.796 8.796 8.250 0.546 RESID 75 (H): N 125.200 125.200 126.207 -1.007 RESID 75 (H): HA 4.714 4.714 4.860 -0.146 RESID 75 (H): C 175.500 175.500 173.788 1.712 RESID 75 (H): CA 53.685 53.685 54.523 -0.838 RESID 75 (H): CB 29.008 29.008 33.639 -4.631 RESID 75 (H): H 8.977 8.977 8.397 0.580 RESID 76 (V): N 127.456 127.456 123.379 4.077 RESID 76 (V): HA 4.172 4.172 4.096 0.076 RESID 76 (V): C 173.257 173.257 175.552 -2.295 RESID 76 (V): CA 62.198 62.198 62.156 0.042 RESID 76 (V): CB 31.340 31.340 33.541 -2.201 RESID 76 (V): H 8.926 8.926 8.736 0.190 RESID 77 (I): N 126.756 126.756 128.702 -1.946 RESID 77 (I): HA 4.151 4.151 4.101 0.050 RESID 77 (I): C 172.744 172.744 176.979 -4.235 RESID 77 (I): CA 62.934 62.934 63.895 -0.961 RESID 77 (I): CB 39.172 39.172 38.730 0.442 RESID 77 (I): H 7.978 7.978 9.025 -1.047 RESID 78 (K): N 123.427 123.427 119.071 4.356 RESID 78 (K): HA 4.577 4.577 4.359 0.218 RESID 78 (K): C 172.800 172.800 176.799 -3.999 RESID 78 (K): CA 55.383 55.383 55.731 -0.348 RESID 78 (K): CB 32.852 32.852 32.769 0.083 RESID 78 (K): H 9.415 9.415 7.829 1.586 RESID 79 (G): N 108.777 108.777 108.773 0.004 RESID 79 (G): C 176.221 176.221 174.042 2.179 RESID 79 (G): CA 44.882 44.882 44.331 0.551 RESID 79 (G): H 7.857 7.857 7.824 0.033 RESID 80 (I): N 109.131 109.131 124.728 -15.597 RESID 80 (I): HA 4.958 4.958 4.136 0.822 RESID 80 (I): C 174.883 174.883 175.443 -0.560 RESID 80 (I): CA 60.657 60.657 61.625 -0.968 RESID 80 (I): CB 38.711 38.711 35.835 2.876 RESID 80 (I): H 8.076 8.076 8.506 -0.430 RESID 81 (Q): N 116.732 116.732 124.387 -7.655 RESID 81 (Q): HA 4.666 4.666 4.496 0.170 RESID 81 (Q): C 172.989 172.989 173.813 -0.824 RESID 81 (Q): CA 55.501 55.501 54.307 1.194 RESID 81 (Q): CB 30.674 30.674 32.637 -1.963 RESID 81 (Q): H 7.682 7.682 8.498 -0.816 RESID 82 (F): N 119.773 119.773 122.814 -3.041 RESID 82 (F): HA 3.880 3.880 4.246 -0.366 RESID 82 (F): C 173.680 173.680 176.498 -2.818 RESID 82 (F): CA 58.685 58.685 59.316 -0.631 RESID 82 (F): CB 40.119 40.119 39.439 0.680 RESID 82 (F): H 8.615 8.615 8.823 -0.208 RESID 83 (G): N 119.507 119.507 114.730 4.777 RESID 83 (G): C 174.662 174.662 173.865 0.797 RESID 83 (G): CA 44.491 44.491 44.592 -0.100 RESID 83 (G): H 9.086 9.086 8.291 0.795 RESID 84 (S): N 118.128 118.128 115.336 2.792 RESID 84 (S): HA 4.415 4.415 4.421 -0.006 RESID 84 (S): C 177.247 177.247 173.374 3.873 RESID 84 (S): CA 60.111 60.111 58.121 1.990 RESID 84 (S): CB 64.281 64.281 65.210 -0.929 RESID 84 (S): H 8.573 8.573 7.662 0.911 RESID 85 (Q): N 119.913 119.913 120.995 -1.082 RESID 85 (Q): HA 5.819 5.819 5.928 -0.109 RESID 85 (Q): C 172.795 172.795 174.216 -1.421 RESID 85 (Q): CA 54.165 54.165 55.198 -1.033 RESID 85 (Q): CB 32.744 32.744 32.916 -0.172 RESID 85 (Q): H 8.211 8.211 8.649 -0.438 RESID 86 (I): N 119.724 119.724 121.092 -1.368 RESID 86 (I): HA 4.757 4.757 5.063 -0.306 RESID 86 (I): C 174.969 174.969 173.264 1.705 RESID 86 (I): CA 59.827 59.827 58.051 1.776 RESID 86 (I): CB 40.794 40.794 41.918 -1.124 RESID 86 (I): H 9.215 9.215 8.779 0.436 RESID 87 (K): N 117.135 117.135 120.653 -3.518 RESID 87 (K): HA 5.235 5.235 5.001 0.234 RESID 87 (K): C 174.599 174.599 176.021 -1.422 RESID 87 (K): CA 53.713 53.713 54.476 -0.763 RESID 87 (K): CB 36.827 36.827 34.471 2.356 RESID 87 (K): H 7.600 7.600 8.886 -1.286 RESID 88 (Y): N 119.004 119.004 122.814 -3.810 RESID 88 (Y): HA 5.422 5.422 4.718 0.704 RESID 88 (Y): C 174.407 174.407 174.811 -0.404 RESID 88 (Y): CA 56.935 56.935 56.970 -0.035 RESID 88 (Y): CB 43.959 43.959 38.381 5.578 RESID 88 (Y): H 8.601 8.601 8.968 -0.367 RESID 89 (S): N 113.228 113.228 115.978 -2.750 RESID 89 (S): HA 4.668 4.668 4.656 0.012 RESID 89 (S): C 177.136 177.136 174.825 2.311 RESID 89 (S): CA 57.291 57.291 58.903 -1.612 RESID 89 (S): CB 66.534 66.534 62.560 3.974 RESID 89 (S): H 9.007 9.007 7.990 1.017 RESID 90 (C): N 116.009 116.009 124.806 -8.797 RESID 90 (C): HA 5.421 5.421 4.218 1.203 RESID 90 (C): C 173.812 173.812 174.291 -0.479 RESID 90 (C): CA 53.084 53.084 59.158 -6.074 RESID 90 (C): CB 41.404 41.404 27.001 14.403 RESID 90 (C): H 8.806 8.806 8.833 -0.027 RESID 91 (T): N 120.813 120.813 111.013 9.800 RESID 91 (T): HA 3.994 3.994 4.335 -0.341 RESID 91 (T): C 176.445 176.445 175.222 1.223 RESID 91 (T): CA 63.440 63.440 60.962 2.478 RESID 91 (T): CB 69.608 69.608 70.838 -1.230 RESID 91 (T): H 8.737 8.737 6.972 1.765 RESID 92 (K): N 124.963 124.963 126.096 -1.133 RESID 92 (K): HA 4.104 4.104 4.235 -0.131 RESID 92 (K): C 172.310 172.310 177.567 -5.257 RESID 92 (K): CA 58.887 58.887 58.320 0.567 RESID 92 (K): CB 32.139 32.139 32.344 -0.205 RESID 92 (K): H 8.325 8.325 8.751 -0.426 RESID 93 (G): N 113.608 113.608 106.013 7.595 RESID 93 (G): C 175.127 175.127 173.472 1.655 RESID 93 (G): CA 44.711 44.711 44.847 -0.136 RESID 93 (G): H 8.827 8.827 8.303 0.524 RESID 94 (Y): N 119.900 119.900 120.237 -0.337 RESID 94 (Y): HA 4.642 4.642 4.774 -0.132 RESID 94 (Y): C 174.548 174.548 173.789 0.759 RESID 94 (Y): CA 57.158 57.158 55.466 1.692 RESID 94 (Y): CB 40.194 40.194 40.652 -0.458 RESID 94 (Y): H 8.281 8.281 7.588 0.693 RESID 95 (R): N 122.431 122.431 119.325 3.106 RESID 95 (R): HA 4.528 4.528 4.040 0.488 RESID 95 (R): C 175.179 175.179 173.966 1.213 RESID 95 (R): CA 54.553 54.553 54.220 0.333 RESID 95 (R): CB 32.201 32.201 32.653 -0.452 RESID 95 (R): H 9.608 9.608 8.133 1.475 RESID 96 (L): N 125.652 125.652 123.937 1.715 RESID 96 (L): HA 4.662 4.662 4.727 -0.065 RESID 96 (L): C 172.420 172.420 176.379 -3.959 RESID 96 (L): CA 56.503 56.503 53.983 2.520 RESID 96 (L): CB 42.806 42.806 43.416 -0.610 RESID 96 (L): H 8.231 8.231 8.256 -0.025 RESID 97 (I): N 131.597 131.597 123.919 7.678 RESID 97 (I): HA 4.240 4.240 3.915 0.325 RESID 97 (I): C 174.158 174.158 177.007 -2.849 RESID 97 (I): CA 61.169 61.169 61.870 -0.701 RESID 97 (I): CB 37.803 37.803 37.694 0.109 RESID 97 (I): H 9.661 9.661 8.459 1.202 RESID 98 (G): N 116.731 116.731 106.898 9.833 RESID 98 (G): C 176.923 176.923 173.928 2.995 RESID 98 (G): CA 43.064 43.064 44.330 -1.266 RESID 98 (G): H 8.465 8.465 7.748 0.717 RESID 99 (S): N 116.632 116.632 116.691 -0.059 RESID 99 (S): HA 4.509 4.509 4.609 -0.100 RESID 99 (S): C 175.013 175.013 174.867 0.146 RESID 99 (S): CA 58.328 58.328 57.408 0.920 RESID 99 (S): CB 63.996 63.996 63.274 0.722 RESID 99 (S): H 8.759 8.759 8.503 0.256 RESID 100 (S): N 116.696 116.696 122.753 -6.057 RESID 100 (S): HA 4.447 4.447 4.335 0.112 RESID 100 (S): C 175.403 175.403 174.452 0.951 RESID 100 (S): CA 59.209 59.209 61.169 -1.960 RESID 100 (S): CB 64.035 64.035 63.707 0.328 RESID 100 (S): H 8.617 8.617 8.524 0.093 RESID 101 (S): N 115.247 115.247 115.541 -0.294 RESID 101 (S): HA 5.346 5.346 5.606 -0.260 RESID 101 (S): C 176.888 176.888 173.912 2.976 RESID 101 (S): CA 57.021 57.021 55.983 1.038 RESID 101 (S): CB 66.391 66.391 64.518 1.873 RESID 101 (S): H 7.952 7.952 7.717 0.235 RESID 102 (A): N 121.438 121.438 128.523 -7.085 RESID 102 (A): HA 5.087 5.087 4.772 0.315 RESID 102 (A): C 173.807 173.807 177.085 -3.278 RESID 102 (A): CA 51.823 51.823 51.734 0.089 RESID 102 (A): CB 24.071 24.071 20.578 3.493 RESID 102 (A): H 8.286 8.286 8.255 0.031 RESID 103 (T): N 118.007 118.007 118.006 0.001 RESID 103 (T): HA 5.560 5.560 5.357 0.203 RESID 103 (T): C 176.159 176.159 173.804 2.355 RESID 103 (T): CA 61.342 61.342 61.571 -0.229 RESID 103 (T): CB 71.171 71.171 70.755 0.416 RESID 103 (T): H 9.636 9.636 9.601 0.035 RESID 104 (C): N 127.602 127.602 129.303 -1.701 RESID 104 (C): HA 4.366 4.366 5.111 -0.745 RESID 104 (C): C 174.892 174.892 173.662 1.230 RESID 104 (C): CA 55.479 55.479 56.762 -1.283 RESID 104 (C): CB 39.185 39.185 26.322 12.863 RESID 104 (C): H 8.338 8.338 8.357 -0.019 RESID 105 (I): N 126.775 126.775 124.624 2.151 RESID 105 (I): HA 4.909 4.909 5.196 -0.287 RESID 105 (I): C 174.390 174.390 173.632 0.758 RESID 105 (I): CA 60.221 60.221 59.202 1.019 RESID 105 (I): CB 42.522 42.522 41.876 0.646 RESID 105 (I): H 9.375 9.375 9.037 0.338 RESID 106 (I): N 118.256 118.256 121.283 -3.027 RESID 106 (I): HA 4.070 4.070 4.234 -0.164 RESID 106 (I): C 172.560 172.560 176.722 -4.162 RESID 106 (I): CA 61.889 61.889 60.131 1.758 RESID 106 (I): CB 39.685 39.685 35.555 4.130 RESID 106 (I): H 8.041 8.041 8.265 -0.224 RESID 107 (S): N 120.167 120.167 123.139 -2.972 RESID 107 (S): HA 4.376 4.376 4.251 0.125 RESID 107 (S): C 174.594 174.594 175.318 -0.724 RESID 107 (S): CA 57.111 57.111 59.883 -2.772 RESID 107 (S): CB 63.835 63.835 64.047 -0.212 RESID 107 (S): H 8.013 8.013 9.009 -0.996 RESID 108 (G): N 119.089 119.089 108.682 10.407 RESID 108 (G): C 174.665 174.665 174.802 -0.137 RESID 108 (G): CA 47.488 47.488 45.389 2.099 RESID 108 (G): H 9.116 9.116 7.652 1.464 RESID 109 (D): N 127.143 127.143 121.033 6.110 RESID 109 (D): HA 4.761 4.761 4.906 -0.145 RESID 109 (D): C 173.724 173.724 175.677 -1.953 RESID 109 (D): CA 53.723 53.723 53.359 0.364 RESID 109 (D): CB 41.232 41.232 43.376 -2.144 RESID 109 (D): H 8.845 8.845 8.032 0.813 RESID 110 (T): N 115.044 115.044 113.742 1.302 RESID 110 (T): HA 4.663 4.663 4.549 0.114 RESID 110 (T): C 175.636 175.636 172.302 3.334 RESID 110 (T): CA 58.612 58.612 61.414 -2.802 RESID 110 (T): CB 71.146 71.146 71.042 0.104 RESID 110 (T): H 8.134 8.134 7.518 0.616 RESID 111 (V): N 115.728 115.728 119.474 -3.746 RESID 111 (V): HA 5.315 5.315 4.963 0.352 RESID 111 (V): C 174.752 174.752 174.533 0.219 RESID 111 (V): CA 58.641 58.641 60.247 -1.606 RESID 111 (V): CB 33.824 33.824 33.483 0.341 RESID 111 (V): H 8.310 8.310 8.413 -0.103 RESID 112 (I): N 117.116 117.116 118.515 -1.399 RESID 112 (I): HA 4.506 4.506 4.772 -0.267 RESID 112 (I): C 174.637 174.637 174.459 0.178 RESID 112 (I): CA 59.495 59.495 59.091 0.404 RESID 112 (I): CB 43.191 43.191 42.293 0.898 RESID 112 (I): H 8.945 8.945 8.458 0.487 RESID 113 (W): N 121.755 121.755 122.202 -0.447 RESID 113 (W): HA 5.107 5.107 4.876 0.231 RESID 113 (W): C 170.413 170.413 176.711 -6.298 RESID 113 (W): CA 56.377 56.377 57.030 -0.653 RESID 113 (W): CB 30.296 30.296 30.971 -0.675 RESID 113 (W): H 7.567 7.567 8.609 -1.042 RESID 114 (D): N 123.286 123.286 120.609 2.677 RESID 114 (D): HA 4.207 4.207 4.571 -0.364 RESID 114 (D): C 174.083 174.083 176.637 -2.554 RESID 114 (D): CA 55.401 55.401 54.012 1.389 RESID 114 (D): CB 40.149 40.149 41.032 -0.883 RESID 114 (D): H 9.451 9.451 8.443 1.008 RESID 115 (Q): N 116.139 116.139 119.987 -3.848 RESID 115 (Q): HA 4.745 4.745 4.209 0.536 RESID 115 (Q): C 173.639 173.639 176.773 -3.134 RESID 115 (Q): CA 53.183 53.183 56.261 -3.078 RESID 115 (Q): CB 32.323 32.323 29.487 2.836 RESID 115 (Q): H 7.305 7.305 7.786 -0.481 RESID 116 (E): N 120.881 120.881 123.288 -2.407 RESID 116 (E): HA 4.330 4.330 4.190 0.140 RESID 116 (E): C 173.578 173.578 176.584 -3.006 RESID 116 (E): CA 55.157 55.157 57.994 -2.837 RESID 116 (E): CB 30.215 30.215 30.015 0.201 RESID 116 (E): H 8.615 8.615 8.581 0.034 RESID 117 (T): N 119.889 119.889 111.073 8.816 RESID 117 (T): HA 3.609 3.609 4.321 -0.712 RESID 117 (T): C 176.699 176.699 171.598 5.101 RESID 117 (T): CA 61.757 61.757 59.376 2.381 RESID 117 (T): CB 69.799 69.799 69.416 0.383 RESID 117 (T): H 8.075 8.075 7.496 0.579 RESID 118 (P): HA 4.532 4.532 4.322 0.210 RESID 118 (P): C 175.300 175.300 175.800 -0.500 RESID 118 (P): CA 62.360 62.360 62.479 -0.119 RESID 118 (P): CB 32.888 32.888 31.949 0.939 RESID 119 (I): N 114.729 114.729 121.155 -6.426 RESID 119 (I): HA 4.287 4.287 4.294 -0.007 RESID 119 (I): C 174.748 174.748 174.891 -0.143 RESID 119 (I): CA 59.242 59.242 60.385 -1.143 RESID 119 (I): CB 41.184 41.184 41.998 -0.814 RESID 119 (I): H 7.874 7.874 7.923 -0.049 RESID 120 (C): N 123.444 123.444 126.781 -3.337 RESID 120 (C): HA 5.550 5.550 5.023 0.527 RESID 120 (C): C 175.583 175.583 174.841 0.742 RESID 120 (C): CA 53.694 53.694 58.095 -4.401 RESID 120 (C): CB 41.450 41.450 26.152 15.297 RESID 120 (C): H 8.583 8.583 9.012 -0.429 RESID 121 (D): N 124.459 124.459 125.765 -1.306 RESID 121 (D): HA 5.307 5.307 4.479 0.828 RESID 121 (D): C 174.495 174.495 176.455 -1.960 RESID 121 (D): CA 52.217 52.217 55.602 -3.385 RESID 121 (D): CB 44.403 44.403 41.917 2.486 RESID 121 (D): H 9.309 9.309 8.737 0.572 N HA C CA CB H RESID 3 (N): 5.622 0.649 0.460 -0.932 2.185 0.280 RESID 4 (A): 4.170 -0.231 -2.686 -0.574 -1.721 0.032 RESID 5 (P): ----- -0.485 -4.118 -1.508 -0.664 ----- RESID 6 (E): 6.585 -0.254 -1.133 0.312 0.274 0.365 RESID 7 (W): 2.349 -1.029 -0.369 3.352 -1.167 0.281 RESID 8 (L): -4.941 0.344 ----- 0.030 -0.582 -0.082 RESID 9 (P): ----- 0.395 -4.251 -0.715 0.103 ----- RESID 10 (F): -8.628 -0.497 0.333 -3.186 2.874 -1.518 RESID 11 (A): 2.424 -0.318 0.025 1.372 3.150 -0.807 RESID 12 (R): -5.378 -0.110 4.942 ----- 0.615 1.374 RESID 13 (P): ----- -0.963 -5.709 -1.026 -0.695 ----- RESID 14 (T): -0.488 -0.326 -0.726 -0.142 -0.764 -0.180 RESID 15 (Q): 0.602 0.002 -2.280 -3.019 1.950 -0.102 RESID 16 (L): 3.736 -0.106 -6.507 -2.095 0.213 0.402 RESID 17 (T): 3.187 0.930 -0.248 -5.036 1.653 0.107 RESID 18 (D): 3.766 -0.125 -1.618 -1.141 -2.288 0.829 RESID 19 (E): 2.688 -0.464 -2.414 0.653 -0.350 0.257 RESID 20 (F): -3.357 0.359 -1.509 -4.615 0.907 -0.490 RESID 21 (E): -0.861 0.298 -0.460 -1.816 -0.129 -1.031 RESID 22 (F): -0.860 0.094 3.416 -0.662 -0.846 0.719 RESID 23 (P): ----- -0.109 -5.013 0.211 -0.096 ----- RESID 24 (I): 3.640 -0.331 -5.288 1.200 -0.221 -0.275 RESID 25 (G): 1.603 ----- 0.841 -0.386 ----- 0.361 RESID 26 (T): -0.473 -0.510 3.353 4.068 -0.359 0.431 RESID 27 (Y): -0.336 1.119 -1.171 -1.828 1.273 -0.204 RESID 28 (L): -3.113 0.149 -3.705 -0.218 2.039 0.616 RESID 29 (N): 0.482 0.070 0.932 1.712 0.494 -0.318 RESID 30 (Y): 2.601 0.097 -0.400 -0.196 3.989 1.420 RESID 31 (E): -8.424 0.130 -1.062 -2.370 0.634 0.069 RESID 32 (C): -1.890 -0.053 -2.083 -3.893 9.027 0.927 RESID 33 (R): 0.440 ----- 2.267 1.241 -0.300 -0.402 RESID 34 (P): ----- 0.126 ----- 0.065 -0.315 ----- RESID 35 (G): 2.676 ----- 3.476 -0.641 ----- -0.088 RESID 36 (Y): -2.575 0.345 -2.404 -1.026 2.557 0.918 RESID 37 (S): -2.511 0.604 -0.319 -3.752 2.187 1.301 RESID 38 (G): 4.626 ----- 2.643 0.640 ----- 0.446 RESID 39 (R): 4.958 0.142 1.555 2.627 -1.966 0.017 RESID 40 (P): ----- 0.336 -1.527 1.488 0.094 ----- RESID 41 (F): -2.019 0.455 1.866 0.157 -0.817 0.253 RESID 42 (S): -1.651 1.123 -0.064 -1.224 1.866 -0.011 RESID 43 (I): -2.247 0.864 -1.577 -0.349 2.467 0.338 RESID 44 (I): 1.416 1.352 -2.764 -2.823 5.932 1.061 RESID 45 (C): -0.184 -0.416 -1.328 -4.592 14.810 -0.791 RESID 46 (L): 8.713 0.195 -5.106 -2.270 1.740 0.605 RESID 47 (K): -5.244 -0.225 -2.367 1.727 -1.021 0.134 RESID 48 (N): -7.462 0.149 ----- -0.696 -0.384 -0.737 RESID 49 (S): 5.596 -0.042 ----- -0.203 -1.253 0.531 RESID 50 (V): -1.098 0.349 -1.044 -4.244 2.129 -0.992 RESID 51 (W): 7.831 0.326 -6.637 -0.911 -1.895 0.779 RESID 52 (T): 2.845 0.528 -0.089 -2.747 1.530 -0.370 RESID 53 (G): -2.265 ----- 1.259 1.016 ----- 0.213 RESID 54 (A): -4.360 -0.350 -3.737 0.533 1.940 0.254 RESID 55 (K): -3.277 -0.750 -3.603 2.823 -1.830 0.181 RESID 56 (D): 2.349 -0.338 -2.763 -0.157 -0.761 -0.323 RESID 57 (R): -2.097 -0.248 -3.988 -1.757 2.273 -1.282 RESID 58 (C): -1.443 1.055 1.896 -3.867 15.257 -0.079 RESID 59 (R): 2.050 0.317 -1.448 -0.347 -0.759 0.424 RESID 60 (R): 1.056 -0.426 -3.210 1.943 0.201 0.578 RESID 61 (K): -0.163 -0.236 -1.909 2.118 1.068 0.418 RESID 62 (S): -1.560 0.399 0.863 -0.545 1.490 0.122 RESID 63 (C): 0.227 -0.486 1.695 2.373 12.717 -0.385 RESID 64 (R): -6.548 -0.560 -1.137 1.594 -1.775 -0.119 RESID 65 (N): 1.305 -0.310 0.952 1.423 -0.804 -0.231 RESID 67 (P): ----- 0.235 -4.282 -1.938 0.665 ----- RESID 68 (D): 1.030 0.280 0.039 -1.058 0.852 0.253 RESID 69 (P): ----- -0.278 -5.057 -0.653 -1.228 ----- RESID 70 (V): 3.521 -0.044 -6.504 0.034 -0.667 -0.343 RESID 71 (N): 0.756 -0.525 0.257 0.711 -2.584 0.919 RESID 72 (G): -0.354 ----- 4.534 2.419 ----- -0.636 RESID 73 (M): -4.012 0.207 1.231 0.017 2.510 0.969 RESID 74 (V): -3.137 -0.369 2.342 -0.146 0.537 0.546 RESID 75 (H): -1.007 -0.146 1.712 -0.838 -4.631 0.580 RESID 76 (V): 4.077 0.076 -2.295 0.042 -2.201 0.190 RESID 77 (I): -1.946 0.050 -4.235 -0.961 0.442 -1.047 RESID 78 (K): 4.356 0.218 -3.999 -0.348 0.083 1.586 RESID 79 (G): 0.004 ----- 2.179 0.551 ----- 0.033 RESID 80 (I): -15.597 0.822 -0.560 -0.968 2.876 -0.430 RESID 81 (Q): -7.655 0.170 -0.824 1.194 -1.963 -0.816 RESID 82 (F): -3.041 -0.366 -2.818 -0.631 0.680 -0.208 RESID 83 (G): 4.777 ----- 0.797 -0.100 ----- 0.795 RESID 84 (S): 2.792 -0.006 3.873 1.990 -0.929 0.911 RESID 85 (Q): -1.082 -0.109 -1.421 -1.033 -0.172 -0.438 RESID 86 (I): -1.368 -0.306 1.705 1.776 -1.124 0.436 RESID 87 (K): -3.518 0.234 -1.422 -0.763 2.356 -1.286 RESID 88 (Y): -3.810 0.704 -0.404 -0.035 5.578 -0.367 RESID 89 (S): -2.750 0.012 2.311 -1.612 3.974 1.017 RESID 90 (C): -8.797 1.203 -0.479 -6.074 14.403 -0.027 RESID 91 (T): 9.800 -0.341 1.223 2.478 -1.230 1.765 RESID 92 (K): -1.133 -0.131 -5.257 0.567 -0.205 -0.426 RESID 93 (G): 7.595 ----- 1.655 -0.136 ----- 0.524 RESID 94 (Y): -0.337 -0.132 0.759 1.692 -0.458 0.693 RESID 95 (R): 3.106 0.488 1.213 0.333 -0.452 1.475 RESID 96 (L): 1.715 -0.065 -3.959 2.520 -0.610 -0.025 RESID 97 (I): 7.678 0.325 -2.849 -0.701 0.109 1.202 RESID 98 (G): 9.833 ----- 2.995 -1.266 ----- 0.717 RESID 99 (S): -0.059 -0.100 0.146 0.920 0.722 0.256 RESID 100 (S): -6.057 0.112 0.951 -1.960 0.328 0.093 RESID 101 (S): -0.294 -0.260 2.976 1.038 1.873 0.235 RESID 102 (A): -7.085 0.315 -3.278 0.089 3.493 0.031 RESID 103 (T): 0.001 0.203 2.355 -0.229 0.416 0.035 RESID 104 (C): -1.701 -0.745 1.230 -1.283 12.863 -0.019 RESID 105 (I): 2.151 -0.287 0.758 1.019 0.646 0.338 RESID 106 (I): -3.027 -0.164 -4.162 1.758 4.130 -0.224 RESID 107 (S): -2.972 0.125 -0.724 -2.772 -0.212 -0.996 RESID 108 (G): 10.407 ----- -0.137 2.099 ----- 1.464 RESID 109 (D): 6.110 -0.145 -1.953 0.364 -2.144 0.813 RESID 110 (T): 1.302 0.114 3.334 -2.802 0.104 0.616 RESID 111 (V): -3.746 0.352 0.219 -1.606 0.341 -0.103 RESID 112 (I): -1.399 -0.267 0.178 0.404 0.898 0.487 RESID 113 (W): -0.447 0.231 -6.298 -0.653 -0.675 -1.042 RESID 114 (D): 2.677 -0.364 -2.554 1.389 -0.883 1.008 RESID 115 (Q): -3.848 0.536 -3.134 -3.078 2.836 -0.481 RESID 116 (E): -2.407 0.140 -3.006 -2.837 0.201 0.034 RESID 117 (T): 8.816 -0.712 5.101 2.381 0.383 0.579 RESID 118 (P): ----- 0.210 -0.500 -0.119 0.939 ----- RESID 119 (I): -6.426 -0.007 -0.143 -1.143 -0.814 -0.049 RESID 120 (C): -3.337 0.527 0.742 -4.401 15.297 -0.429 RESID 121 (D): -1.306 0.828 -1.960 -3.385 2.486 0.572 DATA CS_STAT_INFO N RMS: 4.405 ppm Count: 110 Average Difference: 0.065 +/- 4.425 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 128 Average Difference: -0.074 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 2.776 ppm Count: 115 Average Difference: 0.832 +/- 2.660 ppm DATA CS_STAT_INFO CA RMS: 1.960 ppm Count: 118 Average Difference: 0.434 +/- 1.919 ppm DATA CS_STAT_INFO CB RMS: 4.229 ppm Count: 109 Average Difference: -1.426 +/- 4.000 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 110 Average Difference: -0.173 +/- 0.667 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.257 -0.290 RESID 2 (C): HA 4.527 4.527 4.823 -0.296 RESID 2 (C): C 174.023 174.023 175.398 -1.375 RESID 2 (C): CA 58.972 58.972 59.420 -0.448 RESID 2 (C): CB 45.059 45.059 27.727 17.332 RESID 2 (C): H 9.327 9.327 8.172 1.155 RESID 3 (N): N 119.722 119.722 115.131 4.591 RESID 3 (N): HA 5.249 5.249 4.528 0.721 RESID 3 (N): C 175.027 175.027 174.349 0.678 RESID 3 (N): CA 52.513 52.513 53.698 -1.185 RESID 3 (N): CB 39.643 39.643 36.476 3.167 RESID 3 (N): H 8.686 8.686 8.347 0.339 RESID 4 (A): N 122.403 122.403 119.321 3.082 RESID 4 (A): HA 4.429 4.429 4.703 -0.274 RESID 4 (A): C 173.517 173.517 176.356 -2.839 RESID 4 (A): CA 51.813 51.813 52.518 -0.705 RESID 4 (A): CB 16.987 16.987 18.599 -1.612 RESID 4 (A): H 8.401 8.401 7.958 0.443 RESID 5 (P): HA 3.908 3.908 4.194 -0.286 RESID 5 (P): C 172.806 172.806 176.855 -4.049 RESID 5 (P): CA 62.451 62.451 64.016 -1.565 RESID 5 (P): CB 31.552 31.552 32.016 -0.464 RESID 6 (E): N 121.296 121.296 112.610 8.686 RESID 6 (E): HA 4.191 4.191 4.391 -0.200 RESID 6 (E): C 172.835 172.835 173.932 -1.097 RESID 6 (E): CA 56.175 56.175 55.955 0.220 RESID 6 (E): CB 29.964 29.964 29.554 0.410 RESID 6 (E): H 8.443 8.443 8.028 0.415 RESID 7 (W): N 124.746 124.746 122.395 2.351 RESID 7 (W): HA 3.932 3.932 4.971 -1.039 RESID 7 (W): C 174.236 174.236 174.653 -0.417 RESID 7 (W): CA 59.912 59.912 56.471 3.441 RESID 7 (W): CB 29.033 29.033 30.113 -1.080 RESID 7 (W): H 8.674 8.674 8.376 0.298 RESID 8 (L): N 125.782 125.782 130.655 -4.873 RESID 8 (L): HA 4.556 4.556 4.292 0.264 RESID 8 (L): CA 49.965 49.965 49.786 0.179 RESID 8 (L): CB 42.893 42.893 43.176 -0.283 RESID 8 (L): H 7.922 7.922 8.013 -0.091 RESID 9 (P): HA 3.598 3.598 3.303 0.295 RESID 9 (P): C 172.961 172.961 176.834 -3.873 RESID 9 (P): CA 63.540 63.540 64.007 -0.467 RESID 9 (P): CB 31.437 31.437 31.392 0.045 RESID 10 (F): N 106.863 106.863 112.661 -5.798 RESID 10 (F): HA 3.609 3.609 4.576 -0.967 RESID 10 (F): C 175.535 175.535 173.474 2.061 RESID 10 (F): CA 53.857 53.857 55.239 -1.382 RESID 10 (F): CB 40.775 40.775 37.094 3.681 RESID 10 (F): H 5.588 5.588 6.769 -1.181 RESID 11 (A): N 121.214 121.214 121.462 -0.248 RESID 11 (A): HA 5.143 5.143 5.414 -0.271 RESID 11 (A): C 175.918 175.918 175.881 0.037 RESID 11 (A): CA 51.868 51.868 51.009 0.859 RESID 11 (A): CB 24.730 24.730 22.399 2.331 RESID 11 (A): H 6.349 6.349 7.002 -0.653 RESID 12 (R): N 117.160 117.160 119.705 -2.545 RESID 12 (R): HA 4.697 4.697 4.750 -0.053 RESID 12 (R): C 178.499 178.499 173.453 5.046 RESID 12 (R): CB 30.865 30.865 29.732 1.133 RESID 12 (R): H 9.219 9.219 7.911 1.308 RESID 13 (P): HA 3.669 3.669 5.083 -1.414 RESID 13 (P): C 171.555 171.555 177.517 -5.962 RESID 13 (P): CA 61.381 61.381 62.175 -0.794 RESID 13 (P): CB 31.548 31.548 32.452 -0.904 RESID 14 (T): N 112.823 112.823 109.938 2.885 RESID 14 (T): HA 3.905 3.905 4.347 -0.442 RESID 14 (T): C 174.364 174.364 175.295 -0.931 RESID 14 (T): CA 63.180 63.180 63.444 -0.264 RESID 14 (T): CB 68.154 68.154 69.251 -1.097 RESID 14 (T): H 8.062 8.062 8.353 -0.291 RESID 15 (Q): N 119.736 119.736 117.853 1.883 RESID 15 (Q): HA 4.501 4.501 4.356 0.145 RESID 15 (Q): C 174.815 174.815 176.214 -1.399 RESID 15 (Q): CA 54.367 54.367 57.257 -2.890 RESID 15 (Q): CB 31.116 31.116 29.194 1.922 RESID 15 (Q): H 7.758 7.758 7.960 -0.202 RESID 16 (L): N 124.583 124.583 120.680 3.903 RESID 16 (L): HA 4.361 4.361 4.240 0.121 RESID 16 (L): C 172.167 172.167 177.215 -5.048 RESID 16 (L): CA 55.297 55.297 57.128 -1.831 RESID 16 (L): CB 42.034 42.034 41.724 0.310 RESID 16 (L): H 8.458 8.458 7.935 0.523 RESID 17 (T): N 116.730 116.730 109.808 6.922 RESID 17 (T): HA 4.633 4.633 3.603 1.030 RESID 17 (T): C 175.703 175.703 175.994 -0.291 RESID 17 (T): CA 60.358 60.358 64.825 -4.466 RESID 17 (T): CB 70.110 70.110 68.748 1.362 RESID 17 (T): H 8.325 8.325 7.852 0.473 RESID 18 (D): N 122.839 122.839 119.356 3.483 RESID 18 (D): HA 4.742 4.742 4.701 0.041 RESID 18 (D): C 173.642 173.642 175.934 -2.292 RESID 18 (D): CA 53.213 53.213 55.028 -1.815 RESID 18 (D): CB 39.922 39.922 42.572 -2.650 RESID 18 (D): H 8.487 8.487 7.564 0.923 RESID 19 (E): N 120.523 120.523 118.309 2.214 RESID 19 (E): HA 4.073 4.073 4.492 -0.419 RESID 19 (E): C 174.249 174.249 176.439 -2.190 RESID 19 (E): CA 56.150 56.150 54.847 1.303 RESID 19 (E): CB 29.343 29.343 29.242 0.101 RESID 19 (E): H 7.931 7.931 7.611 0.320 RESID 20 (F): N 118.500 118.500 121.806 -3.306 RESID 20 (F): HA 4.746 4.746 4.276 0.470 RESID 20 (F): C 174.885 174.885 176.281 -1.396 RESID 20 (F): CA 57.514 57.514 62.114 -4.600 RESID 20 (F): CB 40.483 40.483 39.467 1.016 RESID 20 (F): H 8.279 8.279 8.529 -0.250 RESID 21 (E): N 117.080 117.080 117.032 0.048 RESID 21 (E): HA 5.010 5.010 4.549 0.461 RESID 21 (E): C 174.900 174.900 175.130 -0.230 RESID 21 (E): CA 54.273 54.273 55.624 -1.351 RESID 21 (E): CB 31.373 31.373 31.297 0.076 RESID 21 (E): H 7.022 7.022 7.936 -0.914 RESID 22 (F): N 119.655 119.655 122.436 -2.781 RESID 22 (F): HA 4.969 4.969 4.903 0.066 RESID 22 (F): C 176.708 176.708 173.300 3.408 RESID 22 (F): CA 54.776 54.776 55.157 -0.381 RESID 22 (F): CB 41.746 41.746 42.181 -0.436 RESID 22 (F): H 8.974 8.974 8.337 0.637 RESID 23 (P): HA 4.588 4.588 4.501 0.087 RESID 23 (P): C 171.163 171.163 176.134 -4.971 RESID 23 (P): CA 62.417 62.417 62.643 -0.226 RESID 23 (P): CB 32.655 32.655 32.444 0.211 RESID 24 (I): N 123.238 123.238 119.583 3.655 RESID 24 (I): HA 3.410 3.410 3.856 -0.446 RESID 24 (I): C 172.283 172.283 177.315 -5.032 RESID 24 (I): CA 64.046 64.046 62.979 1.067 RESID 24 (I): CB 37.449 37.449 37.615 -0.166 RESID 24 (I): H 8.199 8.199 8.352 -0.153 RESID 25 (G): N 115.962 115.962 114.303 1.659 RESID 25 (G): C 174.927 174.927 174.153 0.774 RESID 25 (G): CA 44.423 44.423 44.829 -0.406 RESID 25 (G): H 9.061 9.061 8.583 0.478 RESID 26 (T): N 117.152 117.152 117.275 -0.123 RESID 26 (T): HA 4.081 4.081 4.698 -0.617 RESID 26 (T): C 176.723 176.723 173.253 3.470 RESID 26 (T): CA 65.711 65.711 61.627 4.083 RESID 26 (T): CB 70.084 70.084 70.564 -0.480 RESID 26 (T): H 7.704 7.704 7.418 0.286 RESID 27 (Y): N 125.094 125.094 125.637 -0.543 RESID 27 (Y): HA 5.792 5.792 5.262 0.530 RESID 27 (Y): C 173.835 173.835 175.811 -1.976 RESID 27 (Y): CA 55.863 55.863 57.631 -1.768 RESID 27 (Y): CB 40.876 40.876 39.910 0.966 RESID 27 (Y): H 8.542 8.542 8.679 -0.137 RESID 28 (L): N 120.714 120.714 123.615 -2.901 RESID 28 (L): HA 4.784 4.784 4.597 0.187 RESID 28 (L): C 172.808 172.808 175.679 -2.871 RESID 28 (L): CA 53.183 53.183 53.425 -0.242 RESID 28 (L): CB 45.938 45.938 45.221 0.717 RESID 28 (L): H 9.000 9.000 8.570 0.430 RESID 29 (N): N 121.617 121.617 119.895 1.722 RESID 29 (N): HA 4.900 4.900 4.806 0.094 RESID 29 (N): C 174.783 174.783 173.976 0.807 RESID 29 (N): CA 54.232 54.232 52.057 2.175 RESID 29 (N): CB 39.191 39.191 38.138 1.053 RESID 29 (N): H 8.544 8.544 8.671 -0.127 RESID 30 (Y): N 126.738 126.738 122.874 3.864 RESID 30 (Y): HA 4.686 4.686 4.638 0.048 RESID 30 (Y): C 174.911 174.911 174.817 0.094 RESID 30 (Y): CA 56.901 56.901 57.476 -0.575 RESID 30 (Y): CB 44.842 44.842 40.474 4.369 RESID 30 (Y): H 9.324 9.324 7.896 1.428 RESID 31 (E): N 114.116 114.116 122.200 -8.084 RESID 31 (E): HA 4.710 4.710 4.616 0.094 RESID 31 (E): C 173.694 173.694 174.512 -0.818 RESID 31 (E): CA 53.119 53.119 54.299 -1.180 RESID 31 (E): CB 32.626 32.626 33.325 -0.699 RESID 31 (E): H 8.553 8.553 8.427 0.126 RESID 32 (C): N 121.086 121.086 121.473 -0.387 RESID 32 (C): HA 5.051 5.051 5.381 -0.330 RESID 32 (C): C 173.553 173.553 176.030 -2.477 RESID 32 (C): CA 54.480 54.480 57.822 -3.342 RESID 32 (C): CB 37.487 37.487 28.184 9.303 RESID 32 (C): H 9.784 9.784 8.829 0.955 RESID 33 (R): N 123.418 123.418 123.797 -0.379 RESID 33 (R): C 176.822 176.822 174.584 2.238 RESID 33 (R): CA 56.311 56.311 53.868 2.443 RESID 33 (R): CB 29.343 29.343 29.030 0.313 RESID 33 (R): H 7.898 7.898 8.253 -0.355 RESID 34 (P): HA 4.380 4.380 4.449 -0.069 RESID 34 (P): CA 64.055 64.055 63.375 0.680 RESID 34 (P): CB 31.335 31.335 31.783 -0.448 RESID 35 (G): N 111.039 111.039 108.573 2.466 RESID 35 (G): C 177.546 177.546 173.307 4.239 RESID 35 (G): CA 43.899 43.899 45.105 -1.206 RESID 35 (G): H 8.378 8.378 8.612 -0.234 RESID 36 (Y): N 116.682 116.682 118.103 -1.421 RESID 36 (Y): HA 5.021 5.021 5.410 -0.389 RESID 36 (Y): C 174.005 174.005 175.726 -1.721 RESID 36 (Y): CA 56.495 56.495 55.614 0.881 RESID 36 (Y): CB 40.981 40.981 39.677 1.304 RESID 36 (Y): H 8.175 8.175 7.416 0.759 RESID 37 (S): N 115.855 115.855 119.492 -3.637 RESID 37 (S): HA 4.819 4.819 4.245 0.574 RESID 37 (S): C 175.442 175.442 175.824 -0.382 RESID 37 (S): CA 56.534 56.534 60.633 -4.099 RESID 37 (S): CB 65.642 65.642 63.317 2.325 RESID 37 (S): H 9.711 9.711 8.290 1.421 RESID 38 (G): N 113.435 113.435 109.136 4.299 RESID 38 (G): C 175.876 175.876 173.795 2.081 RESID 38 (G): CA 45.268 45.268 44.658 0.610 RESID 38 (G): H 8.288 8.288 7.911 0.377 RESID 39 (R): N 124.199 124.199 121.103 3.096 RESID 39 (R): HA 4.739 4.739 4.578 0.161 RESID 39 (R): C 175.413 175.413 174.401 1.012 RESID 39 (R): CA 54.740 54.740 52.241 2.499 RESID 39 (R): CB 29.634 29.634 30.587 -0.953 RESID 39 (R): H 8.350 8.350 8.317 0.033 RESID 40 (P): HA 4.658 4.658 4.390 0.268 RESID 40 (P): C 173.702 173.702 175.073 -1.371 RESID 40 (P): CA 64.470 64.470 62.757 1.713 RESID 40 (P): CB 32.188 32.188 32.178 0.010 RESID 41 (F): N 118.388 118.388 119.481 -1.093 RESID 41 (F): HA 5.163 5.163 4.778 0.385 RESID 41 (F): C 176.886 176.886 175.025 1.861 RESID 41 (F): CA 55.566 55.566 55.955 -0.389 RESID 41 (F): CB 41.264 41.264 42.163 -0.900 RESID 41 (F): H 8.017 8.017 7.905 0.112 RESID 42 (S): N 114.056 114.056 115.950 -1.894 RESID 42 (S): HA 5.771 5.771 5.013 0.758 RESID 42 (S): C 174.978 174.978 174.145 0.833 RESID 42 (S): CA 56.668 56.668 58.421 -1.753 RESID 42 (S): CB 66.152 66.152 64.178 1.974 RESID 42 (S): H 8.540 8.540 8.399 0.141 RESID 43 (I): N 115.669 115.669 116.472 -0.803 RESID 43 (I): HA 5.065 5.065 4.573 0.492 RESID 43 (I): C 174.535 174.535 174.477 0.058 RESID 43 (I): CA 60.044 60.044 60.033 0.011 RESID 43 (I): CB 40.355 40.355 40.364 -0.009 RESID 43 (I): H 8.637 8.637 7.661 0.976 RESID 44 (I): N 120.215 120.215 121.439 -1.224 RESID 44 (I): HA 5.286 5.286 5.106 0.180 RESID 44 (I): C 174.033 174.033 177.159 -3.126 RESID 44 (I): CA 59.656 59.656 59.267 0.389 RESID 44 (I): CB 42.330 42.330 41.515 0.815 RESID 44 (I): H 8.687 8.687 8.223 0.464 RESID 45 (C): N 126.257 126.257 126.135 0.122 RESID 45 (C): HA 3.752 3.752 4.253 -0.501 RESID 45 (C): C 174.946 174.946 176.402 -1.456 RESID 45 (C): CA 55.066 55.066 58.631 -3.565 RESID 45 (C): CB 38.611 38.611 23.672 14.939 RESID 45 (C): H 7.993 7.993 8.938 -0.945 RESID 46 (L): N 132.514 132.514 122.188 10.326 RESID 46 (L): HA 4.416 4.416 3.987 0.429 RESID 46 (L): C 172.195 172.195 177.122 -4.927 RESID 46 (L): CA 54.344 54.344 57.226 -2.882 RESID 46 (L): CB 44.204 44.204 41.946 2.258 RESID 46 (L): H 8.826 8.826 8.401 0.425 RESID 47 (K): N 115.254 115.254 118.911 -3.657 RESID 47 (K): HA 3.988 3.988 4.332 -0.344 RESID 47 (K): C 173.781 173.781 176.070 -2.289 RESID 47 (K): CA 57.983 57.983 55.745 2.238 RESID 47 (K): CB 31.208 31.208 33.069 -1.861 RESID 47 (K): H 7.949 7.949 7.402 0.547 RESID 48 (N): N 115.283 115.283 125.224 -9.941 RESID 48 (N): HA 4.536 4.536 4.366 0.170 RESID 48 (N): CA 53.540 53.540 53.702 -0.162 RESID 48 (N): CB 36.372 36.372 37.186 -0.814 RESID 48 (N): H 8.432 8.432 9.360 -0.928 RESID 49 (S): N 110.595 110.595 107.278 3.317 RESID 49 (S): HA 3.969 3.969 4.069 -0.100 RESID 49 (S): CA 59.790 59.790 59.404 0.386 RESID 49 (S): CB 60.870 60.870 62.266 -1.396 RESID 49 (S): H 8.457 8.457 8.494 -0.037 RESID 50 (V): N 117.680 117.680 118.499 -0.819 RESID 50 (V): HA 4.333 4.333 4.081 0.252 RESID 50 (V): C 175.347 175.347 176.172 -0.825 RESID 50 (V): CA 59.884 59.884 64.286 -4.402 RESID 50 (V): CB 34.837 34.837 33.197 1.640 RESID 50 (V): H 6.840 6.840 7.895 -1.055 RESID 51 (W): N 123.510 123.510 115.473 8.037 RESID 51 (W): HA 5.322 5.322 5.101 0.221 RESID 51 (W): C 170.736 170.736 177.643 -6.907 RESID 51 (W): CA 55.937 55.937 56.719 -0.782 RESID 51 (W): CB 30.791 30.791 32.803 -2.012 RESID 51 (W): H 8.310 8.310 7.511 0.799 RESID 52 (T): N 115.962 115.962 114.433 1.529 RESID 52 (T): HA 4.656 4.656 4.140 0.516 RESID 52 (T): C 175.780 175.780 175.415 0.365 RESID 52 (T): CA 61.376 61.376 64.472 -3.096 RESID 52 (T): CB 70.723 70.723 69.045 1.678 RESID 52 (T): H 9.026 9.026 8.912 0.114 RESID 53 (G): N 108.521 108.521 107.856 0.665 RESID 53 (G): C 174.881 174.881 173.791 1.090 RESID 53 (G): CA 45.344 45.344 44.776 0.568 RESID 53 (G): H 8.292 8.292 8.049 0.243 RESID 54 (A): N 121.857 121.857 123.201 -1.344 RESID 54 (A): HA 4.153 4.153 3.798 0.355 RESID 54 (A): C 172.786 172.786 176.194 -3.408 RESID 54 (A): CA 51.697 51.697 52.854 -1.157 RESID 54 (A): CB 19.714 19.714 17.449 2.265 RESID 54 (A): H 8.443 8.443 7.785 0.658 RESID 55 (K): N 118.318 118.318 119.773 -1.455 RESID 55 (K): HA 3.744 3.744 4.307 -0.563 RESID 55 (K): C 172.519 172.519 176.822 -4.303 RESID 55 (K): CA 57.944 57.944 55.594 2.350 RESID 55 (K): CB 32.632 32.632 33.429 -0.797 RESID 55 (K): H 7.612 7.612 7.716 -0.104 RESID 56 (D): N 119.214 119.214 119.412 -0.198 RESID 56 (D): HA 4.117 4.117 4.307 -0.190 RESID 56 (D): C 173.700 173.700 176.458 -2.758 RESID 56 (D): CA 55.384 55.384 55.348 0.036 RESID 56 (D): CB 39.170 39.170 39.505 -0.335 RESID 56 (D): H 8.555 8.555 8.846 -0.291 RESID 57 (R): N 116.006 116.006 118.068 -2.062 RESID 57 (R): HA 3.880 3.880 4.218 -0.338 RESID 57 (R): C 171.638 171.638 175.744 -4.106 RESID 57 (R): CA 55.927 55.927 58.078 -2.151 RESID 57 (R): CB 32.157 32.157 30.729 1.428 RESID 57 (R): H 7.352 7.352 8.703 -1.351 RESID 58 (C): N 115.000 115.000 114.245 0.755 RESID 58 (C): HA 5.574 5.574 4.630 0.944 RESID 58 (C): C 175.576 175.576 173.125 2.451 RESID 58 (C): CA 52.852 52.852 57.586 -4.734 RESID 58 (C): CB 43.576 43.576 29.698 13.878 RESID 58 (C): H 7.587 7.587 7.886 -0.299 RESID 59 (R): N 123.440 123.440 120.791 2.649 RESID 59 (R): HA 4.760 4.760 4.644 0.116 RESID 59 (R): C 173.566 173.566 174.612 -1.046 RESID 59 (R): CA 54.239 54.239 54.832 -0.593 RESID 59 (R): CB 32.802 32.802 33.940 -1.138 RESID 59 (R): H 8.984 8.984 8.861 0.123 RESID 60 (R): N 125.644 125.644 122.001 3.643 RESID 60 (R): HA 3.651 3.651 4.358 -0.707 RESID 60 (R): C 172.119 172.119 175.554 -3.435 RESID 60 (R): CA 58.298 58.298 54.832 3.466 RESID 60 (R): CB 31.268 31.268 31.878 -0.611 RESID 60 (R): H 9.163 9.163 8.468 0.695 RESID 61 (K): N 124.217 124.217 123.830 0.387 RESID 61 (K): HA 4.117 4.117 4.411 -0.294 RESID 61 (K): C 173.791 173.791 176.112 -2.321 RESID 61 (K): CA 57.198 57.198 54.879 2.319 RESID 61 (K): CB 35.214 35.214 33.997 1.217 RESID 61 (K): H 8.601 8.601 8.371 0.230 RESID 62 (S): N 114.120 114.120 116.515 -2.395 RESID 62 (S): HA 4.765 4.765 4.576 0.189 RESID 62 (S): C 175.019 175.019 174.574 0.445 RESID 62 (S): CA 58.227 58.227 58.185 0.042 RESID 62 (S): CB 65.387 65.387 63.977 1.410 RESID 62 (S): H 8.494 8.494 8.328 0.166 RESID 63 (C): N 122.858 122.858 120.704 2.154 RESID 63 (C): HA 4.068 4.068 4.415 -0.347 RESID 63 (C): C 176.076 176.076 174.926 1.150 RESID 63 (C): CA 61.267 61.267 58.931 2.336 RESID 63 (C): CB 40.768 40.768 28.686 12.082 RESID 63 (C): H 8.359 8.359 8.429 -0.070 RESID 64 (R): N 118.145 118.145 120.564 -2.419 RESID 64 (R): HA 4.166 4.166 4.712 -0.546 RESID 64 (R): C 173.077 173.077 174.721 -1.644 RESID 64 (R): CA 55.980 55.980 55.558 0.422 RESID 64 (R): CB 30.459 30.459 32.239 -1.780 RESID 64 (R): H 8.496 8.496 8.656 -0.160 RESID 65 (N): N 122.302 122.302 119.668 2.634 RESID 65 (N): HA 4.734 4.734 5.323 -0.589 RESID 65 (N): C 175.117 175.117 174.618 0.499 RESID 65 (N): CA 52.112 52.112 52.722 -0.611 RESID 65 (N): CB 38.367 38.367 39.110 -0.743 RESID 65 (N): H 8.691 8.691 9.082 -0.391 RESID 67 (P): HA 4.483 4.483 4.327 0.156 RESID 67 (P): C 172.228 172.228 177.119 -4.891 RESID 67 (P): CA 61.666 61.666 63.290 -1.624 RESID 67 (P): CB 32.487 32.487 31.906 0.581 RESID 68 (D): N 118.184 118.184 118.882 -0.698 RESID 68 (D): HA 4.642 4.642 4.383 0.259 RESID 68 (D): C 173.951 173.951 174.240 -0.289 RESID 68 (D): CA 53.179 53.179 55.522 -2.343 RESID 68 (D): CB 40.499 40.499 40.064 0.435 RESID 68 (D): H 8.201 8.201 8.272 -0.071 RESID 69 (P): HA 4.236 4.236 4.502 -0.266 RESID 69 (P): C 172.350 172.350 178.179 -5.829 RESID 69 (P): CA 61.911 61.911 62.535 -0.624 RESID 69 (P): CB 31.235 31.235 32.523 -1.288 RESID 70 (V): N 125.745 125.745 123.123 2.622 RESID 70 (V): HA 3.659 3.659 3.788 -0.129 RESID 70 (V): C 171.231 171.231 175.928 -4.697 RESID 70 (V): CA 64.664 64.664 64.875 -0.211 RESID 70 (V): CB 30.851 30.851 32.072 -1.221 RESID 70 (V): H 8.251 8.251 8.572 -0.321 RESID 71 (N): N 119.702 119.702 116.740 2.962 RESID 71 (N): HA 4.001 4.001 4.687 -0.686 RESID 71 (N): C 176.167 176.167 175.820 0.347 RESID 71 (N): CA 55.520 55.520 52.696 2.824 RESID 71 (N): CB 36.242 36.242 37.773 -1.531 RESID 71 (N): H 8.994 8.994 8.146 0.848 RESID 72 (G): N 104.254 104.254 108.134 -3.880 RESID 72 (G): C 177.732 177.732 174.214 3.518 RESID 72 (G): CA 47.098 47.098 45.506 1.592 RESID 72 (G): H 7.637 7.637 7.895 -0.258 RESID 73 (M): N 116.529 116.529 120.871 -4.342 RESID 73 (M): HA 4.887 4.887 4.586 0.301 RESID 73 (M): C 175.128 175.128 174.088 1.040 RESID 73 (M): CA 54.890 54.890 55.394 -0.504 RESID 73 (M): CB 36.837 36.837 32.166 4.671 RESID 73 (M): H 8.819 8.819 8.478 0.341 RESID 74 (V): N 122.511 122.511 121.720 0.791 RESID 74 (V): HA 4.603 4.603 4.992 -0.389 RESID 74 (V): C 176.573 176.573 174.556 2.017 RESID 74 (V): CA 59.009 59.009 59.391 -0.382 RESID 74 (V): CB 34.502 34.502 35.503 -1.001 RESID 74 (V): H 8.796 8.796 7.620 1.176 RESID 75 (H): N 125.200 125.200 126.142 -0.942 RESID 75 (H): HA 4.714 4.714 4.827 -0.113 RESID 75 (H): C 175.500 175.500 173.296 2.204 RESID 75 (H): CA 53.685 53.685 54.037 -0.352 RESID 75 (H): CB 29.008 29.008 33.320 -4.312 RESID 75 (H): H 8.977 8.977 8.680 0.297 RESID 76 (V): N 127.456 127.456 122.227 5.229 RESID 76 (V): HA 4.172 4.172 4.199 -0.027 RESID 76 (V): C 173.257 173.257 174.588 -1.331 RESID 76 (V): CA 62.198 62.198 60.779 1.419 RESID 76 (V): CB 31.340 31.340 33.080 -1.740 RESID 76 (V): H 8.926 8.926 8.464 0.462 RESID 77 (I): N 126.756 126.756 128.278 -1.522 RESID 77 (I): HA 4.151 4.151 4.065 0.086 RESID 77 (I): C 172.744 172.744 177.424 -4.680 RESID 77 (I): CA 62.934 62.934 63.568 -0.634 RESID 77 (I): CB 39.172 39.172 38.576 0.596 RESID 77 (I): H 7.978 7.978 8.430 -0.452 RESID 78 (K): N 123.427 123.427 119.576 3.851 RESID 78 (K): HA 4.577 4.577 4.369 0.208 RESID 78 (K): C 172.800 172.800 177.207 -4.407 RESID 78 (K): CA 55.383 55.383 55.820 -0.437 RESID 78 (K): CB 32.852 32.852 32.673 0.179 RESID 78 (K): H 9.415 9.415 8.322 1.093 RESID 79 (G): N 108.777 108.777 107.672 1.105 RESID 79 (G): C 176.221 176.221 174.077 2.144 RESID 79 (G): CA 44.882 44.882 45.168 -0.286 RESID 79 (G): H 7.857 7.857 8.285 -0.428 RESID 80 (I): N 109.131 109.131 116.100 -6.969 RESID 80 (I): HA 4.958 4.958 4.058 0.900 RESID 80 (I): C 174.883 174.883 174.861 0.022 RESID 80 (I): CA 60.657 60.657 61.472 -0.815 RESID 80 (I): CB 38.711 38.711 35.835 2.876 RESID 80 (I): H 8.076 8.076 8.262 -0.186 RESID 81 (Q): N 116.732 116.732 122.306 -5.574 RESID 81 (Q): HA 4.666 4.666 4.600 0.066 RESID 81 (Q): C 172.989 172.989 173.860 -0.871 RESID 81 (Q): CA 55.501 55.501 54.281 1.220 RESID 81 (Q): CB 30.674 30.674 32.614 -1.940 RESID 81 (Q): H 7.682 7.682 8.256 -0.574 RESID 82 (F): N 119.773 119.773 123.731 -3.958 RESID 82 (F): HA 3.880 3.880 3.928 -0.048 RESID 82 (F): C 173.680 173.680 175.940 -2.260 RESID 82 (F): CA 58.685 58.685 59.312 -0.627 RESID 82 (F): CB 40.119 40.119 39.157 0.961 RESID 82 (F): H 8.615 8.615 8.835 -0.220 RESID 83 (G): N 119.507 119.507 114.567 4.940 RESID 83 (G): C 174.662 174.662 174.295 0.367 RESID 83 (G): CA 44.491 44.491 44.594 -0.103 RESID 83 (G): H 9.086 9.086 8.347 0.739 RESID 84 (S): N 118.128 118.128 116.528 1.600 RESID 84 (S): HA 4.415 4.415 4.581 -0.166 RESID 84 (S): C 177.247 177.247 173.088 4.159 RESID 84 (S): CA 60.111 60.111 58.402 1.709 RESID 84 (S): CB 64.281 64.281 65.588 -1.307 RESID 84 (S): H 8.573 8.573 8.054 0.519 RESID 85 (Q): N 119.913 119.913 120.569 -0.656 RESID 85 (Q): HA 5.819 5.819 5.855 -0.036 RESID 85 (Q): C 172.795 172.795 174.748 -1.953 RESID 85 (Q): CA 54.165 54.165 54.546 -0.381 RESID 85 (Q): CB 32.744 32.744 33.063 -0.319 RESID 85 (Q): H 8.211 8.211 8.578 -0.367 RESID 86 (I): N 119.724 119.724 117.981 1.743 RESID 86 (I): HA 4.757 4.757 4.994 -0.237 RESID 86 (I): C 174.969 174.969 173.672 1.297 RESID 86 (I): CA 59.827 59.827 58.609 1.218 RESID 86 (I): CB 40.794 40.794 41.647 -0.853 RESID 86 (I): H 9.215 9.215 9.200 0.015 RESID 87 (K): N 117.135 117.135 119.884 -2.749 RESID 87 (K): HA 5.235 5.235 4.834 0.401 RESID 87 (K): C 174.599 174.599 175.808 -1.209 RESID 87 (K): CA 53.713 53.713 54.544 -0.831 RESID 87 (K): CB 36.827 36.827 34.725 2.102 RESID 87 (K): H 7.600 7.600 8.635 -1.035 RESID 88 (Y): N 119.004 119.004 122.826 -3.822 RESID 88 (Y): HA 5.422 5.422 4.917 0.505 RESID 88 (Y): C 174.407 174.407 175.870 -1.463 RESID 88 (Y): CA 56.935 56.935 57.115 -0.180 RESID 88 (Y): CB 43.959 43.959 39.506 4.453 RESID 88 (Y): H 8.601 8.601 8.975 -0.374 RESID 89 (S): N 113.228 113.228 115.814 -2.586 RESID 89 (S): HA 4.668 4.668 4.411 0.257 RESID 89 (S): C 177.136 177.136 174.485 2.651 RESID 89 (S): CA 57.291 57.291 58.844 -1.553 RESID 89 (S): CB 66.534 66.534 63.318 3.216 RESID 89 (S): H 9.007 9.007 7.763 1.244 RESID 90 (C): N 116.009 116.009 126.690 -10.681 RESID 90 (C): HA 5.421 5.421 4.451 0.970 RESID 90 (C): C 173.812 173.812 174.885 -1.073 RESID 90 (C): CA 53.084 53.084 57.934 -4.849 RESID 90 (C): CB 41.404 41.404 27.328 14.076 RESID 90 (C): H 8.806 8.806 8.673 0.133 RESID 91 (T): N 120.813 120.813 115.935 4.878 RESID 91 (T): HA 3.994 3.994 4.154 -0.160 RESID 91 (T): C 176.445 176.445 174.997 1.448 RESID 91 (T): CA 63.440 63.440 62.481 0.959 RESID 91 (T): CB 69.608 69.608 69.496 0.113 RESID 91 (T): H 8.737 8.737 7.105 1.632 RESID 92 (K): N 124.963 124.963 122.743 2.220 RESID 92 (K): HA 4.104 4.104 4.182 -0.078 RESID 92 (K): C 172.310 172.310 177.716 -5.406 RESID 92 (K): CA 58.887 58.887 57.949 0.938 RESID 92 (K): CB 32.139 32.139 32.536 -0.397 RESID 92 (K): H 8.325 8.325 8.464 -0.139 RESID 93 (G): N 113.608 113.608 108.088 5.520 RESID 93 (G): C 175.127 175.127 172.628 2.499 RESID 93 (G): CA 44.711 44.711 44.492 0.218 RESID 93 (G): H 8.827 8.827 8.125 0.702 RESID 94 (Y): N 119.900 119.900 121.327 -1.427 RESID 94 (Y): HA 4.642 4.642 4.938 -0.296 RESID 94 (Y): C 174.548 174.548 173.232 1.316 RESID 94 (Y): CA 57.158 57.158 56.370 0.788 RESID 94 (Y): CB 40.194 40.194 39.608 0.586 RESID 94 (Y): H 8.281 8.281 7.853 0.428 RESID 95 (R): N 122.431 122.431 120.007 2.424 RESID 95 (R): HA 4.528 4.528 3.765 0.763 RESID 95 (R): C 175.179 175.179 173.243 1.936 RESID 95 (R): CA 54.553 54.553 54.006 0.547 RESID 95 (R): CB 32.201 32.201 32.692 -0.491 RESID 95 (R): H 9.608 9.608 8.086 1.522 RESID 96 (L): N 125.652 125.652 122.226 3.426 RESID 96 (L): HA 4.662 4.662 4.594 0.068 RESID 96 (L): C 172.420 172.420 175.994 -3.574 RESID 96 (L): CA 56.503 56.503 54.016 2.487 RESID 96 (L): CB 42.806 42.806 43.983 -1.177 RESID 96 (L): H 8.231 8.231 8.286 -0.055 RESID 97 (I): N 131.597 131.597 124.142 7.455 RESID 97 (I): HA 4.240 4.240 3.912 0.328 RESID 97 (I): C 174.158 174.158 176.720 -2.562 RESID 97 (I): CA 61.169 61.169 61.633 -0.464 RESID 97 (I): CB 37.803 37.803 37.917 -0.114 RESID 97 (I): H 9.661 9.661 8.598 1.063 RESID 98 (G): N 116.731 116.731 107.454 9.277 RESID 98 (G): C 176.923 176.923 173.955 2.968 RESID 98 (G): CA 43.064 43.064 44.176 -1.112 RESID 98 (G): H 8.465 8.465 7.943 0.522 RESID 99 (S): N 116.632 116.632 116.863 -0.231 RESID 99 (S): HA 4.509 4.509 4.630 -0.121 RESID 99 (S): C 175.013 175.013 174.304 0.709 RESID 99 (S): CA 58.328 58.328 58.158 0.170 RESID 99 (S): CB 63.996 63.996 63.677 0.319 RESID 99 (S): H 8.759 8.759 8.529 0.230 RESID 100 (S): N 116.696 116.696 117.945 -1.249 RESID 100 (S): HA 4.447 4.447 4.614 -0.167 RESID 100 (S): C 175.403 175.403 174.411 0.992 RESID 100 (S): CA 59.209 59.209 59.640 -0.431 RESID 100 (S): CB 64.035 64.035 63.814 0.221 RESID 100 (S): H 8.617 8.617 8.819 -0.202 RESID 101 (S): N 115.247 115.247 113.701 1.546 RESID 101 (S): HA 5.346 5.346 5.112 0.234 RESID 101 (S): C 176.888 176.888 172.626 4.262 RESID 101 (S): CA 57.021 57.021 57.106 -0.085 RESID 101 (S): CB 66.391 66.391 66.542 -0.151 RESID 101 (S): H 7.952 7.952 7.554 0.398 RESID 102 (A): N 121.438 121.438 120.788 0.650 RESID 102 (A): HA 5.087 5.087 4.862 0.225 RESID 102 (A): C 173.807 173.807 175.376 -1.569 RESID 102 (A): CA 51.823 51.823 51.718 0.105 RESID 102 (A): CB 24.071 24.071 22.611 1.460 RESID 102 (A): H 8.286 8.286 8.886 -0.600 RESID 103 (T): N 118.007 118.007 117.445 0.562 RESID 103 (T): HA 5.560 5.560 5.375 0.185 RESID 103 (T): C 176.159 176.159 174.354 1.805 RESID 103 (T): CA 61.342 61.342 61.656 -0.314 RESID 103 (T): CB 71.171 71.171 70.558 0.613 RESID 103 (T): H 9.636 9.636 8.519 1.117 RESID 104 (C): N 127.602 127.602 129.194 -1.592 RESID 104 (C): HA 4.366 4.366 4.602 -0.236 RESID 104 (C): C 174.892 174.892 174.400 0.492 RESID 104 (C): CA 55.479 55.479 58.086 -2.607 RESID 104 (C): CB 39.185 39.185 25.770 13.415 RESID 104 (C): H 8.338 8.338 8.922 -0.584 RESID 105 (I): N 126.775 126.775 125.678 1.097 RESID 105 (I): HA 4.909 4.909 5.107 -0.198 RESID 105 (I): C 174.390 174.390 173.913 0.477 RESID 105 (I): CA 60.221 60.221 58.691 1.530 RESID 105 (I): CB 42.522 42.522 41.431 1.091 RESID 105 (I): H 9.375 9.375 9.314 0.061 RESID 106 (I): N 118.256 118.256 122.651 -4.395 RESID 106 (I): HA 4.070 4.070 4.105 -0.035 RESID 106 (I): C 172.560 172.560 176.816 -4.256 RESID 106 (I): CA 61.889 61.889 60.463 1.426 RESID 106 (I): CB 39.685 39.685 36.806 2.879 RESID 106 (I): H 8.041 8.041 8.456 -0.415 RESID 107 (S): N 120.167 120.167 123.114 -2.947 RESID 107 (S): HA 4.376 4.376 4.456 -0.080 RESID 107 (S): C 174.594 174.594 175.521 -0.927 RESID 107 (S): CA 57.111 57.111 58.609 -1.498 RESID 107 (S): CB 63.835 63.835 64.172 -0.337 RESID 107 (S): H 8.013 8.013 8.835 -0.822 RESID 108 (G): N 119.089 119.089 110.619 8.470 RESID 108 (G): C 174.665 174.665 174.186 0.479 RESID 108 (G): CA 47.488 47.488 45.369 2.119 RESID 108 (G): H 9.116 9.116 7.617 1.499 RESID 109 (D): N 127.143 127.143 122.738 4.405 RESID 109 (D): HA 4.761 4.761 4.563 0.198 RESID 109 (D): C 173.724 173.724 176.756 -3.032 RESID 109 (D): CA 53.723 53.723 56.125 -2.402 RESID 109 (D): CB 41.232 41.232 41.549 -0.317 RESID 109 (D): H 8.845 8.845 8.481 0.364 RESID 110 (T): N 115.044 115.044 109.615 5.429 RESID 110 (T): HA 4.663 4.663 4.452 0.211 RESID 110 (T): C 175.636 175.636 172.308 3.328 RESID 110 (T): CA 58.612 58.612 60.314 -1.702 RESID 110 (T): CB 71.146 71.146 70.461 0.685 RESID 110 (T): H 8.134 8.134 7.294 0.840 RESID 111 (V): N 115.728 115.728 119.031 -3.303 RESID 111 (V): HA 5.315 5.315 4.851 0.464 RESID 111 (V): C 174.752 174.752 174.159 0.593 RESID 111 (V): CA 58.641 58.641 60.139 -1.498 RESID 111 (V): CB 33.824 33.824 32.531 1.293 RESID 111 (V): H 8.310 8.310 8.346 -0.036 RESID 112 (I): N 117.116 117.116 119.634 -2.518 RESID 112 (I): HA 4.506 4.506 4.653 -0.147 RESID 112 (I): C 174.637 174.637 174.686 -0.049 RESID 112 (I): CA 59.495 59.495 59.019 0.476 RESID 112 (I): CB 43.191 43.191 41.666 1.525 RESID 112 (I): H 8.945 8.945 8.777 0.168 RESID 113 (W): N 121.755 121.755 121.300 0.455 RESID 113 (W): HA 5.107 5.107 5.030 0.077 RESID 113 (W): C 170.413 170.413 176.680 -6.267 RESID 113 (W): CA 56.377 56.377 56.747 -0.370 RESID 113 (W): CB 30.296 30.296 30.580 -0.284 RESID 113 (W): H 7.567 7.567 8.458 -0.891 RESID 114 (D): N 123.286 123.286 121.375 1.911 RESID 114 (D): HA 4.207 4.207 4.487 -0.280 RESID 114 (D): C 174.083 174.083 176.924 -2.841 RESID 114 (D): CA 55.401 55.401 56.894 -1.493 RESID 114 (D): CB 40.149 40.149 41.392 -1.243 RESID 114 (D): H 9.451 9.451 8.472 0.979 RESID 115 (Q): N 116.139 116.139 119.219 -3.080 RESID 115 (Q): HA 4.745 4.745 4.036 0.709 RESID 115 (Q): C 173.639 173.639 176.627 -2.988 RESID 115 (Q): CA 53.183 53.183 57.251 -4.068 RESID 115 (Q): CB 32.323 32.323 28.547 3.776 RESID 115 (Q): H 7.305 7.305 8.239 -0.934 RESID 116 (E): N 120.881 120.881 125.787 -4.906 RESID 116 (E): HA 4.330 4.330 4.178 0.152 RESID 116 (E): C 173.578 173.578 176.507 -2.929 RESID 116 (E): CA 55.157 55.157 58.290 -3.133 RESID 116 (E): CB 30.215 30.215 30.272 -0.057 RESID 116 (E): H 8.615 8.615 8.714 -0.099 RESID 117 (T): N 119.889 119.889 109.152 10.737 RESID 117 (T): HA 3.609 3.609 4.328 -0.719 RESID 117 (T): C 176.699 176.699 171.932 4.767 RESID 117 (T): CA 61.757 61.757 61.081 0.676 RESID 117 (T): CB 69.799 69.799 69.763 0.037 RESID 117 (T): H 8.075 8.075 7.466 0.609 RESID 118 (P): HA 4.532 4.532 4.307 0.225 RESID 118 (P): C 175.300 175.300 175.428 -0.128 RESID 118 (P): CA 62.360 62.360 63.248 -0.888 RESID 118 (P): CB 32.888 32.888 31.154 1.734 RESID 119 (I): N 114.729 114.729 124.166 -9.437 RESID 119 (I): HA 4.287 4.287 4.283 0.004 RESID 119 (I): C 174.748 174.748 175.076 -0.328 RESID 119 (I): CA 59.242 59.242 60.647 -1.405 RESID 119 (I): CB 41.184 41.184 41.058 0.126 RESID 119 (I): H 7.874 7.874 7.872 0.002 RESID 120 (C): N 123.444 123.444 126.757 -3.313 RESID 120 (C): HA 5.550 5.550 4.829 0.721 RESID 120 (C): C 175.583 175.583 175.144 0.439 RESID 120 (C): CA 53.694 53.694 58.271 -4.577 RESID 120 (C): CB 41.450 41.450 28.602 12.848 RESID 120 (C): H 8.583 8.583 8.624 -0.041 RESID 121 (D): N 124.459 124.459 125.494 -1.035 RESID 121 (D): HA 5.307 5.307 4.500 0.807 RESID 121 (D): C 174.495 174.495 176.698 -2.203 RESID 121 (D): CA 52.217 52.217 55.150 -2.933 RESID 121 (D): CB 44.403 44.403 41.364 3.039 RESID 121 (D): H 9.309 9.309 8.718 0.591 N HA C CA CB H RESID 3 (N): 4.591 0.721 0.678 -1.185 3.167 0.339 RESID 4 (A): 3.082 -0.274 -2.839 -0.705 -1.612 0.443 RESID 5 (P): ----- -0.286 -4.049 -1.565 -0.464 ----- RESID 6 (E): 8.686 -0.200 -1.097 0.220 0.410 0.415 RESID 7 (W): 2.351 -1.039 -0.417 3.441 -1.080 0.298 RESID 8 (L): -4.873 0.264 ----- 0.179 -0.283 -0.091 RESID 9 (P): ----- 0.295 -3.873 -0.467 0.045 ----- RESID 10 (F): -5.798 -0.967 2.061 -1.382 3.681 -1.181 RESID 11 (A): -0.248 -0.271 0.037 0.859 2.331 -0.653 RESID 12 (R): -2.545 -0.053 5.046 ----- 1.133 1.308 RESID 13 (P): ----- -1.414 -5.962 -0.794 -0.904 ----- RESID 14 (T): 2.885 -0.442 -0.931 -0.264 -1.097 -0.291 RESID 15 (Q): 1.883 0.145 -1.399 -2.890 1.922 -0.202 RESID 16 (L): 3.903 0.121 -5.048 -1.831 0.310 0.523 RESID 17 (T): 6.922 1.030 -0.291 -4.466 1.362 0.473 RESID 18 (D): 3.483 0.041 -2.292 -1.815 -2.650 0.923 RESID 19 (E): 2.214 -0.419 -2.190 1.303 0.101 0.320 RESID 20 (F): -3.306 0.470 -1.396 -4.600 1.016 -0.250 RESID 21 (E): 0.048 0.461 -0.230 -1.351 0.076 -0.914 RESID 22 (F): -2.781 0.066 3.408 -0.381 -0.436 0.637 RESID 23 (P): ----- 0.087 -4.971 -0.226 0.211 ----- RESID 24 (I): 3.655 -0.446 -5.032 1.067 -0.166 -0.153 RESID 25 (G): 1.659 ----- 0.774 -0.406 ----- 0.478 RESID 26 (T): -0.123 -0.617 3.470 4.083 -0.480 0.286 RESID 27 (Y): -0.543 0.530 -1.976 -1.768 0.966 -0.137 RESID 28 (L): -2.901 0.187 -2.871 -0.242 0.717 0.430 RESID 29 (N): 1.722 0.094 0.807 2.175 1.053 -0.127 RESID 30 (Y): 3.864 0.048 0.094 -0.575 4.369 1.428 RESID 31 (E): -8.084 0.094 -0.818 -1.180 -0.699 0.126 RESID 32 (C): -0.387 -0.330 -2.477 -3.342 9.303 0.955 RESID 33 (R): -0.379 ----- 2.238 2.443 0.313 -0.355 RESID 34 (P): ----- -0.069 ----- 0.680 -0.448 ----- RESID 35 (G): 2.466 ----- 4.239 -1.206 ----- -0.234 RESID 36 (Y): -1.421 -0.389 -1.721 0.881 1.304 0.759 RESID 37 (S): -3.637 0.574 -0.382 -4.099 2.325 1.421 RESID 38 (G): 4.299 ----- 2.081 0.610 ----- 0.377 RESID 39 (R): 3.096 0.161 1.012 2.499 -0.953 0.033 RESID 40 (P): ----- 0.268 -1.371 1.713 0.010 ----- RESID 41 (F): -1.093 0.385 1.861 -0.389 -0.900 0.112 RESID 42 (S): -1.894 0.758 0.833 -1.753 1.974 0.141 RESID 43 (I): -0.803 0.492 0.058 0.011 -0.009 0.976 RESID 44 (I): -1.224 0.180 -3.126 0.389 0.815 0.464 RESID 45 (C): 0.122 -0.501 -1.456 -3.565 14.939 -0.945 RESID 46 (L): 10.326 0.429 -4.927 -2.882 2.258 0.425 RESID 47 (K): -3.657 -0.344 -2.289 2.238 -1.861 0.547 RESID 48 (N): -9.941 0.170 ----- -0.162 -0.814 -0.928 RESID 49 (S): 3.317 -0.100 ----- 0.386 -1.396 -0.037 RESID 50 (V): -0.819 0.252 -0.825 -4.402 1.640 -1.055 RESID 51 (W): 8.037 0.221 -6.907 -0.782 -2.012 0.799 RESID 52 (T): 1.529 0.516 0.365 -3.096 1.678 0.114 RESID 53 (G): 0.665 ----- 1.090 0.568 ----- 0.243 RESID 54 (A): -1.344 0.355 -3.408 -1.157 2.265 0.658 RESID 55 (K): -1.455 -0.563 -4.303 2.350 -0.797 -0.104 RESID 56 (D): -0.198 -0.190 -2.758 0.036 -0.335 -0.291 RESID 57 (R): -2.062 -0.338 -4.106 -2.151 1.428 -1.351 RESID 58 (C): 0.755 0.944 2.451 -4.734 13.878 -0.299 RESID 59 (R): 2.649 0.116 -1.046 -0.593 -1.138 0.123 RESID 60 (R): 3.643 -0.707 -3.435 3.466 -0.611 0.695 RESID 61 (K): 0.387 -0.294 -2.321 2.319 1.217 0.230 RESID 62 (S): -2.395 0.189 0.445 0.042 1.410 0.166 RESID 63 (C): 2.154 -0.347 1.150 2.336 12.082 -0.070 RESID 64 (R): -2.419 -0.546 -1.644 0.422 -1.780 -0.160 RESID 65 (N): 2.634 -0.589 0.499 -0.611 -0.743 -0.391 RESID 67 (P): ----- 0.156 -4.891 -1.624 0.581 ----- RESID 68 (D): -0.698 0.259 -0.289 -2.343 0.435 -0.071 RESID 69 (P): ----- -0.266 -5.829 -0.624 -1.288 ----- RESID 70 (V): 2.622 -0.129 -4.697 -0.211 -1.221 -0.321 RESID 71 (N): 2.962 -0.686 0.347 2.824 -1.531 0.848 RESID 72 (G): -3.880 ----- 3.518 1.592 ----- -0.258 RESID 73 (M): -4.342 0.301 1.040 -0.504 4.671 0.341 RESID 74 (V): 0.791 -0.389 2.017 -0.382 -1.001 1.176 RESID 75 (H): -0.942 -0.113 2.204 -0.352 -4.312 0.297 RESID 76 (V): 5.229 -0.027 -1.331 1.419 -1.740 0.462 RESID 77 (I): -1.522 0.086 -4.680 -0.634 0.596 -0.452 RESID 78 (K): 3.851 0.208 -4.407 -0.437 0.179 1.093 RESID 79 (G): 1.105 ----- 2.144 -0.286 ----- -0.428 RESID 80 (I): -6.969 0.900 0.022 -0.815 2.876 -0.186 RESID 81 (Q): -5.574 0.066 -0.871 1.220 -1.940 -0.574 RESID 82 (F): -3.958 -0.048 -2.260 -0.627 0.961 -0.220 RESID 83 (G): 4.940 ----- 0.367 -0.103 ----- 0.739 RESID 84 (S): 1.600 -0.166 4.159 1.709 -1.307 0.519 RESID 85 (Q): -0.656 -0.036 -1.953 -0.381 -0.319 -0.367 RESID 86 (I): 1.743 -0.237 1.297 1.218 -0.853 0.015 RESID 87 (K): -2.749 0.401 -1.209 -0.831 2.102 -1.035 RESID 88 (Y): -3.822 0.505 -1.463 -0.180 4.453 -0.374 RESID 89 (S): -2.586 0.257 2.651 -1.553 3.216 1.244 RESID 90 (C): -10.681 0.970 -1.073 -4.849 14.076 0.133 RESID 91 (T): 4.878 -0.160 1.448 0.959 0.113 1.632 RESID 92 (K): 2.220 -0.078 -5.406 0.938 -0.397 -0.139 RESID 93 (G): 5.520 ----- 2.499 0.218 ----- 0.702 RESID 94 (Y): -1.427 -0.296 1.316 0.788 0.586 0.428 RESID 95 (R): 2.424 0.763 1.936 0.547 -0.491 1.522 RESID 96 (L): 3.426 0.068 -3.574 2.487 -1.177 -0.055 RESID 97 (I): 7.455 0.328 -2.562 -0.464 -0.114 1.063 RESID 98 (G): 9.277 ----- 2.968 -1.112 ----- 0.522 RESID 99 (S): -0.231 -0.121 0.709 0.170 0.319 0.230 RESID 100 (S): -1.249 -0.167 0.992 -0.431 0.221 -0.202 RESID 101 (S): 1.546 0.234 4.262 -0.085 -0.151 0.398 RESID 102 (A): 0.650 0.225 -1.569 0.105 1.460 -0.600 RESID 103 (T): 0.562 0.185 1.805 -0.314 0.613 1.117 RESID 104 (C): -1.592 -0.236 0.492 -2.607 13.415 -0.584 RESID 105 (I): 1.097 -0.198 0.477 1.530 1.091 0.061 RESID 106 (I): -4.395 -0.035 -4.256 1.426 2.879 -0.415 RESID 107 (S): -2.947 -0.080 -0.927 -1.498 -0.337 -0.822 RESID 108 (G): 8.470 ----- 0.479 2.119 ----- 1.499 RESID 109 (D): 4.405 0.198 -3.032 -2.402 -0.317 0.364 RESID 110 (T): 5.429 0.211 3.328 -1.702 0.685 0.840 RESID 111 (V): -3.303 0.464 0.593 -1.498 1.293 -0.036 RESID 112 (I): -2.518 -0.147 -0.049 0.476 1.525 0.168 RESID 113 (W): 0.455 0.077 -6.267 -0.370 -0.284 -0.891 RESID 114 (D): 1.911 -0.280 -2.841 -1.493 -1.243 0.979 RESID 115 (Q): -3.080 0.709 -2.988 -4.068 3.776 -0.934 RESID 116 (E): -4.906 0.152 -2.929 -3.133 -0.057 -0.099 RESID 117 (T): 10.737 -0.719 4.767 0.676 0.037 0.609 RESID 118 (P): ----- 0.225 -0.128 -0.888 1.734 ----- RESID 119 (I): -9.437 0.004 -0.328 -1.405 0.126 0.002 RESID 120 (C): -3.313 0.721 0.439 -4.577 12.848 -0.041 RESID 121 (D): -1.035 0.807 -2.203 -2.933 3.039 0.591 DATA CS_STAT_INFO N RMS: 4.063 ppm Count: 110 Average Difference: -0.345 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 128 Average Difference: -0.052 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 2.759 ppm Count: 115 Average Difference: 0.770 +/- 2.660 ppm DATA CS_STAT_INFO CA RMS: 1.905 ppm Count: 118 Average Difference: 0.441 +/- 1.861 ppm DATA CS_STAT_INFO CB RMS: 4.023 ppm Count: 109 Average Difference: -1.332 +/- 3.813 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 110 Average Difference: -0.174 +/- 0.642 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 119.192 -1.225 RESID 2 (C): HA 4.527 4.527 4.355 0.172 RESID 2 (C): C 174.023 174.023 175.223 -1.200 RESID 2 (C): CA 58.972 58.972 60.160 -1.188 RESID 2 (C): CB 45.059 45.059 27.651 17.408 RESID 2 (C): H 9.327 9.327 8.368 0.959 RESID 3 (N): N 119.722 119.722 115.849 3.873 RESID 3 (N): HA 5.249 5.249 4.430 0.819 RESID 3 (N): C 175.027 175.027 174.177 0.850 RESID 3 (N): CA 52.513 52.513 53.236 -0.723 RESID 3 (N): CB 39.643 39.643 38.084 1.558 RESID 3 (N): H 8.686 8.686 8.574 0.112 RESID 4 (A): N 122.403 122.403 118.415 3.988 RESID 4 (A): HA 4.429 4.429 4.645 -0.216 RESID 4 (A): C 173.517 173.517 175.569 -2.052 RESID 4 (A): CA 51.813 51.813 52.401 -0.589 RESID 4 (A): CB 16.987 16.987 17.874 -0.887 RESID 4 (A): H 8.401 8.401 8.386 0.014 RESID 5 (P): HA 3.908 3.908 4.692 -0.784 RESID 5 (P): C 172.806 172.806 176.371 -3.565 RESID 5 (P): CA 62.451 62.451 63.565 -1.114 RESID 5 (P): CB 31.552 31.552 31.966 -0.414 RESID 6 (E): N 121.296 121.296 116.749 4.547 RESID 6 (E): HA 4.191 4.191 4.494 -0.303 RESID 6 (E): C 172.835 172.835 174.717 -1.882 RESID 6 (E): CA 56.175 56.175 55.304 0.871 RESID 6 (E): CB 29.964 29.964 31.183 -1.219 RESID 6 (E): H 8.443 8.443 8.203 0.240 RESID 7 (W): N 124.746 124.746 123.808 0.938 RESID 7 (W): HA 3.932 3.932 4.751 -0.819 RESID 7 (W): C 174.236 174.236 174.865 -0.629 RESID 7 (W): CA 59.912 59.912 57.119 2.793 RESID 7 (W): CB 29.033 29.033 29.827 -0.794 RESID 7 (W): H 8.674 8.674 8.570 0.104 RESID 8 (L): N 125.782 125.782 131.795 -6.013 RESID 8 (L): HA 4.556 4.556 4.337 0.219 RESID 8 (L): CA 49.965 49.965 50.009 -0.044 RESID 8 (L): CB 42.893 42.893 43.461 -0.568 RESID 8 (L): H 7.922 7.922 7.878 0.044 RESID 9 (P): HA 3.598 3.598 3.598 0.000 RESID 9 (P): C 172.961 172.961 177.175 -4.214 RESID 9 (P): CA 63.540 63.540 64.207 -0.667 RESID 9 (P): CB 31.437 31.437 31.645 -0.208 RESID 10 (F): N 106.863 106.863 116.766 -9.903 RESID 10 (F): HA 3.609 3.609 4.352 -0.743 RESID 10 (F): C 175.535 175.535 176.200 -0.665 RESID 10 (F): CA 53.857 53.857 57.502 -3.645 RESID 10 (F): CB 40.775 40.775 37.955 2.820 RESID 10 (F): H 5.588 5.588 7.405 -1.817 RESID 11 (A): N 121.214 121.214 118.953 2.261 RESID 11 (A): HA 5.143 5.143 5.431 -0.288 RESID 11 (A): C 175.918 175.918 175.806 0.112 RESID 11 (A): CA 51.868 51.868 50.542 1.326 RESID 11 (A): CB 24.730 24.730 22.151 2.579 RESID 11 (A): H 6.349 6.349 7.218 -0.869 RESID 12 (R): N 117.160 117.160 118.577 -1.417 RESID 12 (R): HA 4.697 4.697 4.703 -0.006 RESID 12 (R): C 178.499 178.499 173.116 5.383 RESID 12 (R): CB 30.865 30.865 29.497 1.368 RESID 12 (R): H 9.219 9.219 7.940 1.279 RESID 13 (P): HA 3.669 3.669 4.615 -0.946 RESID 13 (P): C 171.555 171.555 177.577 -6.022 RESID 13 (P): CA 61.381 61.381 62.091 -0.710 RESID 13 (P): CB 31.548 31.548 32.669 -1.121 RESID 14 (T): N 112.823 112.823 112.832 -0.009 RESID 14 (T): HA 3.905 3.905 4.200 -0.295 RESID 14 (T): C 174.364 174.364 174.979 -0.615 RESID 14 (T): CA 63.180 63.180 63.789 -0.610 RESID 14 (T): CB 68.154 68.154 68.882 -0.728 RESID 14 (T): H 8.062 8.062 8.201 -0.139 RESID 15 (Q): N 119.736 119.736 118.815 0.921 RESID 15 (Q): HA 4.501 4.501 4.436 0.065 RESID 15 (Q): C 174.815 174.815 176.751 -1.936 RESID 15 (Q): CA 54.367 54.367 56.914 -2.547 RESID 15 (Q): CB 31.116 31.116 28.564 2.553 RESID 15 (Q): H 7.758 7.758 7.785 -0.027 RESID 16 (L): N 124.583 124.583 121.074 3.509 RESID 16 (L): HA 4.361 4.361 4.266 0.095 RESID 16 (L): C 172.167 172.167 178.297 -6.130 RESID 16 (L): CA 55.297 55.297 57.345 -2.048 RESID 16 (L): CB 42.034 42.034 41.641 0.393 RESID 16 (L): H 8.458 8.458 7.880 0.578 RESID 17 (T): N 116.730 116.730 112.362 4.368 RESID 17 (T): HA 4.633 4.633 3.707 0.926 RESID 17 (T): C 175.703 175.703 175.407 0.296 RESID 17 (T): CA 60.358 60.358 65.108 -4.750 RESID 17 (T): CB 70.110 70.110 68.697 1.413 RESID 17 (T): H 8.325 8.325 7.883 0.442 RESID 18 (D): N 122.839 122.839 118.101 4.738 RESID 18 (D): HA 4.742 4.742 4.788 -0.046 RESID 18 (D): C 173.642 173.642 175.720 -2.078 RESID 18 (D): CA 53.213 53.213 54.518 -1.305 RESID 18 (D): CB 39.922 39.922 42.053 -2.131 RESID 18 (D): H 8.487 8.487 7.609 0.878 RESID 19 (E): N 120.523 120.523 119.443 1.080 RESID 19 (E): HA 4.073 4.073 4.619 -0.546 RESID 19 (E): C 174.249 174.249 176.044 -1.795 RESID 19 (E): CA 56.150 56.150 55.462 0.688 RESID 19 (E): CB 29.343 29.343 29.014 0.329 RESID 19 (E): H 7.931 7.931 7.244 0.687 RESID 20 (F): N 118.500 118.500 120.858 -2.358 RESID 20 (F): HA 4.746 4.746 4.346 0.400 RESID 20 (F): C 174.885 174.885 176.446 -1.561 RESID 20 (F): CA 57.514 57.514 62.132 -4.618 RESID 20 (F): CB 40.483 40.483 39.591 0.892 RESID 20 (F): H 8.279 8.279 8.252 0.027 RESID 21 (E): N 117.080 117.080 119.674 -2.594 RESID 21 (E): HA 5.010 5.010 4.779 0.231 RESID 21 (E): C 174.900 174.900 175.725 -0.825 RESID 21 (E): CA 54.273 54.273 55.893 -1.620 RESID 21 (E): CB 31.373 31.373 30.831 0.542 RESID 21 (E): H 7.022 7.022 8.257 -1.235 RESID 22 (F): N 119.655 119.655 123.927 -4.272 RESID 22 (F): HA 4.969 4.969 4.975 -0.006 RESID 22 (F): C 176.708 176.708 173.417 3.291 RESID 22 (F): CA 54.776 54.776 55.311 -0.535 RESID 22 (F): CB 41.746 41.746 42.210 -0.464 RESID 22 (F): H 8.974 8.974 8.460 0.514 RESID 23 (P): HA 4.588 4.588 4.482 0.106 RESID 23 (P): C 171.163 171.163 175.869 -4.706 RESID 23 (P): CA 62.417 62.417 62.733 -0.316 RESID 23 (P): CB 32.655 32.655 32.239 0.416 RESID 24 (I): N 123.238 123.238 120.213 3.025 RESID 24 (I): HA 3.410 3.410 3.733 -0.323 RESID 24 (I): C 172.283 172.283 177.887 -5.604 RESID 24 (I): CA 64.046 64.046 61.798 2.248 RESID 24 (I): CB 37.449 37.449 37.927 -0.478 RESID 24 (I): H 8.199 8.199 8.238 -0.039 RESID 25 (G): N 115.962 115.962 115.084 0.878 RESID 25 (G): C 174.927 174.927 174.113 0.814 RESID 25 (G): CA 44.423 44.423 45.065 -0.642 RESID 25 (G): H 9.061 9.061 8.560 0.501 RESID 26 (T): N 117.152 117.152 116.910 0.242 RESID 26 (T): HA 4.081 4.081 4.815 -0.734 RESID 26 (T): C 176.723 176.723 173.378 3.345 RESID 26 (T): CA 65.711 65.711 61.678 4.033 RESID 26 (T): CB 70.084 70.084 71.178 -1.094 RESID 26 (T): H 7.704 7.704 7.428 0.276 RESID 27 (Y): N 125.094 125.094 125.029 0.065 RESID 27 (Y): HA 5.792 5.792 5.035 0.757 RESID 27 (Y): C 173.835 173.835 175.956 -2.121 RESID 27 (Y): CA 55.863 55.863 57.760 -1.897 RESID 27 (Y): CB 40.876 40.876 39.704 1.172 RESID 27 (Y): H 8.542 8.542 8.877 -0.335 RESID 28 (L): N 120.714 120.714 123.925 -3.211 RESID 28 (L): HA 4.784 4.784 4.706 0.078 RESID 28 (L): C 172.808 172.808 176.960 -4.152 RESID 28 (L): CA 53.183 53.183 53.174 0.009 RESID 28 (L): CB 45.938 45.938 44.168 1.770 RESID 28 (L): H 9.000 9.000 8.296 0.704 RESID 29 (N): N 121.617 121.617 122.751 -1.134 RESID 29 (N): HA 4.900 4.900 4.822 0.078 RESID 29 (N): C 174.783 174.783 173.867 0.916 RESID 29 (N): CA 54.232 54.232 52.927 1.305 RESID 29 (N): CB 39.191 39.191 39.061 0.130 RESID 29 (N): H 8.544 8.544 9.038 -0.494 RESID 30 (Y): N 126.738 126.738 124.004 2.734 RESID 30 (Y): HA 4.686 4.686 4.593 0.093 RESID 30 (Y): C 174.911 174.911 174.983 -0.072 RESID 30 (Y): CA 56.901 56.901 56.920 -0.019 RESID 30 (Y): CB 44.842 44.842 40.639 4.203 RESID 30 (Y): H 9.324 9.324 8.008 1.317 RESID 31 (E): N 114.116 114.116 122.016 -7.900 RESID 31 (E): HA 4.710 4.710 4.596 0.114 RESID 31 (E): C 173.694 173.694 174.639 -0.945 RESID 31 (E): CA 53.119 53.119 54.882 -1.762 RESID 31 (E): CB 32.626 32.626 33.207 -0.581 RESID 31 (E): H 8.553 8.553 8.447 0.106 RESID 32 (C): N 121.086 121.086 121.657 -0.571 RESID 32 (C): HA 5.051 5.051 5.173 -0.122 RESID 32 (C): C 173.553 173.553 175.379 -1.826 RESID 32 (C): CA 54.480 54.480 58.533 -4.053 RESID 32 (C): CB 37.487 37.487 29.388 8.099 RESID 32 (C): H 9.784 9.784 8.783 1.001 RESID 33 (R): N 123.418 123.418 122.405 1.013 RESID 33 (R): C 176.822 176.822 174.541 2.281 RESID 33 (R): CA 56.311 56.311 55.180 1.131 RESID 33 (R): CB 29.343 29.343 30.706 -1.363 RESID 33 (R): H 7.898 7.898 8.493 -0.595 RESID 34 (P): HA 4.380 4.380 4.217 0.163 RESID 34 (P): CA 64.055 64.055 63.242 0.813 RESID 34 (P): CB 31.335 31.335 31.719 -0.384 RESID 35 (G): N 111.039 111.039 108.029 3.010 RESID 35 (G): C 177.546 177.546 173.166 4.380 RESID 35 (G): CA 43.899 43.899 44.954 -1.055 RESID 35 (G): H 8.378 8.378 8.446 -0.068 RESID 36 (Y): N 116.682 116.682 119.363 -2.681 RESID 36 (Y): HA 5.021 5.021 5.276 -0.255 RESID 36 (Y): C 174.005 174.005 176.540 -2.535 RESID 36 (Y): CA 56.495 56.495 54.876 1.619 RESID 36 (Y): CB 40.981 40.981 39.633 1.348 RESID 36 (Y): H 8.175 8.175 7.584 0.591 RESID 37 (S): N 115.855 115.855 119.349 -3.494 RESID 37 (S): HA 4.819 4.819 4.250 0.569 RESID 37 (S): C 175.442 175.442 175.365 0.077 RESID 37 (S): CA 56.534 56.534 60.949 -4.415 RESID 37 (S): CB 65.642 65.642 63.312 2.330 RESID 37 (S): H 9.711 9.711 9.127 0.584 RESID 38 (G): N 113.435 113.435 110.384 3.051 RESID 38 (G): C 175.876 175.876 173.247 2.629 RESID 38 (G): CA 45.268 45.268 44.445 0.823 RESID 38 (G): H 8.288 8.288 7.998 0.290 RESID 39 (R): N 124.199 124.199 118.231 5.968 RESID 39 (R): HA 4.739 4.739 4.657 0.082 RESID 39 (R): C 175.413 175.413 173.510 1.903 RESID 39 (R): CA 54.740 54.740 52.216 2.524 RESID 39 (R): CB 29.634 29.634 31.753 -2.119 RESID 39 (R): H 8.350 8.350 8.383 -0.033 RESID 40 (P): HA 4.658 4.658 4.316 0.342 RESID 40 (P): C 173.702 173.702 175.189 -1.487 RESID 40 (P): CA 64.470 64.470 63.307 1.163 RESID 40 (P): CB 32.188 32.188 31.752 0.436 RESID 41 (F): N 118.388 118.388 120.723 -2.335 RESID 41 (F): HA 5.163 5.163 4.772 0.391 RESID 41 (F): C 176.886 176.886 175.335 1.551 RESID 41 (F): CA 55.566 55.566 56.331 -0.765 RESID 41 (F): CB 41.264 41.264 41.952 -0.688 RESID 41 (F): H 8.017 8.017 8.082 -0.065 RESID 42 (S): N 114.056 114.056 116.889 -2.833 RESID 42 (S): HA 5.771 5.771 4.941 0.830 RESID 42 (S): C 174.978 174.978 174.318 0.660 RESID 42 (S): CA 56.668 56.668 58.793 -2.125 RESID 42 (S): CB 66.152 66.152 63.886 2.266 RESID 42 (S): H 8.540 8.540 8.457 0.083 RESID 43 (I): N 115.669 115.669 119.605 -3.936 RESID 43 (I): HA 5.065 5.065 4.456 0.609 RESID 43 (I): C 174.535 174.535 174.931 -0.396 RESID 43 (I): CA 60.044 60.044 60.301 -0.258 RESID 43 (I): CB 40.355 40.355 39.320 1.035 RESID 43 (I): H 8.637 8.637 7.795 0.842 RESID 44 (I): N 120.215 120.215 122.908 -2.693 RESID 44 (I): HA 5.286 5.286 4.928 0.358 RESID 44 (I): C 174.033 174.033 177.315 -3.282 RESID 44 (I): CA 59.656 59.656 59.061 0.595 RESID 44 (I): CB 42.330 42.330 41.572 0.758 RESID 44 (I): H 8.687 8.687 7.717 0.970 RESID 45 (C): N 126.257 126.257 125.193 1.064 RESID 45 (C): HA 3.752 3.752 3.837 -0.085 RESID 45 (C): C 174.946 174.946 175.853 -0.907 RESID 45 (C): CA 55.066 55.066 59.055 -3.989 RESID 45 (C): CB 38.611 38.611 23.758 14.853 RESID 45 (C): H 7.993 7.993 8.871 -0.878 RESID 46 (L): N 132.514 132.514 122.139 10.375 RESID 46 (L): HA 4.416 4.416 3.943 0.473 RESID 46 (L): C 172.195 172.195 177.598 -5.403 RESID 46 (L): CA 54.344 54.344 57.256 -2.912 RESID 46 (L): CB 44.204 44.204 41.873 2.331 RESID 46 (L): H 8.826 8.826 8.133 0.693 RESID 47 (K): N 115.254 115.254 118.536 -3.282 RESID 47 (K): HA 3.988 3.988 4.275 -0.287 RESID 47 (K): C 173.781 173.781 176.209 -2.428 RESID 47 (K): CA 57.983 57.983 55.311 2.672 RESID 47 (K): CB 31.208 31.208 32.362 -1.154 RESID 47 (K): H 7.949 7.949 8.295 -0.346 RESID 48 (N): N 115.283 115.283 126.348 -11.065 RESID 48 (N): HA 4.536 4.536 4.462 0.074 RESID 48 (N): CA 53.540 53.540 53.804 -0.264 RESID 48 (N): CB 36.372 36.372 37.317 -0.945 RESID 48 (N): H 8.432 8.432 9.202 -0.770 RESID 49 (S): N 110.595 110.595 106.100 4.495 RESID 49 (S): HA 3.969 3.969 4.007 -0.038 RESID 49 (S): CA 59.790 59.790 60.242 -0.452 RESID 49 (S): CB 60.870 60.870 61.681 -0.811 RESID 49 (S): H 8.457 8.457 8.278 0.179 RESID 50 (V): N 117.680 117.680 116.492 1.188 RESID 50 (V): HA 4.333 4.333 4.207 0.126 RESID 50 (V): C 175.347 175.347 174.833 0.514 RESID 50 (V): CA 59.884 59.884 59.207 0.677 RESID 50 (V): CB 34.837 34.837 35.559 -0.722 RESID 50 (V): H 6.840 6.840 7.345 -0.505 RESID 51 (W): N 123.510 123.510 121.382 2.128 RESID 51 (W): HA 5.322 5.322 5.093 0.229 RESID 51 (W): C 170.736 170.736 178.406 -7.670 RESID 51 (W): CA 55.937 55.937 58.314 -2.377 RESID 51 (W): CB 30.791 30.791 29.584 1.207 RESID 51 (W): H 8.310 8.310 8.535 -0.225 RESID 52 (T): N 115.962 115.962 111.303 4.659 RESID 52 (T): HA 4.656 4.656 4.120 0.536 RESID 52 (T): C 175.780 175.780 174.634 1.146 RESID 52 (T): CA 61.376 61.376 63.785 -2.409 RESID 52 (T): CB 70.723 70.723 69.193 1.530 RESID 52 (T): H 9.026 9.026 8.162 0.864 RESID 53 (G): N 108.521 108.521 108.066 0.455 RESID 53 (G): C 174.881 174.881 173.981 0.900 RESID 53 (G): CA 45.344 45.344 44.631 0.713 RESID 53 (G): H 8.292 8.292 7.784 0.508 RESID 54 (A): N 121.857 121.857 124.043 -2.186 RESID 54 (A): HA 4.153 4.153 4.011 0.142 RESID 54 (A): C 172.786 172.786 177.347 -4.561 RESID 54 (A): CA 51.697 51.697 53.079 -1.382 RESID 54 (A): CB 19.714 19.714 18.756 0.958 RESID 54 (A): H 8.443 8.443 8.414 0.029 RESID 55 (K): N 118.318 118.318 119.916 -1.598 RESID 55 (K): HA 3.744 3.744 4.120 -0.376 RESID 55 (K): C 172.519 172.519 176.518 -3.999 RESID 55 (K): CA 57.944 57.944 56.389 1.555 RESID 55 (K): CB 32.632 32.632 32.765 -0.133 RESID 55 (K): H 7.612 7.612 7.622 -0.010 RESID 56 (D): N 119.214 119.214 119.603 -0.389 RESID 56 (D): HA 4.117 4.117 4.571 -0.454 RESID 56 (D): C 173.700 173.700 176.134 -2.434 RESID 56 (D): CA 55.384 55.384 55.752 -0.368 RESID 56 (D): CB 39.170 39.170 39.247 -0.077 RESID 56 (D): H 8.555 8.555 8.845 -0.290 RESID 57 (R): N 116.006 116.006 117.250 -1.244 RESID 57 (R): HA 3.880 3.880 4.179 -0.299 RESID 57 (R): C 171.638 171.638 175.809 -4.171 RESID 57 (R): CA 55.927 55.927 57.965 -2.038 RESID 57 (R): CB 32.157 32.157 30.664 1.493 RESID 57 (R): H 7.352 7.352 8.168 -0.816 RESID 58 (C): N 115.000 115.000 114.634 0.366 RESID 58 (C): HA 5.574 5.574 4.485 1.089 RESID 58 (C): C 175.576 175.576 173.127 2.449 RESID 58 (C): CA 52.852 52.852 57.625 -4.773 RESID 58 (C): CB 43.576 43.576 28.199 15.377 RESID 58 (C): H 7.587 7.587 7.788 -0.201 RESID 59 (R): N 123.440 123.440 121.929 1.511 RESID 59 (R): HA 4.760 4.760 4.614 0.146 RESID 59 (R): C 173.566 173.566 174.738 -1.172 RESID 59 (R): CA 54.239 54.239 54.714 -0.475 RESID 59 (R): CB 32.802 32.802 33.958 -1.156 RESID 59 (R): H 8.984 8.984 8.310 0.674 RESID 60 (R): N 125.644 125.644 124.775 0.869 RESID 60 (R): HA 3.651 3.651 5.356 -1.705 RESID 60 (R): C 172.119 172.119 175.427 -3.308 RESID 60 (R): CA 58.298 58.298 54.364 3.934 RESID 60 (R): CB 31.268 31.268 31.988 -0.720 RESID 60 (R): H 9.163 9.163 8.622 0.541 RESID 61 (K): N 124.217 124.217 121.656 2.561 RESID 61 (K): HA 4.117 4.117 4.387 -0.270 RESID 61 (K): C 173.791 173.791 175.662 -1.871 RESID 61 (K): CA 57.198 57.198 55.540 1.658 RESID 61 (K): CB 35.214 35.214 34.098 1.116 RESID 61 (K): H 8.601 8.601 8.214 0.387 RESID 62 (S): N 114.120 114.120 115.938 -1.818 RESID 62 (S): HA 4.765 4.765 4.388 0.377 RESID 62 (S): C 175.019 175.019 174.300 0.719 RESID 62 (S): CA 58.227 58.227 58.369 -0.142 RESID 62 (S): CB 65.387 65.387 63.917 1.470 RESID 62 (S): H 8.494 8.494 8.405 0.089 RESID 63 (C): N 122.858 122.858 123.774 -0.916 RESID 63 (C): HA 4.068 4.068 4.498 -0.430 RESID 63 (C): C 176.076 176.076 174.062 2.014 RESID 63 (C): CA 61.267 61.267 58.721 2.546 RESID 63 (C): CB 40.768 40.768 28.345 12.424 RESID 63 (C): H 8.359 8.359 8.738 -0.379 RESID 64 (R): N 118.145 118.145 122.319 -4.174 RESID 64 (R): HA 4.166 4.166 4.747 -0.581 RESID 64 (R): C 173.077 173.077 173.942 -0.865 RESID 64 (R): CA 55.980 55.980 54.914 1.065 RESID 64 (R): CB 30.459 30.459 33.441 -2.982 RESID 64 (R): H 8.496 8.496 8.514 -0.018 RESID 65 (N): N 122.302 122.302 118.517 3.785 RESID 65 (N): HA 4.734 4.734 5.198 -0.464 RESID 65 (N): C 175.117 175.117 174.088 1.029 RESID 65 (N): CA 52.112 52.112 51.401 0.710 RESID 65 (N): CB 38.367 38.367 38.661 -0.294 RESID 65 (N): H 8.691 8.691 8.736 -0.045 RESID 67 (P): HA 4.483 4.483 4.290 0.193 RESID 67 (P): C 172.228 172.228 176.246 -4.018 RESID 67 (P): CA 61.666 61.666 63.596 -1.930 RESID 67 (P): CB 32.487 32.487 31.868 0.619 RESID 68 (D): N 118.184 118.184 122.115 -3.931 RESID 68 (D): HA 4.642 4.642 4.322 0.320 RESID 68 (D): C 173.951 173.951 174.672 -0.721 RESID 68 (D): CA 53.179 53.179 54.549 -1.370 RESID 68 (D): CB 40.499 40.499 41.384 -0.885 RESID 68 (D): H 8.201 8.201 7.763 0.438 RESID 69 (P): HA 4.236 4.236 4.462 -0.226 RESID 69 (P): C 172.350 172.350 178.140 -5.790 RESID 69 (P): CA 61.911 61.911 62.580 -0.669 RESID 69 (P): CB 31.235 31.235 32.550 -1.315 RESID 70 (V): N 125.745 125.745 121.682 4.063 RESID 70 (V): HA 3.659 3.659 3.725 -0.066 RESID 70 (V): C 171.231 171.231 177.039 -5.808 RESID 70 (V): CA 64.664 64.664 64.790 -0.126 RESID 70 (V): CB 30.851 30.851 31.649 -0.798 RESID 70 (V): H 8.251 8.251 8.726 -0.475 RESID 71 (N): N 119.702 119.702 115.636 4.066 RESID 71 (N): HA 4.001 4.001 4.771 -0.770 RESID 71 (N): C 176.167 176.167 175.283 0.884 RESID 71 (N): CA 55.520 55.520 52.777 2.743 RESID 71 (N): CB 36.242 36.242 38.604 -2.362 RESID 71 (N): H 8.994 8.994 8.017 0.977 RESID 72 (G): N 104.254 104.254 108.320 -4.066 RESID 72 (G): C 177.732 177.732 174.697 3.035 RESID 72 (G): CA 47.098 47.098 46.136 0.962 RESID 72 (G): H 7.637 7.637 8.327 -0.690 RESID 73 (M): N 116.529 116.529 117.695 -1.166 RESID 73 (M): HA 4.887 4.887 4.309 0.578 RESID 73 (M): C 175.128 175.128 175.117 0.011 RESID 73 (M): CA 54.890 54.890 54.893 -0.003 RESID 73 (M): CB 36.837 36.837 32.798 4.039 RESID 73 (M): H 8.819 8.819 7.682 1.137 RESID 74 (V): N 122.511 122.511 120.574 1.937 RESID 74 (V): HA 4.603 4.603 4.379 0.224 RESID 74 (V): C 176.573 176.573 174.921 1.652 RESID 74 (V): CA 59.009 59.009 60.097 -1.088 RESID 74 (V): CB 34.502 34.502 32.585 1.917 RESID 74 (V): H 8.796 8.796 7.420 1.376 RESID 75 (H): N 125.200 125.200 128.515 -3.315 RESID 75 (H): HA 4.714 4.714 4.733 -0.019 RESID 75 (H): C 175.500 175.500 173.535 1.965 RESID 75 (H): CA 53.685 53.685 55.224 -1.539 RESID 75 (H): CB 29.008 29.008 31.675 -2.667 RESID 75 (H): H 8.977 8.977 8.314 0.663 RESID 76 (V): N 127.456 127.456 125.581 1.875 RESID 76 (V): HA 4.172 4.172 4.236 -0.064 RESID 76 (V): C 173.257 173.257 175.273 -2.016 RESID 76 (V): CA 62.198 62.198 60.909 1.289 RESID 76 (V): CB 31.340 31.340 32.697 -1.357 RESID 76 (V): H 8.926 8.926 8.633 0.293 RESID 77 (I): N 126.756 126.756 129.617 -2.861 RESID 77 (I): HA 4.151 4.151 3.902 0.249 RESID 77 (I): C 172.744 172.744 177.299 -4.555 RESID 77 (I): CA 62.934 62.934 63.917 -0.983 RESID 77 (I): CB 39.172 39.172 38.158 1.014 RESID 77 (I): H 7.978 7.978 8.257 -0.279 RESID 78 (K): N 123.427 123.427 119.043 4.384 RESID 78 (K): HA 4.577 4.577 4.393 0.184 RESID 78 (K): C 172.800 172.800 177.073 -4.273 RESID 78 (K): CA 55.383 55.383 55.773 -0.390 RESID 78 (K): CB 32.852 32.852 32.664 0.188 RESID 78 (K): H 9.415 9.415 8.264 1.151 RESID 79 (G): N 108.777 108.777 107.029 1.748 RESID 79 (G): C 176.221 176.221 174.000 2.221 RESID 79 (G): CA 44.882 44.882 45.124 -0.242 RESID 79 (G): H 7.857 7.857 8.342 -0.485 RESID 80 (I): N 109.131 109.131 117.195 -8.064 RESID 80 (I): HA 4.958 4.958 4.105 0.853 RESID 80 (I): C 174.883 174.883 174.934 -0.051 RESID 80 (I): CA 60.657 60.657 61.721 -1.064 RESID 80 (I): CB 38.711 38.711 37.325 1.386 RESID 80 (I): H 8.076 8.076 8.212 -0.136 RESID 81 (Q): N 116.732 116.732 121.663 -4.931 RESID 81 (Q): HA 4.666 4.666 4.518 0.148 RESID 81 (Q): C 172.989 172.989 173.946 -0.957 RESID 81 (Q): CA 55.501 55.501 54.511 0.990 RESID 81 (Q): CB 30.674 30.674 31.791 -1.117 RESID 81 (Q): H 7.682 7.682 7.808 -0.126 RESID 82 (F): N 119.773 119.773 121.619 -1.846 RESID 82 (F): HA 3.880 3.880 3.969 -0.089 RESID 82 (F): C 173.680 173.680 176.082 -2.402 RESID 82 (F): CA 58.685 58.685 58.937 -0.252 RESID 82 (F): CB 40.119 40.119 39.051 1.068 RESID 82 (F): H 8.615 8.615 8.727 -0.112 RESID 83 (G): N 119.507 119.507 115.296 4.211 RESID 83 (G): C 174.662 174.662 174.340 0.322 RESID 83 (G): CA 44.491 44.491 44.725 -0.234 RESID 83 (G): H 9.086 9.086 8.477 0.609 RESID 84 (S): N 118.128 118.128 118.245 -0.117 RESID 84 (S): HA 4.415 4.415 4.537 -0.122 RESID 84 (S): C 177.247 177.247 173.494 3.753 RESID 84 (S): CA 60.111 60.111 59.015 1.096 RESID 84 (S): CB 64.281 64.281 64.505 -0.224 RESID 84 (S): H 8.573 8.573 7.772 0.801 RESID 85 (Q): N 119.913 119.913 123.435 -3.522 RESID 85 (Q): HA 5.819 5.819 5.825 -0.006 RESID 85 (Q): C 172.795 172.795 175.069 -2.274 RESID 85 (Q): CA 54.165 54.165 54.237 -0.072 RESID 85 (Q): CB 32.744 32.744 32.256 0.488 RESID 85 (Q): H 8.211 8.211 8.594 -0.383 RESID 86 (I): N 119.724 119.724 119.892 -0.168 RESID 86 (I): HA 4.757 4.757 5.207 -0.450 RESID 86 (I): C 174.969 174.969 173.936 1.033 RESID 86 (I): CA 59.827 59.827 58.512 1.315 RESID 86 (I): CB 40.794 40.794 41.878 -1.084 RESID 86 (I): H 9.215 9.215 9.173 0.042 RESID 87 (K): N 117.135 117.135 120.025 -2.890 RESID 87 (K): HA 5.235 5.235 5.050 0.185 RESID 87 (K): C 174.599 174.599 175.916 -1.317 RESID 87 (K): CA 53.713 53.713 54.572 -0.859 RESID 87 (K): CB 36.827 36.827 34.869 1.958 RESID 87 (K): H 7.600 7.600 8.865 -1.265 RESID 88 (Y): N 119.004 119.004 121.541 -2.537 RESID 88 (Y): HA 5.422 5.422 4.588 0.834 RESID 88 (Y): C 174.407 174.407 175.920 -1.513 RESID 88 (Y): CA 56.935 56.935 57.800 -0.865 RESID 88 (Y): CB 43.959 43.959 39.416 4.543 RESID 88 (Y): H 8.601 8.601 9.356 -0.755 RESID 89 (S): N 113.228 113.228 115.788 -2.560 RESID 89 (S): HA 4.668 4.668 4.578 0.090 RESID 89 (S): C 177.136 177.136 174.361 2.775 RESID 89 (S): CA 57.291 57.291 58.659 -1.368 RESID 89 (S): CB 66.534 66.534 64.176 2.358 RESID 89 (S): H 9.007 9.007 8.028 0.979 RESID 90 (C): N 116.009 116.009 124.348 -8.339 RESID 90 (C): HA 5.421 5.421 4.512 0.909 RESID 90 (C): C 173.812 173.812 174.578 -0.766 RESID 90 (C): CA 53.084 53.084 58.234 -5.150 RESID 90 (C): CB 41.404 41.404 27.464 13.940 RESID 90 (C): H 8.806 8.806 7.957 0.849 RESID 91 (T): N 120.813 120.813 114.881 5.932 RESID 91 (T): HA 3.994 3.994 4.353 -0.359 RESID 91 (T): C 176.445 176.445 175.085 1.360 RESID 91 (T): CA 63.440 63.440 61.355 2.085 RESID 91 (T): CB 69.608 69.608 70.073 -0.465 RESID 91 (T): H 8.737 8.737 6.728 2.009 RESID 92 (K): N 124.963 124.963 122.167 2.796 RESID 92 (K): HA 4.104 4.104 4.156 -0.052 RESID 92 (K): C 172.310 172.310 178.385 -6.075 RESID 92 (K): CA 58.887 58.887 58.689 0.198 RESID 92 (K): CB 32.139 32.139 32.595 -0.456 RESID 92 (K): H 8.325 8.325 8.416 -0.091 RESID 93 (G): N 113.608 113.608 107.878 5.730 RESID 93 (G): C 175.127 175.127 173.145 1.982 RESID 93 (G): CA 44.711 44.711 44.358 0.353 RESID 93 (G): H 8.827 8.827 8.201 0.626 RESID 94 (Y): N 119.900 119.900 120.456 -0.556 RESID 94 (Y): HA 4.642 4.642 4.826 -0.184 RESID 94 (Y): C 174.548 174.548 173.261 1.287 RESID 94 (Y): CA 57.158 57.158 56.069 1.089 RESID 94 (Y): CB 40.194 40.194 39.798 0.396 RESID 94 (Y): H 8.281 8.281 7.658 0.623 RESID 95 (R): N 122.431 122.431 119.330 3.101 RESID 95 (R): HA 4.528 4.528 4.079 0.449 RESID 95 (R): C 175.179 175.179 173.610 1.569 RESID 95 (R): CA 54.553 54.553 54.212 0.341 RESID 95 (R): CB 32.201 32.201 32.976 -0.775 RESID 95 (R): H 9.608 9.608 8.179 1.429 RESID 96 (L): N 125.652 125.652 123.412 2.240 RESID 96 (L): HA 4.662 4.662 4.879 -0.217 RESID 96 (L): C 172.420 172.420 176.921 -4.501 RESID 96 (L): CA 56.503 56.503 54.027 2.476 RESID 96 (L): CB 42.806 42.806 43.663 -0.856 RESID 96 (L): H 8.231 8.231 8.263 -0.032 RESID 97 (I): N 131.597 131.597 124.783 6.814 RESID 97 (I): HA 4.240 4.240 3.951 0.289 RESID 97 (I): C 174.158 174.158 176.810 -2.652 RESID 97 (I): CA 61.169 61.169 62.563 -1.394 RESID 97 (I): CB 37.803 37.803 37.656 0.147 RESID 97 (I): H 9.661 9.661 8.275 1.386 RESID 98 (G): N 116.731 116.731 106.172 10.559 RESID 98 (G): C 176.923 176.923 173.794 3.129 RESID 98 (G): CA 43.064 43.064 43.927 -0.863 RESID 98 (G): H 8.465 8.465 7.512 0.953 RESID 99 (S): N 116.632 116.632 117.681 -1.049 RESID 99 (S): HA 4.509 4.509 4.412 0.097 RESID 99 (S): C 175.013 175.013 174.788 0.225 RESID 99 (S): CA 58.328 58.328 59.057 -0.729 RESID 99 (S): CB 63.996 63.996 62.940 1.056 RESID 99 (S): H 8.759 8.759 8.558 0.201 RESID 100 (S): N 116.696 116.696 119.864 -3.168 RESID 100 (S): HA 4.447 4.447 4.409 0.038 RESID 100 (S): C 175.403 175.403 174.937 0.466 RESID 100 (S): CA 59.209 59.209 61.050 -1.841 RESID 100 (S): CB 64.035 64.035 63.570 0.465 RESID 100 (S): H 8.617 8.617 8.554 0.063 RESID 101 (S): N 115.247 115.247 114.486 0.761 RESID 101 (S): HA 5.346 5.346 5.312 0.034 RESID 101 (S): C 176.888 176.888 173.419 3.469 RESID 101 (S): CA 57.021 57.021 57.158 -0.137 RESID 101 (S): CB 66.391 66.391 66.045 0.346 RESID 101 (S): H 7.952 7.952 7.627 0.325 RESID 102 (A): N 121.438 121.438 125.080 -3.642 RESID 102 (A): HA 5.087 5.087 5.261 -0.174 RESID 102 (A): C 173.807 173.807 175.987 -2.180 RESID 102 (A): CA 51.823 51.823 50.299 1.524 RESID 102 (A): CB 24.071 24.071 22.679 1.392 RESID 102 (A): H 8.286 8.286 9.135 -0.849 RESID 103 (T): N 118.007 118.007 118.976 -0.969 RESID 103 (T): HA 5.560 5.560 5.487 0.073 RESID 103 (T): C 176.159 176.159 173.778 2.381 RESID 103 (T): CA 61.342 61.342 61.347 -0.005 RESID 103 (T): CB 71.171 71.171 71.315 -0.144 RESID 103 (T): H 9.636 9.636 9.806 -0.170 RESID 104 (C): N 127.602 127.602 128.902 -1.300 RESID 104 (C): HA 4.366 4.366 5.171 -0.805 RESID 104 (C): C 174.892 174.892 174.217 0.675 RESID 104 (C): CA 55.479 55.479 57.209 -1.730 RESID 104 (C): CB 39.185 39.185 26.298 12.887 RESID 104 (C): H 8.338 8.338 8.875 -0.537 RESID 105 (I): N 126.775 126.775 125.135 1.640 RESID 105 (I): HA 4.909 4.909 5.093 -0.184 RESID 105 (I): C 174.390 174.390 173.787 0.603 RESID 105 (I): CA 60.221 60.221 58.709 1.512 RESID 105 (I): CB 42.522 42.522 41.450 1.072 RESID 105 (I): H 9.375 9.375 9.299 0.076 RESID 106 (I): N 118.256 118.256 122.997 -4.741 RESID 106 (I): HA 4.070 4.070 4.102 -0.032 RESID 106 (I): C 172.560 172.560 176.765 -4.205 RESID 106 (I): CA 61.889 61.889 60.000 1.889 RESID 106 (I): CB 39.685 39.685 36.422 3.263 RESID 106 (I): H 8.041 8.041 8.311 -0.270 RESID 107 (S): N 120.167 120.167 124.509 -4.342 RESID 107 (S): HA 4.376 4.376 4.232 0.144 RESID 107 (S): C 174.594 174.594 175.063 -0.469 RESID 107 (S): CA 57.111 57.111 60.531 -3.420 RESID 107 (S): CB 63.835 63.835 64.016 -0.181 RESID 107 (S): H 8.013 8.013 8.805 -0.792 RESID 108 (G): N 119.089 119.089 107.938 11.151 RESID 108 (G): C 174.665 174.665 173.938 0.727 RESID 108 (G): CA 47.488 47.488 45.522 1.966 RESID 108 (G): H 9.116 9.116 7.657 1.459 RESID 109 (D): N 127.143 127.143 121.206 5.937 RESID 109 (D): HA 4.761 4.761 4.494 0.267 RESID 109 (D): C 173.724 173.724 176.661 -2.937 RESID 109 (D): CA 53.723 53.723 55.775 -2.052 RESID 109 (D): CB 41.232 41.232 40.428 0.804 RESID 109 (D): H 8.845 8.845 8.466 0.379 RESID 110 (T): N 115.044 115.044 111.012 4.032 RESID 110 (T): HA 4.663 4.663 4.491 0.172 RESID 110 (T): C 175.636 175.636 172.460 3.176 RESID 110 (T): CA 58.612 58.612 60.074 -1.462 RESID 110 (T): CB 71.146 71.146 70.415 0.731 RESID 110 (T): H 8.134 8.134 7.289 0.845 RESID 111 (V): N 115.728 115.728 118.574 -2.846 RESID 111 (V): HA 5.315 5.315 4.784 0.531 RESID 111 (V): C 174.752 174.752 174.572 0.180 RESID 111 (V): CA 58.641 58.641 60.380 -1.739 RESID 111 (V): CB 33.824 33.824 32.765 1.059 RESID 111 (V): H 8.310 8.310 8.314 -0.004 RESID 112 (I): N 117.116 117.116 118.993 -1.877 RESID 112 (I): HA 4.506 4.506 4.698 -0.192 RESID 112 (I): C 174.637 174.637 174.380 0.257 RESID 112 (I): CA 59.495 59.495 59.000 0.495 RESID 112 (I): CB 43.191 43.191 41.817 1.374 RESID 112 (I): H 8.945 8.945 8.655 0.290 RESID 113 (W): N 121.755 121.755 121.327 0.428 RESID 113 (W): HA 5.107 5.107 5.207 -0.100 RESID 113 (W): C 170.413 170.413 177.036 -6.623 RESID 113 (W): CA 56.377 56.377 56.301 0.076 RESID 113 (W): CB 30.296 30.296 31.362 -1.066 RESID 113 (W): H 7.567 7.567 8.658 -1.091 RESID 114 (D): N 123.286 123.286 119.559 3.727 RESID 114 (D): HA 4.207 4.207 4.469 -0.262 RESID 114 (D): C 174.083 174.083 176.426 -2.343 RESID 114 (D): CA 55.401 55.401 54.791 0.610 RESID 114 (D): CB 40.149 40.149 41.123 -0.974 RESID 114 (D): H 9.451 9.451 8.612 0.839 RESID 115 (Q): N 116.139 116.139 118.886 -2.747 RESID 115 (Q): HA 4.745 4.745 4.108 0.637 RESID 115 (Q): C 173.639 173.639 176.415 -2.776 RESID 115 (Q): CA 53.183 53.183 56.755 -3.572 RESID 115 (Q): CB 32.323 32.323 28.933 3.390 RESID 115 (Q): H 7.305 7.305 7.805 -0.500 RESID 116 (E): N 120.881 120.881 127.179 -6.298 RESID 116 (E): HA 4.330 4.330 4.197 0.133 RESID 116 (E): C 173.578 173.578 176.935 -3.357 RESID 116 (E): CA 55.157 55.157 58.164 -3.007 RESID 116 (E): CB 30.215 30.215 30.312 -0.097 RESID 116 (E): H 8.615 8.615 8.727 -0.112 RESID 117 (T): N 119.889 119.889 109.518 10.371 RESID 117 (T): HA 3.609 3.609 4.286 -0.677 RESID 117 (T): C 176.699 176.699 171.497 5.202 RESID 117 (T): CA 61.757 61.757 60.724 1.033 RESID 117 (T): CB 69.799 69.799 69.748 0.051 RESID 117 (T): H 8.075 8.075 7.436 0.639 RESID 118 (P): HA 4.532 4.532 4.543 -0.011 RESID 118 (P): C 175.300 175.300 175.597 -0.297 RESID 118 (P): CA 62.360 62.360 62.409 -0.049 RESID 118 (P): CB 32.888 32.888 31.664 1.224 RESID 119 (I): N 114.729 114.729 124.249 -9.520 RESID 119 (I): HA 4.287 4.287 4.307 -0.020 RESID 119 (I): C 174.748 174.748 174.953 -0.205 RESID 119 (I): CA 59.242 59.242 60.197 -0.955 RESID 119 (I): CB 41.184 41.184 40.431 0.753 RESID 119 (I): H 7.874 7.874 8.182 -0.308 RESID 120 (C): N 123.444 123.444 128.280 -4.836 RESID 120 (C): HA 5.550 5.550 4.920 0.630 RESID 120 (C): C 175.583 175.583 175.539 0.044 RESID 120 (C): CA 53.694 53.694 58.752 -5.058 RESID 120 (C): CB 41.450 41.450 27.649 13.801 RESID 120 (C): H 8.583 8.583 8.963 -0.380 RESID 121 (D): N 124.459 124.459 126.158 -1.699 RESID 121 (D): HA 5.307 5.307 4.472 0.835 RESID 121 (D): C 174.495 174.495 176.446 -1.951 RESID 121 (D): CA 52.217 52.217 55.041 -2.824 RESID 121 (D): CB 44.403 44.403 41.397 3.006 RESID 121 (D): H 9.309 9.309 9.047 0.262 N HA C CA CB H RESID 3 (N): 3.873 0.819 0.850 -0.723 1.558 0.112 RESID 4 (A): 3.988 -0.216 -2.052 -0.589 -0.887 0.014 RESID 5 (P): ----- -0.784 -3.565 -1.114 -0.414 ----- RESID 6 (E): 4.547 -0.303 -1.882 0.871 -1.219 0.240 RESID 7 (W): 0.938 -0.819 -0.629 2.793 -0.794 0.104 RESID 8 (L): -6.013 0.219 ----- -0.044 -0.568 0.044 RESID 9 (P): ----- 0.000 -4.214 -0.667 -0.208 ----- RESID 10 (F): -9.903 -0.743 -0.665 -3.645 2.820 -1.817 RESID 11 (A): 2.261 -0.288 0.112 1.326 2.579 -0.869 RESID 12 (R): -1.417 -0.006 5.383 ----- 1.368 1.279 RESID 13 (P): ----- -0.946 -6.022 -0.710 -1.121 ----- RESID 14 (T): -0.009 -0.295 -0.615 -0.610 -0.728 -0.139 RESID 15 (Q): 0.921 0.065 -1.936 -2.547 2.553 -0.027 RESID 16 (L): 3.509 0.095 -6.130 -2.048 0.393 0.578 RESID 17 (T): 4.368 0.926 0.296 -4.750 1.413 0.442 RESID 18 (D): 4.738 -0.046 -2.078 -1.305 -2.131 0.878 RESID 19 (E): 1.080 -0.546 -1.795 0.688 0.329 0.687 RESID 20 (F): -2.358 0.400 -1.561 -4.618 0.892 0.027 RESID 21 (E): -2.594 0.231 -0.825 -1.620 0.542 -1.235 RESID 22 (F): -4.272 -0.006 3.291 -0.535 -0.464 0.514 RESID 23 (P): ----- 0.106 -4.706 -0.316 0.416 ----- RESID 24 (I): 3.025 -0.323 -5.604 2.248 -0.478 -0.039 RESID 25 (G): 0.878 ----- 0.814 -0.642 ----- 0.501 RESID 26 (T): 0.242 -0.734 3.345 4.033 -1.094 0.276 RESID 27 (Y): 0.065 0.757 -2.121 -1.897 1.172 -0.335 RESID 28 (L): -3.211 0.078 -4.152 0.009 1.770 0.704 RESID 29 (N): -1.134 0.078 0.916 1.305 0.130 -0.494 RESID 30 (Y): 2.734 0.093 -0.072 -0.019 4.203 1.317 RESID 31 (E): -7.900 0.114 -0.945 -1.762 -0.581 0.106 RESID 32 (C): -0.571 -0.122 -1.826 -4.053 8.099 1.001 RESID 33 (R): 1.013 ----- 2.281 1.131 -1.363 -0.595 RESID 34 (P): ----- 0.163 ----- 0.813 -0.384 ----- RESID 35 (G): 3.010 ----- 4.380 -1.055 ----- -0.068 RESID 36 (Y): -2.681 -0.255 -2.535 1.619 1.348 0.591 RESID 37 (S): -3.494 0.569 0.077 -4.415 2.330 0.584 RESID 38 (G): 3.051 ----- 2.629 0.823 ----- 0.290 RESID 39 (R): 5.968 0.082 1.903 2.524 -2.119 -0.033 RESID 40 (P): ----- 0.342 -1.487 1.163 0.436 ----- RESID 41 (F): -2.335 0.391 1.551 -0.765 -0.688 -0.065 RESID 42 (S): -2.833 0.830 0.660 -2.125 2.266 0.083 RESID 43 (I): -3.936 0.609 -0.396 -0.258 1.035 0.842 RESID 44 (I): -2.693 0.358 -3.282 0.595 0.758 0.970 RESID 45 (C): 1.064 -0.085 -0.907 -3.989 14.853 -0.878 RESID 46 (L): 10.375 0.473 -5.403 -2.912 2.331 0.693 RESID 47 (K): -3.282 -0.287 -2.428 2.672 -1.154 -0.346 RESID 48 (N): -11.065 0.074 ----- -0.264 -0.945 -0.770 RESID 49 (S): 4.495 -0.038 ----- -0.452 -0.811 0.179 RESID 50 (V): 1.188 0.126 0.514 0.677 -0.722 -0.505 RESID 51 (W): 2.128 0.229 -7.670 -2.377 1.207 -0.225 RESID 52 (T): 4.659 0.536 1.146 -2.409 1.530 0.864 RESID 53 (G): 0.455 ----- 0.900 0.713 ----- 0.508 RESID 54 (A): -2.186 0.142 -4.561 -1.382 0.958 0.029 RESID 55 (K): -1.598 -0.376 -3.999 1.555 -0.133 -0.010 RESID 56 (D): -0.389 -0.454 -2.434 -0.368 -0.077 -0.290 RESID 57 (R): -1.244 -0.299 -4.171 -2.038 1.493 -0.816 RESID 58 (C): 0.366 1.089 2.449 -4.773 15.377 -0.201 RESID 59 (R): 1.511 0.146 -1.172 -0.475 -1.156 0.674 RESID 60 (R): 0.869 -1.705 -3.308 3.934 -0.720 0.541 RESID 61 (K): 2.561 -0.270 -1.871 1.658 1.116 0.387 RESID 62 (S): -1.818 0.377 0.719 -0.142 1.470 0.089 RESID 63 (C): -0.916 -0.430 2.014 2.546 12.424 -0.379 RESID 64 (R): -4.174 -0.581 -0.865 1.065 -2.982 -0.018 RESID 65 (N): 3.785 -0.464 1.029 0.710 -0.294 -0.045 RESID 67 (P): ----- 0.193 -4.018 -1.930 0.619 ----- RESID 68 (D): -3.931 0.320 -0.721 -1.370 -0.885 0.438 RESID 69 (P): ----- -0.226 -5.790 -0.669 -1.315 ----- RESID 70 (V): 4.063 -0.066 -5.808 -0.126 -0.798 -0.475 RESID 71 (N): 4.066 -0.770 0.884 2.743 -2.362 0.977 RESID 72 (G): -4.066 ----- 3.035 0.962 ----- -0.690 RESID 73 (M): -1.166 0.578 0.011 -0.003 4.039 1.137 RESID 74 (V): 1.937 0.224 1.652 -1.088 1.917 1.376 RESID 75 (H): -3.315 -0.019 1.965 -1.539 -2.667 0.663 RESID 76 (V): 1.875 -0.064 -2.016 1.289 -1.357 0.293 RESID 77 (I): -2.861 0.249 -4.555 -0.983 1.014 -0.279 RESID 78 (K): 4.384 0.184 -4.273 -0.390 0.188 1.151 RESID 79 (G): 1.748 ----- 2.221 -0.242 ----- -0.485 RESID 80 (I): -8.064 0.853 -0.051 -1.064 1.386 -0.136 RESID 81 (Q): -4.931 0.148 -0.957 0.990 -1.117 -0.126 RESID 82 (F): -1.846 -0.089 -2.402 -0.252 1.068 -0.112 RESID 83 (G): 4.211 ----- 0.322 -0.234 ----- 0.609 RESID 84 (S): -0.117 -0.122 3.753 1.096 -0.224 0.801 RESID 85 (Q): -3.522 -0.006 -2.274 -0.072 0.488 -0.383 RESID 86 (I): -0.168 -0.450 1.033 1.315 -1.084 0.042 RESID 87 (K): -2.890 0.185 -1.317 -0.859 1.958 -1.265 RESID 88 (Y): -2.537 0.834 -1.513 -0.865 4.543 -0.755 RESID 89 (S): -2.560 0.090 2.775 -1.368 2.358 0.979 RESID 90 (C): -8.339 0.909 -0.766 -5.150 13.940 0.849 RESID 91 (T): 5.932 -0.359 1.360 2.085 -0.465 2.009 RESID 92 (K): 2.796 -0.052 -6.075 0.198 -0.456 -0.091 RESID 93 (G): 5.730 ----- 1.982 0.353 ----- 0.626 RESID 94 (Y): -0.556 -0.184 1.287 1.089 0.396 0.623 RESID 95 (R): 3.101 0.449 1.569 0.341 -0.775 1.429 RESID 96 (L): 2.240 -0.217 -4.501 2.476 -0.856 -0.032 RESID 97 (I): 6.814 0.289 -2.652 -1.394 0.147 1.386 RESID 98 (G): 10.559 ----- 3.129 -0.863 ----- 0.953 RESID 99 (S): -1.049 0.097 0.225 -0.729 1.056 0.201 RESID 100 (S): -3.168 0.038 0.466 -1.841 0.465 0.063 RESID 101 (S): 0.761 0.034 3.469 -0.137 0.346 0.325 RESID 102 (A): -3.642 -0.174 -2.180 1.524 1.392 -0.849 RESID 103 (T): -0.969 0.073 2.381 -0.005 -0.144 -0.170 RESID 104 (C): -1.300 -0.805 0.675 -1.730 12.887 -0.537 RESID 105 (I): 1.640 -0.184 0.603 1.512 1.072 0.076 RESID 106 (I): -4.741 -0.032 -4.205 1.889 3.263 -0.270 RESID 107 (S): -4.342 0.144 -0.469 -3.420 -0.181 -0.792 RESID 108 (G): 11.151 ----- 0.727 1.966 ----- 1.459 RESID 109 (D): 5.937 0.267 -2.937 -2.052 0.804 0.379 RESID 110 (T): 4.032 0.172 3.176 -1.462 0.731 0.845 RESID 111 (V): -2.846 0.531 0.180 -1.739 1.059 -0.004 RESID 112 (I): -1.877 -0.192 0.257 0.495 1.374 0.290 RESID 113 (W): 0.428 -0.100 -6.623 0.076 -1.066 -1.091 RESID 114 (D): 3.727 -0.262 -2.343 0.610 -0.974 0.839 RESID 115 (Q): -2.747 0.637 -2.776 -3.572 3.390 -0.500 RESID 116 (E): -6.298 0.133 -3.357 -3.007 -0.097 -0.112 RESID 117 (T): 10.371 -0.677 5.202 1.033 0.051 0.639 RESID 118 (P): ----- -0.011 -0.297 -0.049 1.224 ----- RESID 119 (I): -9.520 -0.020 -0.205 -0.955 0.753 -0.308 RESID 120 (C): -4.836 0.630 0.044 -5.058 13.801 -0.380 RESID 121 (D): -1.699 0.835 -1.951 -2.824 3.006 0.262 DATA CS_STAT_INFO N RMS: 4.212 ppm Count: 110 Average Difference: 0.036 +/- 4.231 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 128 Average Difference: -0.045 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 2.854 ppm Count: 115 Average Difference: 0.839 +/- 2.740 ppm DATA CS_STAT_INFO CA RMS: 1.941 ppm Count: 118 Average Difference: 0.450 +/- 1.896 ppm DATA CS_STAT_INFO CB RMS: 4.025 ppm Count: 109 Average Difference: -1.360 +/- 3.806 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 110 Average Difference: -0.171 +/- 0.669 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 119.243 -1.276 RESID 2 (C): HA 4.527 4.527 4.389 0.138 RESID 2 (C): C 174.023 174.023 175.036 -1.013 RESID 2 (C): CA 58.972 58.972 61.006 -2.034 RESID 2 (C): CB 45.059 45.059 27.605 17.454 RESID 2 (C): H 9.327 9.327 8.239 1.088 RESID 3 (N): N 119.722 119.722 113.835 5.887 RESID 3 (N): HA 5.249 5.249 4.447 0.802 RESID 3 (N): C 175.027 175.027 174.179 0.848 RESID 3 (N): CA 52.513 52.513 53.613 -1.100 RESID 3 (N): CB 39.643 39.643 37.451 2.192 RESID 3 (N): H 8.686 8.686 8.342 0.344 RESID 4 (A): N 122.403 122.403 118.320 4.083 RESID 4 (A): HA 4.429 4.429 4.703 -0.274 RESID 4 (A): C 173.517 173.517 175.729 -2.212 RESID 4 (A): CA 51.813 51.813 52.212 -0.399 RESID 4 (A): CB 16.987 16.987 18.172 -1.185 RESID 4 (A): H 8.401 8.401 8.185 0.216 RESID 5 (P): HA 3.908 3.908 4.743 -0.835 RESID 5 (P): C 172.806 172.806 176.812 -4.006 RESID 5 (P): CA 62.451 62.451 63.903 -1.452 RESID 5 (P): CB 31.552 31.552 32.117 -0.565 RESID 6 (E): N 121.296 121.296 114.779 6.517 RESID 6 (E): HA 4.191 4.191 4.435 -0.244 RESID 6 (E): C 172.835 172.835 174.661 -1.826 RESID 6 (E): CA 56.175 56.175 55.804 0.371 RESID 6 (E): CB 29.964 29.964 29.792 0.172 RESID 6 (E): H 8.443 8.443 8.219 0.224 RESID 7 (W): N 124.746 124.746 123.333 1.413 RESID 7 (W): HA 3.932 3.932 4.769 -0.837 RESID 7 (W): C 174.236 174.236 174.976 -0.740 RESID 7 (W): CA 59.912 59.912 57.595 2.317 RESID 7 (W): CB 29.033 29.033 29.800 -0.767 RESID 7 (W): H 8.674 8.674 8.514 0.160 RESID 8 (L): N 125.782 125.782 131.347 -5.565 RESID 8 (L): HA 4.556 4.556 4.581 -0.025 RESID 8 (L): CA 49.965 49.965 50.163 -0.198 RESID 8 (L): CB 42.893 42.893 44.570 -1.677 RESID 8 (L): H 7.922 7.922 8.030 -0.108 RESID 9 (P): HA 3.598 3.598 3.508 0.090 RESID 9 (P): C 172.961 172.961 177.207 -4.246 RESID 9 (P): CA 63.540 63.540 64.674 -1.134 RESID 9 (P): CB 31.437 31.437 31.252 0.185 RESID 10 (F): N 106.863 106.863 115.839 -8.976 RESID 10 (F): HA 3.609 3.609 4.454 -0.845 RESID 10 (F): C 175.535 175.535 175.197 0.338 RESID 10 (F): CA 53.857 53.857 59.233 -5.376 RESID 10 (F): CB 40.775 40.775 38.806 1.970 RESID 10 (F): H 5.588 5.588 7.574 -1.986 RESID 11 (A): N 121.214 121.214 117.430 3.784 RESID 11 (A): HA 5.143 5.143 4.834 0.309 RESID 11 (A): C 175.918 175.918 175.769 0.149 RESID 11 (A): CA 51.868 51.868 50.813 1.055 RESID 11 (A): CB 24.730 24.730 21.489 3.241 RESID 11 (A): H 6.349 6.349 7.270 -0.921 RESID 12 (R): N 117.160 117.160 121.455 -4.295 RESID 12 (R): HA 4.697 4.697 4.701 -0.004 RESID 12 (R): C 178.499 178.499 173.602 4.897 RESID 12 (R): CB 30.865 30.865 30.298 0.567 RESID 12 (R): H 9.219 9.219 8.449 0.770 RESID 13 (P): HA 3.669 3.669 4.461 -0.792 RESID 13 (P): C 171.555 171.555 177.124 -5.569 RESID 13 (P): CA 61.381 61.381 62.401 -1.020 RESID 13 (P): CB 31.548 31.548 31.989 -0.442 RESID 14 (T): N 112.823 112.823 113.152 -0.329 RESID 14 (T): HA 3.905 3.905 4.182 -0.277 RESID 14 (T): C 174.364 174.364 175.586 -1.222 RESID 14 (T): CA 63.180 63.180 63.788 -0.608 RESID 14 (T): CB 68.154 68.154 69.126 -0.972 RESID 14 (T): H 8.062 8.062 8.209 -0.147 RESID 15 (Q): N 119.736 119.736 118.311 1.425 RESID 15 (Q): HA 4.501 4.501 4.407 0.094 RESID 15 (Q): C 174.815 174.815 176.956 -2.141 RESID 15 (Q): CA 54.367 54.367 57.525 -3.158 RESID 15 (Q): CB 31.116 31.116 28.491 2.625 RESID 15 (Q): H 7.758 7.758 7.976 -0.218 RESID 16 (L): N 124.583 124.583 122.005 2.578 RESID 16 (L): HA 4.361 4.361 4.016 0.345 RESID 16 (L): C 172.167 172.167 177.992 -5.825 RESID 16 (L): CA 55.297 55.297 57.872 -2.575 RESID 16 (L): CB 42.034 42.034 41.580 0.454 RESID 16 (L): H 8.458 8.458 7.972 0.486 RESID 17 (T): N 116.730 116.730 112.756 3.974 RESID 17 (T): HA 4.633 4.633 3.749 0.884 RESID 17 (T): C 175.703 175.703 175.120 0.583 RESID 17 (T): CA 60.358 60.358 65.537 -5.179 RESID 17 (T): CB 70.110 70.110 68.470 1.640 RESID 17 (T): H 8.325 8.325 7.927 0.398 RESID 18 (D): N 122.839 122.839 116.997 5.842 RESID 18 (D): HA 4.742 4.742 4.772 -0.030 RESID 18 (D): C 173.642 173.642 175.796 -2.154 RESID 18 (D): CA 53.213 53.213 54.397 -1.184 RESID 18 (D): CB 39.922 39.922 41.782 -1.860 RESID 18 (D): H 8.487 8.487 7.725 0.762 RESID 19 (E): N 120.523 120.523 119.198 1.325 RESID 19 (E): HA 4.073 4.073 4.269 -0.196 RESID 19 (E): C 174.249 174.249 177.909 -3.660 RESID 19 (E): CA 56.150 56.150 56.549 -0.399 RESID 19 (E): CB 29.343 29.343 31.084 -1.741 RESID 19 (E): H 7.931 7.931 7.489 0.442 RESID 20 (F): N 118.500 118.500 113.754 4.746 RESID 20 (F): HA 4.746 4.746 4.218 0.528 RESID 20 (F): C 174.885 174.885 174.164 0.721 RESID 20 (F): CA 57.514 57.514 61.413 -3.899 RESID 20 (F): CB 40.483 40.483 37.899 2.584 RESID 20 (F): H 8.279 8.279 7.745 0.534 RESID 21 (E): N 117.080 117.080 120.200 -3.120 RESID 21 (E): HA 5.010 5.010 4.712 0.298 RESID 21 (E): C 174.900 174.900 174.939 -0.039 RESID 21 (E): CA 54.273 54.273 55.396 -1.123 RESID 21 (E): CB 31.373 31.373 31.094 0.279 RESID 21 (E): H 7.022 7.022 7.587 -0.565 RESID 22 (F): N 119.655 119.655 122.403 -2.748 RESID 22 (F): HA 4.969 4.969 4.953 0.016 RESID 22 (F): C 176.708 176.708 173.502 3.206 RESID 22 (F): CA 54.776 54.776 55.119 -0.343 RESID 22 (F): CB 41.746 41.746 42.466 -0.720 RESID 22 (F): H 8.974 8.974 8.413 0.561 RESID 23 (P): HA 4.588 4.588 4.484 0.104 RESID 23 (P): C 171.163 171.163 176.631 -5.468 RESID 23 (P): CA 62.417 62.417 62.517 -0.100 RESID 23 (P): CB 32.655 32.655 32.305 0.350 RESID 24 (I): N 123.238 123.238 120.805 2.433 RESID 24 (I): HA 3.410 3.410 3.759 -0.349 RESID 24 (I): C 172.283 172.283 177.457 -5.174 RESID 24 (I): CA 64.046 64.046 62.466 1.580 RESID 24 (I): CB 37.449 37.449 37.752 -0.303 RESID 24 (I): H 8.199 8.199 8.445 -0.246 RESID 25 (G): N 115.962 115.962 115.023 0.939 RESID 25 (G): C 174.927 174.927 174.182 0.745 RESID 25 (G): CA 44.423 44.423 45.158 -0.735 RESID 25 (G): H 9.061 9.061 8.643 0.418 RESID 26 (T): N 117.152 117.152 116.760 0.392 RESID 26 (T): HA 4.081 4.081 4.787 -0.706 RESID 26 (T): C 176.723 176.723 173.606 3.117 RESID 26 (T): CA 65.711 65.711 61.500 4.211 RESID 26 (T): CB 70.084 70.084 71.082 -0.998 RESID 26 (T): H 7.704 7.704 7.394 0.310 RESID 27 (Y): N 125.094 125.094 126.247 -1.153 RESID 27 (Y): HA 5.792 5.792 4.910 0.882 RESID 27 (Y): C 173.835 173.835 175.895 -2.060 RESID 27 (Y): CA 55.863 55.863 58.879 -3.016 RESID 27 (Y): CB 40.876 40.876 39.252 1.624 RESID 27 (Y): H 8.542 8.542 8.880 -0.338 RESID 28 (L): N 120.714 120.714 122.667 -1.953 RESID 28 (L): HA 4.784 4.784 4.715 0.069 RESID 28 (L): C 172.808 172.808 175.950 -3.142 RESID 28 (L): CA 53.183 53.183 52.907 0.276 RESID 28 (L): CB 45.938 45.938 45.927 0.011 RESID 28 (L): H 9.000 9.000 8.384 0.616 RESID 29 (N): N 121.617 121.617 120.037 1.580 RESID 29 (N): HA 4.900 4.900 4.752 0.148 RESID 29 (N): C 174.783 174.783 173.767 1.016 RESID 29 (N): CA 54.232 54.232 53.031 1.201 RESID 29 (N): CB 39.191 39.191 39.131 0.060 RESID 29 (N): H 8.544 8.544 8.933 -0.389 RESID 30 (Y): N 126.738 126.738 124.206 2.532 RESID 30 (Y): HA 4.686 4.686 4.600 0.086 RESID 30 (Y): C 174.911 174.911 174.921 -0.010 RESID 30 (Y): CA 56.901 56.901 57.053 -0.152 RESID 30 (Y): CB 44.842 44.842 40.845 3.997 RESID 30 (Y): H 9.324 9.324 7.952 1.372 RESID 31 (E): N 114.116 114.116 122.240 -8.124 RESID 31 (E): HA 4.710 4.710 4.607 0.103 RESID 31 (E): C 173.694 173.694 174.480 -0.786 RESID 31 (E): CA 53.119 53.119 54.831 -1.712 RESID 31 (E): CB 32.626 32.626 33.184 -0.558 RESID 31 (E): H 8.553 8.553 8.352 0.201 RESID 32 (C): N 121.086 121.086 117.627 3.459 RESID 32 (C): HA 5.051 5.051 5.170 -0.119 RESID 32 (C): C 173.553 173.553 175.051 -1.498 RESID 32 (C): CA 54.480 54.480 57.618 -3.138 RESID 32 (C): CB 37.487 37.487 29.373 8.114 RESID 32 (C): H 9.784 9.784 8.511 1.272 RESID 33 (R): N 123.418 123.418 123.232 0.186 RESID 33 (R): C 176.822 176.822 174.893 1.929 RESID 33 (R): CA 56.311 56.311 53.710 2.601 RESID 33 (R): CB 29.343 29.343 30.237 -0.894 RESID 33 (R): H 7.898 7.898 8.669 -0.771 RESID 34 (P): HA 4.380 4.380 4.301 0.079 RESID 34 (P): CA 64.055 64.055 63.222 0.833 RESID 34 (P): CB 31.335 31.335 32.447 -1.112 RESID 35 (G): N 111.039 111.039 108.825 2.214 RESID 35 (G): C 177.546 177.546 173.248 4.298 RESID 35 (G): CA 43.899 43.899 45.101 -1.202 RESID 35 (G): H 8.378 8.378 8.475 -0.097 RESID 36 (Y): N 116.682 116.682 118.114 -1.432 RESID 36 (Y): HA 5.021 5.021 5.511 -0.490 RESID 36 (Y): C 174.005 174.005 176.200 -2.195 RESID 36 (Y): CA 56.495 56.495 55.260 1.235 RESID 36 (Y): CB 40.981 40.981 39.458 1.523 RESID 36 (Y): H 8.175 8.175 7.469 0.706 RESID 37 (S): N 115.855 115.855 119.346 -3.491 RESID 37 (S): HA 4.819 4.819 4.289 0.530 RESID 37 (S): C 175.442 175.442 175.191 0.251 RESID 37 (S): CA 56.534 56.534 61.064 -4.530 RESID 37 (S): CB 65.642 65.642 63.753 1.889 RESID 37 (S): H 9.711 9.711 8.742 0.969 RESID 38 (G): N 113.435 113.435 109.529 3.906 RESID 38 (G): C 175.876 175.876 173.454 2.422 RESID 38 (G): CA 45.268 45.268 44.581 0.687 RESID 38 (G): H 8.288 8.288 8.085 0.203 RESID 39 (R): N 124.199 124.199 119.201 4.998 RESID 39 (R): HA 4.739 4.739 4.632 0.107 RESID 39 (R): C 175.413 175.413 174.501 0.912 RESID 39 (R): CA 54.740 54.740 51.970 2.770 RESID 39 (R): CB 29.634 29.634 30.001 -0.367 RESID 39 (R): H 8.350 8.350 8.230 0.120 RESID 40 (P): HA 4.658 4.658 4.322 0.336 RESID 40 (P): C 173.702 173.702 175.373 -1.671 RESID 40 (P): CA 64.470 64.470 63.166 1.304 RESID 40 (P): CB 32.188 32.188 31.821 0.367 RESID 41 (F): N 118.388 118.388 120.055 -1.667 RESID 41 (F): HA 5.163 5.163 4.692 0.471 RESID 41 (F): C 176.886 176.886 175.240 1.646 RESID 41 (F): CA 55.566 55.566 56.274 -0.708 RESID 41 (F): CB 41.264 41.264 42.221 -0.957 RESID 41 (F): H 8.017 8.017 8.054 -0.037 RESID 42 (S): N 114.056 114.056 116.825 -2.769 RESID 42 (S): HA 5.771 5.771 5.289 0.482 RESID 42 (S): C 174.978 174.978 174.119 0.859 RESID 42 (S): CA 56.668 56.668 57.839 -1.171 RESID 42 (S): CB 66.152 66.152 63.974 2.178 RESID 42 (S): H 8.540 8.540 8.460 0.080 RESID 43 (I): N 115.669 115.669 116.934 -1.265 RESID 43 (I): HA 5.065 5.065 4.980 0.085 RESID 43 (I): C 174.535 174.535 174.942 -0.407 RESID 43 (I): CA 60.044 60.044 59.429 0.615 RESID 43 (I): CB 40.355 40.355 41.176 -0.821 RESID 43 (I): H 8.637 8.637 7.674 0.963 RESID 44 (I): N 120.215 120.215 121.651 -1.436 RESID 44 (I): HA 5.286 5.286 4.953 0.333 RESID 44 (I): C 174.033 174.033 177.189 -3.156 RESID 44 (I): CA 59.656 59.656 59.342 0.314 RESID 44 (I): CB 42.330 42.330 41.809 0.521 RESID 44 (I): H 8.687 8.687 7.988 0.699 RESID 45 (C): N 126.257 126.257 125.261 0.996 RESID 45 (C): HA 3.752 3.752 4.309 -0.557 RESID 45 (C): C 174.946 174.946 176.628 -1.682 RESID 45 (C): CA 55.066 55.066 58.886 -3.820 RESID 45 (C): CB 38.611 38.611 23.950 14.661 RESID 45 (C): H 7.993 7.993 8.792 -0.799 RESID 46 (L): N 132.514 132.514 121.664 10.850 RESID 46 (L): HA 4.416 4.416 3.972 0.444 RESID 46 (L): C 172.195 172.195 177.203 -5.008 RESID 46 (L): CA 54.344 54.344 57.211 -2.867 RESID 46 (L): CB 44.204 44.204 41.902 2.302 RESID 46 (L): H 8.826 8.826 8.110 0.716 RESID 47 (K): N 115.254 115.254 118.249 -2.995 RESID 47 (K): HA 3.988 3.988 4.341 -0.353 RESID 47 (K): C 173.781 173.781 175.698 -1.917 RESID 47 (K): CA 57.983 57.983 54.658 3.325 RESID 47 (K): CB 31.208 31.208 33.044 -1.835 RESID 47 (K): H 7.949 7.949 7.830 0.119 RESID 48 (N): N 115.283 115.283 126.494 -11.211 RESID 48 (N): HA 4.536 4.536 4.373 0.163 RESID 48 (N): CA 53.540 53.540 54.160 -0.620 RESID 48 (N): CB 36.372 36.372 37.633 -1.261 RESID 48 (N): H 8.432 8.432 9.444 -1.012 RESID 49 (S): N 110.595 110.595 104.791 5.804 RESID 49 (S): HA 3.969 3.969 4.021 -0.052 RESID 49 (S): CA 59.790 59.790 60.055 -0.265 RESID 49 (S): CB 60.870 60.870 61.654 -0.784 RESID 49 (S): H 8.457 8.457 8.429 0.028 RESID 50 (V): N 117.680 117.680 118.292 -0.612 RESID 50 (V): HA 4.333 4.333 4.193 0.140 RESID 50 (V): C 175.347 175.347 175.614 -0.267 RESID 50 (V): CA 59.884 59.884 63.373 -3.489 RESID 50 (V): CB 34.837 34.837 33.747 1.090 RESID 50 (V): H 6.840 6.840 7.643 -0.803 RESID 51 (W): N 123.510 123.510 115.854 7.656 RESID 51 (W): HA 5.322 5.322 5.329 -0.007 RESID 51 (W): C 170.736 170.736 176.897 -6.161 RESID 51 (W): CA 55.937 55.937 56.820 -0.883 RESID 51 (W): CB 30.791 30.791 32.838 -2.047 RESID 51 (W): H 8.310 8.310 7.793 0.517 RESID 52 (T): N 115.962 115.962 112.519 3.443 RESID 52 (T): HA 4.656 4.656 4.106 0.550 RESID 52 (T): C 175.780 175.780 175.638 0.142 RESID 52 (T): CA 61.376 61.376 64.257 -2.881 RESID 52 (T): CB 70.723 70.723 69.122 1.601 RESID 52 (T): H 9.026 9.026 8.431 0.595 RESID 53 (G): N 108.521 108.521 108.217 0.304 RESID 53 (G): C 174.881 174.881 173.220 1.661 RESID 53 (G): CA 45.344 45.344 45.059 0.284 RESID 53 (G): H 8.292 8.292 7.832 0.460 RESID 54 (A): N 121.857 121.857 122.674 -0.817 RESID 54 (A): HA 4.153 4.153 3.917 0.236 RESID 54 (A): C 172.786 172.786 176.800 -4.014 RESID 54 (A): CA 51.697 51.697 52.859 -1.162 RESID 54 (A): CB 19.714 19.714 18.592 1.122 RESID 54 (A): H 8.443 8.443 8.285 0.158 RESID 55 (K): N 118.318 118.318 119.168 -0.850 RESID 55 (K): HA 3.744 3.744 4.130 -0.386 RESID 55 (K): C 172.519 172.519 176.070 -3.551 RESID 55 (K): CA 57.944 57.944 56.661 1.283 RESID 55 (K): CB 32.632 32.632 32.733 -0.101 RESID 55 (K): H 7.612 7.612 7.658 -0.046 RESID 56 (D): N 119.214 119.214 121.327 -2.113 RESID 56 (D): HA 4.117 4.117 4.257 -0.140 RESID 56 (D): C 173.700 173.700 176.245 -2.545 RESID 56 (D): CA 55.384 55.384 55.361 0.023 RESID 56 (D): CB 39.170 39.170 39.459 -0.289 RESID 56 (D): H 8.555 8.555 8.791 -0.236 RESID 57 (R): N 116.006 116.006 116.193 -0.187 RESID 57 (R): HA 3.880 3.880 3.839 0.041 RESID 57 (R): C 171.638 171.638 175.111 -3.473 RESID 57 (R): CA 55.927 55.927 57.628 -1.701 RESID 57 (R): CB 32.157 32.157 30.440 1.717 RESID 57 (R): H 7.352 7.352 7.949 -0.597 RESID 58 (C): N 115.000 115.000 114.634 0.366 RESID 58 (C): HA 5.574 5.574 4.419 1.155 RESID 58 (C): C 175.576 175.576 172.786 2.790 RESID 58 (C): CA 52.852 52.852 57.904 -5.051 RESID 58 (C): CB 43.576 43.576 29.416 14.160 RESID 58 (C): H 7.587 7.587 6.857 0.730 RESID 59 (R): N 123.440 123.440 120.775 2.665 RESID 59 (R): HA 4.760 4.760 4.843 -0.083 RESID 59 (R): C 173.566 173.566 175.171 -1.605 RESID 59 (R): CA 54.239 54.239 54.752 -0.513 RESID 59 (R): CB 32.802 32.802 33.697 -0.895 RESID 59 (R): H 8.984 8.984 8.529 0.455 RESID 60 (R): N 125.644 125.644 122.717 2.927 RESID 60 (R): HA 3.651 3.651 5.199 -1.548 RESID 60 (R): C 172.119 172.119 175.801 -3.682 RESID 60 (R): CA 58.298 58.298 54.858 3.440 RESID 60 (R): CB 31.268 31.268 32.217 -0.949 RESID 60 (R): H 9.163 9.163 8.679 0.484 RESID 61 (K): N 124.217 124.217 119.769 4.448 RESID 61 (K): HA 4.117 4.117 4.568 -0.451 RESID 61 (K): C 173.791 173.791 175.029 -1.238 RESID 61 (K): CA 57.198 57.198 54.343 2.855 RESID 61 (K): CB 35.214 35.214 35.053 0.161 RESID 61 (K): H 8.601 8.601 8.381 0.220 RESID 62 (S): N 114.120 114.120 113.622 0.498 RESID 62 (S): HA 4.765 4.765 4.758 0.007 RESID 62 (S): C 175.019 175.019 173.750 1.269 RESID 62 (S): CA 58.227 58.227 57.331 0.896 RESID 62 (S): CB 65.387 65.387 66.259 -0.872 RESID 62 (S): H 8.494 8.494 8.424 0.070 RESID 63 (C): N 122.858 122.858 119.946 2.912 RESID 63 (C): HA 4.068 4.068 4.624 -0.556 RESID 63 (C): C 176.076 176.076 173.836 2.240 RESID 63 (C): CA 61.267 61.267 58.289 2.978 RESID 63 (C): CB 40.768 40.768 29.906 10.862 RESID 63 (C): H 8.359 8.359 8.543 -0.184 RESID 64 (R): N 118.145 118.145 120.892 -2.747 RESID 64 (R): HA 4.166 4.166 4.778 -0.612 RESID 64 (R): C 173.077 173.077 173.941 -0.864 RESID 64 (R): CA 55.980 55.980 54.910 1.070 RESID 64 (R): CB 30.459 30.459 32.469 -2.010 RESID 64 (R): H 8.496 8.496 8.540 -0.044 RESID 65 (N): N 122.302 122.302 118.793 3.509 RESID 65 (N): HA 4.734 4.734 5.251 -0.517 RESID 65 (N): C 175.117 175.117 174.684 0.433 RESID 65 (N): CA 52.112 52.112 51.420 0.692 RESID 65 (N): CB 38.367 38.367 39.477 -1.110 RESID 65 (N): H 8.691 8.691 9.054 -0.363 RESID 67 (P): HA 4.483 4.483 4.333 0.150 RESID 67 (P): C 172.228 172.228 176.838 -4.610 RESID 67 (P): CA 61.666 61.666 63.161 -1.495 RESID 67 (P): CB 32.487 32.487 31.724 0.763 RESID 68 (D): N 118.184 118.184 120.201 -2.017 RESID 68 (D): HA 4.642 4.642 4.244 0.398 RESID 68 (D): C 173.951 173.951 173.782 0.169 RESID 68 (D): CA 53.179 53.179 54.626 -1.447 RESID 68 (D): CB 40.499 40.499 39.828 0.671 RESID 68 (D): H 8.201 8.201 7.863 0.338 RESID 69 (P): HA 4.236 4.236 4.582 -0.346 RESID 69 (P): C 172.350 172.350 177.523 -5.173 RESID 69 (P): CA 61.911 61.911 62.744 -0.833 RESID 69 (P): CB 31.235 31.235 32.453 -1.218 RESID 70 (V): N 125.745 125.745 122.256 3.489 RESID 70 (V): HA 3.659 3.659 3.685 -0.026 RESID 70 (V): C 171.231 171.231 177.380 -6.149 RESID 70 (V): CA 64.664 64.664 65.038 -0.374 RESID 70 (V): CB 30.851 30.851 31.868 -1.017 RESID 70 (V): H 8.251 8.251 8.577 -0.326 RESID 71 (N): N 119.702 119.702 117.425 2.277 RESID 71 (N): HA 4.001 4.001 4.586 -0.585 RESID 71 (N): C 176.167 176.167 175.836 0.331 RESID 71 (N): CA 55.520 55.520 53.925 1.595 RESID 71 (N): CB 36.242 36.242 38.696 -2.454 RESID 71 (N): H 8.994 8.994 8.525 0.469 RESID 72 (G): N 104.254 104.254 106.230 -1.976 RESID 72 (G): C 177.732 177.732 173.698 4.034 RESID 72 (G): CA 47.098 47.098 44.858 2.240 RESID 72 (G): H 7.637 7.637 8.193 -0.556 RESID 73 (M): N 116.529 116.529 120.264 -3.735 RESID 73 (M): HA 4.887 4.887 4.567 0.320 RESID 73 (M): C 175.128 175.128 174.080 1.048 RESID 73 (M): CA 54.890 54.890 54.828 0.062 RESID 73 (M): CB 36.837 36.837 34.576 2.261 RESID 73 (M): H 8.819 8.819 8.078 0.741 RESID 74 (V): N 122.511 122.511 122.179 0.332 RESID 74 (V): HA 4.603 4.603 5.127 -0.524 RESID 74 (V): C 176.573 176.573 174.653 1.920 RESID 74 (V): CA 59.009 59.009 58.792 0.217 RESID 74 (V): CB 34.502 34.502 34.225 0.277 RESID 74 (V): H 8.796 8.796 7.929 0.867 RESID 75 (H): N 125.200 125.200 126.803 -1.603 RESID 75 (H): HA 4.714 4.714 4.865 -0.151 RESID 75 (H): C 175.500 175.500 174.336 1.164 RESID 75 (H): CA 53.685 53.685 54.740 -1.055 RESID 75 (H): CB 29.008 29.008 32.190 -3.182 RESID 75 (H): H 8.977 8.977 8.389 0.588 RESID 76 (V): N 127.456 127.456 120.659 6.797 RESID 76 (V): HA 4.172 4.172 4.354 -0.182 RESID 76 (V): C 173.257 173.257 175.223 -1.966 RESID 76 (V): CA 62.198 62.198 61.347 0.851 RESID 76 (V): CB 31.340 31.340 32.050 -0.710 RESID 76 (V): H 8.926 8.926 8.496 0.430 RESID 77 (I): N 126.756 126.756 128.016 -1.260 RESID 77 (I): HA 4.151 4.151 3.900 0.251 RESID 77 (I): C 172.744 172.744 177.293 -4.549 RESID 77 (I): CA 62.934 62.934 64.069 -1.135 RESID 77 (I): CB 39.172 39.172 38.278 0.894 RESID 77 (I): H 7.978 7.978 8.414 -0.436 RESID 78 (K): N 123.427 123.427 118.952 4.475 RESID 78 (K): HA 4.577 4.577 4.382 0.195 RESID 78 (K): C 172.800 172.800 177.279 -4.479 RESID 78 (K): CA 55.383 55.383 55.845 -0.462 RESID 78 (K): CB 32.852 32.852 32.736 0.116 RESID 78 (K): H 9.415 9.415 8.275 1.140 RESID 79 (G): N 108.777 108.777 108.138 0.639 RESID 79 (G): C 176.221 176.221 174.194 2.027 RESID 79 (G): CA 44.882 44.882 45.352 -0.470 RESID 79 (G): H 7.857 7.857 8.445 -0.588 RESID 80 (I): N 109.131 109.131 117.117 -7.986 RESID 80 (I): HA 4.958 4.958 4.202 0.756 RESID 80 (I): C 174.883 174.883 174.380 0.503 RESID 80 (I): CA 60.657 60.657 60.966 -0.309 RESID 80 (I): CB 38.711 38.711 35.464 3.247 RESID 80 (I): H 8.076 8.076 8.206 -0.130 RESID 81 (Q): N 116.732 116.732 121.790 -5.058 RESID 81 (Q): HA 4.666 4.666 4.899 -0.233 RESID 81 (Q): C 172.989 172.989 173.831 -0.842 RESID 81 (Q): CA 55.501 55.501 54.140 1.361 RESID 81 (Q): CB 30.674 30.674 32.740 -2.066 RESID 81 (Q): H 7.682 7.682 8.107 -0.425 RESID 82 (F): N 119.773 119.773 124.100 -4.327 RESID 82 (F): HA 3.880 3.880 4.031 -0.151 RESID 82 (F): C 173.680 173.680 176.723 -3.043 RESID 82 (F): CA 58.685 58.685 59.428 -0.743 RESID 82 (F): CB 40.119 40.119 39.090 1.029 RESID 82 (F): H 8.615 8.615 8.456 0.159 RESID 83 (G): N 119.507 119.507 115.081 4.426 RESID 83 (G): C 174.662 174.662 173.700 0.962 RESID 83 (G): CA 44.491 44.491 44.416 0.075 RESID 83 (G): H 9.086 9.086 8.232 0.854 RESID 84 (S): N 118.128 118.128 116.391 1.737 RESID 84 (S): HA 4.415 4.415 4.494 -0.079 RESID 84 (S): C 177.247 177.247 173.436 3.811 RESID 84 (S): CA 60.111 60.111 58.396 1.715 RESID 84 (S): CB 64.281 64.281 65.409 -1.129 RESID 84 (S): H 8.573 8.573 7.763 0.810 RESID 85 (Q): N 119.913 119.913 121.418 -1.505 RESID 85 (Q): HA 5.819 5.819 5.755 0.064 RESID 85 (Q): C 172.795 172.795 174.896 -2.101 RESID 85 (Q): CA 54.165 54.165 54.307 -0.142 RESID 85 (Q): CB 32.744 32.744 32.497 0.247 RESID 85 (Q): H 8.211 8.211 8.382 -0.171 RESID 86 (I): N 119.724 119.724 118.901 0.823 RESID 86 (I): HA 4.757 4.757 5.132 -0.375 RESID 86 (I): C 174.969 174.969 173.897 1.072 RESID 86 (I): CA 59.827 59.827 58.527 1.300 RESID 86 (I): CB 40.794 40.794 41.722 -0.928 RESID 86 (I): H 9.215 9.215 9.101 0.114 RESID 87 (K): N 117.135 117.135 120.104 -2.969 RESID 87 (K): HA 5.235 5.235 5.073 0.162 RESID 87 (K): C 174.599 174.599 175.207 -0.608 RESID 87 (K): CA 53.713 53.713 54.261 -0.548 RESID 87 (K): CB 36.827 36.827 35.215 1.612 RESID 87 (K): H 7.600 7.600 8.297 -0.697 RESID 88 (Y): N 119.004 119.004 123.752 -4.748 RESID 88 (Y): HA 5.422 5.422 5.175 0.247 RESID 88 (Y): C 174.407 174.407 175.621 -1.214 RESID 88 (Y): CA 56.935 56.935 56.644 0.291 RESID 88 (Y): CB 43.959 43.959 38.236 5.723 RESID 88 (Y): H 8.601 8.601 9.466 -0.865 RESID 89 (S): N 113.228 113.228 116.654 -3.426 RESID 89 (S): HA 4.668 4.668 5.037 -0.369 RESID 89 (S): C 177.136 177.136 173.948 3.188 RESID 89 (S): CA 57.291 57.291 57.355 -0.064 RESID 89 (S): CB 66.534 66.534 65.602 0.932 RESID 89 (S): H 9.007 9.007 7.972 1.035 RESID 90 (C): N 116.009 116.009 117.543 -1.534 RESID 90 (C): HA 5.421 5.421 4.469 0.952 RESID 90 (C): C 173.812 173.812 174.060 -0.248 RESID 90 (C): CA 53.084 53.084 58.616 -5.532 RESID 90 (C): CB 41.404 41.404 28.543 12.861 RESID 90 (C): H 8.806 8.806 8.241 0.565 RESID 91 (T): N 120.813 120.813 111.998 8.815 RESID 91 (T): HA 3.994 3.994 4.314 -0.320 RESID 91 (T): C 176.445 176.445 173.266 3.179 RESID 91 (T): CA 63.440 63.440 61.304 2.136 RESID 91 (T): CB 69.608 69.608 71.509 -1.901 RESID 91 (T): H 8.737 8.737 6.540 2.197 RESID 92 (K): N 124.963 124.963 123.030 1.933 RESID 92 (K): HA 4.104 4.104 4.454 -0.350 RESID 92 (K): C 172.310 172.310 176.655 -4.345 RESID 92 (K): CA 58.887 58.887 55.813 3.074 RESID 92 (K): CB 32.139 32.139 31.534 0.605 RESID 92 (K): H 8.325 8.325 8.580 -0.255 RESID 93 (G): N 113.608 113.608 115.392 -1.784 RESID 93 (G): C 175.127 175.127 173.282 1.845 RESID 93 (G): CA 44.711 44.711 45.052 -0.341 RESID 93 (G): H 8.827 8.827 8.930 -0.103 RESID 94 (Y): N 119.900 119.900 117.090 2.810 RESID 94 (Y): HA 4.642 4.642 4.887 -0.245 RESID 94 (Y): C 174.548 174.548 173.842 0.706 RESID 94 (Y): CA 57.158 57.158 55.720 1.438 RESID 94 (Y): CB 40.194 40.194 40.311 -0.117 RESID 94 (Y): H 8.281 8.281 7.698 0.583 RESID 95 (R): N 122.431 122.431 120.278 2.153 RESID 95 (R): HA 4.528 4.528 4.035 0.493 RESID 95 (R): C 175.179 175.179 174.089 1.090 RESID 95 (R): CA 54.553 54.553 54.521 0.032 RESID 95 (R): CB 32.201 32.201 32.562 -0.361 RESID 95 (R): H 9.608 9.608 8.327 1.281 RESID 96 (L): N 125.652 125.652 123.561 2.091 RESID 96 (L): HA 4.662 4.662 4.645 0.017 RESID 96 (L): C 172.420 172.420 176.749 -4.329 RESID 96 (L): CA 56.503 56.503 54.230 2.273 RESID 96 (L): CB 42.806 42.806 43.429 -0.623 RESID 96 (L): H 8.231 8.231 8.221 0.010 RESID 97 (I): N 131.597 131.597 126.864 4.733 RESID 97 (I): HA 4.240 4.240 3.845 0.395 RESID 97 (I): C 174.158 174.158 176.435 -2.277 RESID 97 (I): CA 61.169 61.169 63.277 -2.108 RESID 97 (I): CB 37.803 37.803 38.383 -0.580 RESID 97 (I): H 9.661 9.661 8.522 1.139 RESID 98 (G): N 116.731 116.731 106.841 9.890 RESID 98 (G): C 176.923 176.923 173.356 3.567 RESID 98 (G): CA 43.064 43.064 44.134 -1.070 RESID 98 (G): H 8.465 8.465 7.714 0.751 RESID 99 (S): N 116.632 116.632 116.670 -0.038 RESID 99 (S): HA 4.509 4.509 4.626 -0.117 RESID 99 (S): C 175.013 175.013 174.497 0.516 RESID 99 (S): CA 58.328 58.328 57.675 0.653 RESID 99 (S): CB 63.996 63.996 63.639 0.357 RESID 99 (S): H 8.759 8.759 8.537 0.222 RESID 100 (S): N 116.696 116.696 121.603 -4.907 RESID 100 (S): HA 4.447 4.447 4.638 -0.191 RESID 100 (S): C 175.403 175.403 174.749 0.654 RESID 100 (S): CA 59.209 59.209 59.437 -0.228 RESID 100 (S): CB 64.035 64.035 64.067 -0.032 RESID 100 (S): H 8.617 8.617 8.658 -0.041 RESID 101 (S): N 115.247 115.247 117.068 -1.821 RESID 101 (S): HA 5.346 5.346 5.486 -0.140 RESID 101 (S): C 176.888 176.888 172.432 4.456 RESID 101 (S): CA 57.021 57.021 57.311 -0.290 RESID 101 (S): CB 66.391 66.391 67.049 -0.658 RESID 101 (S): H 7.952 7.952 7.443 0.509 RESID 102 (A): N 121.438 121.438 124.179 -2.741 RESID 102 (A): HA 5.087 5.087 5.564 -0.477 RESID 102 (A): C 173.807 173.807 175.969 -2.162 RESID 102 (A): CA 51.823 51.823 50.564 1.259 RESID 102 (A): CB 24.071 24.071 23.026 1.045 RESID 102 (A): H 8.286 8.286 8.947 -0.661 RESID 103 (T): N 118.007 118.007 118.449 -0.442 RESID 103 (T): HA 5.560 5.560 5.529 0.031 RESID 103 (T): C 176.159 176.159 174.382 1.777 RESID 103 (T): CA 61.342 61.342 61.716 -0.374 RESID 103 (T): CB 71.171 71.171 70.891 0.279 RESID 103 (T): H 9.636 9.636 9.758 -0.122 RESID 104 (C): N 127.602 127.602 127.872 -0.270 RESID 104 (C): HA 4.366 4.366 4.679 -0.313 RESID 104 (C): C 174.892 174.892 174.601 0.291 RESID 104 (C): CA 55.479 55.479 59.468 -3.989 RESID 104 (C): CB 39.185 39.185 26.104 13.081 RESID 104 (C): H 8.338 8.338 8.706 -0.368 RESID 105 (I): N 126.775 126.775 122.433 4.342 RESID 105 (I): HA 4.909 4.909 4.959 -0.050 RESID 105 (I): C 174.390 174.390 173.769 0.621 RESID 105 (I): CA 60.221 60.221 59.155 1.066 RESID 105 (I): CB 42.522 42.522 41.963 0.559 RESID 105 (I): H 9.375 9.375 9.169 0.206 RESID 106 (I): N 118.256 118.256 122.331 -4.075 RESID 106 (I): HA 4.070 4.070 4.131 -0.061 RESID 106 (I): C 172.560 172.560 176.602 -4.042 RESID 106 (I): CA 61.889 61.889 60.400 1.489 RESID 106 (I): CB 39.685 39.685 36.216 3.469 RESID 106 (I): H 8.041 8.041 8.472 -0.431 RESID 107 (S): N 120.167 120.167 124.989 -4.822 RESID 107 (S): HA 4.376 4.376 4.364 0.012 RESID 107 (S): C 174.594 174.594 175.140 -0.546 RESID 107 (S): CA 57.111 57.111 60.037 -2.926 RESID 107 (S): CB 63.835 63.835 63.728 0.107 RESID 107 (S): H 8.013 8.013 9.018 -1.005 RESID 108 (G): N 119.089 119.089 108.725 10.364 RESID 108 (G): C 174.665 174.665 173.081 1.584 RESID 108 (G): CA 47.488 47.488 45.506 1.982 RESID 108 (G): H 9.116 9.116 7.660 1.456 RESID 109 (D): N 127.143 127.143 119.302 7.841 RESID 109 (D): HA 4.761 4.761 4.882 -0.121 RESID 109 (D): C 173.724 173.724 176.244 -2.520 RESID 109 (D): CA 53.723 53.723 54.118 -0.395 RESID 109 (D): CB 41.232 41.232 41.160 0.072 RESID 109 (D): H 8.845 8.845 8.465 0.380 RESID 110 (T): N 115.044 115.044 112.136 2.908 RESID 110 (T): HA 4.663 4.663 4.525 0.138 RESID 110 (T): C 175.636 175.636 172.392 3.244 RESID 110 (T): CA 58.612 58.612 61.184 -2.572 RESID 110 (T): CB 71.146 71.146 71.416 -0.270 RESID 110 (T): H 8.134 8.134 7.343 0.791 RESID 111 (V): N 115.728 115.728 119.901 -4.173 RESID 111 (V): HA 5.315 5.315 5.031 0.284 RESID 111 (V): C 174.752 174.752 173.950 0.802 RESID 111 (V): CA 58.641 58.641 60.463 -1.822 RESID 111 (V): CB 33.824 33.824 33.152 0.672 RESID 111 (V): H 8.310 8.310 8.493 -0.183 RESID 112 (I): N 117.116 117.116 118.052 -0.936 RESID 112 (I): HA 4.506 4.506 4.620 -0.114 RESID 112 (I): C 174.637 174.637 174.338 0.299 RESID 112 (I): CA 59.495 59.495 58.703 0.792 RESID 112 (I): CB 43.191 43.191 42.056 1.135 RESID 112 (I): H 8.945 8.945 8.563 0.382 RESID 113 (W): N 121.755 121.755 120.791 0.964 RESID 113 (W): HA 5.107 5.107 4.999 0.108 RESID 113 (W): C 170.413 170.413 176.737 -6.324 RESID 113 (W): CA 56.377 56.377 56.760 -0.383 RESID 113 (W): CB 30.296 30.296 31.028 -0.732 RESID 113 (W): H 7.567 7.567 8.485 -0.918 RESID 114 (D): N 123.286 123.286 119.895 3.391 RESID 114 (D): HA 4.207 4.207 4.510 -0.303 RESID 114 (D): C 174.083 174.083 175.852 -1.769 RESID 114 (D): CA 55.401 55.401 54.274 1.127 RESID 114 (D): CB 40.149 40.149 40.684 -0.535 RESID 114 (D): H 9.451 9.451 8.626 0.825 RESID 115 (Q): N 116.139 116.139 120.135 -3.996 RESID 115 (Q): HA 4.745 4.745 4.169 0.576 RESID 115 (Q): C 173.639 173.639 176.744 -3.105 RESID 115 (Q): CA 53.183 53.183 56.402 -3.219 RESID 115 (Q): CB 32.323 32.323 29.174 3.149 RESID 115 (Q): H 7.305 7.305 7.944 -0.639 RESID 116 (E): N 120.881 120.881 123.446 -2.565 RESID 116 (E): HA 4.330 4.330 4.153 0.177 RESID 116 (E): C 173.578 173.578 176.534 -2.956 RESID 116 (E): CA 55.157 55.157 58.171 -3.014 RESID 116 (E): CB 30.215 30.215 30.228 -0.013 RESID 116 (E): H 8.615 8.615 8.713 -0.098 RESID 117 (T): N 119.889 119.889 111.004 8.885 RESID 117 (T): HA 3.609 3.609 4.420 -0.811 RESID 117 (T): C 176.699 176.699 171.640 5.059 RESID 117 (T): CA 61.757 61.757 58.889 2.868 RESID 117 (T): CB 69.799 69.799 69.721 0.078 RESID 117 (T): H 8.075 8.075 7.520 0.555 RESID 118 (P): HA 4.532 4.532 4.414 0.118 RESID 118 (P): C 175.300 175.300 175.497 -0.197 RESID 118 (P): CA 62.360 62.360 63.053 -0.693 RESID 118 (P): CB 32.888 32.888 32.163 0.725 RESID 119 (I): N 114.729 114.729 122.097 -7.368 RESID 119 (I): HA 4.287 4.287 4.301 -0.014 RESID 119 (I): C 174.748 174.748 174.788 -0.040 RESID 119 (I): CA 59.242 59.242 60.954 -1.712 RESID 119 (I): CB 41.184 41.184 41.396 -0.212 RESID 119 (I): H 7.874 7.874 7.782 0.092 RESID 120 (C): N 123.444 123.444 126.260 -2.816 RESID 120 (C): HA 5.550 5.550 4.874 0.676 RESID 120 (C): C 175.583 175.583 174.356 1.227 RESID 120 (C): CA 53.694 53.694 58.313 -4.619 RESID 120 (C): CB 41.450 41.450 28.597 12.853 RESID 120 (C): H 8.583 8.583 8.558 0.025 RESID 121 (D): N 124.459 124.459 125.246 -0.787 RESID 121 (D): HA 5.307 5.307 4.436 0.871 RESID 121 (D): C 174.495 174.495 176.252 -1.757 RESID 121 (D): CA 52.217 52.217 55.474 -3.257 RESID 121 (D): CB 44.403 44.403 41.493 2.910 RESID 121 (D): H 9.309 9.309 8.903 0.406 N HA C CA CB H RESID 3 (N): 5.887 0.802 0.848 -1.100 2.192 0.344 RESID 4 (A): 4.083 -0.274 -2.212 -0.399 -1.185 0.216 RESID 5 (P): ----- -0.835 -4.006 -1.452 -0.565 ----- RESID 6 (E): 6.517 -0.244 -1.826 0.371 0.172 0.224 RESID 7 (W): 1.413 -0.837 -0.740 2.317 -0.767 0.160 RESID 8 (L): -5.565 -0.025 ----- -0.198 -1.677 -0.108 RESID 9 (P): ----- 0.090 -4.246 -1.134 0.185 ----- RESID 10 (F): -8.976 -0.845 0.338 -5.376 1.970 -1.986 RESID 11 (A): 3.784 0.309 0.149 1.055 3.241 -0.921 RESID 12 (R): -4.295 -0.004 4.897 ----- 0.567 0.770 RESID 13 (P): ----- -0.792 -5.569 -1.020 -0.442 ----- RESID 14 (T): -0.329 -0.277 -1.222 -0.608 -0.972 -0.147 RESID 15 (Q): 1.425 0.094 -2.141 -3.158 2.625 -0.218 RESID 16 (L): 2.578 0.345 -5.825 -2.575 0.454 0.486 RESID 17 (T): 3.974 0.884 0.583 -5.179 1.640 0.398 RESID 18 (D): 5.842 -0.030 -2.154 -1.184 -1.860 0.762 RESID 19 (E): 1.325 -0.196 -3.660 -0.399 -1.741 0.442 RESID 20 (F): 4.746 0.528 0.721 -3.899 2.584 0.534 RESID 21 (E): -3.120 0.298 -0.039 -1.123 0.279 -0.565 RESID 22 (F): -2.748 0.016 3.206 -0.343 -0.720 0.561 RESID 23 (P): ----- 0.104 -5.468 -0.100 0.350 ----- RESID 24 (I): 2.433 -0.349 -5.174 1.580 -0.303 -0.246 RESID 25 (G): 0.939 ----- 0.745 -0.735 ----- 0.418 RESID 26 (T): 0.392 -0.706 3.117 4.211 -0.998 0.310 RESID 27 (Y): -1.153 0.882 -2.060 -3.016 1.624 -0.338 RESID 28 (L): -1.953 0.069 -3.142 0.276 0.011 0.616 RESID 29 (N): 1.580 0.148 1.016 1.201 0.060 -0.389 RESID 30 (Y): 2.532 0.086 -0.010 -0.152 3.997 1.372 RESID 31 (E): -8.124 0.103 -0.786 -1.712 -0.558 0.201 RESID 32 (C): 3.459 -0.119 -1.498 -3.138 8.114 1.272 RESID 33 (R): 0.186 ----- 1.929 2.601 -0.894 -0.771 RESID 34 (P): ----- 0.079 ----- 0.833 -1.112 ----- RESID 35 (G): 2.214 ----- 4.298 -1.202 ----- -0.097 RESID 36 (Y): -1.432 -0.490 -2.195 1.235 1.523 0.706 RESID 37 (S): -3.491 0.530 0.251 -4.530 1.889 0.969 RESID 38 (G): 3.906 ----- 2.422 0.687 ----- 0.203 RESID 39 (R): 4.998 0.107 0.912 2.770 -0.367 0.120 RESID 40 (P): ----- 0.336 -1.671 1.304 0.367 ----- RESID 41 (F): -1.667 0.471 1.646 -0.708 -0.957 -0.037 RESID 42 (S): -2.769 0.482 0.859 -1.171 2.178 0.080 RESID 43 (I): -1.265 0.085 -0.407 0.615 -0.821 0.963 RESID 44 (I): -1.436 0.333 -3.156 0.314 0.521 0.699 RESID 45 (C): 0.996 -0.557 -1.682 -3.820 14.661 -0.799 RESID 46 (L): 10.850 0.444 -5.008 -2.867 2.302 0.716 RESID 47 (K): -2.995 -0.353 -1.917 3.325 -1.835 0.119 RESID 48 (N): -11.211 0.163 ----- -0.620 -1.261 -1.012 RESID 49 (S): 5.804 -0.052 ----- -0.265 -0.784 0.028 RESID 50 (V): -0.612 0.140 -0.267 -3.489 1.090 -0.803 RESID 51 (W): 7.656 -0.007 -6.161 -0.883 -2.047 0.517 RESID 52 (T): 3.443 0.550 0.142 -2.881 1.601 0.595 RESID 53 (G): 0.304 ----- 1.661 0.284 ----- 0.460 RESID 54 (A): -0.817 0.236 -4.014 -1.162 1.122 0.158 RESID 55 (K): -0.850 -0.386 -3.551 1.283 -0.101 -0.046 RESID 56 (D): -2.113 -0.140 -2.545 0.023 -0.289 -0.236 RESID 57 (R): -0.187 0.041 -3.473 -1.701 1.717 -0.597 RESID 58 (C): 0.366 1.155 2.790 -5.051 14.160 0.730 RESID 59 (R): 2.665 -0.083 -1.605 -0.513 -0.895 0.455 RESID 60 (R): 2.927 -1.548 -3.682 3.440 -0.949 0.484 RESID 61 (K): 4.448 -0.451 -1.238 2.855 0.161 0.220 RESID 62 (S): 0.498 0.007 1.269 0.896 -0.872 0.070 RESID 63 (C): 2.912 -0.556 2.240 2.978 10.862 -0.184 RESID 64 (R): -2.747 -0.612 -0.864 1.070 -2.010 -0.044 RESID 65 (N): 3.509 -0.517 0.433 0.692 -1.110 -0.363 RESID 67 (P): ----- 0.150 -4.610 -1.495 0.763 ----- RESID 68 (D): -2.017 0.398 0.169 -1.447 0.671 0.338 RESID 69 (P): ----- -0.346 -5.173 -0.833 -1.218 ----- RESID 70 (V): 3.489 -0.026 -6.149 -0.374 -1.017 -0.326 RESID 71 (N): 2.277 -0.585 0.331 1.595 -2.454 0.469 RESID 72 (G): -1.976 ----- 4.034 2.240 ----- -0.556 RESID 73 (M): -3.735 0.320 1.048 0.062 2.261 0.741 RESID 74 (V): 0.332 -0.524 1.920 0.217 0.277 0.867 RESID 75 (H): -1.603 -0.151 1.164 -1.055 -3.182 0.588 RESID 76 (V): 6.797 -0.182 -1.966 0.851 -0.710 0.430 RESID 77 (I): -1.260 0.251 -4.549 -1.135 0.894 -0.436 RESID 78 (K): 4.475 0.195 -4.479 -0.462 0.116 1.140 RESID 79 (G): 0.639 ----- 2.027 -0.470 ----- -0.588 RESID 80 (I): -7.986 0.756 0.503 -0.309 3.247 -0.130 RESID 81 (Q): -5.058 -0.233 -0.842 1.361 -2.066 -0.425 RESID 82 (F): -4.327 -0.151 -3.043 -0.743 1.029 0.159 RESID 83 (G): 4.426 ----- 0.962 0.075 ----- 0.854 RESID 84 (S): 1.737 -0.079 3.811 1.715 -1.129 0.810 RESID 85 (Q): -1.505 0.064 -2.101 -0.142 0.247 -0.171 RESID 86 (I): 0.823 -0.375 1.072 1.300 -0.928 0.114 RESID 87 (K): -2.969 0.162 -0.608 -0.548 1.612 -0.697 RESID 88 (Y): -4.748 0.247 -1.214 0.291 5.723 -0.865 RESID 89 (S): -3.426 -0.369 3.188 -0.064 0.932 1.035 RESID 90 (C): -1.534 0.952 -0.248 -5.532 12.861 0.565 RESID 91 (T): 8.815 -0.320 3.179 2.136 -1.901 2.197 RESID 92 (K): 1.933 -0.350 -4.345 3.074 0.605 -0.255 RESID 93 (G): -1.784 ----- 1.845 -0.341 ----- -0.103 RESID 94 (Y): 2.810 -0.245 0.706 1.438 -0.117 0.583 RESID 95 (R): 2.153 0.493 1.090 0.032 -0.361 1.281 RESID 96 (L): 2.091 0.017 -4.329 2.273 -0.623 0.010 RESID 97 (I): 4.733 0.395 -2.277 -2.108 -0.580 1.139 RESID 98 (G): 9.890 ----- 3.567 -1.070 ----- 0.751 RESID 99 (S): -0.038 -0.117 0.516 0.653 0.357 0.222 RESID 100 (S): -4.907 -0.191 0.654 -0.228 -0.032 -0.041 RESID 101 (S): -1.821 -0.140 4.456 -0.290 -0.658 0.509 RESID 102 (A): -2.741 -0.477 -2.162 1.259 1.045 -0.661 RESID 103 (T): -0.442 0.031 1.777 -0.374 0.279 -0.122 RESID 104 (C): -0.270 -0.313 0.291 -3.989 13.081 -0.368 RESID 105 (I): 4.342 -0.050 0.621 1.066 0.559 0.206 RESID 106 (I): -4.075 -0.061 -4.042 1.489 3.469 -0.431 RESID 107 (S): -4.822 0.012 -0.546 -2.926 0.107 -1.005 RESID 108 (G): 10.364 ----- 1.584 1.982 ----- 1.456 RESID 109 (D): 7.841 -0.121 -2.520 -0.395 0.072 0.380 RESID 110 (T): 2.908 0.138 3.244 -2.572 -0.270 0.791 RESID 111 (V): -4.173 0.284 0.802 -1.822 0.672 -0.183 RESID 112 (I): -0.936 -0.114 0.299 0.792 1.135 0.382 RESID 113 (W): 0.964 0.108 -6.324 -0.383 -0.732 -0.918 RESID 114 (D): 3.391 -0.303 -1.769 1.127 -0.535 0.825 RESID 115 (Q): -3.996 0.576 -3.105 -3.219 3.149 -0.639 RESID 116 (E): -2.565 0.177 -2.956 -3.014 -0.013 -0.098 RESID 117 (T): 8.885 -0.811 5.059 2.868 0.078 0.555 RESID 118 (P): ----- 0.118 -0.197 -0.693 0.725 ----- RESID 119 (I): -7.368 -0.014 -0.040 -1.712 -0.212 0.092 RESID 120 (C): -2.816 0.676 1.227 -4.619 12.853 0.025 RESID 121 (D): -0.787 0.871 -1.757 -3.257 2.910 0.406 DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 110 Average Difference: -0.454 +/- 4.172 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 128 Average Difference: -0.024 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 2.774 ppm Count: 115 Average Difference: 0.695 +/- 2.698 ppm DATA CS_STAT_INFO CA RMS: 2.067 ppm Count: 118 Average Difference: 0.427 +/- 2.031 ppm DATA CS_STAT_INFO CB RMS: 3.881 ppm Count: 109 Average Difference: -1.161 +/- 3.720 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 110 Average Difference: -0.177 +/- 0.635 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 119.915 -1.948 RESID 2 (C): HA 4.527 4.527 4.677 -0.150 RESID 2 (C): C 174.023 174.023 174.915 -0.892 RESID 2 (C): CA 58.972 58.972 59.966 -0.994 RESID 2 (C): CB 45.059 45.059 26.247 18.812 RESID 2 (C): H 9.327 9.327 8.475 0.852 RESID 3 (N): N 119.722 119.722 115.655 4.067 RESID 3 (N): HA 5.249 5.249 4.813 0.436 RESID 3 (N): C 175.027 175.027 174.022 1.005 RESID 3 (N): CA 52.513 52.513 53.559 -1.046 RESID 3 (N): CB 39.643 39.643 37.156 2.487 RESID 3 (N): H 8.686 8.686 8.361 0.325 RESID 4 (A): N 122.403 122.403 119.180 3.223 RESID 4 (A): HA 4.429 4.429 4.689 -0.260 RESID 4 (A): C 173.517 173.517 176.610 -3.093 RESID 4 (A): CA 51.813 51.813 52.625 -0.812 RESID 4 (A): CB 16.987 16.987 18.191 -1.204 RESID 4 (A): H 8.401 8.401 8.221 0.180 RESID 5 (P): HA 3.908 3.908 4.631 -0.723 RESID 5 (P): C 172.806 172.806 176.906 -4.100 RESID 5 (P): CA 62.451 62.451 64.186 -1.735 RESID 5 (P): CB 31.552 31.552 32.366 -0.814 RESID 6 (E): N 121.296 121.296 114.882 6.414 RESID 6 (E): HA 4.191 4.191 4.443 -0.252 RESID 6 (E): C 172.835 172.835 174.502 -1.667 RESID 6 (E): CA 56.175 56.175 55.817 0.358 RESID 6 (E): CB 29.964 29.964 29.201 0.763 RESID 6 (E): H 8.443 8.443 8.032 0.411 RESID 7 (W): N 124.746 124.746 123.011 1.735 RESID 7 (W): HA 3.932 3.932 4.782 -0.850 RESID 7 (W): C 174.236 174.236 174.880 -0.644 RESID 7 (W): CA 59.912 59.912 57.610 2.302 RESID 7 (W): CB 29.033 29.033 29.855 -0.822 RESID 7 (W): H 8.674 8.674 8.482 0.192 RESID 8 (L): N 125.782 125.782 131.652 -5.870 RESID 8 (L): HA 4.556 4.556 4.292 0.264 RESID 8 (L): CA 49.965 49.965 50.023 -0.058 RESID 8 (L): CB 42.893 42.893 43.623 -0.730 RESID 8 (L): H 7.922 7.922 7.874 0.048 RESID 9 (P): HA 3.598 3.598 3.865 -0.267 RESID 9 (P): C 172.961 172.961 176.921 -3.960 RESID 9 (P): CA 63.540 63.540 63.991 -0.451 RESID 9 (P): CB 31.437 31.437 31.424 0.013 RESID 10 (F): N 106.863 106.863 115.853 -8.990 RESID 10 (F): HA 3.609 3.609 3.964 -0.355 RESID 10 (F): C 175.535 175.535 175.322 0.213 RESID 10 (F): CA 53.857 53.857 57.287 -3.430 RESID 10 (F): CB 40.775 40.775 37.991 2.784 RESID 10 (F): H 5.588 5.588 7.412 -1.824 RESID 11 (A): N 121.214 121.214 118.062 3.152 RESID 11 (A): HA 5.143 5.143 5.397 -0.254 RESID 11 (A): C 175.918 175.918 176.364 -0.446 RESID 11 (A): CA 51.868 51.868 50.415 1.453 RESID 11 (A): CB 24.730 24.730 21.727 3.003 RESID 11 (A): H 6.349 6.349 7.073 -0.724 RESID 12 (R): N 117.160 117.160 121.844 -4.684 RESID 12 (R): HA 4.697 4.697 4.749 -0.052 RESID 12 (R): C 178.499 178.499 173.920 4.579 RESID 12 (R): CB 30.865 30.865 30.848 0.017 RESID 12 (R): H 9.219 9.219 7.866 1.353 RESID 13 (P): HA 3.669 3.669 4.558 -0.889 RESID 13 (P): C 171.555 171.555 177.363 -5.808 RESID 13 (P): CA 61.381 61.381 62.292 -0.911 RESID 13 (P): CB 31.548 31.548 32.011 -0.463 RESID 14 (T): N 112.823 112.823 110.227 2.596 RESID 14 (T): HA 3.905 3.905 4.350 -0.445 RESID 14 (T): C 174.364 174.364 175.634 -1.270 RESID 14 (T): CA 63.180 63.180 63.189 -0.009 RESID 14 (T): CB 68.154 68.154 69.131 -0.977 RESID 14 (T): H 8.062 8.062 8.270 -0.208 RESID 15 (Q): N 119.736 119.736 118.484 1.252 RESID 15 (Q): HA 4.501 4.501 4.409 0.092 RESID 15 (Q): C 174.815 174.815 176.478 -1.663 RESID 15 (Q): CA 54.367 54.367 57.375 -3.008 RESID 15 (Q): CB 31.116 31.116 28.858 2.258 RESID 15 (Q): H 7.758 7.758 7.916 -0.158 RESID 16 (L): N 124.583 124.583 120.392 4.191 RESID 16 (L): HA 4.361 4.361 4.437 -0.076 RESID 16 (L): C 172.167 172.167 178.085 -5.918 RESID 16 (L): CA 55.297 55.297 57.445 -2.148 RESID 16 (L): CB 42.034 42.034 41.802 0.232 RESID 16 (L): H 8.458 8.458 7.960 0.498 RESID 17 (T): N 116.730 116.730 112.622 4.108 RESID 17 (T): HA 4.633 4.633 3.688 0.945 RESID 17 (T): C 175.703 175.703 175.802 -0.099 RESID 17 (T): CA 60.358 60.358 65.146 -4.788 RESID 17 (T): CB 70.110 70.110 68.524 1.586 RESID 17 (T): H 8.325 8.325 8.184 0.141 RESID 18 (D): N 122.839 122.839 119.122 3.717 RESID 18 (D): HA 4.742 4.742 4.730 0.012 RESID 18 (D): C 173.642 173.642 175.347 -1.705 RESID 18 (D): CA 53.213 53.213 54.868 -1.655 RESID 18 (D): CB 39.922 39.922 42.476 -2.554 RESID 18 (D): H 8.487 8.487 7.650 0.837 RESID 19 (E): N 120.523 120.523 118.598 1.925 RESID 19 (E): HA 4.073 4.073 4.554 -0.481 RESID 19 (E): C 174.249 174.249 176.730 -2.481 RESID 19 (E): CA 56.150 56.150 55.089 1.061 RESID 19 (E): CB 29.343 29.343 28.790 0.553 RESID 19 (E): H 7.931 7.931 7.131 0.800 RESID 20 (F): N 118.500 118.500 122.104 -3.604 RESID 20 (F): HA 4.746 4.746 4.431 0.315 RESID 20 (F): C 174.885 174.885 176.472 -1.587 RESID 20 (F): CA 57.514 57.514 62.296 -4.782 RESID 20 (F): CB 40.483 40.483 39.662 0.821 RESID 20 (F): H 8.279 8.279 8.664 -0.385 RESID 21 (E): N 117.080 117.080 117.820 -0.740 RESID 21 (E): HA 5.010 5.010 4.818 0.192 RESID 21 (E): C 174.900 174.900 175.445 -0.545 RESID 21 (E): CA 54.273 54.273 56.000 -1.727 RESID 21 (E): CB 31.373 31.373 32.363 -0.990 RESID 21 (E): H 7.022 7.022 7.831 -0.809 RESID 22 (F): N 119.655 119.655 121.319 -1.664 RESID 22 (F): HA 4.969 4.969 5.014 -0.045 RESID 22 (F): C 176.708 176.708 173.450 3.258 RESID 22 (F): CA 54.776 54.776 55.523 -0.747 RESID 22 (F): CB 41.746 41.746 42.636 -0.890 RESID 22 (F): H 8.974 8.974 8.462 0.512 RESID 23 (P): HA 4.588 4.588 4.748 -0.160 RESID 23 (P): C 171.163 171.163 176.394 -5.231 RESID 23 (P): CA 62.417 62.417 62.413 0.004 RESID 23 (P): CB 32.655 32.655 32.639 0.016 RESID 24 (I): N 123.238 123.238 120.066 3.172 RESID 24 (I): HA 3.410 3.410 3.844 -0.434 RESID 24 (I): C 172.283 172.283 177.345 -5.062 RESID 24 (I): CA 64.046 64.046 62.889 1.157 RESID 24 (I): CB 37.449 37.449 37.848 -0.399 RESID 24 (I): H 8.199 8.199 8.498 -0.299 RESID 25 (G): N 115.962 115.962 114.326 1.636 RESID 25 (G): C 174.927 174.927 174.134 0.793 RESID 25 (G): CA 44.423 44.423 44.871 -0.448 RESID 25 (G): H 9.061 9.061 8.749 0.312 RESID 26 (T): N 117.152 117.152 117.306 -0.154 RESID 26 (T): HA 4.081 4.081 4.751 -0.670 RESID 26 (T): C 176.723 176.723 173.202 3.521 RESID 26 (T): CA 65.711 65.711 61.479 4.232 RESID 26 (T): CB 70.084 70.084 71.145 -1.061 RESID 26 (T): H 7.704 7.704 7.409 0.295 RESID 27 (Y): N 125.094 125.094 125.759 -0.665 RESID 27 (Y): HA 5.792 5.792 4.797 0.995 RESID 27 (Y): C 173.835 173.835 175.615 -1.780 RESID 27 (Y): CA 55.863 55.863 57.725 -1.863 RESID 27 (Y): CB 40.876 40.876 39.453 1.423 RESID 27 (Y): H 8.542 8.542 8.789 -0.247 RESID 28 (L): N 120.714 120.714 124.263 -3.549 RESID 28 (L): HA 4.784 4.784 4.423 0.361 RESID 28 (L): C 172.808 172.808 176.359 -3.551 RESID 28 (L): CA 53.183 53.183 53.724 -0.541 RESID 28 (L): CB 45.938 45.938 43.598 2.340 RESID 28 (L): H 9.000 9.000 8.236 0.764 RESID 29 (N): N 121.617 121.617 120.787 0.830 RESID 29 (N): HA 4.900 4.900 4.722 0.178 RESID 29 (N): C 174.783 174.783 173.776 1.007 RESID 29 (N): CA 54.232 54.232 53.115 1.117 RESID 29 (N): CB 39.191 39.191 38.943 0.248 RESID 29 (N): H 8.544 8.544 8.110 0.434 RESID 30 (Y): N 126.738 126.738 123.044 3.694 RESID 30 (Y): HA 4.686 4.686 4.687 -0.001 RESID 30 (Y): C 174.911 174.911 174.756 0.155 RESID 30 (Y): CA 56.901 56.901 56.970 -0.069 RESID 30 (Y): CB 44.842 44.842 40.866 3.976 RESID 30 (Y): H 9.324 9.324 7.961 1.363 RESID 31 (E): N 114.116 114.116 123.830 -9.714 RESID 31 (E): HA 4.710 4.710 4.569 0.141 RESID 31 (E): C 173.694 173.694 174.400 -0.706 RESID 31 (E): CA 53.119 53.119 54.251 -1.132 RESID 31 (E): CB 32.626 32.626 33.404 -0.778 RESID 31 (E): H 8.553 8.553 8.335 0.218 RESID 32 (C): N 121.086 121.086 122.259 -1.173 RESID 32 (C): HA 5.051 5.051 4.807 0.244 RESID 32 (C): C 173.553 173.553 175.578 -2.025 RESID 32 (C): CA 54.480 54.480 58.476 -3.996 RESID 32 (C): CB 37.487 37.487 27.235 10.252 RESID 32 (C): H 9.784 9.784 8.744 1.040 RESID 33 (R): N 123.418 123.418 124.400 -0.982 RESID 33 (R): C 176.822 176.822 174.380 2.442 RESID 33 (R): CA 56.311 56.311 55.244 1.067 RESID 33 (R): CB 29.343 29.343 30.137 -0.794 RESID 33 (R): H 7.898 7.898 8.749 -0.851 RESID 34 (P): HA 4.380 4.380 4.304 0.076 RESID 34 (P): CA 64.055 64.055 63.773 0.283 RESID 34 (P): CB 31.335 31.335 31.792 -0.457 RESID 35 (G): N 111.039 111.039 108.874 2.165 RESID 35 (G): C 177.546 177.546 173.301 4.245 RESID 35 (G): CA 43.899 43.899 44.856 -0.958 RESID 35 (G): H 8.378 8.378 8.539 -0.161 RESID 36 (Y): N 116.682 116.682 118.151 -1.469 RESID 36 (Y): HA 5.021 5.021 5.161 -0.140 RESID 36 (Y): C 174.005 174.005 175.588 -1.583 RESID 36 (Y): CA 56.495 56.495 56.255 0.240 RESID 36 (Y): CB 40.981 40.981 39.028 1.953 RESID 36 (Y): H 8.175 8.175 7.301 0.874 RESID 37 (S): N 115.855 115.855 120.358 -4.503 RESID 37 (S): HA 4.819 4.819 4.258 0.561 RESID 37 (S): C 175.442 175.442 175.153 0.289 RESID 37 (S): CA 56.534 56.534 60.366 -3.832 RESID 37 (S): CB 65.642 65.642 64.033 1.609 RESID 37 (S): H 9.711 9.711 8.847 0.864 RESID 38 (G): N 113.435 113.435 108.449 4.986 RESID 38 (G): C 175.876 175.876 173.229 2.647 RESID 38 (G): CA 45.268 45.268 44.758 0.510 RESID 38 (G): H 8.288 8.288 7.966 0.322 RESID 39 (R): N 124.199 124.199 123.887 0.312 RESID 39 (R): HA 4.739 4.739 4.351 0.388 RESID 39 (R): C 175.413 175.413 174.605 0.808 RESID 39 (R): CA 54.740 54.740 53.538 1.202 RESID 39 (R): CB 29.634 29.634 30.320 -0.686 RESID 39 (R): H 8.350 8.350 8.383 -0.033 RESID 40 (P): HA 4.658 4.658 4.301 0.357 RESID 40 (P): C 173.702 173.702 175.285 -1.583 RESID 40 (P): CA 64.470 64.470 63.033 1.437 RESID 40 (P): CB 32.188 32.188 32.042 0.145 RESID 41 (F): N 118.388 118.388 120.273 -1.885 RESID 41 (F): HA 5.163 5.163 4.752 0.411 RESID 41 (F): C 176.886 176.886 175.854 1.032 RESID 41 (F): CA 55.566 55.566 56.178 -0.612 RESID 41 (F): CB 41.264 41.264 41.329 -0.065 RESID 41 (F): H 8.017 8.017 7.938 0.079 RESID 42 (S): N 114.056 114.056 118.641 -4.585 RESID 42 (S): HA 5.771 5.771 4.944 0.827 RESID 42 (S): C 174.978 174.978 174.720 0.258 RESID 42 (S): CA 56.668 56.668 58.531 -1.863 RESID 42 (S): CB 66.152 66.152 63.831 2.321 RESID 42 (S): H 8.540 8.540 8.639 -0.099 RESID 43 (I): N 115.669 115.669 118.124 -2.455 RESID 43 (I): HA 5.065 5.065 4.404 0.661 RESID 43 (I): C 174.535 174.535 174.829 -0.294 RESID 43 (I): CA 60.044 60.044 59.801 0.243 RESID 43 (I): CB 40.355 40.355 38.966 1.389 RESID 43 (I): H 8.637 8.637 7.735 0.902 RESID 44 (I): N 120.215 120.215 125.266 -5.051 RESID 44 (I): HA 5.286 5.286 5.006 0.280 RESID 44 (I): C 174.033 174.033 177.592 -3.559 RESID 44 (I): CA 59.656 59.656 59.289 0.367 RESID 44 (I): CB 42.330 42.330 40.341 1.989 RESID 44 (I): H 8.687 8.687 7.694 0.993 RESID 45 (C): N 126.257 126.257 128.020 -1.763 RESID 45 (C): HA 3.752 3.752 3.998 -0.246 RESID 45 (C): C 174.946 174.946 176.415 -1.469 RESID 45 (C): CA 55.066 55.066 60.511 -5.444 RESID 45 (C): CB 38.611 38.611 24.038 14.573 RESID 45 (C): H 7.993 7.993 9.277 -1.284 RESID 46 (L): N 132.514 132.514 121.975 10.539 RESID 46 (L): HA 4.416 4.416 4.032 0.384 RESID 46 (L): C 172.195 172.195 177.128 -4.933 RESID 46 (L): CA 54.344 54.344 57.163 -2.818 RESID 46 (L): CB 44.204 44.204 42.029 2.175 RESID 46 (L): H 8.826 8.826 8.396 0.430 RESID 47 (K): N 115.254 115.254 118.974 -3.720 RESID 47 (K): HA 3.988 3.988 4.307 -0.319 RESID 47 (K): C 173.781 173.781 175.963 -2.182 RESID 47 (K): CA 57.983 57.983 55.926 2.057 RESID 47 (K): CB 31.208 31.208 32.798 -1.590 RESID 47 (K): H 7.949 7.949 7.633 0.316 RESID 48 (N): N 115.283 115.283 123.889 -8.606 RESID 48 (N): HA 4.536 4.536 4.399 0.137 RESID 48 (N): CA 53.540 53.540 54.142 -0.602 RESID 48 (N): CB 36.372 36.372 37.093 -0.721 RESID 48 (N): H 8.432 8.432 9.348 -0.916 RESID 49 (S): N 110.595 110.595 106.692 3.903 RESID 49 (S): HA 3.969 3.969 3.968 0.001 RESID 49 (S): CA 59.790 59.790 59.690 0.100 RESID 49 (S): CB 60.870 60.870 61.288 -0.418 RESID 49 (S): H 8.457 8.457 8.299 0.158 RESID 50 (V): N 117.680 117.680 117.235 0.445 RESID 50 (V): HA 4.333 4.333 3.768 0.565 RESID 50 (V): C 175.347 175.347 175.117 0.230 RESID 50 (V): CA 59.884 59.884 65.752 -5.868 RESID 50 (V): CB 34.837 34.837 33.078 1.759 RESID 50 (V): H 6.840 6.840 7.867 -1.027 RESID 51 (W): N 123.510 123.510 113.386 10.124 RESID 51 (W): HA 5.322 5.322 4.679 0.643 RESID 51 (W): C 170.736 170.736 176.713 -5.977 RESID 51 (W): CA 55.937 55.937 56.634 -0.697 RESID 51 (W): CB 30.791 30.791 30.407 0.384 RESID 51 (W): H 8.310 8.310 7.266 1.044 RESID 52 (T): N 115.962 115.962 114.071 1.891 RESID 52 (T): HA 4.656 4.656 4.240 0.416 RESID 52 (T): C 175.780 175.780 175.393 0.387 RESID 52 (T): CA 61.376 61.376 64.009 -2.633 RESID 52 (T): CB 70.723 70.723 69.201 1.522 RESID 52 (T): H 9.026 9.026 8.571 0.455 RESID 53 (G): N 108.521 108.521 108.761 -0.240 RESID 53 (G): C 174.881 174.881 174.190 0.691 RESID 53 (G): CA 45.344 45.344 44.483 0.861 RESID 53 (G): H 8.292 8.292 7.707 0.585 RESID 54 (A): N 121.857 121.857 123.510 -1.653 RESID 54 (A): HA 4.153 4.153 4.141 0.012 RESID 54 (A): C 172.786 172.786 176.907 -4.121 RESID 54 (A): CA 51.697 51.697 52.062 -0.366 RESID 54 (A): CB 19.714 19.714 17.516 2.198 RESID 54 (A): H 8.443 8.443 8.342 0.101 RESID 55 (K): N 118.318 118.318 118.025 0.293 RESID 55 (K): HA 3.744 3.744 4.473 -0.729 RESID 55 (K): C 172.519 172.519 176.010 -3.491 RESID 55 (K): CA 57.944 57.944 54.985 2.959 RESID 55 (K): CB 32.632 32.632 34.610 -1.978 RESID 55 (K): H 7.612 7.612 7.450 0.162 RESID 56 (D): N 119.214 119.214 118.024 1.190 RESID 56 (D): HA 4.117 4.117 4.478 -0.361 RESID 56 (D): C 173.700 173.700 177.022 -3.322 RESID 56 (D): CA 55.384 55.384 55.806 -0.422 RESID 56 (D): CB 39.170 39.170 40.513 -1.343 RESID 56 (D): H 8.555 8.555 8.855 -0.300 RESID 57 (R): N 116.006 116.006 118.016 -2.010 RESID 57 (R): HA 3.880 3.880 4.161 -0.281 RESID 57 (R): C 171.638 171.638 175.930 -4.292 RESID 57 (R): CA 55.927 55.927 58.049 -2.122 RESID 57 (R): CB 32.157 32.157 30.451 1.706 RESID 57 (R): H 7.352 7.352 8.545 -1.193 RESID 58 (C): N 115.000 115.000 115.282 -0.282 RESID 58 (C): HA 5.574 5.574 4.611 0.963 RESID 58 (C): C 175.576 175.576 173.851 1.725 RESID 58 (C): CA 52.852 52.852 57.800 -4.948 RESID 58 (C): CB 43.576 43.576 28.167 15.409 RESID 58 (C): H 7.587 7.587 8.030 -0.443 RESID 59 (R): N 123.440 123.440 121.386 2.054 RESID 59 (R): HA 4.760 4.760 4.526 0.234 RESID 59 (R): C 173.566 173.566 175.509 -1.943 RESID 59 (R): CA 54.239 54.239 54.813 -0.574 RESID 59 (R): CB 32.802 32.802 34.001 -1.199 RESID 59 (R): H 8.984 8.984 8.599 0.385 RESID 60 (R): N 125.644 125.644 123.043 2.601 RESID 60 (R): HA 3.651 3.651 4.621 -0.970 RESID 60 (R): C 172.119 172.119 175.754 -3.635 RESID 60 (R): CA 58.298 58.298 55.346 2.952 RESID 60 (R): CB 31.268 31.268 31.314 -0.046 RESID 60 (R): H 9.163 9.163 8.578 0.585 RESID 61 (K): N 124.217 124.217 119.888 4.329 RESID 61 (K): HA 4.117 4.117 4.356 -0.239 RESID 61 (K): C 173.791 173.791 176.107 -2.316 RESID 61 (K): CA 57.198 57.198 54.867 2.331 RESID 61 (K): CB 35.214 35.214 33.281 1.933 RESID 61 (K): H 8.601 8.601 8.291 0.310 RESID 62 (S): N 114.120 114.120 117.579 -3.459 RESID 62 (S): HA 4.765 4.765 4.389 0.376 RESID 62 (S): C 175.019 175.019 174.558 0.461 RESID 62 (S): CA 58.227 58.227 58.844 -0.617 RESID 62 (S): CB 65.387 65.387 63.977 1.410 RESID 62 (S): H 8.494 8.494 8.498 -0.004 RESID 63 (C): N 122.858 122.858 124.364 -1.506 RESID 63 (C): HA 4.068 4.068 4.484 -0.416 RESID 63 (C): C 176.076 176.076 174.643 1.433 RESID 63 (C): CA 61.267 61.267 58.983 2.284 RESID 63 (C): CB 40.768 40.768 27.983 12.785 RESID 63 (C): H 8.359 8.359 8.675 -0.316 RESID 64 (R): N 118.145 118.145 121.704 -3.559 RESID 64 (R): HA 4.166 4.166 4.670 -0.504 RESID 64 (R): C 173.077 173.077 174.238 -1.161 RESID 64 (R): CA 55.980 55.980 54.789 1.191 RESID 64 (R): CB 30.459 30.459 32.258 -1.799 RESID 64 (R): H 8.496 8.496 8.702 -0.206 RESID 65 (N): N 122.302 122.302 120.084 2.218 RESID 65 (N): HA 4.734 4.734 5.120 -0.386 RESID 65 (N): C 175.117 175.117 174.081 1.036 RESID 65 (N): CA 52.112 52.112 50.808 1.304 RESID 65 (N): CB 38.367 38.367 39.349 -0.982 RESID 65 (N): H 8.691 8.691 8.914 -0.223 RESID 67 (P): HA 4.483 4.483 4.588 -0.105 RESID 67 (P): C 172.228 172.228 176.104 -3.876 RESID 67 (P): CA 61.666 61.666 62.540 -0.874 RESID 67 (P): CB 32.487 32.487 31.511 0.976 RESID 68 (D): N 118.184 118.184 120.936 -2.752 RESID 68 (D): HA 4.642 4.642 4.439 0.203 RESID 68 (D): C 173.951 173.951 175.402 -1.451 RESID 68 (D): CA 53.179 53.179 53.507 -0.328 RESID 68 (D): CB 40.499 40.499 40.198 0.301 RESID 68 (D): H 8.201 8.201 8.064 0.137 RESID 69 (P): HA 4.236 4.236 4.510 -0.274 RESID 69 (P): C 172.350 172.350 177.477 -5.127 RESID 69 (P): CA 61.911 61.911 62.178 -0.267 RESID 69 (P): CB 31.235 31.235 32.998 -1.763 RESID 70 (V): N 125.745 125.745 118.217 7.528 RESID 70 (V): HA 3.659 3.659 3.702 -0.043 RESID 70 (V): C 171.231 171.231 177.291 -6.060 RESID 70 (V): CA 64.664 64.664 65.464 -0.800 RESID 70 (V): CB 30.851 30.851 31.701 -0.850 RESID 70 (V): H 8.251 8.251 8.652 -0.402 RESID 71 (N): N 119.702 119.702 117.652 2.050 RESID 71 (N): HA 4.001 4.001 4.639 -0.638 RESID 71 (N): C 176.167 176.167 176.039 0.128 RESID 71 (N): CA 55.520 55.520 52.701 2.819 RESID 71 (N): CB 36.242 36.242 38.548 -2.306 RESID 71 (N): H 8.994 8.994 8.254 0.740 RESID 72 (G): N 104.254 104.254 107.845 -3.591 RESID 72 (G): C 177.732 177.732 174.858 2.874 RESID 72 (G): CA 47.098 47.098 45.618 1.480 RESID 72 (G): H 7.637 7.637 7.864 -0.227 RESID 73 (M): N 116.529 116.529 118.216 -1.687 RESID 73 (M): HA 4.887 4.887 4.021 0.866 RESID 73 (M): C 175.128 175.128 176.824 -1.696 RESID 73 (M): CA 54.890 54.890 57.158 -2.268 RESID 73 (M): CB 36.837 36.837 32.981 3.856 RESID 73 (M): H 8.819 8.819 7.543 1.276 RESID 74 (V): N 122.511 122.511 117.640 4.871 RESID 74 (V): HA 4.603 4.603 3.796 0.807 RESID 74 (V): C 176.573 176.573 175.416 1.157 RESID 74 (V): CA 59.009 59.009 62.969 -3.960 RESID 74 (V): CB 34.502 34.502 30.795 3.707 RESID 74 (V): H 8.796 8.796 7.582 1.214 RESID 75 (H): N 125.200 125.200 127.900 -2.700 RESID 75 (H): HA 4.714 4.714 4.563 0.151 RESID 75 (H): C 175.500 175.500 174.055 1.445 RESID 75 (H): CA 53.685 53.685 55.748 -2.062 RESID 75 (H): CB 29.008 29.008 30.333 -1.325 RESID 75 (H): H 8.977 8.977 7.929 1.048 RESID 76 (V): N 127.456 127.456 126.535 0.921 RESID 76 (V): HA 4.172 4.172 4.288 -0.116 RESID 76 (V): C 173.257 173.257 175.168 -1.911 RESID 76 (V): CA 62.198 62.198 60.761 1.437 RESID 76 (V): CB 31.340 31.340 32.454 -1.114 RESID 76 (V): H 8.926 8.926 8.569 0.357 RESID 77 (I): N 126.756 126.756 129.541 -2.785 RESID 77 (I): HA 4.151 4.151 3.875 0.276 RESID 77 (I): C 172.744 172.744 177.338 -4.594 RESID 77 (I): CA 62.934 62.934 63.981 -1.047 RESID 77 (I): CB 39.172 39.172 38.096 1.077 RESID 77 (I): H 7.978 7.978 8.309 -0.331 RESID 78 (K): N 123.427 123.427 118.957 4.470 RESID 78 (K): HA 4.577 4.577 4.388 0.189 RESID 78 (K): C 172.800 172.800 177.235 -4.435 RESID 78 (K): CA 55.383 55.383 55.935 -0.553 RESID 78 (K): CB 32.852 32.852 32.767 0.085 RESID 78 (K): H 9.415 9.415 8.312 1.103 RESID 79 (G): N 108.777 108.777 107.897 0.880 RESID 79 (G): C 176.221 176.221 174.136 2.085 RESID 79 (G): CA 44.882 44.882 45.195 -0.313 RESID 79 (G): H 7.857 7.857 8.483 -0.626 RESID 80 (I): N 109.131 109.131 116.177 -7.046 RESID 80 (I): HA 4.958 4.958 4.233 0.725 RESID 80 (I): C 174.883 174.883 173.740 1.143 RESID 80 (I): CA 60.657 60.657 61.112 -0.455 RESID 80 (I): CB 38.711 38.711 36.395 2.316 RESID 80 (I): H 8.076 8.076 8.137 -0.061 RESID 81 (Q): N 116.732 116.732 120.115 -3.383 RESID 81 (Q): HA 4.666 4.666 4.535 0.131 RESID 81 (Q): C 172.989 172.989 174.335 -1.346 RESID 81 (Q): CA 55.501 55.501 53.851 1.650 RESID 81 (Q): CB 30.674 30.674 32.899 -2.225 RESID 81 (Q): H 7.682 7.682 7.843 -0.161 RESID 82 (F): N 119.773 119.773 122.716 -2.943 RESID 82 (F): HA 3.880 3.880 4.006 -0.126 RESID 82 (F): C 173.680 173.680 176.278 -2.598 RESID 82 (F): CA 58.685 58.685 59.335 -0.650 RESID 82 (F): CB 40.119 40.119 38.719 1.400 RESID 82 (F): H 8.615 8.615 8.931 -0.316 RESID 83 (G): N 119.507 119.507 116.409 3.098 RESID 83 (G): C 174.662 174.662 174.168 0.494 RESID 83 (G): CA 44.491 44.491 44.669 -0.178 RESID 83 (G): H 9.086 9.086 8.483 0.603 RESID 84 (S): N 118.128 118.128 118.067 0.061 RESID 84 (S): HA 4.415 4.415 4.511 -0.096 RESID 84 (S): C 177.247 177.247 173.432 3.815 RESID 84 (S): CA 60.111 60.111 58.971 1.140 RESID 84 (S): CB 64.281 64.281 64.522 -0.241 RESID 84 (S): H 8.573 8.573 7.785 0.788 RESID 85 (Q): N 119.913 119.913 122.862 -2.949 RESID 85 (Q): HA 5.819 5.819 5.750 0.069 RESID 85 (Q): C 172.795 172.795 175.103 -2.308 RESID 85 (Q): CA 54.165 54.165 54.250 -0.085 RESID 85 (Q): CB 32.744 32.744 32.334 0.410 RESID 85 (Q): H 8.211 8.211 8.519 -0.308 RESID 86 (I): N 119.724 119.724 119.431 0.293 RESID 86 (I): HA 4.757 4.757 5.179 -0.422 RESID 86 (I): C 174.969 174.969 173.992 0.977 RESID 86 (I): CA 59.827 59.827 58.552 1.275 RESID 86 (I): CB 40.794 40.794 41.748 -0.955 RESID 86 (I): H 9.215 9.215 8.879 0.336 RESID 87 (K): N 117.135 117.135 119.391 -2.256 RESID 87 (K): HA 5.235 5.235 4.976 0.259 RESID 87 (K): C 174.599 174.599 175.662 -1.063 RESID 87 (K): CA 53.713 53.713 54.376 -0.662 RESID 87 (K): CB 36.827 36.827 34.780 2.047 RESID 87 (K): H 7.600 7.600 8.648 -1.048 RESID 88 (Y): N 119.004 119.004 122.975 -3.971 RESID 88 (Y): HA 5.422 5.422 4.655 0.767 RESID 88 (Y): C 174.407 174.407 174.838 -0.431 RESID 88 (Y): CA 56.935 56.935 56.768 0.167 RESID 88 (Y): CB 43.959 43.959 38.218 5.741 RESID 88 (Y): H 8.601 8.601 9.417 -0.816 RESID 89 (S): N 113.228 113.228 116.268 -3.040 RESID 89 (S): HA 4.668 4.668 4.782 -0.114 RESID 89 (S): C 177.136 177.136 174.570 2.566 RESID 89 (S): CA 57.291 57.291 59.003 -1.712 RESID 89 (S): CB 66.534 66.534 64.117 2.417 RESID 89 (S): H 9.007 9.007 8.121 0.886 RESID 90 (C): N 116.009 116.009 122.488 -6.479 RESID 90 (C): HA 5.421 5.421 4.447 0.974 RESID 90 (C): C 173.812 173.812 174.543 -0.731 RESID 90 (C): CA 53.084 53.084 58.294 -5.210 RESID 90 (C): CB 41.404 41.404 27.003 14.401 RESID 90 (C): H 8.806 8.806 8.001 0.805 RESID 91 (T): N 120.813 120.813 110.305 10.508 RESID 91 (T): HA 3.994 3.994 4.375 -0.381 RESID 91 (T): C 176.445 176.445 174.111 2.334 RESID 91 (T): CA 63.440 63.440 61.057 2.383 RESID 91 (T): CB 69.608 69.608 71.244 -1.636 RESID 91 (T): H 8.737 8.737 6.425 2.312 RESID 92 (K): N 124.963 124.963 123.342 1.621 RESID 92 (K): HA 4.104 4.104 4.180 -0.076 RESID 92 (K): C 172.310 172.310 177.938 -5.628 RESID 92 (K): CA 58.887 58.887 58.201 0.686 RESID 92 (K): CB 32.139 32.139 32.551 -0.412 RESID 92 (K): H 8.325 8.325 8.489 -0.164 RESID 93 (G): N 113.608 113.608 108.234 5.374 RESID 93 (G): C 175.127 175.127 173.255 1.872 RESID 93 (G): CA 44.711 44.711 44.430 0.281 RESID 93 (G): H 8.827 8.827 8.059 0.768 RESID 94 (Y): N 119.900 119.900 120.723 -0.823 RESID 94 (Y): HA 4.642 4.642 4.829 -0.187 RESID 94 (Y): C 174.548 174.548 173.266 1.282 RESID 94 (Y): CA 57.158 57.158 55.911 1.247 RESID 94 (Y): CB 40.194 40.194 40.240 -0.046 RESID 94 (Y): H 8.281 8.281 7.682 0.599 RESID 95 (R): N 122.431 122.431 119.673 2.758 RESID 95 (R): HA 4.528 4.528 4.025 0.503 RESID 95 (R): C 175.179 175.179 173.713 1.466 RESID 95 (R): CA 54.553 54.553 54.236 0.317 RESID 95 (R): CB 32.201 32.201 32.782 -0.581 RESID 95 (R): H 9.608 9.608 8.115 1.493 RESID 96 (L): N 125.652 125.652 122.991 2.661 RESID 96 (L): HA 4.662 4.662 4.635 0.027 RESID 96 (L): C 172.420 172.420 176.559 -4.139 RESID 96 (L): CA 56.503 56.503 53.567 2.936 RESID 96 (L): CB 42.806 42.806 43.948 -1.142 RESID 96 (L): H 8.231 8.231 8.229 0.002 RESID 97 (I): N 131.597 131.597 123.822 7.775 RESID 97 (I): HA 4.240 4.240 3.866 0.374 RESID 97 (I): C 174.158 174.158 177.072 -2.914 RESID 97 (I): CA 61.169 61.169 62.217 -1.048 RESID 97 (I): CB 37.803 37.803 37.529 0.274 RESID 97 (I): H 9.661 9.661 8.587 1.074 RESID 98 (G): N 116.731 116.731 107.017 9.714 RESID 98 (G): C 176.923 176.923 174.194 2.729 RESID 98 (G): CA 43.064 43.064 44.166 -1.102 RESID 98 (G): H 8.465 8.465 7.778 0.687 RESID 99 (S): N 116.632 116.632 116.658 -0.026 RESID 99 (S): HA 4.509 4.509 4.417 0.092 RESID 99 (S): C 175.013 175.013 175.497 -0.484 RESID 99 (S): CA 58.328 58.328 58.086 0.242 RESID 99 (S): CB 63.996 63.996 62.212 1.784 RESID 99 (S): H 8.759 8.759 8.482 0.277 RESID 100 (S): N 116.696 116.696 123.400 -6.704 RESID 100 (S): HA 4.447 4.447 4.316 0.131 RESID 100 (S): C 175.403 175.403 173.841 1.562 RESID 100 (S): CA 59.209 59.209 61.097 -1.888 RESID 100 (S): CB 64.035 64.035 63.797 0.238 RESID 100 (S): H 8.617 8.617 8.110 0.507 RESID 101 (S): N 115.247 115.247 112.624 2.623 RESID 101 (S): HA 5.346 5.346 5.434 -0.088 RESID 101 (S): C 176.888 176.888 172.972 3.916 RESID 101 (S): CA 57.021 57.021 56.386 0.635 RESID 101 (S): CB 66.391 66.391 66.468 -0.077 RESID 101 (S): H 7.952 7.952 7.584 0.368 RESID 102 (A): N 121.438 121.438 124.134 -2.696 RESID 102 (A): HA 5.087 5.087 5.254 -0.167 RESID 102 (A): C 173.807 173.807 176.327 -2.520 RESID 102 (A): CA 51.823 51.823 50.584 1.239 RESID 102 (A): CB 24.071 24.071 22.324 1.747 RESID 102 (A): H 8.286 8.286 8.592 -0.306 RESID 103 (T): N 118.007 118.007 118.382 -0.375 RESID 103 (T): HA 5.560 5.560 5.399 0.161 RESID 103 (T): C 176.159 176.159 174.048 2.111 RESID 103 (T): CA 61.342 61.342 61.288 0.054 RESID 103 (T): CB 71.171 71.171 71.061 0.110 RESID 103 (T): H 9.636 9.636 9.767 -0.131 RESID 104 (C): N 127.602 127.602 127.601 0.001 RESID 104 (C): HA 4.366 4.366 5.063 -0.697 RESID 104 (C): C 174.892 174.892 174.883 0.009 RESID 104 (C): CA 55.479 55.479 59.210 -3.731 RESID 104 (C): CB 39.185 39.185 26.187 12.998 RESID 104 (C): H 8.338 8.338 8.532 -0.194 RESID 105 (I): N 126.775 126.775 123.699 3.076 RESID 105 (I): HA 4.909 4.909 5.041 -0.132 RESID 105 (I): C 174.390 174.390 173.899 0.491 RESID 105 (I): CA 60.221 60.221 58.751 1.470 RESID 105 (I): CB 42.522 42.522 41.382 1.140 RESID 105 (I): H 9.375 9.375 9.297 0.078 RESID 106 (I): N 118.256 118.256 122.868 -4.612 RESID 106 (I): HA 4.070 4.070 4.203 -0.133 RESID 106 (I): C 172.560 172.560 176.900 -4.340 RESID 106 (I): CA 61.889 61.889 60.395 1.494 RESID 106 (I): CB 39.685 39.685 36.906 2.779 RESID 106 (I): H 8.041 8.041 8.450 -0.409 RESID 107 (S): N 120.167 120.167 123.000 -2.833 RESID 107 (S): HA 4.376 4.376 4.434 -0.058 RESID 107 (S): C 174.594 174.594 175.461 -0.867 RESID 107 (S): CA 57.111 57.111 58.614 -1.503 RESID 107 (S): CB 63.835 63.835 64.211 -0.376 RESID 107 (S): H 8.013 8.013 8.942 -0.929 RESID 108 (G): N 119.089 119.089 110.707 8.382 RESID 108 (G): C 174.665 174.665 174.492 0.173 RESID 108 (G): CA 47.488 47.488 45.310 2.178 RESID 108 (G): H 9.116 9.116 7.580 1.536 RESID 109 (D): N 127.143 127.143 123.173 3.970 RESID 109 (D): HA 4.761 4.761 4.518 0.243 RESID 109 (D): C 173.724 173.724 176.316 -2.592 RESID 109 (D): CA 53.723 53.723 55.585 -1.862 RESID 109 (D): CB 41.232 41.232 41.393 -0.161 RESID 109 (D): H 8.845 8.845 8.548 0.297 RESID 110 (T): N 115.044 115.044 109.708 5.336 RESID 110 (T): HA 4.663 4.663 4.472 0.191 RESID 110 (T): C 175.636 175.636 172.458 3.178 RESID 110 (T): CA 58.612 58.612 60.369 -1.757 RESID 110 (T): CB 71.146 71.146 70.601 0.545 RESID 110 (T): H 8.134 8.134 7.536 0.598 RESID 111 (V): N 115.728 115.728 118.836 -3.108 RESID 111 (V): HA 5.315 5.315 5.098 0.217 RESID 111 (V): C 174.752 174.752 175.116 -0.364 RESID 111 (V): CA 58.641 58.641 59.552 -0.911 RESID 111 (V): CB 33.824 33.824 33.050 0.774 RESID 111 (V): H 8.310 8.310 8.399 -0.089 RESID 112 (I): N 117.116 117.116 118.965 -1.849 RESID 112 (I): HA 4.506 4.506 4.672 -0.166 RESID 112 (I): C 174.637 174.637 174.116 0.521 RESID 112 (I): CA 59.495 59.495 58.702 0.793 RESID 112 (I): CB 43.191 43.191 41.386 1.805 RESID 112 (I): H 8.945 8.945 8.792 0.153 RESID 113 (W): N 121.755 121.755 121.607 0.148 RESID 113 (W): HA 5.107 5.107 5.060 0.047 RESID 113 (W): C 170.413 170.413 177.074 -6.661 RESID 113 (W): CA 56.377 56.377 56.148 0.229 RESID 113 (W): CB 30.296 30.296 31.105 -0.809 RESID 113 (W): H 7.567 7.567 8.657 -1.090 RESID 114 (D): N 123.286 123.286 120.066 3.220 RESID 114 (D): HA 4.207 4.207 4.500 -0.293 RESID 114 (D): C 174.083 174.083 176.317 -2.234 RESID 114 (D): CA 55.401 55.401 54.360 1.041 RESID 114 (D): CB 40.149 40.149 41.232 -1.083 RESID 114 (D): H 9.451 9.451 8.420 1.031 RESID 115 (Q): N 116.139 116.139 119.587 -3.448 RESID 115 (Q): HA 4.745 4.745 4.163 0.582 RESID 115 (Q): C 173.639 173.639 176.592 -2.953 RESID 115 (Q): CA 53.183 53.183 56.374 -3.191 RESID 115 (Q): CB 32.323 32.323 28.945 3.378 RESID 115 (Q): H 7.305 7.305 8.027 -0.722 RESID 116 (E): N 120.881 120.881 123.912 -3.031 RESID 116 (E): HA 4.330 4.330 4.188 0.142 RESID 116 (E): C 173.578 173.578 176.530 -2.952 RESID 116 (E): CA 55.157 55.157 57.879 -2.721 RESID 116 (E): CB 30.215 30.215 30.069 0.146 RESID 116 (E): H 8.615 8.615 8.591 0.024 RESID 117 (T): N 119.889 119.889 111.301 8.588 RESID 117 (T): HA 3.609 3.609 4.396 -0.786 RESID 117 (T): C 176.699 176.699 171.709 4.990 RESID 117 (T): CA 61.757 61.757 60.345 1.412 RESID 117 (T): CB 69.799 69.799 69.608 0.191 RESID 117 (T): H 8.075 8.075 7.521 0.554 RESID 118 (P): HA 4.532 4.532 4.398 0.134 RESID 118 (P): C 175.300 175.300 175.930 -0.630 RESID 118 (P): CA 62.360 62.360 62.703 -0.343 RESID 118 (P): CB 32.888 32.888 32.124 0.764 RESID 119 (I): N 114.729 114.729 121.264 -6.535 RESID 119 (I): HA 4.287 4.287 4.287 -0.000 RESID 119 (I): C 174.748 174.748 174.985 -0.237 RESID 119 (I): CA 59.242 59.242 60.464 -1.222 RESID 119 (I): CB 41.184 41.184 41.866 -0.682 RESID 119 (I): H 7.874 7.874 8.005 -0.131 RESID 120 (C): N 123.444 123.444 126.998 -3.554 RESID 120 (C): HA 5.550 5.550 4.904 0.646 RESID 120 (C): C 175.583 175.583 175.296 0.287 RESID 120 (C): CA 53.694 53.694 58.276 -4.582 RESID 120 (C): CB 41.450 41.450 27.071 14.379 RESID 120 (C): H 8.583 8.583 8.706 -0.123 RESID 121 (D): N 124.459 124.459 125.088 -0.629 RESID 121 (D): HA 5.307 5.307 4.499 0.808 RESID 121 (D): C 174.495 174.495 176.343 -1.848 RESID 121 (D): CA 52.217 52.217 55.252 -3.035 RESID 121 (D): CB 44.403 44.403 41.507 2.897 RESID 121 (D): H 9.309 9.309 8.616 0.693 N HA C CA CB H RESID 3 (N): 4.067 0.436 1.005 -1.046 2.487 0.325 RESID 4 (A): 3.223 -0.260 -3.093 -0.812 -1.204 0.180 RESID 5 (P): ----- -0.723 -4.100 -1.735 -0.814 ----- RESID 6 (E): 6.414 -0.252 -1.667 0.358 0.763 0.411 RESID 7 (W): 1.735 -0.850 -0.644 2.302 -0.822 0.192 RESID 8 (L): -5.870 0.264 ----- -0.058 -0.730 0.048 RESID 9 (P): ----- -0.267 -3.960 -0.451 0.013 ----- RESID 10 (F): -8.990 -0.355 0.213 -3.430 2.784 -1.824 RESID 11 (A): 3.152 -0.254 -0.446 1.453 3.003 -0.724 RESID 12 (R): -4.684 -0.052 4.579 ----- 0.017 1.353 RESID 13 (P): ----- -0.889 -5.808 -0.911 -0.463 ----- RESID 14 (T): 2.596 -0.445 -1.270 -0.009 -0.977 -0.208 RESID 15 (Q): 1.252 0.092 -1.663 -3.008 2.258 -0.158 RESID 16 (L): 4.191 -0.076 -5.918 -2.148 0.232 0.498 RESID 17 (T): 4.108 0.945 -0.099 -4.788 1.586 0.141 RESID 18 (D): 3.717 0.012 -1.705 -1.655 -2.554 0.837 RESID 19 (E): 1.925 -0.481 -2.481 1.061 0.553 0.800 RESID 20 (F): -3.604 0.315 -1.587 -4.782 0.821 -0.385 RESID 21 (E): -0.740 0.192 -0.545 -1.727 -0.990 -0.809 RESID 22 (F): -1.664 -0.045 3.258 -0.747 -0.890 0.512 RESID 23 (P): ----- -0.160 -5.231 0.004 0.016 ----- RESID 24 (I): 3.172 -0.434 -5.062 1.157 -0.399 -0.299 RESID 25 (G): 1.636 ----- 0.793 -0.448 ----- 0.312 RESID 26 (T): -0.154 -0.670 3.521 4.232 -1.061 0.295 RESID 27 (Y): -0.665 0.995 -1.780 -1.863 1.423 -0.247 RESID 28 (L): -3.549 0.361 -3.551 -0.541 2.340 0.764 RESID 29 (N): 0.830 0.178 1.007 1.117 0.248 0.434 RESID 30 (Y): 3.694 -0.001 0.155 -0.069 3.976 1.363 RESID 31 (E): -9.714 0.141 -0.706 -1.132 -0.778 0.218 RESID 32 (C): -1.173 0.244 -2.025 -3.996 10.252 1.040 RESID 33 (R): -0.982 ----- 2.442 1.067 -0.794 -0.851 RESID 34 (P): ----- 0.076 ----- 0.283 -0.457 ----- RESID 35 (G): 2.165 ----- 4.245 -0.958 ----- -0.161 RESID 36 (Y): -1.469 -0.140 -1.583 0.240 1.953 0.874 RESID 37 (S): -4.503 0.561 0.289 -3.832 1.609 0.864 RESID 38 (G): 4.986 ----- 2.647 0.510 ----- 0.322 RESID 39 (R): 0.312 0.388 0.808 1.202 -0.686 -0.033 RESID 40 (P): ----- 0.357 -1.583 1.437 0.145 ----- RESID 41 (F): -1.885 0.411 1.032 -0.612 -0.065 0.079 RESID 42 (S): -4.585 0.827 0.258 -1.863 2.321 -0.099 RESID 43 (I): -2.455 0.661 -0.294 0.243 1.389 0.902 RESID 44 (I): -5.051 0.280 -3.559 0.367 1.989 0.993 RESID 45 (C): -1.763 -0.246 -1.469 -5.444 14.573 -1.284 RESID 46 (L): 10.539 0.384 -4.933 -2.818 2.175 0.430 RESID 47 (K): -3.720 -0.319 -2.182 2.057 -1.590 0.316 RESID 48 (N): -8.606 0.137 ----- -0.602 -0.721 -0.916 RESID 49 (S): 3.903 0.001 ----- 0.100 -0.418 0.158 RESID 50 (V): 0.445 0.565 0.230 -5.868 1.759 -1.027 RESID 51 (W): 10.124 0.643 -5.977 -0.697 0.384 1.044 RESID 52 (T): 1.891 0.416 0.387 -2.633 1.522 0.455 RESID 53 (G): -0.240 ----- 0.691 0.861 ----- 0.585 RESID 54 (A): -1.653 0.012 -4.121 -0.366 2.198 0.101 RESID 55 (K): 0.293 -0.729 -3.491 2.959 -1.978 0.162 RESID 56 (D): 1.190 -0.361 -3.322 -0.422 -1.343 -0.300 RESID 57 (R): -2.010 -0.281 -4.292 -2.122 1.706 -1.193 RESID 58 (C): -0.282 0.963 1.725 -4.948 15.409 -0.443 RESID 59 (R): 2.054 0.234 -1.943 -0.574 -1.199 0.385 RESID 60 (R): 2.601 -0.970 -3.635 2.952 -0.046 0.585 RESID 61 (K): 4.329 -0.239 -2.316 2.331 1.933 0.310 RESID 62 (S): -3.459 0.376 0.461 -0.617 1.410 -0.004 RESID 63 (C): -1.506 -0.416 1.433 2.284 12.785 -0.316 RESID 64 (R): -3.559 -0.504 -1.161 1.191 -1.799 -0.206 RESID 65 (N): 2.218 -0.386 1.036 1.304 -0.982 -0.223 RESID 67 (P): ----- -0.105 -3.876 -0.874 0.976 ----- RESID 68 (D): -2.752 0.203 -1.451 -0.328 0.301 0.137 RESID 69 (P): ----- -0.274 -5.127 -0.267 -1.763 ----- RESID 70 (V): 7.528 -0.043 -6.060 -0.800 -0.850 -0.402 RESID 71 (N): 2.050 -0.638 0.128 2.819 -2.306 0.740 RESID 72 (G): -3.591 ----- 2.874 1.480 ----- -0.227 RESID 73 (M): -1.687 0.866 -1.696 -2.268 3.856 1.276 RESID 74 (V): 4.871 0.807 1.157 -3.960 3.707 1.214 RESID 75 (H): -2.700 0.151 1.445 -2.062 -1.325 1.048 RESID 76 (V): 0.921 -0.116 -1.911 1.437 -1.114 0.357 RESID 77 (I): -2.785 0.276 -4.594 -1.047 1.077 -0.331 RESID 78 (K): 4.470 0.189 -4.435 -0.553 0.085 1.103 RESID 79 (G): 0.880 ----- 2.085 -0.313 ----- -0.626 RESID 80 (I): -7.046 0.725 1.143 -0.455 2.316 -0.061 RESID 81 (Q): -3.383 0.131 -1.346 1.650 -2.225 -0.161 RESID 82 (F): -2.943 -0.126 -2.598 -0.650 1.400 -0.316 RESID 83 (G): 3.098 ----- 0.494 -0.178 ----- 0.603 RESID 84 (S): 0.061 -0.096 3.815 1.140 -0.241 0.788 RESID 85 (Q): -2.949 0.069 -2.308 -0.085 0.410 -0.308 RESID 86 (I): 0.293 -0.422 0.977 1.275 -0.955 0.336 RESID 87 (K): -2.256 0.259 -1.063 -0.662 2.047 -1.048 RESID 88 (Y): -3.971 0.767 -0.431 0.167 5.741 -0.816 RESID 89 (S): -3.040 -0.114 2.566 -1.712 2.417 0.886 RESID 90 (C): -6.479 0.974 -0.731 -5.210 14.401 0.805 RESID 91 (T): 10.508 -0.381 2.334 2.383 -1.636 2.312 RESID 92 (K): 1.621 -0.076 -5.628 0.686 -0.412 -0.164 RESID 93 (G): 5.374 ----- 1.872 0.281 ----- 0.768 RESID 94 (Y): -0.823 -0.187 1.282 1.247 -0.046 0.599 RESID 95 (R): 2.758 0.503 1.466 0.317 -0.581 1.493 RESID 96 (L): 2.661 0.027 -4.139 2.936 -1.142 0.002 RESID 97 (I): 7.775 0.374 -2.914 -1.048 0.274 1.074 RESID 98 (G): 9.714 ----- 2.729 -1.102 ----- 0.687 RESID 99 (S): -0.026 0.092 -0.484 0.242 1.784 0.277 RESID 100 (S): -6.704 0.131 1.562 -1.888 0.238 0.507 RESID 101 (S): 2.623 -0.088 3.916 0.635 -0.077 0.368 RESID 102 (A): -2.696 -0.167 -2.520 1.239 1.747 -0.306 RESID 103 (T): -0.375 0.161 2.111 0.054 0.110 -0.131 RESID 104 (C): 0.001 -0.697 0.009 -3.731 12.998 -0.194 RESID 105 (I): 3.076 -0.132 0.491 1.470 1.140 0.078 RESID 106 (I): -4.612 -0.133 -4.340 1.494 2.779 -0.409 RESID 107 (S): -2.833 -0.058 -0.867 -1.503 -0.376 -0.929 RESID 108 (G): 8.382 ----- 0.173 2.178 ----- 1.536 RESID 109 (D): 3.970 0.243 -2.592 -1.862 -0.161 0.297 RESID 110 (T): 5.336 0.191 3.178 -1.757 0.545 0.598 RESID 111 (V): -3.108 0.217 -0.364 -0.911 0.774 -0.089 RESID 112 (I): -1.849 -0.166 0.521 0.793 1.805 0.153 RESID 113 (W): 0.148 0.047 -6.661 0.229 -0.809 -1.090 RESID 114 (D): 3.220 -0.293 -2.234 1.041 -1.083 1.031 RESID 115 (Q): -3.448 0.582 -2.953 -3.191 3.378 -0.722 RESID 116 (E): -3.031 0.142 -2.952 -2.721 0.146 0.024 RESID 117 (T): 8.588 -0.786 4.990 1.412 0.191 0.554 RESID 118 (P): ----- 0.134 -0.630 -0.343 0.764 ----- RESID 119 (I): -6.535 -0.000 -0.237 -1.222 -0.682 -0.131 RESID 120 (C): -3.554 0.646 0.287 -4.582 14.379 -0.123 RESID 121 (D): -0.629 0.808 -1.848 -3.035 2.897 0.693 DATA CS_STAT_INFO N RMS: 4.200 ppm Count: 110 Average Difference: -0.149 +/- 4.217 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 128 Average Difference: -0.069 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 2.767 ppm Count: 115 Average Difference: 0.898 +/- 2.628 ppm DATA CS_STAT_INFO CA RMS: 2.044 ppm Count: 118 Average Difference: 0.503 +/- 1.989 ppm DATA CS_STAT_INFO CB RMS: 4.207 ppm Count: 109 Average Difference: -1.468 +/- 3.961 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 110 Average Difference: -0.193 +/- 0.686 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.675 -0.708 RESID 2 (C): HA 4.527 4.527 4.438 0.089 RESID 2 (C): C 174.023 174.023 175.124 -1.101 RESID 2 (C): CA 58.972 58.972 58.964 0.008 RESID 2 (C): CB 45.059 45.059 27.171 17.888 RESID 2 (C): H 9.327 9.327 8.222 1.105 RESID 3 (N): N 119.722 119.722 115.672 4.050 RESID 3 (N): HA 5.249 5.249 4.425 0.824 RESID 3 (N): C 175.027 175.027 174.623 0.404 RESID 3 (N): CA 52.513 52.513 53.572 -1.059 RESID 3 (N): CB 39.643 39.643 37.721 1.922 RESID 3 (N): H 8.686 8.686 8.265 0.421 RESID 4 (A): N 122.403 122.403 118.508 3.895 RESID 4 (A): HA 4.429 4.429 4.603 -0.174 RESID 4 (A): C 173.517 173.517 176.648 -3.131 RESID 4 (A): CA 51.813 51.813 52.378 -0.565 RESID 4 (A): CB 16.987 16.987 18.341 -1.355 RESID 4 (A): H 8.401 8.401 8.188 0.213 RESID 5 (P): HA 3.908 3.908 4.493 -0.585 RESID 5 (P): C 172.806 172.806 176.874 -4.068 RESID 5 (P): CA 62.451 62.451 63.807 -1.356 RESID 5 (P): CB 31.552 31.552 32.252 -0.699 RESID 6 (E): N 121.296 121.296 114.699 6.597 RESID 6 (E): HA 4.191 4.191 4.393 -0.202 RESID 6 (E): C 172.835 172.835 173.903 -1.068 RESID 6 (E): CA 56.175 56.175 55.621 0.554 RESID 6 (E): CB 29.964 29.964 30.008 -0.044 RESID 6 (E): H 8.443 8.443 8.022 0.421 RESID 7 (W): N 124.746 124.746 123.670 1.076 RESID 7 (W): HA 3.932 3.932 4.740 -0.808 RESID 7 (W): C 174.236 174.236 174.813 -0.577 RESID 7 (W): CA 59.912 59.912 57.245 2.667 RESID 7 (W): CB 29.033 29.033 29.853 -0.820 RESID 7 (W): H 8.674 8.674 8.494 0.180 RESID 8 (L): N 125.782 125.782 130.789 -5.007 RESID 8 (L): HA 4.556 4.556 4.356 0.200 RESID 8 (L): CA 49.965 49.965 50.558 -0.593 RESID 8 (L): CB 42.893 42.893 43.801 -0.908 RESID 8 (L): H 7.922 7.922 8.058 -0.136 RESID 9 (P): HA 3.598 3.598 3.055 0.543 RESID 9 (P): C 172.961 172.961 177.843 -4.882 RESID 9 (P): CA 63.540 63.540 64.369 -0.829 RESID 9 (P): CB 31.437 31.437 31.164 0.273 RESID 10 (F): N 106.863 106.863 115.351 -8.488 RESID 10 (F): HA 3.609 3.609 4.107 -0.498 RESID 10 (F): C 175.535 175.535 175.548 -0.013 RESID 10 (F): CA 53.857 53.857 57.673 -3.816 RESID 10 (F): CB 40.775 40.775 37.977 2.798 RESID 10 (F): H 5.588 5.588 7.497 -1.909 RESID 11 (A): N 121.214 121.214 118.741 2.473 RESID 11 (A): HA 5.143 5.143 5.059 0.084 RESID 11 (A): C 175.918 175.918 175.054 0.864 RESID 11 (A): CA 51.868 51.868 51.001 0.867 RESID 11 (A): CB 24.730 24.730 22.095 2.635 RESID 11 (A): H 6.349 6.349 7.256 -0.907 RESID 12 (R): N 117.160 117.160 121.758 -4.598 RESID 12 (R): HA 4.697 4.697 4.755 -0.058 RESID 12 (R): C 178.499 178.499 173.464 5.035 RESID 12 (R): CB 30.865 30.865 29.531 1.334 RESID 12 (R): H 9.219 9.219 7.781 1.438 RESID 13 (P): HA 3.669 3.669 4.576 -0.907 RESID 13 (P): C 171.555 171.555 177.909 -6.354 RESID 13 (P): CA 61.381 61.381 61.982 -0.601 RESID 13 (P): CB 31.548 31.548 32.180 -0.632 RESID 14 (T): N 112.823 112.823 114.498 -1.675 RESID 14 (T): HA 3.905 3.905 3.991 -0.086 RESID 14 (T): C 174.364 174.364 175.982 -1.618 RESID 14 (T): CA 63.180 63.180 65.082 -1.902 RESID 14 (T): CB 68.154 68.154 68.971 -0.816 RESID 14 (T): H 8.062 8.062 8.189 -0.127 RESID 15 (Q): N 119.736 119.736 119.066 0.670 RESID 15 (Q): HA 4.501 4.501 4.430 0.071 RESID 15 (Q): C 174.815 174.815 177.439 -2.624 RESID 15 (Q): CA 54.367 54.367 57.782 -3.415 RESID 15 (Q): CB 31.116 31.116 29.036 2.080 RESID 15 (Q): H 7.758 7.758 8.201 -0.443 RESID 16 (L): N 124.583 124.583 120.883 3.700 RESID 16 (L): HA 4.361 4.361 4.087 0.274 RESID 16 (L): C 172.167 172.167 178.396 -6.229 RESID 16 (L): CA 55.297 55.297 57.688 -2.392 RESID 16 (L): CB 42.034 42.034 41.796 0.238 RESID 16 (L): H 8.458 8.458 7.826 0.632 RESID 17 (T): N 116.730 116.730 113.514 3.216 RESID 17 (T): HA 4.633 4.633 3.776 0.857 RESID 17 (T): C 175.703 175.703 175.295 0.408 RESID 17 (T): CA 60.358 60.358 65.400 -5.042 RESID 17 (T): CB 70.110 70.110 68.672 1.438 RESID 17 (T): H 8.325 8.325 7.920 0.405 RESID 18 (D): N 122.839 122.839 118.556 4.283 RESID 18 (D): HA 4.742 4.742 4.728 0.014 RESID 18 (D): C 173.642 173.642 176.063 -2.421 RESID 18 (D): CA 53.213 53.213 54.989 -1.776 RESID 18 (D): CB 39.922 39.922 41.786 -1.865 RESID 18 (D): H 8.487 8.487 7.787 0.700 RESID 19 (E): N 120.523 120.523 118.702 1.821 RESID 19 (E): HA 4.073 4.073 4.312 -0.239 RESID 19 (E): C 174.249 174.249 177.726 -3.477 RESID 19 (E): CA 56.150 56.150 56.353 -0.203 RESID 19 (E): CB 29.343 29.343 30.959 -1.616 RESID 19 (E): H 7.931 7.931 7.173 0.758 RESID 20 (F): N 118.500 118.500 112.773 5.727 RESID 20 (F): HA 4.746 4.746 4.297 0.449 RESID 20 (F): C 174.885 174.885 174.763 0.122 RESID 20 (F): CA 57.514 57.514 61.089 -3.575 RESID 20 (F): CB 40.483 40.483 37.859 2.624 RESID 20 (F): H 8.279 8.279 7.906 0.373 RESID 21 (E): N 117.080 117.080 120.070 -2.990 RESID 21 (E): HA 5.010 5.010 4.670 0.340 RESID 21 (E): C 174.900 174.900 175.346 -0.446 RESID 21 (E): CA 54.273 54.273 55.912 -1.639 RESID 21 (E): CB 31.373 31.373 30.669 0.704 RESID 21 (E): H 7.022 7.022 7.472 -0.450 RESID 22 (F): N 119.655 119.655 121.797 -2.142 RESID 22 (F): HA 4.969 4.969 4.882 0.087 RESID 22 (F): C 176.708 176.708 173.178 3.530 RESID 22 (F): CA 54.776 54.776 55.100 -0.324 RESID 22 (F): CB 41.746 41.746 42.558 -0.812 RESID 22 (F): H 8.974 8.974 8.350 0.624 RESID 23 (P): HA 4.588 4.588 4.907 -0.319 RESID 23 (P): C 171.163 171.163 176.960 -5.797 RESID 23 (P): CA 62.417 62.417 62.334 0.083 RESID 23 (P): CB 32.655 32.655 32.390 0.265 RESID 24 (I): N 123.238 123.238 121.196 2.042 RESID 24 (I): HA 3.410 3.410 3.605 -0.195 RESID 24 (I): C 172.283 172.283 177.419 -5.136 RESID 24 (I): CA 64.046 64.046 62.681 1.365 RESID 24 (I): CB 37.449 37.449 37.054 0.395 RESID 24 (I): H 8.199 8.199 8.481 -0.282 RESID 25 (G): N 115.962 115.962 115.288 0.674 RESID 25 (G): C 174.927 174.927 174.609 0.318 RESID 25 (G): CA 44.423 44.423 44.715 -0.292 RESID 25 (G): H 9.061 9.061 8.476 0.585 RESID 26 (T): N 117.152 117.152 118.922 -1.770 RESID 26 (T): HA 4.081 4.081 4.357 -0.276 RESID 26 (T): C 176.723 176.723 173.652 3.071 RESID 26 (T): CA 65.711 65.711 63.876 1.835 RESID 26 (T): CB 70.084 70.084 69.567 0.517 RESID 26 (T): H 7.704 7.704 7.467 0.237 RESID 27 (Y): N 125.094 125.094 124.608 0.486 RESID 27 (Y): HA 5.792 5.792 4.817 0.975 RESID 27 (Y): C 173.835 173.835 175.672 -1.837 RESID 27 (Y): CA 55.863 55.863 57.812 -1.949 RESID 27 (Y): CB 40.876 40.876 40.099 0.777 RESID 27 (Y): H 8.542 8.542 8.619 -0.077 RESID 28 (L): N 120.714 120.714 123.619 -2.905 RESID 28 (L): HA 4.784 4.784 4.569 0.215 RESID 28 (L): C 172.808 172.808 175.930 -3.122 RESID 28 (L): CA 53.183 53.183 53.291 -0.108 RESID 28 (L): CB 45.938 45.938 45.011 0.927 RESID 28 (L): H 9.000 9.000 8.263 0.737 RESID 29 (N): N 121.617 121.617 120.453 1.164 RESID 29 (N): HA 4.900 4.900 4.795 0.105 RESID 29 (N): C 174.783 174.783 174.246 0.537 RESID 29 (N): CA 54.232 54.232 52.742 1.490 RESID 29 (N): CB 39.191 39.191 38.789 0.402 RESID 29 (N): H 8.544 8.544 8.809 -0.265 RESID 30 (Y): N 126.738 126.738 125.385 1.353 RESID 30 (Y): HA 4.686 4.686 4.656 0.030 RESID 30 (Y): C 174.911 174.911 175.249 -0.338 RESID 30 (Y): CA 56.901 56.901 56.916 -0.015 RESID 30 (Y): CB 44.842 44.842 40.610 4.232 RESID 30 (Y): H 9.324 9.324 8.019 1.305 RESID 31 (E): N 114.116 114.116 121.814 -7.698 RESID 31 (E): HA 4.710 4.710 4.595 0.115 RESID 31 (E): C 173.694 173.694 175.332 -1.638 RESID 31 (E): CA 53.119 53.119 54.863 -1.744 RESID 31 (E): CB 32.626 32.626 32.874 -0.249 RESID 31 (E): H 8.553 8.553 8.416 0.137 RESID 32 (C): N 121.086 121.086 122.397 -1.311 RESID 32 (C): HA 5.051 5.051 4.530 0.521 RESID 32 (C): C 173.553 173.553 175.962 -2.409 RESID 32 (C): CA 54.480 54.480 58.954 -4.474 RESID 32 (C): CB 37.487 37.487 28.008 9.479 RESID 32 (C): H 9.784 9.784 9.045 0.739 RESID 33 (R): N 123.418 123.418 123.454 -0.036 RESID 33 (R): C 176.822 176.822 174.922 1.900 RESID 33 (R): CA 56.311 56.311 55.757 0.554 RESID 33 (R): CB 29.343 29.343 29.867 -0.524 RESID 33 (R): H 7.898 7.898 8.301 -0.403 RESID 34 (P): HA 4.380 4.380 4.418 -0.038 RESID 34 (P): CA 64.055 64.055 63.965 0.090 RESID 34 (P): CB 31.335 31.335 31.826 -0.491 RESID 35 (G): N 111.039 111.039 109.318 1.721 RESID 35 (G): C 177.546 177.546 174.188 3.358 RESID 35 (G): CA 43.899 43.899 44.640 -0.741 RESID 35 (G): H 8.378 8.378 8.550 -0.172 RESID 36 (Y): N 116.682 116.682 118.893 -2.211 RESID 36 (Y): HA 5.021 5.021 4.687 0.334 RESID 36 (Y): C 174.005 174.005 176.421 -2.416 RESID 36 (Y): CA 56.495 56.495 58.068 -1.573 RESID 36 (Y): CB 40.981 40.981 38.985 1.996 RESID 36 (Y): H 8.175 8.175 7.480 0.695 RESID 37 (S): N 115.855 115.855 118.263 -2.408 RESID 37 (S): HA 4.819 4.819 4.427 0.392 RESID 37 (S): C 175.442 175.442 175.068 0.374 RESID 37 (S): CA 56.534 56.534 59.100 -2.566 RESID 37 (S): CB 65.642 65.642 63.866 1.776 RESID 37 (S): H 9.711 9.711 8.301 1.410 RESID 38 (G): N 113.435 113.435 110.364 3.071 RESID 38 (G): C 175.876 175.876 173.726 2.150 RESID 38 (G): CA 45.268 45.268 44.633 0.635 RESID 38 (G): H 8.288 8.288 7.762 0.526 RESID 39 (R): N 124.199 124.199 119.700 4.499 RESID 39 (R): HA 4.739 4.739 4.767 -0.028 RESID 39 (R): C 175.413 175.413 176.133 -0.720 RESID 39 (R): CA 54.740 54.740 52.410 2.330 RESID 39 (R): CB 29.634 29.634 29.396 0.238 RESID 39 (R): H 8.350 8.350 8.252 0.098 RESID 40 (P): HA 4.658 4.658 4.367 0.291 RESID 40 (P): C 173.702 173.702 177.404 -3.702 RESID 40 (P): CA 64.470 64.470 64.043 0.427 RESID 40 (P): CB 32.188 32.188 32.115 0.073 RESID 41 (F): N 118.388 118.388 118.635 -0.247 RESID 41 (F): HA 5.163 5.163 4.092 1.071 RESID 41 (F): C 176.886 176.886 174.738 2.148 RESID 41 (F): CA 55.566 55.566 59.614 -4.048 RESID 41 (F): CB 41.264 41.264 38.924 2.340 RESID 41 (F): H 8.017 8.017 7.917 0.100 RESID 42 (S): N 114.056 114.056 113.009 1.047 RESID 42 (S): HA 5.771 5.771 5.538 0.233 RESID 42 (S): C 174.978 174.978 173.335 1.643 RESID 42 (S): CA 56.668 56.668 56.812 -0.144 RESID 42 (S): CB 66.152 66.152 65.876 0.275 RESID 42 (S): H 8.540 8.540 6.744 1.796 RESID 43 (I): N 115.669 115.669 118.992 -3.323 RESID 43 (I): HA 5.065 5.065 4.399 0.666 RESID 43 (I): C 174.535 174.535 174.386 0.149 RESID 43 (I): CA 60.044 60.044 60.542 -0.498 RESID 43 (I): CB 40.355 40.355 38.796 1.559 RESID 43 (I): H 8.637 8.637 7.716 0.921 RESID 44 (I): N 120.215 120.215 125.359 -5.144 RESID 44 (I): HA 5.286 5.286 5.127 0.159 RESID 44 (I): C 174.033 174.033 176.568 -2.535 RESID 44 (I): CA 59.656 59.656 58.508 1.148 RESID 44 (I): CB 42.330 42.330 40.007 2.323 RESID 44 (I): H 8.687 8.687 8.131 0.556 RESID 45 (C): N 126.257 126.257 126.559 -0.302 RESID 45 (C): HA 3.752 3.752 4.147 -0.395 RESID 45 (C): C 174.946 174.946 175.480 -0.534 RESID 45 (C): CA 55.066 55.066 60.400 -5.334 RESID 45 (C): CB 38.611 38.611 24.050 14.561 RESID 45 (C): H 7.993 7.993 8.634 -0.641 RESID 46 (L): N 132.514 132.514 125.236 7.278 RESID 46 (L): HA 4.416 4.416 4.422 -0.006 RESID 46 (L): C 172.195 172.195 177.191 -4.996 RESID 46 (L): CA 54.344 54.344 55.260 -0.916 RESID 46 (L): CB 44.204 44.204 43.354 0.850 RESID 46 (L): H 8.826 8.826 7.303 1.523 RESID 47 (K): N 115.254 115.254 121.076 -5.822 RESID 47 (K): HA 3.988 3.988 4.239 -0.251 RESID 47 (K): C 173.781 173.781 176.385 -2.604 RESID 47 (K): CA 57.983 57.983 56.914 1.069 RESID 47 (K): CB 31.208 31.208 32.129 -0.921 RESID 47 (K): H 7.949 7.949 8.641 -0.692 RESID 48 (N): N 115.283 115.283 123.213 -7.930 RESID 48 (N): HA 4.536 4.536 4.392 0.144 RESID 48 (N): CA 53.540 53.540 53.961 -0.421 RESID 48 (N): CB 36.372 36.372 37.693 -1.321 RESID 48 (N): H 8.432 8.432 9.236 -0.804 RESID 49 (S): N 110.595 110.595 106.750 3.845 RESID 49 (S): HA 3.969 3.969 3.989 -0.020 RESID 49 (S): CA 59.790 59.790 60.032 -0.242 RESID 49 (S): CB 60.870 60.870 62.163 -1.293 RESID 49 (S): H 8.457 8.457 8.082 0.375 RESID 50 (V): N 117.680 117.680 119.165 -1.485 RESID 50 (V): HA 4.333 4.333 3.725 0.608 RESID 50 (V): C 175.347 175.347 176.052 -0.705 RESID 50 (V): CA 59.884 59.884 65.391 -5.507 RESID 50 (V): CB 34.837 34.837 32.584 2.252 RESID 50 (V): H 6.840 6.840 7.906 -1.066 RESID 51 (W): N 123.510 123.510 114.942 8.568 RESID 51 (W): HA 5.322 5.322 5.060 0.262 RESID 51 (W): C 170.736 170.736 175.947 -5.211 RESID 51 (W): CA 55.937 55.937 57.105 -1.168 RESID 51 (W): CB 30.791 30.791 31.943 -1.152 RESID 51 (W): H 8.310 8.310 7.342 0.968 RESID 52 (T): N 115.962 115.962 111.670 4.292 RESID 52 (T): HA 4.656 4.656 4.410 0.246 RESID 52 (T): C 175.780 175.780 175.262 0.518 RESID 52 (T): CA 61.376 61.376 62.713 -1.337 RESID 52 (T): CB 70.723 70.723 68.837 1.886 RESID 52 (T): H 9.026 9.026 8.635 0.391 RESID 53 (G): N 108.521 108.521 109.214 -0.693 RESID 53 (G): C 174.881 174.881 174.501 0.380 RESID 53 (G): CA 45.344 45.344 44.733 0.611 RESID 53 (G): H 8.292 8.292 8.049 0.243 RESID 54 (A): N 121.857 121.857 122.118 -0.261 RESID 54 (A): HA 4.153 4.153 3.737 0.416 RESID 54 (A): C 172.786 172.786 176.414 -3.628 RESID 54 (A): CA 51.697 51.697 52.857 -1.160 RESID 54 (A): CB 19.714 19.714 17.244 2.470 RESID 54 (A): H 8.443 8.443 7.589 0.854 RESID 55 (K): N 118.318 118.318 117.733 0.585 RESID 55 (K): HA 3.744 3.744 4.244 -0.500 RESID 55 (K): C 172.519 172.519 176.432 -3.913 RESID 55 (K): CA 57.944 57.944 56.256 1.688 RESID 55 (K): CB 32.632 32.632 32.985 -0.353 RESID 55 (K): H 7.612 7.612 7.747 -0.135 RESID 56 (D): N 119.214 119.214 120.538 -1.324 RESID 56 (D): HA 4.117 4.117 4.512 -0.395 RESID 56 (D): C 173.700 173.700 176.936 -3.236 RESID 56 (D): CA 55.384 55.384 55.479 -0.095 RESID 56 (D): CB 39.170 39.170 40.344 -1.174 RESID 56 (D): H 8.555 8.555 8.940 -0.385 RESID 57 (R): N 116.006 116.006 117.623 -1.617 RESID 57 (R): HA 3.880 3.880 4.196 -0.316 RESID 57 (R): C 171.638 171.638 176.085 -4.447 RESID 57 (R): CA 55.927 55.927 57.962 -2.035 RESID 57 (R): CB 32.157 32.157 30.603 1.554 RESID 57 (R): H 7.352 7.352 8.414 -1.062 RESID 58 (C): N 115.000 115.000 115.586 -0.586 RESID 58 (C): HA 5.574 5.574 4.716 0.858 RESID 58 (C): C 175.576 175.576 173.303 2.273 RESID 58 (C): CA 52.852 52.852 57.876 -5.024 RESID 58 (C): CB 43.576 43.576 29.059 14.517 RESID 58 (C): H 7.587 7.587 8.161 -0.574 RESID 59 (R): N 123.440 123.440 120.701 2.739 RESID 59 (R): HA 4.760 4.760 4.666 0.094 RESID 59 (R): C 173.566 173.566 175.295 -1.729 RESID 59 (R): CA 54.239 54.239 54.824 -0.585 RESID 59 (R): CB 32.802 32.802 33.440 -0.638 RESID 59 (R): H 8.984 8.984 8.638 0.346 RESID 60 (R): N 125.644 125.644 121.681 3.963 RESID 60 (R): HA 3.651 3.651 4.274 -0.623 RESID 60 (R): C 172.119 172.119 174.309 -2.190 RESID 60 (R): CA 58.298 58.298 54.622 3.676 RESID 60 (R): CB 31.268 31.268 32.545 -1.277 RESID 60 (R): H 9.163 9.163 8.392 0.771 RESID 61 (K): N 124.217 124.217 122.260 1.957 RESID 61 (K): HA 4.117 4.117 4.469 -0.352 RESID 61 (K): C 173.791 173.791 175.757 -1.966 RESID 61 (K): CA 57.198 57.198 54.403 2.795 RESID 61 (K): CB 35.214 35.214 34.690 0.524 RESID 61 (K): H 8.601 8.601 8.229 0.372 RESID 62 (S): N 114.120 114.120 116.873 -2.753 RESID 62 (S): HA 4.765 4.765 4.486 0.279 RESID 62 (S): C 175.019 175.019 174.502 0.517 RESID 62 (S): CA 58.227 58.227 59.195 -0.968 RESID 62 (S): CB 65.387 65.387 63.960 1.427 RESID 62 (S): H 8.494 8.494 8.504 -0.010 RESID 63 (C): N 122.858 122.858 120.823 2.035 RESID 63 (C): HA 4.068 4.068 4.571 -0.503 RESID 63 (C): C 176.076 176.076 173.848 2.228 RESID 63 (C): CA 61.267 61.267 56.583 4.684 RESID 63 (C): CB 40.768 40.768 30.279 10.489 RESID 63 (C): H 8.359 8.359 8.580 -0.221 RESID 64 (R): N 118.145 118.145 119.218 -1.073 RESID 64 (R): HA 4.166 4.166 4.613 -0.447 RESID 64 (R): C 173.077 173.077 174.962 -1.885 RESID 64 (R): CA 55.980 55.980 55.182 0.798 RESID 64 (R): CB 30.459 30.459 31.916 -1.457 RESID 64 (R): H 8.496 8.496 8.623 -0.127 RESID 65 (N): N 122.302 122.302 119.493 2.809 RESID 65 (N): HA 4.734 4.734 5.258 -0.524 RESID 65 (N): C 175.117 175.117 174.549 0.568 RESID 65 (N): CA 52.112 52.112 51.167 0.945 RESID 65 (N): CB 38.367 38.367 39.779 -1.412 RESID 65 (N): H 8.691 8.691 9.002 -0.311 RESID 67 (P): HA 4.483 4.483 4.310 0.173 RESID 67 (P): C 172.228 172.228 176.665 -4.437 RESID 67 (P): CA 61.666 61.666 63.513 -1.847 RESID 67 (P): CB 32.487 32.487 31.746 0.741 RESID 68 (D): N 118.184 118.184 119.716 -1.532 RESID 68 (D): HA 4.642 4.642 4.362 0.280 RESID 68 (D): C 173.951 173.951 174.274 -0.323 RESID 68 (D): CA 53.179 53.179 54.056 -0.877 RESID 68 (D): CB 40.499 40.499 39.946 0.553 RESID 68 (D): H 8.201 8.201 8.102 0.099 RESID 69 (P): HA 4.236 4.236 4.504 -0.268 RESID 69 (P): C 172.350 172.350 177.862 -5.512 RESID 69 (P): CA 61.911 61.911 62.449 -0.538 RESID 69 (P): CB 31.235 31.235 32.464 -1.229 RESID 70 (V): N 125.745 125.745 121.267 4.478 RESID 70 (V): HA 3.659 3.659 3.689 -0.030 RESID 70 (V): C 171.231 171.231 176.279 -5.048 RESID 70 (V): CA 64.664 64.664 64.821 -0.157 RESID 70 (V): CB 30.851 30.851 31.858 -1.007 RESID 70 (V): H 8.251 8.251 8.703 -0.452 RESID 71 (N): N 119.702 119.702 116.004 3.698 RESID 71 (N): HA 4.001 4.001 4.675 -0.674 RESID 71 (N): C 176.167 176.167 175.839 0.328 RESID 71 (N): CA 55.520 55.520 52.589 2.931 RESID 71 (N): CB 36.242 36.242 37.779 -1.537 RESID 71 (N): H 8.994 8.994 7.825 1.169 RESID 72 (G): N 104.254 104.254 107.959 -3.705 RESID 72 (G): C 177.732 177.732 174.489 3.243 RESID 72 (G): CA 47.098 47.098 45.281 1.817 RESID 72 (G): H 7.637 7.637 7.620 0.017 RESID 73 (M): N 116.529 116.529 117.358 -0.829 RESID 73 (M): HA 4.887 4.887 4.204 0.683 RESID 73 (M): C 175.128 175.128 177.002 -1.874 RESID 73 (M): CA 54.890 54.890 56.907 -2.017 RESID 73 (M): CB 36.837 36.837 33.075 3.763 RESID 73 (M): H 8.819 8.819 7.897 0.922 RESID 74 (V): N 122.511 122.511 118.350 4.161 RESID 74 (V): HA 4.603 4.603 4.216 0.387 RESID 74 (V): C 176.573 176.573 175.698 0.875 RESID 74 (V): CA 59.009 59.009 62.025 -3.016 RESID 74 (V): CB 34.502 34.502 31.842 2.660 RESID 74 (V): H 8.796 8.796 7.465 1.331 RESID 75 (H): N 125.200 125.200 127.391 -2.191 RESID 75 (H): HA 4.714 4.714 4.784 -0.070 RESID 75 (H): C 175.500 175.500 173.626 1.874 RESID 75 (H): CA 53.685 53.685 54.903 -1.218 RESID 75 (H): CB 29.008 29.008 32.024 -3.016 RESID 75 (H): H 8.977 8.977 7.953 1.024 RESID 76 (V): N 127.456 127.456 124.805 2.651 RESID 76 (V): HA 4.172 4.172 4.197 -0.025 RESID 76 (V): C 173.257 173.257 175.585 -2.328 RESID 76 (V): CA 62.198 62.198 61.172 1.026 RESID 76 (V): CB 31.340 31.340 32.321 -0.981 RESID 76 (V): H 8.926 8.926 8.732 0.194 RESID 77 (I): N 126.756 126.756 129.549 -2.793 RESID 77 (I): HA 4.151 4.151 3.869 0.282 RESID 77 (I): C 172.744 172.744 177.109 -4.365 RESID 77 (I): CA 62.934 62.934 63.898 -0.964 RESID 77 (I): CB 39.172 39.172 38.225 0.947 RESID 77 (I): H 7.978 7.978 8.496 -0.518 RESID 78 (K): N 123.427 123.427 117.563 5.864 RESID 78 (K): HA 4.577 4.577 4.449 0.128 RESID 78 (K): C 172.800 172.800 177.313 -4.513 RESID 78 (K): CA 55.383 55.383 56.562 -1.179 RESID 78 (K): CB 32.852 32.852 34.003 -1.151 RESID 78 (K): H 9.415 9.415 8.203 1.212 RESID 79 (G): N 108.777 108.777 106.763 2.014 RESID 79 (G): C 176.221 176.221 173.908 2.313 RESID 79 (G): CA 44.882 44.882 44.892 -0.010 RESID 79 (G): H 7.857 7.857 7.781 0.076 RESID 80 (I): N 109.131 109.131 118.876 -9.745 RESID 80 (I): HA 4.958 4.958 3.873 1.085 RESID 80 (I): C 174.883 174.883 174.077 0.806 RESID 80 (I): CA 60.657 60.657 61.544 -0.887 RESID 80 (I): CB 38.711 38.711 35.484 3.227 RESID 80 (I): H 8.076 8.076 7.907 0.169 RESID 81 (Q): N 116.732 116.732 121.100 -4.368 RESID 81 (Q): HA 4.666 4.666 4.490 0.176 RESID 81 (Q): C 172.989 172.989 173.758 -0.769 RESID 81 (Q): CA 55.501 55.501 54.482 1.019 RESID 81 (Q): CB 30.674 30.674 32.373 -1.699 RESID 81 (Q): H 7.682 7.682 7.624 0.058 RESID 82 (F): N 119.773 119.773 122.621 -2.848 RESID 82 (F): HA 3.880 3.880 4.184 -0.304 RESID 82 (F): C 173.680 173.680 176.241 -2.561 RESID 82 (F): CA 58.685 58.685 59.129 -0.444 RESID 82 (F): CB 40.119 40.119 39.745 0.374 RESID 82 (F): H 8.615 8.615 8.114 0.501 RESID 83 (G): N 119.507 119.507 115.151 4.356 RESID 83 (G): C 174.662 174.662 173.441 1.221 RESID 83 (G): CA 44.491 44.491 44.805 -0.314 RESID 83 (G): H 9.086 9.086 8.041 1.045 RESID 84 (S): N 118.128 118.128 116.222 1.906 RESID 84 (S): HA 4.415 4.415 4.690 -0.275 RESID 84 (S): C 177.247 177.247 172.694 4.553 RESID 84 (S): CA 60.111 60.111 57.267 2.844 RESID 84 (S): CB 64.281 64.281 65.296 -1.015 RESID 84 (S): H 8.573 8.573 7.793 0.780 RESID 85 (Q): N 119.913 119.913 127.765 -7.852 RESID 85 (Q): HA 5.819 5.819 5.888 -0.069 RESID 85 (Q): C 172.795 172.795 174.697 -1.902 RESID 85 (Q): CA 54.165 54.165 54.299 -0.134 RESID 85 (Q): CB 32.744 32.744 32.221 0.523 RESID 85 (Q): H 8.211 8.211 8.805 -0.594 RESID 86 (I): N 119.724 119.724 120.871 -1.147 RESID 86 (I): HA 4.757 4.757 5.107 -0.350 RESID 86 (I): C 174.969 174.969 173.538 1.431 RESID 86 (I): CA 59.827 59.827 57.869 1.958 RESID 86 (I): CB 40.794 40.794 41.802 -1.008 RESID 86 (I): H 9.215 9.215 9.110 0.105 RESID 87 (K): N 117.135 117.135 120.565 -3.430 RESID 87 (K): HA 5.235 5.235 4.824 0.411 RESID 87 (K): C 174.599 174.599 175.515 -0.916 RESID 87 (K): CA 53.713 53.713 54.715 -1.002 RESID 87 (K): CB 36.827 36.827 34.690 2.137 RESID 87 (K): H 7.600 7.600 8.551 -0.951 RESID 88 (Y): N 119.004 119.004 122.629 -3.625 RESID 88 (Y): HA 5.422 5.422 4.718 0.704 RESID 88 (Y): C 174.407 174.407 174.607 -0.200 RESID 88 (Y): CA 56.935 56.935 56.303 0.632 RESID 88 (Y): CB 43.959 43.959 38.155 5.804 RESID 88 (Y): H 8.601 8.601 9.365 -0.764 RESID 89 (S): N 113.228 113.228 115.913 -2.685 RESID 89 (S): HA 4.668 4.668 4.707 -0.039 RESID 89 (S): C 177.136 177.136 174.135 3.001 RESID 89 (S): CA 57.291 57.291 57.420 -0.129 RESID 89 (S): CB 66.534 66.534 64.166 2.368 RESID 89 (S): H 9.007 9.007 8.168 0.839 RESID 90 (C): N 116.009 116.009 119.097 -3.088 RESID 90 (C): HA 5.421 5.421 4.530 0.891 RESID 90 (C): C 173.812 173.812 174.466 -0.654 RESID 90 (C): CA 53.084 53.084 57.668 -4.584 RESID 90 (C): CB 41.404 41.404 28.398 13.006 RESID 90 (C): H 8.806 8.806 7.310 1.496 RESID 91 (T): N 120.813 120.813 115.319 5.494 RESID 91 (T): HA 3.994 3.994 4.349 -0.355 RESID 91 (T): C 176.445 176.445 174.534 1.911 RESID 91 (T): CA 63.440 63.440 62.255 1.185 RESID 91 (T): CB 69.608 69.608 69.893 -0.285 RESID 91 (T): H 8.737 8.737 7.186 1.551 RESID 92 (K): N 124.963 124.963 122.321 2.642 RESID 92 (K): HA 4.104 4.104 4.187 -0.083 RESID 92 (K): C 172.310 172.310 178.180 -5.870 RESID 92 (K): CA 58.887 58.887 58.446 0.441 RESID 92 (K): CB 32.139 32.139 32.508 -0.369 RESID 92 (K): H 8.325 8.325 8.451 -0.126 RESID 93 (G): N 113.608 113.608 107.839 5.769 RESID 93 (G): C 175.127 175.127 172.971 2.156 RESID 93 (G): CA 44.711 44.711 44.339 0.372 RESID 93 (G): H 8.827 8.827 8.283 0.544 RESID 94 (Y): N 119.900 119.900 119.722 0.178 RESID 94 (Y): HA 4.642 4.642 4.866 -0.224 RESID 94 (Y): C 174.548 174.548 173.035 1.513 RESID 94 (Y): CA 57.158 57.158 56.282 0.876 RESID 94 (Y): CB 40.194 40.194 40.229 -0.035 RESID 94 (Y): H 8.281 8.281 7.802 0.479 RESID 95 (R): N 122.431 122.431 119.981 2.450 RESID 95 (R): HA 4.528 4.528 4.076 0.452 RESID 95 (R): C 175.179 175.179 173.636 1.543 RESID 95 (R): CA 54.553 54.553 54.147 0.406 RESID 95 (R): CB 32.201 32.201 32.886 -0.686 RESID 95 (R): H 9.608 9.608 8.228 1.380 RESID 96 (L): N 125.652 125.652 123.057 2.595 RESID 96 (L): HA 4.662 4.662 4.876 -0.214 RESID 96 (L): C 172.420 172.420 176.493 -4.073 RESID 96 (L): CA 56.503 56.503 54.242 2.261 RESID 96 (L): CB 42.806 42.806 43.483 -0.677 RESID 96 (L): H 8.231 8.231 8.304 -0.073 RESID 97 (I): N 131.597 131.597 125.785 5.812 RESID 97 (I): HA 4.240 4.240 3.967 0.273 RESID 97 (I): C 174.158 174.158 176.914 -2.756 RESID 97 (I): CA 61.169 61.169 62.393 -1.224 RESID 97 (I): CB 37.803 37.803 37.800 0.003 RESID 97 (I): H 9.661 9.661 7.945 1.716 RESID 98 (G): N 116.731 116.731 106.866 9.865 RESID 98 (G): C 176.923 176.923 173.910 3.013 RESID 98 (G): CA 43.064 43.064 44.004 -0.940 RESID 98 (G): H 8.465 8.465 7.722 0.743 RESID 99 (S): N 116.632 116.632 116.650 -0.018 RESID 99 (S): HA 4.509 4.509 4.467 0.042 RESID 99 (S): C 175.013 175.013 174.660 0.353 RESID 99 (S): CA 58.328 58.328 58.494 -0.166 RESID 99 (S): CB 63.996 63.996 62.662 1.334 RESID 99 (S): H 8.759 8.759 8.562 0.197 RESID 100 (S): N 116.696 116.696 121.038 -4.342 RESID 100 (S): HA 4.447 4.447 4.304 0.143 RESID 100 (S): C 175.403 175.403 174.501 0.902 RESID 100 (S): CA 59.209 59.209 60.530 -1.321 RESID 100 (S): CB 64.035 64.035 63.516 0.520 RESID 100 (S): H 8.617 8.617 8.703 -0.086 RESID 101 (S): N 115.247 115.247 113.483 1.764 RESID 101 (S): HA 5.346 5.346 5.283 0.063 RESID 101 (S): C 176.888 176.888 173.298 3.590 RESID 101 (S): CA 57.021 57.021 57.111 -0.090 RESID 101 (S): CB 66.391 66.391 66.147 0.244 RESID 101 (S): H 7.952 7.952 7.651 0.301 RESID 102 (A): N 121.438 121.438 125.950 -4.512 RESID 102 (A): HA 5.087 5.087 4.936 0.151 RESID 102 (A): C 173.807 173.807 175.731 -1.924 RESID 102 (A): CA 51.823 51.823 50.684 1.139 RESID 102 (A): CB 24.071 24.071 22.321 1.750 RESID 102 (A): H 8.286 8.286 8.980 -0.694 RESID 103 (T): N 118.007 118.007 116.929 1.078 RESID 103 (T): HA 5.560 5.560 5.345 0.215 RESID 103 (T): C 176.159 176.159 174.504 1.655 RESID 103 (T): CA 61.342 61.342 61.373 -0.031 RESID 103 (T): CB 71.171 71.171 70.973 0.198 RESID 103 (T): H 9.636 9.636 8.535 1.101 RESID 104 (C): N 127.602 127.602 126.771 0.831 RESID 104 (C): HA 4.366 4.366 4.399 -0.033 RESID 104 (C): C 174.892 174.892 175.115 -0.223 RESID 104 (C): CA 55.479 55.479 59.725 -4.246 RESID 104 (C): CB 39.185 39.185 25.354 13.831 RESID 104 (C): H 8.338 8.338 8.827 -0.489 RESID 105 (I): N 126.775 126.775 120.807 5.968 RESID 105 (I): HA 4.909 4.909 5.094 -0.185 RESID 105 (I): C 174.390 174.390 173.920 0.470 RESID 105 (I): CA 60.221 60.221 58.951 1.270 RESID 105 (I): CB 42.522 42.522 41.858 0.664 RESID 105 (I): H 9.375 9.375 9.220 0.155 RESID 106 (I): N 118.256 118.256 121.923 -3.667 RESID 106 (I): HA 4.070 4.070 4.162 -0.092 RESID 106 (I): C 172.560 172.560 176.408 -3.848 RESID 106 (I): CA 61.889 61.889 60.410 1.479 RESID 106 (I): CB 39.685 39.685 35.654 4.032 RESID 106 (I): H 8.041 8.041 8.518 -0.477 RESID 107 (S): N 120.167 120.167 123.148 -2.981 RESID 107 (S): HA 4.376 4.376 4.225 0.151 RESID 107 (S): C 174.594 174.594 174.950 -0.356 RESID 107 (S): CA 57.111 57.111 60.608 -3.497 RESID 107 (S): CB 63.835 63.835 64.305 -0.470 RESID 107 (S): H 8.013 8.013 9.005 -0.992 RESID 108 (G): N 119.089 119.089 107.853 11.236 RESID 108 (G): C 174.665 174.665 173.113 1.552 RESID 108 (G): CA 47.488 47.488 45.696 1.792 RESID 108 (G): H 9.116 9.116 7.836 1.280 RESID 109 (D): N 127.143 127.143 119.682 7.461 RESID 109 (D): HA 4.761 4.761 4.661 0.100 RESID 109 (D): C 173.724 173.724 175.222 -1.498 RESID 109 (D): CA 53.723 53.723 54.115 -0.392 RESID 109 (D): CB 41.232 41.232 40.975 0.257 RESID 109 (D): H 8.845 8.845 8.403 0.442 RESID 110 (T): N 115.044 115.044 111.923 3.121 RESID 110 (T): HA 4.663 4.663 4.433 0.230 RESID 110 (T): C 175.636 175.636 172.348 3.288 RESID 110 (T): CA 58.612 58.612 61.128 -2.516 RESID 110 (T): CB 71.146 71.146 71.233 -0.087 RESID 110 (T): H 8.134 8.134 7.407 0.727 RESID 111 (V): N 115.728 115.728 119.518 -3.790 RESID 111 (V): HA 5.315 5.315 4.936 0.379 RESID 111 (V): C 174.752 174.752 174.338 0.414 RESID 111 (V): CA 58.641 58.641 60.266 -1.625 RESID 111 (V): CB 33.824 33.824 33.124 0.700 RESID 111 (V): H 8.310 8.310 8.344 -0.034 RESID 112 (I): N 117.116 117.116 118.218 -1.102 RESID 112 (I): HA 4.506 4.506 4.709 -0.203 RESID 112 (I): C 174.637 174.637 174.373 0.264 RESID 112 (I): CA 59.495 59.495 58.726 0.769 RESID 112 (I): CB 43.191 43.191 41.800 1.391 RESID 112 (I): H 8.945 8.945 8.697 0.248 RESID 113 (W): N 121.755 121.755 120.825 0.930 RESID 113 (W): HA 5.107 5.107 5.212 -0.105 RESID 113 (W): C 170.413 170.413 176.956 -6.543 RESID 113 (W): CA 56.377 56.377 56.615 -0.238 RESID 113 (W): CB 30.296 30.296 30.900 -0.604 RESID 113 (W): H 7.567 7.567 8.539 -0.972 RESID 114 (D): N 123.286 123.286 120.185 3.101 RESID 114 (D): HA 4.207 4.207 4.501 -0.294 RESID 114 (D): C 174.083 174.083 176.575 -2.492 RESID 114 (D): CA 55.401 55.401 56.401 -1.000 RESID 114 (D): CB 40.149 40.149 41.279 -1.131 RESID 114 (D): H 9.451 9.451 8.568 0.883 RESID 115 (Q): N 116.139 116.139 118.154 -2.015 RESID 115 (Q): HA 4.745 4.745 4.177 0.568 RESID 115 (Q): C 173.639 173.639 176.582 -2.943 RESID 115 (Q): CA 53.183 53.183 56.672 -3.489 RESID 115 (Q): CB 32.323 32.323 28.713 3.610 RESID 115 (Q): H 7.305 7.305 7.862 -0.557 RESID 116 (E): N 120.881 120.881 126.591 -5.710 RESID 116 (E): HA 4.330 4.330 4.179 0.151 RESID 116 (E): C 173.578 173.578 176.911 -3.333 RESID 116 (E): CA 55.157 55.157 58.163 -3.006 RESID 116 (E): CB 30.215 30.215 30.398 -0.183 RESID 116 (E): H 8.615 8.615 8.843 -0.228 RESID 117 (T): N 119.889 119.889 110.810 9.079 RESID 117 (T): HA 3.609 3.609 4.327 -0.718 RESID 117 (T): C 176.699 176.699 171.606 5.093 RESID 117 (T): CA 61.757 61.757 60.639 1.118 RESID 117 (T): CB 69.799 69.799 69.694 0.105 RESID 117 (T): H 8.075 8.075 7.503 0.572 RESID 118 (P): HA 4.532 4.532 4.210 0.322 RESID 118 (P): C 175.300 175.300 175.868 -0.568 RESID 118 (P): CA 62.360 62.360 62.555 -0.195 RESID 118 (P): CB 32.888 32.888 31.916 0.972 RESID 119 (I): N 114.729 114.729 121.825 -7.096 RESID 119 (I): HA 4.287 4.287 4.256 0.031 RESID 119 (I): C 174.748 174.748 175.088 -0.340 RESID 119 (I): CA 59.242 59.242 60.625 -1.383 RESID 119 (I): CB 41.184 41.184 41.737 -0.553 RESID 119 (I): H 7.874 7.874 7.889 -0.015 RESID 120 (C): N 123.444 123.444 127.275 -3.831 RESID 120 (C): HA 5.550 5.550 4.870 0.680 RESID 120 (C): C 175.583 175.583 175.392 0.191 RESID 120 (C): CA 53.694 53.694 58.725 -5.031 RESID 120 (C): CB 41.450 41.450 29.250 12.200 RESID 120 (C): H 8.583 8.583 9.001 -0.418 RESID 121 (D): N 124.459 124.459 125.533 -1.074 RESID 121 (D): HA 5.307 5.307 4.468 0.839 RESID 121 (D): C 174.495 174.495 176.015 -1.520 RESID 121 (D): CA 52.217 52.217 55.564 -3.347 RESID 121 (D): CB 44.403 44.403 41.611 2.792 RESID 121 (D): H 9.309 9.309 9.315 -0.006 N HA C CA CB H RESID 3 (N): 4.050 0.824 0.404 -1.059 1.922 0.421 RESID 4 (A): 3.895 -0.174 -3.131 -0.565 -1.355 0.213 RESID 5 (P): ----- -0.585 -4.068 -1.356 -0.699 ----- RESID 6 (E): 6.597 -0.202 -1.068 0.554 -0.044 0.421 RESID 7 (W): 1.076 -0.808 -0.577 2.667 -0.820 0.180 RESID 8 (L): -5.007 0.200 ----- -0.593 -0.908 -0.136 RESID 9 (P): ----- 0.543 -4.882 -0.829 0.273 ----- RESID 10 (F): -8.488 -0.498 -0.013 -3.816 2.798 -1.909 RESID 11 (A): 2.473 0.084 0.864 0.867 2.635 -0.907 RESID 12 (R): -4.598 -0.058 5.035 ----- 1.334 1.438 RESID 13 (P): ----- -0.907 -6.354 -0.601 -0.632 ----- RESID 14 (T): -1.675 -0.086 -1.618 -1.902 -0.816 -0.127 RESID 15 (Q): 0.670 0.071 -2.624 -3.415 2.080 -0.443 RESID 16 (L): 3.700 0.274 -6.229 -2.392 0.238 0.632 RESID 17 (T): 3.216 0.857 0.408 -5.042 1.438 0.405 RESID 18 (D): 4.283 0.014 -2.421 -1.776 -1.865 0.700 RESID 19 (E): 1.821 -0.239 -3.477 -0.203 -1.616 0.758 RESID 20 (F): 5.727 0.449 0.122 -3.575 2.624 0.373 RESID 21 (E): -2.990 0.340 -0.446 -1.639 0.704 -0.450 RESID 22 (F): -2.142 0.087 3.530 -0.324 -0.812 0.624 RESID 23 (P): ----- -0.319 -5.797 0.083 0.265 ----- RESID 24 (I): 2.042 -0.195 -5.136 1.365 0.395 -0.282 RESID 25 (G): 0.674 ----- 0.318 -0.292 ----- 0.585 RESID 26 (T): -1.770 -0.276 3.071 1.835 0.517 0.237 RESID 27 (Y): 0.486 0.975 -1.837 -1.949 0.777 -0.077 RESID 28 (L): -2.905 0.215 -3.122 -0.108 0.927 0.737 RESID 29 (N): 1.164 0.105 0.537 1.490 0.402 -0.265 RESID 30 (Y): 1.353 0.030 -0.338 -0.015 4.232 1.305 RESID 31 (E): -7.698 0.115 -1.638 -1.744 -0.249 0.137 RESID 32 (C): -1.311 0.521 -2.409 -4.474 9.479 0.739 RESID 33 (R): -0.036 ----- 1.900 0.554 -0.524 -0.403 RESID 34 (P): ----- -0.038 ----- 0.090 -0.491 ----- RESID 35 (G): 1.721 ----- 3.358 -0.741 ----- -0.172 RESID 36 (Y): -2.211 0.334 -2.416 -1.573 1.996 0.695 RESID 37 (S): -2.408 0.392 0.374 -2.566 1.776 1.410 RESID 38 (G): 3.071 ----- 2.150 0.635 ----- 0.526 RESID 39 (R): 4.499 -0.028 -0.720 2.330 0.238 0.098 RESID 40 (P): ----- 0.291 -3.702 0.427 0.073 ----- RESID 41 (F): -0.247 1.071 2.148 -4.048 2.340 0.100 RESID 42 (S): 1.047 0.233 1.643 -0.144 0.275 1.796 RESID 43 (I): -3.323 0.666 0.149 -0.498 1.559 0.921 RESID 44 (I): -5.144 0.159 -2.535 1.148 2.323 0.556 RESID 45 (C): -0.302 -0.395 -0.534 -5.334 14.561 -0.641 RESID 46 (L): 7.278 -0.006 -4.996 -0.916 0.850 1.523 RESID 47 (K): -5.822 -0.251 -2.604 1.069 -0.921 -0.692 RESID 48 (N): -7.930 0.144 ----- -0.421 -1.321 -0.804 RESID 49 (S): 3.845 -0.020 ----- -0.242 -1.293 0.375 RESID 50 (V): -1.485 0.608 -0.705 -5.507 2.252 -1.066 RESID 51 (W): 8.568 0.262 -5.211 -1.168 -1.152 0.968 RESID 52 (T): 4.292 0.246 0.518 -1.337 1.886 0.391 RESID 53 (G): -0.693 ----- 0.380 0.611 ----- 0.243 RESID 54 (A): -0.261 0.416 -3.628 -1.160 2.470 0.854 RESID 55 (K): 0.585 -0.500 -3.913 1.688 -0.353 -0.135 RESID 56 (D): -1.324 -0.395 -3.236 -0.095 -1.174 -0.385 RESID 57 (R): -1.617 -0.316 -4.447 -2.035 1.554 -1.062 RESID 58 (C): -0.586 0.858 2.273 -5.024 14.517 -0.574 RESID 59 (R): 2.739 0.094 -1.729 -0.585 -0.638 0.346 RESID 60 (R): 3.963 -0.623 -2.190 3.676 -1.277 0.771 RESID 61 (K): 1.957 -0.352 -1.966 2.795 0.524 0.372 RESID 62 (S): -2.753 0.279 0.517 -0.968 1.427 -0.010 RESID 63 (C): 2.035 -0.503 2.228 4.684 10.489 -0.221 RESID 64 (R): -1.073 -0.447 -1.885 0.798 -1.457 -0.127 RESID 65 (N): 2.809 -0.524 0.568 0.945 -1.412 -0.311 RESID 67 (P): ----- 0.173 -4.437 -1.847 0.741 ----- RESID 68 (D): -1.532 0.280 -0.323 -0.877 0.553 0.099 RESID 69 (P): ----- -0.268 -5.512 -0.538 -1.229 ----- RESID 70 (V): 4.478 -0.030 -5.048 -0.157 -1.007 -0.452 RESID 71 (N): 3.698 -0.674 0.328 2.931 -1.537 1.169 RESID 72 (G): -3.705 ----- 3.243 1.817 ----- 0.017 RESID 73 (M): -0.829 0.683 -1.874 -2.017 3.763 0.922 RESID 74 (V): 4.161 0.387 0.875 -3.016 2.660 1.331 RESID 75 (H): -2.191 -0.070 1.874 -1.218 -3.016 1.024 RESID 76 (V): 2.651 -0.025 -2.328 1.026 -0.981 0.194 RESID 77 (I): -2.793 0.282 -4.365 -0.964 0.947 -0.518 RESID 78 (K): 5.864 0.128 -4.513 -1.179 -1.151 1.212 RESID 79 (G): 2.014 ----- 2.313 -0.010 ----- 0.076 RESID 80 (I): -9.745 1.085 0.806 -0.887 3.227 0.169 RESID 81 (Q): -4.368 0.176 -0.769 1.019 -1.699 0.058 RESID 82 (F): -2.848 -0.304 -2.561 -0.444 0.374 0.501 RESID 83 (G): 4.356 ----- 1.221 -0.314 ----- 1.045 RESID 84 (S): 1.906 -0.275 4.553 2.844 -1.015 0.780 RESID 85 (Q): -7.852 -0.069 -1.902 -0.134 0.523 -0.594 RESID 86 (I): -1.147 -0.350 1.431 1.958 -1.008 0.105 RESID 87 (K): -3.430 0.411 -0.916 -1.002 2.137 -0.951 RESID 88 (Y): -3.625 0.704 -0.200 0.632 5.804 -0.764 RESID 89 (S): -2.685 -0.039 3.001 -0.129 2.368 0.839 RESID 90 (C): -3.088 0.891 -0.654 -4.584 13.006 1.496 RESID 91 (T): 5.494 -0.355 1.911 1.185 -0.285 1.551 RESID 92 (K): 2.642 -0.083 -5.870 0.441 -0.369 -0.126 RESID 93 (G): 5.769 ----- 2.156 0.372 ----- 0.544 RESID 94 (Y): 0.178 -0.224 1.513 0.876 -0.035 0.479 RESID 95 (R): 2.450 0.452 1.543 0.406 -0.686 1.380 RESID 96 (L): 2.595 -0.214 -4.073 2.261 -0.677 -0.073 RESID 97 (I): 5.812 0.273 -2.756 -1.224 0.003 1.716 RESID 98 (G): 9.865 ----- 3.013 -0.940 ----- 0.743 RESID 99 (S): -0.018 0.042 0.353 -0.166 1.334 0.197 RESID 100 (S): -4.342 0.143 0.902 -1.321 0.520 -0.086 RESID 101 (S): 1.764 0.063 3.590 -0.090 0.244 0.301 RESID 102 (A): -4.512 0.151 -1.924 1.139 1.750 -0.694 RESID 103 (T): 1.078 0.215 1.655 -0.031 0.198 1.101 RESID 104 (C): 0.831 -0.033 -0.223 -4.246 13.831 -0.489 RESID 105 (I): 5.968 -0.185 0.470 1.270 0.664 0.155 RESID 106 (I): -3.667 -0.092 -3.848 1.479 4.032 -0.477 RESID 107 (S): -2.981 0.151 -0.356 -3.497 -0.470 -0.992 RESID 108 (G): 11.236 ----- 1.552 1.792 ----- 1.280 RESID 109 (D): 7.461 0.100 -1.498 -0.392 0.257 0.442 RESID 110 (T): 3.121 0.230 3.288 -2.516 -0.087 0.727 RESID 111 (V): -3.790 0.379 0.414 -1.625 0.700 -0.034 RESID 112 (I): -1.102 -0.203 0.264 0.769 1.391 0.248 RESID 113 (W): 0.930 -0.105 -6.543 -0.238 -0.604 -0.972 RESID 114 (D): 3.101 -0.294 -2.492 -1.000 -1.131 0.883 RESID 115 (Q): -2.015 0.568 -2.943 -3.489 3.610 -0.557 RESID 116 (E): -5.710 0.151 -3.333 -3.006 -0.183 -0.228 RESID 117 (T): 9.079 -0.718 5.093 1.118 0.105 0.572 RESID 118 (P): ----- 0.322 -0.568 -0.195 0.972 ----- RESID 119 (I): -7.096 0.031 -0.340 -1.383 -0.553 -0.015 RESID 120 (C): -3.831 0.680 0.191 -5.031 12.200 -0.418 RESID 121 (D): -1.074 0.839 -1.520 -3.347 2.792 -0.006 DATA CS_STAT_INFO N RMS: 4.118 ppm Count: 110 Average Difference: -0.306 +/- 4.126 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 128 Average Difference: -0.090 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 2.810 ppm Count: 115 Average Difference: 0.855 +/- 2.688 ppm DATA CS_STAT_INFO CA RMS: 2.055 ppm Count: 118 Average Difference: 0.588 +/- 1.977 ppm DATA CS_STAT_INFO CB RMS: 3.973 ppm Count: 109 Average Difference: -1.405 +/- 3.734 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 110 Average Difference: -0.242 +/- 0.711 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.885 -0.918 RESID 2 (C): HA 4.527 4.527 4.769 -0.242 RESID 2 (C): C 174.023 174.023 175.219 -1.196 RESID 2 (C): CA 58.972 58.972 58.661 0.311 RESID 2 (C): CB 45.059 45.059 26.911 18.148 RESID 2 (C): H 9.327 9.327 8.482 0.845 RESID 3 (N): N 119.722 119.722 118.022 1.700 RESID 3 (N): HA 5.249 5.249 4.611 0.638 RESID 3 (N): C 175.027 175.027 174.122 0.905 RESID 3 (N): CA 52.513 52.513 53.505 -0.992 RESID 3 (N): CB 39.643 39.643 37.280 2.363 RESID 3 (N): H 8.686 8.686 8.351 0.335 RESID 4 (A): N 122.403 122.403 118.207 4.196 RESID 4 (A): HA 4.429 4.429 4.676 -0.247 RESID 4 (A): C 173.517 173.517 176.267 -2.750 RESID 4 (A): CA 51.813 51.813 52.498 -0.685 RESID 4 (A): CB 16.987 16.987 18.422 -1.435 RESID 4 (A): H 8.401 8.401 8.240 0.161 RESID 5 (P): HA 3.908 3.908 4.675 -0.767 RESID 5 (P): C 172.806 172.806 177.115 -4.309 RESID 5 (P): CA 62.451 62.451 64.478 -2.027 RESID 5 (P): CB 31.552 31.552 32.340 -0.788 RESID 6 (E): N 121.296 121.296 115.143 6.153 RESID 6 (E): HA 4.191 4.191 4.403 -0.212 RESID 6 (E): C 172.835 172.835 174.285 -1.450 RESID 6 (E): CA 56.175 56.175 56.083 0.092 RESID 6 (E): CB 29.964 29.964 30.160 -0.196 RESID 6 (E): H 8.443 8.443 7.857 0.586 RESID 7 (W): N 124.746 124.746 124.212 0.534 RESID 7 (W): HA 3.932 3.932 4.807 -0.875 RESID 7 (W): C 174.236 174.236 174.881 -0.645 RESID 7 (W): CA 59.912 59.912 57.035 2.877 RESID 7 (W): CB 29.033 29.033 29.964 -0.931 RESID 7 (W): H 8.674 8.674 8.507 0.167 RESID 8 (L): N 125.782 125.782 130.947 -5.165 RESID 8 (L): HA 4.556 4.556 4.312 0.244 RESID 8 (L): CA 49.965 49.965 50.502 -0.537 RESID 8 (L): CB 42.893 42.893 43.545 -0.652 RESID 8 (L): H 7.922 7.922 7.907 0.015 RESID 9 (P): HA 3.598 3.598 3.691 -0.093 RESID 9 (P): C 172.961 172.961 175.995 -3.034 RESID 9 (P): CA 63.540 63.540 64.113 -0.573 RESID 9 (P): CB 31.437 31.437 31.662 -0.225 RESID 10 (F): N 106.863 106.863 112.724 -5.861 RESID 10 (F): HA 3.609 3.609 4.439 -0.830 RESID 10 (F): C 175.535 175.535 173.757 1.778 RESID 10 (F): CA 53.857 53.857 54.241 -0.384 RESID 10 (F): CB 40.775 40.775 37.292 3.483 RESID 10 (F): H 5.588 5.588 6.674 -1.086 RESID 11 (A): N 121.214 121.214 122.220 -1.006 RESID 11 (A): HA 5.143 5.143 4.932 0.211 RESID 11 (A): C 175.918 175.918 175.379 0.539 RESID 11 (A): CA 51.868 51.868 50.736 1.132 RESID 11 (A): CB 24.730 24.730 21.961 2.769 RESID 11 (A): H 6.349 6.349 7.027 -0.678 RESID 12 (R): N 117.160 117.160 121.077 -3.917 RESID 12 (R): HA 4.697 4.697 4.755 -0.058 RESID 12 (R): C 178.499 178.499 173.616 4.883 RESID 12 (R): CB 30.865 30.865 29.531 1.334 RESID 12 (R): H 9.219 9.219 8.656 0.563 RESID 13 (P): HA 3.669 3.669 4.401 -0.732 RESID 13 (P): C 171.555 171.555 177.184 -5.629 RESID 13 (P): CA 61.381 61.381 62.427 -1.046 RESID 13 (P): CB 31.548 31.548 31.744 -0.196 RESID 14 (T): N 112.823 112.823 113.421 -0.598 RESID 14 (T): HA 3.905 3.905 4.263 -0.358 RESID 14 (T): C 174.364 174.364 175.348 -0.984 RESID 14 (T): CA 63.180 63.180 63.348 -0.168 RESID 14 (T): CB 68.154 68.154 69.062 -0.908 RESID 14 (T): H 8.062 8.062 8.268 -0.206 RESID 15 (Q): N 119.736 119.736 117.994 1.742 RESID 15 (Q): HA 4.501 4.501 4.387 0.114 RESID 15 (Q): C 174.815 174.815 176.834 -2.019 RESID 15 (Q): CA 54.367 54.367 56.571 -2.204 RESID 15 (Q): CB 31.116 31.116 27.925 3.191 RESID 15 (Q): H 7.758 7.758 7.866 -0.108 RESID 16 (L): N 124.583 124.583 121.611 2.972 RESID 16 (L): HA 4.361 4.361 4.296 0.065 RESID 16 (L): C 172.167 172.167 178.827 -6.660 RESID 16 (L): CA 55.297 55.297 57.682 -2.385 RESID 16 (L): CB 42.034 42.034 41.437 0.598 RESID 16 (L): H 8.458 8.458 7.992 0.466 RESID 17 (T): N 116.730 116.730 113.035 3.695 RESID 17 (T): HA 4.633 4.633 3.945 0.688 RESID 17 (T): C 175.703 175.703 174.705 0.998 RESID 17 (T): CA 60.358 60.358 65.850 -5.492 RESID 17 (T): CB 70.110 70.110 68.562 1.548 RESID 17 (T): H 8.325 8.325 8.021 0.304 RESID 18 (D): N 122.839 122.839 116.961 5.878 RESID 18 (D): HA 4.742 4.742 4.375 0.367 RESID 18 (D): C 173.642 173.642 174.164 -0.522 RESID 18 (D): CA 53.213 53.213 53.689 -0.476 RESID 18 (D): CB 39.922 39.922 42.360 -2.438 RESID 18 (D): H 8.487 8.487 7.486 1.001 RESID 19 (E): N 120.523 120.523 120.084 0.439 RESID 19 (E): HA 4.073 4.073 4.341 -0.268 RESID 19 (E): C 174.249 174.249 175.547 -1.298 RESID 19 (E): CA 56.150 56.150 54.724 1.426 RESID 19 (E): CB 29.343 29.343 29.317 0.026 RESID 19 (E): H 7.931 7.931 7.154 0.777 RESID 20 (F): N 118.500 118.500 119.812 -1.312 RESID 20 (F): HA 4.746 4.746 4.382 0.364 RESID 20 (F): C 174.885 174.885 176.582 -1.697 RESID 20 (F): CA 57.514 57.514 61.261 -3.747 RESID 20 (F): CB 40.483 40.483 39.613 0.870 RESID 20 (F): H 8.279 8.279 7.677 0.602 RESID 21 (E): N 117.080 117.080 118.037 -0.957 RESID 21 (E): HA 5.010 5.010 4.766 0.244 RESID 21 (E): C 174.900 174.900 174.733 0.167 RESID 21 (E): CA 54.273 54.273 55.826 -1.553 RESID 21 (E): CB 31.373 31.373 32.338 -0.965 RESID 21 (E): H 7.022 7.022 8.012 -0.990 RESID 22 (F): N 119.655 119.655 119.350 0.305 RESID 22 (F): HA 4.969 4.969 4.869 0.100 RESID 22 (F): C 176.708 176.708 173.278 3.430 RESID 22 (F): CA 54.776 54.776 55.272 -0.496 RESID 22 (F): CB 41.746 41.746 42.384 -0.638 RESID 22 (F): H 8.974 8.974 8.530 0.444 RESID 23 (P): HA 4.588 4.588 4.642 -0.054 RESID 23 (P): C 171.163 171.163 176.715 -5.552 RESID 23 (P): CA 62.417 62.417 62.434 -0.017 RESID 23 (P): CB 32.655 32.655 32.483 0.172 RESID 24 (I): N 123.238 123.238 119.951 3.287 RESID 24 (I): HA 3.410 3.410 3.653 -0.243 RESID 24 (I): C 172.283 172.283 177.121 -4.838 RESID 24 (I): CA 64.046 64.046 63.104 0.942 RESID 24 (I): CB 37.449 37.449 37.800 -0.350 RESID 24 (I): H 8.199 8.199 8.355 -0.156 RESID 25 (G): N 115.962 115.962 113.986 1.976 RESID 25 (G): C 174.927 174.927 174.063 0.864 RESID 25 (G): CA 44.423 44.423 44.972 -0.549 RESID 25 (G): H 9.061 9.061 8.608 0.453 RESID 26 (T): N 117.152 117.152 118.321 -1.169 RESID 26 (T): HA 4.081 4.081 4.726 -0.645 RESID 26 (T): C 176.723 176.723 173.316 3.407 RESID 26 (T): CA 65.711 65.711 62.098 3.613 RESID 26 (T): CB 70.084 70.084 70.319 -0.235 RESID 26 (T): H 7.704 7.704 7.468 0.236 RESID 27 (Y): N 125.094 125.094 125.849 -0.755 RESID 27 (Y): HA 5.792 5.792 4.813 0.979 RESID 27 (Y): C 173.835 173.835 175.578 -1.743 RESID 27 (Y): CA 55.863 55.863 57.988 -2.125 RESID 27 (Y): CB 40.876 40.876 39.628 1.248 RESID 27 (Y): H 8.542 8.542 8.751 -0.209 RESID 28 (L): N 120.714 120.714 124.458 -3.744 RESID 28 (L): HA 4.784 4.784 4.456 0.328 RESID 28 (L): C 172.808 172.808 175.822 -3.014 RESID 28 (L): CA 53.183 53.183 53.482 -0.299 RESID 28 (L): CB 45.938 45.938 44.415 1.523 RESID 28 (L): H 9.000 9.000 8.208 0.792 RESID 29 (N): N 121.617 121.617 120.590 1.027 RESID 29 (N): HA 4.900 4.900 4.756 0.144 RESID 29 (N): C 174.783 174.783 174.057 0.726 RESID 29 (N): CA 54.232 54.232 52.465 1.767 RESID 29 (N): CB 39.191 39.191 38.633 0.558 RESID 29 (N): H 8.544 8.544 8.632 -0.088 RESID 30 (Y): N 126.738 126.738 123.784 2.954 RESID 30 (Y): HA 4.686 4.686 4.641 0.045 RESID 30 (Y): C 174.911 174.911 175.277 -0.366 RESID 30 (Y): CA 56.901 56.901 56.948 -0.047 RESID 30 (Y): CB 44.842 44.842 40.634 4.208 RESID 30 (Y): H 9.324 9.324 7.943 1.381 RESID 31 (E): N 114.116 114.116 122.648 -8.532 RESID 31 (E): HA 4.710 4.710 4.609 0.101 RESID 31 (E): C 173.694 173.694 174.532 -0.838 RESID 31 (E): CA 53.119 53.119 54.911 -1.792 RESID 31 (E): CB 32.626 32.626 33.083 -0.457 RESID 31 (E): H 8.553 8.553 8.572 -0.019 RESID 32 (C): N 121.086 121.086 122.158 -1.072 RESID 32 (C): HA 5.051 5.051 4.975 0.076 RESID 32 (C): C 173.553 173.553 175.681 -2.128 RESID 32 (C): CA 54.480 54.480 58.429 -3.949 RESID 32 (C): CB 37.487 37.487 28.419 9.068 RESID 32 (C): H 9.784 9.784 8.822 0.962 RESID 33 (R): N 123.418 123.418 122.383 1.035 RESID 33 (R): C 176.822 176.822 174.743 2.079 RESID 33 (R): CA 56.311 56.311 54.477 1.835 RESID 33 (R): CB 29.343 29.343 29.473 -0.130 RESID 33 (R): H 7.898 7.898 7.969 -0.071 RESID 34 (P): HA 4.380 4.380 4.422 -0.042 RESID 34 (P): CA 64.055 64.055 63.545 0.510 RESID 34 (P): CB 31.335 31.335 31.966 -0.631 RESID 35 (G): N 111.039 111.039 109.375 1.664 RESID 35 (G): C 177.546 177.546 173.766 3.780 RESID 35 (G): CA 43.899 43.899 44.771 -0.872 RESID 35 (G): H 8.378 8.378 8.626 -0.248 RESID 36 (Y): N 116.682 116.682 118.306 -1.624 RESID 36 (Y): HA 5.021 5.021 4.865 0.156 RESID 36 (Y): C 174.005 174.005 175.724 -1.719 RESID 36 (Y): CA 56.495 56.495 56.911 -0.416 RESID 36 (Y): CB 40.981 40.981 39.538 1.443 RESID 36 (Y): H 8.175 8.175 7.426 0.749 RESID 37 (S): N 115.855 115.855 119.090 -3.235 RESID 37 (S): HA 4.819 4.819 4.271 0.548 RESID 37 (S): C 175.442 175.442 175.354 0.088 RESID 37 (S): CA 56.534 56.534 60.558 -4.024 RESID 37 (S): CB 65.642 65.642 63.579 2.063 RESID 37 (S): H 9.711 9.711 8.403 1.308 RESID 38 (G): N 113.435 113.435 109.492 3.943 RESID 38 (G): C 175.876 175.876 173.855 2.021 RESID 38 (G): CA 45.268 45.268 44.697 0.571 RESID 38 (G): H 8.288 8.288 7.936 0.352 RESID 39 (R): N 124.199 124.199 122.870 1.329 RESID 39 (R): HA 4.739 4.739 4.404 0.335 RESID 39 (R): C 175.413 175.413 173.868 1.545 RESID 39 (R): CA 54.740 54.740 53.158 1.582 RESID 39 (R): CB 29.634 29.634 30.619 -0.985 RESID 39 (R): H 8.350 8.350 8.360 -0.010 RESID 40 (P): HA 4.658 4.658 4.302 0.356 RESID 40 (P): C 173.702 173.702 175.518 -1.816 RESID 40 (P): CA 64.470 64.470 63.029 1.442 RESID 40 (P): CB 32.188 32.188 32.106 0.082 RESID 41 (F): N 118.388 118.388 121.328 -2.940 RESID 41 (F): HA 5.163 5.163 4.729 0.434 RESID 41 (F): C 176.886 176.886 174.922 1.964 RESID 41 (F): CA 55.566 55.566 55.973 -0.407 RESID 41 (F): CB 41.264 41.264 42.320 -1.056 RESID 41 (F): H 8.017 8.017 7.979 0.038 RESID 42 (S): N 114.056 114.056 117.183 -3.127 RESID 42 (S): HA 5.771 5.771 4.767 1.004 RESID 42 (S): C 174.978 174.978 174.159 0.819 RESID 42 (S): CA 56.668 56.668 58.237 -1.569 RESID 42 (S): CB 66.152 66.152 63.955 2.197 RESID 42 (S): H 8.540 8.540 8.389 0.151 RESID 43 (I): N 115.669 115.669 119.533 -3.864 RESID 43 (I): HA 5.065 5.065 4.429 0.636 RESID 43 (I): C 174.535 174.535 174.300 0.235 RESID 43 (I): CA 60.044 60.044 60.763 -0.719 RESID 43 (I): CB 40.355 40.355 38.501 1.854 RESID 43 (I): H 8.637 8.637 7.629 1.008 RESID 44 (I): N 120.215 120.215 124.755 -4.540 RESID 44 (I): HA 5.286 5.286 4.968 0.318 RESID 44 (I): C 174.033 174.033 177.407 -3.374 RESID 44 (I): CA 59.656 59.656 59.432 0.224 RESID 44 (I): CB 42.330 42.330 39.842 2.488 RESID 44 (I): H 8.687 8.687 8.288 0.399 RESID 45 (C): N 126.257 126.257 128.620 -2.363 RESID 45 (C): HA 3.752 3.752 4.068 -0.316 RESID 45 (C): C 174.946 174.946 176.112 -1.166 RESID 45 (C): CA 55.066 55.066 59.792 -4.726 RESID 45 (C): CB 38.611 38.611 23.933 14.678 RESID 45 (C): H 7.993 7.993 9.188 -1.195 RESID 46 (L): N 132.514 132.514 121.122 11.392 RESID 46 (L): HA 4.416 4.416 3.981 0.435 RESID 46 (L): C 172.195 172.195 177.264 -5.069 RESID 46 (L): CA 54.344 54.344 56.974 -2.630 RESID 46 (L): CB 44.204 44.204 41.989 2.215 RESID 46 (L): H 8.826 8.826 8.159 0.667 RESID 47 (K): N 115.254 115.254 118.837 -3.583 RESID 47 (K): HA 3.988 3.988 4.234 -0.246 RESID 47 (K): C 173.781 173.781 176.051 -2.270 RESID 47 (K): CA 57.983 57.983 55.429 2.554 RESID 47 (K): CB 31.208 31.208 32.092 -0.884 RESID 47 (K): H 7.949 7.949 7.775 0.174 RESID 48 (N): N 115.283 115.283 125.827 -10.544 RESID 48 (N): HA 4.536 4.536 4.410 0.126 RESID 48 (N): CA 53.540 53.540 54.120 -0.580 RESID 48 (N): CB 36.372 36.372 36.661 -0.289 RESID 48 (N): H 8.432 8.432 9.110 -0.678 RESID 49 (S): N 110.595 110.595 105.477 5.118 RESID 49 (S): HA 3.969 3.969 3.920 0.049 RESID 49 (S): CA 59.790 59.790 59.478 0.312 RESID 49 (S): CB 60.870 60.870 61.999 -1.129 RESID 49 (S): H 8.457 8.457 8.222 0.235 RESID 50 (V): N 117.680 117.680 118.716 -1.036 RESID 50 (V): HA 4.333 4.333 3.981 0.352 RESID 50 (V): C 175.347 175.347 174.893 0.454 RESID 50 (V): CA 59.884 59.884 63.294 -3.410 RESID 50 (V): CB 34.837 34.837 34.164 0.673 RESID 50 (V): H 6.840 6.840 7.698 -0.858 RESID 51 (W): N 123.510 123.510 115.812 7.698 RESID 51 (W): HA 5.322 5.322 5.188 0.134 RESID 51 (W): C 170.736 170.736 176.450 -5.714 RESID 51 (W): CA 55.937 55.937 56.857 -0.920 RESID 51 (W): CB 30.791 30.791 32.643 -1.852 RESID 51 (W): H 8.310 8.310 7.677 0.633 RESID 52 (T): N 115.962 115.962 114.985 0.977 RESID 52 (T): HA 4.656 4.656 4.157 0.499 RESID 52 (T): C 175.780 175.780 175.251 0.529 RESID 52 (T): CA 61.376 61.376 64.514 -3.138 RESID 52 (T): CB 70.723 70.723 69.049 1.674 RESID 52 (T): H 9.026 9.026 8.301 0.725 RESID 53 (G): N 108.521 108.521 107.529 0.992 RESID 53 (G): C 174.881 174.881 172.022 2.859 RESID 53 (G): CA 45.344 45.344 45.226 0.118 RESID 53 (G): H 8.292 8.292 7.761 0.531 RESID 54 (A): N 121.857 121.857 125.327 -3.470 RESID 54 (A): HA 4.153 4.153 4.423 -0.270 RESID 54 (A): C 172.786 172.786 176.713 -3.927 RESID 54 (A): CA 51.697 51.697 51.086 0.611 RESID 54 (A): CB 19.714 19.714 17.865 1.849 RESID 54 (A): H 8.443 8.443 8.492 -0.049 RESID 55 (K): N 118.318 118.318 119.611 -1.293 RESID 55 (K): HA 3.744 3.744 4.566 -0.822 RESID 55 (K): C 172.519 172.519 176.109 -3.590 RESID 55 (K): CA 57.944 57.944 55.320 2.624 RESID 55 (K): CB 32.632 32.632 33.526 -0.894 RESID 55 (K): H 7.612 7.612 7.858 -0.246 RESID 56 (D): N 119.214 119.214 120.860 -1.646 RESID 56 (D): HA 4.117 4.117 4.566 -0.449 RESID 56 (D): C 173.700 173.700 176.149 -2.449 RESID 56 (D): CA 55.384 55.384 54.734 0.650 RESID 56 (D): CB 39.170 39.170 39.533 -0.363 RESID 56 (D): H 8.555 8.555 8.725 -0.170 RESID 57 (R): N 116.006 116.006 118.658 -2.652 RESID 57 (R): HA 3.880 3.880 4.310 -0.430 RESID 57 (R): C 171.638 171.638 176.337 -4.699 RESID 57 (R): CA 55.927 55.927 57.467 -1.540 RESID 57 (R): CB 32.157 32.157 30.559 1.597 RESID 57 (R): H 7.352 7.352 8.834 -1.482 RESID 58 (C): N 115.000 115.000 116.425 -1.425 RESID 58 (C): HA 5.574 5.574 4.746 0.828 RESID 58 (C): C 175.576 175.576 173.077 2.499 RESID 58 (C): CA 52.852 52.852 57.350 -4.498 RESID 58 (C): CB 43.576 43.576 29.602 13.975 RESID 58 (C): H 7.587 7.587 8.269 -0.682 RESID 59 (R): N 123.440 123.440 121.173 2.267 RESID 59 (R): HA 4.760 4.760 4.548 0.212 RESID 59 (R): C 173.566 173.566 175.044 -1.478 RESID 59 (R): CA 54.239 54.239 54.817 -0.578 RESID 59 (R): CB 32.802 32.802 34.026 -1.224 RESID 59 (R): H 8.984 8.984 8.625 0.359 RESID 60 (R): N 125.644 125.644 122.752 2.892 RESID 60 (R): HA 3.651 3.651 4.150 -0.499 RESID 60 (R): C 172.119 172.119 175.255 -3.136 RESID 60 (R): CA 58.298 58.298 54.772 3.526 RESID 60 (R): CB 31.268 31.268 31.615 -0.347 RESID 60 (R): H 9.163 9.163 8.447 0.716 RESID 61 (K): N 124.217 124.217 122.158 2.059 RESID 61 (K): HA 4.117 4.117 4.491 -0.374 RESID 61 (K): C 173.791 173.791 175.955 -2.164 RESID 61 (K): CA 57.198 57.198 54.909 2.289 RESID 61 (K): CB 35.214 35.214 34.019 1.195 RESID 61 (K): H 8.601 8.601 8.293 0.308 RESID 62 (S): N 114.120 114.120 115.852 -1.732 RESID 62 (S): HA 4.765 4.765 4.509 0.256 RESID 62 (S): C 175.019 175.019 174.719 0.300 RESID 62 (S): CA 58.227 58.227 58.828 -0.601 RESID 62 (S): CB 65.387 65.387 63.754 1.633 RESID 62 (S): H 8.494 8.494 8.397 0.097 RESID 63 (C): N 122.858 122.858 125.422 -2.564 RESID 63 (C): HA 4.068 4.068 4.493 -0.425 RESID 63 (C): C 176.076 176.076 174.382 1.694 RESID 63 (C): CA 61.267 61.267 58.659 2.608 RESID 63 (C): CB 40.768 40.768 28.675 12.093 RESID 63 (C): H 8.359 8.359 8.177 0.182 RESID 64 (R): N 118.145 118.145 121.545 -3.400 RESID 64 (R): HA 4.166 4.166 4.823 -0.657 RESID 64 (R): C 173.077 173.077 174.035 -0.958 RESID 64 (R): CA 55.980 55.980 55.001 0.979 RESID 64 (R): CB 30.459 30.459 32.944 -2.485 RESID 64 (R): H 8.496 8.496 8.803 -0.306 RESID 65 (N): N 122.302 122.302 118.181 4.121 RESID 65 (N): HA 4.734 4.734 5.139 -0.405 RESID 65 (N): C 175.117 175.117 174.454 0.663 RESID 65 (N): CA 52.112 52.112 51.805 0.307 RESID 65 (N): CB 38.367 38.367 38.290 0.077 RESID 65 (N): H 8.691 8.691 8.883 -0.192 RESID 67 (P): HA 4.483 4.483 4.265 0.218 RESID 67 (P): C 172.228 172.228 176.924 -4.696 RESID 67 (P): CA 61.666 61.666 63.467 -1.801 RESID 67 (P): CB 32.487 32.487 31.961 0.526 RESID 68 (D): N 118.184 118.184 118.307 -0.123 RESID 68 (D): HA 4.642 4.642 4.364 0.278 RESID 68 (D): C 173.951 173.951 174.090 -0.139 RESID 68 (D): CA 53.179 53.179 54.603 -1.424 RESID 68 (D): CB 40.499 40.499 41.450 -0.951 RESID 68 (D): H 8.201 8.201 7.980 0.221 RESID 69 (P): HA 4.236 4.236 4.439 -0.203 RESID 69 (P): C 172.350 172.350 177.501 -5.151 RESID 69 (P): CA 61.911 61.911 62.472 -0.561 RESID 69 (P): CB 31.235 31.235 32.746 -1.511 RESID 70 (V): N 125.745 125.745 120.450 5.295 RESID 70 (V): HA 3.659 3.659 3.677 -0.018 RESID 70 (V): C 171.231 171.231 177.758 -6.527 RESID 70 (V): CA 64.664 64.664 65.116 -0.452 RESID 70 (V): CB 30.851 30.851 31.326 -0.475 RESID 70 (V): H 8.251 8.251 8.555 -0.304 RESID 71 (N): N 119.702 119.702 119.200 0.502 RESID 71 (N): HA 4.001 4.001 4.538 -0.537 RESID 71 (N): C 176.167 176.167 175.646 0.521 RESID 71 (N): CA 55.520 55.520 54.392 1.128 RESID 71 (N): CB 36.242 36.242 38.850 -2.608 RESID 71 (N): H 8.994 8.994 8.284 0.710 RESID 72 (G): N 104.254 104.254 105.109 -0.855 RESID 72 (G): C 177.732 177.732 173.668 4.064 RESID 72 (G): CA 47.098 47.098 44.727 2.371 RESID 72 (G): H 7.637 7.637 8.283 -0.646 RESID 73 (M): N 116.529 116.529 120.672 -4.143 RESID 73 (M): HA 4.887 4.887 4.608 0.279 RESID 73 (M): C 175.128 175.128 174.463 0.665 RESID 73 (M): CA 54.890 54.890 54.623 0.266 RESID 73 (M): CB 36.837 36.837 33.826 3.011 RESID 73 (M): H 8.819 8.819 8.114 0.705 RESID 74 (V): N 122.511 122.511 122.841 -0.330 RESID 74 (V): HA 4.603 4.603 4.752 -0.149 RESID 74 (V): C 176.573 176.573 174.138 2.435 RESID 74 (V): CA 59.009 59.009 59.124 -0.115 RESID 74 (V): CB 34.502 34.502 34.358 0.144 RESID 74 (V): H 8.796 8.796 8.141 0.655 RESID 75 (H): N 125.200 125.200 127.227 -2.027 RESID 75 (H): HA 4.714 4.714 4.847 -0.133 RESID 75 (H): C 175.500 175.500 173.395 2.105 RESID 75 (H): CA 53.685 53.685 54.813 -1.128 RESID 75 (H): CB 29.008 29.008 33.187 -4.179 RESID 75 (H): H 8.977 8.977 8.366 0.611 RESID 76 (V): N 127.456 127.456 123.113 4.343 RESID 76 (V): HA 4.172 4.172 4.245 -0.073 RESID 76 (V): C 173.257 173.257 175.207 -1.950 RESID 76 (V): CA 62.198 62.198 60.825 1.373 RESID 76 (V): CB 31.340 31.340 33.516 -2.176 RESID 76 (V): H 8.926 8.926 8.506 0.420 RESID 77 (I): N 126.756 126.756 129.444 -2.688 RESID 77 (I): HA 4.151 4.151 3.920 0.231 RESID 77 (I): C 172.744 172.744 177.229 -4.485 RESID 77 (I): CA 62.934 62.934 63.892 -0.958 RESID 77 (I): CB 39.172 39.172 38.287 0.885 RESID 77 (I): H 7.978 7.978 8.314 -0.336 RESID 78 (K): N 123.427 123.427 117.886 5.541 RESID 78 (K): HA 4.577 4.577 4.493 0.084 RESID 78 (K): C 172.800 172.800 176.889 -4.089 RESID 78 (K): CA 55.383 55.383 54.566 0.818 RESID 78 (K): CB 32.852 32.852 33.089 -0.237 RESID 78 (K): H 9.415 9.415 8.309 1.106 RESID 79 (G): N 108.777 108.777 106.675 2.102 RESID 79 (G): C 176.221 176.221 174.208 2.013 RESID 79 (G): CA 44.882 44.882 45.162 -0.280 RESID 79 (G): H 7.857 7.857 8.419 -0.562 RESID 80 (I): N 109.131 109.131 117.592 -8.461 RESID 80 (I): HA 4.958 4.958 4.108 0.850 RESID 80 (I): C 174.883 174.883 174.841 0.042 RESID 80 (I): CA 60.657 60.657 61.605 -0.948 RESID 80 (I): CB 38.711 38.711 35.922 2.789 RESID 80 (I): H 8.076 8.076 8.191 -0.115 RESID 81 (Q): N 116.732 116.732 120.489 -3.757 RESID 81 (Q): HA 4.666 4.666 4.646 0.020 RESID 81 (Q): C 172.989 172.989 174.286 -1.297 RESID 81 (Q): CA 55.501 55.501 54.050 1.451 RESID 81 (Q): CB 30.674 30.674 33.243 -2.569 RESID 81 (Q): H 7.682 7.682 8.054 -0.372 RESID 82 (F): N 119.773 119.773 121.854 -2.081 RESID 82 (F): HA 3.880 3.880 3.995 -0.115 RESID 82 (F): C 173.680 173.680 176.447 -2.767 RESID 82 (F): CA 58.685 58.685 59.722 -1.037 RESID 82 (F): CB 40.119 40.119 39.396 0.723 RESID 82 (F): H 8.615 8.615 8.136 0.479 RESID 83 (G): N 119.507 119.507 115.776 3.731 RESID 83 (G): C 174.662 174.662 174.170 0.492 RESID 83 (G): CA 44.491 44.491 44.601 -0.110 RESID 83 (G): H 9.086 9.086 8.203 0.883 RESID 84 (S): N 118.128 118.128 117.649 0.479 RESID 84 (S): HA 4.415 4.415 4.518 -0.103 RESID 84 (S): C 177.247 177.247 173.393 3.854 RESID 84 (S): CA 60.111 60.111 59.017 1.094 RESID 84 (S): CB 64.281 64.281 64.657 -0.376 RESID 84 (S): H 8.573 8.573 7.823 0.750 RESID 85 (Q): N 119.913 119.913 122.981 -3.068 RESID 85 (Q): HA 5.819 5.819 5.712 0.107 RESID 85 (Q): C 172.795 172.795 175.009 -2.214 RESID 85 (Q): CA 54.165 54.165 54.237 -0.072 RESID 85 (Q): CB 32.744 32.744 32.334 0.410 RESID 85 (Q): H 8.211 8.211 8.520 -0.309 RESID 86 (I): N 119.724 119.724 119.308 0.416 RESID 86 (I): HA 4.757 4.757 4.957 -0.200 RESID 86 (I): C 174.969 174.969 173.643 1.326 RESID 86 (I): CA 59.827 59.827 58.565 1.262 RESID 86 (I): CB 40.794 40.794 41.647 -0.853 RESID 86 (I): H 9.215 9.215 8.785 0.430 RESID 87 (K): N 117.135 117.135 119.583 -2.448 RESID 87 (K): HA 5.235 5.235 5.116 0.119 RESID 87 (K): C 174.599 174.599 175.592 -0.993 RESID 87 (K): CA 53.713 53.713 54.028 -0.315 RESID 87 (K): CB 36.827 36.827 34.824 2.003 RESID 87 (K): H 7.600 7.600 8.612 -1.012 RESID 88 (Y): N 119.004 119.004 124.899 -5.895 RESID 88 (Y): HA 5.422 5.422 4.801 0.621 RESID 88 (Y): C 174.407 174.407 175.293 -0.886 RESID 88 (Y): CA 56.935 56.935 56.819 0.116 RESID 88 (Y): CB 43.959 43.959 38.638 5.321 RESID 88 (Y): H 8.601 8.601 8.837 -0.236 RESID 89 (S): N 113.228 113.228 117.546 -4.318 RESID 89 (S): HA 4.668 4.668 4.935 -0.267 RESID 89 (S): C 177.136 177.136 174.306 2.830 RESID 89 (S): CA 57.291 57.291 57.051 0.240 RESID 89 (S): CB 66.534 66.534 64.958 1.576 RESID 89 (S): H 9.007 9.007 7.982 1.025 RESID 90 (C): N 116.009 116.009 118.576 -2.567 RESID 90 (C): HA 5.421 5.421 4.504 0.917 RESID 90 (C): C 173.812 173.812 173.226 0.586 RESID 90 (C): CA 53.084 53.084 58.357 -5.273 RESID 90 (C): CB 41.404 41.404 27.924 13.480 RESID 90 (C): H 8.806 8.806 8.239 0.567 RESID 91 (T): N 120.813 120.813 113.511 7.302 RESID 91 (T): HA 3.994 3.994 4.431 -0.437 RESID 91 (T): C 176.445 176.445 174.474 1.971 RESID 91 (T): CA 63.440 63.440 61.144 2.296 RESID 91 (T): CB 69.608 69.608 71.278 -1.670 RESID 91 (T): H 8.737 8.737 6.499 2.238 RESID 92 (K): N 124.963 124.963 125.598 -0.635 RESID 92 (K): HA 4.104 4.104 4.212 -0.108 RESID 92 (K): C 172.310 172.310 178.090 -5.780 RESID 92 (K): CA 58.887 58.887 57.834 1.053 RESID 92 (K): CB 32.139 32.139 32.888 -0.749 RESID 92 (K): H 8.325 8.325 8.637 -0.312 RESID 93 (G): N 113.608 113.608 108.388 5.220 RESID 93 (G): C 175.127 175.127 172.946 2.181 RESID 93 (G): CA 44.711 44.711 44.445 0.266 RESID 93 (G): H 8.827 8.827 8.066 0.761 RESID 94 (Y): N 119.900 119.900 121.109 -1.209 RESID 94 (Y): HA 4.642 4.642 4.855 -0.213 RESID 94 (Y): C 174.548 174.548 173.675 0.873 RESID 94 (Y): CA 57.158 57.158 55.596 1.562 RESID 94 (Y): CB 40.194 40.194 39.757 0.437 RESID 94 (Y): H 8.281 8.281 7.694 0.587 RESID 95 (R): N 122.431 122.431 120.944 1.487 RESID 95 (R): HA 4.528 4.528 4.257 0.271 RESID 95 (R): C 175.179 175.179 174.152 1.027 RESID 95 (R): CA 54.553 54.553 54.197 0.356 RESID 95 (R): CB 32.201 32.201 31.815 0.386 RESID 95 (R): H 9.608 9.608 8.510 1.098 RESID 96 (L): N 125.652 125.652 124.054 1.598 RESID 96 (L): HA 4.662 4.662 4.503 0.159 RESID 96 (L): C 172.420 172.420 176.812 -4.392 RESID 96 (L): CA 56.503 56.503 54.154 2.349 RESID 96 (L): CB 42.806 42.806 43.388 -0.582 RESID 96 (L): H 8.231 8.231 8.287 -0.056 RESID 97 (I): N 131.597 131.597 126.085 5.512 RESID 97 (I): HA 4.240 4.240 3.935 0.305 RESID 97 (I): C 174.158 174.158 176.812 -2.654 RESID 97 (I): CA 61.169 61.169 61.861 -0.692 RESID 97 (I): CB 37.803 37.803 37.857 -0.054 RESID 97 (I): H 9.661 9.661 8.353 1.308 RESID 98 (G): N 116.731 116.731 107.434 9.297 RESID 98 (G): C 176.923 176.923 173.897 3.026 RESID 98 (G): CA 43.064 43.064 44.081 -1.016 RESID 98 (G): H 8.465 8.465 7.844 0.621 RESID 99 (S): N 116.632 116.632 117.292 -0.660 RESID 99 (S): HA 4.509 4.509 4.614 -0.105 RESID 99 (S): C 175.013 175.013 174.176 0.837 RESID 99 (S): CA 58.328 58.328 58.302 0.026 RESID 99 (S): CB 63.996 63.996 63.920 0.075 RESID 99 (S): H 8.759 8.759 8.561 0.198 RESID 100 (S): N 116.696 116.696 119.013 -2.317 RESID 100 (S): HA 4.447 4.447 4.609 -0.162 RESID 100 (S): C 175.403 175.403 173.986 1.417 RESID 100 (S): CA 59.209 59.209 59.610 -0.401 RESID 100 (S): CB 64.035 64.035 63.767 0.268 RESID 100 (S): H 8.617 8.617 8.835 -0.218 RESID 101 (S): N 115.247 115.247 114.900 0.347 RESID 101 (S): HA 5.346 5.346 5.443 -0.097 RESID 101 (S): C 176.888 176.888 172.810 4.078 RESID 101 (S): CA 57.021 57.021 56.877 0.144 RESID 101 (S): CB 66.391 66.391 66.069 0.322 RESID 101 (S): H 7.952 7.952 7.539 0.413 RESID 102 (A): N 121.438 121.438 121.512 -0.074 RESID 102 (A): HA 5.087 5.087 5.083 0.004 RESID 102 (A): C 173.807 173.807 175.800 -1.993 RESID 102 (A): CA 51.823 51.823 51.095 0.728 RESID 102 (A): CB 24.071 24.071 22.583 1.488 RESID 102 (A): H 8.286 8.286 8.368 -0.082 RESID 103 (T): N 118.007 118.007 117.919 0.088 RESID 103 (T): HA 5.560 5.560 5.327 0.233 RESID 103 (T): C 176.159 176.159 173.676 2.483 RESID 103 (T): CA 61.342 61.342 61.448 -0.106 RESID 103 (T): CB 71.171 71.171 71.084 0.087 RESID 103 (T): H 9.636 9.636 9.733 -0.097 RESID 104 (C): N 127.602 127.602 128.649 -1.047 RESID 104 (C): HA 4.366 4.366 4.910 -0.544 RESID 104 (C): C 174.892 174.892 173.867 1.025 RESID 104 (C): CA 55.479 55.479 57.377 -1.898 RESID 104 (C): CB 39.185 39.185 25.969 13.216 RESID 104 (C): H 8.338 8.338 8.538 -0.200 RESID 105 (I): N 126.775 126.775 124.010 2.765 RESID 105 (I): HA 4.909 4.909 5.085 -0.176 RESID 105 (I): C 174.390 174.390 173.664 0.726 RESID 105 (I): CA 60.221 60.221 59.108 1.113 RESID 105 (I): CB 42.522 42.522 41.899 0.623 RESID 105 (I): H 9.375 9.375 9.155 0.220 RESID 106 (I): N 118.256 118.256 122.153 -3.897 RESID 106 (I): HA 4.070 4.070 4.087 -0.017 RESID 106 (I): C 172.560 172.560 176.639 -4.079 RESID 106 (I): CA 61.889 61.889 60.387 1.502 RESID 106 (I): CB 39.685 39.685 36.035 3.650 RESID 106 (I): H 8.041 8.041 8.462 -0.421 RESID 107 (S): N 120.167 120.167 124.396 -4.229 RESID 107 (S): HA 4.376 4.376 4.316 0.060 RESID 107 (S): C 174.594 174.594 175.575 -0.981 RESID 107 (S): CA 57.111 57.111 60.157 -3.046 RESID 107 (S): CB 63.835 63.835 63.742 0.093 RESID 107 (S): H 8.013 8.013 9.032 -1.019 RESID 108 (G): N 119.089 119.089 108.798 10.291 RESID 108 (G): C 174.665 174.665 174.193 0.472 RESID 108 (G): CA 47.488 47.488 45.234 2.254 RESID 108 (G): H 9.116 9.116 7.861 1.255 RESID 109 (D): N 127.143 127.143 121.007 6.136 RESID 109 (D): HA 4.761 4.761 4.543 0.218 RESID 109 (D): C 173.724 173.724 176.042 -2.318 RESID 109 (D): CA 53.723 53.723 55.887 -2.164 RESID 109 (D): CB 41.232 41.232 40.795 0.437 RESID 109 (D): H 8.845 8.845 8.482 0.363 RESID 110 (T): N 115.044 115.044 111.626 3.418 RESID 110 (T): HA 4.663 4.663 4.496 0.167 RESID 110 (T): C 175.636 175.636 172.360 3.276 RESID 110 (T): CA 58.612 58.612 60.575 -1.963 RESID 110 (T): CB 71.146 71.146 71.183 -0.037 RESID 110 (T): H 8.134 8.134 7.377 0.757 RESID 111 (V): N 115.728 115.728 118.798 -3.070 RESID 111 (V): HA 5.315 5.315 4.725 0.590 RESID 111 (V): C 174.752 174.752 174.237 0.515 RESID 111 (V): CA 58.641 58.641 60.535 -1.894 RESID 111 (V): CB 33.824 33.824 32.646 1.178 RESID 111 (V): H 8.310 8.310 8.452 -0.142 RESID 112 (I): N 117.116 117.116 118.284 -1.168 RESID 112 (I): HA 4.506 4.506 4.683 -0.177 RESID 112 (I): C 174.637 174.637 174.206 0.431 RESID 112 (I): CA 59.495 59.495 58.977 0.518 RESID 112 (I): CB 43.191 43.191 41.786 1.405 RESID 112 (I): H 8.945 8.945 8.728 0.217 RESID 113 (W): N 121.755 121.755 120.795 0.960 RESID 113 (W): HA 5.107 5.107 5.338 -0.231 RESID 113 (W): C 170.413 170.413 176.920 -6.507 RESID 113 (W): CA 56.377 56.377 56.136 0.240 RESID 113 (W): CB 30.296 30.296 31.140 -0.844 RESID 113 (W): H 7.567 7.567 8.596 -1.029 RESID 114 (D): N 123.286 123.286 119.224 4.062 RESID 114 (D): HA 4.207 4.207 4.491 -0.284 RESID 114 (D): C 174.083 174.083 176.372 -2.289 RESID 114 (D): CA 55.401 55.401 54.404 0.997 RESID 114 (D): CB 40.149 40.149 40.263 -0.114 RESID 114 (D): H 9.451 9.451 8.600 0.851 RESID 115 (Q): N 116.139 116.139 119.476 -3.337 RESID 115 (Q): HA 4.745 4.745 4.146 0.599 RESID 115 (Q): C 173.639 173.639 176.663 -3.024 RESID 115 (Q): CA 53.183 53.183 56.624 -3.441 RESID 115 (Q): CB 32.323 32.323 29.279 3.044 RESID 115 (Q): H 7.305 7.305 7.910 -0.605 RESID 116 (E): N 120.881 120.881 123.652 -2.771 RESID 116 (E): HA 4.330 4.330 4.223 0.107 RESID 116 (E): C 173.578 173.578 176.681 -3.103 RESID 116 (E): CA 55.157 55.157 58.262 -3.105 RESID 116 (E): CB 30.215 30.215 29.922 0.293 RESID 116 (E): H 8.615 8.615 8.864 -0.249 RESID 117 (T): N 119.889 119.889 110.891 8.998 RESID 117 (T): HA 3.609 3.609 4.361 -0.752 RESID 117 (T): C 176.699 176.699 171.532 5.167 RESID 117 (T): CA 61.757 61.757 60.471 1.286 RESID 117 (T): CB 69.799 69.799 69.645 0.154 RESID 117 (T): H 8.075 8.075 7.501 0.574 RESID 118 (P): HA 4.532 4.532 4.417 0.115 RESID 118 (P): C 175.300 175.300 175.879 -0.579 RESID 118 (P): CA 62.360 62.360 63.061 -0.701 RESID 118 (P): CB 32.888 32.888 32.010 0.879 RESID 119 (I): N 114.729 114.729 121.832 -7.103 RESID 119 (I): HA 4.287 4.287 4.407 -0.120 RESID 119 (I): C 174.748 174.748 174.305 0.443 RESID 119 (I): CA 59.242 59.242 60.160 -0.918 RESID 119 (I): CB 41.184 41.184 42.576 -1.392 RESID 119 (I): H 7.874 7.874 7.924 -0.050 RESID 120 (C): N 123.444 123.444 123.578 -0.134 RESID 120 (C): HA 5.550 5.550 5.045 0.505 RESID 120 (C): C 175.583 175.583 174.863 0.720 RESID 120 (C): CA 53.694 53.694 58.280 -4.586 RESID 120 (C): CB 41.450 41.450 28.481 12.969 RESID 120 (C): H 8.583 8.583 8.547 0.036 RESID 121 (D): N 124.459 124.459 124.975 -0.516 RESID 121 (D): HA 5.307 5.307 4.432 0.875 RESID 121 (D): C 174.495 174.495 176.268 -1.773 RESID 121 (D): CA 52.217 52.217 55.444 -3.227 RESID 121 (D): CB 44.403 44.403 41.458 2.945 RESID 121 (D): H 9.309 9.309 9.110 0.199 N HA C CA CB H RESID 3 (N): 1.700 0.638 0.905 -0.992 2.363 0.335 RESID 4 (A): 4.196 -0.247 -2.750 -0.685 -1.435 0.161 RESID 5 (P): ----- -0.767 -4.309 -2.027 -0.788 ----- RESID 6 (E): 6.153 -0.212 -1.450 0.092 -0.196 0.586 RESID 7 (W): 0.534 -0.875 -0.645 2.877 -0.931 0.167 RESID 8 (L): -5.165 0.244 ----- -0.537 -0.652 0.015 RESID 9 (P): ----- -0.093 -3.034 -0.573 -0.225 ----- RESID 10 (F): -5.861 -0.830 1.778 -0.384 3.483 -1.086 RESID 11 (A): -1.006 0.211 0.539 1.132 2.769 -0.678 RESID 12 (R): -3.917 -0.058 4.883 ----- 1.334 0.563 RESID 13 (P): ----- -0.732 -5.629 -1.046 -0.196 ----- RESID 14 (T): -0.598 -0.358 -0.984 -0.168 -0.908 -0.206 RESID 15 (Q): 1.742 0.114 -2.019 -2.204 3.191 -0.108 RESID 16 (L): 2.972 0.065 -6.660 -2.385 0.598 0.466 RESID 17 (T): 3.695 0.688 0.998 -5.492 1.548 0.304 RESID 18 (D): 5.878 0.367 -0.522 -0.476 -2.438 1.001 RESID 19 (E): 0.439 -0.268 -1.298 1.426 0.026 0.777 RESID 20 (F): -1.312 0.364 -1.697 -3.747 0.870 0.602 RESID 21 (E): -0.957 0.244 0.167 -1.553 -0.965 -0.990 RESID 22 (F): 0.305 0.100 3.430 -0.496 -0.638 0.444 RESID 23 (P): ----- -0.054 -5.552 -0.017 0.172 ----- RESID 24 (I): 3.287 -0.243 -4.838 0.942 -0.350 -0.156 RESID 25 (G): 1.976 ----- 0.864 -0.549 ----- 0.453 RESID 26 (T): -1.169 -0.645 3.407 3.613 -0.235 0.236 RESID 27 (Y): -0.755 0.979 -1.743 -2.125 1.248 -0.209 RESID 28 (L): -3.744 0.328 -3.014 -0.299 1.523 0.792 RESID 29 (N): 1.027 0.144 0.726 1.767 0.558 -0.088 RESID 30 (Y): 2.954 0.045 -0.366 -0.047 4.208 1.381 RESID 31 (E): -8.532 0.101 -0.838 -1.792 -0.457 -0.019 RESID 32 (C): -1.072 0.076 -2.128 -3.949 9.068 0.962 RESID 33 (R): 1.035 ----- 2.079 1.835 -0.130 -0.071 RESID 34 (P): ----- -0.042 ----- 0.510 -0.631 ----- RESID 35 (G): 1.664 ----- 3.780 -0.872 ----- -0.248 RESID 36 (Y): -1.624 0.156 -1.719 -0.416 1.443 0.749 RESID 37 (S): -3.235 0.548 0.088 -4.024 2.063 1.308 RESID 38 (G): 3.943 ----- 2.021 0.571 ----- 0.352 RESID 39 (R): 1.329 0.335 1.545 1.582 -0.985 -0.010 RESID 40 (P): ----- 0.356 -1.816 1.442 0.082 ----- RESID 41 (F): -2.940 0.434 1.964 -0.407 -1.056 0.038 RESID 42 (S): -3.127 1.004 0.819 -1.569 2.197 0.151 RESID 43 (I): -3.864 0.636 0.235 -0.719 1.854 1.008 RESID 44 (I): -4.540 0.318 -3.374 0.224 2.488 0.399 RESID 45 (C): -2.363 -0.316 -1.166 -4.726 14.678 -1.195 RESID 46 (L): 11.392 0.435 -5.069 -2.630 2.215 0.667 RESID 47 (K): -3.583 -0.246 -2.270 2.554 -0.884 0.174 RESID 48 (N): -10.544 0.126 ----- -0.580 -0.289 -0.678 RESID 49 (S): 5.118 0.049 ----- 0.312 -1.129 0.235 RESID 50 (V): -1.036 0.352 0.454 -3.410 0.673 -0.858 RESID 51 (W): 7.698 0.134 -5.714 -0.920 -1.852 0.633 RESID 52 (T): 0.977 0.499 0.529 -3.138 1.674 0.725 RESID 53 (G): 0.992 ----- 2.859 0.118 ----- 0.531 RESID 54 (A): -3.470 -0.270 -3.927 0.611 1.849 -0.049 RESID 55 (K): -1.293 -0.822 -3.590 2.624 -0.894 -0.246 RESID 56 (D): -1.646 -0.449 -2.449 0.650 -0.363 -0.170 RESID 57 (R): -2.652 -0.430 -4.699 -1.540 1.597 -1.482 RESID 58 (C): -1.425 0.828 2.499 -4.498 13.975 -0.682 RESID 59 (R): 2.267 0.212 -1.478 -0.578 -1.224 0.359 RESID 60 (R): 2.892 -0.499 -3.136 3.526 -0.347 0.716 RESID 61 (K): 2.059 -0.374 -2.164 2.289 1.195 0.308 RESID 62 (S): -1.732 0.256 0.300 -0.601 1.633 0.097 RESID 63 (C): -2.564 -0.425 1.694 2.608 12.093 0.182 RESID 64 (R): -3.400 -0.657 -0.958 0.979 -2.485 -0.306 RESID 65 (N): 4.121 -0.405 0.663 0.307 0.077 -0.192 RESID 67 (P): ----- 0.218 -4.696 -1.801 0.526 ----- RESID 68 (D): -0.123 0.278 -0.139 -1.424 -0.951 0.221 RESID 69 (P): ----- -0.203 -5.151 -0.561 -1.511 ----- RESID 70 (V): 5.295 -0.018 -6.527 -0.452 -0.475 -0.304 RESID 71 (N): 0.502 -0.537 0.521 1.128 -2.608 0.710 RESID 72 (G): -0.855 ----- 4.064 2.371 ----- -0.646 RESID 73 (M): -4.143 0.279 0.665 0.266 3.011 0.705 RESID 74 (V): -0.330 -0.149 2.435 -0.115 0.144 0.655 RESID 75 (H): -2.027 -0.133 2.105 -1.128 -4.179 0.611 RESID 76 (V): 4.343 -0.073 -1.950 1.373 -2.176 0.420 RESID 77 (I): -2.688 0.231 -4.485 -0.958 0.885 -0.336 RESID 78 (K): 5.541 0.084 -4.089 0.818 -0.237 1.106 RESID 79 (G): 2.102 ----- 2.013 -0.280 ----- -0.562 RESID 80 (I): -8.461 0.850 0.042 -0.948 2.789 -0.115 RESID 81 (Q): -3.757 0.020 -1.297 1.451 -2.569 -0.372 RESID 82 (F): -2.081 -0.115 -2.767 -1.037 0.723 0.479 RESID 83 (G): 3.731 ----- 0.492 -0.110 ----- 0.883 RESID 84 (S): 0.479 -0.103 3.854 1.094 -0.376 0.750 RESID 85 (Q): -3.068 0.107 -2.214 -0.072 0.410 -0.309 RESID 86 (I): 0.416 -0.200 1.326 1.262 -0.853 0.430 RESID 87 (K): -2.448 0.119 -0.993 -0.315 2.003 -1.012 RESID 88 (Y): -5.895 0.621 -0.886 0.116 5.321 -0.236 RESID 89 (S): -4.318 -0.267 2.830 0.240 1.576 1.025 RESID 90 (C): -2.567 0.917 0.586 -5.273 13.480 0.567 RESID 91 (T): 7.302 -0.437 1.971 2.296 -1.670 2.238 RESID 92 (K): -0.635 -0.108 -5.780 1.053 -0.749 -0.312 RESID 93 (G): 5.220 ----- 2.181 0.266 ----- 0.761 RESID 94 (Y): -1.209 -0.213 0.873 1.562 0.437 0.587 RESID 95 (R): 1.487 0.271 1.027 0.356 0.386 1.098 RESID 96 (L): 1.598 0.159 -4.392 2.349 -0.582 -0.056 RESID 97 (I): 5.512 0.305 -2.654 -0.692 -0.054 1.308 RESID 98 (G): 9.297 ----- 3.026 -1.016 ----- 0.621 RESID 99 (S): -0.660 -0.105 0.837 0.026 0.075 0.198 RESID 100 (S): -2.317 -0.162 1.417 -0.401 0.268 -0.218 RESID 101 (S): 0.347 -0.097 4.078 0.144 0.322 0.413 RESID 102 (A): -0.074 0.004 -1.993 0.728 1.488 -0.082 RESID 103 (T): 0.088 0.233 2.483 -0.106 0.087 -0.097 RESID 104 (C): -1.047 -0.544 1.025 -1.898 13.216 -0.200 RESID 105 (I): 2.765 -0.176 0.726 1.113 0.623 0.220 RESID 106 (I): -3.897 -0.017 -4.079 1.502 3.650 -0.421 RESID 107 (S): -4.229 0.060 -0.981 -3.046 0.093 -1.019 RESID 108 (G): 10.291 ----- 0.472 2.254 ----- 1.255 RESID 109 (D): 6.136 0.218 -2.318 -2.164 0.437 0.363 RESID 110 (T): 3.418 0.167 3.276 -1.963 -0.037 0.757 RESID 111 (V): -3.070 0.590 0.515 -1.894 1.178 -0.142 RESID 112 (I): -1.168 -0.177 0.431 0.518 1.405 0.217 RESID 113 (W): 0.960 -0.231 -6.507 0.240 -0.844 -1.029 RESID 114 (D): 4.062 -0.284 -2.289 0.997 -0.114 0.851 RESID 115 (Q): -3.337 0.599 -3.024 -3.441 3.044 -0.605 RESID 116 (E): -2.771 0.107 -3.103 -3.105 0.293 -0.249 RESID 117 (T): 8.998 -0.752 5.167 1.286 0.154 0.574 RESID 118 (P): ----- 0.115 -0.579 -0.701 0.879 ----- RESID 119 (I): -7.103 -0.120 0.443 -0.918 -1.392 -0.050 RESID 120 (C): -0.134 0.505 0.720 -4.586 12.969 0.036 RESID 121 (D): -0.516 0.875 -1.773 -3.227 2.945 0.199 DATA CS_STAT_INFO N RMS: 3.942 ppm Count: 110 Average Difference: -0.066 +/- 3.959 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 128 Average Difference: -0.042 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 2.801 ppm Count: 115 Average Difference: 0.679 +/- 2.729 ppm DATA CS_STAT_INFO CA RMS: 1.890 ppm Count: 118 Average Difference: 0.374 +/- 1.861 ppm DATA CS_STAT_INFO CB RMS: 4.022 ppm Count: 109 Average Difference: -1.318 +/- 3.817 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 110 Average Difference: -0.190 +/- 0.626 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 119.153 -1.186 RESID 2 (C): HA 4.527 4.527 4.732 -0.205 RESID 2 (C): C 174.023 174.023 175.660 -1.637 RESID 2 (C): CA 58.972 58.972 59.788 -0.816 RESID 2 (C): CB 45.059 45.059 27.262 17.797 RESID 2 (C): H 9.327 9.327 8.441 0.886 RESID 3 (N): N 119.722 119.722 118.447 1.275 RESID 3 (N): HA 5.249 5.249 4.542 0.707 RESID 3 (N): C 175.027 175.027 174.378 0.649 RESID 3 (N): CA 52.513 52.513 53.723 -1.210 RESID 3 (N): CB 39.643 39.643 37.317 2.326 RESID 3 (N): H 8.686 8.686 8.552 0.134 RESID 4 (A): N 122.403 122.403 118.431 3.972 RESID 4 (A): HA 4.429 4.429 4.604 -0.175 RESID 4 (A): C 173.517 173.517 176.194 -2.677 RESID 4 (A): CA 51.813 51.813 52.688 -0.875 RESID 4 (A): CB 16.987 16.987 18.564 -1.577 RESID 4 (A): H 8.401 8.401 7.971 0.430 RESID 5 (P): HA 3.908 3.908 4.436 -0.528 RESID 5 (P): C 172.806 172.806 176.813 -4.007 RESID 5 (P): CA 62.451 62.451 63.872 -1.421 RESID 5 (P): CB 31.552 31.552 32.083 -0.531 RESID 6 (E): N 121.296 121.296 114.192 7.104 RESID 6 (E): HA 4.191 4.191 4.403 -0.212 RESID 6 (E): C 172.835 172.835 174.346 -1.511 RESID 6 (E): CA 56.175 56.175 55.999 0.175 RESID 6 (E): CB 29.964 29.964 28.930 1.034 RESID 6 (E): H 8.443 8.443 8.130 0.313 RESID 7 (W): N 124.746 124.746 122.422 2.324 RESID 7 (W): HA 3.932 3.932 4.889 -0.957 RESID 7 (W): C 174.236 174.236 174.669 -0.433 RESID 7 (W): CA 59.912 59.912 56.686 3.226 RESID 7 (W): CB 29.033 29.033 30.198 -1.165 RESID 7 (W): H 8.674 8.674 8.372 0.302 RESID 8 (L): N 125.782 125.782 130.664 -4.882 RESID 8 (L): HA 4.556 4.556 4.272 0.284 RESID 8 (L): CA 49.965 49.965 49.888 0.077 RESID 8 (L): CB 42.893 42.893 43.095 -0.202 RESID 8 (L): H 7.922 7.922 7.837 0.085 RESID 9 (P): HA 3.598 3.598 3.499 0.099 RESID 9 (P): C 172.961 172.961 176.257 -3.296 RESID 9 (P): CA 63.540 63.540 64.644 -1.104 RESID 9 (P): CB 31.437 31.437 31.380 0.057 RESID 10 (F): N 106.863 106.863 115.431 -8.568 RESID 10 (F): HA 3.609 3.609 4.561 -0.952 RESID 10 (F): C 175.535 175.535 175.169 0.366 RESID 10 (F): CA 53.857 53.857 56.778 -2.921 RESID 10 (F): CB 40.775 40.775 38.174 2.601 RESID 10 (F): H 5.588 5.588 7.352 -1.764 RESID 11 (A): N 121.214 121.214 118.569 2.645 RESID 11 (A): HA 5.143 5.143 5.454 -0.311 RESID 11 (A): C 175.918 175.918 175.345 0.573 RESID 11 (A): CA 51.868 51.868 50.572 1.296 RESID 11 (A): CB 24.730 24.730 22.173 2.557 RESID 11 (A): H 6.349 6.349 7.184 -0.835 RESID 12 (R): N 117.160 117.160 119.635 -2.475 RESID 12 (R): HA 4.697 4.697 4.787 -0.090 RESID 12 (R): C 178.499 178.499 173.531 4.968 RESID 12 (R): CB 30.865 30.865 30.381 0.484 RESID 12 (R): H 9.219 9.219 8.498 0.721 RESID 13 (P): HA 3.669 3.669 4.342 -0.673 RESID 13 (P): C 171.555 171.555 176.434 -4.879 RESID 13 (P): CA 61.381 61.381 62.363 -0.982 RESID 13 (P): CB 31.548 31.548 32.741 -1.193 RESID 14 (T): N 112.823 112.823 114.271 -1.448 RESID 14 (T): HA 3.905 3.905 4.352 -0.447 RESID 14 (T): C 174.364 174.364 175.655 -1.291 RESID 14 (T): CA 63.180 63.180 62.336 0.844 RESID 14 (T): CB 68.154 68.154 68.761 -0.607 RESID 14 (T): H 8.062 8.062 8.214 -0.152 RESID 15 (Q): N 119.736 119.736 118.683 1.053 RESID 15 (Q): HA 4.501 4.501 4.523 -0.022 RESID 15 (Q): C 174.815 174.815 176.557 -1.742 RESID 15 (Q): CA 54.367 54.367 57.772 -3.405 RESID 15 (Q): CB 31.116 31.116 29.353 1.763 RESID 15 (Q): H 7.758 7.758 8.193 -0.435 RESID 16 (L): N 124.583 124.583 119.686 4.897 RESID 16 (L): HA 4.361 4.361 4.042 0.319 RESID 16 (L): C 172.167 172.167 178.057 -5.890 RESID 16 (L): CA 55.297 55.297 58.288 -2.990 RESID 16 (L): CB 42.034 42.034 41.760 0.274 RESID 16 (L): H 8.458 8.458 8.100 0.358 RESID 17 (T): N 116.730 116.730 112.345 4.385 RESID 17 (T): HA 4.633 4.633 3.743 0.890 RESID 17 (T): C 175.703 175.703 175.009 0.694 RESID 17 (T): CA 60.358 60.358 65.192 -4.834 RESID 17 (T): CB 70.110 70.110 68.671 1.439 RESID 17 (T): H 8.325 8.325 8.209 0.116 RESID 18 (D): N 122.839 122.839 117.434 5.405 RESID 18 (D): HA 4.742 4.742 4.827 -0.085 RESID 18 (D): C 173.642 173.642 176.420 -2.778 RESID 18 (D): CA 53.213 53.213 54.313 -1.101 RESID 18 (D): CB 39.922 39.922 40.888 -0.966 RESID 18 (D): H 8.487 8.487 7.717 0.770 RESID 19 (E): N 120.523 120.523 117.863 2.660 RESID 19 (E): HA 4.073 4.073 4.373 -0.300 RESID 19 (E): C 174.249 174.249 177.522 -3.273 RESID 19 (E): CA 56.150 56.150 56.691 -0.540 RESID 19 (E): CB 29.343 29.343 31.361 -2.018 RESID 19 (E): H 7.931 7.931 7.487 0.444 RESID 20 (F): N 118.500 118.500 113.837 4.663 RESID 20 (F): HA 4.746 4.746 4.163 0.583 RESID 20 (F): C 174.885 174.885 174.574 0.311 RESID 20 (F): CA 57.514 57.514 61.328 -3.814 RESID 20 (F): CB 40.483 40.483 38.088 2.395 RESID 20 (F): H 8.279 8.279 7.768 0.511 RESID 21 (E): N 117.080 117.080 119.462 -2.382 RESID 21 (E): HA 5.010 5.010 4.694 0.316 RESID 21 (E): C 174.900 174.900 175.133 -0.233 RESID 21 (E): CA 54.273 54.273 54.987 -0.714 RESID 21 (E): CB 31.373 31.373 31.063 0.310 RESID 21 (E): H 7.022 7.022 7.754 -0.732 RESID 22 (F): N 119.655 119.655 121.926 -2.271 RESID 22 (F): HA 4.969 4.969 5.006 -0.037 RESID 22 (F): C 176.708 176.708 174.400 2.308 RESID 22 (F): CA 54.776 54.776 54.748 0.028 RESID 22 (F): CB 41.746 41.746 41.025 0.721 RESID 22 (F): H 8.974 8.974 8.345 0.629 RESID 23 (P): HA 4.588 4.588 4.466 0.122 RESID 23 (P): C 171.163 171.163 176.241 -5.078 RESID 23 (P): CA 62.417 62.417 64.522 -2.105 RESID 23 (P): CB 32.655 32.655 32.160 0.495 RESID 24 (I): N 123.238 123.238 113.865 9.373 RESID 24 (I): HA 3.410 3.410 3.793 -0.383 RESID 24 (I): C 172.283 172.283 175.332 -3.049 RESID 24 (I): CA 64.046 64.046 61.449 2.597 RESID 24 (I): CB 37.449 37.449 38.148 -0.699 RESID 24 (I): H 8.199 8.199 7.468 0.731 RESID 25 (G): N 115.962 115.962 111.847 4.115 RESID 25 (G): C 174.927 174.927 173.347 1.580 RESID 25 (G): CA 44.423 44.423 45.855 -1.432 RESID 25 (G): H 9.061 9.061 8.441 0.620 RESID 26 (T): N 117.152 117.152 112.886 4.266 RESID 26 (T): HA 4.081 4.081 4.698 -0.617 RESID 26 (T): C 176.723 176.723 172.911 3.812 RESID 26 (T): CA 65.711 65.711 60.255 5.456 RESID 26 (T): CB 70.084 70.084 71.273 -1.189 RESID 26 (T): H 7.704 7.704 7.654 0.050 RESID 27 (Y): N 125.094 125.094 124.791 0.303 RESID 27 (Y): HA 5.792 5.792 4.848 0.944 RESID 27 (Y): C 173.835 173.835 175.545 -1.710 RESID 27 (Y): CA 55.863 55.863 57.697 -1.834 RESID 27 (Y): CB 40.876 40.876 39.855 1.021 RESID 27 (Y): H 8.542 8.542 8.728 -0.186 RESID 28 (L): N 120.714 120.714 123.708 -2.994 RESID 28 (L): HA 4.784 4.784 4.636 0.148 RESID 28 (L): C 172.808 172.808 176.301 -3.493 RESID 28 (L): CA 53.183 53.183 53.320 -0.137 RESID 28 (L): CB 45.938 45.938 44.269 1.669 RESID 28 (L): H 9.000 9.000 7.937 1.063 RESID 29 (N): N 121.617 121.617 120.871 0.746 RESID 29 (N): HA 4.900 4.900 4.712 0.188 RESID 29 (N): C 174.783 174.783 173.983 0.800 RESID 29 (N): CA 54.232 54.232 52.676 1.556 RESID 29 (N): CB 39.191 39.191 38.480 0.711 RESID 29 (N): H 8.544 8.544 8.850 -0.306 RESID 30 (Y): N 126.738 126.738 123.294 3.444 RESID 30 (Y): HA 4.686 4.686 4.610 0.076 RESID 30 (Y): C 174.911 174.911 174.920 -0.009 RESID 30 (Y): CA 56.901 56.901 56.790 0.111 RESID 30 (Y): CB 44.842 44.842 40.873 3.969 RESID 30 (Y): H 9.324 9.324 7.956 1.368 RESID 31 (E): N 114.116 114.116 122.248 -8.132 RESID 31 (E): HA 4.710 4.710 4.575 0.135 RESID 31 (E): C 173.694 173.694 174.693 -0.999 RESID 31 (E): CA 53.119 53.119 54.550 -1.431 RESID 31 (E): CB 32.626 32.626 32.441 0.185 RESID 31 (E): H 8.553 8.553 8.448 0.105 RESID 32 (C): N 121.086 121.086 124.530 -3.444 RESID 32 (C): HA 5.051 5.051 5.263 -0.212 RESID 32 (C): C 173.553 173.553 175.021 -1.468 RESID 32 (C): CA 54.480 54.480 59.203 -4.723 RESID 32 (C): CB 37.487 37.487 27.884 9.603 RESID 32 (C): H 9.784 9.784 9.028 0.756 RESID 33 (R): N 123.418 123.418 125.667 -2.249 RESID 33 (R): C 176.822 176.822 175.364 1.458 RESID 33 (R): CA 56.311 56.311 57.275 -0.964 RESID 33 (R): CB 29.343 29.343 29.613 -0.271 RESID 33 (R): H 7.898 7.898 8.888 -0.990 RESID 34 (P): HA 4.380 4.380 4.498 -0.118 RESID 34 (P): CA 64.055 64.055 62.853 1.202 RESID 34 (P): CB 31.335 31.335 31.410 -0.076 RESID 35 (G): N 111.039 111.039 105.935 5.104 RESID 35 (G): C 177.546 177.546 173.646 3.900 RESID 35 (G): CA 43.899 43.899 44.737 -0.838 RESID 35 (G): H 8.378 8.378 8.415 -0.037 RESID 36 (Y): N 116.682 116.682 117.536 -0.854 RESID 36 (Y): HA 5.021 5.021 4.163 0.858 RESID 36 (Y): C 174.005 174.005 175.649 -1.644 RESID 36 (Y): CA 56.495 56.495 59.095 -2.600 RESID 36 (Y): CB 40.981 40.981 38.021 2.960 RESID 36 (Y): H 8.175 8.175 7.775 0.400 RESID 37 (S): N 115.855 115.855 117.646 -1.791 RESID 37 (S): HA 4.819 4.819 4.351 0.468 RESID 37 (S): C 175.442 175.442 175.705 -0.263 RESID 37 (S): CA 56.534 56.534 61.224 -4.690 RESID 37 (S): CB 65.642 65.642 63.995 1.647 RESID 37 (S): H 9.711 9.711 8.352 1.359 RESID 38 (G): N 113.435 113.435 108.860 4.575 RESID 38 (G): C 175.876 175.876 173.391 2.485 RESID 38 (G): CA 45.268 45.268 44.640 0.628 RESID 38 (G): H 8.288 8.288 7.871 0.417 RESID 39 (R): N 124.199 124.199 122.239 1.960 RESID 39 (R): HA 4.739 4.739 4.330 0.409 RESID 39 (R): C 175.413 175.413 174.188 1.225 RESID 39 (R): CA 54.740 54.740 52.506 2.234 RESID 39 (R): CB 29.634 29.634 30.447 -0.813 RESID 39 (R): H 8.350 8.350 8.251 0.099 RESID 40 (P): HA 4.658 4.658 4.211 0.447 RESID 40 (P): C 173.702 173.702 175.589 -1.887 RESID 40 (P): CA 64.470 64.470 62.995 1.475 RESID 40 (P): CB 32.188 32.188 32.108 0.080 RESID 41 (F): N 118.388 118.388 120.270 -1.882 RESID 41 (F): HA 5.163 5.163 4.786 0.377 RESID 41 (F): C 176.886 176.886 175.491 1.395 RESID 41 (F): CA 55.566 55.566 56.550 -0.983 RESID 41 (F): CB 41.264 41.264 41.583 -0.319 RESID 41 (F): H 8.017 8.017 8.378 -0.361 RESID 42 (S): N 114.056 114.056 117.095 -3.039 RESID 42 (S): HA 5.771 5.771 4.931 0.840 RESID 42 (S): C 174.978 174.978 173.871 1.107 RESID 42 (S): CA 56.668 56.668 58.090 -1.422 RESID 42 (S): CB 66.152 66.152 64.132 2.020 RESID 42 (S): H 8.540 8.540 8.682 -0.142 RESID 43 (I): N 115.669 115.669 118.795 -3.126 RESID 43 (I): HA 5.065 5.065 4.399 0.666 RESID 43 (I): C 174.535 174.535 174.504 0.031 RESID 43 (I): CA 60.044 60.044 60.215 -0.171 RESID 43 (I): CB 40.355 40.355 39.593 0.762 RESID 43 (I): H 8.637 8.637 7.706 0.931 RESID 44 (I): N 120.215 120.215 124.106 -3.891 RESID 44 (I): HA 5.286 5.286 5.069 0.217 RESID 44 (I): C 174.033 174.033 176.518 -2.485 RESID 44 (I): CA 59.656 59.656 59.059 0.596 RESID 44 (I): CB 42.330 42.330 39.852 2.478 RESID 44 (I): H 8.687 8.687 8.063 0.624 RESID 45 (C): N 126.257 126.257 127.279 -1.022 RESID 45 (C): HA 3.752 3.752 3.905 -0.153 RESID 45 (C): C 174.946 174.946 175.530 -0.584 RESID 45 (C): CA 55.066 55.066 60.298 -5.232 RESID 45 (C): CB 38.611 38.611 23.691 14.920 RESID 45 (C): H 7.993 7.993 9.047 -1.054 RESID 46 (L): N 132.514 132.514 124.972 7.542 RESID 46 (L): HA 4.416 4.416 4.275 0.141 RESID 46 (L): C 172.195 172.195 176.760 -4.565 RESID 46 (L): CA 54.344 54.344 56.212 -1.868 RESID 46 (L): CB 44.204 44.204 42.536 1.668 RESID 46 (L): H 8.826 8.826 7.951 0.875 RESID 47 (K): N 115.254 115.254 119.280 -4.026 RESID 47 (K): HA 3.988 3.988 4.367 -0.379 RESID 47 (K): C 173.781 173.781 175.613 -1.832 RESID 47 (K): CA 57.983 57.983 54.795 3.188 RESID 47 (K): CB 31.208 31.208 32.480 -1.272 RESID 47 (K): H 7.949 7.949 7.995 -0.046 RESID 48 (N): N 115.283 115.283 123.567 -8.284 RESID 48 (N): HA 4.536 4.536 4.345 0.191 RESID 48 (N): CA 53.540 53.540 53.870 -0.329 RESID 48 (N): CB 36.372 36.372 37.854 -1.482 RESID 48 (N): H 8.432 8.432 9.221 -0.789 RESID 49 (S): N 110.595 110.595 108.338 2.257 RESID 49 (S): HA 3.969 3.969 3.798 0.171 RESID 49 (S): CA 59.790 59.790 59.785 0.005 RESID 49 (S): CB 60.870 60.870 62.298 -1.428 RESID 49 (S): H 8.457 8.457 8.270 0.187 RESID 50 (V): N 117.680 117.680 118.508 -0.828 RESID 50 (V): HA 4.333 4.333 3.721 0.612 RESID 50 (V): C 175.347 175.347 175.665 -0.318 RESID 50 (V): CA 59.884 59.884 66.448 -6.564 RESID 50 (V): CB 34.837 34.837 32.490 2.347 RESID 50 (V): H 6.840 6.840 7.720 -0.880 RESID 51 (W): N 123.510 123.510 113.178 10.332 RESID 51 (W): HA 5.322 5.322 4.523 0.799 RESID 51 (W): C 170.736 170.736 175.864 -5.128 RESID 51 (W): CA 55.937 55.937 56.645 -0.708 RESID 51 (W): CB 30.791 30.791 28.735 2.056 RESID 51 (W): H 8.310 8.310 7.230 1.080 RESID 52 (T): N 115.962 115.962 115.043 0.919 RESID 52 (T): HA 4.656 4.656 4.157 0.499 RESID 52 (T): C 175.780 175.780 174.989 0.791 RESID 52 (T): CA 61.376 61.376 64.282 -2.906 RESID 52 (T): CB 70.723 70.723 68.973 1.750 RESID 52 (T): H 9.026 9.026 8.176 0.850 RESID 53 (G): N 108.521 108.521 107.370 1.151 RESID 53 (G): C 174.881 174.881 173.042 1.839 RESID 53 (G): CA 45.344 45.344 45.026 0.318 RESID 53 (G): H 8.292 8.292 7.604 0.688 RESID 54 (A): N 121.857 121.857 124.629 -2.772 RESID 54 (A): HA 4.153 4.153 4.151 0.002 RESID 54 (A): C 172.786 172.786 177.231 -4.445 RESID 54 (A): CA 51.697 51.697 52.211 -0.514 RESID 54 (A): CB 19.714 19.714 18.814 0.900 RESID 54 (A): H 8.443 8.443 8.318 0.125 RESID 55 (K): N 118.318 118.318 119.682 -1.364 RESID 55 (K): HA 3.744 3.744 4.227 -0.483 RESID 55 (K): C 172.519 172.519 175.986 -3.467 RESID 55 (K): CA 57.944 57.944 56.915 1.029 RESID 55 (K): CB 32.632 32.632 32.711 -0.079 RESID 55 (K): H 7.612 7.612 7.615 -0.003 RESID 56 (D): N 119.214 119.214 120.021 -0.807 RESID 56 (D): HA 4.117 4.117 4.395 -0.278 RESID 56 (D): C 173.700 173.700 176.998 -3.298 RESID 56 (D): CA 55.384 55.384 55.761 -0.377 RESID 56 (D): CB 39.170 39.170 39.658 -0.488 RESID 56 (D): H 8.555 8.555 8.912 -0.357 RESID 57 (R): N 116.006 116.006 118.519 -2.513 RESID 57 (R): HA 3.880 3.880 4.248 -0.368 RESID 57 (R): C 171.638 171.638 175.575 -3.937 RESID 57 (R): CA 55.927 55.927 58.878 -2.951 RESID 57 (R): CB 32.157 32.157 31.101 1.056 RESID 57 (R): H 7.352 7.352 8.328 -0.976 RESID 58 (C): N 115.000 115.000 115.254 -0.254 RESID 58 (C): HA 5.574 5.574 4.678 0.896 RESID 58 (C): C 175.576 175.576 173.214 2.362 RESID 58 (C): CA 52.852 52.852 57.397 -4.545 RESID 58 (C): CB 43.576 43.576 29.040 14.536 RESID 58 (C): H 7.587 7.587 7.909 -0.322 RESID 59 (R): N 123.440 123.440 121.520 1.920 RESID 59 (R): HA 4.760 4.760 4.565 0.195 RESID 59 (R): C 173.566 173.566 174.830 -1.264 RESID 59 (R): CA 54.239 54.239 54.848 -0.609 RESID 59 (R): CB 32.802 32.802 33.333 -0.531 RESID 59 (R): H 8.984 8.984 8.558 0.426 RESID 60 (R): N 125.644 125.644 123.165 2.479 RESID 60 (R): HA 3.651 3.651 4.272 -0.621 RESID 60 (R): C 172.119 172.119 174.888 -2.769 RESID 60 (R): CA 58.298 58.298 55.380 2.918 RESID 60 (R): CB 31.268 31.268 31.825 -0.557 RESID 60 (R): H 9.163 9.163 8.498 0.665 RESID 61 (K): N 124.217 124.217 122.758 1.459 RESID 61 (K): HA 4.117 4.117 4.377 -0.260 RESID 61 (K): C 173.791 173.791 175.669 -1.878 RESID 61 (K): CA 57.198 57.198 54.249 2.949 RESID 61 (K): CB 35.214 35.214 34.811 0.403 RESID 61 (K): H 8.601 8.601 8.284 0.317 RESID 62 (S): N 114.120 114.120 117.476 -3.356 RESID 62 (S): HA 4.765 4.765 4.324 0.441 RESID 62 (S): C 175.019 175.019 174.231 0.788 RESID 62 (S): CA 58.227 58.227 58.094 0.133 RESID 62 (S): CB 65.387 65.387 64.001 1.386 RESID 62 (S): H 8.494 8.494 8.479 0.015 RESID 63 (C): N 122.858 122.858 123.926 -1.068 RESID 63 (C): HA 4.068 4.068 4.370 -0.302 RESID 63 (C): C 176.076 176.076 174.972 1.104 RESID 63 (C): CA 61.267 61.267 58.755 2.512 RESID 63 (C): CB 40.768 40.768 27.698 13.070 RESID 63 (C): H 8.359 8.359 8.635 -0.276 RESID 64 (R): N 118.145 118.145 121.400 -3.255 RESID 64 (R): HA 4.166 4.166 4.664 -0.498 RESID 64 (R): C 173.077 173.077 173.951 -0.874 RESID 64 (R): CA 55.980 55.980 54.919 1.061 RESID 64 (R): CB 30.459 30.459 32.550 -2.091 RESID 64 (R): H 8.496 8.496 8.446 0.050 RESID 65 (N): N 122.302 122.302 121.153 1.149 RESID 65 (N): HA 4.734 4.734 5.174 -0.440 RESID 65 (N): C 175.117 175.117 173.843 1.274 RESID 65 (N): CA 52.112 52.112 51.687 0.425 RESID 65 (N): CB 38.367 38.367 39.154 -0.787 RESID 65 (N): H 8.691 8.691 8.699 -0.008 RESID 67 (P): HA 4.483 4.483 4.324 0.159 RESID 67 (P): C 172.228 172.228 177.003 -4.775 RESID 67 (P): CA 61.666 61.666 63.426 -1.760 RESID 67 (P): CB 32.487 32.487 31.965 0.522 RESID 68 (D): N 118.184 118.184 118.985 -0.801 RESID 68 (D): HA 4.642 4.642 4.329 0.313 RESID 68 (D): C 173.951 173.951 173.993 -0.042 RESID 68 (D): CA 53.179 53.179 55.307 -2.128 RESID 68 (D): CB 40.499 40.499 39.816 0.684 RESID 68 (D): H 8.201 8.201 7.930 0.271 RESID 69 (P): HA 4.236 4.236 4.587 -0.351 RESID 69 (P): C 172.350 172.350 177.094 -4.744 RESID 69 (P): CA 61.911 61.911 62.571 -0.660 RESID 69 (P): CB 31.235 31.235 32.501 -1.266 RESID 70 (V): N 125.745 125.745 121.660 4.085 RESID 70 (V): HA 3.659 3.659 3.809 -0.150 RESID 70 (V): C 171.231 171.231 176.749 -5.518 RESID 70 (V): CA 64.664 64.664 64.832 -0.168 RESID 70 (V): CB 30.851 30.851 31.642 -0.791 RESID 70 (V): H 8.251 8.251 8.735 -0.484 RESID 71 (N): N 119.702 119.702 116.243 3.459 RESID 71 (N): HA 4.001 4.001 4.693 -0.692 RESID 71 (N): C 176.167 176.167 175.760 0.407 RESID 71 (N): CA 55.520 55.520 52.200 3.320 RESID 71 (N): CB 36.242 36.242 38.451 -2.209 RESID 71 (N): H 8.994 8.994 8.216 0.778 RESID 72 (G): N 104.254 104.254 108.184 -3.930 RESID 72 (G): C 177.732 177.732 174.468 3.264 RESID 72 (G): CA 47.098 47.098 45.535 1.562 RESID 72 (G): H 7.637 7.637 7.989 -0.352 RESID 73 (M): N 116.529 116.529 117.998 -1.469 RESID 73 (M): HA 4.887 4.887 4.426 0.461 RESID 73 (M): C 175.128 175.128 175.615 -0.487 RESID 73 (M): CA 54.890 54.890 55.219 -0.329 RESID 73 (M): CB 36.837 36.837 32.802 4.035 RESID 73 (M): H 8.819 8.819 8.082 0.737 RESID 74 (V): N 122.511 122.511 120.504 2.007 RESID 74 (V): HA 4.603 4.603 4.177 0.426 RESID 74 (V): C 176.573 176.573 175.993 0.580 RESID 74 (V): CA 59.009 59.009 62.162 -3.153 RESID 74 (V): CB 34.502 34.502 31.560 2.942 RESID 74 (V): H 8.796 8.796 7.313 1.483 RESID 75 (H): N 125.200 125.200 127.254 -2.054 RESID 75 (H): HA 4.714 4.714 4.793 -0.079 RESID 75 (H): C 175.500 175.500 173.611 1.889 RESID 75 (H): CA 53.685 53.685 54.959 -1.274 RESID 75 (H): CB 29.008 29.008 33.516 -4.508 RESID 75 (H): H 8.977 8.977 8.034 0.943 RESID 76 (V): N 127.456 127.456 122.080 5.376 RESID 76 (V): HA 4.172 4.172 4.298 -0.126 RESID 76 (V): C 173.257 173.257 174.938 -1.681 RESID 76 (V): CA 62.198 62.198 60.480 1.718 RESID 76 (V): CB 31.340 31.340 33.473 -2.133 RESID 76 (V): H 8.926 8.926 8.553 0.373 RESID 77 (I): N 126.756 126.756 128.539 -1.783 RESID 77 (I): HA 4.151 4.151 4.101 0.050 RESID 77 (I): C 172.744 172.744 177.229 -4.485 RESID 77 (I): CA 62.934 62.934 63.590 -0.656 RESID 77 (I): CB 39.172 39.172 38.584 0.588 RESID 77 (I): H 7.978 7.978 8.476 -0.498 RESID 78 (K): N 123.427 123.427 119.642 3.785 RESID 78 (K): HA 4.577 4.577 4.376 0.201 RESID 78 (K): C 172.800 172.800 177.132 -4.332 RESID 78 (K): CA 55.383 55.383 55.936 -0.553 RESID 78 (K): CB 32.852 32.852 32.510 0.342 RESID 78 (K): H 9.415 9.415 8.240 1.175 RESID 79 (G): N 108.777 108.777 107.246 1.531 RESID 79 (G): C 176.221 176.221 174.160 2.061 RESID 79 (G): CA 44.882 44.882 45.024 -0.142 RESID 79 (G): H 7.857 7.857 8.225 -0.368 RESID 80 (I): N 109.131 109.131 117.597 -8.466 RESID 80 (I): HA 4.958 4.958 4.026 0.932 RESID 80 (I): C 174.883 174.883 174.624 0.259 RESID 80 (I): CA 60.657 60.657 61.819 -1.162 RESID 80 (I): CB 38.711 38.711 36.624 2.087 RESID 80 (I): H 8.076 8.076 8.021 0.055 RESID 81 (Q): N 116.732 116.732 121.676 -4.944 RESID 81 (Q): HA 4.666 4.666 4.539 0.127 RESID 81 (Q): C 172.989 172.989 173.944 -0.955 RESID 81 (Q): CA 55.501 55.501 54.254 1.247 RESID 81 (Q): CB 30.674 30.674 32.287 -1.613 RESID 81 (Q): H 7.682 7.682 8.193 -0.511 RESID 82 (F): N 119.773 119.773 120.818 -1.045 RESID 82 (F): HA 3.880 3.880 3.992 -0.112 RESID 82 (F): C 173.680 173.680 176.469 -2.789 RESID 82 (F): CA 58.685 58.685 59.606 -0.921 RESID 82 (F): CB 40.119 40.119 39.128 0.991 RESID 82 (F): H 8.615 8.615 8.650 -0.035 RESID 83 (G): N 119.507 119.507 116.113 3.394 RESID 83 (G): C 174.662 174.662 174.165 0.497 RESID 83 (G): CA 44.491 44.491 44.485 0.006 RESID 83 (G): H 9.086 9.086 7.981 1.105 RESID 84 (S): N 118.128 118.128 118.505 -0.377 RESID 84 (S): HA 4.415 4.415 4.515 -0.100 RESID 84 (S): C 177.247 177.247 173.307 3.940 RESID 84 (S): CA 60.111 60.111 59.218 0.893 RESID 84 (S): CB 64.281 64.281 64.458 -0.177 RESID 84 (S): H 8.573 8.573 7.756 0.817 RESID 85 (Q): N 119.913 119.913 123.678 -3.765 RESID 85 (Q): HA 5.819 5.819 5.758 0.061 RESID 85 (Q): C 172.795 172.795 174.830 -2.035 RESID 85 (Q): CA 54.165 54.165 54.279 -0.113 RESID 85 (Q): CB 32.744 32.744 32.509 0.235 RESID 85 (Q): H 8.211 8.211 8.594 -0.383 RESID 86 (I): N 119.724 119.724 119.554 0.170 RESID 86 (I): HA 4.757 4.757 5.124 -0.367 RESID 86 (I): C 174.969 174.969 173.837 1.132 RESID 86 (I): CA 59.827 59.827 58.529 1.298 RESID 86 (I): CB 40.794 40.794 41.859 -1.065 RESID 86 (I): H 9.215 9.215 9.093 0.122 RESID 87 (K): N 117.135 117.135 120.390 -3.255 RESID 87 (K): HA 5.235 5.235 4.995 0.240 RESID 87 (K): C 174.599 174.599 175.241 -0.642 RESID 87 (K): CA 53.713 53.713 54.288 -0.575 RESID 87 (K): CB 36.827 36.827 34.588 2.239 RESID 87 (K): H 7.600 7.600 8.337 -0.737 RESID 88 (Y): N 119.004 119.004 122.529 -3.525 RESID 88 (Y): HA 5.422 5.422 4.809 0.613 RESID 88 (Y): C 174.407 174.407 174.736 -0.329 RESID 88 (Y): CA 56.935 56.935 57.191 -0.256 RESID 88 (Y): CB 43.959 43.959 41.251 2.708 RESID 88 (Y): H 8.601 8.601 9.287 -0.685 RESID 89 (S): N 113.228 113.228 117.734 -4.506 RESID 89 (S): HA 4.668 4.668 5.128 -0.460 RESID 89 (S): C 177.136 177.136 173.752 3.384 RESID 89 (S): CA 57.291 57.291 55.879 1.412 RESID 89 (S): CB 66.534 66.534 65.590 0.944 RESID 89 (S): H 9.007 9.007 8.647 0.360 RESID 90 (C): N 116.009 116.009 121.656 -5.647 RESID 90 (C): HA 5.421 5.421 4.752 0.669 RESID 90 (C): C 173.812 173.812 174.307 -0.495 RESID 90 (C): CA 53.084 53.084 57.565 -4.481 RESID 90 (C): CB 41.404 41.404 28.134 13.270 RESID 90 (C): H 8.806 8.806 8.346 0.460 RESID 91 (T): N 120.813 120.813 111.824 8.989 RESID 91 (T): HA 3.994 3.994 4.385 -0.391 RESID 91 (T): C 176.445 176.445 173.783 2.662 RESID 91 (T): CA 63.440 63.440 60.964 2.476 RESID 91 (T): CB 69.608 69.608 71.815 -2.207 RESID 91 (T): H 8.737 8.737 6.644 2.093 RESID 92 (K): N 124.963 124.963 122.456 2.507 RESID 92 (K): HA 4.104 4.104 4.183 -0.079 RESID 92 (K): C 172.310 172.310 177.727 -5.417 RESID 92 (K): CA 58.887 58.887 57.860 1.027 RESID 92 (K): CB 32.139 32.139 32.634 -0.495 RESID 92 (K): H 8.325 8.325 8.453 -0.128 RESID 93 (G): N 113.608 113.608 108.547 5.061 RESID 93 (G): C 175.127 175.127 173.037 2.090 RESID 93 (G): CA 44.711 44.711 44.665 0.046 RESID 93 (G): H 8.827 8.827 7.992 0.835 RESID 94 (Y): N 119.900 119.900 120.339 -0.439 RESID 94 (Y): HA 4.642 4.642 4.932 -0.290 RESID 94 (Y): C 174.548 174.548 173.685 0.863 RESID 94 (Y): CA 57.158 57.158 55.561 1.597 RESID 94 (Y): CB 40.194 40.194 40.021 0.173 RESID 94 (Y): H 8.281 8.281 7.804 0.477 RESID 95 (R): N 122.431 122.431 120.746 1.685 RESID 95 (R): HA 4.528 4.528 4.273 0.255 RESID 95 (R): C 175.179 175.179 174.103 1.076 RESID 95 (R): CA 54.553 54.553 54.563 -0.010 RESID 95 (R): CB 32.201 32.201 32.368 -0.167 RESID 95 (R): H 9.608 9.608 8.436 1.172 RESID 96 (L): N 125.652 125.652 124.400 1.252 RESID 96 (L): HA 4.662 4.662 4.541 0.121 RESID 96 (L): C 172.420 172.420 176.531 -4.111 RESID 96 (L): CA 56.503 56.503 54.047 2.457 RESID 96 (L): CB 42.806 42.806 43.484 -0.678 RESID 96 (L): H 8.231 8.231 8.323 -0.092 RESID 97 (I): N 131.597 131.597 125.966 5.631 RESID 97 (I): HA 4.240 4.240 3.943 0.297 RESID 97 (I): C 174.158 174.158 176.883 -2.725 RESID 97 (I): CA 61.169 61.169 62.108 -0.939 RESID 97 (I): CB 37.803 37.803 37.870 -0.067 RESID 97 (I): H 9.661 9.661 8.290 1.371 RESID 98 (G): N 116.731 116.731 107.310 9.421 RESID 98 (G): C 176.923 176.923 173.966 2.957 RESID 98 (G): CA 43.064 43.064 44.155 -1.091 RESID 98 (G): H 8.465 8.465 7.901 0.564 RESID 99 (S): N 116.632 116.632 116.118 0.514 RESID 99 (S): HA 4.509 4.509 4.670 -0.161 RESID 99 (S): C 175.013 175.013 174.173 0.840 RESID 99 (S): CA 58.328 58.328 57.647 0.681 RESID 99 (S): CB 63.996 63.996 63.730 0.266 RESID 99 (S): H 8.759 8.759 8.521 0.238 RESID 100 (S): N 116.696 116.696 120.629 -3.933 RESID 100 (S): HA 4.447 4.447 4.371 0.076 RESID 100 (S): C 175.403 175.403 174.678 0.725 RESID 100 (S): CA 59.209 59.209 60.417 -1.208 RESID 100 (S): CB 64.035 64.035 63.692 0.343 RESID 100 (S): H 8.617 8.617 8.778 -0.161 RESID 101 (S): N 115.247 115.247 115.895 -0.648 RESID 101 (S): HA 5.346 5.346 5.324 0.022 RESID 101 (S): C 176.888 176.888 172.991 3.897 RESID 101 (S): CA 57.021 57.021 56.878 0.143 RESID 101 (S): CB 66.391 66.391 64.879 1.512 RESID 101 (S): H 7.952 7.952 7.772 0.180 RESID 102 (A): N 121.438 121.438 129.643 -8.205 RESID 102 (A): HA 5.087 5.087 4.502 0.585 RESID 102 (A): C 173.807 173.807 176.600 -2.793 RESID 102 (A): CA 51.823 51.823 52.228 -0.405 RESID 102 (A): CB 24.071 24.071 20.098 3.974 RESID 102 (A): H 8.286 8.286 8.240 0.046 RESID 103 (T): N 118.007 118.007 117.886 0.121 RESID 103 (T): HA 5.560 5.560 5.216 0.344 RESID 103 (T): C 176.159 176.159 174.043 2.116 RESID 103 (T): CA 61.342 61.342 61.667 -0.325 RESID 103 (T): CB 71.171 71.171 71.212 -0.041 RESID 103 (T): H 9.636 9.636 8.249 1.387 RESID 104 (C): N 127.602 127.602 128.843 -1.241 RESID 104 (C): HA 4.366 4.366 4.830 -0.464 RESID 104 (C): C 174.892 174.892 174.422 0.470 RESID 104 (C): CA 55.479 55.479 57.783 -2.304 RESID 104 (C): CB 39.185 39.185 26.513 12.672 RESID 104 (C): H 8.338 8.338 8.978 -0.640 RESID 105 (I): N 126.775 126.775 125.374 1.401 RESID 105 (I): HA 4.909 4.909 5.055 -0.146 RESID 105 (I): C 174.390 174.390 173.404 0.986 RESID 105 (I): CA 60.221 60.221 58.761 1.460 RESID 105 (I): CB 42.522 42.522 41.453 1.069 RESID 105 (I): H 9.375 9.375 8.965 0.410 RESID 106 (I): N 118.256 118.256 120.811 -2.555 RESID 106 (I): HA 4.070 4.070 4.300 -0.230 RESID 106 (I): C 172.560 172.560 177.543 -4.983 RESID 106 (I): CA 61.889 61.889 59.051 2.837 RESID 106 (I): CB 39.685 39.685 36.117 3.568 RESID 106 (I): H 8.041 8.041 7.638 0.403 RESID 107 (S): N 120.167 120.167 124.133 -3.966 RESID 107 (S): HA 4.376 4.376 4.170 0.206 RESID 107 (S): C 174.594 174.594 175.452 -0.858 RESID 107 (S): CA 57.111 57.111 60.383 -3.272 RESID 107 (S): CB 63.835 63.835 63.767 0.068 RESID 107 (S): H 8.013 8.013 9.100 -1.087 RESID 108 (G): N 119.089 119.089 109.398 9.691 RESID 108 (G): C 174.665 174.665 173.106 1.559 RESID 108 (G): CA 47.488 47.488 45.367 2.121 RESID 108 (G): H 9.116 9.116 7.579 1.537 RESID 109 (D): N 127.143 127.143 121.481 5.662 RESID 109 (D): HA 4.761 4.761 4.761 0.000 RESID 109 (D): C 173.724 173.724 175.723 -1.999 RESID 109 (D): CA 53.723 53.723 53.984 -0.261 RESID 109 (D): CB 41.232 41.232 41.904 -0.672 RESID 109 (D): H 8.845 8.845 8.276 0.569 RESID 110 (T): N 115.044 115.044 112.990 2.054 RESID 110 (T): HA 4.663 4.663 4.575 0.088 RESID 110 (T): C 175.636 175.636 172.100 3.536 RESID 110 (T): CA 58.612 58.612 60.484 -1.872 RESID 110 (T): CB 71.146 71.146 71.228 -0.082 RESID 110 (T): H 8.134 8.134 7.324 0.810 RESID 111 (V): N 115.728 115.728 120.128 -4.400 RESID 111 (V): HA 5.315 5.315 4.927 0.388 RESID 111 (V): C 174.752 174.752 174.510 0.242 RESID 111 (V): CA 58.641 58.641 60.108 -1.467 RESID 111 (V): CB 33.824 33.824 33.244 0.580 RESID 111 (V): H 8.310 8.310 8.419 -0.109 RESID 112 (I): N 117.116 117.116 118.799 -1.683 RESID 112 (I): HA 4.506 4.506 4.696 -0.190 RESID 112 (I): C 174.637 174.637 174.526 0.111 RESID 112 (I): CA 59.495 59.495 58.997 0.498 RESID 112 (I): CB 43.191 43.191 41.785 1.407 RESID 112 (I): H 8.945 8.945 8.036 0.909 RESID 113 (W): N 121.755 121.755 121.555 0.200 RESID 113 (W): HA 5.107 5.107 5.001 0.106 RESID 113 (W): C 170.413 170.413 176.799 -6.386 RESID 113 (W): CA 56.377 56.377 56.960 -0.583 RESID 113 (W): CB 30.296 30.296 30.536 -0.240 RESID 113 (W): H 7.567 7.567 8.540 -0.973 RESID 114 (D): N 123.286 123.286 120.664 2.622 RESID 114 (D): HA 4.207 4.207 4.488 -0.281 RESID 114 (D): C 174.083 174.083 176.521 -2.438 RESID 114 (D): CA 55.401 55.401 56.888 -1.487 RESID 114 (D): CB 40.149 40.149 41.511 -1.361 RESID 114 (D): H 9.451 9.451 8.857 0.594 RESID 115 (Q): N 116.139 116.139 118.259 -2.120 RESID 115 (Q): HA 4.745 4.745 4.125 0.620 RESID 115 (Q): C 173.639 173.639 176.781 -3.142 RESID 115 (Q): CA 53.183 53.183 56.456 -3.273 RESID 115 (Q): CB 32.323 32.323 29.406 2.917 RESID 115 (Q): H 7.305 7.305 8.278 -0.973 RESID 116 (E): N 120.881 120.881 124.082 -3.201 RESID 116 (E): HA 4.330 4.330 4.181 0.149 RESID 116 (E): C 173.578 173.578 176.706 -3.128 RESID 116 (E): CA 55.157 55.157 58.650 -3.493 RESID 116 (E): CB 30.215 30.215 30.019 0.196 RESID 116 (E): H 8.615 8.615 8.804 -0.189 RESID 117 (T): N 119.889 119.889 110.071 9.818 RESID 117 (T): HA 3.609 3.609 4.391 -0.782 RESID 117 (T): C 176.699 176.699 171.668 5.031 RESID 117 (T): CA 61.757 61.757 60.755 1.002 RESID 117 (T): CB 69.799 69.799 69.549 0.250 RESID 117 (T): H 8.075 8.075 7.554 0.521 RESID 118 (P): HA 4.532 4.532 4.293 0.239 RESID 118 (P): C 175.300 175.300 176.006 -0.706 RESID 118 (P): CA 62.360 62.360 62.930 -0.570 RESID 118 (P): CB 32.888 32.888 32.143 0.745 RESID 119 (I): N 114.729 114.729 120.632 -5.903 RESID 119 (I): HA 4.287 4.287 4.355 -0.068 RESID 119 (I): C 174.748 174.748 173.885 0.863 RESID 119 (I): CA 59.242 59.242 60.536 -1.294 RESID 119 (I): CB 41.184 41.184 42.477 -1.293 RESID 119 (I): H 7.874 7.874 7.510 0.364 RESID 120 (C): N 123.444 123.444 123.148 0.296 RESID 120 (C): HA 5.550 5.550 4.910 0.640 RESID 120 (C): C 175.583 175.583 174.563 1.020 RESID 120 (C): CA 53.694 53.694 58.469 -4.775 RESID 120 (C): CB 41.450 41.450 27.628 13.822 RESID 120 (C): H 8.583 8.583 8.408 0.175 RESID 121 (D): N 124.459 124.459 124.604 -0.145 RESID 121 (D): HA 5.307 5.307 4.482 0.825 RESID 121 (D): C 174.495 174.495 176.306 -1.811 RESID 121 (D): CA 52.217 52.217 55.756 -3.539 RESID 121 (D): CB 44.403 44.403 41.988 2.415 RESID 121 (D): H 9.309 9.309 9.157 0.152 N HA C CA CB H RESID 3 (N): 1.275 0.707 0.649 -1.210 2.326 0.134 RESID 4 (A): 3.972 -0.175 -2.677 -0.875 -1.577 0.430 RESID 5 (P): ----- -0.528 -4.007 -1.421 -0.531 ----- RESID 6 (E): 7.104 -0.212 -1.511 0.175 1.034 0.313 RESID 7 (W): 2.324 -0.957 -0.433 3.226 -1.165 0.302 RESID 8 (L): -4.882 0.284 ----- 0.077 -0.202 0.085 RESID 9 (P): ----- 0.099 -3.296 -1.104 0.057 ----- RESID 10 (F): -8.568 -0.952 0.366 -2.921 2.601 -1.764 RESID 11 (A): 2.645 -0.311 0.573 1.296 2.557 -0.835 RESID 12 (R): -2.475 -0.090 4.968 ----- 0.484 0.721 RESID 13 (P): ----- -0.673 -4.879 -0.982 -1.193 ----- RESID 14 (T): -1.448 -0.447 -1.291 0.844 -0.607 -0.152 RESID 15 (Q): 1.053 -0.022 -1.742 -3.405 1.763 -0.435 RESID 16 (L): 4.897 0.319 -5.890 -2.990 0.274 0.358 RESID 17 (T): 4.385 0.890 0.694 -4.834 1.439 0.116 RESID 18 (D): 5.405 -0.085 -2.778 -1.101 -0.966 0.770 RESID 19 (E): 2.660 -0.300 -3.273 -0.540 -2.018 0.444 RESID 20 (F): 4.663 0.583 0.311 -3.814 2.395 0.511 RESID 21 (E): -2.382 0.316 -0.233 -0.714 0.310 -0.732 RESID 22 (F): -2.271 -0.037 2.308 0.028 0.721 0.629 RESID 23 (P): ----- 0.122 -5.078 -2.105 0.495 ----- RESID 24 (I): 9.373 -0.383 -3.049 2.597 -0.699 0.731 RESID 25 (G): 4.115 ----- 1.580 -1.432 ----- 0.620 RESID 26 (T): 4.266 -0.617 3.812 5.456 -1.189 0.050 RESID 27 (Y): 0.303 0.944 -1.710 -1.834 1.021 -0.186 RESID 28 (L): -2.994 0.148 -3.493 -0.137 1.669 1.063 RESID 29 (N): 0.746 0.188 0.800 1.556 0.711 -0.306 RESID 30 (Y): 3.444 0.076 -0.009 0.111 3.969 1.368 RESID 31 (E): -8.132 0.135 -0.999 -1.431 0.185 0.105 RESID 32 (C): -3.444 -0.212 -1.468 -4.723 9.603 0.756 RESID 33 (R): -2.249 ----- 1.458 -0.964 -0.271 -0.990 RESID 34 (P): ----- -0.118 ----- 1.202 -0.076 ----- RESID 35 (G): 5.104 ----- 3.900 -0.838 ----- -0.037 RESID 36 (Y): -0.854 0.858 -1.644 -2.600 2.960 0.400 RESID 37 (S): -1.791 0.468 -0.263 -4.690 1.647 1.359 RESID 38 (G): 4.575 ----- 2.485 0.628 ----- 0.417 RESID 39 (R): 1.960 0.409 1.225 2.234 -0.813 0.099 RESID 40 (P): ----- 0.447 -1.887 1.475 0.080 ----- RESID 41 (F): -1.882 0.377 1.395 -0.983 -0.319 -0.361 RESID 42 (S): -3.039 0.840 1.107 -1.422 2.020 -0.142 RESID 43 (I): -3.126 0.666 0.031 -0.171 0.762 0.931 RESID 44 (I): -3.891 0.217 -2.485 0.596 2.478 0.624 RESID 45 (C): -1.022 -0.153 -0.584 -5.232 14.920 -1.054 RESID 46 (L): 7.542 0.141 -4.565 -1.868 1.668 0.875 RESID 47 (K): -4.026 -0.379 -1.832 3.188 -1.272 -0.046 RESID 48 (N): -8.284 0.191 ----- -0.329 -1.482 -0.789 RESID 49 (S): 2.257 0.171 ----- 0.005 -1.428 0.187 RESID 50 (V): -0.828 0.612 -0.318 -6.564 2.347 -0.880 RESID 51 (W): 10.332 0.799 -5.128 -0.708 2.056 1.080 RESID 52 (T): 0.919 0.499 0.791 -2.906 1.750 0.850 RESID 53 (G): 1.151 ----- 1.839 0.318 ----- 0.688 RESID 54 (A): -2.772 0.002 -4.445 -0.514 0.900 0.125 RESID 55 (K): -1.364 -0.483 -3.467 1.029 -0.079 -0.003 RESID 56 (D): -0.807 -0.278 -3.298 -0.377 -0.488 -0.357 RESID 57 (R): -2.513 -0.368 -3.937 -2.951 1.056 -0.976 RESID 58 (C): -0.254 0.896 2.362 -4.545 14.536 -0.322 RESID 59 (R): 1.920 0.195 -1.264 -0.609 -0.531 0.426 RESID 60 (R): 2.479 -0.621 -2.769 2.918 -0.557 0.665 RESID 61 (K): 1.459 -0.260 -1.878 2.949 0.403 0.317 RESID 62 (S): -3.356 0.441 0.788 0.133 1.386 0.015 RESID 63 (C): -1.068 -0.302 1.104 2.512 13.070 -0.276 RESID 64 (R): -3.255 -0.498 -0.874 1.061 -2.091 0.050 RESID 65 (N): 1.149 -0.440 1.274 0.425 -0.787 -0.008 RESID 67 (P): ----- 0.159 -4.775 -1.760 0.522 ----- RESID 68 (D): -0.801 0.313 -0.042 -2.128 0.684 0.271 RESID 69 (P): ----- -0.351 -4.744 -0.660 -1.266 ----- RESID 70 (V): 4.085 -0.150 -5.518 -0.168 -0.791 -0.484 RESID 71 (N): 3.459 -0.692 0.407 3.320 -2.209 0.778 RESID 72 (G): -3.930 ----- 3.264 1.562 ----- -0.352 RESID 73 (M): -1.469 0.461 -0.487 -0.329 4.035 0.737 RESID 74 (V): 2.007 0.426 0.580 -3.153 2.942 1.483 RESID 75 (H): -2.054 -0.079 1.889 -1.274 -4.508 0.943 RESID 76 (V): 5.376 -0.126 -1.681 1.718 -2.133 0.373 RESID 77 (I): -1.783 0.050 -4.485 -0.656 0.588 -0.498 RESID 78 (K): 3.785 0.201 -4.332 -0.553 0.342 1.175 RESID 79 (G): 1.531 ----- 2.061 -0.142 ----- -0.368 RESID 80 (I): -8.466 0.932 0.259 -1.162 2.087 0.055 RESID 81 (Q): -4.944 0.127 -0.955 1.247 -1.613 -0.511 RESID 82 (F): -1.045 -0.112 -2.789 -0.921 0.991 -0.035 RESID 83 (G): 3.394 ----- 0.497 0.006 ----- 1.105 RESID 84 (S): -0.377 -0.100 3.940 0.893 -0.177 0.817 RESID 85 (Q): -3.765 0.061 -2.035 -0.113 0.235 -0.383 RESID 86 (I): 0.170 -0.367 1.132 1.298 -1.065 0.122 RESID 87 (K): -3.255 0.240 -0.642 -0.575 2.239 -0.737 RESID 88 (Y): -3.525 0.613 -0.329 -0.256 2.708 -0.685 RESID 89 (S): -4.506 -0.460 3.384 1.412 0.944 0.360 RESID 90 (C): -5.647 0.669 -0.495 -4.481 13.270 0.460 RESID 91 (T): 8.989 -0.391 2.662 2.476 -2.207 2.093 RESID 92 (K): 2.507 -0.079 -5.417 1.027 -0.495 -0.128 RESID 93 (G): 5.061 ----- 2.090 0.046 ----- 0.835 RESID 94 (Y): -0.439 -0.290 0.863 1.597 0.173 0.477 RESID 95 (R): 1.685 0.255 1.076 -0.010 -0.167 1.172 RESID 96 (L): 1.252 0.121 -4.111 2.457 -0.678 -0.092 RESID 97 (I): 5.631 0.297 -2.725 -0.939 -0.067 1.371 RESID 98 (G): 9.421 ----- 2.957 -1.091 ----- 0.564 RESID 99 (S): 0.514 -0.161 0.840 0.681 0.266 0.238 RESID 100 (S): -3.933 0.076 0.725 -1.208 0.343 -0.161 RESID 101 (S): -0.648 0.022 3.897 0.143 1.512 0.180 RESID 102 (A): -8.205 0.585 -2.793 -0.405 3.974 0.046 RESID 103 (T): 0.121 0.344 2.116 -0.325 -0.041 1.387 RESID 104 (C): -1.241 -0.464 0.470 -2.304 12.672 -0.640 RESID 105 (I): 1.401 -0.146 0.986 1.460 1.069 0.410 RESID 106 (I): -2.555 -0.230 -4.983 2.837 3.568 0.403 RESID 107 (S): -3.966 0.206 -0.858 -3.272 0.068 -1.087 RESID 108 (G): 9.691 ----- 1.559 2.121 ----- 1.537 RESID 109 (D): 5.662 0.000 -1.999 -0.261 -0.672 0.569 RESID 110 (T): 2.054 0.088 3.536 -1.872 -0.082 0.810 RESID 111 (V): -4.400 0.388 0.242 -1.467 0.580 -0.109 RESID 112 (I): -1.683 -0.190 0.111 0.498 1.407 0.909 RESID 113 (W): 0.200 0.106 -6.386 -0.583 -0.240 -0.973 RESID 114 (D): 2.622 -0.281 -2.438 -1.487 -1.361 0.594 RESID 115 (Q): -2.120 0.620 -3.142 -3.273 2.917 -0.973 RESID 116 (E): -3.201 0.149 -3.128 -3.493 0.196 -0.189 RESID 117 (T): 9.818 -0.782 5.031 1.002 0.250 0.521 RESID 118 (P): ----- 0.239 -0.706 -0.570 0.745 ----- RESID 119 (I): -5.903 -0.068 0.863 -1.294 -1.293 0.364 RESID 120 (C): 0.296 0.640 1.020 -4.775 13.822 0.175 RESID 121 (D): -0.145 0.825 -1.811 -3.539 2.415 0.152 DATA CS_STAT_INFO N RMS: 4.140 ppm Count: 110 Average Difference: -0.237 +/- 4.152 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 128 Average Difference: -0.082 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 2.680 ppm Count: 115 Average Difference: 0.692 +/- 2.601 ppm DATA CS_STAT_INFO CA RMS: 2.140 ppm Count: 118 Average Difference: 0.537 +/- 2.080 ppm DATA CS_STAT_INFO CB RMS: 4.064 ppm Count: 109 Average Difference: -1.391 +/- 3.836 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 110 Average Difference: -0.218 +/- 0.674 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.967 117.967 118.579 -0.612 RESID 2 (C): HA 4.527 4.527 4.791 -0.264 RESID 2 (C): C 174.023 174.023 175.708 -1.685 RESID 2 (C): CA 58.972 58.972 58.760 0.212 RESID 2 (C): CB 45.059 45.059 27.797 17.262 RESID 2 (C): H 9.327 9.327 8.268 1.059 RESID 3 (N): N 119.722 119.722 115.930 3.792 RESID 3 (N): HA 5.249 5.249 4.357 0.892 RESID 3 (N): C 175.027 175.027 174.481 0.546 RESID 3 (N): CA 52.513 52.513 53.204 -0.691 RESID 3 (N): CB 39.643 39.643 38.140 1.503 RESID 3 (N): H 8.686 8.686 8.440 0.246 RESID 4 (A): N 122.403 122.403 119.243 3.160 RESID 4 (A): HA 4.429 4.429 4.612 -0.183 RESID 4 (A): C 173.517 173.517 176.165 -2.648 RESID 4 (A): CA 51.813 51.813 52.766 -0.953 RESID 4 (A): CB 16.987 16.987 18.753 -1.766 RESID 4 (A): H 8.401 8.401 8.017 0.384 RESID 5 (P): HA 3.908 3.908 4.568 -0.660 RESID 5 (P): C 172.806 172.806 177.178 -4.372 RESID 5 (P): CA 62.451 62.451 64.288 -1.837 RESID 5 (P): CB 31.552 31.552 32.217 -0.665 RESID 6 (E): N 121.296 121.296 114.376 6.920 RESID 6 (E): HA 4.191 4.191 4.416 -0.225 RESID 6 (E): C 172.835 172.835 174.244 -1.409 RESID 6 (E): CA 56.175 56.175 55.921 0.254 RESID 6 (E): CB 29.964 29.964 29.658 0.306 RESID 6 (E): H 8.443 8.443 8.207 0.236 RESID 7 (W): N 124.746 124.746 122.508 2.238 RESID 7 (W): HA 3.932 3.932 4.911 -0.979 RESID 7 (W): C 174.236 174.236 174.523 -0.287 RESID 7 (W): CA 59.912 59.912 56.904 3.008 RESID 7 (W): CB 29.033 29.033 30.129 -1.096 RESID 7 (W): H 8.674 8.674 8.384 0.290 RESID 8 (L): N 125.782 125.782 130.200 -4.418 RESID 8 (L): HA 4.556 4.556 4.255 0.301 RESID 8 (L): CA 49.965 49.965 49.990 -0.025 RESID 8 (L): CB 42.893 42.893 43.652 -0.759 RESID 8 (L): H 7.922 7.922 7.711 0.211 RESID 9 (P): HA 3.598 3.598 3.866 -0.268 RESID 9 (P): C 172.961 172.961 176.481 -3.520 RESID 9 (P): CA 63.540 63.540 64.061 -0.521 RESID 9 (P): CB 31.437 31.437 31.731 -0.294 RESID 10 (F): N 106.863 106.863 112.643 -5.780 RESID 10 (F): HA 3.609 3.609 4.577 -0.968 RESID 10 (F): C 175.535 175.535 173.677 1.858 RESID 10 (F): CA 53.857 53.857 54.995 -1.138 RESID 10 (F): CB 40.775 40.775 37.621 3.154 RESID 10 (F): H 5.588 5.588 7.009 -1.421 RESID 11 (A): N 121.214 121.214 121.749 -0.535 RESID 11 (A): HA 5.143 5.143 5.212 -0.069 RESID 11 (A): C 175.918 175.918 175.730 0.188 RESID 11 (A): CA 51.868 51.868 51.150 0.718 RESID 11 (A): CB 24.730 24.730 22.029 2.700 RESID 11 (A): H 6.349 6.349 7.099 -0.750 RESID 12 (R): N 117.160 117.160 119.787 -2.627 RESID 12 (R): HA 4.697 4.697 4.652 0.045 RESID 12 (R): C 178.499 178.499 173.380 5.119 RESID 12 (R): CB 30.865 30.865 30.459 0.406 RESID 12 (R): H 9.219 9.219 7.865 1.354 RESID 13 (P): HA 3.669 3.669 4.829 -1.160 RESID 13 (P): C 171.555 171.555 177.045 -5.490 RESID 13 (P): CA 61.381 61.381 62.260 -0.879 RESID 13 (P): CB 31.548 31.548 33.114 -1.566 RESID 14 (T): N 112.823 112.823 113.133 -0.310 RESID 14 (T): HA 3.905 3.905 4.299 -0.394 RESID 14 (T): C 174.364 174.364 175.255 -0.891 RESID 14 (T): CA 63.180 63.180 62.844 0.336 RESID 14 (T): CB 68.154 68.154 69.287 -1.133 RESID 14 (T): H 8.062 8.062 8.365 -0.303 RESID 15 (Q): N 119.736 119.736 117.750 1.986 RESID 15 (Q): HA 4.501 4.501 4.396 0.105 RESID 15 (Q): C 174.815 174.815 176.467 -1.652 RESID 15 (Q): CA 54.367 54.367 56.219 -1.853 RESID 15 (Q): CB 31.116 31.116 27.546 3.570 RESID 15 (Q): H 7.758 7.758 8.172 -0.414 RESID 16 (L): N 124.583 124.583 121.409 3.174 RESID 16 (L): HA 4.361 4.361 4.089 0.272 RESID 16 (L): C 172.167 172.167 178.600 -6.433 RESID 16 (L): CA 55.297 55.297 57.002 -1.705 RESID 16 (L): CB 42.034 42.034 41.335 0.699 RESID 16 (L): H 8.458 8.458 7.753 0.705 RESID 17 (T): N 116.730 116.730 112.740 3.990 RESID 17 (T): HA 4.633 4.633 3.749 0.884 RESID 17 (T): C 175.703 175.703 174.837 0.866 RESID 17 (T): CA 60.358 60.358 65.126 -4.768 RESID 17 (T): CB 70.110 70.110 68.207 1.903 RESID 17 (T): H 8.325 8.325 7.855 0.470 RESID 18 (D): N 122.839 122.839 115.871 6.968 RESID 18 (D): HA 4.742 4.742 4.769 -0.027 RESID 18 (D): C 173.642 173.642 176.018 -2.376 RESID 18 (D): CA 53.213 53.213 54.288 -1.075 RESID 18 (D): CB 39.922 39.922 41.701 -1.779 RESID 18 (D): H 8.487 8.487 8.079 0.408 RESID 19 (E): N 120.523 120.523 119.703 0.820 RESID 19 (E): HA 4.073 4.073 4.320 -0.247 RESID 19 (E): C 174.249 174.249 178.218 -3.969 RESID 19 (E): CA 56.150 56.150 57.731 -1.581 RESID 19 (E): CB 29.343 29.343 30.581 -1.238 RESID 19 (E): H 7.931 7.931 7.330 0.601 RESID 20 (F): N 118.500 118.500 114.323 4.177 RESID 20 (F): HA 4.746 4.746 4.218 0.528 RESID 20 (F): C 174.885 174.885 174.535 0.350 RESID 20 (F): CA 57.514 57.514 61.620 -4.106 RESID 20 (F): CB 40.483 40.483 38.102 2.381 RESID 20 (F): H 8.279 8.279 8.031 0.248 RESID 21 (E): N 117.080 117.080 120.348 -3.268 RESID 21 (E): HA 5.010 5.010 4.739 0.271 RESID 21 (E): C 174.900 174.900 175.006 -0.106 RESID 21 (E): CA 54.273 54.273 55.719 -1.446 RESID 21 (E): CB 31.373 31.373 31.479 -0.106 RESID 21 (E): H 7.022 7.022 8.165 -1.143 RESID 22 (F): N 119.655 119.655 121.596 -1.941 RESID 22 (F): HA 4.969 4.969 4.895 0.074 RESID 22 (F): C 176.708 176.708 173.337 3.371 RESID 22 (F): CA 54.776 54.776 54.924 -0.148 RESID 22 (F): CB 41.746 41.746 42.649 -0.903 RESID 22 (F): H 8.974 8.974 8.543 0.431 RESID 23 (P): HA 4.588 4.588 4.740 -0.152 RESID 23 (P): C 171.163 171.163 176.394 -5.231 RESID 23 (P): CA 62.417 62.417 62.212 0.206 RESID 23 (P): CB 32.655 32.655 32.779 -0.124 RESID 24 (I): N 123.238 123.238 119.520 3.718 RESID 24 (I): HA 3.410 3.410 4.132 -0.722 RESID 24 (I): C 172.283 172.283 177.574 -5.291 RESID 24 (I): CA 64.046 64.046 62.206 1.840 RESID 24 (I): CB 37.449 37.449 37.990 -0.541 RESID 24 (I): H 8.199 8.199 8.544 -0.345 RESID 25 (G): N 115.962 115.962 115.414 0.548 RESID 25 (G): C 174.927 174.927 174.198 0.729 RESID 25 (G): CA 44.423 44.423 45.038 -0.615 RESID 25 (G): H 9.061 9.061 8.460 0.601 RESID 26 (T): N 117.152 117.152 117.348 -0.196 RESID 26 (T): HA 4.081 4.081 4.880 -0.799 RESID 26 (T): C 176.723 176.723 173.617 3.106 RESID 26 (T): CA 65.711 65.711 61.670 4.041 RESID 26 (T): CB 70.084 70.084 71.243 -1.159 RESID 26 (T): H 7.704 7.704 7.469 0.235 RESID 27 (Y): N 125.094 125.094 126.079 -0.985 RESID 27 (Y): HA 5.792 5.792 4.989 0.803 RESID 27 (Y): C 173.835 173.835 175.845 -2.010 RESID 27 (Y): CA 55.863 55.863 57.990 -2.127 RESID 27 (Y): CB 40.876 40.876 39.492 1.384 RESID 27 (Y): H 8.542 8.542 8.939 -0.397 RESID 28 (L): N 120.714 120.714 123.939 -3.225 RESID 28 (L): HA 4.784 4.784 4.461 0.323 RESID 28 (L): C 172.808 172.808 176.557 -3.749 RESID 28 (L): CA 53.183 53.183 53.195 -0.012 RESID 28 (L): CB 45.938 45.938 43.641 2.297 RESID 28 (L): H 9.000 9.000 8.875 0.125 RESID 29 (N): N 121.617 121.617 123.024 -1.407 RESID 29 (N): HA 4.900 4.900 4.637 0.263 RESID 29 (N): C 174.783 174.783 174.787 -0.004 RESID 29 (N): CA 54.232 54.232 52.812 1.420 RESID 29 (N): CB 39.191 39.191 36.956 2.235 RESID 29 (N): H 8.544 8.544 8.799 -0.255 RESID 30 (Y): N 126.738 126.738 121.790 4.948 RESID 30 (Y): HA 4.686 4.686 4.340 0.346 RESID 30 (Y): C 174.911 174.911 175.507 -0.596 RESID 30 (Y): CA 56.901 56.901 58.110 -1.209 RESID 30 (Y): CB 44.842 44.842 38.983 5.859 RESID 30 (Y): H 9.324 9.324 8.126 1.198 RESID 31 (E): N 114.116 114.116 122.297 -8.181 RESID 31 (E): HA 4.710 4.710 4.524 0.186 RESID 31 (E): C 173.694 173.694 174.834 -1.140 RESID 31 (E): CA 53.119 53.119 54.496 -1.377 RESID 31 (E): CB 32.626 32.626 33.294 -0.668 RESID 31 (E): H 8.553 8.553 8.218 0.335 RESID 32 (C): N 121.086 121.086 121.880 -0.794 RESID 32 (C): HA 5.051 5.051 5.342 -0.291 RESID 32 (C): C 173.553 173.553 175.819 -2.266 RESID 32 (C): CA 54.480 54.480 58.163 -3.683 RESID 32 (C): CB 37.487 37.487 28.344 9.143 RESID 32 (C): H 9.784 9.784 8.782 1.002 RESID 33 (R): N 123.418 123.418 123.169 0.249 RESID 33 (R): C 176.822 176.822 174.064 2.758 RESID 33 (R): CA 56.311 56.311 55.017 1.294 RESID 33 (R): CB 29.343 29.343 28.682 0.661 RESID 33 (R): H 7.898 7.898 8.190 -0.292 RESID 34 (P): HA 4.380 4.380 4.424 -0.044 RESID 34 (P): CA 64.055 64.055 63.551 0.504 RESID 34 (P): CB 31.335 31.335 31.823 -0.488 RESID 35 (G): N 111.039 111.039 109.794 1.245 RESID 35 (G): C 177.546 177.546 173.664 3.882 RESID 35 (G): CA 43.899 43.899 45.217 -1.318 RESID 35 (G): H 8.378 8.378 8.616 -0.238 RESID 36 (Y): N 116.682 116.682 117.947 -1.265 RESID 36 (Y): HA 5.021 5.021 4.751 0.270 RESID 36 (Y): C 174.005 174.005 175.956 -1.951 RESID 36 (Y): CA 56.495 56.495 56.488 0.007 RESID 36 (Y): CB 40.981 40.981 40.139 0.841 RESID 36 (Y): H 8.175 8.175 7.713 0.462 RESID 37 (S): N 115.855 115.855 118.404 -2.549 RESID 37 (S): HA 4.819 4.819 4.244 0.575 RESID 37 (S): C 175.442 175.442 175.701 -0.259 RESID 37 (S): CA 56.534 56.534 60.968 -4.434 RESID 37 (S): CB 65.642 65.642 63.678 1.964 RESID 37 (S): H 9.711 9.711 8.071 1.640 RESID 38 (G): N 113.435 113.435 109.666 3.769 RESID 38 (G): C 175.876 175.876 173.515 2.361 RESID 38 (G): CA 45.268 45.268 44.606 0.662 RESID 38 (G): H 8.288 8.288 8.046 0.242 RESID 39 (R): N 124.199 124.199 123.325 0.874 RESID 39 (R): HA 4.739 4.739 4.482 0.257 RESID 39 (R): C 175.413 175.413 174.630 0.783 RESID 39 (R): CA 54.740 54.740 53.384 1.356 RESID 39 (R): CB 29.634 29.634 31.211 -1.577 RESID 39 (R): H 8.350 8.350 8.448 -0.098 RESID 40 (P): HA 4.658 4.658 4.378 0.280 RESID 40 (P): C 173.702 173.702 175.707 -2.005 RESID 40 (P): CA 64.470 64.470 63.303 1.167 RESID 40 (P): CB 32.188 32.188 32.008 0.180 RESID 41 (F): N 118.388 118.388 121.168 -2.780 RESID 41 (F): HA 5.163 5.163 4.793 0.370 RESID 41 (F): C 176.886 176.886 175.285 1.601 RESID 41 (F): CA 55.566 55.566 56.752 -1.186 RESID 41 (F): CB 41.264 41.264 41.906 -0.642 RESID 41 (F): H 8.017 8.017 8.224 -0.207 RESID 42 (S): N 114.056 114.056 117.472 -3.416 RESID 42 (S): HA 5.771 5.771 4.936 0.835 RESID 42 (S): C 174.978 174.978 174.132 0.846 RESID 42 (S): CA 56.668 56.668 58.327 -1.659 RESID 42 (S): CB 66.152 66.152 64.152 2.000 RESID 42 (S): H 8.540 8.540 8.492 0.048 RESID 43 (I): N 115.669 115.669 120.006 -4.337 RESID 43 (I): HA 5.065 5.065 4.279 0.786 RESID 43 (I): C 174.535 174.535 174.544 -0.009 RESID 43 (I): CA 60.044 60.044 60.710 -0.666 RESID 43 (I): CB 40.355 40.355 38.538 1.817 RESID 43 (I): H 8.637 8.637 8.310 0.327 RESID 44 (I): N 120.215 120.215 125.698 -5.483 RESID 44 (I): HA 5.286 5.286 4.965 0.321 RESID 44 (I): C 174.033 174.033 176.381 -2.348 RESID 44 (I): CA 59.656 59.656 58.969 0.687 RESID 44 (I): CB 42.330 42.330 39.332 2.998 RESID 44 (I): H 8.687 8.687 8.086 0.601 RESID 45 (C): N 126.257 126.257 128.019 -1.762 RESID 45 (C): HA 3.752 3.752 4.108 -0.356 RESID 45 (C): C 174.946 174.946 175.229 -0.283 RESID 45 (C): CA 55.066 55.066 60.061 -4.995 RESID 45 (C): CB 38.611 38.611 23.971 14.640 RESID 45 (C): H 7.993 7.993 8.688 -0.695 RESID 46 (L): N 132.514 132.514 125.412 7.102 RESID 46 (L): HA 4.416 4.416 4.218 0.198 RESID 46 (L): C 172.195 172.195 178.155 -5.960 RESID 46 (L): CA 54.344 54.344 56.715 -2.371 RESID 46 (L): CB 44.204 44.204 42.074 2.130 RESID 46 (L): H 8.826 8.826 8.184 0.642 RESID 47 (K): N 115.254 115.254 121.062 -5.808 RESID 47 (K): HA 3.988 3.988 4.047 -0.059 RESID 47 (K): C 173.781 173.781 176.946 -3.165 RESID 47 (K): CA 57.983 57.983 58.341 -0.358 RESID 47 (K): CB 31.208 31.208 32.566 -1.358 RESID 47 (K): H 7.949 7.949 8.023 -0.074 RESID 48 (N): N 115.283 115.283 117.233 -1.950 RESID 48 (N): HA 4.536 4.536 4.796 -0.260 RESID 48 (N): CA 53.540 53.540 53.057 0.483 RESID 48 (N): CB 36.372 36.372 37.631 -1.259 RESID 48 (N): H 8.432 8.432 8.458 -0.026 RESID 49 (S): N 110.595 110.595 110.800 -0.205 RESID 49 (S): HA 3.969 3.969 3.853 0.116 RESID 49 (S): CA 59.790 59.790 59.596 0.194 RESID 49 (S): CB 60.870 60.870 62.809 -1.939 RESID 49 (S): H 8.457 8.457 8.344 0.113 RESID 50 (V): N 117.680 117.680 118.042 -0.362 RESID 50 (V): HA 4.333 4.333 3.960 0.373 RESID 50 (V): C 175.347 175.347 176.255 -0.908 RESID 50 (V): CA 59.884 59.884 62.823 -2.939 RESID 50 (V): CB 34.837 34.837 32.501 2.336 RESID 50 (V): H 6.840 6.840 7.734 -0.894 RESID 51 (W): N 123.510 123.510 114.941 8.569 RESID 51 (W): HA 5.322 5.322 4.874 0.448 RESID 51 (W): C 170.736 170.736 176.344 -5.608 RESID 51 (W): CA 55.937 55.937 56.425 -0.488 RESID 51 (W): CB 30.791 30.791 32.151 -1.360 RESID 51 (W): H 8.310 8.310 7.798 0.512 RESID 52 (T): N 115.962 115.962 115.676 0.286 RESID 52 (T): HA 4.656 4.656 4.191 0.465 RESID 52 (T): C 175.780 175.780 175.794 -0.014 RESID 52 (T): CA 61.376 61.376 65.138 -3.762 RESID 52 (T): CB 70.723 70.723 69.253 1.470 RESID 52 (T): H 9.026 9.026 8.569 0.457 RESID 53 (G): N 108.521 108.521 107.043 1.478 RESID 53 (G): C 174.881 174.881 173.378 1.503 RESID 53 (G): CA 45.344 45.344 44.730 0.614 RESID 53 (G): H 8.292 8.292 7.911 0.381 RESID 54 (A): N 121.857 121.857 122.819 -0.962 RESID 54 (A): HA 4.153 4.153 4.064 0.089 RESID 54 (A): C 172.786 172.786 176.575 -3.789 RESID 54 (A): CA 51.697 51.697 53.176 -1.479 RESID 54 (A): CB 19.714 19.714 17.197 2.517 RESID 54 (A): H 8.443 8.443 8.369 0.074 RESID 55 (K): N 118.318 118.318 116.853 1.465 RESID 55 (K): HA 3.744 3.744 4.785 -1.041 RESID 55 (K): C 172.519 172.519 175.821 -3.302 RESID 55 (K): CA 57.944 57.944 55.145 2.800 RESID 55 (K): CB 32.632 32.632 34.723 -2.091 RESID 55 (K): H 7.612 7.612 7.639 -0.027 RESID 56 (D): N 119.214 119.214 115.677 3.537 RESID 56 (D): HA 4.117 4.117 3.968 0.149 RESID 56 (D): C 173.700 173.700 176.733 -3.033 RESID 56 (D): CA 55.384 55.384 55.897 -0.513 RESID 56 (D): CB 39.170 39.170 39.756 -0.586 RESID 56 (D): H 8.555 8.555 9.000 -0.445 RESID 57 (R): N 116.006 116.006 117.032 -1.026 RESID 57 (R): HA 3.880 3.880 4.146 -0.266 RESID 57 (R): C 171.638 171.638 176.581 -4.943 RESID 57 (R): CA 55.927 55.927 57.873 -1.946 RESID 57 (R): CB 32.157 32.157 30.436 1.720 RESID 57 (R): H 7.352 7.352 8.412 -1.060 RESID 58 (C): N 115.000 115.000 116.453 -1.453 RESID 58 (C): HA 5.574 5.574 4.732 0.842 RESID 58 (C): C 175.576 175.576 174.457 1.119 RESID 58 (C): CA 52.852 52.852 58.605 -5.753 RESID 58 (C): CB 43.576 43.576 27.856 15.720 RESID 58 (C): H 7.587 7.587 7.953 -0.366 RESID 59 (R): N 123.440 123.440 121.860 1.580 RESID 59 (R): HA 4.760 4.760 4.637 0.123 RESID 59 (R): C 173.566 173.566 174.893 -1.327 RESID 59 (R): CA 54.239 54.239 54.792 -0.553 RESID 59 (R): CB 32.802 32.802 33.538 -0.736 RESID 59 (R): H 8.984 8.984 8.682 0.302 RESID 60 (R): N 125.644 125.644 123.003 2.641 RESID 60 (R): HA 3.651 3.651 4.101 -0.450 RESID 60 (R): C 172.119 172.119 174.944 -2.825 RESID 60 (R): CA 58.298 58.298 54.786 3.512 RESID 60 (R): CB 31.268 31.268 31.886 -0.618 RESID 60 (R): H 9.163 9.163 8.387 0.776 RESID 61 (K): N 124.217 124.217 119.656 4.561 RESID 61 (K): HA 4.117 4.117 4.357 -0.240 RESID 61 (K): C 173.791 173.791 175.700 -1.909 RESID 61 (K): CA 57.198 57.198 54.614 2.584 RESID 61 (K): CB 35.214 35.214 34.403 0.811 RESID 61 (K): H 8.601 8.601 8.129 0.472 RESID 62 (S): N 114.120 114.120 116.381 -2.261 RESID 62 (S): HA 4.765 4.765 4.349 0.416 RESID 62 (S): C 175.019 175.019 174.191 0.828 RESID 62 (S): CA 58.227 58.227 58.376 -0.149 RESID 62 (S): CB 65.387 65.387 63.960 1.427 RESID 62 (S): H 8.494 8.494 8.472 0.022 RESID 63 (C): N 122.858 122.858 123.334 -0.476 RESID 63 (C): HA 4.068 4.068 4.484 -0.416 RESID 63 (C): C 176.076 176.076 174.088 1.988 RESID 63 (C): CA 61.267 61.267 58.697 2.570 RESID 63 (C): CB 40.768 40.768 28.752 12.016 RESID 63 (C): H 8.359 8.359 8.388 -0.029 RESID 64 (R): N 118.145 118.145 122.041 -3.896 RESID 64 (R): HA 4.166 4.166 4.726 -0.560 RESID 64 (R): C 173.077 173.077 174.070 -0.993 RESID 64 (R): CA 55.980 55.980 54.393 1.587 RESID 64 (R): CB 30.459 30.459 32.922 -2.463 RESID 64 (R): H 8.496 8.496 8.541 -0.045 RESID 65 (N): N 122.302 122.302 120.173 2.129 RESID 65 (N): HA 4.734 4.734 5.046 -0.312 RESID 65 (N): C 175.117 175.117 174.080 1.037 RESID 65 (N): CA 52.112 52.112 51.667 0.445 RESID 65 (N): CB 38.367 38.367 39.754 -1.387 RESID 65 (N): H 8.691 8.691 8.873 -0.182 RESID 67 (P): HA 4.483 4.483 4.259 0.224 RESID 67 (P): C 172.228 172.228 176.482 -4.254 RESID 67 (P): CA 61.666 61.666 64.215 -2.549 RESID 67 (P): CB 32.487 32.487 32.136 0.351 RESID 68 (D): N 118.184 118.184 117.101 1.083 RESID 68 (D): HA 4.642 4.642 4.471 0.171 RESID 68 (D): C 173.951 173.951 174.513 -0.562 RESID 68 (D): CA 53.179 53.179 54.024 -0.845 RESID 68 (D): CB 40.499 40.499 39.989 0.510 RESID 68 (D): H 8.201 8.201 8.435 -0.234 RESID 69 (P): HA 4.236 4.236 4.512 -0.276 RESID 69 (P): C 172.350 172.350 177.444 -5.094 RESID 69 (P): CA 61.911 61.911 62.260 -0.349 RESID 69 (P): CB 31.235 31.235 33.076 -1.841 RESID 70 (V): N 125.745 125.745 120.508 5.237 RESID 70 (V): HA 3.659 3.659 3.669 -0.010 RESID 70 (V): C 171.231 171.231 177.798 -6.567 RESID 70 (V): CA 64.664 64.664 65.017 -0.353 RESID 70 (V): CB 30.851 30.851 31.695 -0.844 RESID 70 (V): H 8.251 8.251 8.606 -0.355 RESID 71 (N): N 119.702 119.702 119.467 0.235 RESID 71 (N): HA 4.001 4.001 4.528 -0.527 RESID 71 (N): C 176.167 176.167 176.132 0.035 RESID 71 (N): CA 55.520 55.520 54.369 1.151 RESID 71 (N): CB 36.242 36.242 39.023 -2.781 RESID 71 (N): H 8.994 8.994 8.344 0.650 RESID 72 (G): N 104.254 104.254 106.732 -2.478 RESID 72 (G): C 177.732 177.732 173.742 3.990 RESID 72 (G): CA 47.098 47.098 44.710 2.388 RESID 72 (G): H 7.637 7.637 8.343 -0.706 RESID 73 (M): N 116.529 116.529 121.135 -4.606 RESID 73 (M): HA 4.887 4.887 4.675 0.212 RESID 73 (M): C 175.128 175.128 174.160 0.968 RESID 73 (M): CA 54.890 54.890 54.965 -0.075 RESID 73 (M): CB 36.837 36.837 32.510 4.327 RESID 73 (M): H 8.819 8.819 7.863 0.956 RESID 74 (V): N 122.511 122.511 123.452 -0.941 RESID 74 (V): HA 4.603 4.603 5.033 -0.430 RESID 74 (V): C 176.573 176.573 175.293 1.280 RESID 74 (V): CA 59.009 59.009 59.980 -0.971 RESID 74 (V): CB 34.502 34.502 34.147 0.355 RESID 74 (V): H 8.796 8.796 7.883 0.913 RESID 75 (H): N 125.200 125.200 127.016 -1.816 RESID 75 (H): HA 4.714 4.714 4.822 -0.108 RESID 75 (H): C 175.500 175.500 173.375 2.125 RESID 75 (H): CA 53.685 53.685 54.957 -1.272 RESID 75 (H): CB 29.008 29.008 32.997 -3.989 RESID 75 (H): H 8.977 8.977 7.967 1.010 RESID 76 (V): N 127.456 127.456 124.318 3.138 RESID 76 (V): HA 4.172 4.172 4.278 -0.106 RESID 76 (V): C 173.257 173.257 175.298 -2.041 RESID 76 (V): CA 62.198 62.198 60.562 1.636 RESID 76 (V): CB 31.340 31.340 32.908 -1.568 RESID 76 (V): H 8.926 8.926 8.544 0.382 RESID 77 (I): N 126.756 126.756 129.108 -2.352 RESID 77 (I): HA 4.151 4.151 3.904 0.247 RESID 77 (I): C 172.744 172.744 177.261 -4.517 RESID 77 (I): CA 62.934 62.934 64.011 -1.077 RESID 77 (I): CB 39.172 39.172 38.337 0.834 RESID 77 (I): H 7.978 7.978 8.505 -0.527 RESID 78 (K): N 123.427 123.427 118.715 4.712 RESID 78 (K): HA 4.577 4.577 4.439 0.138 RESID 78 (K): C 172.800 172.800 176.775 -3.975 RESID 78 (K): CA 55.383 55.383 55.303 0.080 RESID 78 (K): CB 32.852 32.852 32.590 0.262 RESID 78 (K): H 9.415 9.415 8.157 1.258 RESID 79 (G): N 108.777 108.777 107.459 1.318 RESID 79 (G): C 176.221 176.221 174.181 2.040 RESID 79 (G): CA 44.882 44.882 45.342 -0.460 RESID 79 (G): H 7.857 7.857 8.408 -0.551 RESID 80 (I): N 109.131 109.131 116.087 -6.956 RESID 80 (I): HA 4.958 4.958 4.047 0.911 RESID 80 (I): C 174.883 174.883 174.189 0.694 RESID 80 (I): CA 60.657 60.657 61.559 -0.902 RESID 80 (I): CB 38.711 38.711 36.705 2.006 RESID 80 (I): H 8.076 8.076 8.194 -0.118 RESID 81 (Q): N 116.732 116.732 120.531 -3.799 RESID 81 (Q): HA 4.666 4.666 4.578 0.088 RESID 81 (Q): C 172.989 172.989 173.918 -0.929 RESID 81 (Q): CA 55.501 55.501 54.285 1.216 RESID 81 (Q): CB 30.674 30.674 32.917 -2.243 RESID 81 (Q): H 7.682 7.682 7.833 -0.151 RESID 82 (F): N 119.773 119.773 122.715 -2.942 RESID 82 (F): HA 3.880 3.880 4.065 -0.185 RESID 82 (F): C 173.680 173.680 176.265 -2.585 RESID 82 (F): CA 58.685 58.685 59.582 -0.897 RESID 82 (F): CB 40.119 40.119 39.017 1.102 RESID 82 (F): H 8.615 8.615 8.567 0.048 RESID 83 (G): N 119.507 119.507 116.069 3.438 RESID 83 (G): C 174.662 174.662 174.171 0.491 RESID 83 (G): CA 44.491 44.491 44.520 -0.029 RESID 83 (G): H 9.086 9.086 7.949 1.137 RESID 84 (S): N 118.128 118.128 117.716 0.412 RESID 84 (S): HA 4.415 4.415 4.520 -0.105 RESID 84 (S): C 177.247 177.247 173.505 3.742 RESID 84 (S): CA 60.111 60.111 59.489 0.622 RESID 84 (S): CB 64.281 64.281 64.584 -0.303 RESID 84 (S): H 8.573 8.573 7.790 0.782 RESID 85 (Q): N 119.913 119.913 122.621 -2.708 RESID 85 (Q): HA 5.819 5.819 5.943 -0.124 RESID 85 (Q): C 172.795 172.795 174.912 -2.117 RESID 85 (Q): CA 54.165 54.165 53.998 0.167 RESID 85 (Q): CB 32.744 32.744 32.805 -0.061 RESID 85 (Q): H 8.211 8.211 8.504 -0.293 RESID 86 (I): N 119.724 119.724 118.615 1.109 RESID 86 (I): HA 4.757 4.757 5.134 -0.377 RESID 86 (I): C 174.969 174.969 174.009 0.960 RESID 86 (I): CA 59.827 59.827 58.599 1.228 RESID 86 (I): CB 40.794 40.794 41.684 -0.890 RESID 86 (I): H 9.215 9.215 8.813 0.402 RESID 87 (K): N 117.135 117.135 120.370 -3.235 RESID 87 (K): HA 5.235 5.235 5.051 0.184 RESID 87 (K): C 174.599 174.599 175.094 -0.495 RESID 87 (K): CA 53.713 53.713 54.249 -0.536 RESID 87 (K): CB 36.827 36.827 35.217 1.610 RESID 87 (K): H 7.600 7.600 8.693 -1.093 RESID 88 (Y): N 119.004 119.004 123.901 -4.897 RESID 88 (Y): HA 5.422 5.422 5.265 0.157 RESID 88 (Y): C 174.407 174.407 175.543 -1.136 RESID 88 (Y): CA 56.935 56.935 57.181 -0.246 RESID 88 (Y): CB 43.959 43.959 41.015 2.944 RESID 88 (Y): H 8.601 8.601 9.260 -0.659 RESID 89 (S): N 113.228 113.228 116.960 -3.732 RESID 89 (S): HA 4.668 4.668 5.233 -0.565 RESID 89 (S): C 177.136 177.136 173.247 3.889 RESID 89 (S): CA 57.291 57.291 56.353 0.938 RESID 89 (S): CB 66.534 66.534 66.033 0.501 RESID 89 (S): H 9.007 9.007 8.799 0.208 RESID 90 (C): N 116.009 116.009 116.939 -0.930 RESID 90 (C): HA 5.421 5.421 4.443 0.978 RESID 90 (C): C 173.812 173.812 173.522 0.290 RESID 90 (C): CA 53.084 53.084 58.289 -5.205 RESID 90 (C): CB 41.404 41.404 28.057 13.347 RESID 90 (C): H 8.806 8.806 8.372 0.434 RESID 91 (T): N 120.813 120.813 112.193 8.620 RESID 91 (T): HA 3.994 3.994 4.434 -0.440 RESID 91 (T): C 176.445 176.445 174.460 1.985 RESID 91 (T): CA 63.440 63.440 61.286 2.154 RESID 91 (T): CB 69.608 69.608 70.904 -1.296 RESID 91 (T): H 8.737 8.737 6.618 2.119 RESID 92 (K): N 124.963 124.963 120.510 4.453 RESID 92 (K): HA 4.104 4.104 4.297 -0.193 RESID 92 (K): C 172.310 172.310 177.642 -5.332 RESID 92 (K): CA 58.887 58.887 58.109 0.778 RESID 92 (K): CB 32.139 32.139 32.515 -0.376 RESID 92 (K): H 8.325 8.325 8.515 -0.190 RESID 93 (G): N 113.608 113.608 109.034 4.574 RESID 93 (G): C 175.127 175.127 172.816 2.311 RESID 93 (G): CA 44.711 44.711 44.385 0.326 RESID 93 (G): H 8.827 8.827 8.333 0.494 RESID 94 (Y): N 119.900 119.900 118.859 1.041 RESID 94 (Y): HA 4.642 4.642 4.887 -0.245 RESID 94 (Y): C 174.548 174.548 173.336 1.212 RESID 94 (Y): CA 57.158 57.158 55.895 1.263 RESID 94 (Y): CB 40.194 40.194 40.175 0.019 RESID 94 (Y): H 8.281 8.281 7.539 0.742 RESID 95 (R): N 122.431 122.431 119.772 2.659 RESID 95 (R): HA 4.528 4.528 4.160 0.368 RESID 95 (R): C 175.179 175.179 173.820 1.359 RESID 95 (R): CA 54.553 54.553 54.338 0.215 RESID 95 (R): CB 32.201 32.201 33.133 -0.932 RESID 95 (R): H 9.608 9.608 8.314 1.294 RESID 96 (L): N 125.652 125.652 123.352 2.300 RESID 96 (L): HA 4.662 4.662 4.617 0.045 RESID 96 (L): C 172.420 172.420 176.413 -3.993 RESID 96 (L): CA 56.503 56.503 54.073 2.430 RESID 96 (L): CB 42.806 42.806 43.551 -0.745 RESID 96 (L): H 8.231 8.231 8.326 -0.095 RESID 97 (I): N 131.597 131.597 124.068 7.529 RESID 97 (I): HA 4.240 4.240 3.957 0.283 RESID 97 (I): C 174.158 174.158 176.735 -2.577 RESID 97 (I): CA 61.169 61.169 61.633 -0.464 RESID 97 (I): CB 37.803 37.803 38.051 -0.248 RESID 97 (I): H 9.661 9.661 8.377 1.284 RESID 98 (G): N 116.731 116.731 107.247 9.484 RESID 98 (G): C 176.923 176.923 173.836 3.087 RESID 98 (G): CA 43.064 43.064 44.024 -0.960 RESID 98 (G): H 8.465 8.465 7.808 0.657 RESID 99 (S): N 116.632 116.632 115.942 0.690 RESID 99 (S): HA 4.509 4.509 4.399 0.110 RESID 99 (S): C 175.013 175.013 175.127 -0.114 RESID 99 (S): CA 58.328 58.328 58.730 -0.402 RESID 99 (S): CB 63.996 63.996 63.191 0.805 RESID 99 (S): H 8.759 8.759 8.383 0.376 RESID 100 (S): N 116.696 116.696 118.254 -1.558 RESID 100 (S): HA 4.447 4.447 4.501 -0.054 RESID 100 (S): C 175.403 175.403 174.327 1.076 RESID 100 (S): CA 59.209 59.209 59.406 -0.197 RESID 100 (S): CB 64.035 64.035 63.586 0.449 RESID 100 (S): H 8.617 8.617 8.802 -0.185 RESID 101 (S): N 115.247 115.247 115.812 -0.565 RESID 101 (S): HA 5.346 5.346 5.409 -0.063 RESID 101 (S): C 176.888 176.888 173.163 3.725 RESID 101 (S): CA 57.021 57.021 57.391 -0.370 RESID 101 (S): CB 66.391 66.391 66.657 -0.266 RESID 101 (S): H 7.952 7.952 7.612 0.340 RESID 102 (A): N 121.438 121.438 121.883 -0.445 RESID 102 (A): HA 5.087 5.087 5.154 -0.067 RESID 102 (A): C 173.807 173.807 175.837 -2.030 RESID 102 (A): CA 51.823 51.823 51.042 0.781 RESID 102 (A): CB 24.071 24.071 22.669 1.402 RESID 102 (A): H 8.286 8.286 8.514 -0.228 RESID 103 (T): N 118.007 118.007 118.888 -0.881 RESID 103 (T): HA 5.560 5.560 5.469 0.091 RESID 103 (T): C 176.159 176.159 174.452 1.707 RESID 103 (T): CA 61.342 61.342 61.807 -0.465 RESID 103 (T): CB 71.171 71.171 71.035 0.136 RESID 103 (T): H 9.636 9.636 9.632 0.004 RESID 104 (C): N 127.602 127.602 127.293 0.309 RESID 104 (C): HA 4.366 4.366 4.988 -0.622 RESID 104 (C): C 174.892 174.892 175.161 -0.269 RESID 104 (C): CA 55.479 55.479 59.575 -4.096 RESID 104 (C): CB 39.185 39.185 26.457 12.728 RESID 104 (C): H 8.338 8.338 8.616 -0.278 RESID 105 (I): N 126.775 126.775 122.415 4.360 RESID 105 (I): HA 4.909 4.909 5.020 -0.111 RESID 105 (I): C 174.390 174.390 173.802 0.588 RESID 105 (I): CA 60.221 60.221 58.938 1.283 RESID 105 (I): CB 42.522 42.522 41.281 1.241 RESID 105 (I): H 9.375 9.375 9.344 0.031 RESID 106 (I): N 118.256 118.256 123.502 -5.246 RESID 106 (I): HA 4.070 4.070 4.010 0.060 RESID 106 (I): C 172.560 172.560 176.818 -4.258 RESID 106 (I): CA 61.889 61.889 60.653 1.236 RESID 106 (I): CB 39.685 39.685 37.495 2.189 RESID 106 (I): H 8.041 8.041 8.492 -0.451 RESID 107 (S): N 120.167 120.167 122.301 -2.134 RESID 107 (S): HA 4.376 4.376 4.588 -0.212 RESID 107 (S): C 174.594 174.594 175.127 -0.533 RESID 107 (S): CA 57.111 57.111 58.191 -1.080 RESID 107 (S): CB 63.835 63.835 64.962 -1.127 RESID 107 (S): H 8.013 8.013 8.895 -0.882 RESID 108 (G): N 119.089 119.089 110.886 8.203 RESID 108 (G): C 174.665 174.665 172.874 1.791 RESID 108 (G): CA 47.488 47.488 45.123 2.365 RESID 108 (G): H 9.116 9.116 7.456 1.660 RESID 109 (D): N 127.143 127.143 124.069 3.074 RESID 109 (D): HA 4.761 4.761 4.624 0.137 RESID 109 (D): C 173.724 173.724 175.381 -1.657 RESID 109 (D): CA 53.723 53.723 54.712 -0.989 RESID 109 (D): CB 41.232 41.232 41.353 -0.121 RESID 109 (D): H 8.845 8.845 8.427 0.418 RESID 110 (T): N 115.044 115.044 110.968 4.076 RESID 110 (T): HA 4.663 4.663 4.492 0.171 RESID 110 (T): C 175.636 175.636 172.445 3.191 RESID 110 (T): CA 58.612 58.612 60.724 -2.112 RESID 110 (T): CB 71.146 71.146 70.864 0.283 RESID 110 (T): H 8.134 8.134 7.243 0.891 RESID 111 (V): N 115.728 115.728 119.982 -4.254 RESID 111 (V): HA 5.315 5.315 4.937 0.378 RESID 111 (V): C 174.752 174.752 173.762 0.990 RESID 111 (V): CA 58.641 58.641 60.024 -1.383 RESID 111 (V): CB 33.824 33.824 33.666 0.158 RESID 111 (V): H 8.310 8.310 8.415 -0.105 RESID 112 (I): N 117.116 117.116 118.297 -1.181 RESID 112 (I): HA 4.506 4.506 4.677 -0.171 RESID 112 (I): C 174.637 174.637 174.117 0.520 RESID 112 (I): CA 59.495 59.495 58.166 1.329 RESID 112 (I): CB 43.191 43.191 41.474 1.717 RESID 112 (I): H 8.945 8.945 8.565 0.380 RESID 113 (W): N 121.755 121.755 121.255 0.500 RESID 113 (W): HA 5.107 5.107 4.990 0.117 RESID 113 (W): C 170.413 170.413 176.949 -6.536 RESID 113 (W): CA 56.377 56.377 56.179 0.198 RESID 113 (W): CB 30.296 30.296 31.199 -0.903 RESID 113 (W): H 7.567 7.567 8.704 -1.137 RESID 114 (D): N 123.286 123.286 119.332 3.954 RESID 114 (D): HA 4.207 4.207 4.535 -0.328 RESID 114 (D): C 174.083 174.083 176.220 -2.137 RESID 114 (D): CA 55.401 55.401 54.626 0.775 RESID 114 (D): CB 40.149 40.149 41.179 -1.030 RESID 114 (D): H 9.451 9.451 8.471 0.980 RESID 115 (Q): N 116.139 116.139 119.944 -3.805 RESID 115 (Q): HA 4.745 4.745 4.149 0.596 RESID 115 (Q): C 173.639 173.639 176.489 -2.850 RESID 115 (Q): CA 53.183 53.183 56.612 -3.429 RESID 115 (Q): CB 32.323 32.323 29.008 3.315 RESID 115 (Q): H 7.305 7.305 7.880 -0.575 RESID 116 (E): N 120.881 120.881 126.015 -5.134 RESID 116 (E): HA 4.330 4.330 4.297 0.033 RESID 116 (E): C 173.578 173.578 177.050 -3.472 RESID 116 (E): CA 55.157 55.157 58.152 -2.995 RESID 116 (E): CB 30.215 30.215 30.375 -0.160 RESID 116 (E): H 8.615 8.615 8.980 -0.365 RESID 117 (T): N 119.889 119.889 111.210 8.679 RESID 117 (T): HA 3.609 3.609 4.389 -0.780 RESID 117 (T): C 176.699 176.699 171.548 5.151 RESID 117 (T): CA 61.757 61.757 60.762 0.995 RESID 117 (T): CB 69.799 69.799 69.347 0.452 RESID 117 (T): H 8.075 8.075 7.692 0.383 RESID 118 (P): HA 4.532 4.532 4.281 0.251 RESID 118 (P): C 175.300 175.300 175.915 -0.615 RESID 118 (P): CA 62.360 62.360 62.946 -0.585 RESID 118 (P): CB 32.888 32.888 31.859 1.029 RESID 119 (I): N 114.729 114.729 122.492 -7.763 RESID 119 (I): HA 4.287 4.287 4.272 0.015 RESID 119 (I): C 174.748 174.748 175.019 -0.271 RESID 119 (I): CA 59.242 59.242 60.619 -1.377 RESID 119 (I): CB 41.184 41.184 41.429 -0.245 RESID 119 (I): H 7.874 7.874 7.871 0.003 RESID 120 (C): N 123.444 123.444 126.195 -2.751 RESID 120 (C): HA 5.550 5.550 4.850 0.700 RESID 120 (C): C 175.583 175.583 175.142 0.441 RESID 120 (C): CA 53.694 53.694 58.218 -4.524 RESID 120 (C): CB 41.450 41.450 29.695 11.755 RESID 120 (C): H 8.583 8.583 8.535 0.048 RESID 121 (D): N 124.459 124.459 125.133 -0.674 RESID 121 (D): HA 5.307 5.307 4.460 0.847 RESID 121 (D): C 174.495 174.495 176.665 -2.170 RESID 121 (D): CA 52.217 52.217 55.375 -3.158 RESID 121 (D): CB 44.403 44.403 41.336 3.067 RESID 121 (D): H 9.309 9.309 9.130 0.179 N HA C CA CB H RESID 3 (N): 3.792 0.892 0.546 -0.691 1.503 0.246 RESID 4 (A): 3.160 -0.183 -2.648 -0.953 -1.766 0.384 RESID 5 (P): ----- -0.660 -4.372 -1.837 -0.665 ----- RESID 6 (E): 6.920 -0.225 -1.409 0.254 0.306 0.236 RESID 7 (W): 2.238 -0.979 -0.287 3.008 -1.096 0.290 RESID 8 (L): -4.418 0.301 ----- -0.025 -0.759 0.211 RESID 9 (P): ----- -0.268 -3.520 -0.521 -0.294 ----- RESID 10 (F): -5.780 -0.968 1.858 -1.138 3.154 -1.421 RESID 11 (A): -0.535 -0.069 0.188 0.718 2.700 -0.750 RESID 12 (R): -2.627 0.045 5.119 ----- 0.406 1.354 RESID 13 (P): ----- -1.160 -5.490 -0.879 -1.566 ----- RESID 14 (T): -0.310 -0.394 -0.891 0.336 -1.133 -0.303 RESID 15 (Q): 1.986 0.105 -1.652 -1.853 3.570 -0.414 RESID 16 (L): 3.174 0.272 -6.433 -1.705 0.699 0.705 RESID 17 (T): 3.990 0.884 0.866 -4.768 1.903 0.470 RESID 18 (D): 6.968 -0.027 -2.376 -1.075 -1.779 0.408 RESID 19 (E): 0.820 -0.247 -3.969 -1.581 -1.238 0.601 RESID 20 (F): 4.177 0.528 0.350 -4.106 2.381 0.248 RESID 21 (E): -3.268 0.271 -0.106 -1.446 -0.106 -1.143 RESID 22 (F): -1.941 0.074 3.371 -0.148 -0.903 0.431 RESID 23 (P): ----- -0.152 -5.231 0.206 -0.124 ----- RESID 24 (I): 3.718 -0.722 -5.291 1.840 -0.541 -0.345 RESID 25 (G): 0.548 ----- 0.729 -0.615 ----- 0.601 RESID 26 (T): -0.196 -0.799 3.106 4.041 -1.159 0.235 RESID 27 (Y): -0.985 0.803 -2.010 -2.127 1.384 -0.397 RESID 28 (L): -3.225 0.323 -3.749 -0.012 2.297 0.125 RESID 29 (N): -1.407 0.263 -0.004 1.420 2.235 -0.255 RESID 30 (Y): 4.948 0.346 -0.596 -1.209 5.859 1.198 RESID 31 (E): -8.181 0.186 -1.140 -1.377 -0.668 0.335 RESID 32 (C): -0.794 -0.291 -2.266 -3.683 9.143 1.002 RESID 33 (R): 0.249 ----- 2.758 1.294 0.661 -0.292 RESID 34 (P): ----- -0.044 ----- 0.504 -0.488 ----- RESID 35 (G): 1.245 ----- 3.882 -1.318 ----- -0.238 RESID 36 (Y): -1.265 0.270 -1.951 0.007 0.841 0.462 RESID 37 (S): -2.549 0.575 -0.259 -4.434 1.964 1.640 RESID 38 (G): 3.769 ----- 2.361 0.662 ----- 0.242 RESID 39 (R): 0.874 0.257 0.783 1.356 -1.577 -0.098 RESID 40 (P): ----- 0.280 -2.005 1.167 0.180 ----- RESID 41 (F): -2.780 0.370 1.601 -1.186 -0.642 -0.207 RESID 42 (S): -3.416 0.835 0.846 -1.659 2.000 0.048 RESID 43 (I): -4.337 0.786 -0.009 -0.666 1.817 0.327 RESID 44 (I): -5.483 0.321 -2.348 0.687 2.998 0.601 RESID 45 (C): -1.762 -0.356 -0.283 -4.995 14.640 -0.695 RESID 46 (L): 7.102 0.198 -5.960 -2.371 2.130 0.642 RESID 47 (K): -5.808 -0.059 -3.165 -0.358 -1.358 -0.074 RESID 48 (N): -1.950 -0.260 ----- 0.483 -1.259 -0.026 RESID 49 (S): -0.205 0.116 ----- 0.194 -1.939 0.113 RESID 50 (V): -0.362 0.373 -0.908 -2.939 2.336 -0.894 RESID 51 (W): 8.569 0.448 -5.608 -0.488 -1.360 0.512 RESID 52 (T): 0.286 0.465 -0.014 -3.762 1.470 0.457 RESID 53 (G): 1.478 ----- 1.503 0.614 ----- 0.381 RESID 54 (A): -0.962 0.089 -3.789 -1.479 2.517 0.074 RESID 55 (K): 1.465 -1.041 -3.302 2.800 -2.091 -0.027 RESID 56 (D): 3.537 0.149 -3.033 -0.513 -0.586 -0.445 RESID 57 (R): -1.026 -0.266 -4.943 -1.946 1.720 -1.060 RESID 58 (C): -1.453 0.842 1.119 -5.753 15.720 -0.366 RESID 59 (R): 1.580 0.123 -1.327 -0.553 -0.736 0.302 RESID 60 (R): 2.641 -0.450 -2.825 3.512 -0.618 0.776 RESID 61 (K): 4.561 -0.240 -1.909 2.584 0.811 0.472 RESID 62 (S): -2.261 0.416 0.828 -0.149 1.427 0.022 RESID 63 (C): -0.476 -0.416 1.988 2.570 12.016 -0.029 RESID 64 (R): -3.896 -0.560 -0.993 1.587 -2.463 -0.045 RESID 65 (N): 2.129 -0.312 1.037 0.445 -1.387 -0.182 RESID 67 (P): ----- 0.224 -4.254 -2.549 0.351 ----- RESID 68 (D): 1.083 0.171 -0.562 -0.845 0.510 -0.234 RESID 69 (P): ----- -0.276 -5.094 -0.349 -1.841 ----- RESID 70 (V): 5.237 -0.010 -6.567 -0.353 -0.844 -0.355 RESID 71 (N): 0.235 -0.527 0.035 1.151 -2.781 0.650 RESID 72 (G): -2.478 ----- 3.990 2.388 ----- -0.706 RESID 73 (M): -4.606 0.212 0.968 -0.075 4.327 0.956 RESID 74 (V): -0.941 -0.430 1.280 -0.971 0.355 0.913 RESID 75 (H): -1.816 -0.108 2.125 -1.272 -3.989 1.010 RESID 76 (V): 3.138 -0.106 -2.041 1.636 -1.568 0.382 RESID 77 (I): -2.352 0.247 -4.517 -1.077 0.834 -0.527 RESID 78 (K): 4.712 0.138 -3.975 0.080 0.262 1.258 RESID 79 (G): 1.318 ----- 2.040 -0.460 ----- -0.551 RESID 80 (I): -6.956 0.911 0.694 -0.902 2.006 -0.118 RESID 81 (Q): -3.799 0.088 -0.929 1.216 -2.243 -0.151 RESID 82 (F): -2.942 -0.185 -2.585 -0.897 1.102 0.048 RESID 83 (G): 3.438 ----- 0.491 -0.029 ----- 1.137 RESID 84 (S): 0.412 -0.105 3.742 0.622 -0.303 0.782 RESID 85 (Q): -2.708 -0.124 -2.117 0.167 -0.061 -0.293 RESID 86 (I): 1.109 -0.377 0.960 1.228 -0.890 0.402 RESID 87 (K): -3.235 0.184 -0.495 -0.536 1.610 -1.093 RESID 88 (Y): -4.897 0.157 -1.136 -0.246 2.944 -0.659 RESID 89 (S): -3.732 -0.565 3.889 0.938 0.501 0.208 RESID 90 (C): -0.930 0.978 0.290 -5.205 13.347 0.434 RESID 91 (T): 8.620 -0.440 1.985 2.154 -1.296 2.119 RESID 92 (K): 4.453 -0.193 -5.332 0.778 -0.376 -0.190 RESID 93 (G): 4.574 ----- 2.311 0.326 ----- 0.494 RESID 94 (Y): 1.041 -0.245 1.212 1.263 0.019 0.742 RESID 95 (R): 2.659 0.368 1.359 0.215 -0.932 1.294 RESID 96 (L): 2.300 0.045 -3.993 2.430 -0.745 -0.095 RESID 97 (I): 7.529 0.283 -2.577 -0.464 -0.248 1.284 RESID 98 (G): 9.484 ----- 3.087 -0.960 ----- 0.657 RESID 99 (S): 0.690 0.110 -0.114 -0.402 0.805 0.376 RESID 100 (S): -1.558 -0.054 1.076 -0.197 0.449 -0.185 RESID 101 (S): -0.565 -0.063 3.725 -0.370 -0.266 0.340 RESID 102 (A): -0.445 -0.067 -2.030 0.781 1.402 -0.228 RESID 103 (T): -0.881 0.091 1.707 -0.465 0.136 0.004 RESID 104 (C): 0.309 -0.622 -0.269 -4.096 12.728 -0.278 RESID 105 (I): 4.360 -0.111 0.588 1.283 1.241 0.031 RESID 106 (I): -5.246 0.060 -4.258 1.236 2.189 -0.451 RESID 107 (S): -2.134 -0.212 -0.533 -1.080 -1.127 -0.882 RESID 108 (G): 8.203 ----- 1.791 2.365 ----- 1.660 RESID 109 (D): 3.074 0.137 -1.657 -0.989 -0.121 0.418 RESID 110 (T): 4.076 0.171 3.191 -2.112 0.283 0.891 RESID 111 (V): -4.254 0.378 0.990 -1.383 0.158 -0.105 RESID 112 (I): -1.181 -0.171 0.520 1.329 1.717 0.380 RESID 113 (W): 0.500 0.117 -6.536 0.198 -0.903 -1.137 RESID 114 (D): 3.954 -0.328 -2.137 0.775 -1.030 0.980 RESID 115 (Q): -3.805 0.596 -2.850 -3.429 3.315 -0.575 RESID 116 (E): -5.134 0.033 -3.472 -2.995 -0.160 -0.365 RESID 117 (T): 8.679 -0.780 5.151 0.995 0.452 0.383 RESID 118 (P): ----- 0.251 -0.615 -0.585 1.029 ----- RESID 119 (I): -7.763 0.015 -0.271 -1.377 -0.245 0.003 RESID 120 (C): -2.751 0.700 0.441 -4.524 11.755 0.048 RESID 121 (D): -0.674 0.847 -2.170 -3.158 3.067 0.179 DATA CS_STAT_INFO N RMS: 3.798 ppm Count: 110 Average Difference: -0.264 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 128 Average Difference: -0.043 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 2.811 ppm Count: 115 Average Difference: 0.768 +/- 2.716 ppm DATA CS_STAT_INFO CA RMS: 1.920 ppm Count: 118 Average Difference: 0.446 +/- 1.875 ppm DATA CS_STAT_INFO CB RMS: 4.014 ppm Count: 109 Average Difference: -1.254 +/- 3.830 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 110 Average Difference: -0.171 +/- 0.642 ppm