For BMRB entry 18216: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.089 0.110 RESID 4 (T): C 172.396 172.396 176.443 -4.047 RESID 4 (T): CA 62.877 62.877 66.078 -3.201 RESID 4 (T): CB 69.501 69.501 68.578 0.923 RESID 5 (D): N 123.982 123.982 121.496 2.486 RESID 5 (D): HA 4.560 4.560 4.379 0.181 RESID 5 (D): C 174.716 174.716 177.959 -3.243 RESID 5 (D): CA 54.733 54.733 57.325 -2.592 RESID 5 (D): CB 41.451 41.451 40.461 0.990 RESID 5 (D): H 8.457 8.457 8.627 -0.170 RESID 6 (K): N 122.949 122.949 117.850 5.099 RESID 6 (K): HA 4.141 4.141 4.169 -0.028 RESID 6 (K): C 177.076 177.076 178.899 -1.823 RESID 6 (K): CA 58.725 58.725 57.959 0.766 RESID 6 (K): CB 32.481 32.481 32.292 0.189 RESID 6 (K): H 8.421 8.421 7.909 0.512 RESID 7 (I): N 121.024 121.024 119.102 1.922 RESID 7 (I): HA 4.036 4.036 3.825 0.211 RESID 7 (I): C 174.780 174.780 177.581 -2.801 RESID 7 (I): CA 64.418 64.418 65.430 -1.012 RESID 7 (I): CB 37.541 37.541 37.926 -0.385 RESID 7 (I): H 8.055 8.055 8.106 -0.051 RESID 8 (E): N 119.901 119.901 119.033 0.868 RESID 8 (E): HA 3.620 3.620 4.039 -0.419 RESID 8 (E): C 175.403 175.403 178.003 -2.600 RESID 8 (E): CA 60.226 60.226 59.107 1.119 RESID 8 (E): CB 29.793 29.793 29.417 0.376 RESID 8 (E): H 8.178 8.178 7.955 0.223 RESID 9 (Q): N 114.019 114.019 115.850 -1.831 RESID 9 (Q): HA 3.887 3.887 4.409 -0.522 RESID 9 (Q): C 176.383 176.383 177.225 -0.842 RESID 9 (Q): CA 59.031 59.031 57.229 1.802 RESID 9 (Q): CB 28.829 28.829 29.691 -0.862 RESID 9 (Q): H 7.923 7.923 7.483 0.440 RESID 10 (K): N 119.999 119.999 120.167 -0.168 RESID 10 (K): HA 4.182 4.182 4.301 -0.119 RESID 10 (K): C 176.671 176.671 178.383 -1.712 RESID 10 (K): CA 58.067 58.067 57.302 0.765 RESID 10 (K): CB 31.522 31.522 32.808 -1.286 RESID 10 (K): H 7.783 7.783 7.797 -0.014 RESID 11 (V): N 119.291 119.291 122.393 -3.102 RESID 11 (V): HA 3.602 3.602 3.779 -0.177 RESID 11 (V): C 176.092 176.092 176.869 -0.777 RESID 11 (V): CA 67.715 67.715 65.957 1.758 RESID 11 (V): CB 30.791 30.791 31.802 -1.011 RESID 11 (V): H 8.928 8.928 8.178 0.750 RESID 12 (I): N 119.163 119.163 118.303 0.860 RESID 12 (I): HA 3.413 3.413 3.670 -0.257 RESID 12 (I): C 175.417 175.417 177.468 -2.051 RESID 12 (I): CA 68.032 68.032 64.529 3.503 RESID 12 (I): CB 37.135 37.135 37.808 -0.673 RESID 12 (I): H 8.255 8.255 7.712 0.543 RESID 13 (E): N 118.515 118.515 118.128 0.387 RESID 13 (E): HA 3.868 3.868 4.055 -0.187 RESID 13 (E): C 177.514 177.514 178.294 -0.780 RESID 13 (E): CA 60.145 60.145 58.642 1.503 RESID 13 (E): CB 29.487 29.487 29.320 0.167 RESID 13 (E): H 7.821 7.821 7.953 -0.132 RESID 14 (M): N 120.174 120.174 119.519 0.655 RESID 14 (M): HA 4.168 4.168 4.176 -0.008 RESID 14 (M): C 176.631 176.631 177.889 -1.258 RESID 14 (M): CA 59.409 59.409 58.239 1.170 RESID 14 (M): CB 33.931 33.931 32.644 1.288 RESID 14 (M): H 8.610 8.610 7.396 1.214 RESID 15 (V): N 120.579 120.579 118.470 2.109 RESID 15 (V): HA 3.441 3.441 3.534 -0.093 RESID 15 (V): C 175.086 175.086 177.602 -2.516 RESID 15 (V): CA 67.096 67.096 66.272 0.824 RESID 15 (V): CB 31.481 31.481 31.215 0.266 RESID 15 (V): H 8.975 8.975 8.306 0.669 RESID 16 (A): N 121.102 121.102 120.824 0.278 RESID 16 (A): HA 3.778 3.778 4.428 -0.650 RESID 16 (A): C 178.027 178.027 178.313 -0.286 RESID 16 (A): CA 55.944 55.944 54.255 1.689 RESID 16 (A): CB 18.234 18.234 18.740 -0.506 RESID 16 (A): H 8.387 8.387 7.616 0.771 RESID 17 (E): N 115.683 115.683 116.741 -1.058 RESID 17 (E): HA 4.102 4.102 4.313 -0.211 RESID 17 (E): C 177.810 177.810 177.927 -0.117 RESID 17 (E): CA 59.241 59.241 57.207 2.034 RESID 17 (E): CB 30.175 30.175 30.047 0.128 RESID 17 (E): H 8.043 8.043 7.991 0.052 RESID 18 (K): N 116.582 116.582 118.750 -2.168 RESID 18 (K): HA 4.186 4.186 4.096 0.090 RESID 18 (K): C 175.949 175.949 176.708 -0.759 RESID 18 (K): CA 57.029 57.029 58.458 -1.429 RESID 18 (K): CB 31.479 31.479 32.990 -1.511 RESID 18 (K): H 8.669 8.669 7.988 0.681 RESID 19 (L): N 113.633 113.633 118.706 -5.073 RESID 19 (L): HA 4.491 4.491 4.282 0.209 RESID 19 (L): C 174.261 174.261 175.346 -1.085 RESID 19 (L): CA 54.230 54.230 53.146 1.084 RESID 19 (L): CB 40.477 40.477 40.929 -0.452 RESID 19 (L): H 8.226 8.226 7.306 0.920 RESID 20 (N): N 117.866 117.866 117.563 0.303 RESID 20 (N): HA 4.416 4.416 4.426 -0.010 RESID 20 (N): C 172.278 172.278 174.215 -1.937 RESID 20 (N): CA 54.058 54.058 53.958 0.100 RESID 20 (N): CB 36.788 36.788 37.345 -0.557 RESID 20 (N): H 7.616 7.616 8.025 -0.409 RESID 21 (K): N 117.035 117.035 119.669 -2.634 RESID 21 (K): HA 4.717 4.717 4.364 0.353 RESID 21 (K): C 173.009 173.009 176.058 -3.049 RESID 21 (K): CA 52.589 52.589 54.778 -2.189 RESID 21 (K): CB 36.114 36.114 33.375 2.739 RESID 21 (K): H 8.473 8.473 7.338 1.135 RESID 22 (D): N 120.954 120.954 126.804 -5.850 RESID 22 (D): HA 4.422 4.422 4.414 0.008 RESID 22 (D): C 175.257 175.257 177.652 -2.395 RESID 22 (D): CA 54.220 54.220 55.286 -1.066 RESID 22 (D): CB 41.895 41.895 42.481 -0.586 RESID 22 (D): H 8.261 8.261 8.803 -0.542 RESID 23 (K): N 125.865 125.865 124.429 1.436 RESID 23 (K): HA 3.742 3.742 4.071 -0.329 RESID 23 (K): C 175.599 175.599 177.052 -1.453 RESID 23 (K): CA 59.607 59.607 58.542 1.065 RESID 23 (K): CB 32.184 32.184 32.158 0.025 RESID 23 (K): H 8.697 8.697 8.605 0.092 RESID 24 (A): N 118.731 118.731 120.267 -1.536 RESID 24 (A): HA 4.110 4.110 4.297 -0.187 RESID 24 (A): C 177.449 177.449 178.118 -0.669 RESID 24 (A): CA 54.192 54.192 53.079 1.113 RESID 24 (A): CB 19.018 19.018 19.330 -0.312 RESID 24 (A): H 8.509 8.509 7.891 0.618 RESID 25 (I): N 110.020 110.020 116.546 -6.526 RESID 25 (I): HA 4.406 4.406 4.193 0.213 RESID 25 (I): C 173.524 173.524 175.945 -2.421 RESID 25 (I): CA 60.373 60.373 61.478 -1.105 RESID 25 (I): CB 38.423 38.423 39.870 -1.447 RESID 25 (I): H 7.562 7.562 7.768 -0.206 RESID 26 (I): N 122.932 122.932 122.909 0.023 RESID 26 (I): HA 3.961 3.961 3.959 0.002 RESID 26 (I): C 172.610 172.610 175.754 -3.144 RESID 26 (I): CA 61.520 61.520 61.769 -0.249 RESID 26 (I): CB 37.367 37.367 35.963 1.404 RESID 26 (I): H 7.377 7.377 7.613 -0.236 RESID 27 (T): N 116.747 116.747 118.617 -1.870 RESID 27 (T): HA 4.857 4.857 4.681 0.176 RESID 27 (T): C 174.186 174.186 175.142 -0.956 RESID 27 (T): CA 58.917 58.917 60.031 -1.114 RESID 27 (T): CB 72.257 72.257 71.198 1.059 RESID 27 (T): H 8.549 8.549 7.590 0.959 RESID 28 (T): N 110.578 110.578 112.687 -2.109 RESID 28 (T): HA 3.743 3.743 4.064 -0.321 RESID 28 (T): C 172.642 172.642 175.657 -3.015 RESID 28 (T): CA 65.306 65.306 65.360 -0.054 RESID 28 (T): CB 67.621 67.621 68.930 -1.309 RESID 28 (T): H 8.817 8.817 8.434 0.383 RESID 29 (D): N 117.036 117.036 119.740 -2.704 RESID 29 (D): HA 4.719 4.719 4.735 -0.016 RESID 29 (D): C 174.246 174.246 175.266 -1.020 RESID 29 (D): CA 54.208 54.208 53.394 0.814 RESID 29 (D): CB 41.567 41.567 39.801 1.766 RESID 29 (D): H 7.777 7.777 8.315 -0.538 RESID 30 (S): N 117.171 117.171 116.066 1.105 RESID 30 (S): HA 4.063 4.063 4.185 -0.122 RESID 30 (S): C 171.138 171.138 175.389 -4.251 RESID 30 (S): CA 61.581 61.581 59.248 2.333 RESID 30 (S): CB 63.349 63.349 63.266 0.083 RESID 30 (S): H 7.619 7.619 7.390 0.229 RESID 31 (R): N 124.648 124.648 129.456 -4.808 RESID 31 (R): HA 4.644 4.644 4.172 0.472 RESID 31 (R): C 176.660 176.660 176.380 0.280 RESID 31 (R): CA 54.323 54.323 54.200 0.123 RESID 31 (R): CB 30.539 30.539 28.724 1.815 RESID 31 (R): H 10.379 10.379 8.431 1.948 RESID 32 (F): N 124.068 124.068 118.990 5.078 RESID 32 (F): HA 3.964 3.964 4.177 -0.213 RESID 32 (F): C 173.376 173.376 177.335 -3.959 RESID 32 (F): CA 62.578 62.578 60.089 2.489 RESID 32 (F): CB 38.147 38.147 37.869 0.278 RESID 32 (F): H 7.833 7.833 7.086 0.747 RESID 33 (I): N 116.395 116.395 119.656 -3.261 RESID 33 (I): HA 4.044 4.044 3.808 0.236 RESID 33 (I): C 178.005 178.005 177.371 0.634 RESID 33 (I): CA 64.293 64.293 64.017 0.276 RESID 33 (I): CB 36.905 36.905 37.747 -0.842 RESID 33 (I): H 8.696 8.696 7.629 1.067 RESID 34 (E): N 117.346 117.346 118.915 -1.569 RESID 34 (E): HA 3.859 3.859 4.187 -0.328 RESID 34 (E): C 175.723 175.723 179.133 -3.410 RESID 34 (E): CA 62.485 62.485 58.655 3.830 RESID 34 (E): CB 29.032 29.032 29.424 -0.392 RESID 34 (E): H 9.408 9.408 7.862 1.546 RESID 35 (D): N 112.053 112.053 120.553 -8.500 RESID 35 (D): HA 5.026 5.026 4.397 0.629 RESID 35 (D): C 175.237 175.237 178.310 -3.073 RESID 35 (D): CA 55.996 55.996 57.159 -1.163 RESID 35 (D): CB 41.508 41.508 40.921 0.587 RESID 35 (D): H 7.527 7.527 8.454 -0.927 RESID 36 (L): N 115.898 115.898 118.401 -2.503 RESID 36 (L): HA 4.274 4.274 4.348 -0.074 RESID 36 (L): C 172.955 172.955 176.493 -3.538 RESID 36 (L): CA 54.739 54.739 55.043 -0.304 RESID 36 (L): CB 40.891 40.891 42.067 -1.176 RESID 36 (L): H 7.648 7.648 7.797 -0.149 RESID 37 (K): N 114.307 114.307 116.086 -1.779 RESID 37 (K): HA 4.207 4.207 4.072 0.135 RESID 37 (K): C 174.539 174.539 175.245 -0.706 RESID 37 (K): CA 55.942 55.942 56.751 -0.809 RESID 37 (K): CB 28.513 28.513 29.136 -0.623 RESID 37 (K): H 7.247 7.247 7.433 -0.186 RESID 38 (A): N 121.453 121.453 122.086 -0.633 RESID 38 (A): HA 4.392 4.392 4.129 0.263 RESID 38 (A): C 175.605 175.605 177.371 -1.766 RESID 38 (A): CA 52.008 52.008 52.752 -0.744 RESID 38 (A): CB 20.568 20.568 19.209 1.359 RESID 38 (A): H 8.442 8.442 7.684 0.758 RESID 39 (D): N 123.391 123.391 125.454 -2.063 RESID 39 (D): HA 4.782 4.782 4.557 0.225 RESID 39 (D): C 175.798 175.798 177.429 -1.631 RESID 39 (D): CA 52.823 52.823 54.753 -1.930 RESID 39 (D): CB 42.613 42.613 41.818 0.795 RESID 39 (D): H 9.038 9.038 8.334 0.704 RESID 40 (S): N 116.961 116.961 115.274 1.687 RESID 40 (S): HA 4.226 4.226 4.262 -0.036 RESID 40 (S): C 174.197 174.197 176.819 -2.622 RESID 40 (S): CA 60.234 60.234 60.864 -0.630 RESID 40 (S): CB 65.619 65.619 63.764 1.855 RESID 40 (S): H 8.936 8.936 8.502 0.434 RESID 41 (L): N 124.152 124.152 117.184 6.968 RESID 41 (L): HA 4.187 4.187 4.255 -0.068 RESID 41 (L): C 175.316 175.316 177.519 -2.203 RESID 41 (L): CA 57.873 57.873 57.468 0.405 RESID 41 (L): CB 41.085 41.085 41.084 0.001 RESID 41 (L): H 8.279 8.279 8.110 0.169 RESID 42 (D): N 120.193 120.193 118.410 1.783 RESID 42 (D): HA 4.415 4.415 4.490 -0.075 RESID 42 (D): C 176.858 176.858 178.175 -1.317 RESID 42 (D): CA 57.144 57.144 56.868 0.276 RESID 42 (D): CB 40.895 40.895 40.461 0.435 RESID 42 (D): H 8.002 8.002 8.394 -0.392 RESID 43 (T): N 112.919 112.919 115.673 -2.754 RESID 43 (T): HA 3.554 3.554 4.060 -0.506 RESID 43 (T): CA 66.658 66.658 65.335 1.323 RESID 43 (T): CB 68.423 68.423 68.138 0.285 RESID 43 (T): H 7.939 7.939 7.700 0.239 RESID 44 (V): HA 3.645 3.645 3.637 0.008 RESID 44 (V): C 176.576 176.576 177.789 -1.213 RESID 44 (V): CA 66.873 66.873 66.663 0.210 RESID 44 (V): CB 31.658 31.658 30.570 1.088 RESID 45 (E): N 119.120 119.120 119.698 -0.578 RESID 45 (E): HA 4.060 4.060 4.184 -0.124 RESID 45 (E): C 178.332 178.332 179.050 -0.718 RESID 45 (E): CA 59.618 59.618 58.758 0.860 RESID 45 (E): CB 29.229 29.229 29.833 -0.604 RESID 45 (E): H 7.867 7.867 7.543 0.324 RESID 46 (L): N 121.527 121.527 119.827 1.700 RESID 46 (L): HA 3.997 3.997 3.958 0.039 RESID 46 (L): C 175.472 175.472 179.322 -3.850 RESID 46 (L): CA 58.391 58.391 57.967 0.424 RESID 46 (L): CB 41.312 41.312 42.042 -0.730 RESID 46 (L): H 8.200 8.200 7.973 0.227 RESID 47 (M): N 117.675 117.675 114.548 3.127 RESID 47 (M): HA 4.141 4.141 4.167 -0.026 RESID 47 (M): C 177.030 177.030 178.581 -1.551 RESID 47 (M): CA 57.924 57.924 57.834 0.090 RESID 47 (M): CB 31.672 31.672 32.671 -0.999 RESID 47 (M): H 8.330 8.330 8.111 0.219 RESID 48 (M): N 117.614 117.614 121.651 -4.037 RESID 48 (M): HA 4.343 4.343 4.558 -0.215 RESID 48 (M): C 176.562 176.562 178.063 -1.501 RESID 48 (M): CA 58.942 58.942 57.114 1.828 RESID 48 (M): CB 32.951 32.951 32.039 0.912 RESID 48 (M): H 8.148 8.148 7.587 0.561 RESID 49 (A): N 121.729 121.729 122.301 -0.572 RESID 49 (A): HA 4.220 4.220 4.105 0.115 RESID 49 (A): C 179.111 179.111 179.279 -0.168 RESID 49 (A): CA 54.902 54.902 54.860 0.042 RESID 49 (A): CB 17.956 17.956 17.908 0.048 RESID 49 (A): H 7.890 7.890 8.333 -0.443 RESID 50 (I): N 122.294 122.294 116.442 5.852 RESID 50 (I): HA 3.716 3.716 4.001 -0.285 RESID 50 (I): C 175.507 175.507 178.092 -2.585 RESID 50 (I): CA 64.908 64.908 62.225 2.683 RESID 50 (I): CB 36.664 36.664 36.812 -0.147 RESID 50 (I): H 8.428 8.428 7.525 0.903 RESID 51 (E): N 120.060 120.060 120.454 -0.394 RESID 51 (E): HA 4.059 4.059 4.430 -0.371 RESID 51 (E): C 178.398 178.398 179.393 -0.995 RESID 51 (E): CA 60.419 60.419 59.480 0.939 RESID 51 (E): CB 30.212 30.212 30.162 0.050 RESID 51 (E): H 8.281 8.281 8.148 0.133 RESID 52 (V): N 117.342 117.342 116.577 0.765 RESID 52 (V): HA 3.725 3.725 3.933 -0.208 RESID 52 (V): C 176.701 176.701 177.271 -0.570 RESID 52 (V): CA 65.682 65.682 65.231 0.451 RESID 52 (V): CB 32.278 32.278 31.291 0.987 RESID 52 (V): H 7.714 7.714 7.569 0.145 RESID 53 (E): N 120.657 120.657 121.165 -0.508 RESID 53 (E): HA 3.876 3.876 4.161 -0.285 RESID 53 (E): C 175.734 175.734 177.845 -2.111 RESID 53 (E): CA 58.823 58.823 58.022 0.801 RESID 53 (E): CB 29.817 29.817 29.587 0.230 RESID 53 (E): H 8.191 8.191 7.932 0.259 RESID 54 (Y): N 111.170 111.170 117.644 -6.474 RESID 54 (Y): HA 4.483 4.483 4.414 0.069 RESID 54 (Y): C 174.031 174.031 176.952 -2.921 RESID 54 (Y): CA 59.478 59.478 59.180 0.298 RESID 54 (Y): CB 39.373 39.373 39.638 -0.265 RESID 54 (Y): H 8.106 8.106 7.700 0.406 RESID 55 (G): N 112.483 112.483 107.392 5.091 RESID 55 (G): C 172.863 172.863 173.834 -0.971 RESID 55 (G): CA 47.593 47.593 45.390 2.203 RESID 55 (G): H 8.047 8.047 8.132 -0.085 RESID 56 (I): N 112.002 112.002 113.883 -1.881 RESID 56 (I): HA 4.692 4.692 4.642 0.050 RESID 56 (I): C 171.179 171.179 173.537 -2.358 RESID 56 (I): CA 58.776 58.776 58.561 0.215 RESID 56 (I): CB 42.063 42.063 40.417 1.646 RESID 56 (I): H 7.491 7.491 7.242 0.249 RESID 57 (D): N 119.662 119.662 120.548 -0.886 RESID 57 (D): HA 4.940 4.940 4.997 -0.057 RESID 57 (D): C 174.016 174.016 174.675 -0.659 RESID 57 (D): CA 52.946 52.946 53.491 -0.545 RESID 57 (D): CB 43.115 43.115 43.954 -0.839 RESID 57 (D): H 8.314 8.314 8.372 -0.058 RESID 58 (I): N 125.903 125.903 121.579 4.324 RESID 58 (I): HA 4.360 4.360 4.398 -0.038 RESID 58 (I): C 170.591 170.591 174.003 -3.412 RESID 58 (I): CA 59.354 59.354 58.668 0.686 RESID 58 (I): CB 37.984 37.984 40.342 -2.358 RESID 58 (I): H 9.901 9.901 8.393 1.508 RESID 59 (P): HA 4.536 4.536 4.646 -0.110 RESID 59 (P): C 175.502 175.502 177.052 -1.550 RESID 59 (P): CA 62.523 62.523 62.029 0.494 RESID 59 (P): CB 32.790 32.790 32.887 -0.097 RESID 60 (D): N 122.930 122.930 120.263 2.667 RESID 60 (D): HA 4.233 4.233 4.253 -0.020 RESID 60 (D): C 175.742 175.742 177.971 -2.229 RESID 60 (D): CA 57.966 57.966 57.355 0.611 RESID 60 (D): CB 40.410 40.410 40.639 -0.229 RESID 60 (D): H 8.880 8.880 8.714 0.166 RESID 61 (D): N 115.336 115.336 119.367 -4.031 RESID 61 (D): HA 4.342 4.342 4.429 -0.087 RESID 61 (D): C 176.158 176.158 177.552 -1.394 RESID 61 (D): CA 56.199 56.199 56.498 -0.299 RESID 61 (D): CB 39.990 39.990 40.584 -0.593 RESID 61 (D): H 8.736 8.736 8.552 0.184 RESID 62 (E): N 118.044 118.044 116.242 1.802 RESID 62 (E): HA 4.237 4.237 4.392 -0.155 RESID 62 (E): C 177.114 177.114 176.899 0.215 RESID 62 (E): CA 57.354 57.354 55.002 2.353 RESID 62 (E): CB 29.151 29.151 28.888 0.263 RESID 62 (E): H 7.419 7.419 7.911 -0.492 RESID 63 (A): N 123.014 123.014 123.859 -0.845 RESID 63 (A): HA 3.708 3.708 4.087 -0.379 RESID 63 (A): C 177.936 177.936 178.298 -0.362 RESID 63 (A): CA 55.400 55.400 54.921 0.479 RESID 63 (A): CB 18.245 18.245 18.593 -0.348 RESID 63 (A): H 8.338 8.338 7.430 0.908 RESID 64 (T): N 107.396 107.396 106.182 1.214 RESID 64 (T): HA 4.038 4.038 4.353 -0.315 RESID 64 (T): C 173.058 173.058 175.156 -2.098 RESID 64 (T): CA 64.120 64.120 61.620 2.499 RESID 64 (T): CB 69.241 69.241 68.624 0.617 RESID 64 (T): H 7.534 7.534 7.988 -0.454 RESID 65 (K): N 118.248 118.248 120.081 -1.833 RESID 65 (K): HA 4.233 4.233 4.498 -0.265 RESID 65 (K): C 174.655 174.655 175.049 -0.394 RESID 65 (K): CA 56.591 56.591 55.154 1.437 RESID 65 (K): CB 33.090 33.090 33.793 -0.703 RESID 65 (K): H 7.201 7.201 7.799 -0.598 RESID 66 (I): N 121.918 121.918 112.573 9.345 RESID 66 (I): HA 3.872 3.872 4.529 -0.657 RESID 66 (I): C 172.490 172.490 174.881 -2.391 RESID 66 (I): CA 62.250 62.250 59.673 2.577 RESID 66 (I): CB 37.132 37.132 38.202 -1.070 RESID 66 (I): H 7.323 7.323 7.165 0.158 RESID 67 (K): N 126.438 126.438 121.093 5.345 RESID 67 (K): HA 4.787 4.787 4.281 0.506 RESID 67 (K): C 176.156 176.156 176.896 -0.740 RESID 67 (K): CA 56.078 56.078 58.548 -2.470 RESID 67 (K): CB 35.435 35.435 32.508 2.927 RESID 67 (K): H 9.625 9.625 8.305 1.320 RESID 68 (T): N 111.201 111.201 110.517 0.684 RESID 68 (T): HA 5.041 5.041 4.339 0.702 RESID 68 (T): C 173.425 173.425 175.652 -2.227 RESID 68 (T): CA 58.436 58.436 61.057 -2.621 RESID 68 (T): CB 73.683 73.683 70.031 3.651 RESID 68 (T): H 8.308 8.308 7.425 0.883 RESID 69 (V): N 120.740 120.740 120.788 -0.048 RESID 69 (V): HA 3.456 3.456 3.835 -0.379 RESID 69 (V): C 176.481 176.481 177.572 -1.091 RESID 69 (V): CA 67.506 67.506 66.127 1.379 RESID 69 (V): CB 31.255 31.255 30.573 0.682 RESID 69 (V): H 7.685 7.685 8.211 -0.526 RESID 70 (S): N 114.441 114.441 115.271 -0.830 RESID 70 (S): HA 4.094 4.094 4.294 -0.200 RESID 70 (S): C 174.461 174.461 175.932 -1.471 RESID 70 (S): CA 61.222 61.222 61.229 -0.007 RESID 70 (S): CB 62.761 62.761 63.047 -0.286 RESID 70 (S): H 8.866 8.866 8.455 0.411 RESID 71 (D): N 121.065 121.065 122.802 -1.737 RESID 71 (D): HA 4.434 4.434 4.593 -0.159 RESID 71 (D): C 177.272 177.272 178.288 -1.016 RESID 71 (D): CA 57.801 57.801 57.386 0.415 RESID 71 (D): CB 41.976 41.976 40.619 1.357 RESID 71 (D): H 8.094 8.094 7.940 0.154 RESID 72 (V): N 120.351 120.351 120.586 -0.235 RESID 72 (V): HA 3.706 3.706 3.792 -0.086 RESID 72 (V): C 174.409 174.409 176.965 -2.556 RESID 72 (V): CA 66.232 66.232 66.130 0.102 RESID 72 (V): CB 31.733 31.733 32.172 -0.439 RESID 72 (V): H 7.714 7.714 8.412 -0.698 RESID 73 (I): N 120.114 120.114 117.811 2.303 RESID 73 (I): HA 3.365 3.365 3.962 -0.597 RESID 73 (I): C 175.111 175.111 177.763 -2.652 RESID 73 (I): CA 66.114 66.114 62.567 3.547 RESID 73 (I): CB 38.264 38.264 36.647 1.617 RESID 73 (I): H 7.710 7.710 7.514 0.196 RESID 74 (K): N 118.158 118.158 121.320 -3.162 RESID 74 (K): HA 3.863 3.863 4.115 -0.252 RESID 74 (K): C 175.814 175.814 178.806 -2.992 RESID 74 (K): CA 59.868 59.868 58.949 0.919 RESID 74 (K): CB 32.727 32.727 32.677 0.050 RESID 74 (K): H 8.422 8.422 7.551 0.871 RESID 75 (Y): N 119.834 119.834 120.673 -0.839 RESID 75 (Y): HA 3.959 3.959 4.372 -0.413 RESID 75 (Y): C 176.122 176.122 177.377 -1.255 RESID 75 (Y): CA 62.025 62.025 61.491 0.534 RESID 75 (Y): CB 38.891 38.891 39.357 -0.466 RESID 75 (Y): H 7.701 7.701 8.315 -0.614 RESID 76 (I): N 117.609 117.609 118.632 -1.023 RESID 76 (I): HA 3.255 3.255 3.429 -0.174 RESID 76 (I): C 176.730 176.730 177.671 -0.941 RESID 76 (I): CA 65.383 65.383 65.308 0.076 RESID 76 (I): CB 38.797 38.797 37.253 1.544 RESID 76 (I): H 8.032 8.032 7.970 0.062 RESID 77 (K): N 117.750 117.750 120.517 -2.767 RESID 77 (K): HA 3.804 3.804 3.931 -0.127 RESID 77 (K): C 177.793 177.793 178.312 -0.519 RESID 77 (K): CA 60.288 60.288 59.420 0.868 RESID 77 (K): CB 32.504 32.504 31.952 0.552 RESID 77 (K): H 8.353 8.353 7.783 0.570 RESID 78 (E): N 117.517 117.517 116.507 1.010 RESID 78 (E): HA 4.048 4.048 4.048 -0.000 RESID 78 (E): C 175.974 175.974 177.846 -1.872 RESID 78 (E): CA 58.352 58.352 58.348 0.004 RESID 78 (E): CB 29.598 29.598 29.457 0.141 RESID 78 (E): H 8.057 8.057 7.763 0.294 RESID 79 (R): N 117.613 117.613 118.211 -0.598 RESID 79 (R): HA 4.271 4.271 4.020 0.251 RESID 79 (R): C 174.583 174.583 176.946 -2.363 RESID 79 (R): CA 55.965 55.965 56.278 -0.313 RESID 79 (R): CB 30.171 30.171 30.563 -0.392 RESID 79 (R): H 7.544 7.544 7.562 -0.018 RESID 80 (Q): N 119.495 119.495 119.317 0.178 RESID 80 (Q): HA 4.400 4.400 4.154 0.246 RESID 80 (Q): C 173.178 173.178 175.252 -2.074 RESID 80 (Q): CA 56.114 56.114 55.955 0.159 RESID 80 (Q): CB 29.391 29.391 27.582 1.809 RESID 80 (Q): H 7.675 7.675 7.714 -0.039 N HA C CA CB H RESID 5 (D): 2.486 0.181 -3.243 -2.592 0.990 -0.170 RESID 6 (K): 5.099 -0.028 -1.823 0.766 0.189 0.512 RESID 7 (I): 1.922 0.211 -2.801 -1.012 -0.385 -0.051 RESID 8 (E): 0.868 -0.419 -2.600 1.119 0.376 0.223 RESID 9 (Q): -1.831 -0.522 -0.842 1.802 -0.862 0.440 RESID 10 (K): -0.168 -0.119 -1.712 0.765 -1.286 -0.014 RESID 11 (V): -3.102 -0.177 -0.777 1.758 -1.011 0.750 RESID 12 (I): 0.860 -0.257 -2.051 3.503 -0.673 0.543 RESID 13 (E): 0.387 -0.187 -0.780 1.503 0.167 -0.132 RESID 14 (M): 0.655 -0.008 -1.258 1.170 1.288 1.214 RESID 15 (V): 2.109 -0.093 -2.516 0.824 0.266 0.669 RESID 16 (A): 0.278 -0.650 -0.286 1.689 -0.506 0.771 RESID 17 (E): -1.058 -0.211 -0.117 2.034 0.128 0.052 RESID 18 (K): -2.168 0.090 -0.759 -1.429 -1.511 0.681 RESID 19 (L): -5.073 0.209 -1.085 1.084 -0.452 0.920 RESID 20 (N): 0.303 -0.010 -1.937 0.100 -0.557 -0.409 RESID 21 (K): -2.634 0.353 -3.049 -2.189 2.739 1.135 RESID 22 (D): -5.850 0.008 -2.395 -1.066 -0.586 -0.542 RESID 23 (K): 1.436 -0.329 -1.453 1.065 0.025 0.092 RESID 24 (A): -1.536 -0.187 -0.669 1.113 -0.312 0.618 RESID 25 (I): -6.526 0.213 -2.421 -1.105 -1.447 -0.206 RESID 26 (I): 0.023 0.002 -3.144 -0.249 1.404 -0.236 RESID 27 (T): -1.870 0.176 -0.956 -1.114 1.059 0.959 RESID 28 (T): -2.109 -0.321 -3.015 -0.054 -1.309 0.383 RESID 29 (D): -2.704 -0.016 -1.020 0.814 1.766 -0.538 RESID 30 (S): 1.105 -0.122 -4.251 2.333 0.083 0.229 RESID 31 (R): -4.808 0.472 0.280 0.123 1.815 1.948 RESID 32 (F): 5.078 -0.213 -3.959 2.489 0.278 0.747 RESID 33 (I): -3.261 0.236 0.634 0.276 -0.842 1.067 RESID 34 (E): -1.569 -0.328 -3.410 3.830 -0.392 1.546 RESID 35 (D): -8.500 0.629 -3.073 -1.163 0.587 -0.927 RESID 36 (L): -2.503 -0.074 -3.538 -0.304 -1.176 -0.149 RESID 37 (K): -1.779 0.135 -0.706 -0.809 -0.623 -0.186 RESID 38 (A): -0.633 0.263 -1.766 -0.744 1.359 0.758 RESID 39 (D): -2.063 0.225 -1.631 -1.930 0.795 0.704 RESID 40 (S): 1.687 -0.036 -2.622 -0.630 1.855 0.434 RESID 41 (L): 6.968 -0.068 -2.203 0.405 0.001 0.169 RESID 42 (D): 1.783 -0.075 -1.317 0.276 0.435 -0.392 RESID 43 (T): -2.754 -0.506 ----- 1.323 0.285 0.239 RESID 44 (V): ----- 0.008 -1.213 0.210 1.088 ----- RESID 45 (E): -0.578 -0.124 -0.718 0.860 -0.604 0.324 RESID 46 (L): 1.700 0.039 -3.850 0.424 -0.730 0.227 RESID 47 (M): 3.127 -0.026 -1.551 0.090 -0.999 0.219 RESID 48 (M): -4.037 -0.215 -1.501 1.828 0.912 0.561 RESID 49 (A): -0.572 0.115 -0.168 0.042 0.048 -0.443 RESID 50 (I): 5.852 -0.285 -2.585 2.683 -0.147 0.903 RESID 51 (E): -0.394 -0.371 -0.995 0.939 0.050 0.133 RESID 52 (V): 0.765 -0.208 -0.570 0.451 0.987 0.145 RESID 53 (E): -0.508 -0.285 -2.111 0.801 0.230 0.259 RESID 54 (Y): -6.474 0.069 -2.921 0.298 -0.265 0.406 RESID 55 (G): 5.091 ----- -0.971 2.203 ----- -0.085 RESID 56 (I): -1.881 0.050 -2.358 0.215 1.646 0.249 RESID 57 (D): -0.886 -0.057 -0.659 -0.545 -0.839 -0.058 RESID 58 (I): 4.324 -0.038 -3.412 0.686 -2.358 1.508 RESID 59 (P): ----- -0.110 -1.550 0.494 -0.097 ----- RESID 60 (D): 2.667 -0.020 -2.229 0.611 -0.229 0.166 RESID 61 (D): -4.031 -0.087 -1.394 -0.299 -0.593 0.184 RESID 62 (E): 1.802 -0.155 0.215 2.353 0.263 -0.492 RESID 63 (A): -0.845 -0.379 -0.362 0.479 -0.348 0.908 RESID 64 (T): 1.214 -0.315 -2.098 2.499 0.617 -0.454 RESID 65 (K): -1.833 -0.265 -0.394 1.437 -0.703 -0.598 RESID 66 (I): 9.345 -0.657 -2.391 2.577 -1.070 0.158 RESID 67 (K): 5.345 0.506 -0.740 -2.470 2.927 1.320 RESID 68 (T): 0.684 0.702 -2.227 -2.621 3.651 0.883 RESID 69 (V): -0.048 -0.379 -1.091 1.379 0.682 -0.526 RESID 70 (S): -0.830 -0.200 -1.471 -0.007 -0.286 0.411 RESID 71 (D): -1.737 -0.159 -1.016 0.415 1.357 0.154 RESID 72 (V): -0.235 -0.086 -2.556 0.102 -0.439 -0.698 RESID 73 (I): 2.303 -0.597 -2.652 3.547 1.617 0.196 RESID 74 (K): -3.162 -0.252 -2.992 0.919 0.050 0.871 RESID 75 (Y): -0.839 -0.413 -1.255 0.534 -0.466 -0.614 RESID 76 (I): -1.023 -0.174 -0.941 0.076 1.544 0.062 RESID 77 (K): -2.767 -0.127 -0.519 0.868 0.552 0.570 RESID 78 (E): 1.010 -0.000 -1.872 0.004 0.141 0.294 RESID 79 (R): -0.598 0.251 -2.363 -0.313 -0.392 -0.018 RESID 80 (Q): 0.178 0.246 -2.074 0.159 1.809 -0.039 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 74 Average Difference: 0.261 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 78 Average Difference: 0.061 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.080 ppm Count: 76 Average Difference: 1.761 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 77 Average Difference: -0.474 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 76 Average Difference: -0.191 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 74 Average Difference: -0.283 +/- 0.576 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.016 0.183 RESID 4 (T): C 172.396 172.396 175.952 -3.556 RESID 4 (T): CA 62.877 62.877 66.141 -3.264 RESID 4 (T): CB 69.501 69.501 69.095 0.406 RESID 5 (D): N 123.982 123.982 120.889 3.093 RESID 5 (D): HA 4.560 4.560 4.341 0.218 RESID 5 (D): C 174.716 174.716 177.550 -2.834 RESID 5 (D): CA 54.733 54.733 57.133 -2.400 RESID 5 (D): CB 41.451 41.451 40.693 0.758 RESID 5 (D): H 8.457 8.457 8.608 -0.151 RESID 6 (K): N 122.949 122.949 118.488 4.461 RESID 6 (K): HA 4.141 4.141 4.129 0.012 RESID 6 (K): C 177.076 177.076 178.911 -1.835 RESID 6 (K): CA 58.725 58.725 58.364 0.361 RESID 6 (K): CB 32.481 32.481 32.421 0.060 RESID 6 (K): H 8.421 8.421 7.614 0.807 RESID 7 (I): N 121.024 121.024 119.239 1.785 RESID 7 (I): HA 4.036 4.036 3.698 0.338 RESID 7 (I): C 174.780 174.780 177.317 -2.537 RESID 7 (I): CA 64.418 64.418 65.083 -0.665 RESID 7 (I): CB 37.541 37.541 37.678 -0.137 RESID 7 (I): H 8.055 8.055 7.898 0.157 RESID 8 (E): N 119.901 119.901 118.615 1.286 RESID 8 (E): HA 3.620 3.620 3.946 -0.326 RESID 8 (E): C 175.403 175.403 177.948 -2.545 RESID 8 (E): CA 60.226 60.226 59.422 0.804 RESID 8 (E): CB 29.793 29.793 29.263 0.530 RESID 8 (E): H 8.178 8.178 8.254 -0.076 RESID 9 (Q): N 114.019 114.019 116.186 -2.167 RESID 9 (Q): HA 3.887 3.887 4.363 -0.476 RESID 9 (Q): C 176.383 176.383 178.084 -1.701 RESID 9 (Q): CA 59.031 59.031 56.635 2.396 RESID 9 (Q): CB 28.829 28.829 29.218 -0.389 RESID 9 (Q): H 7.923 7.923 7.604 0.319 RESID 10 (K): N 119.999 119.999 122.170 -2.171 RESID 10 (K): HA 4.182 4.182 4.099 0.083 RESID 10 (K): C 176.671 176.671 178.409 -1.738 RESID 10 (K): CA 58.067 58.067 58.776 -0.709 RESID 10 (K): CB 31.522 31.522 32.025 -0.503 RESID 10 (K): H 7.783 7.783 7.904 -0.121 RESID 11 (V): N 119.291 119.291 121.234 -1.943 RESID 11 (V): HA 3.602 3.602 3.724 -0.122 RESID 11 (V): C 176.092 176.092 176.689 -0.597 RESID 11 (V): CA 67.715 67.715 66.104 1.611 RESID 11 (V): CB 30.791 30.791 31.897 -1.106 RESID 11 (V): H 8.928 8.928 7.973 0.955 RESID 12 (I): N 119.163 119.163 118.907 0.256 RESID 12 (I): HA 3.413 3.413 3.716 -0.303 RESID 12 (I): C 175.417 175.417 177.336 -1.919 RESID 12 (I): CA 68.032 68.032 64.617 3.415 RESID 12 (I): CB 37.135 37.135 37.832 -0.697 RESID 12 (I): H 8.255 8.255 7.431 0.824 RESID 13 (E): N 118.515 118.515 118.400 0.115 RESID 13 (E): HA 3.868 3.868 4.098 -0.230 RESID 13 (E): C 177.514 177.514 177.702 -0.188 RESID 13 (E): CA 60.145 60.145 58.774 1.371 RESID 13 (E): CB 29.487 29.487 29.456 0.031 RESID 13 (E): H 7.821 7.821 7.893 -0.072 RESID 14 (M): N 120.174 120.174 118.051 2.123 RESID 14 (M): HA 4.168 4.168 4.209 -0.041 RESID 14 (M): C 176.631 176.631 177.715 -1.084 RESID 14 (M): CA 59.409 59.409 58.119 1.290 RESID 14 (M): CB 33.931 33.931 33.184 0.747 RESID 14 (M): H 8.610 8.610 7.335 1.275 RESID 15 (V): N 120.579 120.579 118.655 1.924 RESID 15 (V): HA 3.441 3.441 3.592 -0.151 RESID 15 (V): C 175.086 175.086 177.891 -2.805 RESID 15 (V): CA 67.096 67.096 66.757 0.339 RESID 15 (V): CB 31.481 31.481 30.789 0.692 RESID 15 (V): H 8.975 8.975 8.582 0.393 RESID 16 (A): N 121.102 121.102 121.150 -0.048 RESID 16 (A): HA 3.778 3.778 4.456 -0.678 RESID 16 (A): C 178.027 178.027 178.504 -0.477 RESID 16 (A): CA 55.944 55.944 54.358 1.586 RESID 16 (A): CB 18.234 18.234 18.738 -0.505 RESID 16 (A): H 8.387 8.387 7.632 0.755 RESID 17 (E): N 115.683 115.683 117.423 -1.740 RESID 17 (E): HA 4.102 4.102 4.357 -0.255 RESID 17 (E): C 177.810 177.810 177.882 -0.072 RESID 17 (E): CA 59.241 59.241 57.241 2.000 RESID 17 (E): CB 30.175 30.175 30.025 0.150 RESID 17 (E): H 8.043 8.043 8.003 0.040 RESID 18 (K): N 116.582 116.582 118.899 -2.317 RESID 18 (K): HA 4.186 4.186 4.159 0.027 RESID 18 (K): C 175.949 175.949 176.840 -0.891 RESID 18 (K): CA 57.029 57.029 58.915 -1.886 RESID 18 (K): CB 31.479 31.479 32.994 -1.515 RESID 18 (K): H 8.669 8.669 8.013 0.656 RESID 19 (L): N 113.633 113.633 118.185 -4.552 RESID 19 (L): HA 4.491 4.491 4.244 0.247 RESID 19 (L): C 174.261 174.261 175.233 -0.972 RESID 19 (L): CA 54.230 54.230 53.127 1.103 RESID 19 (L): CB 40.477 40.477 41.121 -0.644 RESID 19 (L): H 8.226 8.226 7.294 0.932 RESID 20 (N): N 117.866 117.866 118.111 -0.245 RESID 20 (N): HA 4.416 4.416 4.448 -0.032 RESID 20 (N): C 172.278 172.278 174.066 -1.788 RESID 20 (N): CA 54.058 54.058 54.147 -0.089 RESID 20 (N): CB 36.788 36.788 37.481 -0.693 RESID 20 (N): H 7.616 7.616 8.033 -0.417 RESID 21 (K): N 117.035 117.035 119.781 -2.746 RESID 21 (K): HA 4.717 4.717 4.400 0.317 RESID 21 (K): C 173.009 173.009 175.982 -2.973 RESID 21 (K): CA 52.589 52.589 55.350 -2.761 RESID 21 (K): CB 36.114 36.114 33.660 2.454 RESID 21 (K): H 8.473 8.473 7.279 1.194 RESID 22 (D): N 120.954 120.954 126.177 -5.223 RESID 22 (D): HA 4.422 4.422 4.426 -0.004 RESID 22 (D): C 175.257 175.257 177.700 -2.443 RESID 22 (D): CA 54.220 54.220 54.754 -0.534 RESID 22 (D): CB 41.895 41.895 42.465 -0.570 RESID 22 (D): H 8.261 8.261 8.831 -0.570 RESID 23 (K): N 125.865 125.865 124.481 1.384 RESID 23 (K): HA 3.742 3.742 4.053 -0.311 RESID 23 (K): C 175.599 175.599 176.770 -1.171 RESID 23 (K): CA 59.607 59.607 58.652 0.955 RESID 23 (K): CB 32.184 32.184 32.114 0.070 RESID 23 (K): H 8.697 8.697 8.635 0.062 RESID 24 (A): N 118.731 118.731 120.234 -1.503 RESID 24 (A): HA 4.110 4.110 4.318 -0.208 RESID 24 (A): C 177.449 177.449 177.770 -0.321 RESID 24 (A): CA 54.192 54.192 52.787 1.405 RESID 24 (A): CB 19.018 19.018 19.094 -0.076 RESID 24 (A): H 8.509 8.509 8.003 0.506 RESID 25 (I): N 110.020 110.020 116.327 -6.307 RESID 25 (I): HA 4.406 4.406 4.263 0.143 RESID 25 (I): C 173.524 173.524 175.565 -2.041 RESID 25 (I): CA 60.373 60.373 61.521 -1.148 RESID 25 (I): CB 38.423 38.423 39.963 -1.540 RESID 25 (I): H 7.562 7.562 7.787 -0.225 RESID 26 (I): N 122.932 122.932 122.618 0.314 RESID 26 (I): HA 3.961 3.961 3.998 -0.037 RESID 26 (I): C 172.610 172.610 176.132 -3.522 RESID 26 (I): CA 61.520 61.520 62.021 -0.501 RESID 26 (I): CB 37.367 37.367 35.705 1.662 RESID 26 (I): H 7.377 7.377 7.588 -0.211 RESID 27 (T): N 116.747 116.747 119.037 -2.290 RESID 27 (T): HA 4.857 4.857 4.696 0.161 RESID 27 (T): C 174.186 174.186 174.640 -0.454 RESID 27 (T): CA 58.917 58.917 60.380 -1.463 RESID 27 (T): CB 72.257 72.257 70.658 1.599 RESID 27 (T): H 8.549 8.549 7.789 0.760 RESID 28 (T): N 110.578 110.578 107.800 2.778 RESID 28 (T): HA 3.743 3.743 4.250 -0.507 RESID 28 (T): C 172.642 172.642 175.343 -2.701 RESID 28 (T): CA 65.306 65.306 63.664 1.642 RESID 28 (T): CB 67.621 67.621 69.595 -1.974 RESID 28 (T): H 8.817 8.817 8.188 0.629 RESID 29 (D): N 117.036 117.036 120.679 -3.643 RESID 29 (D): HA 4.719 4.719 4.632 0.087 RESID 29 (D): C 174.246 174.246 176.501 -2.255 RESID 29 (D): CA 54.208 54.208 54.780 -0.572 RESID 29 (D): CB 41.567 41.567 40.568 0.999 RESID 29 (D): H 7.777 7.777 8.200 -0.423 RESID 30 (S): N 117.171 117.171 114.476 2.695 RESID 30 (S): HA 4.063 4.063 4.159 -0.096 RESID 30 (S): C 171.138 171.138 174.161 -3.023 RESID 30 (S): CA 61.581 61.581 59.784 1.797 RESID 30 (S): CB 63.349 63.349 62.068 1.281 RESID 30 (S): H 7.619 7.619 7.890 -0.271 RESID 31 (R): N 124.648 124.648 120.999 3.649 RESID 31 (R): HA 4.644 4.644 4.251 0.393 RESID 31 (R): C 176.660 176.660 176.303 0.357 RESID 31 (R): CA 54.323 54.323 54.066 0.257 RESID 31 (R): CB 30.539 30.539 29.628 0.911 RESID 31 (R): H 10.379 10.379 8.030 2.349 RESID 32 (F): N 124.068 124.068 118.047 6.021 RESID 32 (F): HA 3.964 3.964 4.224 -0.260 RESID 32 (F): C 173.376 173.376 177.457 -4.081 RESID 32 (F): CA 62.578 62.578 59.871 2.707 RESID 32 (F): CB 38.147 38.147 37.655 0.492 RESID 32 (F): H 7.833 7.833 7.564 0.269 RESID 33 (I): N 116.395 116.395 120.206 -3.811 RESID 33 (I): HA 4.044 4.044 3.776 0.268 RESID 33 (I): C 178.005 178.005 176.860 1.145 RESID 33 (I): CA 64.293 64.293 63.627 0.666 RESID 33 (I): CB 36.905 36.905 37.885 -0.980 RESID 33 (I): H 8.696 8.696 7.523 1.173 RESID 34 (E): N 117.346 117.346 118.718 -1.372 RESID 34 (E): HA 3.859 3.859 4.147 -0.288 RESID 34 (E): C 175.723 175.723 178.375 -2.652 RESID 34 (E): CA 62.485 62.485 58.887 3.598 RESID 34 (E): CB 29.032 29.032 29.521 -0.489 RESID 34 (E): H 9.408 9.408 7.653 1.755 RESID 35 (D): N 112.053 112.053 119.367 -7.314 RESID 35 (D): HA 5.026 5.026 4.397 0.629 RESID 35 (D): C 175.237 175.237 177.929 -2.692 RESID 35 (D): CA 55.996 55.996 56.579 -0.583 RESID 35 (D): CB 41.508 41.508 41.147 0.361 RESID 35 (D): H 7.527 7.527 8.177 -0.650 RESID 36 (L): N 115.898 115.898 118.427 -2.529 RESID 36 (L): HA 4.274 4.274 4.344 -0.070 RESID 36 (L): C 172.955 172.955 176.655 -3.700 RESID 36 (L): CA 54.739 54.739 55.033 -0.294 RESID 36 (L): CB 40.891 40.891 42.484 -1.593 RESID 36 (L): H 7.648 7.648 7.715 -0.067 RESID 37 (K): N 114.307 114.307 117.019 -2.712 RESID 37 (K): HA 4.207 4.207 4.096 0.111 RESID 37 (K): C 174.539 174.539 175.390 -0.851 RESID 37 (K): CA 55.942 55.942 56.795 -0.853 RESID 37 (K): CB 28.513 28.513 29.942 -1.429 RESID 37 (K): H 7.247 7.247 7.372 -0.125 RESID 38 (A): N 121.453 121.453 122.258 -0.805 RESID 38 (A): HA 4.392 4.392 4.183 0.209 RESID 38 (A): C 175.605 175.605 176.848 -1.243 RESID 38 (A): CA 52.008 52.008 52.927 -0.919 RESID 38 (A): CB 20.568 20.568 19.865 0.703 RESID 38 (A): H 8.442 8.442 7.677 0.765 RESID 39 (D): N 123.391 123.391 120.868 2.523 RESID 39 (D): HA 4.782 4.782 4.720 0.062 RESID 39 (D): C 175.798 175.798 177.566 -1.768 RESID 39 (D): CA 52.823 52.823 53.922 -1.099 RESID 39 (D): CB 42.613 42.613 42.668 -0.055 RESID 39 (D): H 9.038 9.038 8.444 0.594 RESID 40 (S): N 116.961 116.961 116.287 0.674 RESID 40 (S): HA 4.226 4.226 4.349 -0.123 RESID 40 (S): C 174.197 174.197 176.443 -2.246 RESID 40 (S): CA 60.234 60.234 61.371 -1.137 RESID 40 (S): CB 65.619 65.619 63.742 1.877 RESID 40 (S): H 8.936 8.936 8.562 0.374 RESID 41 (L): N 124.152 124.152 116.706 7.446 RESID 41 (L): HA 4.187 4.187 4.486 -0.299 RESID 41 (L): C 175.316 175.316 177.358 -2.042 RESID 41 (L): CA 57.873 57.873 57.217 0.656 RESID 41 (L): CB 41.085 41.085 41.410 -0.325 RESID 41 (L): H 8.279 8.279 7.904 0.375 RESID 42 (D): N 120.193 120.193 118.813 1.380 RESID 42 (D): HA 4.415 4.415 4.593 -0.178 RESID 42 (D): C 176.858 176.858 178.394 -1.536 RESID 42 (D): CA 57.144 57.144 57.196 -0.052 RESID 42 (D): CB 40.895 40.895 40.431 0.464 RESID 42 (D): H 8.002 8.002 8.398 -0.396 RESID 43 (T): N 112.919 112.919 115.106 -2.187 RESID 43 (T): HA 3.554 3.554 4.005 -0.451 RESID 43 (T): CA 66.658 66.658 66.162 0.496 RESID 43 (T): CB 68.423 68.423 68.221 0.202 RESID 43 (T): H 7.939 7.939 7.610 0.329 RESID 44 (V): HA 3.645 3.645 3.591 0.054 RESID 44 (V): C 176.576 176.576 177.804 -1.228 RESID 44 (V): CA 66.873 66.873 67.042 -0.169 RESID 44 (V): CB 31.658 31.658 31.313 0.345 RESID 45 (E): N 119.120 119.120 119.624 -0.504 RESID 45 (E): HA 4.060 4.060 4.154 -0.094 RESID 45 (E): C 178.332 178.332 178.906 -0.574 RESID 45 (E): CA 59.618 59.618 58.763 0.855 RESID 45 (E): CB 29.229 29.229 29.773 -0.544 RESID 45 (E): H 7.867 7.867 7.551 0.316 RESID 46 (L): N 121.527 121.527 119.334 2.193 RESID 46 (L): HA 3.997 3.997 4.051 -0.054 RESID 46 (L): C 175.472 175.472 179.371 -3.899 RESID 46 (L): CA 58.391 58.391 57.776 0.615 RESID 46 (L): CB 41.312 41.312 41.977 -0.665 RESID 46 (L): H 8.200 8.200 7.984 0.216 RESID 47 (M): N 117.675 117.675 115.163 2.512 RESID 47 (M): HA 4.141 4.141 4.163 -0.022 RESID 47 (M): C 177.030 177.030 178.114 -1.084 RESID 47 (M): CA 57.924 57.924 57.718 0.206 RESID 47 (M): CB 31.672 31.672 32.812 -1.140 RESID 47 (M): H 8.330 8.330 8.249 0.081 RESID 48 (M): N 117.614 117.614 121.225 -3.611 RESID 48 (M): HA 4.343 4.343 4.126 0.217 RESID 48 (M): C 176.562 176.562 177.313 -0.751 RESID 48 (M): CA 58.942 58.942 57.952 0.990 RESID 48 (M): CB 32.951 32.951 31.937 1.014 RESID 48 (M): H 8.148 8.148 7.653 0.495 RESID 49 (A): N 121.729 121.729 121.598 0.131 RESID 49 (A): HA 4.220 4.220 4.105 0.115 RESID 49 (A): C 179.111 179.111 179.732 -0.621 RESID 49 (A): CA 54.902 54.902 54.737 0.165 RESID 49 (A): CB 17.956 17.956 17.942 0.014 RESID 49 (A): H 7.890 7.890 7.818 0.072 RESID 50 (I): N 122.294 122.294 116.522 5.772 RESID 50 (I): HA 3.716 3.716 4.094 -0.378 RESID 50 (I): C 175.507 175.507 177.669 -2.162 RESID 50 (I): CA 64.908 64.908 62.477 2.431 RESID 50 (I): CB 36.664 36.664 36.812 -0.148 RESID 50 (I): H 8.428 8.428 8.217 0.211 RESID 51 (E): N 120.060 120.060 120.242 -0.182 RESID 51 (E): HA 4.059 4.059 4.384 -0.325 RESID 51 (E): C 178.398 178.398 179.452 -1.054 RESID 51 (E): CA 60.419 60.419 58.249 2.170 RESID 51 (E): CB 30.212 30.212 29.762 0.450 RESID 51 (E): H 8.281 8.281 8.075 0.206 RESID 52 (V): N 117.342 117.342 116.487 0.855 RESID 52 (V): HA 3.725 3.725 3.946 -0.221 RESID 52 (V): C 176.701 176.701 177.328 -0.627 RESID 52 (V): CA 65.682 65.682 65.377 0.305 RESID 52 (V): CB 32.278 32.278 31.263 1.015 RESID 52 (V): H 7.714 7.714 7.647 0.067 RESID 53 (E): N 120.657 120.657 120.574 0.083 RESID 53 (E): HA 3.876 3.876 4.152 -0.276 RESID 53 (E): C 175.734 175.734 178.338 -2.604 RESID 53 (E): CA 58.823 58.823 57.979 0.844 RESID 53 (E): CB 29.817 29.817 29.687 0.130 RESID 53 (E): H 8.191 8.191 7.906 0.285 RESID 54 (Y): N 111.170 111.170 117.972 -6.802 RESID 54 (Y): HA 4.483 4.483 4.386 0.097 RESID 54 (Y): C 174.031 174.031 177.187 -3.156 RESID 54 (Y): CA 59.478 59.478 60.027 -0.549 RESID 54 (Y): CB 39.373 39.373 39.520 -0.147 RESID 54 (Y): H 8.106 8.106 7.726 0.380 RESID 55 (G): N 112.483 112.483 107.633 4.850 RESID 55 (G): C 172.863 172.863 174.355 -1.492 RESID 55 (G): CA 47.593 47.593 45.606 1.987 RESID 55 (G): H 8.047 8.047 8.059 -0.012 RESID 56 (I): N 112.002 112.002 113.374 -1.372 RESID 56 (I): HA 4.692 4.692 4.646 0.046 RESID 56 (I): C 171.179 171.179 173.609 -2.430 RESID 56 (I): CA 58.776 58.776 58.227 0.549 RESID 56 (I): CB 42.063 42.063 39.942 2.121 RESID 56 (I): H 7.491 7.491 7.217 0.274 RESID 57 (D): N 119.662 119.662 119.707 -0.045 RESID 57 (D): HA 4.940 4.940 5.062 -0.122 RESID 57 (D): C 174.016 174.016 175.000 -0.984 RESID 57 (D): CA 52.946 52.946 53.853 -0.907 RESID 57 (D): CB 43.115 43.115 43.491 -0.376 RESID 57 (D): H 8.314 8.314 8.267 0.047 RESID 58 (I): N 125.903 125.903 123.185 2.718 RESID 58 (I): HA 4.360 4.360 4.476 -0.116 RESID 58 (I): C 170.591 170.591 173.734 -3.143 RESID 58 (I): CA 59.354 59.354 58.807 0.547 RESID 58 (I): CB 37.984 37.984 40.466 -2.482 RESID 58 (I): H 9.901 9.901 8.063 1.838 RESID 59 (P): HA 4.536 4.536 4.580 -0.044 RESID 59 (P): C 175.502 175.502 177.129 -1.627 RESID 59 (P): CA 62.523 62.523 62.222 0.301 RESID 59 (P): CB 32.790 32.790 32.635 0.156 RESID 60 (D): N 122.930 122.930 120.283 2.647 RESID 60 (D): HA 4.233 4.233 4.249 -0.016 RESID 60 (D): C 175.742 175.742 178.234 -2.492 RESID 60 (D): CA 57.966 57.966 57.262 0.704 RESID 60 (D): CB 40.410 40.410 40.259 0.151 RESID 60 (D): H 8.880 8.880 8.664 0.216 RESID 61 (D): N 115.336 115.336 117.945 -2.609 RESID 61 (D): HA 4.342 4.342 4.401 -0.059 RESID 61 (D): C 176.158 176.158 177.260 -1.102 RESID 61 (D): CA 56.199 56.199 56.682 -0.483 RESID 61 (D): CB 39.990 39.990 40.215 -0.225 RESID 61 (D): H 8.736 8.736 8.776 -0.040 RESID 62 (E): N 118.044 118.044 116.166 1.878 RESID 62 (E): HA 4.237 4.237 4.485 -0.248 RESID 62 (E): C 177.114 177.114 176.476 0.638 RESID 62 (E): CA 57.354 57.354 54.871 2.483 RESID 62 (E): CB 29.151 29.151 28.889 0.262 RESID 62 (E): H 7.419 7.419 7.920 -0.501 RESID 63 (A): N 123.014 123.014 123.198 -0.184 RESID 63 (A): HA 3.708 3.708 4.141 -0.433 RESID 63 (A): C 177.936 177.936 177.319 0.617 RESID 63 (A): CA 55.400 55.400 54.639 0.761 RESID 63 (A): CB 18.245 18.245 18.763 -0.518 RESID 63 (A): H 8.338 8.338 7.789 0.549 RESID 64 (T): N 107.396 107.396 106.825 0.571 RESID 64 (T): HA 4.038 4.038 4.418 -0.380 RESID 64 (T): C 173.058 173.058 174.998 -1.940 RESID 64 (T): CA 64.120 64.120 62.092 2.028 RESID 64 (T): CB 69.241 69.241 68.401 0.840 RESID 64 (T): H 7.534 7.534 7.857 -0.323 RESID 65 (K): N 118.248 118.248 120.323 -2.075 RESID 65 (K): HA 4.233 4.233 4.593 -0.360 RESID 65 (K): C 174.655 174.655 174.644 0.011 RESID 65 (K): CA 56.591 56.591 55.523 1.068 RESID 65 (K): CB 33.090 33.090 34.187 -1.097 RESID 65 (K): H 7.201 7.201 7.553 -0.352 RESID 66 (I): N 121.918 121.918 112.470 9.448 RESID 66 (I): HA 3.872 3.872 4.565 -0.693 RESID 66 (I): C 172.490 172.490 175.142 -2.652 RESID 66 (I): CA 62.250 62.250 59.678 2.572 RESID 66 (I): CB 37.132 37.132 38.307 -1.175 RESID 66 (I): H 7.323 7.323 7.230 0.093 RESID 67 (K): N 126.438 126.438 121.498 4.940 RESID 67 (K): HA 4.787 4.787 4.265 0.522 RESID 67 (K): C 176.156 176.156 176.326 -0.170 RESID 67 (K): CA 56.078 56.078 58.734 -2.656 RESID 67 (K): CB 35.435 35.435 32.322 3.113 RESID 67 (K): H 9.625 9.625 8.380 1.245 RESID 68 (T): N 111.201 111.201 109.790 1.411 RESID 68 (T): HA 5.041 5.041 4.382 0.659 RESID 68 (T): C 173.425 173.425 175.639 -2.214 RESID 68 (T): CA 58.436 58.436 60.595 -2.159 RESID 68 (T): CB 73.683 73.683 69.548 4.135 RESID 68 (T): H 8.308 8.308 7.516 0.792 RESID 69 (V): N 120.740 120.740 121.054 -0.314 RESID 69 (V): HA 3.456 3.456 3.803 -0.347 RESID 69 (V): C 176.481 176.481 177.623 -1.142 RESID 69 (V): CA 67.506 67.506 66.374 1.132 RESID 69 (V): CB 31.255 31.255 30.864 0.390 RESID 69 (V): H 7.685 7.685 8.543 -0.858 RESID 70 (S): N 114.441 114.441 115.489 -1.048 RESID 70 (S): HA 4.094 4.094 4.279 -0.185 RESID 70 (S): C 174.461 174.461 175.999 -1.538 RESID 70 (S): CA 61.222 61.222 61.218 0.004 RESID 70 (S): CB 62.761 62.761 62.976 -0.215 RESID 70 (S): H 8.866 8.866 8.210 0.656 RESID 71 (D): N 121.065 121.065 122.373 -1.308 RESID 71 (D): HA 4.434 4.434 4.591 -0.157 RESID 71 (D): C 177.272 177.272 178.319 -1.047 RESID 71 (D): CA 57.801 57.801 57.316 0.485 RESID 71 (D): CB 41.976 41.976 40.502 1.474 RESID 71 (D): H 8.094 8.094 7.916 0.178 RESID 72 (V): N 120.351 120.351 120.777 -0.426 RESID 72 (V): HA 3.706 3.706 3.827 -0.121 RESID 72 (V): C 174.409 174.409 176.932 -2.523 RESID 72 (V): CA 66.232 66.232 65.925 0.307 RESID 72 (V): CB 31.733 31.733 31.740 -0.007 RESID 72 (V): H 7.714 7.714 8.419 -0.705 RESID 73 (I): N 120.114 120.114 117.174 2.940 RESID 73 (I): HA 3.365 3.365 4.006 -0.641 RESID 73 (I): C 175.111 175.111 177.988 -2.877 RESID 73 (I): CA 66.114 66.114 62.261 3.853 RESID 73 (I): CB 38.264 38.264 36.531 1.733 RESID 73 (I): H 7.710 7.710 7.534 0.176 RESID 74 (K): N 118.158 118.158 120.938 -2.780 RESID 74 (K): HA 3.863 3.863 4.133 -0.270 RESID 74 (K): C 175.814 175.814 178.547 -2.733 RESID 74 (K): CA 59.868 59.868 58.731 1.137 RESID 74 (K): CB 32.727 32.727 32.812 -0.085 RESID 74 (K): H 8.422 8.422 7.573 0.849 RESID 75 (Y): N 119.834 119.834 120.187 -0.353 RESID 75 (Y): HA 3.959 3.959 4.316 -0.357 RESID 75 (Y): C 176.122 176.122 177.932 -1.810 RESID 75 (Y): CA 62.025 62.025 61.424 0.601 RESID 75 (Y): CB 38.891 38.891 39.475 -0.584 RESID 75 (Y): H 7.701 7.701 8.192 -0.491 RESID 76 (I): N 117.609 117.609 119.440 -1.831 RESID 76 (I): HA 3.255 3.255 3.440 -0.185 RESID 76 (I): C 176.730 176.730 177.337 -0.607 RESID 76 (I): CA 65.383 65.383 65.435 -0.052 RESID 76 (I): CB 38.797 38.797 37.228 1.569 RESID 76 (I): H 8.032 8.032 8.021 0.011 RESID 77 (K): N 117.750 117.750 119.218 -1.468 RESID 77 (K): HA 3.804 3.804 3.865 -0.061 RESID 77 (K): C 177.793 177.793 177.905 -0.112 RESID 77 (K): CA 60.288 60.288 59.577 0.711 RESID 77 (K): CB 32.504 32.504 31.975 0.529 RESID 77 (K): H 8.353 8.353 7.822 0.531 RESID 78 (E): N 117.517 117.517 115.838 1.679 RESID 78 (E): HA 4.048 4.048 4.139 -0.091 RESID 78 (E): C 175.974 175.974 178.042 -2.068 RESID 78 (E): CA 58.352 58.352 57.474 0.878 RESID 78 (E): CB 29.598 29.598 29.763 -0.165 RESID 78 (E): H 8.057 8.057 7.714 0.343 RESID 79 (R): N 117.613 117.613 118.513 -0.900 RESID 79 (R): HA 4.271 4.271 4.026 0.245 RESID 79 (R): C 174.583 174.583 177.143 -2.560 RESID 79 (R): CA 55.965 55.965 57.533 -1.568 RESID 79 (R): CB 30.171 30.171 31.030 -0.859 RESID 79 (R): H 7.544 7.544 7.531 0.013 RESID 80 (Q): N 119.495 119.495 117.597 1.898 RESID 80 (Q): HA 4.400 4.400 4.530 -0.130 RESID 80 (Q): C 173.178 173.178 174.331 -1.153 RESID 80 (Q): CA 56.114 56.114 54.188 1.926 RESID 80 (Q): CB 29.391 29.391 30.843 -1.452 RESID 80 (Q): H 7.675 7.675 8.084 -0.409 N HA C CA CB H RESID 5 (D): 3.093 0.218 -2.834 -2.400 0.758 -0.151 RESID 6 (K): 4.461 0.012 -1.835 0.361 0.060 0.807 RESID 7 (I): 1.785 0.338 -2.537 -0.665 -0.137 0.157 RESID 8 (E): 1.286 -0.326 -2.545 0.804 0.530 -0.076 RESID 9 (Q): -2.167 -0.476 -1.701 2.396 -0.389 0.319 RESID 10 (K): -2.171 0.083 -1.738 -0.709 -0.503 -0.121 RESID 11 (V): -1.943 -0.122 -0.597 1.611 -1.106 0.955 RESID 12 (I): 0.256 -0.303 -1.919 3.415 -0.697 0.824 RESID 13 (E): 0.115 -0.230 -0.188 1.371 0.031 -0.072 RESID 14 (M): 2.123 -0.041 -1.084 1.290 0.747 1.275 RESID 15 (V): 1.924 -0.151 -2.805 0.339 0.692 0.393 RESID 16 (A): -0.048 -0.678 -0.477 1.586 -0.505 0.755 RESID 17 (E): -1.740 -0.255 -0.072 2.000 0.150 0.040 RESID 18 (K): -2.317 0.027 -0.891 -1.886 -1.515 0.656 RESID 19 (L): -4.552 0.247 -0.972 1.103 -0.644 0.932 RESID 20 (N): -0.245 -0.032 -1.788 -0.089 -0.693 -0.417 RESID 21 (K): -2.746 0.317 -2.973 -2.761 2.454 1.194 RESID 22 (D): -5.223 -0.004 -2.443 -0.534 -0.570 -0.570 RESID 23 (K): 1.384 -0.311 -1.171 0.955 0.070 0.062 RESID 24 (A): -1.503 -0.208 -0.321 1.405 -0.076 0.506 RESID 25 (I): -6.307 0.143 -2.041 -1.148 -1.540 -0.225 RESID 26 (I): 0.314 -0.037 -3.522 -0.501 1.662 -0.211 RESID 27 (T): -2.290 0.161 -0.454 -1.463 1.599 0.760 RESID 28 (T): 2.778 -0.507 -2.701 1.642 -1.974 0.629 RESID 29 (D): -3.643 0.087 -2.255 -0.572 0.999 -0.423 RESID 30 (S): 2.695 -0.096 -3.023 1.797 1.281 -0.271 RESID 31 (R): 3.649 0.393 0.357 0.257 0.911 2.349 RESID 32 (F): 6.021 -0.260 -4.081 2.707 0.492 0.269 RESID 33 (I): -3.811 0.268 1.145 0.666 -0.980 1.173 RESID 34 (E): -1.372 -0.288 -2.652 3.598 -0.489 1.755 RESID 35 (D): -7.314 0.629 -2.692 -0.583 0.361 -0.650 RESID 36 (L): -2.529 -0.070 -3.700 -0.294 -1.593 -0.067 RESID 37 (K): -2.712 0.111 -0.851 -0.853 -1.429 -0.125 RESID 38 (A): -0.805 0.209 -1.243 -0.919 0.703 0.765 RESID 39 (D): 2.523 0.062 -1.768 -1.099 -0.055 0.594 RESID 40 (S): 0.674 -0.123 -2.246 -1.137 1.877 0.374 RESID 41 (L): 7.446 -0.299 -2.042 0.656 -0.325 0.375 RESID 42 (D): 1.380 -0.178 -1.536 -0.052 0.464 -0.396 RESID 43 (T): -2.187 -0.451 ----- 0.496 0.202 0.329 RESID 44 (V): ----- 0.054 -1.228 -0.169 0.345 ----- RESID 45 (E): -0.504 -0.094 -0.574 0.855 -0.544 0.316 RESID 46 (L): 2.193 -0.054 -3.899 0.615 -0.665 0.216 RESID 47 (M): 2.512 -0.022 -1.084 0.206 -1.140 0.081 RESID 48 (M): -3.611 0.217 -0.751 0.990 1.014 0.495 RESID 49 (A): 0.131 0.115 -0.621 0.165 0.014 0.072 RESID 50 (I): 5.772 -0.378 -2.162 2.431 -0.148 0.211 RESID 51 (E): -0.182 -0.325 -1.054 2.170 0.450 0.206 RESID 52 (V): 0.855 -0.221 -0.627 0.305 1.015 0.067 RESID 53 (E): 0.083 -0.276 -2.604 0.844 0.130 0.285 RESID 54 (Y): -6.802 0.097 -3.156 -0.549 -0.147 0.380 RESID 55 (G): 4.850 ----- -1.492 1.987 ----- -0.012 RESID 56 (I): -1.372 0.046 -2.430 0.549 2.121 0.274 RESID 57 (D): -0.045 -0.122 -0.984 -0.907 -0.376 0.047 RESID 58 (I): 2.718 -0.116 -3.143 0.547 -2.482 1.838 RESID 59 (P): ----- -0.044 -1.627 0.301 0.156 ----- RESID 60 (D): 2.647 -0.016 -2.492 0.704 0.151 0.216 RESID 61 (D): -2.609 -0.059 -1.102 -0.483 -0.225 -0.040 RESID 62 (E): 1.878 -0.248 0.638 2.483 0.262 -0.501 RESID 63 (A): -0.184 -0.433 0.617 0.761 -0.518 0.549 RESID 64 (T): 0.571 -0.380 -1.940 2.028 0.840 -0.323 RESID 65 (K): -2.075 -0.360 0.011 1.068 -1.097 -0.352 RESID 66 (I): 9.448 -0.693 -2.652 2.572 -1.175 0.093 RESID 67 (K): 4.940 0.522 -0.170 -2.656 3.113 1.245 RESID 68 (T): 1.411 0.659 -2.214 -2.159 4.135 0.792 RESID 69 (V): -0.314 -0.347 -1.142 1.132 0.390 -0.858 RESID 70 (S): -1.048 -0.185 -1.538 0.004 -0.215 0.656 RESID 71 (D): -1.308 -0.157 -1.047 0.485 1.474 0.178 RESID 72 (V): -0.426 -0.121 -2.523 0.307 -0.007 -0.705 RESID 73 (I): 2.940 -0.641 -2.877 3.853 1.733 0.176 RESID 74 (K): -2.780 -0.270 -2.733 1.137 -0.085 0.849 RESID 75 (Y): -0.353 -0.357 -1.810 0.601 -0.584 -0.491 RESID 76 (I): -1.831 -0.185 -0.607 -0.052 1.569 0.011 RESID 77 (K): -1.468 -0.061 -0.112 0.711 0.529 0.531 RESID 78 (E): 1.679 -0.091 -2.068 0.878 -0.165 0.343 RESID 79 (R): -0.900 0.245 -2.560 -1.568 -0.859 0.013 RESID 80 (Q): 1.898 -0.130 -1.153 1.926 -1.452 -0.409 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 74 Average Difference: -0.068 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 78 Average Difference: 0.073 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 2.017 ppm Count: 76 Average Difference: 1.667 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 77 Average Difference: -0.436 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 76 Average Difference: -0.116 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 74 Average Difference: -0.283 +/- 0.598 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.088 0.111 RESID 4 (T): C 172.396 172.396 173.694 -1.298 RESID 4 (T): CA 62.877 62.877 62.924 -0.047 RESID 4 (T): CB 69.501 69.501 68.549 0.952 RESID 5 (D): N 123.982 123.982 120.464 3.518 RESID 5 (D): HA 4.560 4.560 4.564 -0.004 RESID 5 (D): C 174.716 174.716 177.607 -2.891 RESID 5 (D): CA 54.733 54.733 55.432 -0.699 RESID 5 (D): CB 41.451 41.451 41.300 0.151 RESID 5 (D): H 8.457 8.457 8.571 -0.114 RESID 6 (K): N 122.949 122.949 121.043 1.906 RESID 6 (K): HA 4.141 4.141 4.240 -0.099 RESID 6 (K): C 177.076 177.076 178.971 -1.895 RESID 6 (K): CA 58.725 58.725 58.574 0.151 RESID 6 (K): CB 32.481 32.481 32.127 0.354 RESID 6 (K): H 8.421 8.421 8.426 -0.005 RESID 7 (I): N 121.024 121.024 117.574 3.450 RESID 7 (I): HA 4.036 4.036 3.866 0.170 RESID 7 (I): C 174.780 174.780 177.355 -2.575 RESID 7 (I): CA 64.418 64.418 64.101 0.317 RESID 7 (I): CB 37.541 37.541 37.505 0.036 RESID 7 (I): H 8.055 8.055 8.156 -0.101 RESID 8 (E): N 119.901 119.901 118.977 0.924 RESID 8 (E): HA 3.620 3.620 3.864 -0.244 RESID 8 (E): C 175.403 175.403 179.039 -3.636 RESID 8 (E): CA 60.226 60.226 59.269 0.957 RESID 8 (E): CB 29.793 29.793 29.587 0.206 RESID 8 (E): H 8.178 8.178 7.570 0.608 RESID 9 (Q): N 114.019 114.019 118.831 -4.812 RESID 9 (Q): HA 3.887 3.887 4.145 -0.258 RESID 9 (Q): C 176.383 176.383 178.557 -2.174 RESID 9 (Q): CA 59.031 59.031 58.265 0.766 RESID 9 (Q): CB 28.829 28.829 28.792 0.037 RESID 9 (Q): H 7.923 7.923 8.150 -0.227 RESID 10 (K): N 119.999 119.999 119.923 0.076 RESID 10 (K): HA 4.182 4.182 4.165 0.017 RESID 10 (K): C 176.671 176.671 177.769 -1.098 RESID 10 (K): CA 58.067 58.067 57.826 0.241 RESID 10 (K): CB 31.522 31.522 32.123 -0.601 RESID 10 (K): H 7.783 7.783 8.032 -0.249 RESID 11 (V): N 119.291 119.291 120.907 -1.616 RESID 11 (V): HA 3.602 3.602 3.865 -0.263 RESID 11 (V): C 176.092 176.092 176.616 -0.524 RESID 11 (V): CA 67.715 67.715 65.618 2.097 RESID 11 (V): CB 30.791 30.791 32.100 -1.309 RESID 11 (V): H 8.928 8.928 7.893 1.035 RESID 12 (I): N 119.163 119.163 119.698 -0.535 RESID 12 (I): HA 3.413 3.413 3.743 -0.330 RESID 12 (I): C 175.417 175.417 177.069 -1.652 RESID 12 (I): CA 68.032 68.032 64.474 3.558 RESID 12 (I): CB 37.135 37.135 37.759 -0.624 RESID 12 (I): H 8.255 8.255 7.294 0.961 RESID 13 (E): N 118.515 118.515 118.489 0.026 RESID 13 (E): HA 3.868 3.868 4.048 -0.180 RESID 13 (E): C 177.514 177.514 177.868 -0.354 RESID 13 (E): CA 60.145 60.145 58.635 1.510 RESID 13 (E): CB 29.487 29.487 29.594 -0.107 RESID 13 (E): H 7.821 7.821 8.391 -0.570 RESID 14 (M): N 120.174 120.174 119.753 0.421 RESID 14 (M): HA 4.168 4.168 4.167 0.001 RESID 14 (M): C 176.631 176.631 177.775 -1.144 RESID 14 (M): CA 59.409 59.409 58.182 1.227 RESID 14 (M): CB 33.931 33.931 33.155 0.776 RESID 14 (M): H 8.610 8.610 7.448 1.162 RESID 15 (V): N 120.579 120.579 118.851 1.728 RESID 15 (V): HA 3.441 3.441 3.560 -0.119 RESID 15 (V): C 175.086 175.086 177.525 -2.439 RESID 15 (V): CA 67.096 67.096 66.589 0.507 RESID 15 (V): CB 31.481 31.481 31.303 0.178 RESID 15 (V): H 8.975 8.975 7.934 1.041 RESID 16 (A): N 121.102 121.102 120.756 0.346 RESID 16 (A): HA 3.778 3.778 4.406 -0.628 RESID 16 (A): C 178.027 178.027 178.508 -0.481 RESID 16 (A): CA 55.944 55.944 54.285 1.659 RESID 16 (A): CB 18.234 18.234 18.684 -0.450 RESID 16 (A): H 8.387 8.387 7.611 0.776 RESID 17 (E): N 115.683 115.683 117.872 -2.189 RESID 17 (E): HA 4.102 4.102 4.322 -0.220 RESID 17 (E): C 177.810 177.810 178.035 -0.225 RESID 17 (E): CA 59.241 59.241 57.322 1.919 RESID 17 (E): CB 30.175 30.175 29.918 0.257 RESID 17 (E): H 8.043 8.043 7.851 0.192 RESID 18 (K): N 116.582 116.582 118.552 -1.970 RESID 18 (K): HA 4.186 4.186 3.978 0.208 RESID 18 (K): C 175.949 175.949 176.806 -0.857 RESID 18 (K): CA 57.029 57.029 58.758 -1.729 RESID 18 (K): CB 31.479 31.479 32.740 -1.261 RESID 18 (K): H 8.669 8.669 8.075 0.594 RESID 19 (L): N 113.633 113.633 115.940 -2.307 RESID 19 (L): HA 4.491 4.491 4.361 0.130 RESID 19 (L): C 174.261 174.261 174.966 -0.705 RESID 19 (L): CA 54.230 54.230 52.665 1.565 RESID 19 (L): CB 40.477 40.477 40.816 -0.339 RESID 19 (L): H 8.226 8.226 7.299 0.927 RESID 20 (N): N 117.866 117.866 115.506 2.360 RESID 20 (N): HA 4.416 4.416 4.431 -0.015 RESID 20 (N): C 172.278 172.278 174.493 -2.215 RESID 20 (N): CA 54.058 54.058 54.096 -0.038 RESID 20 (N): CB 36.788 36.788 36.829 -0.041 RESID 20 (N): H 7.616 7.616 7.262 0.354 RESID 21 (K): N 117.035 117.035 119.629 -2.594 RESID 21 (K): HA 4.717 4.717 4.326 0.391 RESID 21 (K): C 173.009 173.009 176.187 -3.178 RESID 21 (K): CA 52.589 52.589 55.335 -2.746 RESID 21 (K): CB 36.114 36.114 33.325 2.789 RESID 21 (K): H 8.473 8.473 7.295 1.178 RESID 22 (D): N 120.954 120.954 126.236 -5.282 RESID 22 (D): HA 4.422 4.422 4.491 -0.069 RESID 22 (D): C 175.257 175.257 177.787 -2.530 RESID 22 (D): CA 54.220 54.220 54.615 -0.395 RESID 22 (D): CB 41.895 41.895 42.197 -0.302 RESID 22 (D): H 8.261 8.261 8.823 -0.562 RESID 23 (K): N 125.865 125.865 124.702 1.163 RESID 23 (K): HA 3.742 3.742 4.024 -0.282 RESID 23 (K): C 175.599 175.599 177.338 -1.739 RESID 23 (K): CA 59.607 59.607 59.037 0.570 RESID 23 (K): CB 32.184 32.184 32.383 -0.199 RESID 23 (K): H 8.697 8.697 8.652 0.045 RESID 24 (A): N 118.731 118.731 119.647 -0.916 RESID 24 (A): HA 4.110 4.110 4.234 -0.124 RESID 24 (A): C 177.449 177.449 178.158 -0.709 RESID 24 (A): CA 54.192 54.192 53.467 0.725 RESID 24 (A): CB 19.018 19.018 18.949 0.069 RESID 24 (A): H 8.509 8.509 8.089 0.420 RESID 25 (I): N 110.020 110.020 116.615 -6.595 RESID 25 (I): HA 4.406 4.406 4.182 0.224 RESID 25 (I): C 173.524 173.524 176.014 -2.490 RESID 25 (I): CA 60.373 60.373 61.447 -1.074 RESID 25 (I): CB 38.423 38.423 39.797 -1.375 RESID 25 (I): H 7.562 7.562 7.739 -0.177 RESID 26 (I): N 122.932 122.932 122.821 0.111 RESID 26 (I): HA 3.961 3.961 3.992 -0.031 RESID 26 (I): C 172.610 172.610 175.594 -2.984 RESID 26 (I): CA 61.520 61.520 62.592 -1.071 RESID 26 (I): CB 37.367 37.367 36.382 0.985 RESID 26 (I): H 7.377 7.377 7.491 -0.114 RESID 27 (T): N 116.747 116.747 117.762 -1.015 RESID 27 (T): HA 4.857 4.857 4.605 0.252 RESID 27 (T): C 174.186 174.186 175.460 -1.274 RESID 27 (T): CA 58.917 58.917 60.145 -1.228 RESID 27 (T): CB 72.257 72.257 72.002 0.255 RESID 27 (T): H 8.549 8.549 7.617 0.932 RESID 28 (T): N 110.578 110.578 117.221 -6.643 RESID 28 (T): HA 3.743 3.743 4.052 -0.309 RESID 28 (T): C 172.642 172.642 174.857 -2.215 RESID 28 (T): CA 65.306 65.306 64.366 0.940 RESID 28 (T): CB 67.621 67.621 68.927 -1.306 RESID 28 (T): H 8.817 8.817 8.815 0.002 RESID 29 (D): N 117.036 117.036 121.021 -3.985 RESID 29 (D): HA 4.719 4.719 4.765 -0.046 RESID 29 (D): C 174.246 174.246 175.566 -1.320 RESID 29 (D): CA 54.208 54.208 53.476 0.732 RESID 29 (D): CB 41.567 41.567 40.477 1.090 RESID 29 (D): H 7.777 7.777 8.450 -0.673 RESID 30 (S): N 117.171 117.171 116.096 1.075 RESID 30 (S): HA 4.063 4.063 4.260 -0.197 RESID 30 (S): C 171.138 171.138 174.349 -3.211 RESID 30 (S): CA 61.581 61.581 59.460 2.121 RESID 30 (S): CB 63.349 63.349 64.141 -0.792 RESID 30 (S): H 7.619 7.619 7.772 -0.153 RESID 31 (R): N 124.648 124.648 125.773 -1.125 RESID 31 (R): HA 4.644 4.644 4.367 0.277 RESID 31 (R): C 176.660 176.660 176.449 0.211 RESID 31 (R): CA 54.323 54.323 54.819 -0.496 RESID 31 (R): CB 30.539 30.539 30.229 0.310 RESID 31 (R): H 10.379 10.379 8.659 1.720 RESID 32 (F): N 124.068 124.068 118.122 5.946 RESID 32 (F): HA 3.964 3.964 4.221 -0.257 RESID 32 (F): C 173.376 173.376 176.952 -3.576 RESID 32 (F): CA 62.578 62.578 59.939 2.639 RESID 32 (F): CB 38.147 38.147 38.048 0.099 RESID 32 (F): H 7.833 7.833 7.805 0.028 RESID 33 (I): N 116.395 116.395 119.842 -3.447 RESID 33 (I): HA 4.044 4.044 3.840 0.204 RESID 33 (I): C 178.005 178.005 177.308 0.697 RESID 33 (I): CA 64.293 64.293 63.717 0.576 RESID 33 (I): CB 36.905 36.905 37.946 -1.041 RESID 33 (I): H 8.696 8.696 7.331 1.365 RESID 34 (E): N 117.346 117.346 118.983 -1.637 RESID 34 (E): HA 3.859 3.859 4.169 -0.310 RESID 34 (E): C 175.723 175.723 178.181 -2.458 RESID 34 (E): CA 62.485 62.485 58.561 3.924 RESID 34 (E): CB 29.032 29.032 29.503 -0.471 RESID 34 (E): H 9.408 9.408 7.735 1.673 RESID 35 (D): N 112.053 112.053 119.806 -7.753 RESID 35 (D): HA 5.026 5.026 4.390 0.636 RESID 35 (D): C 175.237 175.237 177.598 -2.361 RESID 35 (D): CA 55.996 55.996 56.703 -0.707 RESID 35 (D): CB 41.508 41.508 41.026 0.482 RESID 35 (D): H 7.527 7.527 8.358 -0.831 RESID 36 (L): N 115.898 115.898 119.026 -3.128 RESID 36 (L): HA 4.274 4.274 4.333 -0.059 RESID 36 (L): C 172.955 172.955 176.300 -3.345 RESID 36 (L): CA 54.739 54.739 55.008 -0.269 RESID 36 (L): CB 40.891 40.891 42.663 -1.772 RESID 36 (L): H 7.648 7.648 7.745 -0.097 RESID 37 (K): N 114.307 114.307 118.079 -3.772 RESID 37 (K): HA 4.207 4.207 4.045 0.162 RESID 37 (K): C 174.539 174.539 175.113 -0.574 RESID 37 (K): CA 55.942 55.942 56.631 -0.689 RESID 37 (K): CB 28.513 28.513 29.906 -1.393 RESID 37 (K): H 7.247 7.247 7.414 -0.167 RESID 38 (A): N 121.453 121.453 122.700 -1.247 RESID 38 (A): HA 4.392 4.392 4.189 0.203 RESID 38 (A): C 175.605 175.605 177.432 -1.827 RESID 38 (A): CA 52.008 52.008 52.450 -0.443 RESID 38 (A): CB 20.568 20.568 19.240 1.328 RESID 38 (A): H 8.442 8.442 7.609 0.833 RESID 39 (D): N 123.391 123.391 125.170 -1.779 RESID 39 (D): HA 4.782 4.782 4.535 0.247 RESID 39 (D): C 175.798 175.798 177.139 -1.341 RESID 39 (D): CA 52.823 52.823 54.188 -1.365 RESID 39 (D): CB 42.613 42.613 41.270 1.343 RESID 39 (D): H 9.038 9.038 8.420 0.618 RESID 40 (S): N 116.961 116.961 115.378 1.583 RESID 40 (S): HA 4.226 4.226 4.320 -0.094 RESID 40 (S): C 174.197 174.197 176.631 -2.434 RESID 40 (S): CA 60.234 60.234 61.259 -1.025 RESID 40 (S): CB 65.619 65.619 63.374 2.245 RESID 40 (S): H 8.936 8.936 8.435 0.501 RESID 41 (L): N 124.152 124.152 116.547 7.605 RESID 41 (L): HA 4.187 4.187 4.292 -0.105 RESID 41 (L): C 175.316 175.316 177.392 -2.076 RESID 41 (L): CA 57.873 57.873 57.635 0.238 RESID 41 (L): CB 41.085 41.085 40.984 0.101 RESID 41 (L): H 8.279 8.279 8.084 0.195 RESID 42 (D): N 120.193 120.193 119.360 0.833 RESID 42 (D): HA 4.415 4.415 4.540 -0.125 RESID 42 (D): C 176.858 176.858 178.516 -1.658 RESID 42 (D): CA 57.144 57.144 56.965 0.179 RESID 42 (D): CB 40.895 40.895 40.600 0.295 RESID 42 (D): H 8.002 8.002 8.310 -0.308 RESID 43 (T): N 112.919 112.919 115.791 -2.872 RESID 43 (T): HA 3.554 3.554 3.924 -0.370 RESID 43 (T): CA 66.658 66.658 66.392 0.266 RESID 43 (T): CB 68.423 68.423 68.666 -0.243 RESID 43 (T): H 7.939 7.939 7.918 0.021 RESID 44 (V): HA 3.645 3.645 3.637 0.008 RESID 44 (V): C 176.576 176.576 177.823 -1.247 RESID 44 (V): CA 66.873 66.873 66.270 0.603 RESID 44 (V): CB 31.658 31.658 31.217 0.441 RESID 45 (E): N 119.120 119.120 119.756 -0.636 RESID 45 (E): HA 4.060 4.060 4.179 -0.119 RESID 45 (E): C 178.332 178.332 178.624 -0.292 RESID 45 (E): CA 59.618 59.618 58.529 1.089 RESID 45 (E): CB 29.229 29.229 29.904 -0.675 RESID 45 (E): H 7.867 7.867 7.561 0.306 RESID 46 (L): N 121.527 121.527 120.572 0.955 RESID 46 (L): HA 3.997 3.997 3.980 0.017 RESID 46 (L): C 175.472 175.472 179.720 -4.248 RESID 46 (L): CA 58.391 58.391 58.077 0.314 RESID 46 (L): CB 41.312 41.312 42.139 -0.827 RESID 46 (L): H 8.200 8.200 8.250 -0.050 RESID 47 (M): N 117.675 117.675 116.234 1.441 RESID 47 (M): HA 4.141 4.141 4.019 0.122 RESID 47 (M): C 177.030 177.030 178.419 -1.389 RESID 47 (M): CA 57.924 57.924 58.429 -0.505 RESID 47 (M): CB 31.672 31.672 32.151 -0.479 RESID 47 (M): H 8.330 8.330 8.749 -0.419 RESID 48 (M): N 117.614 117.614 120.585 -2.971 RESID 48 (M): HA 4.343 4.343 4.419 -0.076 RESID 48 (M): C 176.562 176.562 177.873 -1.311 RESID 48 (M): CA 58.942 58.942 57.587 1.355 RESID 48 (M): CB 32.951 32.951 31.653 1.298 RESID 48 (M): H 8.148 8.148 7.806 0.342 RESID 49 (A): N 121.729 121.729 122.239 -0.510 RESID 49 (A): HA 4.220 4.220 4.044 0.176 RESID 49 (A): C 179.111 179.111 179.423 -0.312 RESID 49 (A): CA 54.902 54.902 54.911 -0.009 RESID 49 (A): CB 17.956 17.956 17.838 0.118 RESID 49 (A): H 7.890 7.890 7.826 0.064 RESID 50 (I): N 122.294 122.294 116.714 5.580 RESID 50 (I): HA 3.716 3.716 3.893 -0.177 RESID 50 (I): C 175.507 175.507 178.342 -2.835 RESID 50 (I): CA 64.908 64.908 62.540 2.368 RESID 50 (I): CB 36.664 36.664 36.477 0.187 RESID 50 (I): H 8.428 8.428 8.020 0.408 RESID 51 (E): N 120.060 120.060 120.134 -0.074 RESID 51 (E): HA 4.059 4.059 4.366 -0.307 RESID 51 (E): C 178.398 178.398 179.353 -0.955 RESID 51 (E): CA 60.419 60.419 59.591 0.828 RESID 51 (E): CB 30.212 30.212 29.999 0.213 RESID 51 (E): H 8.281 8.281 8.231 0.050 RESID 52 (V): N 117.342 117.342 115.913 1.429 RESID 52 (V): HA 3.725 3.725 3.874 -0.149 RESID 52 (V): C 176.701 176.701 177.265 -0.564 RESID 52 (V): CA 65.682 65.682 65.256 0.426 RESID 52 (V): CB 32.278 32.278 31.102 1.176 RESID 52 (V): H 7.714 7.714 7.502 0.212 RESID 53 (E): N 120.657 120.657 120.288 0.369 RESID 53 (E): HA 3.876 3.876 4.133 -0.257 RESID 53 (E): C 175.734 175.734 177.874 -2.140 RESID 53 (E): CA 58.823 58.823 58.819 0.004 RESID 53 (E): CB 29.817 29.817 29.909 -0.092 RESID 53 (E): H 8.191 8.191 8.149 0.042 RESID 54 (Y): N 111.170 111.170 116.960 -5.790 RESID 54 (Y): HA 4.483 4.483 4.430 0.053 RESID 54 (Y): C 174.031 174.031 176.868 -2.837 RESID 54 (Y): CA 59.478 59.478 58.635 0.844 RESID 54 (Y): CB 39.373 39.373 39.629 -0.256 RESID 54 (Y): H 8.106 8.106 7.618 0.488 RESID 55 (G): N 112.483 112.483 107.568 4.915 RESID 55 (G): C 172.863 172.863 174.111 -1.248 RESID 55 (G): CA 47.593 47.593 45.286 2.307 RESID 55 (G): H 8.047 8.047 7.973 0.074 RESID 56 (I): N 112.002 112.002 112.696 -0.694 RESID 56 (I): HA 4.692 4.692 4.547 0.145 RESID 56 (I): C 171.179 171.179 173.730 -2.551 RESID 56 (I): CA 58.776 58.776 58.080 0.696 RESID 56 (I): CB 42.063 42.063 40.868 1.195 RESID 56 (I): H 7.491 7.491 7.288 0.203 RESID 57 (D): N 119.662 119.662 120.289 -0.627 RESID 57 (D): HA 4.940 4.940 4.856 0.084 RESID 57 (D): C 174.016 174.016 174.843 -0.827 RESID 57 (D): CA 52.946 52.946 53.597 -0.651 RESID 57 (D): CB 43.115 43.115 43.060 0.055 RESID 57 (D): H 8.314 8.314 8.405 -0.091 RESID 58 (I): N 125.903 125.903 125.078 0.825 RESID 58 (I): HA 4.360 4.360 4.461 -0.101 RESID 58 (I): C 170.591 170.591 174.000 -3.409 RESID 58 (I): CA 59.354 59.354 58.459 0.895 RESID 58 (I): CB 37.984 37.984 40.069 -2.085 RESID 58 (I): H 9.901 9.901 8.485 1.416 RESID 59 (P): HA 4.536 4.536 4.657 -0.121 RESID 59 (P): C 175.502 175.502 177.037 -1.535 RESID 59 (P): CA 62.523 62.523 62.056 0.467 RESID 59 (P): CB 32.790 32.790 32.660 0.131 RESID 60 (D): N 122.930 122.930 120.107 2.823 RESID 60 (D): HA 4.233 4.233 4.254 -0.021 RESID 60 (D): C 175.742 175.742 178.143 -2.401 RESID 60 (D): CA 57.966 57.966 57.576 0.390 RESID 60 (D): CB 40.410 40.410 40.291 0.119 RESID 60 (D): H 8.880 8.880 8.684 0.196 RESID 61 (D): N 115.336 115.336 119.638 -4.302 RESID 61 (D): HA 4.342 4.342 4.417 -0.075 RESID 61 (D): C 176.158 176.158 177.584 -1.426 RESID 61 (D): CA 56.199 56.199 56.838 -0.639 RESID 61 (D): CB 39.990 39.990 40.403 -0.413 RESID 61 (D): H 8.736 8.736 8.710 0.026 RESID 62 (E): N 118.044 118.044 116.028 2.016 RESID 62 (E): HA 4.237 4.237 4.434 -0.197 RESID 62 (E): C 177.114 177.114 177.023 0.091 RESID 62 (E): CA 57.354 57.354 54.979 2.375 RESID 62 (E): CB 29.151 29.151 28.772 0.379 RESID 62 (E): H 7.419 7.419 7.953 -0.534 RESID 63 (A): N 123.014 123.014 123.431 -0.417 RESID 63 (A): HA 3.708 3.708 4.164 -0.456 RESID 63 (A): C 177.936 177.936 177.803 0.133 RESID 63 (A): CA 55.400 55.400 54.529 0.872 RESID 63 (A): CB 18.245 18.245 18.715 -0.470 RESID 63 (A): H 8.338 8.338 7.431 0.907 RESID 64 (T): N 107.396 107.396 107.419 -0.023 RESID 64 (T): HA 4.038 4.038 4.336 -0.298 RESID 64 (T): C 173.058 173.058 174.706 -1.648 RESID 64 (T): CA 64.120 64.120 61.361 2.759 RESID 64 (T): CB 69.241 69.241 68.955 0.286 RESID 64 (T): H 7.534 7.534 7.952 -0.418 RESID 65 (K): N 118.248 118.248 119.992 -1.744 RESID 65 (K): HA 4.233 4.233 4.608 -0.375 RESID 65 (K): C 174.655 174.655 174.903 -0.248 RESID 65 (K): CA 56.591 56.591 55.056 1.535 RESID 65 (K): CB 33.090 33.090 33.194 -0.104 RESID 65 (K): H 7.201 7.201 7.768 -0.567 RESID 66 (I): N 121.918 121.918 111.833 10.085 RESID 66 (I): HA 3.872 3.872 4.560 -0.688 RESID 66 (I): C 172.490 172.490 175.068 -2.578 RESID 66 (I): CA 62.250 62.250 59.535 2.715 RESID 66 (I): CB 37.132 37.132 38.208 -1.076 RESID 66 (I): H 7.323 7.323 7.244 0.079 RESID 67 (K): N 126.438 126.438 120.624 5.814 RESID 67 (K): HA 4.787 4.787 4.251 0.536 RESID 67 (K): C 176.156 176.156 176.854 -0.698 RESID 67 (K): CA 56.078 56.078 58.605 -2.527 RESID 67 (K): CB 35.435 35.435 32.651 2.784 RESID 67 (K): H 9.625 9.625 8.287 1.338 RESID 68 (T): N 111.201 111.201 111.476 -0.275 RESID 68 (T): HA 5.041 5.041 4.335 0.706 RESID 68 (T): C 173.425 173.425 175.526 -2.101 RESID 68 (T): CA 58.436 58.436 61.838 -3.402 RESID 68 (T): CB 73.683 73.683 70.255 3.428 RESID 68 (T): H 8.308 8.308 7.711 0.597 RESID 69 (V): N 120.740 120.740 123.804 -3.064 RESID 69 (V): HA 3.456 3.456 3.697 -0.241 RESID 69 (V): C 176.481 176.481 177.615 -1.134 RESID 69 (V): CA 67.506 67.506 67.180 0.326 RESID 69 (V): CB 31.255 31.255 31.562 -0.307 RESID 69 (V): H 7.685 7.685 8.648 -0.963 RESID 70 (S): N 114.441 114.441 113.181 1.260 RESID 70 (S): HA 4.094 4.094 4.281 -0.187 RESID 70 (S): C 174.461 174.461 175.910 -1.449 RESID 70 (S): CA 61.222 61.222 61.295 -0.073 RESID 70 (S): CB 62.761 62.761 63.040 -0.279 RESID 70 (S): H 8.866 8.866 8.454 0.412 RESID 71 (D): N 121.065 121.065 122.232 -1.167 RESID 71 (D): HA 4.434 4.434 4.655 -0.221 RESID 71 (D): C 177.272 177.272 178.456 -1.184 RESID 71 (D): CA 57.801 57.801 56.401 1.400 RESID 71 (D): CB 41.976 41.976 40.638 1.338 RESID 71 (D): H 8.094 8.094 7.741 0.353 RESID 72 (V): N 120.351 120.351 121.086 -0.735 RESID 72 (V): HA 3.706 3.706 3.632 0.074 RESID 72 (V): C 174.409 174.409 177.375 -2.966 RESID 72 (V): CA 66.232 66.232 66.596 -0.364 RESID 72 (V): CB 31.733 31.733 31.380 0.353 RESID 72 (V): H 7.714 7.714 8.470 -0.756 RESID 73 (I): N 120.114 120.114 118.182 1.932 RESID 73 (I): HA 3.365 3.365 3.730 -0.365 RESID 73 (I): C 175.111 175.111 178.398 -3.287 RESID 73 (I): CA 66.114 66.114 63.536 2.578 RESID 73 (I): CB 38.264 38.264 36.311 1.953 RESID 73 (I): H 7.710 7.710 7.535 0.175 RESID 74 (K): N 118.158 118.158 120.868 -2.710 RESID 74 (K): HA 3.863 3.863 3.932 -0.069 RESID 74 (K): C 175.814 175.814 178.832 -3.018 RESID 74 (K): CA 59.868 59.868 59.667 0.201 RESID 74 (K): CB 32.727 32.727 32.163 0.564 RESID 74 (K): H 8.422 8.422 7.623 0.799 RESID 75 (Y): N 119.834 119.834 119.956 -0.122 RESID 75 (Y): HA 3.959 3.959 4.264 -0.305 RESID 75 (Y): C 176.122 176.122 178.075 -1.953 RESID 75 (Y): CA 62.025 62.025 61.482 0.543 RESID 75 (Y): CB 38.891 38.891 39.080 -0.189 RESID 75 (Y): H 7.701 7.701 7.871 -0.170 RESID 76 (I): N 117.609 117.609 119.113 -1.504 RESID 76 (I): HA 3.255 3.255 3.490 -0.235 RESID 76 (I): C 176.730 176.730 177.738 -1.008 RESID 76 (I): CA 65.383 65.383 65.362 0.021 RESID 76 (I): CB 38.797 38.797 37.379 1.418 RESID 76 (I): H 8.032 8.032 8.695 -0.663 RESID 77 (K): N 117.750 117.750 120.543 -2.793 RESID 77 (K): HA 3.804 3.804 3.853 -0.049 RESID 77 (K): C 177.793 177.793 178.986 -1.193 RESID 77 (K): CA 60.288 60.288 60.089 0.199 RESID 77 (K): CB 32.504 32.504 31.966 0.538 RESID 77 (K): H 8.353 8.353 7.961 0.392 RESID 78 (E): N 117.517 117.517 118.721 -1.204 RESID 78 (E): HA 4.048 4.048 4.002 0.046 RESID 78 (E): C 175.974 175.974 177.985 -2.011 RESID 78 (E): CA 58.352 58.352 58.472 -0.120 RESID 78 (E): CB 29.598 29.598 28.647 0.951 RESID 78 (E): H 8.057 8.057 8.199 -0.142 RESID 79 (R): N 117.613 117.613 117.657 -0.044 RESID 79 (R): HA 4.271 4.271 4.041 0.230 RESID 79 (R): C 174.583 174.583 176.888 -2.305 RESID 79 (R): CA 55.965 55.965 56.449 -0.484 RESID 79 (R): CB 30.171 30.171 30.427 -0.257 RESID 79 (R): H 7.544 7.544 7.467 0.077 RESID 80 (Q): N 119.495 119.495 119.189 0.306 RESID 80 (Q): HA 4.400 4.400 4.214 0.186 RESID 80 (Q): C 173.178 173.178 174.815 -1.637 RESID 80 (Q): CA 56.114 56.114 56.690 -0.576 RESID 80 (Q): CB 29.391 29.391 28.836 0.555 RESID 80 (Q): H 7.675 7.675 7.685 -0.010 N HA C CA CB H RESID 5 (D): 3.518 -0.004 -2.891 -0.699 0.151 -0.114 RESID 6 (K): 1.906 -0.099 -1.895 0.151 0.354 -0.005 RESID 7 (I): 3.450 0.170 -2.575 0.317 0.036 -0.101 RESID 8 (E): 0.924 -0.244 -3.636 0.957 0.206 0.608 RESID 9 (Q): -4.812 -0.258 -2.174 0.766 0.037 -0.227 RESID 10 (K): 0.076 0.017 -1.098 0.241 -0.601 -0.249 RESID 11 (V): -1.616 -0.263 -0.524 2.097 -1.309 1.035 RESID 12 (I): -0.535 -0.330 -1.652 3.558 -0.624 0.961 RESID 13 (E): 0.026 -0.180 -0.354 1.510 -0.107 -0.570 RESID 14 (M): 0.421 0.001 -1.144 1.227 0.776 1.162 RESID 15 (V): 1.728 -0.119 -2.439 0.507 0.178 1.041 RESID 16 (A): 0.346 -0.628 -0.481 1.659 -0.450 0.776 RESID 17 (E): -2.189 -0.220 -0.225 1.919 0.257 0.192 RESID 18 (K): -1.970 0.208 -0.857 -1.729 -1.261 0.594 RESID 19 (L): -2.307 0.130 -0.705 1.565 -0.339 0.927 RESID 20 (N): 2.360 -0.015 -2.215 -0.038 -0.041 0.354 RESID 21 (K): -2.594 0.391 -3.178 -2.746 2.789 1.178 RESID 22 (D): -5.282 -0.069 -2.530 -0.395 -0.302 -0.562 RESID 23 (K): 1.163 -0.282 -1.739 0.570 -0.199 0.045 RESID 24 (A): -0.916 -0.124 -0.709 0.725 0.069 0.420 RESID 25 (I): -6.595 0.224 -2.490 -1.074 -1.375 -0.177 RESID 26 (I): 0.111 -0.031 -2.984 -1.071 0.985 -0.114 RESID 27 (T): -1.015 0.252 -1.274 -1.228 0.255 0.932 RESID 28 (T): -6.643 -0.309 -2.215 0.940 -1.306 0.002 RESID 29 (D): -3.985 -0.046 -1.320 0.732 1.090 -0.673 RESID 30 (S): 1.075 -0.197 -3.211 2.121 -0.792 -0.153 RESID 31 (R): -1.125 0.277 0.211 -0.496 0.310 1.720 RESID 32 (F): 5.946 -0.257 -3.576 2.639 0.099 0.028 RESID 33 (I): -3.447 0.204 0.697 0.576 -1.041 1.365 RESID 34 (E): -1.637 -0.310 -2.458 3.924 -0.471 1.673 RESID 35 (D): -7.753 0.636 -2.361 -0.707 0.482 -0.831 RESID 36 (L): -3.128 -0.059 -3.345 -0.269 -1.772 -0.097 RESID 37 (K): -3.772 0.162 -0.574 -0.689 -1.393 -0.167 RESID 38 (A): -1.247 0.203 -1.827 -0.443 1.328 0.833 RESID 39 (D): -1.779 0.247 -1.341 -1.365 1.343 0.618 RESID 40 (S): 1.583 -0.094 -2.434 -1.025 2.245 0.501 RESID 41 (L): 7.605 -0.105 -2.076 0.238 0.101 0.195 RESID 42 (D): 0.833 -0.125 -1.658 0.179 0.295 -0.308 RESID 43 (T): -2.872 -0.370 ----- 0.266 -0.243 0.021 RESID 44 (V): ----- 0.008 -1.247 0.603 0.441 ----- RESID 45 (E): -0.636 -0.119 -0.292 1.089 -0.675 0.306 RESID 46 (L): 0.955 0.017 -4.248 0.314 -0.827 -0.050 RESID 47 (M): 1.441 0.122 -1.389 -0.505 -0.479 -0.419 RESID 48 (M): -2.971 -0.076 -1.311 1.355 1.298 0.342 RESID 49 (A): -0.510 0.176 -0.312 -0.009 0.118 0.064 RESID 50 (I): 5.580 -0.177 -2.835 2.368 0.187 0.408 RESID 51 (E): -0.074 -0.307 -0.955 0.828 0.213 0.050 RESID 52 (V): 1.429 -0.149 -0.564 0.426 1.176 0.212 RESID 53 (E): 0.369 -0.257 -2.140 0.004 -0.092 0.042 RESID 54 (Y): -5.790 0.053 -2.837 0.844 -0.256 0.488 RESID 55 (G): 4.915 ----- -1.248 2.307 ----- 0.074 RESID 56 (I): -0.694 0.145 -2.551 0.696 1.195 0.203 RESID 57 (D): -0.627 0.084 -0.827 -0.651 0.055 -0.091 RESID 58 (I): 0.825 -0.101 -3.409 0.895 -2.085 1.416 RESID 59 (P): ----- -0.121 -1.535 0.467 0.131 ----- RESID 60 (D): 2.823 -0.021 -2.401 0.390 0.119 0.196 RESID 61 (D): -4.302 -0.075 -1.426 -0.639 -0.413 0.026 RESID 62 (E): 2.016 -0.197 0.091 2.375 0.379 -0.534 RESID 63 (A): -0.417 -0.456 0.133 0.872 -0.470 0.907 RESID 64 (T): -0.023 -0.298 -1.648 2.759 0.286 -0.418 RESID 65 (K): -1.744 -0.375 -0.248 1.535 -0.104 -0.567 RESID 66 (I): 10.085 -0.688 -2.578 2.715 -1.076 0.079 RESID 67 (K): 5.814 0.536 -0.698 -2.527 2.784 1.338 RESID 68 (T): -0.275 0.706 -2.101 -3.402 3.428 0.597 RESID 69 (V): -3.064 -0.241 -1.134 0.326 -0.307 -0.963 RESID 70 (S): 1.260 -0.187 -1.449 -0.073 -0.279 0.412 RESID 71 (D): -1.167 -0.221 -1.184 1.400 1.338 0.353 RESID 72 (V): -0.735 0.074 -2.966 -0.364 0.353 -0.756 RESID 73 (I): 1.932 -0.365 -3.287 2.578 1.953 0.175 RESID 74 (K): -2.710 -0.069 -3.018 0.201 0.564 0.799 RESID 75 (Y): -0.122 -0.305 -1.953 0.543 -0.189 -0.170 RESID 76 (I): -1.504 -0.235 -1.008 0.021 1.418 -0.663 RESID 77 (K): -2.793 -0.049 -1.193 0.199 0.538 0.392 RESID 78 (E): -1.204 0.046 -2.011 -0.120 0.951 -0.142 RESID 79 (R): -0.044 0.230 -2.305 -0.484 -0.257 0.077 RESID 80 (Q): 0.306 0.186 -1.637 -0.576 0.555 -0.010 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 74 Average Difference: 0.349 +/- 3.163 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 78 Average Difference: 0.046 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 2.008 ppm Count: 76 Average Difference: 1.714 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 77 Average Difference: -0.443 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 76 Average Difference: -0.167 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 74 Average Difference: -0.230 +/- 0.599 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.162 0.037 RESID 4 (T): C 172.396 172.396 173.695 -1.299 RESID 4 (T): CA 62.877 62.877 63.094 -0.217 RESID 4 (T): CB 69.501 69.501 68.303 1.198 RESID 5 (D): N 123.982 123.982 117.970 6.012 RESID 5 (D): HA 4.560 4.560 4.471 0.089 RESID 5 (D): C 174.716 174.716 177.667 -2.951 RESID 5 (D): CA 54.733 54.733 54.535 0.198 RESID 5 (D): CB 41.451 41.451 41.265 0.186 RESID 5 (D): H 8.457 8.457 8.466 -0.009 RESID 6 (K): N 122.949 122.949 121.697 1.252 RESID 6 (K): HA 4.141 4.141 4.096 0.045 RESID 6 (K): C 177.076 177.076 178.253 -1.177 RESID 6 (K): CA 58.725 58.725 58.436 0.289 RESID 6 (K): CB 32.481 32.481 31.988 0.493 RESID 6 (K): H 8.421 8.421 8.435 -0.014 RESID 7 (I): N 121.024 121.024 117.976 3.048 RESID 7 (I): HA 4.036 4.036 3.771 0.265 RESID 7 (I): C 174.780 174.780 177.780 -3.000 RESID 7 (I): CA 64.418 64.418 64.338 0.080 RESID 7 (I): CB 37.541 37.541 37.541 0.000 RESID 7 (I): H 8.055 8.055 8.162 -0.107 RESID 8 (E): N 119.901 119.901 119.760 0.141 RESID 8 (E): HA 3.620 3.620 3.901 -0.281 RESID 8 (E): C 175.403 175.403 179.568 -4.165 RESID 8 (E): CA 60.226 60.226 59.540 0.686 RESID 8 (E): CB 29.793 29.793 29.184 0.609 RESID 8 (E): H 8.178 8.178 7.891 0.287 RESID 9 (Q): N 114.019 114.019 118.247 -4.228 RESID 9 (Q): HA 3.887 3.887 4.184 -0.297 RESID 9 (Q): C 176.383 176.383 178.647 -2.264 RESID 9 (Q): CA 59.031 59.031 57.896 1.135 RESID 9 (Q): CB 28.829 28.829 28.597 0.232 RESID 9 (Q): H 7.923 7.923 8.088 -0.165 RESID 10 (K): N 119.999 119.999 120.167 -0.168 RESID 10 (K): HA 4.182 4.182 4.146 0.036 RESID 10 (K): C 176.671 176.671 177.995 -1.324 RESID 10 (K): CA 58.067 58.067 57.854 0.213 RESID 10 (K): CB 31.522 31.522 32.049 -0.527 RESID 10 (K): H 7.783 7.783 8.142 -0.359 RESID 11 (V): N 119.291 119.291 121.151 -1.860 RESID 11 (V): HA 3.602 3.602 3.813 -0.211 RESID 11 (V): C 176.092 176.092 176.943 -0.851 RESID 11 (V): CA 67.715 67.715 65.845 1.870 RESID 11 (V): CB 30.791 30.791 31.931 -1.140 RESID 11 (V): H 8.928 8.928 7.534 1.394 RESID 12 (I): N 119.163 119.163 119.188 -0.025 RESID 12 (I): HA 3.413 3.413 3.724 -0.311 RESID 12 (I): C 175.417 175.417 176.974 -1.557 RESID 12 (I): CA 68.032 68.032 64.654 3.378 RESID 12 (I): CB 37.135 37.135 37.791 -0.656 RESID 12 (I): H 8.255 8.255 7.482 0.773 RESID 13 (E): N 118.515 118.515 119.311 -0.796 RESID 13 (E): HA 3.868 3.868 4.089 -0.221 RESID 13 (E): C 177.514 177.514 177.658 -0.144 RESID 13 (E): CA 60.145 60.145 58.675 1.470 RESID 13 (E): CB 29.487 29.487 29.621 -0.134 RESID 13 (E): H 7.821 7.821 7.774 0.047 RESID 14 (M): N 120.174 120.174 118.576 1.598 RESID 14 (M): HA 4.168 4.168 4.217 -0.049 RESID 14 (M): C 176.631 176.631 177.908 -1.277 RESID 14 (M): CA 59.409 59.409 57.987 1.422 RESID 14 (M): CB 33.931 33.931 33.496 0.435 RESID 14 (M): H 8.610 8.610 7.404 1.206 RESID 15 (V): N 120.579 120.579 119.251 1.328 RESID 15 (V): HA 3.441 3.441 3.535 -0.094 RESID 15 (V): C 175.086 175.086 177.914 -2.828 RESID 15 (V): CA 67.096 67.096 66.433 0.663 RESID 15 (V): CB 31.481 31.481 30.533 0.948 RESID 15 (V): H 8.975 8.975 8.368 0.607 RESID 16 (A): N 121.102 121.102 120.547 0.555 RESID 16 (A): HA 3.778 3.778 4.259 -0.481 RESID 16 (A): C 178.027 178.027 178.911 -0.884 RESID 16 (A): CA 55.944 55.944 54.662 1.282 RESID 16 (A): CB 18.234 18.234 18.498 -0.264 RESID 16 (A): H 8.387 8.387 7.637 0.750 RESID 17 (E): N 115.683 115.683 115.357 0.326 RESID 17 (E): HA 4.102 4.102 4.282 -0.180 RESID 17 (E): C 177.810 177.810 177.548 0.262 RESID 17 (E): CA 59.241 59.241 56.806 2.435 RESID 17 (E): CB 30.175 30.175 30.378 -0.203 RESID 17 (E): H 8.043 8.043 8.015 0.028 RESID 18 (K): N 116.582 116.582 119.002 -2.420 RESID 18 (K): HA 4.186 4.186 4.010 0.176 RESID 18 (K): C 175.949 175.949 176.761 -0.812 RESID 18 (K): CA 57.029 57.029 59.136 -2.107 RESID 18 (K): CB 31.479 31.479 33.082 -1.603 RESID 18 (K): H 8.669 8.669 7.825 0.844 RESID 19 (L): N 113.633 113.633 117.019 -3.386 RESID 19 (L): HA 4.491 4.491 4.302 0.189 RESID 19 (L): C 174.261 174.261 175.579 -1.318 RESID 19 (L): CA 54.230 54.230 53.274 0.956 RESID 19 (L): CB 40.477 40.477 41.055 -0.578 RESID 19 (L): H 8.226 8.226 7.565 0.661 RESID 20 (N): N 117.866 117.866 117.419 0.447 RESID 20 (N): HA 4.416 4.416 4.446 -0.030 RESID 20 (N): C 172.278 172.278 173.903 -1.625 RESID 20 (N): CA 54.058 54.058 54.056 0.002 RESID 20 (N): CB 36.788 36.788 37.461 -0.673 RESID 20 (N): H 7.616 7.616 7.947 -0.331 RESID 21 (K): N 117.035 117.035 119.937 -2.902 RESID 21 (K): HA 4.717 4.717 4.474 0.243 RESID 21 (K): C 173.009 173.009 175.909 -2.900 RESID 21 (K): CA 52.589 52.589 54.468 -1.879 RESID 21 (K): CB 36.114 36.114 33.873 2.241 RESID 21 (K): H 8.473 8.473 7.334 1.139 RESID 22 (D): N 120.954 120.954 126.439 -5.485 RESID 22 (D): HA 4.422 4.422 4.406 0.016 RESID 22 (D): C 175.257 175.257 177.628 -2.371 RESID 22 (D): CA 54.220 54.220 54.893 -0.673 RESID 22 (D): CB 41.895 41.895 42.458 -0.563 RESID 22 (D): H 8.261 8.261 8.858 -0.597 RESID 23 (K): N 125.865 125.865 124.768 1.097 RESID 23 (K): HA 3.742 3.742 4.038 -0.296 RESID 23 (K): C 175.599 175.599 176.822 -1.223 RESID 23 (K): CA 59.607 59.607 58.685 0.922 RESID 23 (K): CB 32.184 32.184 32.175 0.009 RESID 23 (K): H 8.697 8.697 8.613 0.084 RESID 24 (A): N 118.731 118.731 120.194 -1.463 RESID 24 (A): HA 4.110 4.110 4.280 -0.170 RESID 24 (A): C 177.449 177.449 177.787 -0.338 RESID 24 (A): CA 54.192 54.192 52.993 1.199 RESID 24 (A): CB 19.018 19.018 19.004 0.014 RESID 24 (A): H 8.509 8.509 8.063 0.446 RESID 25 (I): N 110.020 110.020 116.359 -6.339 RESID 25 (I): HA 4.406 4.406 4.237 0.169 RESID 25 (I): C 173.524 173.524 175.765 -2.241 RESID 25 (I): CA 60.373 60.373 61.432 -1.059 RESID 25 (I): CB 38.423 38.423 39.967 -1.544 RESID 25 (I): H 7.562 7.562 7.670 -0.108 RESID 26 (I): N 122.932 122.932 121.478 1.454 RESID 26 (I): HA 3.961 3.961 3.989 -0.028 RESID 26 (I): C 172.610 172.610 175.457 -2.847 RESID 26 (I): CA 61.520 61.520 61.847 -0.327 RESID 26 (I): CB 37.367 37.367 36.840 0.527 RESID 26 (I): H 7.377 7.377 7.538 -0.161 RESID 27 (T): N 116.747 116.747 115.975 0.772 RESID 27 (T): HA 4.857 4.857 4.652 0.205 RESID 27 (T): C 174.186 174.186 175.494 -1.308 RESID 27 (T): CA 58.917 58.917 60.541 -1.625 RESID 27 (T): CB 72.257 72.257 71.419 0.838 RESID 27 (T): H 8.549 8.549 7.971 0.578 RESID 28 (T): N 110.578 110.578 113.376 -2.798 RESID 28 (T): HA 3.743 3.743 3.894 -0.151 RESID 28 (T): C 172.642 172.642 174.826 -2.184 RESID 28 (T): CA 65.306 65.306 65.358 -0.052 RESID 28 (T): CB 67.621 67.621 68.728 -1.107 RESID 28 (T): H 8.817 8.817 8.583 0.234 RESID 29 (D): N 117.036 117.036 119.154 -2.118 RESID 29 (D): HA 4.719 4.719 4.764 -0.045 RESID 29 (D): C 174.246 174.246 175.117 -0.871 RESID 29 (D): CA 54.208 54.208 52.260 1.948 RESID 29 (D): CB 41.567 41.567 39.824 1.743 RESID 29 (D): H 7.777 7.777 8.069 -0.292 RESID 30 (S): N 117.171 117.171 115.719 1.452 RESID 30 (S): HA 4.063 4.063 4.185 -0.122 RESID 30 (S): C 171.138 171.138 174.481 -3.343 RESID 30 (S): CA 61.581 61.581 59.291 2.290 RESID 30 (S): CB 63.349 63.349 63.547 -0.198 RESID 30 (S): H 7.619 7.619 7.697 -0.078 RESID 31 (R): N 124.648 124.648 128.502 -3.854 RESID 31 (R): HA 4.644 4.644 4.196 0.448 RESID 31 (R): C 176.660 176.660 176.366 0.294 RESID 31 (R): CA 54.323 54.323 54.443 -0.120 RESID 31 (R): CB 30.539 30.539 29.048 1.491 RESID 31 (R): H 10.379 10.379 8.856 1.523 RESID 32 (F): N 124.068 124.068 119.114 4.954 RESID 32 (F): HA 3.964 3.964 4.173 -0.209 RESID 32 (F): C 173.376 173.376 176.905 -3.529 RESID 32 (F): CA 62.578 62.578 60.470 2.108 RESID 32 (F): CB 38.147 38.147 37.777 0.370 RESID 32 (F): H 7.833 7.833 7.217 0.616 RESID 33 (I): N 116.395 116.395 119.612 -3.217 RESID 33 (I): HA 4.044 4.044 3.823 0.221 RESID 33 (I): C 178.005 178.005 177.406 0.599 RESID 33 (I): CA 64.293 64.293 63.725 0.568 RESID 33 (I): CB 36.905 36.905 37.971 -1.066 RESID 33 (I): H 8.696 8.696 7.554 1.142 RESID 34 (E): N 117.346 117.346 118.446 -1.100 RESID 34 (E): HA 3.859 3.859 4.101 -0.242 RESID 34 (E): C 175.723 175.723 177.748 -2.025 RESID 34 (E): CA 62.485 62.485 58.623 3.862 RESID 34 (E): CB 29.032 29.032 29.786 -0.754 RESID 34 (E): H 9.408 9.408 7.827 1.581 RESID 35 (D): N 112.053 112.053 119.196 -7.143 RESID 35 (D): HA 5.026 5.026 4.448 0.578 RESID 35 (D): C 175.237 175.237 177.939 -2.702 RESID 35 (D): CA 55.996 55.996 56.592 -0.596 RESID 35 (D): CB 41.508 41.508 40.943 0.565 RESID 35 (D): H 7.527 7.527 8.410 -0.883 RESID 36 (L): N 115.898 115.898 118.697 -2.799 RESID 36 (L): HA 4.274 4.274 4.372 -0.098 RESID 36 (L): C 172.955 172.955 175.771 -2.816 RESID 36 (L): CA 54.739 54.739 55.163 -0.425 RESID 36 (L): CB 40.891 40.891 42.421 -1.530 RESID 36 (L): H 7.648 7.648 7.741 -0.093 RESID 37 (K): N 114.307 114.307 117.623 -3.316 RESID 37 (K): HA 4.207 4.207 4.052 0.155 RESID 37 (K): C 174.539 174.539 175.396 -0.857 RESID 37 (K): CA 55.942 55.942 56.540 -0.598 RESID 37 (K): CB 28.513 28.513 29.885 -1.372 RESID 37 (K): H 7.247 7.247 7.219 0.028 RESID 38 (A): N 121.453 121.453 121.875 -0.422 RESID 38 (A): HA 4.392 4.392 4.161 0.231 RESID 38 (A): C 175.605 175.605 177.486 -1.881 RESID 38 (A): CA 52.008 52.008 52.776 -0.768 RESID 38 (A): CB 20.568 20.568 19.439 1.129 RESID 38 (A): H 8.442 8.442 7.596 0.846 RESID 39 (D): N 123.391 123.391 124.103 -0.712 RESID 39 (D): HA 4.782 4.782 4.480 0.302 RESID 39 (D): C 175.798 175.798 177.501 -1.703 RESID 39 (D): CA 52.823 52.823 55.390 -2.567 RESID 39 (D): CB 42.613 42.613 41.924 0.689 RESID 39 (D): H 9.038 9.038 8.457 0.581 RESID 40 (S): N 116.961 116.961 114.511 2.450 RESID 40 (S): HA 4.226 4.226 4.416 -0.190 RESID 40 (S): C 174.197 174.197 176.521 -2.324 RESID 40 (S): CA 60.234 60.234 61.656 -1.421 RESID 40 (S): CB 65.619 65.619 63.762 1.857 RESID 40 (S): H 8.936 8.936 8.562 0.374 RESID 41 (L): N 124.152 124.152 117.841 6.311 RESID 41 (L): HA 4.187 4.187 4.409 -0.222 RESID 41 (L): C 175.316 175.316 177.193 -1.877 RESID 41 (L): CA 57.873 57.873 57.437 0.437 RESID 41 (L): CB 41.085 41.085 41.319 -0.234 RESID 41 (L): H 8.279 8.279 8.004 0.275 RESID 42 (D): N 120.193 120.193 118.696 1.497 RESID 42 (D): HA 4.415 4.415 4.585 -0.170 RESID 42 (D): C 176.858 176.858 178.199 -1.341 RESID 42 (D): CA 57.144 57.144 57.274 -0.130 RESID 42 (D): CB 40.895 40.895 41.176 -0.281 RESID 42 (D): H 8.002 8.002 8.449 -0.447 RESID 43 (T): N 112.919 112.919 116.495 -3.576 RESID 43 (T): HA 3.554 3.554 3.961 -0.407 RESID 43 (T): CA 66.658 66.658 65.747 0.911 RESID 43 (T): CB 68.423 68.423 68.227 0.196 RESID 43 (T): H 7.939 7.939 7.704 0.235 RESID 44 (V): HA 3.645 3.645 3.667 -0.022 RESID 44 (V): C 176.576 176.576 177.462 -0.886 RESID 44 (V): CA 66.873 66.873 66.394 0.479 RESID 44 (V): CB 31.658 31.658 31.878 -0.220 RESID 45 (E): N 119.120 119.120 119.559 -0.439 RESID 45 (E): HA 4.060 4.060 4.163 -0.103 RESID 45 (E): C 178.332 178.332 178.686 -0.354 RESID 45 (E): CA 59.618 59.618 58.824 0.794 RESID 45 (E): CB 29.229 29.229 29.819 -0.590 RESID 45 (E): H 7.867 7.867 7.604 0.263 RESID 46 (L): N 121.527 121.527 120.559 0.968 RESID 46 (L): HA 3.997 3.997 3.966 0.031 RESID 46 (L): C 175.472 175.472 179.716 -4.244 RESID 46 (L): CA 58.391 58.391 58.130 0.261 RESID 46 (L): CB 41.312 41.312 42.089 -0.777 RESID 46 (L): H 8.200 8.200 8.279 -0.079 RESID 47 (M): N 117.675 117.675 116.208 1.467 RESID 47 (M): HA 4.141 4.141 3.968 0.173 RESID 47 (M): C 177.030 177.030 178.357 -1.327 RESID 47 (M): CA 57.924 57.924 58.558 -0.634 RESID 47 (M): CB 31.672 31.672 32.167 -0.495 RESID 47 (M): H 8.330 8.330 8.721 -0.391 RESID 48 (M): N 117.614 117.614 120.386 -2.772 RESID 48 (M): HA 4.343 4.343 4.198 0.145 RESID 48 (M): C 176.562 176.562 177.699 -1.137 RESID 48 (M): CA 58.942 58.942 57.474 1.468 RESID 48 (M): CB 32.951 32.951 31.567 1.384 RESID 48 (M): H 8.148 8.148 7.835 0.313 RESID 49 (A): N 121.729 121.729 122.601 -0.872 RESID 49 (A): HA 4.220 4.220 4.046 0.174 RESID 49 (A): C 179.111 179.111 179.380 -0.269 RESID 49 (A): CA 54.902 54.902 54.965 -0.062 RESID 49 (A): CB 17.956 17.956 17.892 0.063 RESID 49 (A): H 7.890 7.890 7.763 0.127 RESID 50 (I): N 122.294 122.294 116.962 5.332 RESID 50 (I): HA 3.716 3.716 3.885 -0.169 RESID 50 (I): C 175.507 175.507 178.167 -2.660 RESID 50 (I): CA 64.908 64.908 63.279 1.629 RESID 50 (I): CB 36.664 36.664 36.584 0.080 RESID 50 (I): H 8.428 8.428 7.972 0.456 RESID 51 (E): N 120.060 120.060 119.916 0.144 RESID 51 (E): HA 4.059 4.059 4.324 -0.265 RESID 51 (E): C 178.398 178.398 179.333 -0.935 RESID 51 (E): CA 60.419 60.419 59.376 1.043 RESID 51 (E): CB 30.212 30.212 30.202 0.010 RESID 51 (E): H 8.281 8.281 8.063 0.218 RESID 52 (V): N 117.342 117.342 115.770 1.572 RESID 52 (V): HA 3.725 3.725 3.880 -0.155 RESID 52 (V): C 176.701 176.701 177.438 -0.737 RESID 52 (V): CA 65.682 65.682 65.285 0.397 RESID 52 (V): CB 32.278 32.278 31.008 1.270 RESID 52 (V): H 7.714 7.714 7.553 0.161 RESID 53 (E): N 120.657 120.657 120.447 0.210 RESID 53 (E): HA 3.876 3.876 4.184 -0.308 RESID 53 (E): C 175.734 175.734 178.115 -2.381 RESID 53 (E): CA 58.823 58.823 58.716 0.107 RESID 53 (E): CB 29.817 29.817 30.008 -0.191 RESID 53 (E): H 8.191 8.191 8.205 -0.014 RESID 54 (Y): N 111.170 111.170 117.593 -6.423 RESID 54 (Y): HA 4.483 4.483 4.386 0.097 RESID 54 (Y): C 174.031 174.031 177.014 -2.983 RESID 54 (Y): CA 59.478 59.478 59.103 0.375 RESID 54 (Y): CB 39.373 39.373 39.586 -0.213 RESID 54 (Y): H 8.106 8.106 7.763 0.343 RESID 55 (G): N 112.483 112.483 107.102 5.381 RESID 55 (G): C 172.863 172.863 173.956 -1.093 RESID 55 (G): CA 47.593 47.593 45.400 2.193 RESID 55 (G): H 8.047 8.047 8.220 -0.173 RESID 56 (I): N 112.002 112.002 114.828 -2.826 RESID 56 (I): HA 4.692 4.692 4.587 0.105 RESID 56 (I): C 171.179 171.179 173.816 -2.637 RESID 56 (I): CA 58.776 58.776 58.813 -0.037 RESID 56 (I): CB 42.063 42.063 40.011 2.052 RESID 56 (I): H 7.491 7.491 7.404 0.087 RESID 57 (D): N 119.662 119.662 119.534 0.128 RESID 57 (D): HA 4.940 4.940 5.266 -0.326 RESID 57 (D): C 174.016 174.016 175.043 -1.027 RESID 57 (D): CA 52.946 52.946 53.261 -0.315 RESID 57 (D): CB 43.115 43.115 44.047 -0.932 RESID 57 (D): H 8.314 8.314 8.268 0.046 RESID 58 (I): N 125.903 125.903 122.023 3.880 RESID 58 (I): HA 4.360 4.360 4.464 -0.104 RESID 58 (I): C 170.591 170.591 173.812 -3.221 RESID 58 (I): CA 59.354 59.354 59.005 0.348 RESID 58 (I): CB 37.984 37.984 40.676 -2.692 RESID 58 (I): H 9.901 9.901 8.132 1.769 RESID 59 (P): HA 4.536 4.536 4.670 -0.134 RESID 59 (P): C 175.502 175.502 177.151 -1.649 RESID 59 (P): CA 62.523 62.523 61.946 0.577 RESID 59 (P): CB 32.790 32.790 32.780 0.010 RESID 60 (D): N 122.930 122.930 120.039 2.891 RESID 60 (D): HA 4.233 4.233 4.235 -0.002 RESID 60 (D): C 175.742 175.742 178.225 -2.483 RESID 60 (D): CA 57.966 57.966 57.992 -0.026 RESID 60 (D): CB 40.410 40.410 40.456 -0.046 RESID 60 (D): H 8.880 8.880 8.679 0.201 RESID 61 (D): N 115.336 115.336 118.930 -3.594 RESID 61 (D): HA 4.342 4.342 4.426 -0.084 RESID 61 (D): C 176.158 176.158 177.340 -1.182 RESID 61 (D): CA 56.199 56.199 56.442 -0.243 RESID 61 (D): CB 39.990 39.990 40.703 -0.713 RESID 61 (D): H 8.736 8.736 8.623 0.113 RESID 62 (E): N 118.044 118.044 116.804 1.240 RESID 62 (E): HA 4.237 4.237 4.436 -0.199 RESID 62 (E): C 177.114 177.114 176.627 0.487 RESID 62 (E): CA 57.354 57.354 55.102 2.252 RESID 62 (E): CB 29.151 29.151 28.907 0.244 RESID 62 (E): H 7.419 7.419 7.926 -0.507 RESID 63 (A): N 123.014 123.014 123.515 -0.501 RESID 63 (A): HA 3.708 3.708 4.122 -0.414 RESID 63 (A): C 177.936 177.936 178.214 -0.278 RESID 63 (A): CA 55.400 55.400 54.826 0.574 RESID 63 (A): CB 18.245 18.245 18.679 -0.434 RESID 63 (A): H 8.338 8.338 7.501 0.837 RESID 64 (T): N 107.396 107.396 106.963 0.433 RESID 64 (T): HA 4.038 4.038 4.303 -0.265 RESID 64 (T): C 173.058 173.058 174.867 -1.809 RESID 64 (T): CA 64.120 64.120 61.571 2.549 RESID 64 (T): CB 69.241 69.241 68.756 0.485 RESID 64 (T): H 7.534 7.534 8.152 -0.618 RESID 65 (K): N 118.248 118.248 120.544 -2.296 RESID 65 (K): HA 4.233 4.233 4.492 -0.259 RESID 65 (K): C 174.655 174.655 175.028 -0.373 RESID 65 (K): CA 56.591 56.591 55.195 1.396 RESID 65 (K): CB 33.090 33.090 33.543 -0.453 RESID 65 (K): H 7.201 7.201 7.812 -0.611 RESID 66 (I): N 121.918 121.918 112.842 9.076 RESID 66 (I): HA 3.872 3.872 4.615 -0.743 RESID 66 (I): C 172.490 172.490 175.052 -2.562 RESID 66 (I): CA 62.250 62.250 60.014 2.236 RESID 66 (I): CB 37.132 37.132 38.286 -1.154 RESID 66 (I): H 7.323 7.323 7.228 0.095 RESID 67 (K): N 126.438 126.438 122.035 4.403 RESID 67 (K): HA 4.787 4.787 4.275 0.512 RESID 67 (K): C 176.156 176.156 176.882 -0.726 RESID 67 (K): CA 56.078 56.078 59.002 -2.924 RESID 67 (K): CB 35.435 35.435 32.553 2.882 RESID 67 (K): H 9.625 9.625 8.374 1.251 RESID 68 (T): N 111.201 111.201 114.436 -3.235 RESID 68 (T): HA 5.041 5.041 4.333 0.708 RESID 68 (T): C 173.425 173.425 175.718 -2.293 RESID 68 (T): CA 58.436 58.436 61.903 -3.467 RESID 68 (T): CB 73.683 73.683 69.423 4.260 RESID 68 (T): H 8.308 8.308 7.604 0.704 RESID 69 (V): N 120.740 120.740 122.983 -2.243 RESID 69 (V): HA 3.456 3.456 3.786 -0.330 RESID 69 (V): C 176.481 176.481 177.586 -1.105 RESID 69 (V): CA 67.506 67.506 65.683 1.823 RESID 69 (V): CB 31.255 31.255 30.268 0.987 RESID 69 (V): H 7.685 7.685 8.597 -0.912 RESID 70 (S): N 114.441 114.441 113.958 0.483 RESID 70 (S): HA 4.094 4.094 4.294 -0.200 RESID 70 (S): C 174.461 174.461 175.867 -1.406 RESID 70 (S): CA 61.222 61.222 61.537 -0.315 RESID 70 (S): CB 62.761 62.761 63.078 -0.317 RESID 70 (S): H 8.866 8.866 8.150 0.716 RESID 71 (D): N 121.065 121.065 123.368 -2.303 RESID 71 (D): HA 4.434 4.434 4.703 -0.269 RESID 71 (D): C 177.272 177.272 178.502 -1.230 RESID 71 (D): CA 57.801 57.801 56.260 1.541 RESID 71 (D): CB 41.976 41.976 40.706 1.270 RESID 71 (D): H 8.094 8.094 7.811 0.283 RESID 72 (V): N 120.351 120.351 121.076 -0.725 RESID 72 (V): HA 3.706 3.706 3.664 0.042 RESID 72 (V): C 174.409 174.409 177.310 -2.901 RESID 72 (V): CA 66.232 66.232 66.541 -0.309 RESID 72 (V): CB 31.733 31.733 31.379 0.354 RESID 72 (V): H 7.714 7.714 8.463 -0.749 RESID 73 (I): N 120.114 120.114 117.258 2.856 RESID 73 (I): HA 3.365 3.365 3.791 -0.426 RESID 73 (I): C 175.111 175.111 178.524 -3.413 RESID 73 (I): CA 66.114 66.114 63.181 2.933 RESID 73 (I): CB 38.264 38.264 36.270 1.994 RESID 73 (I): H 7.710 7.710 7.572 0.138 RESID 74 (K): N 118.158 118.158 121.406 -3.248 RESID 74 (K): HA 3.863 3.863 4.024 -0.161 RESID 74 (K): C 175.814 175.814 178.590 -2.776 RESID 74 (K): CA 59.868 59.868 59.413 0.455 RESID 74 (K): CB 32.727 32.727 32.317 0.410 RESID 74 (K): H 8.422 8.422 7.499 0.923 RESID 75 (Y): N 119.834 119.834 120.476 -0.642 RESID 75 (Y): HA 3.959 3.959 4.271 -0.312 RESID 75 (Y): C 176.122 176.122 177.994 -1.872 RESID 75 (Y): CA 62.025 62.025 61.517 0.509 RESID 75 (Y): CB 38.891 38.891 39.205 -0.314 RESID 75 (Y): H 7.701 7.701 8.057 -0.356 RESID 76 (I): N 117.609 117.609 118.309 -0.700 RESID 76 (I): HA 3.255 3.255 3.380 -0.125 RESID 76 (I): C 176.730 176.730 177.584 -0.854 RESID 76 (I): CA 65.383 65.383 65.191 0.192 RESID 76 (I): CB 38.797 38.797 37.216 1.581 RESID 76 (I): H 8.032 8.032 8.579 -0.547 RESID 77 (K): N 117.750 117.750 120.281 -2.531 RESID 77 (K): HA 3.804 3.804 3.873 -0.069 RESID 77 (K): C 177.793 177.793 178.934 -1.141 RESID 77 (K): CA 60.288 60.288 59.529 0.759 RESID 77 (K): CB 32.504 32.504 31.962 0.542 RESID 77 (K): H 8.353 8.353 7.550 0.803 RESID 78 (E): N 117.517 117.517 119.324 -1.807 RESID 78 (E): HA 4.048 4.048 3.991 0.057 RESID 78 (E): C 175.974 175.974 178.061 -2.087 RESID 78 (E): CA 58.352 58.352 58.346 0.006 RESID 78 (E): CB 29.598 29.598 29.096 0.502 RESID 78 (E): H 8.057 8.057 7.684 0.373 RESID 79 (R): N 117.613 117.613 117.617 -0.004 RESID 79 (R): HA 4.271 4.271 4.024 0.247 RESID 79 (R): C 174.583 174.583 177.101 -2.518 RESID 79 (R): CA 55.965 55.965 56.727 -0.762 RESID 79 (R): CB 30.171 30.171 30.300 -0.129 RESID 79 (R): H 7.544 7.544 7.568 -0.024 RESID 80 (Q): N 119.495 119.495 119.246 0.249 RESID 80 (Q): HA 4.400 4.400 4.245 0.155 RESID 80 (Q): C 173.178 173.178 174.895 -1.717 RESID 80 (Q): CA 56.114 56.114 56.370 -0.256 RESID 80 (Q): CB 29.391 29.391 29.399 -0.008 RESID 80 (Q): H 7.675 7.675 7.682 -0.007 N HA C CA CB H RESID 5 (D): 6.012 0.089 -2.951 0.198 0.186 -0.009 RESID 6 (K): 1.252 0.045 -1.177 0.289 0.493 -0.014 RESID 7 (I): 3.048 0.265 -3.000 0.080 0.000 -0.107 RESID 8 (E): 0.141 -0.281 -4.165 0.686 0.609 0.287 RESID 9 (Q): -4.228 -0.297 -2.264 1.135 0.232 -0.165 RESID 10 (K): -0.168 0.036 -1.324 0.213 -0.527 -0.359 RESID 11 (V): -1.860 -0.211 -0.851 1.870 -1.140 1.394 RESID 12 (I): -0.025 -0.311 -1.557 3.378 -0.656 0.773 RESID 13 (E): -0.796 -0.221 -0.144 1.470 -0.134 0.047 RESID 14 (M): 1.598 -0.049 -1.277 1.422 0.435 1.206 RESID 15 (V): 1.328 -0.094 -2.828 0.663 0.948 0.607 RESID 16 (A): 0.555 -0.481 -0.884 1.282 -0.264 0.750 RESID 17 (E): 0.326 -0.180 0.262 2.435 -0.203 0.028 RESID 18 (K): -2.420 0.176 -0.812 -2.107 -1.603 0.844 RESID 19 (L): -3.386 0.189 -1.318 0.956 -0.578 0.661 RESID 20 (N): 0.447 -0.030 -1.625 0.002 -0.673 -0.331 RESID 21 (K): -2.902 0.243 -2.900 -1.879 2.241 1.139 RESID 22 (D): -5.485 0.016 -2.371 -0.673 -0.563 -0.597 RESID 23 (K): 1.097 -0.296 -1.223 0.922 0.009 0.084 RESID 24 (A): -1.463 -0.170 -0.338 1.199 0.014 0.446 RESID 25 (I): -6.339 0.169 -2.241 -1.059 -1.544 -0.108 RESID 26 (I): 1.454 -0.028 -2.847 -0.327 0.527 -0.161 RESID 27 (T): 0.772 0.205 -1.308 -1.625 0.838 0.578 RESID 28 (T): -2.798 -0.151 -2.184 -0.052 -1.107 0.234 RESID 29 (D): -2.118 -0.045 -0.871 1.948 1.743 -0.292 RESID 30 (S): 1.452 -0.122 -3.343 2.290 -0.198 -0.078 RESID 31 (R): -3.854 0.448 0.294 -0.120 1.491 1.523 RESID 32 (F): 4.954 -0.209 -3.529 2.108 0.370 0.616 RESID 33 (I): -3.217 0.221 0.599 0.568 -1.066 1.142 RESID 34 (E): -1.100 -0.242 -2.025 3.862 -0.754 1.581 RESID 35 (D): -7.143 0.578 -2.702 -0.596 0.565 -0.883 RESID 36 (L): -2.799 -0.098 -2.816 -0.425 -1.530 -0.093 RESID 37 (K): -3.316 0.155 -0.857 -0.598 -1.372 0.028 RESID 38 (A): -0.422 0.231 -1.881 -0.768 1.129 0.846 RESID 39 (D): -0.712 0.302 -1.703 -2.567 0.689 0.581 RESID 40 (S): 2.450 -0.190 -2.324 -1.421 1.857 0.374 RESID 41 (L): 6.311 -0.222 -1.877 0.437 -0.234 0.275 RESID 42 (D): 1.497 -0.170 -1.341 -0.130 -0.281 -0.447 RESID 43 (T): -3.576 -0.407 ----- 0.911 0.196 0.235 RESID 44 (V): ----- -0.022 -0.886 0.479 -0.220 ----- RESID 45 (E): -0.439 -0.103 -0.354 0.794 -0.590 0.263 RESID 46 (L): 0.968 0.031 -4.244 0.261 -0.777 -0.079 RESID 47 (M): 1.467 0.173 -1.327 -0.634 -0.495 -0.391 RESID 48 (M): -2.772 0.145 -1.137 1.468 1.384 0.313 RESID 49 (A): -0.872 0.174 -0.269 -0.062 0.063 0.127 RESID 50 (I): 5.332 -0.169 -2.660 1.629 0.080 0.456 RESID 51 (E): 0.144 -0.265 -0.935 1.043 0.010 0.218 RESID 52 (V): 1.572 -0.155 -0.737 0.397 1.270 0.161 RESID 53 (E): 0.210 -0.308 -2.381 0.107 -0.191 -0.014 RESID 54 (Y): -6.423 0.097 -2.983 0.375 -0.213 0.343 RESID 55 (G): 5.381 ----- -1.093 2.193 ----- -0.173 RESID 56 (I): -2.826 0.105 -2.637 -0.037 2.052 0.087 RESID 57 (D): 0.128 -0.326 -1.027 -0.315 -0.932 0.046 RESID 58 (I): 3.880 -0.104 -3.221 0.348 -2.692 1.769 RESID 59 (P): ----- -0.134 -1.649 0.577 0.010 ----- RESID 60 (D): 2.891 -0.002 -2.483 -0.026 -0.046 0.201 RESID 61 (D): -3.594 -0.084 -1.182 -0.243 -0.713 0.113 RESID 62 (E): 1.240 -0.199 0.487 2.252 0.244 -0.507 RESID 63 (A): -0.501 -0.414 -0.278 0.574 -0.434 0.837 RESID 64 (T): 0.433 -0.265 -1.809 2.549 0.485 -0.618 RESID 65 (K): -2.296 -0.259 -0.373 1.396 -0.453 -0.611 RESID 66 (I): 9.076 -0.743 -2.562 2.236 -1.154 0.095 RESID 67 (K): 4.403 0.512 -0.726 -2.924 2.882 1.251 RESID 68 (T): -3.235 0.708 -2.293 -3.467 4.260 0.704 RESID 69 (V): -2.243 -0.330 -1.105 1.823 0.987 -0.912 RESID 70 (S): 0.483 -0.200 -1.406 -0.315 -0.317 0.716 RESID 71 (D): -2.303 -0.269 -1.230 1.541 1.270 0.283 RESID 72 (V): -0.725 0.042 -2.901 -0.309 0.354 -0.749 RESID 73 (I): 2.856 -0.426 -3.413 2.933 1.994 0.138 RESID 74 (K): -3.248 -0.161 -2.776 0.455 0.410 0.923 RESID 75 (Y): -0.642 -0.312 -1.872 0.509 -0.314 -0.356 RESID 76 (I): -0.700 -0.125 -0.854 0.192 1.581 -0.547 RESID 77 (K): -2.531 -0.069 -1.141 0.759 0.542 0.803 RESID 78 (E): -1.807 0.057 -2.087 0.006 0.502 0.373 RESID 79 (R): -0.004 0.247 -2.518 -0.762 -0.129 -0.024 RESID 80 (Q): 0.249 0.155 -1.717 -0.256 -0.008 -0.007 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 74 Average Difference: 0.296 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 78 Average Difference: 0.044 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.999 ppm Count: 76 Average Difference: 1.694 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 77 Average Difference: -0.433 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 76 Average Difference: -0.159 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 74 Average Difference: -0.241 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.428 -0.229 RESID 4 (T): C 172.396 172.396 174.686 -2.290 RESID 4 (T): CA 62.877 62.877 63.045 -0.168 RESID 4 (T): CB 69.501 69.501 69.732 -0.231 RESID 5 (D): N 123.982 123.982 123.283 0.699 RESID 5 (D): HA 4.560 4.560 4.365 0.195 RESID 5 (D): C 174.716 174.716 177.864 -3.148 RESID 5 (D): CA 54.733 54.733 57.832 -3.099 RESID 5 (D): CB 41.451 41.451 41.010 0.441 RESID 5 (D): H 8.457 8.457 8.642 -0.185 RESID 6 (K): N 122.949 122.949 117.445 5.504 RESID 6 (K): HA 4.141 4.141 4.089 0.052 RESID 6 (K): C 177.076 177.076 178.981 -1.905 RESID 6 (K): CA 58.725 58.725 58.739 -0.014 RESID 6 (K): CB 32.481 32.481 31.952 0.529 RESID 6 (K): H 8.421 8.421 8.307 0.114 RESID 7 (I): N 121.024 121.024 118.779 2.245 RESID 7 (I): HA 4.036 4.036 3.775 0.261 RESID 7 (I): C 174.780 174.780 177.551 -2.771 RESID 7 (I): CA 64.418 64.418 64.808 -0.390 RESID 7 (I): CB 37.541 37.541 37.688 -0.146 RESID 7 (I): H 8.055 8.055 7.810 0.245 RESID 8 (E): N 119.901 119.901 119.115 0.786 RESID 8 (E): HA 3.620 3.620 3.848 -0.228 RESID 8 (E): C 175.403 175.403 179.194 -3.791 RESID 8 (E): CA 60.226 60.226 59.561 0.665 RESID 8 (E): CB 29.793 29.793 29.276 0.517 RESID 8 (E): H 8.178 8.178 7.793 0.385 RESID 9 (Q): N 114.019 114.019 118.251 -4.232 RESID 9 (Q): HA 3.887 3.887 4.242 -0.355 RESID 9 (Q): C 176.383 176.383 178.304 -1.921 RESID 9 (Q): CA 59.031 59.031 57.656 1.375 RESID 9 (Q): CB 28.829 28.829 28.936 -0.107 RESID 9 (Q): H 7.923 7.923 7.785 0.138 RESID 10 (K): N 119.999 119.999 120.905 -0.906 RESID 10 (K): HA 4.182 4.182 4.196 -0.014 RESID 10 (K): C 176.671 176.671 178.266 -1.595 RESID 10 (K): CA 58.067 58.067 57.930 0.137 RESID 10 (K): CB 31.522 31.522 32.060 -0.538 RESID 10 (K): H 7.783 7.783 8.147 -0.364 RESID 11 (V): N 119.291 119.291 121.153 -1.862 RESID 11 (V): HA 3.602 3.602 3.898 -0.296 RESID 11 (V): C 176.092 176.092 176.915 -0.823 RESID 11 (V): CA 67.715 67.715 65.536 2.179 RESID 11 (V): CB 30.791 30.791 32.053 -1.262 RESID 11 (V): H 8.928 8.928 7.692 1.236 RESID 12 (I): N 119.163 119.163 120.045 -0.882 RESID 12 (I): HA 3.413 3.413 3.715 -0.302 RESID 12 (I): C 175.417 175.417 177.002 -1.585 RESID 12 (I): CA 68.032 68.032 64.398 3.634 RESID 12 (I): CB 37.135 37.135 37.850 -0.715 RESID 12 (I): H 8.255 8.255 7.335 0.920 RESID 13 (E): N 118.515 118.515 119.076 -0.561 RESID 13 (E): HA 3.868 3.868 4.034 -0.166 RESID 13 (E): C 177.514 177.514 177.934 -0.420 RESID 13 (E): CA 60.145 60.145 58.839 1.306 RESID 13 (E): CB 29.487 29.487 29.538 -0.051 RESID 13 (E): H 7.821 7.821 8.312 -0.491 RESID 14 (M): N 120.174 120.174 119.169 1.005 RESID 14 (M): HA 4.168 4.168 4.116 0.052 RESID 14 (M): C 176.631 176.631 177.909 -1.278 RESID 14 (M): CA 59.409 59.409 58.264 1.145 RESID 14 (M): CB 33.931 33.931 32.778 1.153 RESID 14 (M): H 8.610 8.610 7.441 1.169 RESID 15 (V): N 120.579 120.579 119.267 1.312 RESID 15 (V): HA 3.441 3.441 3.494 -0.053 RESID 15 (V): C 175.086 175.086 177.627 -2.541 RESID 15 (V): CA 67.096 67.096 67.058 0.038 RESID 15 (V): CB 31.481 31.481 31.022 0.459 RESID 15 (V): H 8.975 8.975 7.728 1.247 RESID 16 (A): N 121.102 121.102 119.928 1.174 RESID 16 (A): HA 3.778 3.778 4.342 -0.564 RESID 16 (A): C 178.027 178.027 179.746 -1.719 RESID 16 (A): CA 55.944 55.944 54.563 1.381 RESID 16 (A): CB 18.234 18.234 18.481 -0.247 RESID 16 (A): H 8.387 8.387 7.661 0.726 RESID 17 (E): N 115.683 115.683 116.187 -0.504 RESID 17 (E): HA 4.102 4.102 4.305 -0.203 RESID 17 (E): C 177.810 177.810 177.821 -0.011 RESID 17 (E): CA 59.241 59.241 56.973 2.268 RESID 17 (E): CB 30.175 30.175 30.061 0.114 RESID 17 (E): H 8.043 8.043 7.945 0.098 RESID 18 (K): N 116.582 116.582 119.213 -2.631 RESID 18 (K): HA 4.186 4.186 3.976 0.210 RESID 18 (K): C 175.949 175.949 176.771 -0.822 RESID 18 (K): CA 57.029 57.029 58.643 -1.614 RESID 18 (K): CB 31.479 31.479 32.736 -1.257 RESID 18 (K): H 8.669 8.669 7.973 0.696 RESID 19 (L): N 113.633 113.633 117.002 -3.369 RESID 19 (L): HA 4.491 4.491 4.374 0.117 RESID 19 (L): C 174.261 174.261 175.390 -1.129 RESID 19 (L): CA 54.230 54.230 52.952 1.278 RESID 19 (L): CB 40.477 40.477 41.278 -0.801 RESID 19 (L): H 8.226 8.226 7.498 0.728 RESID 20 (N): N 117.866 117.866 117.976 -0.110 RESID 20 (N): HA 4.416 4.416 4.452 -0.036 RESID 20 (N): C 172.278 172.278 173.823 -1.545 RESID 20 (N): CA 54.058 54.058 54.013 0.045 RESID 20 (N): CB 36.788 36.788 37.008 -0.220 RESID 20 (N): H 7.616 7.616 8.019 -0.403 RESID 21 (K): N 117.035 117.035 120.157 -3.122 RESID 21 (K): HA 4.717 4.717 4.440 0.277 RESID 21 (K): C 173.009 173.009 175.584 -2.575 RESID 21 (K): CA 52.589 52.589 55.148 -2.559 RESID 21 (K): CB 36.114 36.114 34.903 1.211 RESID 21 (K): H 8.473 8.473 7.557 0.916 RESID 22 (D): N 120.954 120.954 126.097 -5.143 RESID 22 (D): HA 4.422 4.422 4.443 -0.021 RESID 22 (D): C 175.257 175.257 177.783 -2.526 RESID 22 (D): CA 54.220 54.220 54.575 -0.355 RESID 22 (D): CB 41.895 41.895 42.471 -0.576 RESID 22 (D): H 8.261 8.261 8.850 -0.589 RESID 23 (K): N 125.865 125.865 125.300 0.565 RESID 23 (K): HA 3.742 3.742 4.075 -0.333 RESID 23 (K): C 175.599 175.599 176.553 -0.954 RESID 23 (K): CA 59.607 59.607 58.680 0.927 RESID 23 (K): CB 32.184 32.184 31.770 0.414 RESID 23 (K): H 8.697 8.697 8.641 0.056 RESID 24 (A): N 118.731 118.731 120.095 -1.364 RESID 24 (A): HA 4.110 4.110 4.323 -0.213 RESID 24 (A): C 177.449 177.449 177.732 -0.283 RESID 24 (A): CA 54.192 54.192 52.665 1.527 RESID 24 (A): CB 19.018 19.018 19.120 -0.103 RESID 24 (A): H 8.509 8.509 7.961 0.548 RESID 25 (I): N 110.020 110.020 116.030 -6.010 RESID 25 (I): HA 4.406 4.406 4.227 0.179 RESID 25 (I): C 173.524 173.524 175.597 -2.073 RESID 25 (I): CA 60.373 60.373 61.415 -1.042 RESID 25 (I): CB 38.423 38.423 40.049 -1.626 RESID 25 (I): H 7.562 7.562 7.842 -0.280 RESID 26 (I): N 122.932 122.932 123.000 -0.068 RESID 26 (I): HA 3.961 3.961 4.006 -0.045 RESID 26 (I): C 172.610 172.610 175.553 -2.943 RESID 26 (I): CA 61.520 61.520 62.070 -0.550 RESID 26 (I): CB 37.367 37.367 35.978 1.389 RESID 26 (I): H 7.377 7.377 7.562 -0.185 RESID 27 (T): N 116.747 116.747 118.043 -1.296 RESID 27 (T): HA 4.857 4.857 4.728 0.129 RESID 27 (T): C 174.186 174.186 174.834 -0.648 RESID 27 (T): CA 58.917 58.917 59.822 -0.905 RESID 27 (T): CB 72.257 72.257 70.959 1.298 RESID 27 (T): H 8.549 8.549 7.697 0.852 RESID 28 (T): N 110.578 110.578 109.420 1.158 RESID 28 (T): HA 3.743 3.743 4.052 -0.309 RESID 28 (T): C 172.642 172.642 175.335 -2.693 RESID 28 (T): CA 65.306 65.306 64.601 0.705 RESID 28 (T): CB 67.621 67.621 69.041 -1.420 RESID 28 (T): H 8.817 8.817 8.323 0.494 RESID 29 (D): N 117.036 117.036 119.785 -2.749 RESID 29 (D): HA 4.719 4.719 4.600 0.119 RESID 29 (D): C 174.246 174.246 176.636 -2.390 RESID 29 (D): CA 54.208 54.208 55.519 -1.311 RESID 29 (D): CB 41.567 41.567 40.416 1.151 RESID 29 (D): H 7.777 7.777 8.240 -0.463 RESID 30 (S): N 117.171 117.171 112.780 4.391 RESID 30 (S): HA 4.063 4.063 4.172 -0.109 RESID 30 (S): C 171.138 171.138 174.011 -2.873 RESID 30 (S): CA 61.581 61.581 59.521 2.060 RESID 30 (S): CB 63.349 63.349 61.792 1.556 RESID 30 (S): H 7.619 7.619 7.625 -0.006 RESID 31 (R): N 124.648 124.648 120.852 3.796 RESID 31 (R): HA 4.644 4.644 4.132 0.512 RESID 31 (R): C 176.660 176.660 176.513 0.147 RESID 31 (R): CA 54.323 54.323 55.003 -0.680 RESID 31 (R): CB 30.539 30.539 29.907 0.632 RESID 31 (R): H 10.379 10.379 7.404 2.975 RESID 32 (F): N 124.068 124.068 117.893 6.175 RESID 32 (F): HA 3.964 3.964 4.184 -0.220 RESID 32 (F): C 173.376 173.376 177.336 -3.960 RESID 32 (F): CA 62.578 62.578 60.051 2.527 RESID 32 (F): CB 38.147 38.147 37.913 0.233 RESID 32 (F): H 7.833 7.833 7.629 0.204 RESID 33 (I): N 116.395 116.395 119.806 -3.411 RESID 33 (I): HA 4.044 4.044 3.800 0.244 RESID 33 (I): C 178.005 178.005 177.472 0.533 RESID 33 (I): CA 64.293 64.293 63.608 0.685 RESID 33 (I): CB 36.905 36.905 37.895 -0.991 RESID 33 (I): H 8.696 8.696 7.502 1.194 RESID 34 (E): N 117.346 117.346 119.087 -1.741 RESID 34 (E): HA 3.859 3.859 4.127 -0.268 RESID 34 (E): C 175.723 175.723 178.242 -2.519 RESID 34 (E): CA 62.485 62.485 58.619 3.866 RESID 34 (E): CB 29.032 29.032 29.838 -0.806 RESID 34 (E): H 9.408 9.408 7.774 1.634 RESID 35 (D): N 112.053 112.053 119.858 -7.805 RESID 35 (D): HA 5.026 5.026 4.389 0.637 RESID 35 (D): C 175.237 175.237 177.884 -2.647 RESID 35 (D): CA 55.996 55.996 56.636 -0.640 RESID 35 (D): CB 41.508 41.508 40.899 0.609 RESID 35 (D): H 7.527 7.527 8.273 -0.746 RESID 36 (L): N 115.898 115.898 118.843 -2.945 RESID 36 (L): HA 4.274 4.274 4.361 -0.087 RESID 36 (L): C 172.955 172.955 176.210 -3.255 RESID 36 (L): CA 54.739 54.739 55.121 -0.382 RESID 36 (L): CB 40.891 40.891 42.022 -1.131 RESID 36 (L): H 7.648 7.648 7.744 -0.096 RESID 37 (K): N 114.307 114.307 115.685 -1.378 RESID 37 (K): HA 4.207 4.207 4.115 0.092 RESID 37 (K): C 174.539 174.539 175.782 -1.243 RESID 37 (K): CA 55.942 55.942 56.782 -0.840 RESID 37 (K): CB 28.513 28.513 29.114 -0.601 RESID 37 (K): H 7.247 7.247 7.459 -0.212 RESID 38 (A): N 121.453 121.453 122.399 -0.946 RESID 38 (A): HA 4.392 4.392 4.154 0.238 RESID 38 (A): C 175.605 175.605 176.791 -1.186 RESID 38 (A): CA 52.008 52.008 52.710 -0.702 RESID 38 (A): CB 20.568 20.568 19.868 0.700 RESID 38 (A): H 8.442 8.442 7.835 0.607 RESID 39 (D): N 123.391 123.391 120.676 2.715 RESID 39 (D): HA 4.782 4.782 4.855 -0.073 RESID 39 (D): C 175.798 175.798 176.898 -1.100 RESID 39 (D): CA 52.823 52.823 53.813 -0.990 RESID 39 (D): CB 42.613 42.613 42.714 -0.101 RESID 39 (D): H 9.038 9.038 8.179 0.859 RESID 40 (S): N 116.961 116.961 115.226 1.735 RESID 40 (S): HA 4.226 4.226 4.322 -0.096 RESID 40 (S): C 174.197 174.197 175.836 -1.639 RESID 40 (S): CA 60.234 60.234 61.062 -0.827 RESID 40 (S): CB 65.619 65.619 63.541 2.078 RESID 40 (S): H 8.936 8.936 8.599 0.337 RESID 41 (L): N 124.152 124.152 117.061 7.091 RESID 41 (L): HA 4.187 4.187 4.225 -0.038 RESID 41 (L): C 175.316 175.316 177.631 -2.315 RESID 41 (L): CA 57.873 57.873 57.117 0.756 RESID 41 (L): CB 41.085 41.085 41.436 -0.351 RESID 41 (L): H 8.279 8.279 7.977 0.302 RESID 42 (D): N 120.193 120.193 119.455 0.738 RESID 42 (D): HA 4.415 4.415 4.548 -0.133 RESID 42 (D): C 176.858 176.858 178.375 -1.517 RESID 42 (D): CA 57.144 57.144 57.404 -0.260 RESID 42 (D): CB 40.895 40.895 40.193 0.702 RESID 42 (D): H 8.002 8.002 8.488 -0.486 RESID 43 (T): N 112.919 112.919 115.229 -2.310 RESID 43 (T): HA 3.554 3.554 3.986 -0.432 RESID 43 (T): CA 66.658 66.658 65.926 0.732 RESID 43 (T): CB 68.423 68.423 68.479 -0.056 RESID 43 (T): H 7.939 7.939 7.662 0.277 RESID 44 (V): HA 3.645 3.645 3.724 -0.079 RESID 44 (V): C 176.576 176.576 177.673 -1.097 RESID 44 (V): CA 66.873 66.873 65.825 1.048 RESID 44 (V): CB 31.658 31.658 30.740 0.918 RESID 45 (E): N 119.120 119.120 119.321 -0.201 RESID 45 (E): HA 4.060 4.060 4.208 -0.148 RESID 45 (E): C 178.332 178.332 179.046 -0.714 RESID 45 (E): CA 59.618 59.618 58.622 0.996 RESID 45 (E): CB 29.229 29.229 29.930 -0.701 RESID 45 (E): H 7.867 7.867 7.614 0.253 RESID 46 (L): N 121.527 121.527 120.449 1.078 RESID 46 (L): HA 3.997 3.997 3.944 0.053 RESID 46 (L): C 175.472 175.472 179.587 -4.115 RESID 46 (L): CA 58.391 58.391 57.969 0.422 RESID 46 (L): CB 41.312 41.312 42.066 -0.754 RESID 46 (L): H 8.200 8.200 8.474 -0.274 RESID 47 (M): N 117.675 117.675 116.144 1.531 RESID 47 (M): HA 4.141 4.141 4.054 0.087 RESID 47 (M): C 177.030 177.030 177.874 -0.844 RESID 47 (M): CA 57.924 57.924 58.294 -0.370 RESID 47 (M): CB 31.672 31.672 32.487 -0.815 RESID 47 (M): H 8.330 8.330 8.111 0.219 RESID 48 (M): N 117.614 117.614 118.463 -0.849 RESID 48 (M): HA 4.343 4.343 4.652 -0.309 RESID 48 (M): C 176.562 176.562 178.189 -1.627 RESID 48 (M): CA 58.942 58.942 56.839 2.103 RESID 48 (M): CB 32.951 32.951 32.423 0.528 RESID 48 (M): H 8.148 8.148 7.617 0.531 RESID 49 (A): N 121.729 121.729 123.616 -1.887 RESID 49 (A): HA 4.220 4.220 4.039 0.181 RESID 49 (A): C 179.111 179.111 179.319 -0.208 RESID 49 (A): CA 54.902 54.902 55.271 -0.369 RESID 49 (A): CB 17.956 17.956 17.634 0.322 RESID 49 (A): H 7.890 7.890 7.825 0.065 RESID 50 (I): N 122.294 122.294 116.426 5.868 RESID 50 (I): HA 3.716 3.716 3.859 -0.143 RESID 50 (I): C 175.507 175.507 178.180 -2.673 RESID 50 (I): CA 64.908 64.908 63.078 1.830 RESID 50 (I): CB 36.664 36.664 36.591 0.073 RESID 50 (I): H 8.428 8.428 7.616 0.812 RESID 51 (E): N 120.060 120.060 120.236 -0.176 RESID 51 (E): HA 4.059 4.059 4.329 -0.270 RESID 51 (E): C 178.398 178.398 179.346 -0.948 RESID 51 (E): CA 60.419 60.419 59.493 0.926 RESID 51 (E): CB 30.212 30.212 30.242 -0.031 RESID 51 (E): H 8.281 8.281 8.132 0.149 RESID 52 (V): N 117.342 117.342 115.501 1.841 RESID 52 (V): HA 3.725 3.725 3.887 -0.162 RESID 52 (V): C 176.701 176.701 177.408 -0.707 RESID 52 (V): CA 65.682 65.682 65.750 -0.068 RESID 52 (V): CB 32.278 32.278 31.539 0.739 RESID 52 (V): H 7.714 7.714 7.608 0.106 RESID 53 (E): N 120.657 120.657 120.340 0.317 RESID 53 (E): HA 3.876 3.876 4.128 -0.252 RESID 53 (E): C 175.734 175.734 177.747 -2.013 RESID 53 (E): CA 58.823 58.823 58.793 0.030 RESID 53 (E): CB 29.817 29.817 29.895 -0.078 RESID 53 (E): H 8.191 8.191 8.108 0.083 RESID 54 (Y): N 111.170 111.170 117.672 -6.502 RESID 54 (Y): HA 4.483 4.483 4.413 0.070 RESID 54 (Y): C 174.031 174.031 176.735 -2.704 RESID 54 (Y): CA 59.478 59.478 59.081 0.397 RESID 54 (Y): CB 39.373 39.373 39.527 -0.154 RESID 54 (Y): H 8.106 8.106 7.684 0.422 RESID 55 (G): N 112.483 112.483 107.835 4.648 RESID 55 (G): C 172.863 172.863 173.995 -1.132 RESID 55 (G): CA 47.593 47.593 45.128 2.465 RESID 55 (G): H 8.047 8.047 8.124 -0.077 RESID 56 (I): N 112.002 112.002 112.851 -0.849 RESID 56 (I): HA 4.692 4.692 4.600 0.092 RESID 56 (I): C 171.179 171.179 173.232 -2.053 RESID 56 (I): CA 58.776 58.776 58.233 0.544 RESID 56 (I): CB 42.063 42.063 41.175 0.888 RESID 56 (I): H 7.491 7.491 7.620 -0.129 RESID 57 (D): N 119.662 119.662 120.500 -0.838 RESID 57 (D): HA 4.940 4.940 5.056 -0.116 RESID 57 (D): C 174.016 174.016 174.983 -0.967 RESID 57 (D): CA 52.946 52.946 53.488 -0.542 RESID 57 (D): CB 43.115 43.115 43.609 -0.494 RESID 57 (D): H 8.314 8.314 8.452 -0.138 RESID 58 (I): N 125.903 125.903 124.052 1.851 RESID 58 (I): HA 4.360 4.360 4.492 -0.132 RESID 58 (I): C 170.591 170.591 173.895 -3.304 RESID 58 (I): CA 59.354 59.354 58.217 1.137 RESID 58 (I): CB 37.984 37.984 40.396 -2.412 RESID 58 (I): H 9.901 9.901 8.647 1.254 RESID 59 (P): HA 4.536 4.536 4.693 -0.157 RESID 59 (P): C 175.502 175.502 177.048 -1.546 RESID 59 (P): CA 62.523 62.523 62.014 0.509 RESID 59 (P): CB 32.790 32.790 32.694 0.096 RESID 60 (D): N 122.930 122.930 120.269 2.661 RESID 60 (D): HA 4.233 4.233 4.298 -0.065 RESID 60 (D): C 175.742 175.742 178.361 -2.619 RESID 60 (D): CA 57.966 57.966 57.167 0.799 RESID 60 (D): CB 40.410 40.410 40.325 0.085 RESID 60 (D): H 8.880 8.880 8.737 0.143 RESID 61 (D): N 115.336 115.336 119.252 -3.916 RESID 61 (D): HA 4.342 4.342 4.425 -0.083 RESID 61 (D): C 176.158 176.158 177.471 -1.313 RESID 61 (D): CA 56.199 56.199 56.960 -0.761 RESID 61 (D): CB 39.990 39.990 40.708 -0.718 RESID 61 (D): H 8.736 8.736 8.525 0.211 RESID 62 (E): N 118.044 118.044 116.346 1.698 RESID 62 (E): HA 4.237 4.237 4.343 -0.106 RESID 62 (E): C 177.114 177.114 177.044 0.070 RESID 62 (E): CA 57.354 57.354 54.862 2.492 RESID 62 (E): CB 29.151 29.151 28.671 0.480 RESID 62 (E): H 7.419 7.419 7.978 -0.559 RESID 63 (A): N 123.014 123.014 123.622 -0.608 RESID 63 (A): HA 3.708 3.708 4.120 -0.412 RESID 63 (A): C 177.936 177.936 178.104 -0.168 RESID 63 (A): CA 55.400 55.400 54.782 0.618 RESID 63 (A): CB 18.245 18.245 18.608 -0.363 RESID 63 (A): H 8.338 8.338 7.268 1.070 RESID 64 (T): N 107.396 107.396 106.220 1.176 RESID 64 (T): HA 4.038 4.038 4.353 -0.315 RESID 64 (T): C 173.058 173.058 175.941 -2.883 RESID 64 (T): CA 64.120 64.120 62.583 1.537 RESID 64 (T): CB 69.241 69.241 69.115 0.126 RESID 64 (T): H 7.534 7.534 7.800 -0.266 RESID 65 (K): N 118.248 118.248 120.483 -2.235 RESID 65 (K): HA 4.233 4.233 4.146 0.087 RESID 65 (K): C 174.655 174.655 175.623 -0.968 RESID 65 (K): CA 56.591 56.591 57.742 -1.151 RESID 65 (K): CB 33.090 33.090 32.613 0.477 RESID 65 (K): H 7.201 7.201 7.891 -0.690 RESID 66 (I): N 121.918 121.918 112.350 9.568 RESID 66 (I): HA 3.872 3.872 4.518 -0.646 RESID 66 (I): C 172.490 172.490 174.968 -2.478 RESID 66 (I): CA 62.250 62.250 59.364 2.886 RESID 66 (I): CB 37.132 37.132 37.898 -0.766 RESID 66 (I): H 7.323 7.323 7.213 0.110 RESID 67 (K): N 126.438 126.438 120.396 6.042 RESID 67 (K): HA 4.787 4.787 4.282 0.505 RESID 67 (K): C 176.156 176.156 176.910 -0.754 RESID 67 (K): CA 56.078 56.078 58.278 -2.200 RESID 67 (K): CB 35.435 35.435 32.874 2.561 RESID 67 (K): H 9.625 9.625 8.075 1.550 RESID 68 (T): N 111.201 111.201 110.946 0.255 RESID 68 (T): HA 5.041 5.041 4.467 0.574 RESID 68 (T): C 173.425 173.425 175.420 -1.995 RESID 68 (T): CA 58.436 58.436 61.218 -2.782 RESID 68 (T): CB 73.683 73.683 70.878 2.805 RESID 68 (T): H 8.308 8.308 7.655 0.653 RESID 69 (V): N 120.740 120.740 123.429 -2.689 RESID 69 (V): HA 3.456 3.456 3.701 -0.245 RESID 69 (V): C 176.481 176.481 177.693 -1.212 RESID 69 (V): CA 67.506 67.506 66.955 0.551 RESID 69 (V): CB 31.255 31.255 31.326 -0.071 RESID 69 (V): H 7.685 7.685 8.519 -0.834 RESID 70 (S): N 114.441 114.441 114.006 0.435 RESID 70 (S): HA 4.094 4.094 4.292 -0.198 RESID 70 (S): C 174.461 174.461 176.136 -1.675 RESID 70 (S): CA 61.222 61.222 61.556 -0.334 RESID 70 (S): CB 62.761 62.761 63.064 -0.303 RESID 70 (S): H 8.866 8.866 8.115 0.751 RESID 71 (D): N 121.065 121.065 122.905 -1.840 RESID 71 (D): HA 4.434 4.434 4.651 -0.217 RESID 71 (D): C 177.272 177.272 178.458 -1.186 RESID 71 (D): CA 57.801 57.801 56.467 1.334 RESID 71 (D): CB 41.976 41.976 40.803 1.173 RESID 71 (D): H 8.094 8.094 7.776 0.318 RESID 72 (V): N 120.351 120.351 121.418 -1.067 RESID 72 (V): HA 3.706 3.706 3.590 0.116 RESID 72 (V): C 174.409 174.409 177.449 -3.040 RESID 72 (V): CA 66.232 66.232 67.003 -0.771 RESID 72 (V): CB 31.733 31.733 31.907 -0.174 RESID 72 (V): H 7.714 7.714 8.438 -0.724 RESID 73 (I): N 120.114 120.114 116.684 3.430 RESID 73 (I): HA 3.365 3.365 3.785 -0.420 RESID 73 (I): C 175.111 175.111 178.427 -3.316 RESID 73 (I): CA 66.114 66.114 63.233 2.881 RESID 73 (I): CB 38.264 38.264 36.289 1.975 RESID 73 (I): H 7.710 7.710 7.580 0.130 RESID 74 (K): N 118.158 118.158 121.243 -3.085 RESID 74 (K): HA 3.863 3.863 4.040 -0.177 RESID 74 (K): C 175.814 175.814 178.757 -2.943 RESID 74 (K): CA 59.868 59.868 59.319 0.549 RESID 74 (K): CB 32.727 32.727 32.399 0.328 RESID 74 (K): H 8.422 8.422 7.528 0.894 RESID 75 (Y): N 119.834 119.834 120.453 -0.619 RESID 75 (Y): HA 3.959 3.959 4.325 -0.366 RESID 75 (Y): C 176.122 176.122 177.961 -1.839 RESID 75 (Y): CA 62.025 62.025 61.390 0.635 RESID 75 (Y): CB 38.891 38.891 39.517 -0.627 RESID 75 (Y): H 7.701 7.701 8.100 -0.399 RESID 76 (I): N 117.609 117.609 118.732 -1.123 RESID 76 (I): HA 3.255 3.255 3.348 -0.093 RESID 76 (I): C 176.730 176.730 177.415 -0.685 RESID 76 (I): CA 65.383 65.383 65.268 0.115 RESID 76 (I): CB 38.797 38.797 37.262 1.535 RESID 76 (I): H 8.032 8.032 8.636 -0.604 RESID 77 (K): N 117.750 117.750 120.323 -2.573 RESID 77 (K): HA 3.804 3.804 3.853 -0.049 RESID 77 (K): C 177.793 177.793 179.245 -1.452 RESID 77 (K): CA 60.288 60.288 59.809 0.479 RESID 77 (K): CB 32.504 32.504 31.869 0.635 RESID 77 (K): H 8.353 8.353 7.504 0.849 RESID 78 (E): N 117.517 117.517 117.216 0.301 RESID 78 (E): HA 4.048 4.048 4.037 0.011 RESID 78 (E): C 175.974 175.974 177.824 -1.850 RESID 78 (E): CA 58.352 58.352 58.053 0.299 RESID 78 (E): CB 29.598 29.598 28.851 0.747 RESID 78 (E): H 8.057 8.057 7.959 0.098 RESID 79 (R): N 117.613 117.613 117.678 -0.065 RESID 79 (R): HA 4.271 4.271 3.980 0.291 RESID 79 (R): C 174.583 174.583 176.738 -2.155 RESID 79 (R): CA 55.965 55.965 56.332 -0.367 RESID 79 (R): CB 30.171 30.171 30.291 -0.120 RESID 79 (R): H 7.544 7.544 7.340 0.204 RESID 80 (Q): N 119.495 119.495 119.282 0.213 RESID 80 (Q): HA 4.400 4.400 4.202 0.198 RESID 80 (Q): C 173.178 173.178 175.516 -2.338 RESID 80 (Q): CA 56.114 56.114 55.867 0.247 RESID 80 (Q): CB 29.391 29.391 28.773 0.618 RESID 80 (Q): H 7.675 7.675 7.672 0.003 N HA C CA CB H RESID 5 (D): 0.699 0.195 -3.148 -3.099 0.441 -0.185 RESID 6 (K): 5.504 0.052 -1.905 -0.014 0.529 0.114 RESID 7 (I): 2.245 0.261 -2.771 -0.390 -0.146 0.245 RESID 8 (E): 0.786 -0.228 -3.791 0.665 0.517 0.385 RESID 9 (Q): -4.232 -0.355 -1.921 1.375 -0.107 0.138 RESID 10 (K): -0.906 -0.014 -1.595 0.137 -0.538 -0.364 RESID 11 (V): -1.862 -0.296 -0.823 2.179 -1.262 1.236 RESID 12 (I): -0.882 -0.302 -1.585 3.634 -0.715 0.920 RESID 13 (E): -0.561 -0.166 -0.420 1.306 -0.051 -0.491 RESID 14 (M): 1.005 0.052 -1.278 1.145 1.153 1.169 RESID 15 (V): 1.312 -0.053 -2.541 0.038 0.459 1.247 RESID 16 (A): 1.174 -0.564 -1.719 1.381 -0.247 0.726 RESID 17 (E): -0.504 -0.203 -0.011 2.268 0.114 0.098 RESID 18 (K): -2.631 0.210 -0.822 -1.614 -1.257 0.696 RESID 19 (L): -3.369 0.117 -1.129 1.278 -0.801 0.728 RESID 20 (N): -0.110 -0.036 -1.545 0.045 -0.220 -0.403 RESID 21 (K): -3.122 0.277 -2.575 -2.559 1.211 0.916 RESID 22 (D): -5.143 -0.021 -2.526 -0.355 -0.576 -0.589 RESID 23 (K): 0.565 -0.333 -0.954 0.927 0.414 0.056 RESID 24 (A): -1.364 -0.213 -0.283 1.527 -0.103 0.548 RESID 25 (I): -6.010 0.179 -2.073 -1.042 -1.626 -0.280 RESID 26 (I): -0.068 -0.045 -2.943 -0.550 1.389 -0.185 RESID 27 (T): -1.296 0.129 -0.648 -0.905 1.298 0.852 RESID 28 (T): 1.158 -0.309 -2.693 0.705 -1.420 0.494 RESID 29 (D): -2.749 0.119 -2.390 -1.311 1.151 -0.463 RESID 30 (S): 4.391 -0.109 -2.873 2.060 1.556 -0.006 RESID 31 (R): 3.796 0.512 0.147 -0.680 0.632 2.975 RESID 32 (F): 6.175 -0.220 -3.960 2.527 0.233 0.204 RESID 33 (I): -3.411 0.244 0.533 0.685 -0.991 1.194 RESID 34 (E): -1.741 -0.268 -2.519 3.866 -0.806 1.634 RESID 35 (D): -7.805 0.637 -2.647 -0.640 0.609 -0.746 RESID 36 (L): -2.945 -0.087 -3.255 -0.382 -1.131 -0.096 RESID 37 (K): -1.378 0.092 -1.243 -0.840 -0.601 -0.212 RESID 38 (A): -0.946 0.238 -1.186 -0.702 0.700 0.607 RESID 39 (D): 2.715 -0.073 -1.100 -0.990 -0.101 0.859 RESID 40 (S): 1.735 -0.096 -1.639 -0.827 2.078 0.337 RESID 41 (L): 7.091 -0.038 -2.315 0.756 -0.351 0.302 RESID 42 (D): 0.738 -0.133 -1.517 -0.260 0.702 -0.486 RESID 43 (T): -2.310 -0.432 ----- 0.732 -0.056 0.277 RESID 44 (V): ----- -0.079 -1.097 1.048 0.918 ----- RESID 45 (E): -0.201 -0.148 -0.714 0.996 -0.701 0.253 RESID 46 (L): 1.078 0.053 -4.115 0.422 -0.754 -0.274 RESID 47 (M): 1.531 0.087 -0.844 -0.370 -0.815 0.219 RESID 48 (M): -0.849 -0.309 -1.627 2.103 0.528 0.531 RESID 49 (A): -1.887 0.181 -0.208 -0.369 0.322 0.065 RESID 50 (I): 5.868 -0.143 -2.673 1.830 0.073 0.812 RESID 51 (E): -0.176 -0.270 -0.948 0.926 -0.031 0.149 RESID 52 (V): 1.841 -0.162 -0.707 -0.068 0.739 0.106 RESID 53 (E): 0.317 -0.252 -2.013 0.030 -0.078 0.083 RESID 54 (Y): -6.502 0.070 -2.704 0.397 -0.154 0.422 RESID 55 (G): 4.648 ----- -1.132 2.465 ----- -0.077 RESID 56 (I): -0.849 0.092 -2.053 0.544 0.888 -0.129 RESID 57 (D): -0.838 -0.116 -0.967 -0.542 -0.494 -0.138 RESID 58 (I): 1.851 -0.132 -3.304 1.137 -2.412 1.254 RESID 59 (P): ----- -0.157 -1.546 0.509 0.096 ----- RESID 60 (D): 2.661 -0.065 -2.619 0.799 0.085 0.143 RESID 61 (D): -3.916 -0.083 -1.313 -0.761 -0.718 0.211 RESID 62 (E): 1.698 -0.106 0.070 2.492 0.480 -0.559 RESID 63 (A): -0.608 -0.412 -0.168 0.618 -0.363 1.070 RESID 64 (T): 1.176 -0.315 -2.883 1.537 0.126 -0.266 RESID 65 (K): -2.235 0.087 -0.968 -1.151 0.477 -0.690 RESID 66 (I): 9.568 -0.646 -2.478 2.886 -0.766 0.110 RESID 67 (K): 6.042 0.505 -0.754 -2.200 2.561 1.550 RESID 68 (T): 0.255 0.574 -1.995 -2.782 2.805 0.653 RESID 69 (V): -2.689 -0.245 -1.212 0.551 -0.071 -0.834 RESID 70 (S): 0.435 -0.198 -1.675 -0.334 -0.303 0.751 RESID 71 (D): -1.840 -0.217 -1.186 1.334 1.173 0.318 RESID 72 (V): -1.067 0.116 -3.040 -0.771 -0.174 -0.724 RESID 73 (I): 3.430 -0.420 -3.316 2.881 1.975 0.130 RESID 74 (K): -3.085 -0.177 -2.943 0.549 0.328 0.894 RESID 75 (Y): -0.619 -0.366 -1.839 0.635 -0.627 -0.399 RESID 76 (I): -1.123 -0.093 -0.685 0.115 1.535 -0.604 RESID 77 (K): -2.573 -0.049 -1.452 0.479 0.635 0.849 RESID 78 (E): 0.301 0.011 -1.850 0.299 0.747 0.098 RESID 79 (R): -0.065 0.291 -2.155 -0.367 -0.120 0.204 RESID 80 (Q): 0.213 0.198 -2.338 0.247 0.618 0.003 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 74 Average Difference: 0.033 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 78 Average Difference: 0.052 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 2.030 ppm Count: 76 Average Difference: 1.755 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 77 Average Difference: -0.390 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 76 Average Difference: -0.137 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 74 Average Difference: -0.279 +/- 0.660 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.266 -0.067 RESID 4 (T): C 172.396 172.396 173.692 -1.296 RESID 4 (T): CA 62.877 62.877 63.502 -0.625 RESID 4 (T): CB 69.501 69.501 68.795 0.706 RESID 5 (D): N 123.982 123.982 125.246 -1.264 RESID 5 (D): HA 4.560 4.560 4.729 -0.169 RESID 5 (D): C 174.716 174.716 177.549 -2.833 RESID 5 (D): CA 54.733 54.733 55.600 -0.867 RESID 5 (D): CB 41.451 41.451 42.395 -0.944 RESID 5 (D): H 8.457 8.457 8.007 0.450 RESID 6 (K): N 122.949 122.949 121.388 1.561 RESID 6 (K): HA 4.141 4.141 4.041 0.100 RESID 6 (K): C 177.076 177.076 178.165 -1.089 RESID 6 (K): CA 58.725 58.725 58.729 -0.004 RESID 6 (K): CB 32.481 32.481 32.284 0.197 RESID 6 (K): H 8.421 8.421 8.402 0.019 RESID 7 (I): N 121.024 121.024 117.889 3.135 RESID 7 (I): HA 4.036 4.036 3.836 0.200 RESID 7 (I): C 174.780 174.780 177.833 -3.053 RESID 7 (I): CA 64.418 64.418 64.464 -0.046 RESID 7 (I): CB 37.541 37.541 37.696 -0.155 RESID 7 (I): H 8.055 8.055 8.122 -0.067 RESID 8 (E): N 119.901 119.901 118.435 1.466 RESID 8 (E): HA 3.620 3.620 3.982 -0.362 RESID 8 (E): C 175.403 175.403 177.671 -2.268 RESID 8 (E): CA 60.226 60.226 59.012 1.214 RESID 8 (E): CB 29.793 29.793 29.583 0.210 RESID 8 (E): H 8.178 8.178 7.977 0.201 RESID 9 (Q): N 114.019 114.019 116.837 -2.818 RESID 9 (Q): HA 3.887 3.887 4.386 -0.499 RESID 9 (Q): C 176.383 176.383 177.985 -1.602 RESID 9 (Q): CA 59.031 59.031 57.316 1.715 RESID 9 (Q): CB 28.829 28.829 29.616 -0.787 RESID 9 (Q): H 7.923 7.923 7.549 0.374 RESID 10 (K): N 119.999 119.999 122.079 -2.080 RESID 10 (K): HA 4.182 4.182 4.088 0.094 RESID 10 (K): C 176.671 176.671 178.550 -1.879 RESID 10 (K): CA 58.067 58.067 58.985 -0.918 RESID 10 (K): CB 31.522 31.522 32.396 -0.874 RESID 10 (K): H 7.783 7.783 8.223 -0.440 RESID 11 (V): N 119.291 119.291 121.677 -2.386 RESID 11 (V): HA 3.602 3.602 3.846 -0.244 RESID 11 (V): C 176.092 176.092 176.992 -0.900 RESID 11 (V): CA 67.715 67.715 65.323 2.392 RESID 11 (V): CB 30.791 30.791 31.247 -0.456 RESID 11 (V): H 8.928 8.928 7.694 1.234 RESID 12 (I): N 119.163 119.163 119.624 -0.461 RESID 12 (I): HA 3.413 3.413 3.749 -0.336 RESID 12 (I): C 175.417 175.417 177.320 -1.903 RESID 12 (I): CA 68.032 68.032 64.944 3.088 RESID 12 (I): CB 37.135 37.135 37.713 -0.578 RESID 12 (I): H 8.255 8.255 7.524 0.731 RESID 13 (E): N 118.515 118.515 119.071 -0.556 RESID 13 (E): HA 3.868 3.868 4.104 -0.236 RESID 13 (E): C 177.514 177.514 177.919 -0.405 RESID 13 (E): CA 60.145 60.145 58.497 1.648 RESID 13 (E): CB 29.487 29.487 29.325 0.163 RESID 13 (E): H 7.821 7.821 7.953 -0.132 RESID 14 (M): N 120.174 120.174 118.853 1.321 RESID 14 (M): HA 4.168 4.168 4.196 -0.028 RESID 14 (M): C 176.631 176.631 177.766 -1.135 RESID 14 (M): CA 59.409 59.409 58.188 1.222 RESID 14 (M): CB 33.931 33.931 33.058 0.873 RESID 14 (M): H 8.610 8.610 7.497 1.113 RESID 15 (V): N 120.579 120.579 118.647 1.932 RESID 15 (V): HA 3.441 3.441 3.651 -0.210 RESID 15 (V): C 175.086 175.086 177.840 -2.754 RESID 15 (V): CA 67.096 67.096 65.876 1.220 RESID 15 (V): CB 31.481 31.481 30.622 0.859 RESID 15 (V): H 8.975 8.975 8.313 0.662 RESID 16 (A): N 121.102 121.102 120.920 0.182 RESID 16 (A): HA 3.778 3.778 4.509 -0.731 RESID 16 (A): C 178.027 178.027 178.637 -0.610 RESID 16 (A): CA 55.944 55.944 54.337 1.607 RESID 16 (A): CB 18.234 18.234 18.701 -0.467 RESID 16 (A): H 8.387 8.387 7.555 0.832 RESID 17 (E): N 115.683 115.683 117.166 -1.483 RESID 17 (E): HA 4.102 4.102 4.351 -0.249 RESID 17 (E): C 177.810 177.810 177.688 0.122 RESID 17 (E): CA 59.241 59.241 57.044 2.197 RESID 17 (E): CB 30.175 30.175 30.049 0.126 RESID 17 (E): H 8.043 8.043 7.968 0.075 RESID 18 (K): N 116.582 116.582 118.698 -2.116 RESID 18 (K): HA 4.186 4.186 4.083 0.103 RESID 18 (K): C 175.949 175.949 176.608 -0.659 RESID 18 (K): CA 57.029 57.029 58.597 -1.568 RESID 18 (K): CB 31.479 31.479 33.091 -1.612 RESID 18 (K): H 8.669 8.669 7.949 0.720 RESID 19 (L): N 113.633 113.633 118.481 -4.848 RESID 19 (L): HA 4.491 4.491 4.227 0.264 RESID 19 (L): C 174.261 174.261 175.218 -0.957 RESID 19 (L): CA 54.230 54.230 53.134 1.096 RESID 19 (L): CB 40.477 40.477 40.959 -0.482 RESID 19 (L): H 8.226 8.226 7.227 0.999 RESID 20 (N): N 117.866 117.866 117.906 -0.040 RESID 20 (N): HA 4.416 4.416 4.452 -0.036 RESID 20 (N): C 172.278 172.278 174.097 -1.819 RESID 20 (N): CA 54.058 54.058 54.159 -0.101 RESID 20 (N): CB 36.788 36.788 37.395 -0.607 RESID 20 (N): H 7.616 7.616 8.127 -0.511 RESID 21 (K): N 117.035 117.035 119.969 -2.934 RESID 21 (K): HA 4.717 4.717 4.369 0.348 RESID 21 (K): C 173.009 173.009 175.860 -2.851 RESID 21 (K): CA 52.589 52.589 55.158 -2.570 RESID 21 (K): CB 36.114 36.114 33.711 2.403 RESID 21 (K): H 8.473 8.473 7.364 1.109 RESID 22 (D): N 120.954 120.954 126.603 -5.649 RESID 22 (D): HA 4.422 4.422 4.487 -0.065 RESID 22 (D): C 175.257 175.257 177.565 -2.308 RESID 22 (D): CA 54.220 54.220 54.970 -0.750 RESID 22 (D): CB 41.895 41.895 42.723 -0.828 RESID 22 (D): H 8.261 8.261 8.837 -0.576 RESID 23 (K): N 125.865 125.865 121.648 4.217 RESID 23 (K): HA 3.742 3.742 4.020 -0.278 RESID 23 (K): C 175.599 175.599 176.713 -1.114 RESID 23 (K): CA 59.607 59.607 58.373 1.234 RESID 23 (K): CB 32.184 32.184 31.903 0.281 RESID 23 (K): H 8.697 8.697 8.582 0.115 RESID 24 (A): N 118.731 118.731 120.986 -2.255 RESID 24 (A): HA 4.110 4.110 4.245 -0.135 RESID 24 (A): C 177.449 177.449 178.140 -0.691 RESID 24 (A): CA 54.192 54.192 53.509 0.683 RESID 24 (A): CB 19.018 19.018 19.209 -0.191 RESID 24 (A): H 8.509 8.509 7.666 0.843 RESID 25 (I): N 110.020 110.020 116.008 -5.988 RESID 25 (I): HA 4.406 4.406 4.209 0.197 RESID 25 (I): C 173.524 173.524 175.794 -2.270 RESID 25 (I): CA 60.373 60.373 61.440 -1.067 RESID 25 (I): CB 38.423 38.423 39.879 -1.456 RESID 25 (I): H 7.562 7.562 7.844 -0.282 RESID 26 (I): N 122.932 122.932 122.431 0.501 RESID 26 (I): HA 3.961 3.961 3.935 0.026 RESID 26 (I): C 172.610 172.610 175.701 -3.091 RESID 26 (I): CA 61.520 61.520 61.895 -0.374 RESID 26 (I): CB 37.367 37.367 35.187 2.180 RESID 26 (I): H 7.377 7.377 7.547 -0.170 RESID 27 (T): N 116.747 116.747 117.731 -0.984 RESID 27 (T): HA 4.857 4.857 4.806 0.051 RESID 27 (T): C 174.186 174.186 176.085 -1.899 RESID 27 (T): CA 58.917 58.917 59.781 -0.863 RESID 27 (T): CB 72.257 72.257 72.184 0.073 RESID 27 (T): H 8.549 8.549 8.212 0.337 RESID 28 (T): N 110.578 110.578 113.611 -3.033 RESID 28 (T): HA 3.743 3.743 3.991 -0.248 RESID 28 (T): C 172.642 172.642 174.933 -2.291 RESID 28 (T): CA 65.306 65.306 64.950 0.356 RESID 28 (T): CB 67.621 67.621 68.827 -1.206 RESID 28 (T): H 8.817 8.817 8.861 -0.044 RESID 29 (D): N 117.036 117.036 119.023 -1.987 RESID 29 (D): HA 4.719 4.719 4.775 -0.056 RESID 29 (D): C 174.246 174.246 175.336 -1.090 RESID 29 (D): CA 54.208 54.208 53.150 1.058 RESID 29 (D): CB 41.567 41.567 40.759 0.808 RESID 29 (D): H 7.777 7.777 8.107 -0.330 RESID 30 (S): N 117.171 117.171 117.065 0.106 RESID 30 (S): HA 4.063 4.063 4.217 -0.154 RESID 30 (S): C 171.138 171.138 174.543 -3.405 RESID 30 (S): CA 61.581 61.581 60.136 1.446 RESID 30 (S): CB 63.349 63.349 63.358 -0.009 RESID 30 (S): H 7.619 7.619 7.888 -0.269 RESID 31 (R): N 124.648 124.648 127.047 -2.399 RESID 31 (R): HA 4.644 4.644 4.264 0.380 RESID 31 (R): C 176.660 176.660 176.938 -0.278 RESID 31 (R): CA 54.323 54.323 54.361 -0.038 RESID 31 (R): CB 30.539 30.539 29.508 1.031 RESID 31 (R): H 10.379 10.379 8.317 2.062 RESID 32 (F): N 124.068 124.068 118.561 5.507 RESID 32 (F): HA 3.964 3.964 4.186 -0.222 RESID 32 (F): C 173.376 173.376 177.385 -4.009 RESID 32 (F): CA 62.578 62.578 60.091 2.487 RESID 32 (F): CB 38.147 38.147 37.877 0.270 RESID 32 (F): H 7.833 7.833 7.106 0.727 RESID 33 (I): N 116.395 116.395 119.938 -3.543 RESID 33 (I): HA 4.044 4.044 3.815 0.229 RESID 33 (I): C 178.005 178.005 177.265 0.740 RESID 33 (I): CA 64.293 64.293 63.829 0.464 RESID 33 (I): CB 36.905 36.905 37.850 -0.945 RESID 33 (I): H 8.696 8.696 7.665 1.031 RESID 34 (E): N 117.346 117.346 119.135 -1.789 RESID 34 (E): HA 3.859 3.859 4.114 -0.255 RESID 34 (E): C 175.723 175.723 177.661 -1.938 RESID 34 (E): CA 62.485 62.485 58.619 3.866 RESID 34 (E): CB 29.032 29.032 29.722 -0.690 RESID 34 (E): H 9.408 9.408 7.774 1.634 RESID 35 (D): N 112.053 112.053 119.338 -7.285 RESID 35 (D): HA 5.026 5.026 4.459 0.567 RESID 35 (D): C 175.237 175.237 177.869 -2.632 RESID 35 (D): CA 55.996 55.996 56.553 -0.557 RESID 35 (D): CB 41.508 41.508 40.949 0.559 RESID 35 (D): H 7.527 7.527 8.278 -0.751 RESID 36 (L): N 115.898 115.898 118.286 -2.388 RESID 36 (L): HA 4.274 4.274 4.363 -0.089 RESID 36 (L): C 172.955 172.955 176.316 -3.361 RESID 36 (L): CA 54.739 54.739 55.139 -0.400 RESID 36 (L): CB 40.891 40.891 42.607 -1.716 RESID 36 (L): H 7.648 7.648 7.785 -0.137 RESID 37 (K): N 114.307 114.307 116.401 -2.094 RESID 37 (K): HA 4.207 4.207 4.098 0.109 RESID 37 (K): C 174.539 174.539 175.295 -0.756 RESID 37 (K): CA 55.942 55.942 56.807 -0.865 RESID 37 (K): CB 28.513 28.513 29.118 -0.605 RESID 37 (K): H 7.247 7.247 7.466 -0.219 RESID 38 (A): N 121.453 121.453 121.666 -0.213 RESID 38 (A): HA 4.392 4.392 4.164 0.228 RESID 38 (A): C 175.605 175.605 177.605 -2.000 RESID 38 (A): CA 52.008 52.008 52.842 -0.834 RESID 38 (A): CB 20.568 20.568 19.846 0.722 RESID 38 (A): H 8.442 8.442 7.548 0.894 RESID 39 (D): N 123.391 123.391 123.949 -0.558 RESID 39 (D): HA 4.782 4.782 4.511 0.271 RESID 39 (D): C 175.798 175.798 177.219 -1.421 RESID 39 (D): CA 52.823 52.823 54.395 -1.572 RESID 39 (D): CB 42.613 42.613 41.521 1.092 RESID 39 (D): H 9.038 9.038 8.494 0.544 RESID 40 (S): N 116.961 116.961 113.655 3.306 RESID 40 (S): HA 4.226 4.226 4.444 -0.218 RESID 40 (S): C 174.197 174.197 176.452 -2.255 RESID 40 (S): CA 60.234 60.234 60.349 -0.115 RESID 40 (S): CB 65.619 65.619 63.547 2.072 RESID 40 (S): H 8.936 8.936 8.448 0.488 RESID 41 (L): N 124.152 124.152 118.185 5.967 RESID 41 (L): HA 4.187 4.187 4.566 -0.379 RESID 41 (L): C 175.316 175.316 177.036 -1.720 RESID 41 (L): CA 57.873 57.873 57.339 0.534 RESID 41 (L): CB 41.085 41.085 41.276 -0.191 RESID 41 (L): H 8.279 8.279 7.912 0.367 RESID 42 (D): N 120.193 120.193 118.138 2.055 RESID 42 (D): HA 4.415 4.415 4.579 -0.164 RESID 42 (D): C 176.858 176.858 178.184 -1.326 RESID 42 (D): CA 57.144 57.144 56.652 0.492 RESID 42 (D): CB 40.895 40.895 40.761 0.134 RESID 42 (D): H 8.002 8.002 8.550 -0.548 RESID 43 (T): N 112.919 112.919 114.509 -1.590 RESID 43 (T): HA 3.554 3.554 3.960 -0.406 RESID 43 (T): CA 66.658 66.658 65.781 0.877 RESID 43 (T): CB 68.423 68.423 68.636 -0.213 RESID 43 (T): H 7.939 7.939 7.589 0.350 RESID 44 (V): HA 3.645 3.645 3.725 -0.080 RESID 44 (V): C 176.576 176.576 177.624 -1.048 RESID 44 (V): CA 66.873 66.873 65.409 1.464 RESID 44 (V): CB 31.658 31.658 30.669 0.989 RESID 45 (E): N 119.120 119.120 120.351 -1.231 RESID 45 (E): HA 4.060 4.060 4.198 -0.138 RESID 45 (E): C 178.332 178.332 178.805 -0.473 RESID 45 (E): CA 59.618 59.618 58.645 0.973 RESID 45 (E): CB 29.229 29.229 30.005 -0.776 RESID 45 (E): H 7.867 7.867 7.695 0.172 RESID 46 (L): N 121.527 121.527 120.583 0.944 RESID 46 (L): HA 3.997 3.997 3.971 0.026 RESID 46 (L): C 175.472 175.472 179.575 -4.103 RESID 46 (L): CA 58.391 58.391 58.231 0.160 RESID 46 (L): CB 41.312 41.312 42.135 -0.823 RESID 46 (L): H 8.200 8.200 8.150 0.050 RESID 47 (M): N 117.675 117.675 115.489 2.186 RESID 47 (M): HA 4.141 4.141 4.033 0.108 RESID 47 (M): C 177.030 177.030 178.487 -1.457 RESID 47 (M): CA 57.924 57.924 58.340 -0.416 RESID 47 (M): CB 31.672 31.672 32.264 -0.592 RESID 47 (M): H 8.330 8.330 8.560 -0.230 RESID 48 (M): N 117.614 117.614 119.831 -2.217 RESID 48 (M): HA 4.343 4.343 4.172 0.171 RESID 48 (M): C 176.562 176.562 177.708 -1.146 RESID 48 (M): CA 58.942 58.942 57.868 1.073 RESID 48 (M): CB 32.951 32.951 31.699 1.252 RESID 48 (M): H 8.148 8.148 7.732 0.416 RESID 49 (A): N 121.729 121.729 122.306 -0.577 RESID 49 (A): HA 4.220 4.220 4.038 0.182 RESID 49 (A): C 179.111 179.111 179.430 -0.319 RESID 49 (A): CA 54.902 54.902 54.987 -0.085 RESID 49 (A): CB 17.956 17.956 17.812 0.144 RESID 49 (A): H 7.890 7.890 7.832 0.058 RESID 50 (I): N 122.294 122.294 116.876 5.418 RESID 50 (I): HA 3.716 3.716 3.918 -0.202 RESID 50 (I): C 175.507 175.507 178.066 -2.559 RESID 50 (I): CA 64.908 64.908 63.011 1.897 RESID 50 (I): CB 36.664 36.664 36.494 0.170 RESID 50 (I): H 8.428 8.428 7.885 0.543 RESID 51 (E): N 120.060 120.060 120.090 -0.030 RESID 51 (E): HA 4.059 4.059 4.327 -0.268 RESID 51 (E): C 178.398 178.398 179.322 -0.924 RESID 51 (E): CA 60.419 60.419 58.726 1.693 RESID 51 (E): CB 30.212 30.212 29.790 0.422 RESID 51 (E): H 8.281 8.281 8.353 -0.072 RESID 52 (V): N 117.342 117.342 116.438 0.904 RESID 52 (V): HA 3.725 3.725 3.962 -0.237 RESID 52 (V): C 176.701 176.701 177.637 -0.936 RESID 52 (V): CA 65.682 65.682 64.551 1.131 RESID 52 (V): CB 32.278 32.278 30.792 1.486 RESID 52 (V): H 7.714 7.714 7.641 0.073 RESID 53 (E): N 120.657 120.657 120.178 0.479 RESID 53 (E): HA 3.876 3.876 4.141 -0.265 RESID 53 (E): C 175.734 175.734 177.636 -1.902 RESID 53 (E): CA 58.823 58.823 58.679 0.144 RESID 53 (E): CB 29.817 29.817 30.000 -0.183 RESID 53 (E): H 8.191 8.191 8.093 0.098 RESID 54 (Y): N 111.170 111.170 117.825 -6.655 RESID 54 (Y): HA 4.483 4.483 4.456 0.027 RESID 54 (Y): C 174.031 174.031 176.341 -2.310 RESID 54 (Y): CA 59.478 59.478 58.812 0.666 RESID 54 (Y): CB 39.373 39.373 39.448 -0.075 RESID 54 (Y): H 8.106 8.106 7.749 0.357 RESID 55 (G): N 112.483 112.483 108.385 4.098 RESID 55 (G): C 172.863 172.863 174.321 -1.458 RESID 55 (G): CA 47.593 47.593 45.383 2.210 RESID 55 (G): H 8.047 8.047 8.013 0.034 RESID 56 (I): N 112.002 112.002 113.249 -1.247 RESID 56 (I): HA 4.692 4.692 4.576 0.116 RESID 56 (I): C 171.179 171.179 173.596 -2.417 RESID 56 (I): CA 58.776 58.776 58.190 0.586 RESID 56 (I): CB 42.063 42.063 40.740 1.323 RESID 56 (I): H 7.491 7.491 7.303 0.188 RESID 57 (D): N 119.662 119.662 120.334 -0.672 RESID 57 (D): HA 4.940 4.940 4.863 0.077 RESID 57 (D): C 174.016 174.016 174.917 -0.901 RESID 57 (D): CA 52.946 52.946 53.875 -0.929 RESID 57 (D): CB 43.115 43.115 42.924 0.191 RESID 57 (D): H 8.314 8.314 8.406 -0.092 RESID 58 (I): N 125.903 125.903 125.533 0.370 RESID 58 (I): HA 4.360 4.360 4.510 -0.150 RESID 58 (I): C 170.591 170.591 173.910 -3.319 RESID 58 (I): CA 59.354 59.354 58.839 0.515 RESID 58 (I): CB 37.984 37.984 40.392 -2.408 RESID 58 (I): H 9.901 9.901 8.051 1.850 RESID 59 (P): HA 4.536 4.536 4.636 -0.100 RESID 59 (P): C 175.502 175.502 176.982 -1.480 RESID 59 (P): CA 62.523 62.523 62.086 0.437 RESID 59 (P): CB 32.790 32.790 32.799 -0.009 RESID 60 (D): N 122.930 122.930 119.732 3.198 RESID 60 (D): HA 4.233 4.233 4.272 -0.039 RESID 60 (D): C 175.742 175.742 178.037 -2.295 RESID 60 (D): CA 57.966 57.966 57.072 0.894 RESID 60 (D): CB 40.410 40.410 40.522 -0.112 RESID 60 (D): H 8.880 8.880 8.704 0.176 RESID 61 (D): N 115.336 115.336 118.206 -2.870 RESID 61 (D): HA 4.342 4.342 4.446 -0.104 RESID 61 (D): C 176.158 176.158 177.683 -1.525 RESID 61 (D): CA 56.199 56.199 56.427 -0.228 RESID 61 (D): CB 39.990 39.990 40.358 -0.368 RESID 61 (D): H 8.736 8.736 8.683 0.053 RESID 62 (E): N 118.044 118.044 117.119 0.925 RESID 62 (E): HA 4.237 4.237 4.455 -0.218 RESID 62 (E): C 177.114 177.114 176.809 0.305 RESID 62 (E): CA 57.354 57.354 55.290 2.064 RESID 62 (E): CB 29.151 29.151 28.971 0.180 RESID 62 (E): H 7.419 7.419 7.977 -0.558 RESID 63 (A): N 123.014 123.014 123.289 -0.275 RESID 63 (A): HA 3.708 3.708 4.106 -0.398 RESID 63 (A): C 177.936 177.936 177.875 0.061 RESID 63 (A): CA 55.400 55.400 54.680 0.720 RESID 63 (A): CB 18.245 18.245 18.692 -0.447 RESID 63 (A): H 8.338 8.338 7.339 0.999 RESID 64 (T): N 107.396 107.396 108.791 -1.395 RESID 64 (T): HA 4.038 4.038 4.336 -0.298 RESID 64 (T): C 173.058 173.058 175.090 -2.032 RESID 64 (T): CA 64.120 64.120 61.239 2.881 RESID 64 (T): CB 69.241 69.241 68.482 0.759 RESID 64 (T): H 7.534 7.534 8.006 -0.472 RESID 65 (K): N 118.248 118.248 120.201 -1.953 RESID 65 (K): HA 4.233 4.233 4.484 -0.251 RESID 65 (K): C 174.655 174.655 175.316 -0.661 RESID 65 (K): CA 56.591 56.591 56.251 0.340 RESID 65 (K): CB 33.090 33.090 33.543 -0.453 RESID 65 (K): H 7.201 7.201 8.060 -0.859 RESID 66 (I): N 121.918 121.918 113.024 8.894 RESID 66 (I): HA 3.872 3.872 4.502 -0.630 RESID 66 (I): C 172.490 172.490 174.909 -2.419 RESID 66 (I): CA 62.250 62.250 59.730 2.520 RESID 66 (I): CB 37.132 37.132 37.754 -0.622 RESID 66 (I): H 7.323 7.323 7.288 0.035 RESID 67 (K): N 126.438 126.438 120.372 6.066 RESID 67 (K): HA 4.787 4.787 4.177 0.610 RESID 67 (K): C 176.156 176.156 176.380 -0.224 RESID 67 (K): CA 56.078 56.078 57.970 -1.892 RESID 67 (K): CB 35.435 35.435 32.742 2.693 RESID 67 (K): H 9.625 9.625 8.249 1.376 RESID 68 (T): N 111.201 111.201 112.935 -1.734 RESID 68 (T): HA 5.041 5.041 4.311 0.730 RESID 68 (T): C 173.425 173.425 175.791 -2.366 RESID 68 (T): CA 58.436 58.436 62.008 -3.572 RESID 68 (T): CB 73.683 73.683 70.231 3.452 RESID 68 (T): H 8.308 8.308 7.527 0.781 RESID 69 (V): N 120.740 120.740 124.002 -3.262 RESID 69 (V): HA 3.456 3.456 3.691 -0.235 RESID 69 (V): C 176.481 176.481 177.512 -1.031 RESID 69 (V): CA 67.506 67.506 66.893 0.613 RESID 69 (V): CB 31.255 31.255 31.411 -0.156 RESID 69 (V): H 7.685 7.685 8.898 -1.213 RESID 70 (S): N 114.441 114.441 113.646 0.795 RESID 70 (S): HA 4.094 4.094 4.234 -0.140 RESID 70 (S): C 174.461 174.461 176.284 -1.823 RESID 70 (S): CA 61.222 61.222 61.183 0.039 RESID 70 (S): CB 62.761 62.761 63.011 -0.250 RESID 70 (S): H 8.866 8.866 8.135 0.731 RESID 71 (D): N 121.065 121.065 122.456 -1.391 RESID 71 (D): HA 4.434 4.434 4.643 -0.209 RESID 71 (D): C 177.272 177.272 178.392 -1.120 RESID 71 (D): CA 57.801 57.801 56.287 1.514 RESID 71 (D): CB 41.976 41.976 41.007 0.969 RESID 71 (D): H 8.094 8.094 7.657 0.437 RESID 72 (V): N 120.351 120.351 120.860 -0.509 RESID 72 (V): HA 3.706 3.706 3.571 0.135 RESID 72 (V): C 174.409 174.409 177.301 -2.892 RESID 72 (V): CA 66.232 66.232 67.209 -0.977 RESID 72 (V): CB 31.733 31.733 31.697 0.036 RESID 72 (V): H 7.714 7.714 8.484 -0.770 RESID 73 (I): N 120.114 120.114 117.118 2.996 RESID 73 (I): HA 3.365 3.365 3.828 -0.463 RESID 73 (I): C 175.111 175.111 178.539 -3.428 RESID 73 (I): CA 66.114 66.114 63.126 2.988 RESID 73 (I): CB 38.264 38.264 36.320 1.944 RESID 73 (I): H 7.710 7.710 7.599 0.111 RESID 74 (K): N 118.158 118.158 121.098 -2.940 RESID 74 (K): HA 3.863 3.863 4.041 -0.178 RESID 74 (K): C 175.814 175.814 178.755 -2.941 RESID 74 (K): CA 59.868 59.868 59.289 0.579 RESID 74 (K): CB 32.727 32.727 32.419 0.308 RESID 74 (K): H 8.422 8.422 7.522 0.900 RESID 75 (Y): N 119.834 119.834 120.263 -0.429 RESID 75 (Y): HA 3.959 3.959 4.324 -0.365 RESID 75 (Y): C 176.122 176.122 177.868 -1.746 RESID 75 (Y): CA 62.025 62.025 61.298 0.727 RESID 75 (Y): CB 38.891 38.891 39.312 -0.422 RESID 75 (Y): H 7.701 7.701 8.124 -0.423 RESID 76 (I): N 117.609 117.609 118.589 -0.980 RESID 76 (I): HA 3.255 3.255 3.475 -0.220 RESID 76 (I): C 176.730 176.730 177.392 -0.662 RESID 76 (I): CA 65.383 65.383 65.082 0.301 RESID 76 (I): CB 38.797 38.797 37.193 1.604 RESID 76 (I): H 8.032 8.032 8.612 -0.580 RESID 77 (K): N 117.750 117.750 120.678 -2.928 RESID 77 (K): HA 3.804 3.804 3.890 -0.086 RESID 77 (K): C 177.793 177.793 178.337 -0.544 RESID 77 (K): CA 60.288 60.288 59.501 0.787 RESID 77 (K): CB 32.504 32.504 31.795 0.709 RESID 77 (K): H 8.353 8.353 7.656 0.697 RESID 78 (E): N 117.517 117.517 116.308 1.209 RESID 78 (E): HA 4.048 4.048 4.124 -0.076 RESID 78 (E): C 175.974 175.974 177.636 -1.662 RESID 78 (E): CA 58.352 58.352 57.808 0.544 RESID 78 (E): CB 29.598 29.598 29.731 -0.133 RESID 78 (E): H 8.057 8.057 7.681 0.376 RESID 79 (R): N 117.613 117.613 118.419 -0.806 RESID 79 (R): HA 4.271 4.271 4.096 0.175 RESID 79 (R): C 174.583 174.583 177.261 -2.678 RESID 79 (R): CA 55.965 55.965 56.691 -0.725 RESID 79 (R): CB 30.171 30.171 30.543 -0.372 RESID 79 (R): H 7.544 7.544 7.226 0.318 RESID 80 (Q): N 119.495 119.495 118.908 0.587 RESID 80 (Q): HA 4.400 4.400 4.246 0.154 RESID 80 (Q): C 173.178 173.178 175.364 -2.186 RESID 80 (Q): CA 56.114 56.114 56.187 -0.073 RESID 80 (Q): CB 29.391 29.391 29.167 0.224 RESID 80 (Q): H 7.675 7.675 7.915 -0.240 N HA C CA CB H RESID 5 (D): -1.264 -0.169 -2.833 -0.867 -0.944 0.450 RESID 6 (K): 1.561 0.100 -1.089 -0.004 0.197 0.019 RESID 7 (I): 3.135 0.200 -3.053 -0.046 -0.155 -0.067 RESID 8 (E): 1.466 -0.362 -2.268 1.214 0.210 0.201 RESID 9 (Q): -2.818 -0.499 -1.602 1.715 -0.787 0.374 RESID 10 (K): -2.080 0.094 -1.879 -0.918 -0.874 -0.440 RESID 11 (V): -2.386 -0.244 -0.900 2.392 -0.456 1.234 RESID 12 (I): -0.461 -0.336 -1.903 3.088 -0.578 0.731 RESID 13 (E): -0.556 -0.236 -0.405 1.648 0.163 -0.132 RESID 14 (M): 1.321 -0.028 -1.135 1.222 0.873 1.113 RESID 15 (V): 1.932 -0.210 -2.754 1.220 0.859 0.662 RESID 16 (A): 0.182 -0.731 -0.610 1.607 -0.467 0.832 RESID 17 (E): -1.483 -0.249 0.122 2.197 0.126 0.075 RESID 18 (K): -2.116 0.103 -0.659 -1.568 -1.612 0.720 RESID 19 (L): -4.848 0.264 -0.957 1.096 -0.482 0.999 RESID 20 (N): -0.040 -0.036 -1.819 -0.101 -0.607 -0.511 RESID 21 (K): -2.934 0.348 -2.851 -2.570 2.403 1.109 RESID 22 (D): -5.649 -0.065 -2.308 -0.750 -0.828 -0.576 RESID 23 (K): 4.217 -0.278 -1.114 1.234 0.281 0.115 RESID 24 (A): -2.255 -0.135 -0.691 0.683 -0.191 0.843 RESID 25 (I): -5.988 0.197 -2.270 -1.067 -1.456 -0.282 RESID 26 (I): 0.501 0.026 -3.091 -0.374 2.180 -0.170 RESID 27 (T): -0.984 0.051 -1.899 -0.863 0.073 0.337 RESID 28 (T): -3.033 -0.248 -2.291 0.356 -1.206 -0.044 RESID 29 (D): -1.987 -0.056 -1.090 1.058 0.808 -0.330 RESID 30 (S): 0.106 -0.154 -3.405 1.446 -0.009 -0.269 RESID 31 (R): -2.399 0.380 -0.278 -0.038 1.031 2.062 RESID 32 (F): 5.507 -0.222 -4.009 2.487 0.270 0.727 RESID 33 (I): -3.543 0.229 0.740 0.464 -0.945 1.031 RESID 34 (E): -1.789 -0.255 -1.938 3.866 -0.690 1.634 RESID 35 (D): -7.285 0.567 -2.632 -0.557 0.559 -0.751 RESID 36 (L): -2.388 -0.089 -3.361 -0.400 -1.716 -0.137 RESID 37 (K): -2.094 0.109 -0.756 -0.865 -0.605 -0.219 RESID 38 (A): -0.213 0.228 -2.000 -0.834 0.722 0.894 RESID 39 (D): -0.558 0.271 -1.421 -1.572 1.092 0.544 RESID 40 (S): 3.306 -0.218 -2.255 -0.115 2.072 0.488 RESID 41 (L): 5.967 -0.379 -1.720 0.534 -0.191 0.367 RESID 42 (D): 2.055 -0.164 -1.326 0.492 0.134 -0.548 RESID 43 (T): -1.590 -0.406 ----- 0.877 -0.213 0.350 RESID 44 (V): ----- -0.080 -1.048 1.464 0.989 ----- RESID 45 (E): -1.231 -0.138 -0.473 0.973 -0.776 0.172 RESID 46 (L): 0.944 0.026 -4.103 0.160 -0.823 0.050 RESID 47 (M): 2.186 0.108 -1.457 -0.416 -0.592 -0.230 RESID 48 (M): -2.217 0.171 -1.146 1.073 1.252 0.416 RESID 49 (A): -0.577 0.182 -0.319 -0.085 0.144 0.058 RESID 50 (I): 5.418 -0.202 -2.559 1.897 0.170 0.543 RESID 51 (E): -0.030 -0.268 -0.924 1.693 0.422 -0.072 RESID 52 (V): 0.904 -0.237 -0.936 1.131 1.486 0.073 RESID 53 (E): 0.479 -0.265 -1.902 0.144 -0.183 0.098 RESID 54 (Y): -6.655 0.027 -2.310 0.666 -0.075 0.357 RESID 55 (G): 4.098 ----- -1.458 2.210 ----- 0.034 RESID 56 (I): -1.247 0.116 -2.417 0.586 1.323 0.188 RESID 57 (D): -0.672 0.077 -0.901 -0.929 0.191 -0.092 RESID 58 (I): 0.370 -0.150 -3.319 0.515 -2.408 1.850 RESID 59 (P): ----- -0.100 -1.480 0.437 -0.009 ----- RESID 60 (D): 3.198 -0.039 -2.295 0.894 -0.112 0.176 RESID 61 (D): -2.870 -0.104 -1.525 -0.228 -0.368 0.053 RESID 62 (E): 0.925 -0.218 0.305 2.064 0.180 -0.558 RESID 63 (A): -0.275 -0.398 0.061 0.720 -0.447 0.999 RESID 64 (T): -1.395 -0.298 -2.032 2.881 0.759 -0.472 RESID 65 (K): -1.953 -0.251 -0.661 0.340 -0.453 -0.859 RESID 66 (I): 8.894 -0.630 -2.419 2.520 -0.622 0.035 RESID 67 (K): 6.066 0.610 -0.224 -1.892 2.693 1.376 RESID 68 (T): -1.734 0.730 -2.366 -3.572 3.452 0.781 RESID 69 (V): -3.262 -0.235 -1.031 0.613 -0.156 -1.213 RESID 70 (S): 0.795 -0.140 -1.823 0.039 -0.250 0.731 RESID 71 (D): -1.391 -0.209 -1.120 1.514 0.969 0.437 RESID 72 (V): -0.509 0.135 -2.892 -0.977 0.036 -0.770 RESID 73 (I): 2.996 -0.463 -3.428 2.988 1.944 0.111 RESID 74 (K): -2.940 -0.178 -2.941 0.579 0.308 0.900 RESID 75 (Y): -0.429 -0.365 -1.746 0.727 -0.422 -0.423 RESID 76 (I): -0.980 -0.220 -0.662 0.301 1.604 -0.580 RESID 77 (K): -2.928 -0.086 -0.544 0.787 0.709 0.697 RESID 78 (E): 1.209 -0.076 -1.662 0.544 -0.133 0.376 RESID 79 (R): -0.806 0.175 -2.678 -0.725 -0.372 0.318 RESID 80 (Q): 0.587 0.154 -2.186 -0.073 0.224 -0.240 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 74 Average Difference: 0.358 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 78 Average Difference: 0.066 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.967 ppm Count: 76 Average Difference: 1.679 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 77 Average Difference: -0.498 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 76 Average Difference: -0.137 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 74 Average Difference: -0.253 +/- 0.638 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.013 0.186 RESID 4 (T): C 172.396 172.396 173.779 -1.383 RESID 4 (T): CA 62.877 62.877 62.971 -0.094 RESID 4 (T): CB 69.501 69.501 68.464 1.037 RESID 5 (D): N 123.982 123.982 119.388 4.594 RESID 5 (D): HA 4.560 4.560 4.566 -0.006 RESID 5 (D): C 174.716 174.716 177.302 -2.586 RESID 5 (D): CA 54.733 54.733 55.083 -0.350 RESID 5 (D): CB 41.451 41.451 41.881 -0.430 RESID 5 (D): H 8.457 8.457 8.627 -0.170 RESID 6 (K): N 122.949 122.949 121.118 1.831 RESID 6 (K): HA 4.141 4.141 4.331 -0.190 RESID 6 (K): C 177.076 177.076 178.548 -1.472 RESID 6 (K): CA 58.725 58.725 57.422 1.303 RESID 6 (K): CB 32.481 32.481 32.339 0.142 RESID 6 (K): H 8.421 8.421 8.487 -0.066 RESID 7 (I): N 121.024 121.024 118.188 2.836 RESID 7 (I): HA 4.036 4.036 3.878 0.158 RESID 7 (I): C 174.780 174.780 177.700 -2.920 RESID 7 (I): CA 64.418 64.418 64.291 0.127 RESID 7 (I): CB 37.541 37.541 37.533 0.008 RESID 7 (I): H 8.055 8.055 8.094 -0.039 RESID 8 (E): N 119.901 119.901 119.419 0.482 RESID 8 (E): HA 3.620 3.620 3.992 -0.372 RESID 8 (E): C 175.403 175.403 177.887 -2.484 RESID 8 (E): CA 60.226 60.226 59.325 0.901 RESID 8 (E): CB 29.793 29.793 29.390 0.404 RESID 8 (E): H 8.178 8.178 8.066 0.112 RESID 9 (Q): N 114.019 114.019 116.389 -2.370 RESID 9 (Q): HA 3.887 3.887 4.295 -0.408 RESID 9 (Q): C 176.383 176.383 177.346 -0.963 RESID 9 (Q): CA 59.031 59.031 57.598 1.433 RESID 9 (Q): CB 28.829 28.829 29.252 -0.423 RESID 9 (Q): H 7.923 7.923 8.032 -0.109 RESID 10 (K): N 119.999 119.999 119.146 0.853 RESID 10 (K): HA 4.182 4.182 4.280 -0.098 RESID 10 (K): C 176.671 176.671 178.784 -2.113 RESID 10 (K): CA 58.067 58.067 58.133 -0.065 RESID 10 (K): CB 31.522 31.522 32.873 -1.351 RESID 10 (K): H 7.783 7.783 7.739 0.044 RESID 11 (V): N 119.291 119.291 122.137 -2.846 RESID 11 (V): HA 3.602 3.602 3.835 -0.233 RESID 11 (V): C 176.092 176.092 176.965 -0.873 RESID 11 (V): CA 67.715 67.715 65.831 1.884 RESID 11 (V): CB 30.791 30.791 31.957 -1.166 RESID 11 (V): H 8.928 8.928 8.084 0.844 RESID 12 (I): N 119.163 119.163 118.637 0.526 RESID 12 (I): HA 3.413 3.413 3.681 -0.268 RESID 12 (I): C 175.417 175.417 177.338 -1.921 RESID 12 (I): CA 68.032 68.032 64.374 3.658 RESID 12 (I): CB 37.135 37.135 37.830 -0.695 RESID 12 (I): H 8.255 8.255 7.636 0.619 RESID 13 (E): N 118.515 118.515 118.760 -0.245 RESID 13 (E): HA 3.868 3.868 4.033 -0.165 RESID 13 (E): C 177.514 177.514 178.378 -0.864 RESID 13 (E): CA 60.145 60.145 58.560 1.585 RESID 13 (E): CB 29.487 29.487 29.741 -0.255 RESID 13 (E): H 7.821 7.821 7.833 -0.012 RESID 14 (M): N 120.174 120.174 120.260 -0.086 RESID 14 (M): HA 4.168 4.168 4.071 0.097 RESID 14 (M): C 176.631 176.631 178.041 -1.410 RESID 14 (M): CA 59.409 59.409 58.313 1.096 RESID 14 (M): CB 33.931 33.931 32.812 1.119 RESID 14 (M): H 8.610 8.610 7.405 1.205 RESID 15 (V): N 120.579 120.579 117.908 2.671 RESID 15 (V): HA 3.441 3.441 3.622 -0.181 RESID 15 (V): C 175.086 175.086 178.007 -2.921 RESID 15 (V): CA 67.096 67.096 66.065 1.031 RESID 15 (V): CB 31.481 31.481 30.443 1.038 RESID 15 (V): H 8.975 8.975 8.288 0.687 RESID 16 (A): N 121.102 121.102 120.754 0.348 RESID 16 (A): HA 3.778 3.778 4.435 -0.657 RESID 16 (A): C 178.027 178.027 179.174 -1.147 RESID 16 (A): CA 55.944 55.944 54.203 1.742 RESID 16 (A): CB 18.234 18.234 18.719 -0.485 RESID 16 (A): H 8.387 8.387 7.488 0.899 RESID 17 (E): N 115.683 115.683 117.322 -1.639 RESID 17 (E): HA 4.102 4.102 4.315 -0.213 RESID 17 (E): C 177.810 177.810 177.586 0.224 RESID 17 (E): CA 59.241 59.241 57.110 2.131 RESID 17 (E): CB 30.175 30.175 30.092 0.083 RESID 17 (E): H 8.043 8.043 7.948 0.095 RESID 18 (K): N 116.582 116.582 118.658 -2.076 RESID 18 (K): HA 4.186 4.186 4.050 0.136 RESID 18 (K): C 175.949 175.949 176.539 -0.590 RESID 18 (K): CA 57.029 57.029 58.753 -1.724 RESID 18 (K): CB 31.479 31.479 33.072 -1.593 RESID 18 (K): H 8.669 8.669 7.890 0.779 RESID 19 (L): N 113.633 113.633 118.351 -4.718 RESID 19 (L): HA 4.491 4.491 4.294 0.197 RESID 19 (L): C 174.261 174.261 175.389 -1.128 RESID 19 (L): CA 54.230 54.230 53.132 1.098 RESID 19 (L): CB 40.477 40.477 41.434 -0.957 RESID 19 (L): H 8.226 8.226 7.260 0.966 RESID 20 (N): N 117.866 117.866 118.301 -0.435 RESID 20 (N): HA 4.416 4.416 4.469 -0.053 RESID 20 (N): C 172.278 172.278 173.883 -1.605 RESID 20 (N): CA 54.058 54.058 54.131 -0.073 RESID 20 (N): CB 36.788 36.788 37.501 -0.713 RESID 20 (N): H 7.616 7.616 8.152 -0.536 RESID 21 (K): N 117.035 117.035 120.268 -3.233 RESID 21 (K): HA 4.717 4.717 4.454 0.263 RESID 21 (K): C 173.009 173.009 175.737 -2.728 RESID 21 (K): CA 52.589 52.589 55.232 -2.643 RESID 21 (K): CB 36.114 36.114 34.420 1.694 RESID 21 (K): H 8.473 8.473 7.349 1.124 RESID 22 (D): N 120.954 120.954 126.470 -5.516 RESID 22 (D): HA 4.422 4.422 4.465 -0.043 RESID 22 (D): C 175.257 175.257 177.402 -2.145 RESID 22 (D): CA 54.220 54.220 54.739 -0.519 RESID 22 (D): CB 41.895 41.895 42.441 -0.546 RESID 22 (D): H 8.261 8.261 8.811 -0.550 RESID 23 (K): N 125.865 125.865 124.150 1.715 RESID 23 (K): HA 3.742 3.742 4.018 -0.276 RESID 23 (K): C 175.599 175.599 177.532 -1.933 RESID 23 (K): CA 59.607 59.607 59.297 0.310 RESID 23 (K): CB 32.184 32.184 32.255 -0.071 RESID 23 (K): H 8.697 8.697 8.731 -0.034 RESID 24 (A): N 118.731 118.731 119.466 -0.735 RESID 24 (A): HA 4.110 4.110 4.134 -0.024 RESID 24 (A): C 177.449 177.449 178.427 -0.978 RESID 24 (A): CA 54.192 54.192 54.049 0.143 RESID 24 (A): CB 19.018 19.018 18.772 0.246 RESID 24 (A): H 8.509 8.509 8.075 0.434 RESID 25 (I): N 110.020 110.020 116.242 -6.222 RESID 25 (I): HA 4.406 4.406 4.208 0.198 RESID 25 (I): C 173.524 173.524 176.446 -2.922 RESID 25 (I): CA 60.373 60.373 61.212 -0.839 RESID 25 (I): CB 38.423 38.423 38.273 0.150 RESID 25 (I): H 7.562 7.562 7.555 0.007 RESID 26 (I): N 122.932 122.932 121.491 1.441 RESID 26 (I): HA 3.961 3.961 3.990 -0.029 RESID 26 (I): C 172.610 172.610 175.586 -2.976 RESID 26 (I): CA 61.520 61.520 61.998 -0.478 RESID 26 (I): CB 37.367 37.367 36.231 1.136 RESID 26 (I): H 7.377 7.377 7.570 -0.193 RESID 27 (T): N 116.747 116.747 120.934 -4.187 RESID 27 (T): HA 4.857 4.857 4.627 0.230 RESID 27 (T): C 174.186 174.186 174.807 -0.621 RESID 27 (T): CA 58.917 58.917 60.481 -1.564 RESID 27 (T): CB 72.257 72.257 71.495 0.762 RESID 27 (T): H 8.549 8.549 7.657 0.892 RESID 28 (T): N 110.578 110.578 117.303 -6.725 RESID 28 (T): HA 3.743 3.743 4.259 -0.516 RESID 28 (T): C 172.642 172.642 174.235 -1.593 RESID 28 (T): CA 65.306 65.306 64.210 1.097 RESID 28 (T): CB 67.621 67.621 68.617 -0.996 RESID 28 (T): H 8.817 8.817 8.682 0.135 RESID 29 (D): N 117.036 117.036 121.773 -4.737 RESID 29 (D): HA 4.719 4.719 4.795 -0.076 RESID 29 (D): C 174.246 174.246 175.714 -1.468 RESID 29 (D): CA 54.208 54.208 53.385 0.823 RESID 29 (D): CB 41.567 41.567 41.905 -0.338 RESID 29 (D): H 7.777 7.777 7.715 0.062 RESID 30 (S): N 117.171 117.171 116.491 0.680 RESID 30 (S): HA 4.063 4.063 4.298 -0.235 RESID 30 (S): C 171.138 171.138 174.178 -3.040 RESID 30 (S): CA 61.581 61.581 59.927 1.654 RESID 30 (S): CB 63.349 63.349 63.933 -0.584 RESID 30 (S): H 7.619 7.619 7.445 0.174 RESID 31 (R): N 124.648 124.648 126.106 -1.458 RESID 31 (R): HA 4.644 4.644 4.382 0.262 RESID 31 (R): C 176.660 176.660 176.504 0.156 RESID 31 (R): CA 54.323 54.323 54.955 -0.632 RESID 31 (R): CB 30.539 30.539 30.220 0.319 RESID 31 (R): H 10.379 10.379 8.474 1.905 RESID 32 (F): N 124.068 124.068 117.903 6.165 RESID 32 (F): HA 3.964 3.964 4.175 -0.211 RESID 32 (F): C 173.376 173.376 177.358 -3.982 RESID 32 (F): CA 62.578 62.578 60.131 2.447 RESID 32 (F): CB 38.147 38.147 37.868 0.279 RESID 32 (F): H 7.833 7.833 7.648 0.185 RESID 33 (I): N 116.395 116.395 119.615 -3.220 RESID 33 (I): HA 4.044 4.044 3.853 0.191 RESID 33 (I): C 178.005 178.005 177.428 0.577 RESID 33 (I): CA 64.293 64.293 63.521 0.772 RESID 33 (I): CB 36.905 36.905 37.976 -1.071 RESID 33 (I): H 8.696 8.696 7.322 1.374 RESID 34 (E): N 117.346 117.346 118.725 -1.379 RESID 34 (E): HA 3.859 3.859 4.179 -0.320 RESID 34 (E): C 175.723 175.723 178.688 -2.965 RESID 34 (E): CA 62.485 62.485 58.788 3.697 RESID 34 (E): CB 29.032 29.032 29.704 -0.672 RESID 34 (E): H 9.408 9.408 7.783 1.625 RESID 35 (D): N 112.053 112.053 119.827 -7.774 RESID 35 (D): HA 5.026 5.026 4.462 0.564 RESID 35 (D): C 175.237 175.237 177.825 -2.588 RESID 35 (D): CA 55.996 55.996 56.602 -0.606 RESID 35 (D): CB 41.508 41.508 41.063 0.445 RESID 35 (D): H 7.527 7.527 8.293 -0.766 RESID 36 (L): N 115.898 115.898 118.029 -2.131 RESID 36 (L): HA 4.274 4.274 4.369 -0.095 RESID 36 (L): C 172.955 172.955 175.618 -2.663 RESID 36 (L): CA 54.739 54.739 55.075 -0.336 RESID 36 (L): CB 40.891 40.891 42.908 -2.017 RESID 36 (L): H 7.648 7.648 7.584 0.064 RESID 37 (K): N 114.307 114.307 117.791 -3.484 RESID 37 (K): HA 4.207 4.207 4.071 0.136 RESID 37 (K): C 174.539 174.539 175.263 -0.724 RESID 37 (K): CA 55.942 55.942 56.648 -0.706 RESID 37 (K): CB 28.513 28.513 29.890 -1.377 RESID 37 (K): H 7.247 7.247 7.264 -0.017 RESID 38 (A): N 121.453 121.453 121.576 -0.123 RESID 38 (A): HA 4.392 4.392 4.138 0.254 RESID 38 (A): C 175.605 175.605 177.112 -1.507 RESID 38 (A): CA 52.008 52.008 52.624 -0.616 RESID 38 (A): CB 20.568 20.568 19.067 1.501 RESID 38 (A): H 8.442 8.442 7.466 0.976 RESID 39 (D): N 123.391 123.391 124.887 -1.496 RESID 39 (D): HA 4.782 4.782 4.585 0.197 RESID 39 (D): C 175.798 175.798 177.538 -1.740 RESID 39 (D): CA 52.823 52.823 54.488 -1.665 RESID 39 (D): CB 42.613 42.613 42.096 0.517 RESID 39 (D): H 9.038 9.038 8.404 0.634 RESID 40 (S): N 116.961 116.961 116.701 0.260 RESID 40 (S): HA 4.226 4.226 4.193 0.033 RESID 40 (S): C 174.197 174.197 176.673 -2.476 RESID 40 (S): CA 60.234 60.234 61.554 -1.320 RESID 40 (S): CB 65.619 65.619 63.374 2.245 RESID 40 (S): H 8.936 8.936 8.494 0.442 RESID 41 (L): N 124.152 124.152 116.430 7.722 RESID 41 (L): HA 4.187 4.187 4.214 -0.027 RESID 41 (L): C 175.316 175.316 177.556 -2.240 RESID 41 (L): CA 57.873 57.873 57.614 0.259 RESID 41 (L): CB 41.085 41.085 40.881 0.204 RESID 41 (L): H 8.279 8.279 8.085 0.194 RESID 42 (D): N 120.193 120.193 119.091 1.102 RESID 42 (D): HA 4.415 4.415 4.476 -0.061 RESID 42 (D): C 176.858 176.858 178.335 -1.477 RESID 42 (D): CA 57.144 57.144 56.925 0.219 RESID 42 (D): CB 40.895 40.895 40.435 0.460 RESID 42 (D): H 8.002 8.002 8.120 -0.118 RESID 43 (T): N 112.919 112.919 115.208 -2.289 RESID 43 (T): HA 3.554 3.554 4.007 -0.453 RESID 43 (T): CA 66.658 66.658 66.241 0.417 RESID 43 (T): CB 68.423 68.423 68.333 0.090 RESID 43 (T): H 7.939 7.939 8.412 -0.473 RESID 44 (V): HA 3.645 3.645 3.677 -0.032 RESID 44 (V): C 176.576 176.576 178.157 -1.581 RESID 44 (V): CA 66.873 66.873 67.011 -0.138 RESID 44 (V): CB 31.658 31.658 30.775 0.883 RESID 45 (E): N 119.120 119.120 119.861 -0.741 RESID 45 (E): HA 4.060 4.060 4.189 -0.130 RESID 45 (E): C 178.332 178.332 179.112 -0.780 RESID 45 (E): CA 59.618 59.618 58.702 0.916 RESID 45 (E): CB 29.229 29.229 29.803 -0.574 RESID 45 (E): H 7.867 7.867 7.621 0.246 RESID 46 (L): N 121.527 121.527 120.325 1.202 RESID 46 (L): HA 3.997 3.997 3.950 0.047 RESID 46 (L): C 175.472 175.472 179.535 -4.063 RESID 46 (L): CA 58.391 58.391 57.944 0.447 RESID 46 (L): CB 41.312 41.312 42.079 -0.767 RESID 46 (L): H 8.200 8.200 8.372 -0.172 RESID 47 (M): N 117.675 117.675 116.782 0.893 RESID 47 (M): HA 4.141 4.141 4.067 0.074 RESID 47 (M): C 177.030 177.030 178.516 -1.486 RESID 47 (M): CA 57.924 57.924 58.335 -0.411 RESID 47 (M): CB 31.672 31.672 32.403 -0.731 RESID 47 (M): H 8.330 8.330 8.282 0.048 RESID 48 (M): N 117.614 117.614 120.453 -2.839 RESID 48 (M): HA 4.343 4.343 4.205 0.138 RESID 48 (M): C 176.562 176.562 177.697 -1.135 RESID 48 (M): CA 58.942 58.942 57.725 1.217 RESID 48 (M): CB 32.951 32.951 31.755 1.196 RESID 48 (M): H 8.148 8.148 7.736 0.412 RESID 49 (A): N 121.729 121.729 122.490 -0.761 RESID 49 (A): HA 4.220 4.220 4.028 0.192 RESID 49 (A): C 179.111 179.111 179.409 -0.298 RESID 49 (A): CA 54.902 54.902 54.923 -0.021 RESID 49 (A): CB 17.956 17.956 17.843 0.113 RESID 49 (A): H 7.890 7.890 7.672 0.218 RESID 50 (I): N 122.294 122.294 116.928 5.366 RESID 50 (I): HA 3.716 3.716 3.850 -0.134 RESID 50 (I): C 175.507 175.507 178.252 -2.745 RESID 50 (I): CA 64.908 64.908 62.982 1.926 RESID 50 (I): CB 36.664 36.664 36.532 0.132 RESID 50 (I): H 8.428 8.428 8.117 0.311 RESID 51 (E): N 120.060 120.060 120.007 0.053 RESID 51 (E): HA 4.059 4.059 4.351 -0.292 RESID 51 (E): C 178.398 178.398 179.448 -1.050 RESID 51 (E): CA 60.419 60.419 59.278 1.141 RESID 51 (E): CB 30.212 30.212 30.353 -0.141 RESID 51 (E): H 8.281 8.281 8.214 0.067 RESID 52 (V): N 117.342 117.342 114.844 2.498 RESID 52 (V): HA 3.725 3.725 3.897 -0.172 RESID 52 (V): C 176.701 176.701 177.403 -0.702 RESID 52 (V): CA 65.682 65.682 65.534 0.148 RESID 52 (V): CB 32.278 32.278 31.363 0.914 RESID 52 (V): H 7.714 7.714 7.493 0.221 RESID 53 (E): N 120.657 120.657 120.872 -0.215 RESID 53 (E): HA 3.876 3.876 4.121 -0.245 RESID 53 (E): C 175.734 175.734 177.796 -2.062 RESID 53 (E): CA 58.823 58.823 58.683 0.140 RESID 53 (E): CB 29.817 29.817 29.945 -0.128 RESID 53 (E): H 8.191 8.191 8.140 0.051 RESID 54 (Y): N 111.170 111.170 117.566 -6.396 RESID 54 (Y): HA 4.483 4.483 4.467 0.016 RESID 54 (Y): C 174.031 174.031 176.758 -2.727 RESID 54 (Y): CA 59.478 59.478 59.040 0.438 RESID 54 (Y): CB 39.373 39.373 39.151 0.222 RESID 54 (Y): H 8.106 8.106 7.623 0.483 RESID 55 (G): N 112.483 112.483 107.496 4.987 RESID 55 (G): C 172.863 172.863 173.788 -0.925 RESID 55 (G): CA 47.593 47.593 45.283 2.310 RESID 55 (G): H 8.047 8.047 8.093 -0.046 RESID 56 (I): N 112.002 112.002 112.625 -0.623 RESID 56 (I): HA 4.692 4.692 4.547 0.145 RESID 56 (I): C 171.179 171.179 173.459 -2.280 RESID 56 (I): CA 58.776 58.776 58.240 0.536 RESID 56 (I): CB 42.063 42.063 40.714 1.349 RESID 56 (I): H 7.491 7.491 7.479 0.012 RESID 57 (D): N 119.662 119.662 119.907 -0.245 RESID 57 (D): HA 4.940 4.940 5.096 -0.156 RESID 57 (D): C 174.016 174.016 174.700 -0.684 RESID 57 (D): CA 52.946 52.946 53.749 -0.803 RESID 57 (D): CB 43.115 43.115 43.452 -0.337 RESID 57 (D): H 8.314 8.314 8.427 -0.113 RESID 58 (I): N 125.903 125.903 121.874 4.029 RESID 58 (I): HA 4.360 4.360 4.485 -0.125 RESID 58 (I): C 170.591 170.591 174.002 -3.411 RESID 58 (I): CA 59.354 59.354 58.113 1.241 RESID 58 (I): CB 37.984 37.984 40.552 -2.568 RESID 58 (I): H 9.901 9.901 8.588 1.313 RESID 59 (P): HA 4.536 4.536 4.690 -0.154 RESID 59 (P): C 175.502 175.502 177.023 -1.521 RESID 59 (P): CA 62.523 62.523 61.953 0.570 RESID 59 (P): CB 32.790 32.790 32.737 0.053 RESID 60 (D): N 122.930 122.930 120.160 2.770 RESID 60 (D): HA 4.233 4.233 4.272 -0.039 RESID 60 (D): C 175.742 175.742 178.267 -2.525 RESID 60 (D): CA 57.966 57.966 57.572 0.395 RESID 60 (D): CB 40.410 40.410 40.402 0.008 RESID 60 (D): H 8.880 8.880 8.731 0.149 RESID 61 (D): N 115.336 115.336 118.261 -2.925 RESID 61 (D): HA 4.342 4.342 4.438 -0.096 RESID 61 (D): C 176.158 176.158 177.616 -1.458 RESID 61 (D): CA 56.199 56.199 56.544 -0.345 RESID 61 (D): CB 39.990 39.990 40.381 -0.391 RESID 61 (D): H 8.736 8.736 8.755 -0.019 RESID 62 (E): N 118.044 118.044 116.140 1.904 RESID 62 (E): HA 4.237 4.237 4.383 -0.146 RESID 62 (E): C 177.114 177.114 176.502 0.612 RESID 62 (E): CA 57.354 57.354 55.030 2.324 RESID 62 (E): CB 29.151 29.151 28.866 0.285 RESID 62 (E): H 7.419 7.419 7.929 -0.510 RESID 63 (A): N 123.014 123.014 122.568 0.446 RESID 63 (A): HA 3.708 3.708 4.165 -0.457 RESID 63 (A): C 177.936 177.936 177.258 0.678 RESID 63 (A): CA 55.400 55.400 54.347 1.053 RESID 63 (A): CB 18.245 18.245 18.732 -0.487 RESID 63 (A): H 8.338 8.338 7.418 0.920 RESID 64 (T): N 107.396 107.396 105.007 2.389 RESID 64 (T): HA 4.038 4.038 4.247 -0.209 RESID 64 (T): C 173.058 173.058 175.445 -2.387 RESID 64 (T): CA 64.120 64.120 62.236 1.884 RESID 64 (T): CB 69.241 69.241 69.749 -0.507 RESID 64 (T): H 7.534 7.534 7.631 -0.097 RESID 65 (K): N 118.248 118.248 120.792 -2.544 RESID 65 (K): HA 4.233 4.233 4.361 -0.128 RESID 65 (K): C 174.655 174.655 175.381 -0.726 RESID 65 (K): CA 56.591 56.591 56.289 0.302 RESID 65 (K): CB 33.090 33.090 32.397 0.693 RESID 65 (K): H 7.201 7.201 7.627 -0.426 RESID 66 (I): N 121.918 121.918 109.615 12.303 RESID 66 (I): HA 3.872 3.872 4.616 -0.744 RESID 66 (I): C 172.490 172.490 174.855 -2.365 RESID 66 (I): CA 62.250 62.250 59.378 2.872 RESID 66 (I): CB 37.132 37.132 37.625 -0.493 RESID 66 (I): H 7.323 7.323 7.328 -0.005 RESID 67 (K): N 126.438 126.438 121.339 5.099 RESID 67 (K): HA 4.787 4.787 4.293 0.494 RESID 67 (K): C 176.156 176.156 176.910 -0.754 RESID 67 (K): CA 56.078 56.078 59.383 -3.304 RESID 67 (K): CB 35.435 35.435 33.218 2.217 RESID 67 (K): H 9.625 9.625 7.656 1.969 RESID 68 (T): N 111.201 111.201 111.373 -0.172 RESID 68 (T): HA 5.041 5.041 4.445 0.596 RESID 68 (T): C 173.425 173.425 175.856 -2.431 RESID 68 (T): CA 58.436 58.436 60.622 -2.186 RESID 68 (T): CB 73.683 73.683 69.779 3.904 RESID 68 (T): H 8.308 8.308 7.932 0.376 RESID 69 (V): N 120.740 120.740 123.217 -2.477 RESID 69 (V): HA 3.456 3.456 3.779 -0.323 RESID 69 (V): C 176.481 176.481 177.617 -1.136 RESID 69 (V): CA 67.506 67.506 65.230 2.276 RESID 69 (V): CB 31.255 31.255 31.189 0.065 RESID 69 (V): H 7.685 7.685 8.738 -1.053 RESID 70 (S): N 114.441 114.441 113.934 0.507 RESID 70 (S): HA 4.094 4.094 4.302 -0.208 RESID 70 (S): C 174.461 174.461 176.198 -1.737 RESID 70 (S): CA 61.222 61.222 60.825 0.397 RESID 70 (S): CB 62.761 62.761 62.945 -0.184 RESID 70 (S): H 8.866 8.866 8.477 0.389 RESID 71 (D): N 121.065 121.065 122.571 -1.506 RESID 71 (D): HA 4.434 4.434 4.613 -0.179 RESID 71 (D): C 177.272 177.272 178.263 -0.991 RESID 71 (D): CA 57.801 57.801 57.134 0.667 RESID 71 (D): CB 41.976 41.976 40.832 1.144 RESID 71 (D): H 8.094 8.094 7.758 0.336 RESID 72 (V): N 120.351 120.351 121.049 -0.698 RESID 72 (V): HA 3.706 3.706 3.726 -0.020 RESID 72 (V): C 174.409 174.409 177.514 -3.105 RESID 72 (V): CA 66.232 66.232 66.829 -0.597 RESID 72 (V): CB 31.733 31.733 31.458 0.275 RESID 72 (V): H 7.714 7.714 8.464 -0.750 RESID 73 (I): N 120.114 120.114 117.211 2.903 RESID 73 (I): HA 3.365 3.365 3.790 -0.425 RESID 73 (I): C 175.111 175.111 178.556 -3.445 RESID 73 (I): CA 66.114 66.114 63.108 3.006 RESID 73 (I): CB 38.264 38.264 36.188 2.076 RESID 73 (I): H 7.710 7.710 7.565 0.145 RESID 74 (K): N 118.158 118.158 121.309 -3.151 RESID 74 (K): HA 3.863 3.863 4.034 -0.171 RESID 74 (K): C 175.814 175.814 178.697 -2.883 RESID 74 (K): CA 59.868 59.868 59.374 0.494 RESID 74 (K): CB 32.727 32.727 32.378 0.349 RESID 74 (K): H 8.422 8.422 7.511 0.911 RESID 75 (Y): N 119.834 119.834 120.424 -0.590 RESID 75 (Y): HA 3.959 3.959 4.303 -0.344 RESID 75 (Y): C 176.122 176.122 178.054 -1.932 RESID 75 (Y): CA 62.025 62.025 61.427 0.598 RESID 75 (Y): CB 38.891 38.891 39.384 -0.493 RESID 75 (Y): H 7.701 7.701 8.088 -0.387 RESID 76 (I): N 117.609 117.609 118.501 -0.892 RESID 76 (I): HA 3.255 3.255 3.386 -0.131 RESID 76 (I): C 176.730 176.730 177.432 -0.702 RESID 76 (I): CA 65.383 65.383 65.147 0.236 RESID 76 (I): CB 38.797 38.797 37.258 1.539 RESID 76 (I): H 8.032 8.032 8.675 -0.643 RESID 77 (K): N 117.750 117.750 120.851 -3.101 RESID 77 (K): HA 3.804 3.804 3.857 -0.053 RESID 77 (K): C 177.793 177.793 179.017 -1.224 RESID 77 (K): CA 60.288 60.288 59.638 0.650 RESID 77 (K): CB 32.504 32.504 31.845 0.659 RESID 77 (K): H 8.353 8.353 7.597 0.756 RESID 78 (E): N 117.517 117.517 117.248 0.269 RESID 78 (E): HA 4.048 4.048 4.017 0.031 RESID 78 (E): C 175.974 175.974 177.879 -1.905 RESID 78 (E): CA 58.352 58.352 58.264 0.088 RESID 78 (E): CB 29.598 29.598 29.276 0.322 RESID 78 (E): H 8.057 8.057 7.906 0.151 RESID 79 (R): N 117.613 117.613 117.815 -0.202 RESID 79 (R): HA 4.271 4.271 3.997 0.274 RESID 79 (R): C 174.583 174.583 176.363 -1.780 RESID 79 (R): CA 55.965 55.965 56.491 -0.526 RESID 79 (R): CB 30.171 30.171 30.500 -0.329 RESID 79 (R): H 7.544 7.544 7.245 0.299 RESID 80 (Q): N 119.495 119.495 118.977 0.518 RESID 80 (Q): HA 4.400 4.400 4.222 0.178 RESID 80 (Q): C 173.178 173.178 175.449 -2.271 RESID 80 (Q): CA 56.114 56.114 56.437 -0.323 RESID 80 (Q): CB 29.391 29.391 28.684 0.707 RESID 80 (Q): H 7.675 7.675 7.794 -0.119 N HA C CA CB H RESID 5 (D): 4.594 -0.006 -2.586 -0.350 -0.430 -0.170 RESID 6 (K): 1.831 -0.190 -1.472 1.303 0.142 -0.066 RESID 7 (I): 2.836 0.158 -2.920 0.127 0.008 -0.039 RESID 8 (E): 0.482 -0.372 -2.484 0.901 0.404 0.112 RESID 9 (Q): -2.370 -0.408 -0.963 1.433 -0.423 -0.109 RESID 10 (K): 0.853 -0.098 -2.113 -0.065 -1.351 0.044 RESID 11 (V): -2.846 -0.233 -0.873 1.884 -1.166 0.844 RESID 12 (I): 0.526 -0.268 -1.921 3.658 -0.695 0.619 RESID 13 (E): -0.245 -0.165 -0.864 1.585 -0.255 -0.012 RESID 14 (M): -0.086 0.097 -1.410 1.096 1.119 1.205 RESID 15 (V): 2.671 -0.181 -2.921 1.031 1.038 0.687 RESID 16 (A): 0.348 -0.657 -1.147 1.742 -0.485 0.899 RESID 17 (E): -1.639 -0.213 0.224 2.131 0.083 0.095 RESID 18 (K): -2.076 0.136 -0.590 -1.724 -1.593 0.779 RESID 19 (L): -4.718 0.197 -1.128 1.098 -0.957 0.966 RESID 20 (N): -0.435 -0.053 -1.605 -0.073 -0.713 -0.536 RESID 21 (K): -3.233 0.263 -2.728 -2.643 1.694 1.124 RESID 22 (D): -5.516 -0.043 -2.145 -0.519 -0.546 -0.550 RESID 23 (K): 1.715 -0.276 -1.933 0.310 -0.071 -0.034 RESID 24 (A): -0.735 -0.024 -0.978 0.143 0.246 0.434 RESID 25 (I): -6.222 0.198 -2.922 -0.839 0.150 0.007 RESID 26 (I): 1.441 -0.029 -2.976 -0.478 1.136 -0.193 RESID 27 (T): -4.187 0.230 -0.621 -1.564 0.762 0.892 RESID 28 (T): -6.725 -0.516 -1.593 1.097 -0.996 0.135 RESID 29 (D): -4.737 -0.076 -1.468 0.823 -0.338 0.062 RESID 30 (S): 0.680 -0.235 -3.040 1.654 -0.584 0.174 RESID 31 (R): -1.458 0.262 0.156 -0.632 0.319 1.905 RESID 32 (F): 6.165 -0.211 -3.982 2.447 0.279 0.185 RESID 33 (I): -3.220 0.191 0.577 0.772 -1.071 1.374 RESID 34 (E): -1.379 -0.320 -2.965 3.697 -0.672 1.625 RESID 35 (D): -7.774 0.564 -2.588 -0.606 0.445 -0.766 RESID 36 (L): -2.131 -0.095 -2.663 -0.336 -2.017 0.064 RESID 37 (K): -3.484 0.136 -0.724 -0.706 -1.377 -0.017 RESID 38 (A): -0.123 0.254 -1.507 -0.616 1.501 0.976 RESID 39 (D): -1.496 0.197 -1.740 -1.665 0.517 0.634 RESID 40 (S): 0.260 0.033 -2.476 -1.320 2.245 0.442 RESID 41 (L): 7.722 -0.027 -2.240 0.259 0.204 0.194 RESID 42 (D): 1.102 -0.061 -1.477 0.219 0.460 -0.118 RESID 43 (T): -2.289 -0.453 ----- 0.417 0.090 -0.473 RESID 44 (V): ----- -0.032 -1.581 -0.138 0.883 ----- RESID 45 (E): -0.741 -0.130 -0.780 0.916 -0.574 0.246 RESID 46 (L): 1.202 0.047 -4.063 0.447 -0.767 -0.172 RESID 47 (M): 0.893 0.074 -1.486 -0.411 -0.731 0.048 RESID 48 (M): -2.839 0.138 -1.135 1.217 1.196 0.412 RESID 49 (A): -0.761 0.192 -0.298 -0.021 0.113 0.218 RESID 50 (I): 5.366 -0.134 -2.745 1.926 0.132 0.311 RESID 51 (E): 0.053 -0.292 -1.050 1.141 -0.141 0.067 RESID 52 (V): 2.498 -0.172 -0.702 0.148 0.914 0.221 RESID 53 (E): -0.215 -0.245 -2.062 0.140 -0.128 0.051 RESID 54 (Y): -6.396 0.016 -2.727 0.438 0.222 0.483 RESID 55 (G): 4.987 ----- -0.925 2.310 ----- -0.046 RESID 56 (I): -0.623 0.145 -2.280 0.536 1.349 0.012 RESID 57 (D): -0.245 -0.156 -0.684 -0.803 -0.337 -0.113 RESID 58 (I): 4.029 -0.125 -3.411 1.241 -2.568 1.313 RESID 59 (P): ----- -0.154 -1.521 0.570 0.053 ----- RESID 60 (D): 2.770 -0.039 -2.525 0.395 0.008 0.149 RESID 61 (D): -2.925 -0.096 -1.458 -0.345 -0.391 -0.019 RESID 62 (E): 1.904 -0.146 0.612 2.324 0.285 -0.510 RESID 63 (A): 0.446 -0.457 0.678 1.053 -0.487 0.920 RESID 64 (T): 2.389 -0.209 -2.387 1.884 -0.507 -0.097 RESID 65 (K): -2.544 -0.128 -0.726 0.302 0.693 -0.426 RESID 66 (I): 12.303 -0.744 -2.365 2.872 -0.493 -0.005 RESID 67 (K): 5.099 0.494 -0.754 -3.304 2.217 1.969 RESID 68 (T): -0.172 0.596 -2.431 -2.186 3.904 0.376 RESID 69 (V): -2.477 -0.323 -1.136 2.276 0.065 -1.053 RESID 70 (S): 0.507 -0.208 -1.737 0.397 -0.184 0.389 RESID 71 (D): -1.506 -0.179 -0.991 0.667 1.144 0.336 RESID 72 (V): -0.698 -0.020 -3.105 -0.597 0.275 -0.750 RESID 73 (I): 2.903 -0.425 -3.445 3.006 2.076 0.145 RESID 74 (K): -3.151 -0.171 -2.883 0.494 0.349 0.911 RESID 75 (Y): -0.590 -0.344 -1.932 0.598 -0.493 -0.387 RESID 76 (I): -0.892 -0.131 -0.702 0.236 1.539 -0.643 RESID 77 (K): -3.101 -0.053 -1.224 0.650 0.659 0.756 RESID 78 (E): 0.269 0.031 -1.905 0.088 0.322 0.151 RESID 79 (R): -0.202 0.274 -1.780 -0.526 -0.329 0.299 RESID 80 (Q): 0.518 0.178 -2.271 -0.323 0.707 -0.119 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 74 Average Difference: 0.241 +/- 3.364 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 78 Average Difference: 0.056 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.998 ppm Count: 76 Average Difference: 1.712 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 77 Average Difference: -0.457 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 76 Average Difference: -0.120 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 74 Average Difference: -0.255 +/- 0.597 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.169 0.030 RESID 4 (T): C 172.396 172.396 173.776 -1.380 RESID 4 (T): CA 62.877 62.877 63.366 -0.489 RESID 4 (T): CB 69.501 69.501 68.589 0.912 RESID 5 (D): N 123.982 123.982 119.844 4.138 RESID 5 (D): HA 4.560 4.560 4.604 -0.044 RESID 5 (D): C 174.716 174.716 177.859 -3.143 RESID 5 (D): CA 54.733 54.733 55.845 -1.112 RESID 5 (D): CB 41.451 41.451 41.252 0.199 RESID 5 (D): H 8.457 8.457 8.462 -0.005 RESID 6 (K): N 122.949 122.949 120.052 2.897 RESID 6 (K): HA 4.141 4.141 4.141 -0.000 RESID 6 (K): C 177.076 177.076 178.647 -1.571 RESID 6 (K): CA 58.725 58.725 58.609 0.116 RESID 6 (K): CB 32.481 32.481 31.784 0.697 RESID 6 (K): H 8.421 8.421 8.376 0.045 RESID 7 (I): N 121.024 121.024 118.395 2.629 RESID 7 (I): HA 4.036 4.036 3.782 0.254 RESID 7 (I): C 174.780 174.780 177.543 -2.763 RESID 7 (I): CA 64.418 64.418 64.486 -0.067 RESID 7 (I): CB 37.541 37.541 37.540 0.001 RESID 7 (I): H 8.055 8.055 8.204 -0.149 RESID 8 (E): N 119.901 119.901 119.111 0.790 RESID 8 (E): HA 3.620 3.620 3.966 -0.346 RESID 8 (E): C 175.403 175.403 178.845 -3.442 RESID 8 (E): CA 60.226 60.226 59.562 0.664 RESID 8 (E): CB 29.793 29.793 29.230 0.563 RESID 8 (E): H 8.178 8.178 7.738 0.440 RESID 9 (Q): N 114.019 114.019 118.191 -4.172 RESID 9 (Q): HA 3.887 3.887 4.325 -0.438 RESID 9 (Q): C 176.383 176.383 178.206 -1.823 RESID 9 (Q): CA 59.031 59.031 57.429 1.602 RESID 9 (Q): CB 28.829 28.829 29.127 -0.298 RESID 9 (Q): H 7.923 7.923 7.758 0.165 RESID 10 (K): N 119.999 119.999 120.992 -0.993 RESID 10 (K): HA 4.182 4.182 4.172 0.010 RESID 10 (K): C 176.671 176.671 177.789 -1.118 RESID 10 (K): CA 58.067 58.067 58.065 0.003 RESID 10 (K): CB 31.522 31.522 32.210 -0.688 RESID 10 (K): H 7.783 7.783 8.110 -0.327 RESID 11 (V): N 119.291 119.291 121.193 -1.902 RESID 11 (V): HA 3.602 3.602 3.859 -0.257 RESID 11 (V): C 176.092 176.092 176.844 -0.752 RESID 11 (V): CA 67.715 67.715 65.286 2.429 RESID 11 (V): CB 30.791 30.791 31.730 -0.939 RESID 11 (V): H 8.928 8.928 7.728 1.200 RESID 12 (I): N 119.163 119.163 119.778 -0.615 RESID 12 (I): HA 3.413 3.413 3.742 -0.329 RESID 12 (I): C 175.417 175.417 177.176 -1.759 RESID 12 (I): CA 68.032 68.032 64.528 3.504 RESID 12 (I): CB 37.135 37.135 37.812 -0.677 RESID 12 (I): H 8.255 8.255 7.277 0.978 RESID 13 (E): N 118.515 118.515 118.617 -0.102 RESID 13 (E): HA 3.868 3.868 4.071 -0.203 RESID 13 (E): C 177.514 177.514 177.728 -0.214 RESID 13 (E): CA 60.145 60.145 58.962 1.183 RESID 13 (E): CB 29.487 29.487 29.393 0.094 RESID 13 (E): H 7.821 7.821 8.356 -0.535 RESID 14 (M): N 120.174 120.174 118.693 1.481 RESID 14 (M): HA 4.168 4.168 4.202 -0.034 RESID 14 (M): C 176.631 176.631 177.688 -1.057 RESID 14 (M): CA 59.409 59.409 58.375 1.034 RESID 14 (M): CB 33.931 33.931 33.018 0.913 RESID 14 (M): H 8.610 8.610 7.441 1.169 RESID 15 (V): N 120.579 120.579 118.981 1.598 RESID 15 (V): HA 3.441 3.441 3.578 -0.137 RESID 15 (V): C 175.086 175.086 177.717 -2.631 RESID 15 (V): CA 67.096 67.096 66.455 0.641 RESID 15 (V): CB 31.481 31.481 30.803 0.678 RESID 15 (V): H 8.975 8.975 8.087 0.888 RESID 16 (A): N 121.102 121.102 120.686 0.416 RESID 16 (A): HA 3.778 3.778 4.374 -0.596 RESID 16 (A): C 178.027 178.027 179.420 -1.393 RESID 16 (A): CA 55.944 55.944 54.346 1.598 RESID 16 (A): CB 18.234 18.234 18.542 -0.308 RESID 16 (A): H 8.387 8.387 7.584 0.803 RESID 17 (E): N 115.683 115.683 117.373 -1.690 RESID 17 (E): HA 4.102 4.102 4.264 -0.162 RESID 17 (E): C 177.810 177.810 177.922 -0.112 RESID 17 (E): CA 59.241 59.241 57.094 2.147 RESID 17 (E): CB 30.175 30.175 30.182 -0.007 RESID 17 (E): H 8.043 8.043 8.018 0.025 RESID 18 (K): N 116.582 116.582 119.046 -2.464 RESID 18 (K): HA 4.186 4.186 3.963 0.223 RESID 18 (K): C 175.949 175.949 176.944 -0.995 RESID 18 (K): CA 57.029 57.029 59.186 -2.157 RESID 18 (K): CB 31.479 31.479 32.830 -1.351 RESID 18 (K): H 8.669 8.669 8.002 0.667 RESID 19 (L): N 113.633 113.633 117.316 -3.683 RESID 19 (L): HA 4.491 4.491 4.308 0.183 RESID 19 (L): C 174.261 174.261 175.215 -0.954 RESID 19 (L): CA 54.230 54.230 52.894 1.336 RESID 19 (L): CB 40.477 40.477 41.335 -0.858 RESID 19 (L): H 8.226 8.226 7.128 1.098 RESID 20 (N): N 117.866 117.866 116.742 1.124 RESID 20 (N): HA 4.416 4.416 4.463 -0.047 RESID 20 (N): C 172.278 172.278 174.093 -1.815 RESID 20 (N): CA 54.058 54.058 54.290 -0.232 RESID 20 (N): CB 36.788 36.788 36.748 0.040 RESID 20 (N): H 7.616 7.616 8.039 -0.423 RESID 21 (K): N 117.035 117.035 120.268 -3.233 RESID 21 (K): HA 4.717 4.717 4.433 0.284 RESID 21 (K): C 173.009 173.009 175.706 -2.697 RESID 21 (K): CA 52.589 52.589 54.970 -2.381 RESID 21 (K): CB 36.114 36.114 34.852 1.262 RESID 21 (K): H 8.473 8.473 7.575 0.898 RESID 22 (D): N 120.954 120.954 126.832 -5.878 RESID 22 (D): HA 4.422 4.422 4.459 -0.037 RESID 22 (D): C 175.257 175.257 177.521 -2.264 RESID 22 (D): CA 54.220 54.220 55.299 -1.079 RESID 22 (D): CB 41.895 41.895 42.477 -0.582 RESID 22 (D): H 8.261 8.261 8.899 -0.638 RESID 23 (K): N 125.865 125.865 124.401 1.464 RESID 23 (K): HA 3.742 3.742 4.081 -0.339 RESID 23 (K): C 175.599 175.599 177.117 -1.518 RESID 23 (K): CA 59.607 59.607 58.470 1.137 RESID 23 (K): CB 32.184 32.184 32.169 0.015 RESID 23 (K): H 8.697 8.697 8.624 0.073 RESID 24 (A): N 118.731 118.731 120.185 -1.454 RESID 24 (A): HA 4.110 4.110 4.299 -0.189 RESID 24 (A): C 177.449 177.449 178.008 -0.559 RESID 24 (A): CA 54.192 54.192 53.087 1.105 RESID 24 (A): CB 19.018 19.018 19.339 -0.321 RESID 24 (A): H 8.509 8.509 7.876 0.633 RESID 25 (I): N 110.020 110.020 116.157 -6.137 RESID 25 (I): HA 4.406 4.406 4.242 0.164 RESID 25 (I): C 173.524 173.524 175.510 -1.986 RESID 25 (I): CA 60.373 60.373 61.452 -1.079 RESID 25 (I): CB 38.423 38.423 39.847 -1.424 RESID 25 (I): H 7.562 7.562 7.765 -0.203 RESID 26 (I): N 122.932 122.932 122.166 0.766 RESID 26 (I): HA 3.961 3.961 3.921 0.040 RESID 26 (I): C 172.610 172.610 175.810 -3.200 RESID 26 (I): CA 61.520 61.520 62.116 -0.596 RESID 26 (I): CB 37.367 37.367 35.576 1.791 RESID 26 (I): H 7.377 7.377 7.594 -0.217 RESID 27 (T): N 116.747 116.747 119.606 -2.859 RESID 27 (T): HA 4.857 4.857 4.698 0.159 RESID 27 (T): C 174.186 174.186 175.019 -0.833 RESID 27 (T): CA 58.917 58.917 60.376 -1.459 RESID 27 (T): CB 72.257 72.257 71.648 0.609 RESID 27 (T): H 8.549 8.549 8.383 0.166 RESID 28 (T): N 110.578 110.578 116.237 -5.659 RESID 28 (T): HA 3.743 3.743 4.043 -0.300 RESID 28 (T): C 172.642 172.642 175.710 -3.068 RESID 28 (T): CA 65.306 65.306 64.851 0.455 RESID 28 (T): CB 67.621 67.621 68.992 -1.371 RESID 28 (T): H 8.817 8.817 8.652 0.165 RESID 29 (D): N 117.036 117.036 117.822 -0.786 RESID 29 (D): HA 4.719 4.719 4.729 -0.010 RESID 29 (D): C 174.246 174.246 175.697 -1.451 RESID 29 (D): CA 54.208 54.208 52.687 1.521 RESID 29 (D): CB 41.567 41.567 40.793 0.774 RESID 29 (D): H 7.777 7.777 8.160 -0.383 RESID 30 (S): N 117.171 117.171 116.459 0.712 RESID 30 (S): HA 4.063 4.063 4.296 -0.233 RESID 30 (S): C 171.138 171.138 174.569 -3.431 RESID 30 (S): CA 61.581 61.581 59.941 1.640 RESID 30 (S): CB 63.349 63.349 63.477 -0.128 RESID 30 (S): H 7.619 7.619 7.860 -0.241 RESID 31 (R): N 124.648 124.648 127.166 -2.518 RESID 31 (R): HA 4.644 4.644 4.323 0.321 RESID 31 (R): C 176.660 176.660 176.716 -0.056 RESID 31 (R): CA 54.323 54.323 54.671 -0.348 RESID 31 (R): CB 30.539 30.539 29.552 0.987 RESID 31 (R): H 10.379 10.379 8.606 1.773 RESID 32 (F): N 124.068 124.068 118.201 5.867 RESID 32 (F): HA 3.964 3.964 4.159 -0.195 RESID 32 (F): C 173.376 173.376 177.338 -3.962 RESID 32 (F): CA 62.578 62.578 60.134 2.444 RESID 32 (F): CB 38.147 38.147 38.059 0.088 RESID 32 (F): H 7.833 7.833 7.618 0.215 RESID 33 (I): N 116.395 116.395 120.042 -3.647 RESID 33 (I): HA 4.044 4.044 3.828 0.216 RESID 33 (I): C 178.005 178.005 177.319 0.686 RESID 33 (I): CA 64.293 64.293 63.700 0.593 RESID 33 (I): CB 36.905 36.905 37.922 -1.017 RESID 33 (I): H 8.696 8.696 7.495 1.201 RESID 34 (E): N 117.346 117.346 118.853 -1.507 RESID 34 (E): HA 3.859 3.859 4.147 -0.288 RESID 34 (E): C 175.723 175.723 178.959 -3.236 RESID 34 (E): CA 62.485 62.485 59.018 3.467 RESID 34 (E): CB 29.032 29.032 29.759 -0.727 RESID 34 (E): H 9.408 9.408 7.817 1.591 RESID 35 (D): N 112.053 112.053 120.433 -8.380 RESID 35 (D): HA 5.026 5.026 4.389 0.637 RESID 35 (D): C 175.237 175.237 177.970 -2.733 RESID 35 (D): CA 55.996 55.996 57.082 -1.086 RESID 35 (D): CB 41.508 41.508 41.012 0.496 RESID 35 (D): H 7.527 7.527 8.454 -0.927 RESID 36 (L): N 115.898 115.898 118.790 -2.892 RESID 36 (L): HA 4.274 4.274 4.331 -0.057 RESID 36 (L): C 172.955 172.955 176.333 -3.378 RESID 36 (L): CA 54.739 54.739 55.124 -0.385 RESID 36 (L): CB 40.891 40.891 42.693 -1.802 RESID 36 (L): H 7.648 7.648 7.696 -0.048 RESID 37 (K): N 114.307 114.307 116.634 -2.327 RESID 37 (K): HA 4.207 4.207 4.080 0.127 RESID 37 (K): C 174.539 174.539 175.283 -0.744 RESID 37 (K): CA 55.942 55.942 56.831 -0.889 RESID 37 (K): CB 28.513 28.513 29.239 -0.726 RESID 37 (K): H 7.247 7.247 7.460 -0.213 RESID 38 (A): N 121.453 121.453 122.879 -1.426 RESID 38 (A): HA 4.392 4.392 4.175 0.217 RESID 38 (A): C 175.605 175.605 177.182 -1.577 RESID 38 (A): CA 52.008 52.008 52.379 -0.371 RESID 38 (A): CB 20.568 20.568 19.442 1.126 RESID 38 (A): H 8.442 8.442 7.831 0.611 RESID 39 (D): N 123.391 123.391 125.252 -1.861 RESID 39 (D): HA 4.782 4.782 4.458 0.324 RESID 39 (D): C 175.798 175.798 177.252 -1.454 RESID 39 (D): CA 52.823 52.823 54.400 -1.577 RESID 39 (D): CB 42.613 42.613 41.559 1.054 RESID 39 (D): H 9.038 9.038 8.239 0.799 RESID 40 (S): N 116.961 116.961 114.495 2.466 RESID 40 (S): HA 4.226 4.226 4.227 -0.001 RESID 40 (S): C 174.197 174.197 175.836 -1.639 RESID 40 (S): CA 60.234 60.234 60.712 -0.478 RESID 40 (S): CB 65.619 65.619 63.476 2.143 RESID 40 (S): H 8.936 8.936 8.489 0.447 RESID 41 (L): N 124.152 124.152 117.546 6.606 RESID 41 (L): HA 4.187 4.187 4.540 -0.353 RESID 41 (L): C 175.316 175.316 177.308 -1.992 RESID 41 (L): CA 57.873 57.873 56.508 1.365 RESID 41 (L): CB 41.085 41.085 40.761 0.324 RESID 41 (L): H 8.279 8.279 7.861 0.418 RESID 42 (D): N 120.193 120.193 120.440 -0.247 RESID 42 (D): HA 4.415 4.415 4.459 -0.044 RESID 42 (D): C 176.858 176.858 178.015 -1.157 RESID 42 (D): CA 57.144 57.144 57.236 -0.092 RESID 42 (D): CB 40.895 40.895 40.745 0.150 RESID 42 (D): H 8.002 8.002 8.149 -0.147 RESID 43 (T): N 112.919 112.919 115.209 -2.290 RESID 43 (T): HA 3.554 3.554 3.949 -0.395 RESID 43 (T): CA 66.658 66.658 65.915 0.743 RESID 43 (T): CB 68.423 68.423 68.534 -0.111 RESID 43 (T): H 7.939 7.939 7.538 0.401 RESID 44 (V): HA 3.645 3.645 3.602 0.043 RESID 44 (V): C 176.576 176.576 178.019 -1.443 RESID 44 (V): CA 66.873 66.873 66.607 0.266 RESID 44 (V): CB 31.658 31.658 31.108 0.551 RESID 45 (E): N 119.120 119.120 119.394 -0.274 RESID 45 (E): HA 4.060 4.060 4.177 -0.117 RESID 45 (E): C 178.332 178.332 179.088 -0.756 RESID 45 (E): CA 59.618 59.618 58.781 0.837 RESID 45 (E): CB 29.229 29.229 29.689 -0.460 RESID 45 (E): H 7.867 7.867 7.635 0.232 RESID 46 (L): N 121.527 121.527 119.963 1.564 RESID 46 (L): HA 3.997 3.997 3.928 0.069 RESID 46 (L): C 175.472 175.472 179.834 -4.362 RESID 46 (L): CA 58.391 58.391 58.066 0.325 RESID 46 (L): CB 41.312 41.312 41.949 -0.637 RESID 46 (L): H 8.200 8.200 8.494 -0.294 RESID 47 (M): N 117.675 117.675 115.946 1.729 RESID 47 (M): HA 4.141 4.141 4.061 0.080 RESID 47 (M): C 177.030 177.030 178.341 -1.311 RESID 47 (M): CA 57.924 57.924 58.371 -0.447 RESID 47 (M): CB 31.672 31.672 32.331 -0.659 RESID 47 (M): H 8.330 8.330 8.218 0.112 RESID 48 (M): N 117.614 117.614 121.310 -3.696 RESID 48 (M): HA 4.343 4.343 4.460 -0.117 RESID 48 (M): C 176.562 176.562 177.457 -0.895 RESID 48 (M): CA 58.942 58.942 57.630 1.312 RESID 48 (M): CB 32.951 32.951 31.967 0.984 RESID 48 (M): H 8.148 8.148 7.626 0.522 RESID 49 (A): N 121.729 121.729 121.659 0.070 RESID 49 (A): HA 4.220 4.220 4.093 0.127 RESID 49 (A): C 179.111 179.111 179.749 -0.638 RESID 49 (A): CA 54.902 54.902 54.735 0.167 RESID 49 (A): CB 17.956 17.956 17.911 0.045 RESID 49 (A): H 7.890 7.890 7.799 0.091 RESID 50 (I): N 122.294 122.294 116.426 5.868 RESID 50 (I): HA 3.716 3.716 4.027 -0.311 RESID 50 (I): C 175.507 175.507 178.001 -2.494 RESID 50 (I): CA 64.908 64.908 62.058 2.850 RESID 50 (I): CB 36.664 36.664 36.792 -0.128 RESID 50 (I): H 8.428 8.428 8.209 0.219 RESID 51 (E): N 120.060 120.060 120.675 -0.615 RESID 51 (E): HA 4.059 4.059 4.349 -0.290 RESID 51 (E): C 178.398 178.398 179.268 -0.870 RESID 51 (E): CA 60.419 60.419 59.254 1.165 RESID 51 (E): CB 30.212 30.212 30.017 0.195 RESID 51 (E): H 8.281 8.281 8.074 0.207 RESID 52 (V): N 117.342 117.342 117.459 -0.117 RESID 52 (V): HA 3.725 3.725 3.930 -0.205 RESID 52 (V): C 176.701 176.701 177.187 -0.486 RESID 52 (V): CA 65.682 65.682 65.292 0.390 RESID 52 (V): CB 32.278 32.278 31.207 1.071 RESID 52 (V): H 7.714 7.714 7.636 0.078 RESID 53 (E): N 120.657 120.657 120.466 0.191 RESID 53 (E): HA 3.876 3.876 4.143 -0.267 RESID 53 (E): C 175.734 175.734 178.333 -2.599 RESID 53 (E): CA 58.823 58.823 57.984 0.839 RESID 53 (E): CB 29.817 29.817 29.637 0.180 RESID 53 (E): H 8.191 8.191 7.878 0.313 RESID 54 (Y): N 111.170 111.170 117.863 -6.693 RESID 54 (Y): HA 4.483 4.483 4.397 0.086 RESID 54 (Y): C 174.031 174.031 176.910 -2.879 RESID 54 (Y): CA 59.478 59.478 59.091 0.387 RESID 54 (Y): CB 39.373 39.373 39.352 0.021 RESID 54 (Y): H 8.106 8.106 7.641 0.465 RESID 55 (G): N 112.483 112.483 108.150 4.333 RESID 55 (G): C 172.863 172.863 173.823 -0.960 RESID 55 (G): CA 47.593 47.593 45.545 2.048 RESID 55 (G): H 8.047 8.047 8.034 0.013 RESID 56 (I): N 112.002 112.002 114.030 -2.028 RESID 56 (I): HA 4.692 4.692 4.593 0.099 RESID 56 (I): C 171.179 171.179 174.211 -3.032 RESID 56 (I): CA 58.776 58.776 58.327 0.449 RESID 56 (I): CB 42.063 42.063 41.083 0.980 RESID 56 (I): H 7.491 7.491 7.346 0.145 RESID 57 (D): N 119.662 119.662 123.111 -3.449 RESID 57 (D): HA 4.940 4.940 4.784 0.156 RESID 57 (D): C 174.016 174.016 174.993 -0.977 RESID 57 (D): CA 52.946 52.946 55.044 -2.099 RESID 57 (D): CB 43.115 43.115 41.414 1.701 RESID 57 (D): H 8.314 8.314 8.568 -0.254 RESID 58 (I): N 125.903 125.903 124.272 1.631 RESID 58 (I): HA 4.360 4.360 4.492 -0.132 RESID 58 (I): C 170.591 170.591 173.745 -3.154 RESID 58 (I): CA 59.354 59.354 58.633 0.721 RESID 58 (I): CB 37.984 37.984 39.966 -1.982 RESID 58 (I): H 9.901 9.901 8.246 1.655 RESID 59 (P): HA 4.536 4.536 4.684 -0.148 RESID 59 (P): C 175.502 175.502 177.091 -1.589 RESID 59 (P): CA 62.523 62.523 61.931 0.592 RESID 59 (P): CB 32.790 32.790 32.685 0.105 RESID 60 (D): N 122.930 122.930 120.200 2.730 RESID 60 (D): HA 4.233 4.233 4.251 -0.018 RESID 60 (D): C 175.742 175.742 178.241 -2.499 RESID 60 (D): CA 57.966 57.966 57.582 0.384 RESID 60 (D): CB 40.410 40.410 40.317 0.093 RESID 60 (D): H 8.880 8.880 8.668 0.212 RESID 61 (D): N 115.336 115.336 118.992 -3.656 RESID 61 (D): HA 4.342 4.342 4.415 -0.073 RESID 61 (D): C 176.158 176.158 177.613 -1.455 RESID 61 (D): CA 56.199 56.199 56.663 -0.464 RESID 61 (D): CB 39.990 39.990 40.395 -0.405 RESID 61 (D): H 8.736 8.736 8.738 -0.002 RESID 62 (E): N 118.044 118.044 116.131 1.913 RESID 62 (E): HA 4.237 4.237 4.465 -0.228 RESID 62 (E): C 177.114 177.114 176.611 0.503 RESID 62 (E): CA 57.354 57.354 55.130 2.224 RESID 62 (E): CB 29.151 29.151 29.104 0.047 RESID 62 (E): H 7.419 7.419 7.947 -0.528 RESID 63 (A): N 123.014 123.014 122.507 0.507 RESID 63 (A): HA 3.708 3.708 4.126 -0.418 RESID 63 (A): C 177.936 177.936 177.236 0.700 RESID 63 (A): CA 55.400 55.400 54.301 1.099 RESID 63 (A): CB 18.245 18.245 18.703 -0.458 RESID 63 (A): H 8.338 8.338 7.529 0.809 RESID 64 (T): N 107.396 107.396 105.303 2.093 RESID 64 (T): HA 4.038 4.038 4.271 -0.233 RESID 64 (T): C 173.058 173.058 175.713 -2.655 RESID 64 (T): CA 64.120 64.120 62.454 1.666 RESID 64 (T): CB 69.241 69.241 69.823 -0.582 RESID 64 (T): H 7.534 7.534 7.648 -0.114 RESID 65 (K): N 118.248 118.248 120.561 -2.313 RESID 65 (K): HA 4.233 4.233 4.259 -0.026 RESID 65 (K): C 174.655 174.655 175.341 -0.686 RESID 65 (K): CA 56.591 56.591 57.500 -0.909 RESID 65 (K): CB 33.090 33.090 32.785 0.305 RESID 65 (K): H 7.201 7.201 7.526 -0.325 RESID 66 (I): N 121.918 121.918 110.319 11.599 RESID 66 (I): HA 3.872 3.872 4.523 -0.651 RESID 66 (I): C 172.490 172.490 174.837 -2.347 RESID 66 (I): CA 62.250 62.250 58.914 3.336 RESID 66 (I): CB 37.132 37.132 37.249 -0.117 RESID 66 (I): H 7.323 7.323 7.354 -0.031 RESID 67 (K): N 126.438 126.438 121.177 5.261 RESID 67 (K): HA 4.787 4.787 4.240 0.547 RESID 67 (K): C 176.156 176.156 177.241 -1.085 RESID 67 (K): CA 56.078 56.078 58.890 -2.812 RESID 67 (K): CB 35.435 35.435 33.278 2.157 RESID 67 (K): H 9.625 9.625 7.552 2.073 RESID 68 (T): N 111.201 111.201 111.038 0.163 RESID 68 (T): HA 5.041 5.041 4.462 0.579 RESID 68 (T): C 173.425 173.425 175.127 -1.702 RESID 68 (T): CA 58.436 58.436 61.019 -2.583 RESID 68 (T): CB 73.683 73.683 70.672 3.011 RESID 68 (T): H 8.308 8.308 7.776 0.532 RESID 69 (V): N 120.740 120.740 120.757 -0.017 RESID 69 (V): HA 3.456 3.456 3.892 -0.436 RESID 69 (V): C 176.481 176.481 177.760 -1.279 RESID 69 (V): CA 67.506 67.506 65.290 2.216 RESID 69 (V): CB 31.255 31.255 30.815 0.440 RESID 69 (V): H 7.685 7.685 8.514 -0.830 RESID 70 (S): N 114.441 114.441 115.551 -1.110 RESID 70 (S): HA 4.094 4.094 4.274 -0.180 RESID 70 (S): C 174.461 174.461 176.038 -1.577 RESID 70 (S): CA 61.222 61.222 61.148 0.074 RESID 70 (S): CB 62.761 62.761 63.204 -0.443 RESID 70 (S): H 8.866 8.866 8.390 0.476 RESID 71 (D): N 121.065 121.065 123.749 -2.684 RESID 71 (D): HA 4.434 4.434 4.635 -0.201 RESID 71 (D): C 177.272 177.272 177.964 -0.692 RESID 71 (D): CA 57.801 57.801 57.326 0.475 RESID 71 (D): CB 41.976 41.976 40.546 1.430 RESID 71 (D): H 8.094 8.094 7.808 0.286 RESID 72 (V): N 120.351 120.351 120.593 -0.242 RESID 72 (V): HA 3.706 3.706 3.789 -0.083 RESID 72 (V): C 174.409 174.409 176.961 -2.552 RESID 72 (V): CA 66.232 66.232 66.020 0.212 RESID 72 (V): CB 31.733 31.733 32.167 -0.434 RESID 72 (V): H 7.714 7.714 8.347 -0.633 RESID 73 (I): N 120.114 120.114 117.898 2.216 RESID 73 (I): HA 3.365 3.365 3.955 -0.590 RESID 73 (I): C 175.111 175.111 177.623 -2.512 RESID 73 (I): CA 66.114 66.114 62.517 3.596 RESID 73 (I): CB 38.264 38.264 36.675 1.589 RESID 73 (I): H 7.710 7.710 7.531 0.179 RESID 74 (K): N 118.158 118.158 120.583 -2.425 RESID 74 (K): HA 3.863 3.863 4.137 -0.274 RESID 74 (K): C 175.814 175.814 178.701 -2.887 RESID 74 (K): CA 59.868 59.868 58.726 1.142 RESID 74 (K): CB 32.727 32.727 32.939 -0.212 RESID 74 (K): H 8.422 8.422 7.560 0.862 RESID 75 (Y): N 119.834 119.834 120.892 -1.058 RESID 75 (Y): HA 3.959 3.959 4.360 -0.401 RESID 75 (Y): C 176.122 176.122 177.570 -1.448 RESID 75 (Y): CA 62.025 62.025 61.464 0.561 RESID 75 (Y): CB 38.891 38.891 39.349 -0.458 RESID 75 (Y): H 7.701 7.701 8.281 -0.580 RESID 76 (I): N 117.609 117.609 118.707 -1.098 RESID 76 (I): HA 3.255 3.255 3.444 -0.189 RESID 76 (I): C 176.730 176.730 177.815 -1.085 RESID 76 (I): CA 65.383 65.383 65.109 0.274 RESID 76 (I): CB 38.797 38.797 37.324 1.473 RESID 76 (I): H 8.032 8.032 7.951 0.081 RESID 77 (K): N 117.750 117.750 119.530 -1.780 RESID 77 (K): HA 3.804 3.804 3.896 -0.092 RESID 77 (K): C 177.793 177.793 177.776 0.017 RESID 77 (K): CA 60.288 60.288 59.370 0.918 RESID 77 (K): CB 32.504 32.504 31.970 0.534 RESID 77 (K): H 8.353 8.353 7.802 0.551 RESID 78 (E): N 117.517 117.517 116.651 0.866 RESID 78 (E): HA 4.048 4.048 4.104 -0.056 RESID 78 (E): C 175.974 175.974 178.177 -2.203 RESID 78 (E): CA 58.352 58.352 57.894 0.458 RESID 78 (E): CB 29.598 29.598 29.715 -0.117 RESID 78 (E): H 8.057 8.057 7.620 0.437 RESID 79 (R): N 117.613 117.613 119.313 -1.700 RESID 79 (R): HA 4.271 4.271 4.059 0.212 RESID 79 (R): C 174.583 174.583 177.412 -2.829 RESID 79 (R): CA 55.965 55.965 57.160 -1.196 RESID 79 (R): CB 30.171 30.171 30.536 -0.365 RESID 79 (R): H 7.544 7.544 7.761 -0.217 RESID 80 (Q): N 119.495 119.495 119.078 0.417 RESID 80 (Q): HA 4.400 4.400 4.167 0.233 RESID 80 (Q): C 173.178 173.178 174.570 -1.392 RESID 80 (Q): CA 56.114 56.114 57.073 -0.959 RESID 80 (Q): CB 29.391 29.391 29.192 0.199 RESID 80 (Q): H 7.675 7.675 7.996 -0.321 N HA C CA CB H RESID 5 (D): 4.138 -0.044 -3.143 -1.112 0.199 -0.005 RESID 6 (K): 2.897 -0.000 -1.571 0.116 0.697 0.045 RESID 7 (I): 2.629 0.254 -2.763 -0.067 0.001 -0.149 RESID 8 (E): 0.790 -0.346 -3.442 0.664 0.563 0.440 RESID 9 (Q): -4.172 -0.438 -1.823 1.602 -0.298 0.165 RESID 10 (K): -0.993 0.010 -1.118 0.003 -0.688 -0.327 RESID 11 (V): -1.902 -0.257 -0.752 2.429 -0.939 1.200 RESID 12 (I): -0.615 -0.329 -1.759 3.504 -0.677 0.978 RESID 13 (E): -0.102 -0.203 -0.214 1.183 0.094 -0.535 RESID 14 (M): 1.481 -0.034 -1.057 1.034 0.913 1.169 RESID 15 (V): 1.598 -0.137 -2.631 0.641 0.678 0.888 RESID 16 (A): 0.416 -0.596 -1.393 1.598 -0.308 0.803 RESID 17 (E): -1.690 -0.162 -0.112 2.147 -0.007 0.025 RESID 18 (K): -2.464 0.223 -0.995 -2.157 -1.351 0.667 RESID 19 (L): -3.683 0.183 -0.954 1.336 -0.858 1.098 RESID 20 (N): 1.124 -0.047 -1.815 -0.232 0.040 -0.423 RESID 21 (K): -3.233 0.284 -2.697 -2.381 1.262 0.898 RESID 22 (D): -5.878 -0.037 -2.264 -1.079 -0.582 -0.638 RESID 23 (K): 1.464 -0.339 -1.518 1.137 0.015 0.073 RESID 24 (A): -1.454 -0.189 -0.559 1.105 -0.321 0.633 RESID 25 (I): -6.137 0.164 -1.986 -1.079 -1.424 -0.203 RESID 26 (I): 0.766 0.040 -3.200 -0.596 1.791 -0.217 RESID 27 (T): -2.859 0.159 -0.833 -1.459 0.609 0.166 RESID 28 (T): -5.659 -0.300 -3.068 0.455 -1.371 0.165 RESID 29 (D): -0.786 -0.010 -1.451 1.521 0.774 -0.383 RESID 30 (S): 0.712 -0.233 -3.431 1.640 -0.128 -0.241 RESID 31 (R): -2.518 0.321 -0.056 -0.348 0.987 1.773 RESID 32 (F): 5.867 -0.195 -3.962 2.444 0.088 0.215 RESID 33 (I): -3.647 0.216 0.686 0.593 -1.017 1.201 RESID 34 (E): -1.507 -0.288 -3.236 3.467 -0.727 1.591 RESID 35 (D): -8.380 0.637 -2.733 -1.086 0.496 -0.927 RESID 36 (L): -2.892 -0.057 -3.378 -0.385 -1.802 -0.048 RESID 37 (K): -2.327 0.127 -0.744 -0.889 -0.726 -0.213 RESID 38 (A): -1.426 0.217 -1.577 -0.371 1.126 0.611 RESID 39 (D): -1.861 0.324 -1.454 -1.577 1.054 0.799 RESID 40 (S): 2.466 -0.001 -1.639 -0.478 2.143 0.447 RESID 41 (L): 6.606 -0.353 -1.992 1.365 0.324 0.418 RESID 42 (D): -0.247 -0.044 -1.157 -0.092 0.150 -0.147 RESID 43 (T): -2.290 -0.395 ----- 0.743 -0.111 0.401 RESID 44 (V): ----- 0.043 -1.443 0.266 0.551 ----- RESID 45 (E): -0.274 -0.117 -0.756 0.837 -0.460 0.232 RESID 46 (L): 1.564 0.069 -4.362 0.325 -0.637 -0.294 RESID 47 (M): 1.729 0.080 -1.311 -0.447 -0.659 0.112 RESID 48 (M): -3.696 -0.117 -0.895 1.312 0.984 0.522 RESID 49 (A): 0.070 0.127 -0.638 0.167 0.045 0.091 RESID 50 (I): 5.868 -0.311 -2.494 2.850 -0.128 0.219 RESID 51 (E): -0.615 -0.290 -0.870 1.165 0.195 0.207 RESID 52 (V): -0.117 -0.205 -0.486 0.390 1.071 0.078 RESID 53 (E): 0.191 -0.267 -2.599 0.839 0.180 0.313 RESID 54 (Y): -6.693 0.086 -2.879 0.387 0.021 0.465 RESID 55 (G): 4.333 ----- -0.960 2.048 ----- 0.013 RESID 56 (I): -2.028 0.099 -3.032 0.449 0.980 0.145 RESID 57 (D): -3.449 0.156 -0.977 -2.099 1.701 -0.254 RESID 58 (I): 1.631 -0.132 -3.154 0.721 -1.982 1.655 RESID 59 (P): ----- -0.148 -1.589 0.592 0.105 ----- RESID 60 (D): 2.730 -0.018 -2.499 0.384 0.093 0.212 RESID 61 (D): -3.656 -0.073 -1.455 -0.464 -0.405 -0.002 RESID 62 (E): 1.913 -0.228 0.503 2.224 0.047 -0.528 RESID 63 (A): 0.507 -0.418 0.700 1.099 -0.458 0.809 RESID 64 (T): 2.093 -0.233 -2.655 1.666 -0.582 -0.114 RESID 65 (K): -2.313 -0.026 -0.686 -0.909 0.305 -0.325 RESID 66 (I): 11.599 -0.651 -2.347 3.336 -0.117 -0.031 RESID 67 (K): 5.261 0.547 -1.085 -2.812 2.157 2.073 RESID 68 (T): 0.163 0.579 -1.702 -2.583 3.011 0.532 RESID 69 (V): -0.017 -0.436 -1.279 2.216 0.440 -0.830 RESID 70 (S): -1.110 -0.180 -1.577 0.074 -0.443 0.476 RESID 71 (D): -2.684 -0.201 -0.692 0.475 1.430 0.286 RESID 72 (V): -0.242 -0.083 -2.552 0.212 -0.434 -0.633 RESID 73 (I): 2.216 -0.590 -2.512 3.596 1.589 0.179 RESID 74 (K): -2.425 -0.274 -2.887 1.142 -0.212 0.862 RESID 75 (Y): -1.058 -0.401 -1.448 0.561 -0.458 -0.580 RESID 76 (I): -1.098 -0.189 -1.085 0.274 1.473 0.081 RESID 77 (K): -1.780 -0.092 0.017 0.918 0.534 0.551 RESID 78 (E): 0.866 -0.056 -2.203 0.458 -0.117 0.437 RESID 79 (R): -1.700 0.212 -2.829 -1.196 -0.365 -0.217 RESID 80 (Q): 0.417 0.233 -1.392 -0.959 0.199 -0.321 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 74 Average Difference: 0.373 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 78 Average Difference: 0.060 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 2.018 ppm Count: 76 Average Difference: 1.701 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.465 ppm Count: 77 Average Difference: -0.446 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 76 Average Difference: -0.148 +/- 0.921 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 74 Average Difference: -0.255 +/- 0.608 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.543 -0.344 RESID 4 (T): C 172.396 172.396 175.309 -2.913 RESID 4 (T): CA 62.877 62.877 63.552 -0.675 RESID 4 (T): CB 69.501 69.501 69.638 -0.137 RESID 5 (D): N 123.982 123.982 122.752 1.230 RESID 5 (D): HA 4.560 4.560 4.363 0.197 RESID 5 (D): C 174.716 174.716 177.917 -3.201 RESID 5 (D): CA 54.733 54.733 57.544 -2.811 RESID 5 (D): CB 41.451 41.451 40.950 0.500 RESID 5 (D): H 8.457 8.457 7.878 0.579 RESID 6 (K): N 122.949 122.949 118.577 4.372 RESID 6 (K): HA 4.141 4.141 4.121 0.020 RESID 6 (K): C 177.076 177.076 178.567 -1.491 RESID 6 (K): CA 58.725 58.725 58.597 0.128 RESID 6 (K): CB 32.481 32.481 32.061 0.420 RESID 6 (K): H 8.421 8.421 8.333 0.088 RESID 7 (I): N 121.024 121.024 118.357 2.667 RESID 7 (I): HA 4.036 4.036 3.798 0.238 RESID 7 (I): C 174.780 174.780 177.766 -2.986 RESID 7 (I): CA 64.418 64.418 64.652 -0.234 RESID 7 (I): CB 37.541 37.541 37.705 -0.164 RESID 7 (I): H 8.055 8.055 7.813 0.242 RESID 8 (E): N 119.901 119.901 119.172 0.729 RESID 8 (E): HA 3.620 3.620 3.901 -0.281 RESID 8 (E): C 175.403 175.403 179.425 -4.022 RESID 8 (E): CA 60.226 60.226 59.688 0.538 RESID 8 (E): CB 29.793 29.793 29.253 0.540 RESID 8 (E): H 8.178 8.178 7.798 0.381 RESID 9 (Q): N 114.019 114.019 117.467 -3.448 RESID 9 (Q): HA 3.887 3.887 4.258 -0.371 RESID 9 (Q): C 176.383 176.383 178.175 -1.792 RESID 9 (Q): CA 59.031 59.031 57.443 1.589 RESID 9 (Q): CB 28.829 28.829 28.345 0.484 RESID 9 (Q): H 7.923 7.923 8.025 -0.102 RESID 10 (K): N 119.999 119.999 121.571 -1.572 RESID 10 (K): HA 4.182 4.182 4.173 0.009 RESID 10 (K): C 176.671 176.671 178.262 -1.591 RESID 10 (K): CA 58.067 58.067 58.156 -0.089 RESID 10 (K): CB 31.522 31.522 31.994 -0.472 RESID 10 (K): H 7.783 7.783 8.074 -0.291 RESID 11 (V): N 119.291 119.291 121.240 -1.949 RESID 11 (V): HA 3.602 3.602 3.829 -0.227 RESID 11 (V): C 176.092 176.092 176.800 -0.708 RESID 11 (V): CA 67.715 67.715 65.574 2.141 RESID 11 (V): CB 30.791 30.791 31.939 -1.148 RESID 11 (V): H 8.928 8.928 7.643 1.285 RESID 12 (I): N 119.163 119.163 119.545 -0.382 RESID 12 (I): HA 3.413 3.413 3.741 -0.328 RESID 12 (I): C 175.417 175.417 177.250 -1.833 RESID 12 (I): CA 68.032 68.032 64.759 3.273 RESID 12 (I): CB 37.135 37.135 37.768 -0.633 RESID 12 (I): H 8.255 8.255 7.323 0.932 RESID 13 (E): N 118.515 118.515 118.589 -0.074 RESID 13 (E): HA 3.868 3.868 4.040 -0.172 RESID 13 (E): C 177.514 177.514 178.278 -0.764 RESID 13 (E): CA 60.145 60.145 58.636 1.509 RESID 13 (E): CB 29.487 29.487 29.642 -0.155 RESID 13 (E): H 7.821 7.821 7.735 0.086 RESID 14 (M): N 120.174 120.174 120.197 -0.023 RESID 14 (M): HA 4.168 4.168 4.118 0.050 RESID 14 (M): C 176.631 176.631 177.803 -1.172 RESID 14 (M): CA 59.409 59.409 58.466 0.943 RESID 14 (M): CB 33.931 33.931 32.680 1.251 RESID 14 (M): H 8.610 8.610 7.584 1.026 RESID 15 (V): N 120.579 120.579 118.404 2.175 RESID 15 (V): HA 3.441 3.441 3.636 -0.195 RESID 15 (V): C 175.086 175.086 177.829 -2.743 RESID 15 (V): CA 67.096 67.096 65.714 1.382 RESID 15 (V): CB 31.481 31.481 30.508 0.973 RESID 15 (V): H 8.975 8.975 8.120 0.855 RESID 16 (A): N 121.102 121.102 120.958 0.144 RESID 16 (A): HA 3.778 3.778 4.366 -0.588 RESID 16 (A): C 178.027 178.027 178.660 -0.633 RESID 16 (A): CA 55.944 55.944 54.407 1.537 RESID 16 (A): CB 18.234 18.234 18.586 -0.352 RESID 16 (A): H 8.387 8.387 7.562 0.825 RESID 17 (E): N 115.683 115.683 116.938 -1.255 RESID 17 (E): HA 4.102 4.102 4.234 -0.132 RESID 17 (E): C 177.810 177.810 177.969 -0.159 RESID 17 (E): CA 59.241 59.241 57.180 2.061 RESID 17 (E): CB 30.175 30.175 30.312 -0.137 RESID 17 (E): H 8.043 8.043 8.004 0.039 RESID 18 (K): N 116.582 116.582 118.644 -2.062 RESID 18 (K): HA 4.186 4.186 3.978 0.208 RESID 18 (K): C 175.949 175.949 176.753 -0.804 RESID 18 (K): CA 57.029 57.029 58.970 -1.941 RESID 18 (K): CB 31.479 31.479 32.869 -1.390 RESID 18 (K): H 8.669 8.669 7.996 0.673 RESID 19 (L): N 113.633 113.633 115.753 -2.120 RESID 19 (L): HA 4.491 4.491 4.327 0.164 RESID 19 (L): C 174.261 174.261 175.291 -1.030 RESID 19 (L): CA 54.230 54.230 52.700 1.530 RESID 19 (L): CB 40.477 40.477 40.569 -0.092 RESID 19 (L): H 8.226 8.226 7.291 0.935 RESID 20 (N): N 117.866 117.866 117.510 0.356 RESID 20 (N): HA 4.416 4.416 4.415 0.001 RESID 20 (N): C 172.278 172.278 174.371 -2.093 RESID 20 (N): CA 54.058 54.058 54.066 -0.008 RESID 20 (N): CB 36.788 36.788 37.537 -0.749 RESID 20 (N): H 7.616 7.616 7.242 0.374 RESID 21 (K): N 117.035 117.035 119.232 -2.197 RESID 21 (K): HA 4.717 4.717 4.310 0.407 RESID 21 (K): C 173.009 173.009 176.111 -3.102 RESID 21 (K): CA 52.589 52.589 55.916 -3.327 RESID 21 (K): CB 36.114 36.114 33.429 2.685 RESID 21 (K): H 8.473 8.473 7.226 1.247 RESID 22 (D): N 120.954 120.954 125.765 -4.811 RESID 22 (D): HA 4.422 4.422 4.438 -0.016 RESID 22 (D): C 175.257 175.257 177.771 -2.514 RESID 22 (D): CA 54.220 54.220 54.641 -0.421 RESID 22 (D): CB 41.895 41.895 42.493 -0.598 RESID 22 (D): H 8.261 8.261 8.759 -0.498 RESID 23 (K): N 125.865 125.865 124.403 1.462 RESID 23 (K): HA 3.742 3.742 4.055 -0.313 RESID 23 (K): C 175.599 175.599 176.940 -1.341 RESID 23 (K): CA 59.607 59.607 58.663 0.943 RESID 23 (K): CB 32.184 32.184 32.098 0.086 RESID 23 (K): H 8.697 8.697 8.657 0.040 RESID 24 (A): N 118.731 118.731 120.408 -1.677 RESID 24 (A): HA 4.110 4.110 4.286 -0.176 RESID 24 (A): C 177.449 177.449 178.013 -0.564 RESID 24 (A): CA 54.192 54.192 53.042 1.150 RESID 24 (A): CB 19.018 19.018 19.146 -0.129 RESID 24 (A): H 8.509 8.509 8.023 0.486 RESID 25 (I): N 110.020 110.020 116.383 -6.363 RESID 25 (I): HA 4.406 4.406 4.236 0.170 RESID 25 (I): C 173.524 173.524 175.758 -2.234 RESID 25 (I): CA 60.373 60.373 61.434 -1.061 RESID 25 (I): CB 38.423 38.423 39.885 -1.462 RESID 25 (I): H 7.562 7.562 7.647 -0.085 RESID 26 (I): N 122.932 122.932 122.693 0.239 RESID 26 (I): HA 3.961 3.961 3.998 -0.037 RESID 26 (I): C 172.610 172.610 175.470 -2.860 RESID 26 (I): CA 61.520 61.520 62.115 -0.595 RESID 26 (I): CB 37.367 37.367 36.857 0.510 RESID 26 (I): H 7.377 7.377 7.569 -0.192 RESID 27 (T): N 116.747 116.747 117.802 -1.055 RESID 27 (T): HA 4.857 4.857 4.651 0.206 RESID 27 (T): C 174.186 174.186 175.334 -1.148 RESID 27 (T): CA 58.917 58.917 60.599 -1.682 RESID 27 (T): CB 72.257 72.257 71.093 1.164 RESID 27 (T): H 8.549 8.549 7.999 0.550 RESID 28 (T): N 110.578 110.578 110.947 -0.369 RESID 28 (T): HA 3.743 3.743 4.040 -0.297 RESID 28 (T): C 172.642 172.642 174.849 -2.207 RESID 28 (T): CA 65.306 65.306 65.124 0.182 RESID 28 (T): CB 67.621 67.621 68.791 -1.170 RESID 28 (T): H 8.817 8.817 8.599 0.218 RESID 29 (D): N 117.036 117.036 119.872 -2.836 RESID 29 (D): HA 4.719 4.719 4.798 -0.079 RESID 29 (D): C 174.246 174.246 175.278 -1.032 RESID 29 (D): CA 54.208 54.208 52.151 2.057 RESID 29 (D): CB 41.567 41.567 40.106 1.461 RESID 29 (D): H 7.777 7.777 8.273 -0.496 RESID 30 (S): N 117.171 117.171 115.496 1.675 RESID 30 (S): HA 4.063 4.063 4.175 -0.112 RESID 30 (S): C 171.138 171.138 174.808 -3.670 RESID 30 (S): CA 61.581 61.581 59.505 2.075 RESID 30 (S): CB 63.349 63.349 63.244 0.105 RESID 30 (S): H 7.619 7.619 7.449 0.170 RESID 31 (R): N 124.648 124.648 126.051 -1.403 RESID 31 (R): HA 4.644 4.644 4.183 0.461 RESID 31 (R): C 176.660 176.660 176.678 -0.018 RESID 31 (R): CA 54.323 54.323 54.307 0.016 RESID 31 (R): CB 30.539 30.539 29.679 0.860 RESID 31 (R): H 10.379 10.379 8.527 1.852 RESID 32 (F): N 124.068 124.068 118.259 5.809 RESID 32 (F): HA 3.964 3.964 4.184 -0.220 RESID 32 (F): C 173.376 173.376 177.434 -4.058 RESID 32 (F): CA 62.578 62.578 60.187 2.391 RESID 32 (F): CB 38.147 38.147 37.879 0.268 RESID 32 (F): H 7.833 7.833 7.202 0.631 RESID 33 (I): N 116.395 116.395 119.722 -3.327 RESID 33 (I): HA 4.044 4.044 3.781 0.263 RESID 33 (I): C 178.005 178.005 176.944 1.061 RESID 33 (I): CA 64.293 64.293 63.964 0.329 RESID 33 (I): CB 36.905 36.905 37.826 -0.921 RESID 33 (I): H 8.696 8.696 7.574 1.122 RESID 34 (E): N 117.346 117.346 118.355 -1.009 RESID 34 (E): HA 3.859 3.859 4.169 -0.310 RESID 34 (E): C 175.723 175.723 178.072 -2.349 RESID 34 (E): CA 62.485 62.485 58.461 4.024 RESID 34 (E): CB 29.032 29.032 29.599 -0.567 RESID 34 (E): H 9.408 9.408 7.674 1.734 RESID 35 (D): N 112.053 112.053 118.824 -6.771 RESID 35 (D): HA 5.026 5.026 4.444 0.582 RESID 35 (D): C 175.237 175.237 178.156 -2.919 RESID 35 (D): CA 55.996 55.996 56.579 -0.583 RESID 35 (D): CB 41.508 41.508 41.153 0.355 RESID 35 (D): H 7.527 7.527 8.162 -0.635 RESID 36 (L): N 115.898 115.898 118.432 -2.534 RESID 36 (L): HA 4.274 4.274 4.355 -0.081 RESID 36 (L): C 172.955 172.955 175.956 -3.001 RESID 36 (L): CA 54.739 54.739 54.908 -0.169 RESID 36 (L): CB 40.891 40.891 42.981 -2.090 RESID 36 (L): H 7.648 7.648 7.603 0.045 RESID 37 (K): N 114.307 114.307 118.139 -3.832 RESID 37 (K): HA 4.207 4.207 4.056 0.151 RESID 37 (K): C 174.539 174.539 175.231 -0.692 RESID 37 (K): CA 55.942 55.942 56.616 -0.674 RESID 37 (K): CB 28.513 28.513 29.796 -1.283 RESID 37 (K): H 7.247 7.247 7.395 -0.148 RESID 38 (A): N 121.453 121.453 122.320 -0.867 RESID 38 (A): HA 4.392 4.392 4.171 0.221 RESID 38 (A): C 175.605 175.605 177.630 -2.025 RESID 38 (A): CA 52.008 52.008 52.609 -0.601 RESID 38 (A): CB 20.568 20.568 19.866 0.702 RESID 38 (A): H 8.442 8.442 7.518 0.924 RESID 39 (D): N 123.391 123.391 124.026 -0.635 RESID 39 (D): HA 4.782 4.782 4.519 0.263 RESID 39 (D): C 175.798 175.798 177.428 -1.630 RESID 39 (D): CA 52.823 52.823 54.575 -1.752 RESID 39 (D): CB 42.613 42.613 41.566 1.047 RESID 39 (D): H 9.038 9.038 8.622 0.416 RESID 40 (S): N 116.961 116.961 114.136 2.825 RESID 40 (S): HA 4.226 4.226 4.275 -0.049 RESID 40 (S): C 174.197 174.197 175.962 -1.765 RESID 40 (S): CA 60.234 60.234 60.608 -0.374 RESID 40 (S): CB 65.619 65.619 63.332 2.287 RESID 40 (S): H 8.936 8.936 8.457 0.479 RESID 41 (L): N 124.152 124.152 116.835 7.317 RESID 41 (L): HA 4.187 4.187 4.377 -0.190 RESID 41 (L): C 175.316 175.316 177.058 -1.742 RESID 41 (L): CA 57.873 57.873 56.313 1.560 RESID 41 (L): CB 41.085 41.085 40.896 0.189 RESID 41 (L): H 8.279 8.279 7.961 0.318 RESID 42 (D): N 120.193 120.193 118.913 1.280 RESID 42 (D): HA 4.415 4.415 4.549 -0.134 RESID 42 (D): C 176.858 176.858 177.878 -1.020 RESID 42 (D): CA 57.144 57.144 56.908 0.236 RESID 42 (D): CB 40.895 40.895 40.676 0.219 RESID 42 (D): H 8.002 8.002 8.349 -0.347 RESID 43 (T): N 112.919 112.919 114.965 -2.046 RESID 43 (T): HA 3.554 3.554 3.969 -0.415 RESID 43 (T): CA 66.658 66.658 65.833 0.825 RESID 43 (T): CB 68.423 68.423 68.141 0.282 RESID 43 (T): H 7.939 7.939 7.632 0.307 RESID 44 (V): HA 3.645 3.645 3.707 -0.062 RESID 44 (V): C 176.576 176.576 177.688 -1.112 RESID 44 (V): CA 66.873 66.873 66.054 0.819 RESID 44 (V): CB 31.658 31.658 31.023 0.635 RESID 45 (E): N 119.120 119.120 119.676 -0.556 RESID 45 (E): HA 4.060 4.060 4.193 -0.133 RESID 45 (E): C 178.332 178.332 178.648 -0.316 RESID 45 (E): CA 59.618 59.618 58.542 1.076 RESID 45 (E): CB 29.229 29.229 29.987 -0.758 RESID 45 (E): H 7.867 7.867 7.636 0.231 RESID 46 (L): N 121.527 121.527 120.556 0.971 RESID 46 (L): HA 3.997 3.997 3.986 0.011 RESID 46 (L): C 175.472 175.472 179.728 -4.256 RESID 46 (L): CA 58.391 58.391 58.122 0.269 RESID 46 (L): CB 41.312 41.312 42.105 -0.793 RESID 46 (L): H 8.200 8.200 8.291 -0.091 RESID 47 (M): N 117.675 117.675 116.322 1.353 RESID 47 (M): HA 4.141 4.141 3.965 0.176 RESID 47 (M): C 177.030 177.030 178.392 -1.362 RESID 47 (M): CA 57.924 57.924 58.615 -0.691 RESID 47 (M): CB 31.672 31.672 32.145 -0.473 RESID 47 (M): H 8.330 8.330 8.711 -0.381 RESID 48 (M): N 117.614 117.614 120.638 -3.024 RESID 48 (M): HA 4.343 4.343 4.463 -0.120 RESID 48 (M): C 176.562 176.562 177.843 -1.281 RESID 48 (M): CA 58.942 58.942 57.388 1.554 RESID 48 (M): CB 32.951 32.951 31.650 1.301 RESID 48 (M): H 8.148 8.148 7.821 0.327 RESID 49 (A): N 121.729 121.729 122.141 -0.412 RESID 49 (A): HA 4.220 4.220 4.066 0.154 RESID 49 (A): C 179.111 179.111 179.471 -0.360 RESID 49 (A): CA 54.902 54.902 54.764 0.138 RESID 49 (A): CB 17.956 17.956 17.870 0.086 RESID 49 (A): H 7.890 7.890 7.770 0.120 RESID 50 (I): N 122.294 122.294 116.597 5.697 RESID 50 (I): HA 3.716 3.716 3.901 -0.185 RESID 50 (I): C 175.507 175.507 178.164 -2.657 RESID 50 (I): CA 64.908 64.908 62.321 2.587 RESID 50 (I): CB 36.664 36.664 36.599 0.065 RESID 50 (I): H 8.428 8.428 8.173 0.255 RESID 51 (E): N 120.060 120.060 120.480 -0.420 RESID 51 (E): HA 4.059 4.059 4.350 -0.291 RESID 51 (E): C 178.398 178.398 179.337 -0.939 RESID 51 (E): CA 60.419 60.419 59.841 0.578 RESID 51 (E): CB 30.212 30.212 29.939 0.273 RESID 51 (E): H 8.281 8.281 8.228 0.053 RESID 52 (V): N 117.342 117.342 115.767 1.575 RESID 52 (V): HA 3.725 3.725 3.840 -0.115 RESID 52 (V): C 176.701 176.701 177.326 -0.625 RESID 52 (V): CA 65.682 65.682 65.386 0.296 RESID 52 (V): CB 32.278 32.278 31.290 0.988 RESID 52 (V): H 7.714 7.714 7.538 0.176 RESID 53 (E): N 120.657 120.657 120.401 0.256 RESID 53 (E): HA 3.876 3.876 4.153 -0.277 RESID 53 (E): C 175.734 175.734 178.097 -2.363 RESID 53 (E): CA 58.823 58.823 58.841 -0.018 RESID 53 (E): CB 29.817 29.817 30.017 -0.201 RESID 53 (E): H 8.191 8.191 7.887 0.304 RESID 54 (Y): N 111.170 111.170 117.230 -6.060 RESID 54 (Y): HA 4.483 4.483 4.408 0.075 RESID 54 (Y): C 174.031 174.031 176.932 -2.901 RESID 54 (Y): CA 59.478 59.478 58.748 0.730 RESID 54 (Y): CB 39.373 39.373 39.434 -0.061 RESID 54 (Y): H 8.106 8.106 7.679 0.427 RESID 55 (G): N 112.483 112.483 107.358 5.125 RESID 55 (G): C 172.863 172.863 173.868 -1.005 RESID 55 (G): CA 47.593 47.593 45.290 2.303 RESID 55 (G): H 8.047 8.047 8.145 -0.098 RESID 56 (I): N 112.002 112.002 114.136 -2.134 RESID 56 (I): HA 4.692 4.692 4.514 0.178 RESID 56 (I): C 171.179 171.179 173.460 -2.281 RESID 56 (I): CA 58.776 58.776 58.298 0.478 RESID 56 (I): CB 42.063 42.063 40.575 1.488 RESID 56 (I): H 7.491 7.491 7.458 0.033 RESID 57 (D): N 119.662 119.662 119.973 -0.311 RESID 57 (D): HA 4.940 4.940 4.944 -0.004 RESID 57 (D): C 174.016 174.016 174.600 -0.584 RESID 57 (D): CA 52.946 52.946 54.071 -1.125 RESID 57 (D): CB 43.115 43.115 43.134 -0.019 RESID 57 (D): H 8.314 8.314 8.243 0.071 RESID 58 (I): N 125.903 125.903 121.326 4.577 RESID 58 (I): HA 4.360 4.360 4.524 -0.164 RESID 58 (I): C 170.591 170.591 173.739 -3.148 RESID 58 (I): CA 59.354 59.354 58.406 0.948 RESID 58 (I): CB 37.984 37.984 40.095 -2.111 RESID 58 (I): H 9.901 9.901 8.344 1.557 RESID 59 (P): HA 4.536 4.536 4.690 -0.154 RESID 59 (P): C 175.502 175.502 177.214 -1.712 RESID 59 (P): CA 62.523 62.523 62.112 0.411 RESID 59 (P): CB 32.790 32.790 32.776 0.014 RESID 60 (D): N 122.930 122.930 120.174 2.756 RESID 60 (D): HA 4.233 4.233 4.256 -0.023 RESID 60 (D): C 175.742 175.742 177.984 -2.242 RESID 60 (D): CA 57.966 57.966 57.893 0.073 RESID 60 (D): CB 40.410 40.410 40.471 -0.061 RESID 60 (D): H 8.880 8.880 8.703 0.177 RESID 61 (D): N 115.336 115.336 119.224 -3.888 RESID 61 (D): HA 4.342 4.342 4.425 -0.083 RESID 61 (D): C 176.158 176.158 177.821 -1.663 RESID 61 (D): CA 56.199 56.199 56.676 -0.477 RESID 61 (D): CB 39.990 39.990 40.115 -0.125 RESID 61 (D): H 8.736 8.736 8.735 0.001 RESID 62 (E): N 118.044 118.044 116.539 1.505 RESID 62 (E): HA 4.237 4.237 4.405 -0.168 RESID 62 (E): C 177.114 177.114 176.775 0.339 RESID 62 (E): CA 57.354 57.354 55.124 2.230 RESID 62 (E): CB 29.151 29.151 28.876 0.275 RESID 62 (E): H 7.419 7.419 8.047 -0.628 RESID 63 (A): N 123.014 123.014 122.459 0.555 RESID 63 (A): HA 3.708 3.708 4.192 -0.484 RESID 63 (A): C 177.936 177.936 177.779 0.157 RESID 63 (A): CA 55.400 55.400 54.568 0.832 RESID 63 (A): CB 18.245 18.245 18.708 -0.463 RESID 63 (A): H 8.338 8.338 7.472 0.866 RESID 64 (T): N 107.396 107.396 106.582 0.814 RESID 64 (T): HA 4.038 4.038 4.340 -0.302 RESID 64 (T): C 173.058 173.058 175.255 -2.197 RESID 64 (T): CA 64.120 64.120 61.892 2.228 RESID 64 (T): CB 69.241 69.241 69.367 -0.126 RESID 64 (T): H 7.534 7.534 7.715 -0.181 RESID 65 (K): N 118.248 118.248 120.679 -2.431 RESID 65 (K): HA 4.233 4.233 4.854 -0.621 RESID 65 (K): C 174.655 174.655 174.699 -0.044 RESID 65 (K): CA 56.591 56.591 55.428 1.163 RESID 65 (K): CB 33.090 33.090 33.974 -0.884 RESID 65 (K): H 7.201 7.201 7.593 -0.392 RESID 66 (I): N 121.918 121.918 112.665 9.253 RESID 66 (I): HA 3.872 3.872 4.558 -0.686 RESID 66 (I): C 172.490 172.490 175.067 -2.577 RESID 66 (I): CA 62.250 62.250 59.422 2.828 RESID 66 (I): CB 37.132 37.132 37.745 -0.613 RESID 66 (I): H 7.323 7.323 7.189 0.134 RESID 67 (K): N 126.438 126.438 121.642 4.796 RESID 67 (K): HA 4.787 4.787 4.208 0.579 RESID 67 (K): C 176.156 176.156 176.452 -0.296 RESID 67 (K): CA 56.078 56.078 58.561 -2.483 RESID 67 (K): CB 35.435 35.435 32.647 2.788 RESID 67 (K): H 9.625 9.625 8.432 1.193 RESID 68 (T): N 111.201 111.201 110.915 0.286 RESID 68 (T): HA 5.041 5.041 4.359 0.682 RESID 68 (T): C 173.425 173.425 175.823 -2.398 RESID 68 (T): CA 58.436 58.436 60.996 -2.560 RESID 68 (T): CB 73.683 73.683 69.852 3.831 RESID 68 (T): H 8.308 8.308 7.373 0.935 RESID 69 (V): N 120.740 120.740 122.854 -2.114 RESID 69 (V): HA 3.456 3.456 3.738 -0.282 RESID 69 (V): C 176.481 176.481 177.408 -0.927 RESID 69 (V): CA 67.506 67.506 66.463 1.043 RESID 69 (V): CB 31.255 31.255 30.544 0.711 RESID 69 (V): H 7.685 7.685 8.245 -0.560 RESID 70 (S): N 114.441 114.441 113.890 0.551 RESID 70 (S): HA 4.094 4.094 4.270 -0.176 RESID 70 (S): C 174.461 174.461 176.329 -1.868 RESID 70 (S): CA 61.222 61.222 60.905 0.317 RESID 70 (S): CB 62.761 62.761 63.283 -0.522 RESID 70 (S): H 8.866 8.866 8.505 0.361 RESID 71 (D): N 121.065 121.065 123.262 -2.197 RESID 71 (D): HA 4.434 4.434 4.724 -0.290 RESID 71 (D): C 177.272 177.272 178.187 -0.915 RESID 71 (D): CA 57.801 57.801 56.731 1.070 RESID 71 (D): CB 41.976 41.976 40.909 1.067 RESID 71 (D): H 8.094 8.094 7.744 0.350 RESID 72 (V): N 120.351 120.351 121.267 -0.916 RESID 72 (V): HA 3.706 3.706 3.630 0.076 RESID 72 (V): C 174.409 174.409 177.253 -2.844 RESID 72 (V): CA 66.232 66.232 67.232 -1.000 RESID 72 (V): CB 31.733 31.733 31.823 -0.090 RESID 72 (V): H 7.714 7.714 8.433 -0.719 RESID 73 (I): N 120.114 120.114 117.088 3.026 RESID 73 (I): HA 3.365 3.365 3.783 -0.418 RESID 73 (I): C 175.111 175.111 178.377 -3.266 RESID 73 (I): CA 66.114 66.114 63.185 2.929 RESID 73 (I): CB 38.264 38.264 36.324 1.940 RESID 73 (I): H 7.710 7.710 7.499 0.211 RESID 74 (K): N 118.158 118.158 121.385 -3.227 RESID 74 (K): HA 3.863 3.863 3.990 -0.127 RESID 74 (K): C 175.814 175.814 178.208 -2.394 RESID 74 (K): CA 59.868 59.868 59.354 0.514 RESID 74 (K): CB 32.727 32.727 32.499 0.228 RESID 74 (K): H 8.422 8.422 7.566 0.856 RESID 75 (Y): N 119.834 119.834 120.554 -0.720 RESID 75 (Y): HA 3.959 3.959 4.274 -0.315 RESID 75 (Y): C 176.122 176.122 178.024 -1.902 RESID 75 (Y): CA 62.025 62.025 61.523 0.502 RESID 75 (Y): CB 38.891 38.891 39.217 -0.326 RESID 75 (Y): H 7.701 7.701 8.137 -0.436 RESID 76 (I): N 117.609 117.609 118.447 -0.838 RESID 76 (I): HA 3.255 3.255 3.463 -0.208 RESID 76 (I): C 176.730 176.730 177.511 -0.781 RESID 76 (I): CA 65.383 65.383 65.294 0.089 RESID 76 (I): CB 38.797 38.797 37.267 1.530 RESID 76 (I): H 8.032 8.032 8.671 -0.639 RESID 77 (K): N 117.750 117.750 121.040 -3.290 RESID 77 (K): HA 3.804 3.804 3.870 -0.066 RESID 77 (K): C 177.793 177.793 178.199 -0.406 RESID 77 (K): CA 60.288 60.288 59.771 0.517 RESID 77 (K): CB 32.504 32.504 31.877 0.627 RESID 77 (K): H 8.353 8.353 7.480 0.873 RESID 78 (E): N 117.517 117.517 117.069 0.448 RESID 78 (E): HA 4.048 4.048 4.042 0.006 RESID 78 (E): C 175.974 175.974 178.016 -2.042 RESID 78 (E): CA 58.352 58.352 58.360 -0.008 RESID 78 (E): CB 29.598 29.598 28.878 0.720 RESID 78 (E): H 8.057 8.057 8.126 -0.069 RESID 79 (R): N 117.613 117.613 117.571 0.042 RESID 79 (R): HA 4.271 4.271 4.020 0.251 RESID 79 (R): C 174.583 174.583 177.154 -2.571 RESID 79 (R): CA 55.965 55.965 56.980 -1.015 RESID 79 (R): CB 30.171 30.171 30.584 -0.413 RESID 79 (R): H 7.544 7.544 7.458 0.086 RESID 80 (Q): N 119.495 119.495 119.382 0.113 RESID 80 (Q): HA 4.400 4.400 4.209 0.191 RESID 80 (Q): C 173.178 173.178 175.109 -1.931 RESID 80 (Q): CA 56.114 56.114 56.470 -0.356 RESID 80 (Q): CB 29.391 29.391 29.062 0.329 RESID 80 (Q): H 7.675 7.675 8.016 -0.341 N HA C CA CB H RESID 5 (D): 1.230 0.197 -3.201 -2.811 0.500 0.579 RESID 6 (K): 4.372 0.020 -1.491 0.128 0.420 0.088 RESID 7 (I): 2.667 0.238 -2.986 -0.234 -0.164 0.242 RESID 8 (E): 0.729 -0.281 -4.022 0.538 0.540 0.381 RESID 9 (Q): -3.448 -0.371 -1.792 1.589 0.484 -0.102 RESID 10 (K): -1.572 0.009 -1.591 -0.089 -0.472 -0.291 RESID 11 (V): -1.949 -0.227 -0.708 2.141 -1.148 1.285 RESID 12 (I): -0.382 -0.328 -1.833 3.273 -0.633 0.932 RESID 13 (E): -0.074 -0.172 -0.764 1.509 -0.155 0.086 RESID 14 (M): -0.023 0.050 -1.172 0.943 1.251 1.026 RESID 15 (V): 2.175 -0.195 -2.743 1.382 0.973 0.855 RESID 16 (A): 0.144 -0.588 -0.633 1.537 -0.352 0.825 RESID 17 (E): -1.255 -0.132 -0.159 2.061 -0.137 0.039 RESID 18 (K): -2.062 0.208 -0.804 -1.941 -1.390 0.673 RESID 19 (L): -2.120 0.164 -1.030 1.530 -0.092 0.935 RESID 20 (N): 0.356 0.001 -2.093 -0.008 -0.749 0.374 RESID 21 (K): -2.197 0.407 -3.102 -3.327 2.685 1.247 RESID 22 (D): -4.811 -0.016 -2.514 -0.421 -0.598 -0.498 RESID 23 (K): 1.462 -0.313 -1.341 0.943 0.086 0.040 RESID 24 (A): -1.677 -0.176 -0.564 1.150 -0.129 0.486 RESID 25 (I): -6.363 0.170 -2.234 -1.061 -1.462 -0.085 RESID 26 (I): 0.239 -0.037 -2.860 -0.595 0.510 -0.192 RESID 27 (T): -1.055 0.206 -1.148 -1.682 1.164 0.550 RESID 28 (T): -0.369 -0.297 -2.207 0.182 -1.170 0.218 RESID 29 (D): -2.836 -0.079 -1.032 2.057 1.461 -0.496 RESID 30 (S): 1.675 -0.112 -3.670 2.075 0.105 0.170 RESID 31 (R): -1.403 0.461 -0.018 0.016 0.860 1.852 RESID 32 (F): 5.809 -0.220 -4.058 2.391 0.268 0.631 RESID 33 (I): -3.327 0.263 1.061 0.329 -0.921 1.122 RESID 34 (E): -1.009 -0.310 -2.349 4.024 -0.567 1.734 RESID 35 (D): -6.771 0.582 -2.919 -0.583 0.355 -0.635 RESID 36 (L): -2.534 -0.081 -3.001 -0.169 -2.090 0.045 RESID 37 (K): -3.832 0.151 -0.692 -0.674 -1.283 -0.148 RESID 38 (A): -0.867 0.221 -2.025 -0.601 0.702 0.924 RESID 39 (D): -0.635 0.263 -1.630 -1.752 1.047 0.416 RESID 40 (S): 2.825 -0.049 -1.765 -0.374 2.287 0.479 RESID 41 (L): 7.317 -0.190 -1.742 1.560 0.189 0.318 RESID 42 (D): 1.280 -0.134 -1.020 0.236 0.219 -0.347 RESID 43 (T): -2.046 -0.415 ----- 0.825 0.282 0.307 RESID 44 (V): ----- -0.062 -1.112 0.819 0.635 ----- RESID 45 (E): -0.556 -0.133 -0.316 1.076 -0.758 0.231 RESID 46 (L): 0.971 0.011 -4.256 0.269 -0.793 -0.091 RESID 47 (M): 1.353 0.176 -1.362 -0.691 -0.473 -0.381 RESID 48 (M): -3.024 -0.120 -1.281 1.554 1.301 0.327 RESID 49 (A): -0.412 0.154 -0.360 0.138 0.086 0.120 RESID 50 (I): 5.697 -0.185 -2.657 2.587 0.065 0.255 RESID 51 (E): -0.420 -0.291 -0.939 0.578 0.273 0.053 RESID 52 (V): 1.575 -0.115 -0.625 0.296 0.988 0.176 RESID 53 (E): 0.256 -0.277 -2.363 -0.018 -0.201 0.304 RESID 54 (Y): -6.060 0.075 -2.901 0.730 -0.061 0.427 RESID 55 (G): 5.125 ----- -1.005 2.303 ----- -0.098 RESID 56 (I): -2.134 0.178 -2.281 0.478 1.488 0.033 RESID 57 (D): -0.311 -0.004 -0.584 -1.125 -0.019 0.071 RESID 58 (I): 4.577 -0.164 -3.148 0.948 -2.111 1.557 RESID 59 (P): ----- -0.154 -1.712 0.411 0.014 ----- RESID 60 (D): 2.756 -0.023 -2.242 0.073 -0.061 0.177 RESID 61 (D): -3.888 -0.083 -1.663 -0.477 -0.125 0.001 RESID 62 (E): 1.505 -0.168 0.339 2.230 0.275 -0.628 RESID 63 (A): 0.555 -0.484 0.157 0.832 -0.463 0.866 RESID 64 (T): 0.814 -0.302 -2.197 2.228 -0.126 -0.181 RESID 65 (K): -2.431 -0.621 -0.044 1.163 -0.884 -0.392 RESID 66 (I): 9.253 -0.686 -2.577 2.828 -0.613 0.134 RESID 67 (K): 4.796 0.579 -0.296 -2.483 2.788 1.193 RESID 68 (T): 0.286 0.682 -2.398 -2.560 3.831 0.935 RESID 69 (V): -2.114 -0.282 -0.927 1.043 0.711 -0.560 RESID 70 (S): 0.551 -0.176 -1.868 0.317 -0.522 0.361 RESID 71 (D): -2.197 -0.290 -0.915 1.070 1.067 0.350 RESID 72 (V): -0.916 0.076 -2.844 -1.000 -0.090 -0.719 RESID 73 (I): 3.026 -0.418 -3.266 2.929 1.940 0.211 RESID 74 (K): -3.227 -0.127 -2.394 0.514 0.228 0.856 RESID 75 (Y): -0.720 -0.315 -1.902 0.502 -0.326 -0.436 RESID 76 (I): -0.838 -0.208 -0.781 0.089 1.530 -0.639 RESID 77 (K): -3.290 -0.066 -0.406 0.517 0.627 0.873 RESID 78 (E): 0.448 0.006 -2.042 -0.008 0.720 -0.069 RESID 79 (R): 0.042 0.251 -2.571 -1.015 -0.413 0.086 RESID 80 (Q): 0.113 0.191 -1.931 -0.356 0.329 -0.341 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 74 Average Difference: 0.151 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 78 Average Difference: 0.053 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.043 ppm Count: 76 Average Difference: 1.716 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.474 ppm Count: 77 Average Difference: -0.444 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 76 Average Difference: -0.179 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 74 Average Difference: -0.285 +/- 0.574 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.199 4.199 4.072 0.127 RESID 4 (T): C 172.396 172.396 174.175 -1.779 RESID 4 (T): CA 62.877 62.877 62.987 -0.110 RESID 4 (T): CB 69.501 69.501 68.806 0.695 RESID 5 (D): N 123.982 123.982 119.669 4.313 RESID 5 (D): HA 4.560 4.560 4.644 -0.084 RESID 5 (D): C 174.716 174.716 177.436 -2.720 RESID 5 (D): CA 54.733 54.733 55.417 -0.684 RESID 5 (D): CB 41.451 41.451 41.358 0.093 RESID 5 (D): H 8.457 8.457 8.338 0.119 RESID 6 (K): N 122.949 122.949 120.110 2.839 RESID 6 (K): HA 4.141 4.141 4.335 -0.194 RESID 6 (K): C 177.076 177.076 178.718 -1.642 RESID 6 (K): CA 58.725 58.725 57.865 0.860 RESID 6 (K): CB 32.481 32.481 32.131 0.350 RESID 6 (K): H 8.421 8.421 8.457 -0.036 RESID 7 (I): N 121.024 121.024 118.084 2.940 RESID 7 (I): HA 4.036 4.036 3.868 0.168 RESID 7 (I): C 174.780 174.780 177.754 -2.974 RESID 7 (I): CA 64.418 64.418 64.932 -0.514 RESID 7 (I): CB 37.541 37.541 37.583 -0.042 RESID 7 (I): H 8.055 8.055 8.017 0.038 RESID 8 (E): N 119.901 119.901 119.190 0.711 RESID 8 (E): HA 3.620 3.620 3.987 -0.367 RESID 8 (E): C 175.403 175.403 177.928 -2.525 RESID 8 (E): CA 60.226 60.226 59.387 0.839 RESID 8 (E): CB 29.793 29.793 29.199 0.594 RESID 8 (E): H 8.178 8.178 8.446 -0.268 RESID 9 (Q): N 114.019 114.019 116.654 -2.635 RESID 9 (Q): HA 3.887 3.887 4.311 -0.424 RESID 9 (Q): C 176.383 176.383 178.068 -1.685 RESID 9 (Q): CA 59.031 59.031 57.620 1.411 RESID 9 (Q): CB 28.829 28.829 29.200 -0.371 RESID 9 (Q): H 7.923 7.923 7.840 0.083 RESID 10 (K): N 119.999 119.999 121.037 -1.038 RESID 10 (K): HA 4.182 4.182 4.196 -0.014 RESID 10 (K): C 176.671 176.671 178.106 -1.435 RESID 10 (K): CA 58.067 58.067 58.443 -0.376 RESID 10 (K): CB 31.522 31.522 32.433 -0.911 RESID 10 (K): H 7.783 7.783 7.920 -0.137 RESID 11 (V): N 119.291 119.291 121.257 -1.966 RESID 11 (V): HA 3.602 3.602 3.800 -0.198 RESID 11 (V): C 176.092 176.092 176.825 -0.733 RESID 11 (V): CA 67.715 67.715 66.169 1.546 RESID 11 (V): CB 30.791 30.791 31.939 -1.148 RESID 11 (V): H 8.928 8.928 8.278 0.650 RESID 12 (I): N 119.163 119.163 118.291 0.872 RESID 12 (I): HA 3.413 3.413 3.787 -0.374 RESID 12 (I): C 175.417 175.417 177.071 -1.654 RESID 12 (I): CA 68.032 68.032 64.124 3.908 RESID 12 (I): CB 37.135 37.135 37.824 -0.689 RESID 12 (I): H 8.255 8.255 7.404 0.851 RESID 13 (E): N 118.515 118.515 119.604 -1.089 RESID 13 (E): HA 3.868 3.868 4.014 -0.146 RESID 13 (E): C 177.514 177.514 178.442 -0.928 RESID 13 (E): CA 60.145 60.145 58.904 1.241 RESID 13 (E): CB 29.487 29.487 29.602 -0.115 RESID 13 (E): H 7.821 7.821 7.923 -0.102 RESID 14 (M): N 120.174 120.174 119.981 0.193 RESID 14 (M): HA 4.168 4.168 4.088 0.080 RESID 14 (M): C 176.631 176.631 177.886 -1.255 RESID 14 (M): CA 59.409 59.409 58.540 0.869 RESID 14 (M): CB 33.931 33.931 32.891 1.040 RESID 14 (M): H 8.610 8.610 7.757 0.853 RESID 15 (V): N 120.579 120.579 118.292 2.287 RESID 15 (V): HA 3.441 3.441 3.592 -0.151 RESID 15 (V): C 175.086 175.086 177.916 -2.830 RESID 15 (V): CA 67.096 67.096 66.450 0.646 RESID 15 (V): CB 31.481 31.481 30.649 0.832 RESID 15 (V): H 8.975 8.975 7.792 1.183 RESID 16 (A): N 121.102 121.102 121.185 -0.083 RESID 16 (A): HA 3.778 3.778 4.360 -0.582 RESID 16 (A): C 178.027 178.027 178.655 -0.628 RESID 16 (A): CA 55.944 55.944 54.574 1.370 RESID 16 (A): CB 18.234 18.234 18.668 -0.434 RESID 16 (A): H 8.387 8.387 7.478 0.909 RESID 17 (E): N 115.683 115.683 116.566 -0.883 RESID 17 (E): HA 4.102 4.102 4.279 -0.177 RESID 17 (E): C 177.810 177.810 177.683 0.127 RESID 17 (E): CA 59.241 59.241 56.799 2.442 RESID 17 (E): CB 30.175 30.175 30.691 -0.516 RESID 17 (E): H 8.043 8.043 7.988 0.055 RESID 18 (K): N 116.582 116.582 119.047 -2.465 RESID 18 (K): HA 4.186 4.186 3.982 0.204 RESID 18 (K): C 175.949 175.949 176.959 -1.010 RESID 18 (K): CA 57.029 57.029 59.168 -2.139 RESID 18 (K): CB 31.479 31.479 32.834 -1.355 RESID 18 (K): H 8.669 8.669 7.953 0.716 RESID 19 (L): N 113.633 113.633 117.448 -3.815 RESID 19 (L): HA 4.491 4.491 4.313 0.178 RESID 19 (L): C 174.261 174.261 175.194 -0.933 RESID 19 (L): CA 54.230 54.230 52.836 1.395 RESID 19 (L): CB 40.477 40.477 41.463 -0.986 RESID 19 (L): H 8.226 8.226 7.181 1.045 RESID 20 (N): N 117.866 117.866 115.981 1.885 RESID 20 (N): HA 4.416 4.416 4.463 -0.047 RESID 20 (N): C 172.278 172.278 174.022 -1.744 RESID 20 (N): CA 54.058 54.058 54.265 -0.207 RESID 20 (N): CB 36.788 36.788 36.859 -0.071 RESID 20 (N): H 7.616 7.616 8.071 -0.455 RESID 21 (K): N 117.035 117.035 119.730 -2.695 RESID 21 (K): HA 4.717 4.717 4.407 0.310 RESID 21 (K): C 173.009 173.009 176.097 -3.088 RESID 21 (K): CA 52.589 52.589 55.104 -2.515 RESID 21 (K): CB 36.114 36.114 34.099 2.015 RESID 21 (K): H 8.473 8.473 7.199 1.274 RESID 22 (D): N 120.954 120.954 126.115 -5.161 RESID 22 (D): HA 4.422 4.422 4.423 -0.001 RESID 22 (D): C 175.257 175.257 177.774 -2.517 RESID 22 (D): CA 54.220 54.220 54.839 -0.619 RESID 22 (D): CB 41.895 41.895 42.553 -0.658 RESID 22 (D): H 8.261 8.261 8.839 -0.578 RESID 23 (K): N 125.865 125.865 123.872 1.993 RESID 23 (K): HA 3.742 3.742 4.057 -0.315 RESID 23 (K): C 175.599 175.599 176.996 -1.397 RESID 23 (K): CA 59.607 59.607 58.665 0.942 RESID 23 (K): CB 32.184 32.184 32.086 0.098 RESID 23 (K): H 8.697 8.697 8.685 0.012 RESID 24 (A): N 118.731 118.731 120.230 -1.499 RESID 24 (A): HA 4.110 4.110 4.261 -0.151 RESID 24 (A): C 177.449 177.449 178.300 -0.851 RESID 24 (A): CA 54.192 54.192 53.246 0.946 RESID 24 (A): CB 19.018 19.018 19.244 -0.227 RESID 24 (A): H 8.509 8.509 8.009 0.500 RESID 25 (I): N 110.020 110.020 116.194 -6.174 RESID 25 (I): HA 4.406 4.406 4.318 0.088 RESID 25 (I): C 173.524 173.524 175.974 -2.450 RESID 25 (I): CA 60.373 60.373 60.930 -0.557 RESID 25 (I): CB 38.423 38.423 38.729 -0.306 RESID 25 (I): H 7.562 7.562 7.848 -0.286 RESID 26 (I): N 122.932 122.932 122.050 0.882 RESID 26 (I): HA 3.961 3.961 3.980 -0.019 RESID 26 (I): C 172.610 172.610 175.207 -2.597 RESID 26 (I): CA 61.520 61.520 62.228 -0.709 RESID 26 (I): CB 37.367 37.367 36.320 1.047 RESID 26 (I): H 7.377 7.377 7.590 -0.213 RESID 27 (T): N 116.747 116.747 117.846 -1.099 RESID 27 (T): HA 4.857 4.857 4.618 0.239 RESID 27 (T): C 174.186 174.186 175.607 -1.421 RESID 27 (T): CA 58.917 58.917 60.773 -1.856 RESID 27 (T): CB 72.257 72.257 71.436 0.821 RESID 27 (T): H 8.549 8.549 8.032 0.517 RESID 28 (T): N 110.578 110.578 115.242 -4.664 RESID 28 (T): HA 3.743 3.743 3.998 -0.255 RESID 28 (T): C 172.642 172.642 175.322 -2.680 RESID 28 (T): CA 65.306 65.306 65.486 -0.180 RESID 28 (T): CB 67.621 67.621 68.721 -1.100 RESID 28 (T): H 8.817 8.817 8.712 0.105 RESID 29 (D): N 117.036 117.036 119.629 -2.593 RESID 29 (D): HA 4.719 4.719 4.774 -0.055 RESID 29 (D): C 174.246 174.246 175.419 -1.173 RESID 29 (D): CA 54.208 54.208 52.335 1.873 RESID 29 (D): CB 41.567 41.567 39.870 1.697 RESID 29 (D): H 7.777 7.777 8.216 -0.439 RESID 30 (S): N 117.171 117.171 115.775 1.396 RESID 30 (S): HA 4.063 4.063 4.191 -0.128 RESID 30 (S): C 171.138 171.138 174.364 -3.226 RESID 30 (S): CA 61.581 61.581 59.751 1.830 RESID 30 (S): CB 63.349 63.349 63.724 -0.375 RESID 30 (S): H 7.619 7.619 7.481 0.138 RESID 31 (R): N 124.648 124.648 127.283 -2.635 RESID 31 (R): HA 4.644 4.644 4.250 0.394 RESID 31 (R): C 176.660 176.660 176.487 0.173 RESID 31 (R): CA 54.323 54.323 54.222 0.101 RESID 31 (R): CB 30.539 30.539 29.025 1.514 RESID 31 (R): H 10.379 10.379 8.819 1.560 RESID 32 (F): N 124.068 124.068 118.703 5.365 RESID 32 (F): HA 3.964 3.964 4.141 -0.177 RESID 32 (F): C 173.376 173.376 177.207 -3.831 RESID 32 (F): CA 62.578 62.578 60.507 2.071 RESID 32 (F): CB 38.147 38.147 38.008 0.139 RESID 32 (F): H 7.833 7.833 7.392 0.441 RESID 33 (I): N 116.395 116.395 118.681 -2.286 RESID 33 (I): HA 4.044 4.044 3.858 0.186 RESID 33 (I): C 178.005 178.005 177.402 0.603 RESID 33 (I): CA 64.293 64.293 63.801 0.492 RESID 33 (I): CB 36.905 36.905 38.075 -1.170 RESID 33 (I): H 8.696 8.696 7.367 1.329 RESID 34 (E): N 117.346 117.346 119.354 -2.008 RESID 34 (E): HA 3.859 3.859 4.151 -0.292 RESID 34 (E): C 175.723 175.723 178.247 -2.524 RESID 34 (E): CA 62.485 62.485 58.763 3.722 RESID 34 (E): CB 29.032 29.032 29.594 -0.562 RESID 34 (E): H 9.408 9.408 7.792 1.616 RESID 35 (D): N 112.053 112.053 119.989 -7.936 RESID 35 (D): HA 5.026 5.026 4.410 0.616 RESID 35 (D): C 175.237 175.237 177.813 -2.576 RESID 35 (D): CA 55.996 55.996 56.471 -0.475 RESID 35 (D): CB 41.508 41.508 40.792 0.716 RESID 35 (D): H 7.527 7.527 8.317 -0.790 RESID 36 (L): N 115.898 115.898 118.587 -2.689 RESID 36 (L): HA 4.274 4.274 4.293 -0.019 RESID 36 (L): C 172.955 172.955 176.154 -3.199 RESID 36 (L): CA 54.739 54.739 55.273 -0.534 RESID 36 (L): CB 40.891 40.891 42.854 -1.963 RESID 36 (L): H 7.648 7.648 7.601 0.047 RESID 37 (K): N 114.307 114.307 116.470 -2.163 RESID 37 (K): HA 4.207 4.207 4.098 0.109 RESID 37 (K): C 174.539 174.539 175.265 -0.726 RESID 37 (K): CA 55.942 55.942 56.843 -0.901 RESID 37 (K): CB 28.513 28.513 29.154 -0.641 RESID 37 (K): H 7.247 7.247 7.541 -0.294 RESID 38 (A): N 121.453 121.453 122.109 -0.656 RESID 38 (A): HA 4.392 4.392 4.166 0.226 RESID 38 (A): C 175.605 175.605 177.436 -1.831 RESID 38 (A): CA 52.008 52.008 52.750 -0.742 RESID 38 (A): CB 20.568 20.568 19.671 0.897 RESID 38 (A): H 8.442 8.442 7.649 0.793 RESID 39 (D): N 123.391 123.391 122.101 1.290 RESID 39 (D): HA 4.782 4.782 4.512 0.270 RESID 39 (D): C 175.798 175.798 177.408 -1.610 RESID 39 (D): CA 52.823 52.823 55.332 -2.509 RESID 39 (D): CB 42.613 42.613 42.190 0.423 RESID 39 (D): H 9.038 9.038 8.399 0.639 RESID 40 (S): N 116.961 116.961 117.024 -0.063 RESID 40 (S): HA 4.226 4.226 4.284 -0.058 RESID 40 (S): C 174.197 174.197 175.955 -1.758 RESID 40 (S): CA 60.234 60.234 60.742 -0.508 RESID 40 (S): CB 65.619 65.619 63.421 2.198 RESID 40 (S): H 8.936 8.936 8.610 0.326 RESID 41 (L): N 124.152 124.152 116.914 7.238 RESID 41 (L): HA 4.187 4.187 4.354 -0.167 RESID 41 (L): C 175.316 175.316 177.198 -1.882 RESID 41 (L): CA 57.873 57.873 57.086 0.787 RESID 41 (L): CB 41.085 41.085 41.784 -0.699 RESID 41 (L): H 8.279 8.279 7.849 0.430 RESID 42 (D): N 120.193 120.193 119.040 1.153 RESID 42 (D): HA 4.415 4.415 4.611 -0.196 RESID 42 (D): C 176.858 176.858 178.170 -1.312 RESID 42 (D): CA 57.144 57.144 57.437 -0.293 RESID 42 (D): CB 40.895 40.895 40.696 0.199 RESID 42 (D): H 8.002 8.002 8.418 -0.416 RESID 43 (T): N 112.919 112.919 116.196 -3.277 RESID 43 (T): HA 3.554 3.554 3.866 -0.312 RESID 43 (T): CA 66.658 66.658 66.203 0.455 RESID 43 (T): CB 68.423 68.423 68.555 -0.132 RESID 43 (T): H 7.939 7.939 7.754 0.185 RESID 44 (V): HA 3.645 3.645 3.729 -0.084 RESID 44 (V): C 176.576 176.576 177.553 -0.977 RESID 44 (V): CA 66.873 66.873 65.320 1.553 RESID 44 (V): CB 31.658 31.658 31.315 0.343 RESID 45 (E): N 119.120 119.120 119.658 -0.538 RESID 45 (E): HA 4.060 4.060 4.184 -0.124 RESID 45 (E): C 178.332 178.332 178.914 -0.582 RESID 45 (E): CA 59.618 59.618 58.795 0.823 RESID 45 (E): CB 29.229 29.229 29.835 -0.606 RESID 45 (E): H 7.867 7.867 7.703 0.164 RESID 46 (L): N 121.527 121.527 120.526 1.001 RESID 46 (L): HA 3.997 3.997 3.986 0.011 RESID 46 (L): C 175.472 175.472 179.728 -4.256 RESID 46 (L): CA 58.391 58.391 58.035 0.356 RESID 46 (L): CB 41.312 41.312 42.175 -0.863 RESID 46 (L): H 8.200 8.200 8.189 0.011 RESID 47 (M): N 117.675 117.675 116.743 0.932 RESID 47 (M): HA 4.141 4.141 4.087 0.054 RESID 47 (M): C 177.030 177.030 178.501 -1.471 RESID 47 (M): CA 57.924 57.924 58.383 -0.459 RESID 47 (M): CB 31.672 31.672 32.261 -0.589 RESID 47 (M): H 8.330 8.330 8.660 -0.330 RESID 48 (M): N 117.614 117.614 120.174 -2.560 RESID 48 (M): HA 4.343 4.343 4.167 0.176 RESID 48 (M): C 176.562 176.562 177.659 -1.097 RESID 48 (M): CA 58.942 58.942 57.672 1.270 RESID 48 (M): CB 32.951 32.951 31.608 1.343 RESID 48 (M): H 8.148 8.148 7.758 0.390 RESID 49 (A): N 121.729 121.729 122.466 -0.737 RESID 49 (A): HA 4.220 4.220 4.037 0.183 RESID 49 (A): C 179.111 179.111 179.440 -0.329 RESID 49 (A): CA 54.902 54.902 54.946 -0.044 RESID 49 (A): CB 17.956 17.956 17.864 0.092 RESID 49 (A): H 7.890 7.890 7.786 0.104 RESID 50 (I): N 122.294 122.294 116.873 5.421 RESID 50 (I): HA 3.716 3.716 3.928 -0.212 RESID 50 (I): C 175.507 175.507 178.071 -2.564 RESID 50 (I): CA 64.908 64.908 63.063 1.845 RESID 50 (I): CB 36.664 36.664 36.519 0.145 RESID 50 (I): H 8.428 8.428 8.106 0.322 RESID 51 (E): N 120.060 120.060 119.991 0.069 RESID 51 (E): HA 4.059 4.059 4.297 -0.238 RESID 51 (E): C 178.398 178.398 178.921 -0.523 RESID 51 (E): CA 60.419 60.419 58.828 1.591 RESID 51 (E): CB 30.212 30.212 29.833 0.379 RESID 51 (E): H 8.281 8.281 8.305 -0.024 RESID 52 (V): N 117.342 117.342 115.611 1.731 RESID 52 (V): HA 3.725 3.725 3.946 -0.221 RESID 52 (V): C 176.701 176.701 177.745 -1.044 RESID 52 (V): CA 65.682 65.682 64.553 1.129 RESID 52 (V): CB 32.278 32.278 30.821 1.457 RESID 52 (V): H 7.714 7.714 7.561 0.153 RESID 53 (E): N 120.657 120.657 120.182 0.475 RESID 53 (E): HA 3.876 3.876 4.181 -0.305 RESID 53 (E): C 175.734 175.734 178.012 -2.278 RESID 53 (E): CA 58.823 58.823 58.899 -0.076 RESID 53 (E): CB 29.817 29.817 30.007 -0.190 RESID 53 (E): H 8.191 8.191 8.176 0.015 RESID 54 (Y): N 111.170 111.170 117.226 -6.056 RESID 54 (Y): HA 4.483 4.483 4.422 0.061 RESID 54 (Y): C 174.031 174.031 176.344 -2.313 RESID 54 (Y): CA 59.478 59.478 58.630 0.848 RESID 54 (Y): CB 39.373 39.373 39.596 -0.223 RESID 54 (Y): H 8.106 8.106 7.692 0.414 RESID 55 (G): N 112.483 112.483 108.625 3.858 RESID 55 (G): C 172.863 172.863 174.073 -1.210 RESID 55 (G): CA 47.593 47.593 45.385 2.208 RESID 55 (G): H 8.047 8.047 7.956 0.091 RESID 56 (I): N 112.002 112.002 113.493 -1.491 RESID 56 (I): HA 4.692 4.692 4.567 0.125 RESID 56 (I): C 171.179 171.179 173.408 -2.229 RESID 56 (I): CA 58.776 58.776 58.180 0.596 RESID 56 (I): CB 42.063 42.063 41.170 0.893 RESID 56 (I): H 7.491 7.491 7.393 0.098 RESID 57 (D): N 119.662 119.662 120.376 -0.714 RESID 57 (D): HA 4.940 4.940 5.032 -0.092 RESID 57 (D): C 174.016 174.016 175.100 -1.084 RESID 57 (D): CA 52.946 52.946 53.781 -0.835 RESID 57 (D): CB 43.115 43.115 43.648 -0.533 RESID 57 (D): H 8.314 8.314 8.424 -0.110 RESID 58 (I): N 125.903 125.903 122.392 3.511 RESID 58 (I): HA 4.360 4.360 4.385 -0.025 RESID 58 (I): C 170.591 170.591 174.245 -3.654 RESID 58 (I): CA 59.354 59.354 58.748 0.606 RESID 58 (I): CB 37.984 37.984 39.951 -1.967 RESID 58 (I): H 9.901 9.901 8.341 1.560 RESID 59 (P): HA 4.536 4.536 4.624 -0.088 RESID 59 (P): C 175.502 175.502 177.291 -1.789 RESID 59 (P): CA 62.523 62.523 62.219 0.304 RESID 59 (P): CB 32.790 32.790 32.490 0.300 RESID 60 (D): N 122.930 122.930 119.395 3.535 RESID 60 (D): HA 4.233 4.233 4.188 0.045 RESID 60 (D): C 175.742 175.742 178.175 -2.433 RESID 60 (D): CA 57.966 57.966 57.169 0.797 RESID 60 (D): CB 40.410 40.410 40.414 -0.005 RESID 60 (D): H 8.880 8.880 8.580 0.300 RESID 61 (D): N 115.336 115.336 119.211 -3.875 RESID 61 (D): HA 4.342 4.342 4.414 -0.072 RESID 61 (D): C 176.158 176.158 177.246 -1.088 RESID 61 (D): CA 56.199 56.199 56.355 -0.156 RESID 61 (D): CB 39.990 39.990 40.592 -0.602 RESID 61 (D): H 8.736 8.736 8.664 0.072 RESID 62 (E): N 118.044 118.044 117.225 0.819 RESID 62 (E): HA 4.237 4.237 4.417 -0.180 RESID 62 (E): C 177.114 177.114 176.963 0.151 RESID 62 (E): CA 57.354 57.354 55.300 2.054 RESID 62 (E): CB 29.151 29.151 29.054 0.097 RESID 62 (E): H 7.419 7.419 7.921 -0.502 RESID 63 (A): N 123.014 123.014 123.709 -0.695 RESID 63 (A): HA 3.708 3.708 4.057 -0.349 RESID 63 (A): C 177.936 177.936 178.515 -0.579 RESID 63 (A): CA 55.400 55.400 55.026 0.374 RESID 63 (A): CB 18.245 18.245 18.495 -0.250 RESID 63 (A): H 8.338 8.338 7.521 0.817 RESID 64 (T): N 107.396 107.396 109.976 -2.580 RESID 64 (T): HA 4.038 4.038 4.267 -0.229 RESID 64 (T): C 173.058 173.058 174.836 -1.778 RESID 64 (T): CA 64.120 64.120 61.908 2.212 RESID 64 (T): CB 69.241 69.241 67.942 1.299 RESID 64 (T): H 7.534 7.534 8.348 -0.814 RESID 65 (K): N 118.248 118.248 120.264 -2.016 RESID 65 (K): HA 4.233 4.233 4.440 -0.207 RESID 65 (K): C 174.655 174.655 175.183 -0.528 RESID 65 (K): CA 56.591 56.591 56.139 0.452 RESID 65 (K): CB 33.090 33.090 33.388 -0.298 RESID 65 (K): H 7.201 7.201 7.967 -0.766 RESID 66 (I): N 121.918 121.918 113.215 8.703 RESID 66 (I): HA 3.872 3.872 4.521 -0.649 RESID 66 (I): C 172.490 172.490 175.114 -2.624 RESID 66 (I): CA 62.250 62.250 59.903 2.347 RESID 66 (I): CB 37.132 37.132 38.345 -1.213 RESID 66 (I): H 7.323 7.323 7.143 0.180 RESID 67 (K): N 126.438 126.438 120.718 5.720 RESID 67 (K): HA 4.787 4.787 4.241 0.546 RESID 67 (K): C 176.156 176.156 176.267 -0.111 RESID 67 (K): CA 56.078 56.078 58.049 -1.971 RESID 67 (K): CB 35.435 35.435 32.727 2.708 RESID 67 (K): H 9.625 9.625 8.421 1.204 RESID 68 (T): N 111.201 111.201 112.399 -1.198 RESID 68 (T): HA 5.041 5.041 4.383 0.658 RESID 68 (T): C 173.425 173.425 175.568 -2.143 RESID 68 (T): CA 58.436 58.436 61.133 -2.697 RESID 68 (T): CB 73.683 73.683 69.895 3.788 RESID 68 (T): H 8.308 8.308 7.552 0.756 RESID 69 (V): N 120.740 120.740 123.014 -2.274 RESID 69 (V): HA 3.456 3.456 3.696 -0.240 RESID 69 (V): C 176.481 176.481 177.458 -0.977 RESID 69 (V): CA 67.506 67.506 66.539 0.967 RESID 69 (V): CB 31.255 31.255 30.928 0.327 RESID 69 (V): H 7.685 7.685 8.605 -0.920 RESID 70 (S): N 114.441 114.441 113.199 1.242 RESID 70 (S): HA 4.094 4.094 4.274 -0.180 RESID 70 (S): C 174.461 174.461 175.840 -1.379 RESID 70 (S): CA 61.222 61.222 60.949 0.273 RESID 70 (S): CB 62.761 62.761 63.223 -0.462 RESID 70 (S): H 8.866 8.866 8.528 0.338 RESID 71 (D): N 121.065 121.065 122.409 -1.344 RESID 71 (D): HA 4.434 4.434 4.632 -0.198 RESID 71 (D): C 177.272 177.272 178.293 -1.021 RESID 71 (D): CA 57.801 57.801 56.435 1.366 RESID 71 (D): CB 41.976 41.976 40.572 1.403 RESID 71 (D): H 8.094 8.094 7.763 0.331 RESID 72 (V): N 120.351 120.351 121.014 -0.663 RESID 72 (V): HA 3.706 3.706 3.638 0.068 RESID 72 (V): C 174.409 174.409 177.298 -2.889 RESID 72 (V): CA 66.232 66.232 66.554 -0.322 RESID 72 (V): CB 31.733 31.733 31.344 0.389 RESID 72 (V): H 7.714 7.714 8.445 -0.731 RESID 73 (I): N 120.114 120.114 117.304 2.810 RESID 73 (I): HA 3.365 3.365 3.787 -0.422 RESID 73 (I): C 175.111 175.111 178.542 -3.431 RESID 73 (I): CA 66.114 66.114 63.343 2.771 RESID 73 (I): CB 38.264 38.264 36.319 1.945 RESID 73 (I): H 7.710 7.710 7.567 0.143 RESID 74 (K): N 118.158 118.158 121.187 -3.029 RESID 74 (K): HA 3.863 3.863 3.987 -0.124 RESID 74 (K): C 175.814 175.814 178.253 -2.439 RESID 74 (K): CA 59.868 59.868 59.268 0.600 RESID 74 (K): CB 32.727 32.727 32.457 0.270 RESID 74 (K): H 8.422 8.422 7.589 0.833 RESID 75 (Y): N 119.834 119.834 120.325 -0.491 RESID 75 (Y): HA 3.959 3.959 4.284 -0.325 RESID 75 (Y): C 176.122 176.122 178.084 -1.962 RESID 75 (Y): CA 62.025 62.025 61.425 0.600 RESID 75 (Y): CB 38.891 38.891 39.392 -0.501 RESID 75 (Y): H 7.701 7.701 8.081 -0.380 RESID 76 (I): N 117.609 117.609 118.506 -0.897 RESID 76 (I): HA 3.255 3.255 3.404 -0.149 RESID 76 (I): C 176.730 176.730 177.370 -0.640 RESID 76 (I): CA 65.383 65.383 64.996 0.387 RESID 76 (I): CB 38.797 38.797 37.263 1.534 RESID 76 (I): H 8.032 8.032 8.628 -0.596 RESID 77 (K): N 117.750 117.750 120.154 -2.404 RESID 77 (K): HA 3.804 3.804 3.861 -0.057 RESID 77 (K): C 177.793 177.793 179.160 -1.367 RESID 77 (K): CA 60.288 60.288 59.642 0.646 RESID 77 (K): CB 32.504 32.504 31.786 0.718 RESID 77 (K): H 8.353 8.353 7.624 0.729 RESID 78 (E): N 117.517 117.517 118.556 -1.039 RESID 78 (E): HA 4.048 4.048 4.066 -0.018 RESID 78 (E): C 175.974 175.974 179.233 -3.259 RESID 78 (E): CA 58.352 58.352 58.413 -0.061 RESID 78 (E): CB 29.598 29.598 29.247 0.351 RESID 78 (E): H 8.057 8.057 7.919 0.138 RESID 79 (R): N 117.613 117.613 119.535 -1.922 RESID 79 (R): HA 4.271 4.271 4.004 0.267 RESID 79 (R): C 174.583 174.583 177.527 -2.944 RESID 79 (R): CA 55.965 55.965 57.234 -1.269 RESID 79 (R): CB 30.171 30.171 29.724 0.447 RESID 79 (R): H 7.544 7.544 7.285 0.259 RESID 80 (Q): N 119.495 119.495 115.899 3.596 RESID 80 (Q): HA 4.400 4.400 4.394 0.006 RESID 80 (Q): C 173.178 173.178 176.245 -3.067 RESID 80 (Q): CA 56.114 56.114 55.312 0.802 RESID 80 (Q): CB 29.391 29.391 28.579 0.812 RESID 80 (Q): H 7.675 7.675 7.598 0.077 N HA C CA CB H RESID 5 (D): 4.313 -0.084 -2.720 -0.684 0.093 0.119 RESID 6 (K): 2.839 -0.194 -1.642 0.860 0.350 -0.036 RESID 7 (I): 2.940 0.168 -2.974 -0.514 -0.042 0.038 RESID 8 (E): 0.711 -0.367 -2.525 0.839 0.594 -0.268 RESID 9 (Q): -2.635 -0.424 -1.685 1.411 -0.371 0.083 RESID 10 (K): -1.038 -0.014 -1.435 -0.376 -0.911 -0.137 RESID 11 (V): -1.966 -0.198 -0.733 1.546 -1.148 0.650 RESID 12 (I): 0.872 -0.374 -1.654 3.908 -0.689 0.851 RESID 13 (E): -1.089 -0.146 -0.928 1.241 -0.115 -0.102 RESID 14 (M): 0.193 0.080 -1.255 0.869 1.040 0.853 RESID 15 (V): 2.287 -0.151 -2.830 0.646 0.832 1.183 RESID 16 (A): -0.083 -0.582 -0.628 1.370 -0.434 0.909 RESID 17 (E): -0.883 -0.177 0.127 2.442 -0.516 0.055 RESID 18 (K): -2.465 0.204 -1.010 -2.139 -1.355 0.716 RESID 19 (L): -3.815 0.178 -0.933 1.395 -0.986 1.045 RESID 20 (N): 1.885 -0.047 -1.744 -0.207 -0.071 -0.455 RESID 21 (K): -2.695 0.310 -3.088 -2.515 2.015 1.274 RESID 22 (D): -5.161 -0.001 -2.517 -0.619 -0.658 -0.578 RESID 23 (K): 1.993 -0.315 -1.397 0.942 0.098 0.012 RESID 24 (A): -1.499 -0.151 -0.851 0.946 -0.227 0.500 RESID 25 (I): -6.174 0.088 -2.450 -0.557 -0.306 -0.286 RESID 26 (I): 0.882 -0.019 -2.597 -0.709 1.047 -0.213 RESID 27 (T): -1.099 0.239 -1.421 -1.856 0.821 0.517 RESID 28 (T): -4.664 -0.255 -2.680 -0.180 -1.100 0.105 RESID 29 (D): -2.593 -0.055 -1.173 1.873 1.697 -0.439 RESID 30 (S): 1.396 -0.128 -3.226 1.830 -0.375 0.138 RESID 31 (R): -2.635 0.394 0.173 0.101 1.514 1.560 RESID 32 (F): 5.365 -0.177 -3.831 2.071 0.139 0.441 RESID 33 (I): -2.286 0.186 0.603 0.492 -1.170 1.329 RESID 34 (E): -2.008 -0.292 -2.524 3.722 -0.562 1.616 RESID 35 (D): -7.936 0.616 -2.576 -0.475 0.716 -0.790 RESID 36 (L): -2.689 -0.019 -3.199 -0.534 -1.963 0.047 RESID 37 (K): -2.163 0.109 -0.726 -0.901 -0.641 -0.294 RESID 38 (A): -0.656 0.226 -1.831 -0.742 0.897 0.793 RESID 39 (D): 1.290 0.270 -1.610 -2.509 0.423 0.639 RESID 40 (S): -0.063 -0.058 -1.758 -0.508 2.198 0.326 RESID 41 (L): 7.238 -0.167 -1.882 0.787 -0.699 0.430 RESID 42 (D): 1.153 -0.196 -1.312 -0.293 0.199 -0.416 RESID 43 (T): -3.277 -0.312 ----- 0.455 -0.132 0.185 RESID 44 (V): ----- -0.084 -0.977 1.553 0.343 ----- RESID 45 (E): -0.538 -0.124 -0.582 0.823 -0.606 0.164 RESID 46 (L): 1.001 0.011 -4.256 0.356 -0.863 0.011 RESID 47 (M): 0.932 0.054 -1.471 -0.459 -0.589 -0.330 RESID 48 (M): -2.560 0.176 -1.097 1.270 1.343 0.390 RESID 49 (A): -0.737 0.183 -0.329 -0.044 0.092 0.104 RESID 50 (I): 5.421 -0.212 -2.564 1.845 0.145 0.322 RESID 51 (E): 0.069 -0.238 -0.523 1.591 0.379 -0.024 RESID 52 (V): 1.731 -0.221 -1.044 1.129 1.457 0.153 RESID 53 (E): 0.475 -0.305 -2.278 -0.076 -0.190 0.015 RESID 54 (Y): -6.056 0.061 -2.313 0.848 -0.223 0.414 RESID 55 (G): 3.858 ----- -1.210 2.208 ----- 0.091 RESID 56 (I): -1.491 0.125 -2.229 0.596 0.893 0.098 RESID 57 (D): -0.714 -0.092 -1.084 -0.835 -0.533 -0.110 RESID 58 (I): 3.511 -0.025 -3.654 0.606 -1.967 1.560 RESID 59 (P): ----- -0.088 -1.789 0.304 0.300 ----- RESID 60 (D): 3.535 0.045 -2.433 0.797 -0.005 0.300 RESID 61 (D): -3.875 -0.072 -1.088 -0.156 -0.602 0.072 RESID 62 (E): 0.819 -0.180 0.151 2.054 0.097 -0.502 RESID 63 (A): -0.695 -0.349 -0.579 0.374 -0.250 0.817 RESID 64 (T): -2.580 -0.229 -1.778 2.212 1.299 -0.814 RESID 65 (K): -2.016 -0.207 -0.528 0.452 -0.298 -0.766 RESID 66 (I): 8.703 -0.649 -2.624 2.347 -1.213 0.180 RESID 67 (K): 5.720 0.546 -0.111 -1.971 2.708 1.204 RESID 68 (T): -1.198 0.658 -2.143 -2.697 3.788 0.756 RESID 69 (V): -2.274 -0.240 -0.977 0.967 0.327 -0.920 RESID 70 (S): 1.242 -0.180 -1.379 0.273 -0.462 0.338 RESID 71 (D): -1.344 -0.198 -1.021 1.366 1.403 0.331 RESID 72 (V): -0.663 0.068 -2.889 -0.322 0.389 -0.731 RESID 73 (I): 2.810 -0.422 -3.431 2.771 1.945 0.143 RESID 74 (K): -3.029 -0.124 -2.439 0.600 0.270 0.833 RESID 75 (Y): -0.491 -0.325 -1.962 0.600 -0.501 -0.380 RESID 76 (I): -0.897 -0.149 -0.640 0.387 1.534 -0.596 RESID 77 (K): -2.404 -0.057 -1.367 0.646 0.718 0.729 RESID 78 (E): -1.039 -0.018 -3.259 -0.061 0.351 0.138 RESID 79 (R): -1.922 0.267 -2.944 -1.269 0.447 0.259 RESID 80 (Q): 3.596 0.006 -3.067 0.802 0.812 0.077 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 74 Average Difference: 0.261 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 78 Average Difference: 0.051 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 2.021 ppm Count: 76 Average Difference: 1.739 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 77 Average Difference: -0.457 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 76 Average Difference: -0.179 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 74 Average Difference: -0.226 +/- 0.587 ppm