For BMRB entry 17594: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 121.685 0.429 RESID 2 (K): HA 4.229 4.229 4.523 -0.294 RESID 2 (K): C 176.466 176.466 175.779 0.687 RESID 2 (K): CA 56.363 56.363 56.659 -0.296 RESID 2 (K): CB 33.080 33.080 33.789 -0.709 RESID 2 (K): H 8.503 8.503 8.425 0.078 RESID 3 (D): N 121.910 121.910 123.818 -1.908 RESID 3 (D): HA 4.447 4.447 4.546 -0.099 RESID 3 (D): C 176.534 176.534 177.484 -0.950 RESID 3 (D): CA 54.971 54.971 55.464 -0.492 RESID 3 (D): CB 40.832 40.832 41.060 -0.228 RESID 3 (D): H 8.282 8.282 8.732 -0.450 RESID 4 (S): N 115.202 115.202 112.577 2.625 RESID 4 (S): HA 4.271 4.271 4.445 -0.174 RESID 4 (S): C 174.641 174.641 175.517 -0.876 RESID 4 (S): CA 58.820 58.820 59.238 -0.418 RESID 4 (S): CB 63.542 63.542 62.669 0.873 RESID 4 (S): H 8.122 8.122 8.171 -0.049 RESID 5 (D): N 122.233 122.233 121.001 1.232 RESID 5 (D): HA 4.488 4.488 4.466 0.022 RESID 5 (D): C 176.466 176.466 177.469 -1.003 RESID 5 (D): CA 54.862 54.862 56.185 -1.323 RESID 5 (D): CB 40.777 40.777 40.388 0.389 RESID 5 (D): H 8.214 8.214 8.328 -0.114 RESID 6 (K): N 120.565 120.565 119.163 1.402 RESID 6 (K): HA 4.147 4.147 4.062 0.085 RESID 6 (K): C 176.867 176.867 177.222 -0.355 RESID 6 (K): CA 56.538 56.538 57.857 -1.319 RESID 6 (K): CB 33.002 33.002 32.300 0.702 RESID 6 (K): H 7.948 7.948 7.405 0.543 RESID 7 (E): N 121.169 121.169 114.324 6.845 RESID 7 (E): HA 4.119 4.119 4.479 -0.360 RESID 7 (E): C 176.415 176.415 176.869 -0.454 RESID 7 (E): CA 56.647 56.647 56.866 -0.219 RESID 7 (E): CB 29.992 29.992 30.278 -0.286 RESID 7 (E): H 8.221 8.221 7.591 0.630 RESID 8 (K): N 121.501 121.501 119.569 1.932 RESID 8 (K): HA 4.186 4.186 4.468 -0.282 RESID 8 (K): C 176.560 176.560 176.628 -0.068 RESID 8 (K): CA 56.238 56.238 54.837 1.401 RESID 8 (K): CB 33.082 33.082 31.999 1.083 RESID 8 (K): H 8.075 8.075 7.473 0.602 RESID 9 (E): N 121.688 121.688 120.166 1.522 RESID 9 (E): HA 4.146 4.146 4.171 -0.025 RESID 9 (E): C 175.306 175.306 175.687 -0.381 RESID 9 (E): CA 56.554 56.554 56.175 0.379 RESID 9 (E): CB 30.623 30.623 30.247 0.376 RESID 9 (E): H 8.283 8.283 7.701 0.582 RESID 10 (N): N 124.685 124.685 118.495 6.190 RESID 10 (N): HA 4.337 4.337 4.641 -0.304 RESID 10 (N): C 176.279 176.279 176.001 0.278 RESID 10 (N): CA 54.753 54.753 53.119 1.634 RESID 10 (N): CB 40.723 40.723 39.010 1.713 RESID 10 (N): H 7.949 7.949 8.358 -0.409 RESID 11 (G): N 114.180 114.180 110.327 3.853 RESID 11 (G): C 174.419 174.419 174.574 -0.155 RESID 11 (G): CA 45.527 45.527 44.958 0.569 RESID 11 (G): H 8.212 8.212 8.706 -0.494 RESID 12 (K): N 120.650 120.650 121.431 -0.781 RESID 12 (K): HA 4.186 4.186 4.409 -0.223 RESID 12 (K): C 176.406 176.406 176.634 -0.228 RESID 12 (K): CA 56.265 56.265 55.537 0.728 RESID 12 (K): CB 33.002 33.002 30.348 2.654 RESID 12 (K): H 8.191 8.191 8.315 -0.124 RESID 13 (M): N 120.939 120.939 121.379 -0.440 RESID 13 (M): HA 4.296 4.296 4.430 -0.134 RESID 13 (M): C 176.355 176.355 176.841 -0.486 RESID 13 (M): CA 55.176 55.176 55.750 -0.574 RESID 13 (M): CB 32.875 32.875 32.582 0.293 RESID 13 (M): H 8.201 8.201 8.033 0.168 RESID 14 (G): N 109.158 109.158 107.335 1.823 RESID 14 (G): C 173.088 173.088 173.798 -0.710 RESID 14 (G): CA 44.885 44.885 44.398 0.487 RESID 14 (G): H 7.737 7.737 8.526 -0.789 RESID 15 (C): N 116.564 116.564 120.838 -4.274 RESID 15 (C): HA 3.886 3.886 4.499 -0.613 RESID 15 (C): C 173.720 173.720 174.897 -1.177 RESID 15 (C): CA 57.742 57.742 57.164 0.578 RESID 15 (C): CB 27.361 27.361 24.801 2.560 RESID 15 (C): H 6.996 6.996 7.754 -0.758 RESID 16 (W): N 118.113 118.113 126.000 -7.887 RESID 16 (W): HA 4.539 4.539 4.659 -0.120 RESID 16 (W): C 177.733 177.733 175.836 1.897 RESID 16 (W): CA 57.032 57.032 56.378 0.654 RESID 16 (W): CB 30.282 30.282 30.247 0.035 RESID 16 (W): H 6.691 6.691 7.594 -0.903 RESID 17 (S): N 121.782 121.782 115.518 6.264 RESID 17 (S): HA 4.590 4.590 4.507 0.083 RESID 17 (S): C 175.037 175.037 175.990 -0.953 RESID 17 (S): CA 57.892 57.892 57.939 -0.047 RESID 17 (S): CB 64.225 64.225 64.598 -0.373 RESID 17 (S): H 9.164 9.164 8.527 0.637 RESID 18 (I): N 122.378 122.378 125.107 -2.729 RESID 18 (I): HA 3.770 3.770 3.916 -0.146 RESID 18 (I): C 177.541 177.541 177.816 -0.275 RESID 18 (I): CA 65.208 65.208 64.372 0.836 RESID 18 (I): CB 37.488 37.488 36.894 0.594 RESID 18 (I): H 9.017 9.017 8.843 0.174 RESID 19 (E): N 118.734 118.734 118.741 -0.007 RESID 19 (E): HA 4.051 4.051 4.277 -0.226 RESID 19 (E): C 178.923 178.923 178.796 0.127 RESID 19 (E): CA 60.065 60.065 59.084 0.981 RESID 19 (E): CB 28.540 28.540 29.118 -0.578 RESID 19 (E): H 8.838 8.838 8.874 -0.036 RESID 20 (H): N 121.433 121.433 119.557 1.876 RESID 20 (H): HA 4.091 4.091 4.193 -0.102 RESID 20 (H): C 177.234 177.234 177.160 0.074 RESID 20 (H): CA 60.471 60.471 59.610 0.861 RESID 20 (H): CB 31.538 31.538 29.397 2.141 RESID 20 (H): H 8.073 8.073 8.040 0.033 RESID 21 (V): N 118.624 118.624 119.275 -0.651 RESID 21 (V): HA 3.004 3.004 3.267 -0.263 RESID 21 (V): CA 66.640 66.640 66.861 -0.221 RESID 21 (V): CB 31.183 31.183 31.587 -0.404 RESID 21 (V): H 7.716 7.716 7.924 -0.208 RESID 22 (E): N 116.998 116.998 117.014 -0.016 RESID 22 (E): HA 3.626 3.626 3.922 -0.296 RESID 22 (E): C 178.718 178.718 178.376 0.342 RESID 22 (E): CA 59.884 59.884 59.038 0.846 RESID 22 (E): CB 29.859 29.859 29.267 0.592 RESID 22 (E): H 8.585 8.585 8.028 0.557 RESID 23 (Q): N 115.542 115.542 117.193 -1.651 RESID 23 (Q): HA 3.722 3.722 4.162 -0.440 RESID 23 (Q): C 177.763 177.763 177.688 0.075 RESID 23 (Q): CA 57.878 57.878 57.328 0.550 RESID 23 (Q): CB 29.012 29.012 29.276 -0.264 RESID 23 (Q): H 7.515 7.515 7.774 -0.259 RESID 24 (Y): N 112.086 112.086 116.524 -4.438 RESID 24 (Y): HA 4.406 4.406 4.428 -0.022 RESID 24 (Y): C 176.897 176.897 175.781 1.116 RESID 24 (Y): CA 58.520 58.520 57.542 0.978 RESID 24 (Y): CB 39.767 39.767 38.715 1.052 RESID 24 (Y): H 7.797 7.797 7.734 0.063 RESID 25 (L): N 124.285 124.285 121.555 2.730 RESID 25 (L): HA 4.426 4.426 3.976 0.450 RESID 25 (L): C 178.206 178.206 177.497 0.709 RESID 25 (L): CA 57.223 57.223 56.338 0.885 RESID 25 (L): CB 40.655 40.655 40.952 -0.297 RESID 25 (L): H 8.611 8.611 7.603 1.008 RESID 26 (G): N 112.197 112.197 112.569 -0.372 RESID 26 (G): C 174.078 174.078 174.743 -0.665 RESID 26 (G): CA 44.967 44.967 44.778 0.189 RESID 26 (G): H 8.927 8.927 8.415 0.512 RESID 27 (T): N 111.235 111.235 113.522 -2.287 RESID 27 (T): HA 4.679 4.679 4.641 0.038 RESID 27 (T): C 176.040 176.040 174.070 1.970 RESID 27 (T): CA 60.635 60.635 60.323 0.312 RESID 27 (T): CB 72.509 72.509 71.263 1.246 RESID 27 (T): H 7.642 7.642 7.819 -0.177 RESID 28 (D): N 119.211 119.211 119.413 -0.202 RESID 28 (D): HA 4.180 4.180 4.542 -0.362 RESID 28 (D): C 177.080 177.080 177.184 -0.104 RESID 28 (D): CA 56.882 56.882 56.464 0.418 RESID 28 (D): CB 40.286 40.286 40.925 -0.639 RESID 28 (D): H 8.746 8.746 8.593 0.153 RESID 29 (E): N 116.206 116.206 119.032 -2.826 RESID 29 (E): HA 3.907 3.907 4.285 -0.378 RESID 29 (E): C 176.859 176.859 176.364 0.495 RESID 29 (E): CA 57.059 57.059 57.700 -0.642 RESID 29 (E): CB 30.048 30.048 30.949 -0.901 RESID 29 (E): H 7.549 7.549 7.673 -0.124 RESID 30 (L): N 117.943 117.943 120.362 -2.419 RESID 30 (L): HA 4.204 4.204 4.613 -0.409 RESID 30 (L): CA 53.214 53.214 51.509 1.705 RESID 30 (L): CB 41.569 41.569 42.606 -1.037 RESID 30 (L): H 6.896 6.896 7.767 -0.871 RESID 31 (P): HA 4.235 4.235 4.593 -0.358 RESID 31 (P): C 177.690 177.690 178.095 -0.405 RESID 31 (P): CA 62.587 62.587 62.493 0.094 RESID 31 (P): CB 32.234 32.234 32.487 -0.253 RESID 32 (K): N 122.003 122.003 123.217 -1.214 RESID 32 (K): HA 3.661 3.661 3.760 -0.099 RESID 32 (K): C 178.650 178.650 178.609 0.041 RESID 32 (K): CA 60.799 60.799 60.443 0.356 RESID 32 (K): CB 32.930 32.930 32.011 0.919 RESID 32 (K): H 9.005 9.005 8.749 0.256 RESID 33 (N): N 112.554 112.554 115.661 -3.107 RESID 33 (N): HA 4.296 4.296 4.440 -0.144 RESID 33 (N): C 177.166 177.166 176.934 0.232 RESID 33 (N): CA 56.227 56.227 56.551 -0.324 RESID 33 (N): CB 38.375 38.375 38.254 0.121 RESID 33 (N): H 9.009 9.009 8.523 0.486 RESID 34 (D): N 119.628 119.628 119.651 -0.023 RESID 34 (D): HA 4.337 4.337 4.550 -0.213 RESID 34 (D): C 178.735 178.735 178.601 0.134 RESID 34 (D): CA 57.332 57.332 57.563 -0.231 RESID 34 (D): CB 39.645 39.645 40.666 -1.022 RESID 34 (D): H 7.336 7.336 7.736 -0.400 RESID 35 (L): N 121.739 121.739 121.811 -0.072 RESID 35 (L): HA 4.160 4.160 4.328 -0.168 RESID 35 (L): C 177.967 177.967 178.229 -0.262 RESID 35 (L): CA 57.701 57.701 58.088 -0.387 RESID 35 (L): CB 42.251 42.251 41.592 0.659 RESID 35 (L): H 6.746 6.746 7.394 -0.648 RESID 36 (I): N 118.743 118.743 118.842 -0.099 RESID 36 (I): HA 3.278 3.278 3.625 -0.347 RESID 36 (I): C 177.319 177.319 178.229 -0.910 RESID 36 (I): CA 66.640 66.640 65.710 0.930 RESID 36 (I): CB 38.389 38.389 37.650 0.739 RESID 36 (I): H 8.091 8.091 8.103 -0.012 RESID 37 (T): N 114.997 114.997 116.432 -1.435 RESID 37 (T): HA 3.996 3.996 4.185 -0.189 RESID 37 (T): C 175.733 175.733 176.449 -0.716 RESID 37 (T): CA 66.558 66.558 66.935 -0.377 RESID 37 (T): CB 68.769 68.769 68.645 0.124 RESID 37 (T): H 8.255 8.255 8.106 0.149 RESID 38 (Y): N 120.803 120.803 123.591 -2.788 RESID 38 (Y): HA 3.948 3.948 4.110 -0.162 RESID 38 (Y): C 178.752 178.752 177.606 1.146 RESID 38 (Y): CA 62.614 62.614 62.139 0.475 RESID 38 (Y): CB 38.703 38.703 38.364 0.339 RESID 38 (Y): H 7.643 7.643 8.173 -0.530 RESID 39 (L): N 119.424 119.424 119.075 0.349 RESID 39 (L): HA 3.449 3.449 3.583 -0.134 RESID 39 (L): C 178.172 178.172 179.052 -0.880 RESID 39 (L): CA 58.015 58.015 58.145 -0.130 RESID 39 (L): CB 41.351 41.351 41.488 -0.137 RESID 39 (L): H 8.163 8.163 8.193 -0.030 RESID 40 (Q): N 116.368 116.368 115.730 0.638 RESID 40 (Q): HA 3.955 3.955 4.115 -0.160 RESID 40 (Q): C 178.087 178.087 177.474 0.613 RESID 40 (Q): CA 59.284 59.284 57.944 1.340 RESID 40 (Q): CB 28.167 28.167 28.613 -0.446 RESID 40 (Q): H 8.608 8.608 8.003 0.605 RESID 41 (K): N 115.406 115.406 119.223 -3.817 RESID 41 (K): HA 4.091 4.091 4.205 -0.114 RESID 41 (K): C 177.524 177.524 177.966 -0.442 RESID 41 (K): CA 57.551 57.551 58.160 -0.609 RESID 41 (K): CB 33.230 33.230 32.524 0.706 RESID 41 (K): H 7.745 7.745 7.829 -0.084 RESID 42 (N): N 113.618 113.618 116.185 -2.567 RESID 42 (N): HA 4.638 4.638 4.575 0.063 RESID 42 (N): C 173.805 173.805 175.636 -1.831 RESID 42 (N): CA 54.753 54.753 54.980 -0.227 RESID 42 (N): CB 41.542 41.542 39.564 1.978 RESID 42 (N): H 7.093 7.093 7.889 -0.796 RESID 43 (A): N 123.067 123.067 122.983 0.084 RESID 43 (A): HA 4.584 4.584 4.398 0.186 RESID 43 (A): C 175.698 175.698 176.480 -0.782 RESID 43 (A): CA 51.095 51.095 51.675 -0.580 RESID 43 (A): CB 21.834 21.834 19.220 2.614 RESID 43 (A): H 8.173 8.173 7.581 0.592 RESID 44 (D): N 117.619 117.619 120.604 -2.985 RESID 44 (D): HA 4.570 4.570 4.558 0.012 RESID 44 (D): C 175.954 175.954 177.629 -1.675 RESID 44 (D): CA 52.788 52.788 54.437 -1.649 RESID 44 (D): CB 42.415 42.415 41.643 0.772 RESID 44 (D): H 8.144 8.144 8.317 -0.173 RESID 45 (A): N 121.671 121.671 125.132 -3.461 RESID 45 (A): HA 3.968 3.968 4.104 -0.136 RESID 45 (A): C 180.168 180.168 179.271 0.897 RESID 45 (A): CA 55.799 55.799 54.998 0.801 RESID 45 (A): CB 18.504 18.504 18.455 0.049 RESID 45 (A): H 8.438 8.438 8.575 -0.137 RESID 46 (A): N 120.241 120.241 121.403 -1.162 RESID 46 (A): HA 3.961 3.961 4.192 -0.231 RESID 46 (A): C 180.526 180.526 179.543 0.983 RESID 46 (A): CA 55.299 55.299 54.706 0.593 RESID 46 (A): CB 17.903 17.903 18.128 -0.225 RESID 46 (A): H 8.331 8.331 8.442 -0.111 RESID 47 (F): N 122.948 122.948 119.575 3.373 RESID 47 (F): HA 4.290 4.290 4.281 0.009 RESID 47 (F): C 177.558 177.558 177.527 0.031 RESID 47 (F): CA 61.741 61.741 61.797 -0.056 RESID 47 (F): CB 39.194 39.194 39.763 -0.569 RESID 47 (F): H 8.123 8.123 7.767 0.356 RESID 48 (L): N 118.692 118.692 118.510 0.182 RESID 48 (L): HA 3.914 3.914 4.187 -0.273 RESID 48 (L): C 179.435 179.435 179.418 0.017 RESID 48 (L): CA 57.974 57.974 57.348 0.626 RESID 48 (L): CB 40.840 40.840 40.596 0.244 RESID 48 (L): H 8.280 8.280 7.756 0.524 RESID 49 (R): N 117.807 117.807 118.332 -0.525 RESID 49 (R): HA 3.934 3.934 4.018 -0.084 RESID 49 (R): C 180.015 180.015 178.423 1.592 RESID 49 (R): CA 59.502 59.502 59.579 -0.077 RESID 49 (R): CB 29.798 29.798 29.957 -0.159 RESID 49 (R): H 8.229 8.229 8.192 0.037 RESID 50 (H): N 121.126 121.126 118.742 2.384 RESID 50 (H): HA 3.886 3.886 4.192 -0.306 RESID 50 (H): C 176.944 176.944 176.844 0.100 RESID 50 (H): CA 59.666 59.666 58.804 0.862 RESID 50 (H): CB 29.968 29.968 30.132 -0.164 RESID 50 (H): H 8.101 8.101 7.758 0.343 RESID 51 (W): N 114.844 114.844 118.540 -3.696 RESID 51 (W): HA 4.105 4.105 4.560 -0.455 RESID 51 (W): C 173.481 173.481 175.212 -1.731 RESID 51 (W): CA 57.046 57.046 56.391 0.655 RESID 51 (W): CB 29.095 29.095 30.346 -1.251 RESID 51 (W): H 7.653 7.653 7.645 0.008 RESID 52 (K): N 115.576 115.576 114.937 0.639 RESID 52 (K): HA 3.952 3.952 3.938 0.014 RESID 52 (K): C 176.108 176.108 176.120 -0.012 RESID 52 (K): CA 57.223 57.223 57.479 -0.256 RESID 52 (K): CB 28.071 28.071 29.543 -1.472 RESID 52 (K): H 7.511 7.511 7.874 -0.363 RESID 53 (L): N 118.190 118.190 117.141 1.049 RESID 53 (L): HA 4.542 4.542 4.452 0.090 RESID 53 (L): C 175.801 175.801 176.980 -1.179 RESID 53 (L): CA 52.774 52.774 54.788 -2.014 RESID 53 (L): CB 42.784 42.784 41.354 1.430 RESID 53 (L): H 8.737 8.737 8.340 0.397 RESID 54 (T): N 108.341 108.341 113.590 -5.249 RESID 54 (T): HA 4.372 4.372 4.352 0.020 RESID 54 (T): C 174.146 174.146 175.792 -1.646 RESID 54 (T): CA 60.772 60.772 63.215 -2.443 RESID 54 (T): CB 69.970 69.970 69.224 0.746 RESID 54 (T): H 7.110 7.110 7.608 -0.498 RESID 55 (G): N 109.311 109.311 109.187 0.124 RESID 55 (G): C 173.583 173.583 173.986 -0.403 RESID 55 (G): CA 43.985 43.985 44.448 -0.463 RESID 55 (G): H 8.299 8.299 7.690 0.609 RESID 56 (T): N 109.652 109.652 115.438 -5.786 RESID 56 (T): HA 4.222 4.222 4.428 -0.206 RESID 56 (T): CA 61.195 61.195 61.335 -0.140 RESID 56 (T): CB 70.257 70.257 70.055 0.203 RESID 56 (T): H 8.153 8.153 8.070 0.083 RESID 57 (N): HA 4.064 4.064 4.427 -0.363 RESID 57 (N): CA 56.882 56.882 56.237 0.645 RESID 57 (N): CB 37.993 37.993 38.330 -0.337 RESID 58 (K): N 118.130 118.130 120.850 -2.720 RESID 58 (K): HA 3.777 3.777 3.974 -0.197 RESID 58 (K): C 178.377 178.377 178.167 0.210 RESID 58 (K): CA 59.502 59.502 60.161 -0.659 RESID 58 (K): CB 32.425 32.425 32.351 0.074 RESID 58 (K): H 8.315 8.315 7.535 0.780 RESID 59 (S): N 115.440 115.440 114.869 0.571 RESID 59 (S): HA 4.071 4.071 4.278 -0.207 RESID 59 (S): C 176.586 176.586 177.015 -0.429 RESID 59 (S): CA 60.922 60.922 61.175 -0.253 RESID 59 (S): CB 62.942 62.942 62.764 0.179 RESID 59 (S): H 7.742 7.742 7.734 0.008 RESID 60 (I): N 123.459 123.459 122.082 1.377 RESID 60 (I): HA 3.772 3.772 3.773 -0.001 RESID 60 (I): C 177.567 177.567 177.713 -0.146 RESID 60 (I): CA 64.751 64.751 65.233 -0.482 RESID 60 (I): CB 38.355 38.355 37.877 0.478 RESID 60 (I): H 8.052 8.052 7.935 0.117 RESID 61 (R): N 116.845 116.845 118.158 -1.313 RESID 61 (R): HA 3.751 3.751 4.202 -0.451 RESID 61 (R): C 177.336 177.336 177.385 -0.049 RESID 61 (R): CA 59.489 59.489 58.494 0.995 RESID 61 (R): CB 30.002 30.002 29.971 0.031 RESID 61 (R): H 8.151 8.151 8.000 0.151 RESID 62 (K): N 116.070 116.070 118.091 -2.021 RESID 62 (K): HA 4.098 4.098 4.206 -0.108 RESID 62 (K): C 177.592 177.592 178.468 -0.876 RESID 62 (K): CA 57.537 57.537 58.179 -0.642 RESID 62 (K): CB 32.862 32.862 32.466 0.396 RESID 62 (K): H 7.322 7.322 7.654 -0.332 RESID 63 (N): N 115.627 115.627 114.415 1.212 RESID 63 (N): HA 4.686 4.686 4.777 -0.091 RESID 63 (N): C 175.101 175.101 175.118 -0.017 RESID 63 (N): CA 53.989 53.989 54.242 -0.253 RESID 63 (N): CB 40.231 40.231 40.359 -0.128 RESID 63 (N): H 7.837 7.837 8.039 -0.202 RESID 64 (R): N 119.833 119.833 121.320 -1.487 RESID 64 (R): HA 4.871 4.871 4.598 0.273 RESID 64 (R): C 175.046 175.046 175.008 0.038 RESID 64 (R): CA 53.637 53.637 54.245 -0.608 RESID 64 (R): CB 31.749 31.749 29.624 2.125 RESID 64 (R): H 8.001 8.001 8.000 0.001 RESID 65 (N): N 120.471 120.471 122.824 -2.353 RESID 65 (N): HA 4.697 4.697 4.675 0.022 RESID 65 (N): CA 51.310 51.310 53.547 -2.237 RESID 65 (N): CB 39.117 39.117 39.367 -0.250 RESID 65 (N): H 8.537 8.537 8.635 -0.098 RESID 66 (C): HA 3.852 3.852 4.035 -0.183 RESID 66 (C): C 176.023 176.023 176.686 -0.663 RESID 66 (C): CA 64.784 64.784 62.098 2.686 RESID 66 (C): CB 26.788 26.788 27.480 -0.692 RESID 67 (S): N 115.287 115.287 117.008 -1.721 RESID 67 (S): C 177.532 177.532 176.859 0.673 RESID 67 (S): CB 62.148 62.148 62.560 -0.412 RESID 67 (S): H 8.319 8.319 8.355 -0.036 RESID 68 (Q): N 123.110 123.110 119.720 3.390 RESID 68 (Q): HA 4.153 4.153 4.204 -0.051 RESID 68 (Q): C 178.701 178.701 178.283 0.418 RESID 68 (Q): CA 58.615 58.615 58.499 0.116 RESID 68 (Q): CB 28.262 28.262 28.432 -0.170 RESID 68 (Q): H 8.233 8.233 7.713 0.520 RESID 69 (L): N 119.645 119.645 120.270 -0.625 RESID 69 (L): HA 3.900 3.900 4.023 -0.123 RESID 69 (L): C 178.535 178.535 179.181 -0.646 RESID 69 (L): CA 57.332 57.332 57.653 -0.321 RESID 69 (L): CB 41.965 41.965 41.452 0.513 RESID 69 (L): H 7.721 7.721 7.353 0.368 RESID 70 (I): N 120.437 120.437 119.990 0.447 RESID 70 (I): HA 3.298 3.298 3.589 -0.291 RESID 70 (I): C 177.336 177.336 177.894 -0.558 RESID 70 (I): CA 66.231 66.231 65.980 0.251 RESID 70 (I): CB 37.734 37.734 37.414 0.320 RESID 70 (I): H 8.458 8.458 8.376 0.082 RESID 71 (A): N 121.825 121.825 121.891 -0.066 RESID 71 (A): HA 3.879 3.879 3.949 -0.070 RESID 71 (A): C 180.151 180.151 179.064 1.087 RESID 71 (A): CA 55.244 55.244 55.138 0.106 RESID 71 (A): CB 17.849 17.849 18.049 -0.200 RESID 71 (A): H 7.632 7.632 7.764 -0.132 RESID 72 (A): N 121.620 121.620 121.193 0.427 RESID 72 (A): HA 1.924 1.924 3.085 -1.161 RESID 72 (A): C 178.786 178.786 179.147 -0.361 RESID 72 (A): CA 53.879 53.879 54.297 -0.418 RESID 72 (A): CB 17.248 17.248 17.370 -0.122 RESID 72 (A): H 7.266 7.266 7.264 0.002 RESID 73 (Y): N 119.594 119.594 119.436 0.158 RESID 73 (Y): HA 4.043 4.043 4.240 -0.197 RESID 73 (Y): C 177.677 177.677 178.220 -0.543 RESID 73 (Y): CA 62.928 62.928 62.130 0.798 RESID 73 (Y): CB 38.989 38.989 38.606 0.383 RESID 73 (Y): H 8.393 8.393 7.921 0.472 RESID 74 (K): N 119.432 119.432 119.201 0.231 RESID 74 (K): HA 3.654 3.654 3.953 -0.299 RESID 74 (K): C 178.462 178.462 178.782 -0.320 RESID 74 (K): CA 60.690 60.690 60.531 0.159 RESID 74 (K): CB 32.548 32.548 32.316 0.233 RESID 74 (K): H 8.848 8.848 8.318 0.530 RESID 75 (D): N 118.658 118.658 119.428 -0.770 RESID 75 (D): HA 4.501 4.501 4.541 -0.040 RESID 75 (D): C 178.569 178.569 179.079 -0.510 RESID 75 (D): CA 57.783 57.783 57.519 0.264 RESID 75 (D): CB 42.743 42.743 40.799 1.944 RESID 75 (D): H 7.609 7.609 8.077 -0.468 RESID 76 (F): N 120.539 120.539 122.476 -1.937 RESID 76 (F): HA 3.725 3.725 4.183 -0.458 RESID 76 (F): C 178.010 178.010 177.164 0.846 RESID 76 (F): CA 61.315 61.315 61.265 0.050 RESID 76 (F): CB 38.857 38.857 38.923 -0.066 RESID 76 (F): H 8.659 8.659 8.134 0.525 RESID 77 (C): N 116.419 116.419 117.690 -1.271 RESID 77 (C): HA 3.640 3.640 3.703 -0.063 RESID 77 (C): C 176.347 176.347 176.649 -0.302 RESID 77 (C): CA 62.983 62.983 63.699 -0.716 RESID 77 (C): CB 27.143 27.143 27.583 -0.440 RESID 77 (C): H 8.053 8.053 7.969 0.084 RESID 78 (E): N 117.773 117.773 117.943 -0.170 RESID 78 (E): HA 3.957 3.957 4.128 -0.171 RESID 78 (E): C 177.422 177.422 177.791 -0.369 RESID 78 (E): CA 57.701 57.701 58.551 -0.850 RESID 78 (E): CB 29.750 29.750 29.275 0.475 RESID 78 (E): H 7.814 7.814 8.214 -0.400 RESID 79 (H): N 115.747 115.747 117.977 -2.230 RESID 79 (H): HA 4.590 4.590 4.390 0.200 RESID 79 (H): C 175.733 175.733 176.378 -0.645 RESID 79 (H): CA 56.459 56.459 57.328 -0.869 RESID 79 (H): CB 29.600 29.600 30.856 -1.256 RESID 79 (H): H 7.909 7.909 7.729 0.180 RESID 80 (G): N 109.277 109.277 108.398 0.879 RESID 80 (G): C 174.300 174.300 174.055 0.245 RESID 80 (G): CA 45.909 45.909 44.787 1.122 RESID 80 (G): H 8.060 8.060 7.538 0.522 RESID 81 (T): N 113.584 113.584 113.654 -0.070 RESID 81 (T): HA 4.180 4.180 3.896 0.284 RESID 81 (T): C 174.914 174.914 175.240 -0.326 RESID 81 (T): CA 62.177 62.177 62.907 -0.730 RESID 81 (T): CB 69.656 69.656 69.221 0.435 RESID 81 (T): H 7.858 7.858 7.125 0.733 RESID 82 (K): N 123.391 123.391 128.155 -4.764 RESID 82 (K): HA 4.276 4.276 4.393 -0.117 RESID 82 (K): C 176.807 176.807 176.005 0.802 RESID 82 (K): CA 56.227 56.227 55.896 0.331 RESID 82 (K): CB 32.698 32.698 31.556 1.142 RESID 82 (K): H 8.304 8.304 8.721 -0.417 RESID 83 (S): N 116.632 116.632 115.164 1.468 RESID 83 (S): HA 4.269 4.269 4.473 -0.204 RESID 83 (S): C 175.136 175.136 174.833 0.303 RESID 83 (S): CA 58.670 58.670 58.713 -0.043 RESID 83 (S): CB 63.774 63.774 63.312 0.462 RESID 83 (S): H 8.253 8.253 7.524 0.729 RESID 84 (G): N 110.588 110.588 108.679 1.909 RESID 84 (G): C 174.163 174.163 173.476 0.687 RESID 84 (G): CA 45.363 45.363 45.691 -0.327 RESID 84 (G): H 8.305 8.305 8.297 0.008 RESID 85 (L): N 120.752 120.752 121.273 -0.521 RESID 85 (L): HA 4.208 4.208 4.394 -0.186 RESID 85 (L): C 177.217 177.217 176.152 1.065 RESID 85 (L): CA 55.190 55.190 53.474 1.716 RESID 85 (L): CB 42.306 42.306 40.573 1.733 RESID 85 (L): H 7.957 7.957 7.795 0.162 RESID 86 (N): N 118.981 118.981 119.698 -0.717 RESID 86 (N): HA 4.563 4.563 4.369 0.194 RESID 86 (N): C 174.982 174.982 174.025 0.957 RESID 86 (N): CA 53.333 53.333 54.204 -0.871 RESID 86 (N): CB 38.594 38.594 38.422 0.172 RESID 86 (N): H 8.388 8.388 8.571 -0.183 RESID 87 (Q): N 120.769 120.769 117.948 2.821 RESID 87 (Q): HA 4.249 4.249 4.660 -0.411 RESID 87 (Q): C 175.323 175.323 174.508 0.815 RESID 87 (Q): CA 55.626 55.626 54.763 0.863 RESID 87 (Q): CB 29.695 29.695 31.487 -1.792 RESID 87 (Q): H 8.248 8.248 8.017 0.231 N HA C CA CB H RESID 3 (D): -1.908 -0.099 -0.950 -0.492 -0.228 -0.450 RESID 4 (S): 2.625 -0.174 -0.876 -0.418 0.873 -0.049 RESID 5 (D): 1.232 0.022 -1.003 -1.323 0.389 -0.114 RESID 6 (K): 1.402 0.085 -0.355 -1.319 0.702 0.543 RESID 7 (E): 6.845 -0.360 -0.454 -0.219 -0.286 0.630 RESID 8 (K): 1.932 -0.282 -0.068 1.401 1.083 0.602 RESID 9 (E): 1.522 -0.025 -0.381 0.379 0.376 0.582 RESID 10 (N): 6.190 -0.304 0.278 1.634 1.713 -0.409 RESID 11 (G): 3.853 ----- -0.155 0.569 ----- -0.494 RESID 12 (K): -0.781 -0.223 -0.228 0.728 2.654 -0.124 RESID 13 (M): -0.440 -0.134 -0.486 -0.574 0.293 0.168 RESID 14 (G): 1.823 ----- -0.710 0.487 ----- -0.789 RESID 15 (C): -4.274 -0.613 -1.177 0.578 2.560 -0.758 RESID 16 (W): -7.887 -0.120 1.897 0.654 0.035 -0.903 RESID 17 (S): 6.264 0.083 -0.953 -0.047 -0.373 0.637 RESID 18 (I): -2.729 -0.146 -0.275 0.836 0.594 0.174 RESID 19 (E): -0.007 -0.226 0.127 0.981 -0.578 -0.036 RESID 20 (H): 1.876 -0.102 0.074 0.861 2.141 0.033 RESID 21 (V): -0.651 -0.263 ----- -0.221 -0.404 -0.208 RESID 22 (E): -0.016 -0.296 0.342 0.846 0.592 0.557 RESID 23 (Q): -1.651 -0.440 0.075 0.550 -0.264 -0.259 RESID 24 (Y): -4.438 -0.022 1.116 0.978 1.052 0.063 RESID 25 (L): 2.730 0.450 0.709 0.885 -0.297 1.008 RESID 26 (G): -0.372 ----- -0.665 0.189 ----- 0.512 RESID 27 (T): -2.287 0.038 1.970 0.312 1.246 -0.177 RESID 28 (D): -0.202 -0.362 -0.104 0.418 -0.639 0.153 RESID 29 (E): -2.826 -0.378 0.495 -0.642 -0.901 -0.124 RESID 30 (L): -2.419 -0.409 ----- 1.705 -1.037 -0.871 RESID 31 (P): ----- -0.358 -0.405 0.094 -0.253 ----- RESID 32 (K): -1.214 -0.099 0.041 0.356 0.919 0.256 RESID 33 (N): -3.107 -0.144 0.232 -0.324 0.121 0.486 RESID 34 (D): -0.023 -0.213 0.134 -0.231 -1.022 -0.400 RESID 35 (L): -0.072 -0.168 -0.262 -0.387 0.659 -0.648 RESID 36 (I): -0.099 -0.347 -0.910 0.930 0.739 -0.012 RESID 37 (T): -1.435 -0.189 -0.716 -0.377 0.124 0.149 RESID 38 (Y): -2.788 -0.162 1.146 0.475 0.339 -0.530 RESID 39 (L): 0.349 -0.134 -0.880 -0.130 -0.137 -0.030 RESID 40 (Q): 0.638 -0.160 0.613 1.340 -0.446 0.605 RESID 41 (K): -3.817 -0.114 -0.442 -0.609 0.706 -0.084 RESID 42 (N): -2.567 0.063 -1.831 -0.227 1.978 -0.796 RESID 43 (A): 0.084 0.186 -0.782 -0.580 2.614 0.592 RESID 44 (D): -2.985 0.012 -1.675 -1.649 0.772 -0.173 RESID 45 (A): -3.461 -0.136 0.897 0.801 0.049 -0.137 RESID 46 (A): -1.162 -0.231 0.983 0.593 -0.225 -0.111 RESID 47 (F): 3.373 0.009 0.031 -0.056 -0.569 0.356 RESID 48 (L): 0.182 -0.273 0.017 0.626 0.244 0.524 RESID 49 (R): -0.525 -0.084 1.592 -0.077 -0.159 0.037 RESID 50 (H): 2.384 -0.306 0.100 0.862 -0.164 0.343 RESID 51 (W): -3.696 -0.455 -1.731 0.655 -1.251 0.008 RESID 52 (K): 0.639 0.014 -0.012 -0.256 -1.472 -0.363 RESID 53 (L): 1.049 0.090 -1.179 -2.014 1.430 0.397 RESID 54 (T): -5.249 0.020 -1.646 -2.443 0.746 -0.498 RESID 55 (G): 0.124 ----- -0.403 -0.463 ----- 0.609 RESID 56 (T): -5.786 -0.206 ----- -0.140 0.203 0.083 RESID 57 (N): ----- -0.363 ----- 0.645 -0.337 ----- RESID 58 (K): -2.720 -0.197 0.210 -0.659 0.074 0.780 RESID 59 (S): 0.571 -0.207 -0.429 -0.253 0.179 0.008 RESID 60 (I): 1.377 -0.001 -0.146 -0.482 0.478 0.117 RESID 61 (R): -1.313 -0.451 -0.049 0.995 0.031 0.151 RESID 62 (K): -2.021 -0.108 -0.876 -0.642 0.396 -0.332 RESID 63 (N): 1.212 -0.091 -0.017 -0.253 -0.128 -0.202 RESID 64 (R): -1.487 0.273 0.038 -0.608 2.125 0.001 RESID 65 (N): -2.353 0.022 ----- -2.237 -0.250 -0.098 RESID 66 (C): ----- -0.183 -0.663 2.686 -0.692 ----- RESID 67 (S): -1.721 ----- 0.673 ----- -0.412 -0.036 RESID 68 (Q): 3.390 -0.051 0.418 0.116 -0.170 0.520 RESID 69 (L): -0.625 -0.123 -0.646 -0.321 0.513 0.368 RESID 70 (I): 0.447 -0.291 -0.558 0.251 0.320 0.082 RESID 71 (A): -0.066 -0.070 1.087 0.106 -0.200 -0.132 RESID 72 (A): 0.427 -1.161 -0.361 -0.418 -0.122 0.002 RESID 73 (Y): 0.158 -0.197 -0.543 0.798 0.383 0.472 RESID 74 (K): 0.231 -0.299 -0.320 0.159 0.233 0.530 RESID 75 (D): -0.770 -0.040 -0.510 0.264 1.944 -0.468 RESID 76 (F): -1.937 -0.458 0.846 0.050 -0.066 0.525 RESID 77 (C): -1.271 -0.063 -0.302 -0.716 -0.440 0.084 RESID 78 (E): -0.170 -0.171 -0.369 -0.850 0.475 -0.400 RESID 79 (H): -2.230 0.200 -0.645 -0.869 -1.256 0.180 RESID 80 (G): 0.879 ----- 0.245 1.122 ----- 0.522 RESID 81 (T): -0.070 0.284 -0.326 -0.730 0.435 0.733 RESID 82 (K): -4.764 -0.117 0.802 0.331 1.142 -0.417 RESID 83 (S): 1.468 -0.204 0.303 -0.043 0.462 0.729 RESID 84 (G): 1.909 ----- 0.687 -0.327 ----- 0.008 RESID 85 (L): -0.521 -0.186 1.065 1.716 1.733 0.162 RESID 86 (N): -0.717 0.194 0.957 -0.871 0.172 -0.183 RESID 87 (Q): 2.821 -0.411 0.815 0.863 -1.792 0.231 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 83 Average Difference: 0.400 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 91 Average Difference: 0.110 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 81 Average Difference: 0.084 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 85 Average Difference: -0.071 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 80 Average Difference: -0.272 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 83 Average Difference: -0.055 +/- 0.426 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 123.819 -1.705 RESID 2 (K): HA 4.229 4.229 4.621 -0.392 RESID 2 (K): C 176.466 176.466 175.507 0.959 RESID 2 (K): CA 56.363 56.363 55.844 0.519 RESID 2 (K): CB 33.080 33.080 31.811 1.268 RESID 2 (K): H 8.503 8.503 8.584 -0.081 RESID 3 (D): N 121.910 121.910 123.121 -1.211 RESID 3 (D): HA 4.447 4.447 4.372 0.075 RESID 3 (D): C 176.534 176.534 177.554 -1.020 RESID 3 (D): CA 54.971 54.971 57.121 -2.150 RESID 3 (D): CB 40.832 40.832 40.882 -0.049 RESID 3 (D): H 8.282 8.282 8.684 -0.402 RESID 4 (S): N 115.202 115.202 114.647 0.555 RESID 4 (S): HA 4.271 4.271 4.185 0.086 RESID 4 (S): C 174.641 174.641 175.658 -1.017 RESID 4 (S): CA 58.820 58.820 61.023 -2.203 RESID 4 (S): CB 63.542 63.542 63.027 0.515 RESID 4 (S): H 8.122 8.122 8.282 -0.160 RESID 5 (D): N 122.233 122.233 120.146 2.087 RESID 5 (D): HA 4.488 4.488 4.414 0.074 RESID 5 (D): C 176.466 176.466 177.941 -1.475 RESID 5 (D): CA 54.862 54.862 56.606 -1.744 RESID 5 (D): CB 40.777 40.777 40.281 0.496 RESID 5 (D): H 8.214 8.214 8.623 -0.409 RESID 6 (K): N 120.565 120.565 120.076 0.489 RESID 6 (K): HA 4.147 4.147 4.027 0.120 RESID 6 (K): C 176.867 176.867 178.499 -1.632 RESID 6 (K): CA 56.538 56.538 59.155 -2.617 RESID 6 (K): CB 33.002 33.002 32.607 0.395 RESID 6 (K): H 7.948 7.948 7.575 0.373 RESID 7 (E): N 121.169 121.169 116.360 4.809 RESID 7 (E): HA 4.119 4.119 4.222 -0.103 RESID 7 (E): C 176.415 176.415 177.385 -0.970 RESID 7 (E): CA 56.647 56.647 57.873 -1.226 RESID 7 (E): CB 29.992 29.992 29.700 0.292 RESID 7 (E): H 8.221 8.221 7.810 0.411 RESID 8 (K): N 121.501 121.501 118.855 2.646 RESID 8 (K): HA 4.186 4.186 4.601 -0.415 RESID 8 (K): C 176.560 176.560 176.209 0.351 RESID 8 (K): CA 56.238 56.238 53.858 2.380 RESID 8 (K): CB 33.082 33.082 31.249 1.833 RESID 8 (K): H 8.075 8.075 7.913 0.162 RESID 9 (E): N 121.688 121.688 120.871 0.817 RESID 9 (E): HA 4.146 4.146 4.204 -0.058 RESID 9 (E): C 175.306 175.306 175.801 -0.495 RESID 9 (E): CA 56.554 56.554 56.983 -0.429 RESID 9 (E): CB 30.623 30.623 29.946 0.677 RESID 9 (E): H 8.283 8.283 7.899 0.384 RESID 10 (N): N 124.685 124.685 122.904 1.781 RESID 10 (N): HA 4.337 4.337 4.591 -0.254 RESID 10 (N): C 176.279 176.279 176.444 -0.165 RESID 10 (N): CA 54.753 54.753 53.536 1.217 RESID 10 (N): CB 40.723 40.723 38.841 1.882 RESID 10 (N): H 7.949 7.949 8.273 -0.324 RESID 11 (G): N 114.180 114.180 110.763 3.417 RESID 11 (G): C 174.419 174.419 173.810 0.609 RESID 11 (G): CA 45.527 45.527 44.812 0.715 RESID 11 (G): H 8.212 8.212 8.655 -0.443 RESID 12 (K): N 120.650 120.650 120.771 -0.121 RESID 12 (K): HA 4.186 4.186 4.192 -0.007 RESID 12 (K): C 176.406 176.406 176.417 -0.011 RESID 12 (K): CA 56.265 56.265 55.834 0.431 RESID 12 (K): CB 33.002 33.002 31.124 1.878 RESID 12 (K): H 8.191 8.191 8.281 -0.090 RESID 13 (M): N 120.939 120.939 122.210 -1.271 RESID 13 (M): HA 4.296 4.296 4.423 -0.127 RESID 13 (M): C 176.355 176.355 176.541 -0.186 RESID 13 (M): CA 55.176 55.176 55.894 -0.718 RESID 13 (M): CB 32.875 32.875 32.128 0.747 RESID 13 (M): H 8.201 8.201 8.042 0.159 RESID 14 (G): N 109.158 109.158 110.509 -1.351 RESID 14 (G): C 173.088 173.088 173.894 -0.806 RESID 14 (G): CA 44.885 44.885 44.483 0.402 RESID 14 (G): H 7.737 7.737 8.757 -1.020 RESID 15 (C): N 116.564 116.564 117.537 -0.973 RESID 15 (C): HA 3.886 3.886 4.378 -0.492 RESID 15 (C): C 173.720 173.720 175.159 -1.439 RESID 15 (C): CA 57.742 57.742 56.403 1.339 RESID 15 (C): CB 27.361 27.361 25.532 1.829 RESID 15 (C): H 6.996 6.996 7.222 -0.226 RESID 16 (W): N 118.113 118.113 125.916 -7.803 RESID 16 (W): HA 4.539 4.539 4.660 -0.121 RESID 16 (W): C 177.733 177.733 176.115 1.618 RESID 16 (W): CA 57.032 57.032 55.893 1.139 RESID 16 (W): CB 30.282 30.282 30.556 -0.274 RESID 16 (W): H 6.691 6.691 7.816 -1.125 RESID 17 (S): N 121.782 121.782 114.119 7.663 RESID 17 (S): HA 4.590 4.590 4.731 -0.141 RESID 17 (S): C 175.037 175.037 176.102 -1.065 RESID 17 (S): CA 57.892 57.892 57.429 0.463 RESID 17 (S): CB 64.225 64.225 65.606 -1.381 RESID 17 (S): H 9.164 9.164 8.612 0.552 RESID 18 (I): N 122.378 122.378 124.183 -1.805 RESID 18 (I): HA 3.770 3.770 3.885 -0.115 RESID 18 (I): C 177.541 177.541 178.180 -0.639 RESID 18 (I): CA 65.208 65.208 64.108 1.100 RESID 18 (I): CB 37.488 37.488 37.378 0.110 RESID 18 (I): H 9.017 9.017 8.908 0.109 RESID 19 (E): N 118.734 118.734 118.763 -0.029 RESID 19 (E): HA 4.051 4.051 4.312 -0.261 RESID 19 (E): C 178.923 178.923 178.702 0.221 RESID 19 (E): CA 60.065 60.065 59.020 1.045 RESID 19 (E): CB 28.540 28.540 29.136 -0.596 RESID 19 (E): H 8.838 8.838 8.847 -0.009 RESID 20 (H): N 121.433 121.433 119.692 1.741 RESID 20 (H): HA 4.091 4.091 4.225 -0.134 RESID 20 (H): C 177.234 177.234 177.057 0.177 RESID 20 (H): CA 60.471 60.471 59.333 1.138 RESID 20 (H): CB 31.538 31.538 29.425 2.113 RESID 20 (H): H 8.073 8.073 8.080 -0.007 RESID 21 (V): N 118.624 118.624 118.870 -0.246 RESID 21 (V): HA 3.004 3.004 3.168 -0.164 RESID 21 (V): CA 66.640 66.640 66.596 0.044 RESID 21 (V): CB 31.183 31.183 31.661 -0.478 RESID 21 (V): H 7.716 7.716 7.943 -0.227 RESID 22 (E): N 116.998 116.998 117.145 -0.147 RESID 22 (E): HA 3.626 3.626 3.923 -0.297 RESID 22 (E): C 178.718 178.718 178.496 0.222 RESID 22 (E): CA 59.884 59.884 58.912 0.972 RESID 22 (E): CB 29.859 29.859 29.238 0.621 RESID 22 (E): H 8.585 8.585 7.903 0.682 RESID 23 (Q): N 115.542 115.542 117.398 -1.856 RESID 23 (Q): HA 3.722 3.722 4.154 -0.432 RESID 23 (Q): C 177.763 177.763 177.723 0.040 RESID 23 (Q): CA 57.878 57.878 57.439 0.439 RESID 23 (Q): CB 29.012 29.012 29.205 -0.193 RESID 23 (Q): H 7.515 7.515 7.832 -0.317 RESID 24 (Y): N 112.086 112.086 116.093 -4.007 RESID 24 (Y): HA 4.406 4.406 4.454 -0.048 RESID 24 (Y): C 176.897 176.897 175.466 1.431 RESID 24 (Y): CA 58.520 58.520 57.287 1.233 RESID 24 (Y): CB 39.767 39.767 38.813 0.954 RESID 24 (Y): H 7.797 7.797 7.662 0.135 RESID 25 (L): N 124.285 124.285 121.651 2.634 RESID 25 (L): HA 4.426 4.426 3.988 0.438 RESID 25 (L): C 178.206 178.206 178.046 0.160 RESID 25 (L): CA 57.223 57.223 56.276 0.947 RESID 25 (L): CB 40.655 40.655 41.570 -0.915 RESID 25 (L): H 8.611 8.611 7.774 0.837 RESID 26 (G): N 112.197 112.197 113.654 -1.457 RESID 26 (G): C 174.078 174.078 174.222 -0.144 RESID 26 (G): CA 44.967 44.967 45.069 -0.103 RESID 26 (G): H 8.927 8.927 8.658 0.269 RESID 27 (T): N 111.235 111.235 112.686 -1.451 RESID 27 (T): HA 4.679 4.679 4.674 0.005 RESID 27 (T): C 176.040 176.040 173.598 2.442 RESID 27 (T): CA 60.635 60.635 59.890 0.745 RESID 27 (T): CB 72.509 72.509 71.519 0.990 RESID 27 (T): H 7.642 7.642 7.580 0.062 RESID 28 (D): N 119.211 119.211 119.058 0.153 RESID 28 (D): HA 4.180 4.180 4.588 -0.408 RESID 28 (D): C 177.080 177.080 176.679 0.401 RESID 28 (D): CA 56.882 56.882 55.534 1.348 RESID 28 (D): CB 40.286 40.286 41.004 -0.718 RESID 28 (D): H 8.746 8.746 8.564 0.182 RESID 29 (E): N 116.206 116.206 119.871 -3.665 RESID 29 (E): HA 3.907 3.907 4.386 -0.479 RESID 29 (E): C 176.859 176.859 176.942 -0.083 RESID 29 (E): CA 57.059 57.059 57.099 -0.040 RESID 29 (E): CB 30.048 30.048 31.051 -1.003 RESID 29 (E): H 7.549 7.549 7.717 -0.168 RESID 30 (L): N 117.943 117.943 121.922 -3.979 RESID 30 (L): HA 4.204 4.204 4.783 -0.579 RESID 30 (L): CA 53.214 53.214 51.271 1.943 RESID 30 (L): CB 41.569 41.569 42.998 -1.429 RESID 30 (L): H 6.896 6.896 7.593 -0.697 RESID 31 (P): HA 4.235 4.235 4.742 -0.507 RESID 31 (P): C 177.690 177.690 177.985 -0.295 RESID 31 (P): CA 62.587 62.587 62.446 0.141 RESID 31 (P): CB 32.234 32.234 32.745 -0.511 RESID 32 (K): N 122.003 122.003 123.038 -1.035 RESID 32 (K): HA 3.661 3.661 3.766 -0.105 RESID 32 (K): C 178.650 178.650 178.539 0.111 RESID 32 (K): CA 60.799 60.799 60.540 0.259 RESID 32 (K): CB 32.930 32.930 32.039 0.891 RESID 32 (K): H 9.005 9.005 8.673 0.332 RESID 33 (N): N 112.554 112.554 115.487 -2.933 RESID 33 (N): HA 4.296 4.296 4.414 -0.118 RESID 33 (N): C 177.166 177.166 177.062 0.104 RESID 33 (N): CA 56.227 56.227 56.876 -0.649 RESID 33 (N): CB 38.375 38.375 38.303 0.072 RESID 33 (N): H 9.009 9.009 8.399 0.610 RESID 34 (D): N 119.628 119.628 120.046 -0.418 RESID 34 (D): HA 4.337 4.337 4.534 -0.197 RESID 34 (D): C 178.735 178.735 178.407 0.328 RESID 34 (D): CA 57.332 57.332 56.798 0.534 RESID 34 (D): CB 39.645 39.645 40.896 -1.251 RESID 34 (D): H 7.336 7.336 7.603 -0.267 RESID 35 (L): N 121.739 121.739 121.729 0.010 RESID 35 (L): HA 4.160 4.160 4.193 -0.033 RESID 35 (L): C 177.967 177.967 178.355 -0.388 RESID 35 (L): CA 57.701 57.701 58.251 -0.550 RESID 35 (L): CB 42.251 42.251 41.603 0.648 RESID 35 (L): H 6.746 6.746 7.424 -0.678 RESID 36 (I): N 118.743 118.743 118.097 0.646 RESID 36 (I): HA 3.278 3.278 3.597 -0.319 RESID 36 (I): C 177.319 177.319 178.079 -0.760 RESID 36 (I): CA 66.640 66.640 65.716 0.924 RESID 36 (I): CB 38.389 38.389 37.666 0.723 RESID 36 (I): H 8.091 8.091 7.945 0.146 RESID 37 (T): N 114.997 114.997 116.940 -1.943 RESID 37 (T): HA 3.996 3.996 4.071 -0.075 RESID 37 (T): C 175.733 175.733 176.532 -0.799 RESID 37 (T): CA 66.558 66.558 67.234 -0.675 RESID 37 (T): CB 68.769 68.769 68.749 0.020 RESID 37 (T): H 8.255 8.255 8.100 0.155 RESID 38 (Y): N 120.803 120.803 123.039 -2.236 RESID 38 (Y): HA 3.948 3.948 4.164 -0.216 RESID 38 (Y): C 178.752 178.752 177.276 1.476 RESID 38 (Y): CA 62.614 62.614 62.101 0.513 RESID 38 (Y): CB 38.703 38.703 38.486 0.217 RESID 38 (Y): H 7.643 7.643 8.105 -0.462 RESID 39 (L): N 119.424 119.424 118.685 0.739 RESID 39 (L): HA 3.449 3.449 3.551 -0.102 RESID 39 (L): C 178.172 178.172 179.043 -0.871 RESID 39 (L): CA 58.015 58.015 58.264 -0.249 RESID 39 (L): CB 41.351 41.351 41.652 -0.301 RESID 39 (L): H 8.163 8.163 8.101 0.062 RESID 40 (Q): N 116.368 116.368 116.869 -0.501 RESID 40 (Q): HA 3.955 3.955 4.085 -0.130 RESID 40 (Q): C 178.087 178.087 177.553 0.534 RESID 40 (Q): CA 59.284 59.284 58.208 1.076 RESID 40 (Q): CB 28.167 28.167 28.500 -0.333 RESID 40 (Q): H 8.608 8.608 7.998 0.610 RESID 41 (K): N 115.406 115.406 118.870 -3.464 RESID 41 (K): HA 4.091 4.091 4.176 -0.085 RESID 41 (K): C 177.524 177.524 177.725 -0.201 RESID 41 (K): CA 57.551 57.551 58.245 -0.694 RESID 41 (K): CB 33.230 33.230 32.566 0.664 RESID 41 (K): H 7.745 7.745 7.734 0.011 RESID 42 (N): N 113.618 113.618 115.389 -1.771 RESID 42 (N): HA 4.638 4.638 4.589 0.049 RESID 42 (N): C 173.805 173.805 174.832 -1.027 RESID 42 (N): CA 54.753 54.753 54.707 0.046 RESID 42 (N): CB 41.542 41.542 40.386 1.156 RESID 42 (N): H 7.093 7.093 7.835 -0.742 RESID 43 (A): N 123.067 123.067 122.212 0.855 RESID 43 (A): HA 4.584 4.584 4.330 0.254 RESID 43 (A): C 175.698 175.698 176.271 -0.573 RESID 43 (A): CA 51.095 51.095 51.381 -0.286 RESID 43 (A): CB 21.834 21.834 19.593 2.241 RESID 43 (A): H 8.173 8.173 7.488 0.685 RESID 44 (D): N 117.619 117.619 119.518 -1.899 RESID 44 (D): HA 4.570 4.570 4.656 -0.086 RESID 44 (D): C 175.954 175.954 177.693 -1.739 RESID 44 (D): CA 52.788 52.788 53.945 -1.157 RESID 44 (D): CB 42.415 42.415 42.336 0.079 RESID 44 (D): H 8.144 8.144 8.283 -0.139 RESID 45 (A): N 121.671 121.671 124.521 -2.850 RESID 45 (A): HA 3.968 3.968 4.083 -0.115 RESID 45 (A): C 180.168 180.168 179.179 0.989 RESID 45 (A): CA 55.799 55.799 55.102 0.697 RESID 45 (A): CB 18.504 18.504 18.564 -0.060 RESID 45 (A): H 8.438 8.438 8.628 -0.190 RESID 46 (A): N 120.241 120.241 121.176 -0.935 RESID 46 (A): HA 3.961 3.961 4.184 -0.223 RESID 46 (A): C 180.526 180.526 179.618 0.908 RESID 46 (A): CA 55.299 55.299 54.681 0.619 RESID 46 (A): CB 17.903 17.903 18.127 -0.224 RESID 46 (A): H 8.331 8.331 8.344 -0.013 RESID 47 (F): N 122.948 122.948 119.247 3.701 RESID 47 (F): HA 4.290 4.290 4.236 0.054 RESID 47 (F): C 177.558 177.558 177.315 0.243 RESID 47 (F): CA 61.741 61.741 61.677 0.064 RESID 47 (F): CB 39.194 39.194 39.746 -0.552 RESID 47 (F): H 8.123 8.123 7.998 0.125 RESID 48 (L): N 118.692 118.692 118.459 0.233 RESID 48 (L): HA 3.914 3.914 4.188 -0.274 RESID 48 (L): C 179.435 179.435 179.363 0.072 RESID 48 (L): CA 57.974 57.974 56.974 1.000 RESID 48 (L): CB 40.840 40.840 40.544 0.297 RESID 48 (L): H 8.280 8.280 7.727 0.553 RESID 49 (R): N 117.807 117.807 117.926 -0.119 RESID 49 (R): HA 3.934 3.934 4.090 -0.156 RESID 49 (R): C 180.015 180.015 178.527 1.488 RESID 49 (R): CA 59.502 59.502 59.024 0.478 RESID 49 (R): CB 29.798 29.798 29.956 -0.158 RESID 49 (R): H 8.229 8.229 8.140 0.089 RESID 50 (H): N 121.126 121.126 118.785 2.341 RESID 50 (H): HA 3.886 3.886 4.199 -0.313 RESID 50 (H): C 176.944 176.944 175.908 1.036 RESID 50 (H): CA 59.666 59.666 58.397 1.269 RESID 50 (H): CB 29.968 29.968 30.265 -0.297 RESID 50 (H): H 8.101 8.101 7.629 0.472 RESID 51 (W): N 114.844 114.844 117.253 -2.409 RESID 51 (W): HA 4.105 4.105 4.536 -0.431 RESID 51 (W): C 173.481 173.481 175.385 -1.904 RESID 51 (W): CA 57.046 57.046 56.597 0.449 RESID 51 (W): CB 29.095 29.095 30.119 -1.024 RESID 51 (W): H 7.653 7.653 7.719 -0.066 RESID 52 (K): N 115.576 115.576 115.078 0.498 RESID 52 (K): HA 3.952 3.952 3.901 0.051 RESID 52 (K): C 176.108 176.108 176.201 -0.093 RESID 52 (K): CA 57.223 57.223 57.543 -0.320 RESID 52 (K): CB 28.071 28.071 29.194 -1.123 RESID 52 (K): H 7.511 7.511 8.070 -0.559 RESID 53 (L): N 118.190 118.190 117.066 1.124 RESID 53 (L): HA 4.542 4.542 4.474 0.068 RESID 53 (L): C 175.801 175.801 176.939 -1.138 RESID 53 (L): CA 52.774 52.774 55.034 -2.260 RESID 53 (L): CB 42.784 42.784 41.333 1.452 RESID 53 (L): H 8.737 8.737 8.265 0.472 RESID 54 (T): N 108.341 108.341 113.007 -4.666 RESID 54 (T): HA 4.372 4.372 4.359 0.013 RESID 54 (T): C 174.146 174.146 175.641 -1.495 RESID 54 (T): CA 60.772 60.772 62.453 -1.681 RESID 54 (T): CB 69.970 69.970 69.145 0.825 RESID 54 (T): H 7.110 7.110 7.565 -0.455 RESID 55 (G): N 109.311 109.311 109.541 -0.230 RESID 55 (G): C 173.583 173.583 173.545 0.038 RESID 55 (G): CA 43.985 43.985 44.386 -0.401 RESID 55 (G): H 8.299 8.299 7.629 0.670 RESID 56 (T): N 109.652 109.652 114.466 -4.814 RESID 56 (T): HA 4.222 4.222 4.330 -0.108 RESID 56 (T): CA 61.195 61.195 61.669 -0.474 RESID 56 (T): CB 70.257 70.257 69.950 0.307 RESID 56 (T): H 8.153 8.153 8.130 0.023 RESID 57 (N): HA 4.064 4.064 4.393 -0.329 RESID 57 (N): CA 56.882 56.882 56.192 0.690 RESID 57 (N): CB 37.993 37.993 38.220 -0.227 RESID 58 (K): N 118.130 118.130 121.425 -3.295 RESID 58 (K): HA 3.777 3.777 3.983 -0.206 RESID 58 (K): C 178.377 178.377 178.307 0.070 RESID 58 (K): CA 59.502 59.502 60.016 -0.514 RESID 58 (K): CB 32.425 32.425 32.331 0.094 RESID 58 (K): H 8.315 8.315 7.573 0.742 RESID 59 (S): N 115.440 115.440 115.218 0.222 RESID 59 (S): HA 4.071 4.071 4.278 -0.207 RESID 59 (S): C 176.586 176.586 176.993 -0.407 RESID 59 (S): CA 60.922 60.922 61.246 -0.324 RESID 59 (S): CB 62.942 62.942 63.101 -0.159 RESID 59 (S): H 7.742 7.742 7.724 0.018 RESID 60 (I): N 123.459 123.459 122.510 0.949 RESID 60 (I): HA 3.772 3.772 3.759 0.013 RESID 60 (I): C 177.567 177.567 177.380 0.187 RESID 60 (I): CA 64.751 64.751 65.559 -0.808 RESID 60 (I): CB 38.355 38.355 37.817 0.538 RESID 60 (I): H 8.052 8.052 7.792 0.260 RESID 61 (R): N 116.845 116.845 117.687 -0.842 RESID 61 (R): HA 3.751 3.751 4.209 -0.458 RESID 61 (R): C 177.336 177.336 177.505 -0.169 RESID 61 (R): CA 59.489 59.489 58.325 1.163 RESID 61 (R): CB 30.002 30.002 30.092 -0.090 RESID 61 (R): H 8.151 8.151 7.960 0.191 RESID 62 (K): N 116.070 116.070 117.990 -1.920 RESID 62 (K): HA 4.098 4.098 4.255 -0.157 RESID 62 (K): C 177.592 177.592 177.825 -0.233 RESID 62 (K): CA 57.537 57.537 57.774 -0.237 RESID 62 (K): CB 32.862 32.862 32.454 0.408 RESID 62 (K): H 7.322 7.322 7.750 -0.428 RESID 63 (N): N 115.627 115.627 116.280 -0.653 RESID 63 (N): HA 4.686 4.686 4.726 -0.040 RESID 63 (N): C 175.101 175.101 176.022 -0.921 RESID 63 (N): CA 53.989 53.989 54.544 -0.555 RESID 63 (N): CB 40.231 40.231 40.051 0.180 RESID 63 (N): H 7.837 7.837 8.167 -0.330 RESID 64 (R): N 119.833 119.833 120.719 -0.886 RESID 64 (R): HA 4.871 4.871 4.520 0.351 RESID 64 (R): C 175.046 175.046 175.272 -0.226 RESID 64 (R): CA 53.637 53.637 54.791 -1.154 RESID 64 (R): CB 31.749 31.749 30.891 0.858 RESID 64 (R): H 8.001 8.001 8.088 -0.087 RESID 65 (N): N 120.471 120.471 117.978 2.493 RESID 65 (N): HA 4.697 4.697 4.841 -0.144 RESID 65 (N): CA 51.310 51.310 52.850 -1.540 RESID 65 (N): CB 39.117 39.117 39.789 -0.672 RESID 65 (N): H 8.537 8.537 8.494 0.043 RESID 66 (C): HA 3.852 3.852 4.103 -0.251 RESID 66 (C): C 176.023 176.023 176.621 -0.598 RESID 66 (C): CA 64.784 64.784 62.706 2.078 RESID 66 (C): CB 26.788 26.788 27.374 -0.586 RESID 67 (S): N 115.287 115.287 115.921 -0.634 RESID 67 (S): C 177.532 177.532 176.745 0.787 RESID 67 (S): CB 62.148 62.148 62.637 -0.489 RESID 67 (S): H 8.319 8.319 8.472 -0.153 RESID 68 (Q): N 123.110 123.110 120.264 2.846 RESID 68 (Q): HA 4.153 4.153 4.180 -0.027 RESID 68 (Q): C 178.701 178.701 178.536 0.165 RESID 68 (Q): CA 58.615 58.615 58.231 0.384 RESID 68 (Q): CB 28.262 28.262 28.334 -0.072 RESID 68 (Q): H 8.233 8.233 7.648 0.585 RESID 69 (L): N 119.645 119.645 120.329 -0.684 RESID 69 (L): HA 3.900 3.900 4.041 -0.141 RESID 69 (L): C 178.535 178.535 179.094 -0.559 RESID 69 (L): CA 57.332 57.332 57.746 -0.414 RESID 69 (L): CB 41.965 41.965 41.506 0.459 RESID 69 (L): H 7.721 7.721 7.383 0.338 RESID 70 (I): N 120.437 120.437 120.188 0.249 RESID 70 (I): HA 3.298 3.298 3.562 -0.264 RESID 70 (I): C 177.336 177.336 177.989 -0.653 RESID 70 (I): CA 66.231 66.231 65.941 0.290 RESID 70 (I): CB 37.734 37.734 37.449 0.285 RESID 70 (I): H 8.458 8.458 8.267 0.191 RESID 71 (A): N 121.825 121.825 121.085 0.740 RESID 71 (A): HA 3.879 3.879 3.962 -0.083 RESID 71 (A): C 180.151 180.151 179.112 1.039 RESID 71 (A): CA 55.244 55.244 54.930 0.314 RESID 71 (A): CB 17.849 17.849 17.801 0.048 RESID 71 (A): H 7.632 7.632 7.818 -0.186 RESID 72 (A): N 121.620 121.620 121.904 -0.284 RESID 72 (A): HA 1.924 1.924 2.436 -0.512 RESID 72 (A): C 178.786 178.786 178.833 -0.047 RESID 72 (A): CA 53.879 53.879 54.309 -0.430 RESID 72 (A): CB 17.248 17.248 17.897 -0.649 RESID 72 (A): H 7.266 7.266 7.717 -0.451 RESID 73 (Y): N 119.594 119.594 119.827 -0.233 RESID 73 (Y): HA 4.043 4.043 4.275 -0.232 RESID 73 (Y): C 177.677 177.677 177.868 -0.191 RESID 73 (Y): CA 62.928 62.928 62.241 0.687 RESID 73 (Y): CB 38.989 38.989 38.638 0.351 RESID 73 (Y): H 8.393 8.393 7.969 0.424 RESID 74 (K): N 119.432 119.432 119.522 -0.090 RESID 74 (K): HA 3.654 3.654 3.993 -0.339 RESID 74 (K): C 178.462 178.462 178.356 0.106 RESID 74 (K): CA 60.690 60.690 60.454 0.236 RESID 74 (K): CB 32.548 32.548 32.358 0.191 RESID 74 (K): H 8.848 8.848 8.245 0.603 RESID 75 (D): N 118.658 118.658 119.253 -0.595 RESID 75 (D): HA 4.501 4.501 4.549 -0.048 RESID 75 (D): C 178.569 178.569 178.900 -0.331 RESID 75 (D): CA 57.783 57.783 57.566 0.217 RESID 75 (D): CB 42.743 42.743 41.090 1.653 RESID 75 (D): H 7.609 7.609 8.048 -0.439 RESID 76 (F): N 120.539 120.539 121.150 -0.611 RESID 76 (F): HA 3.725 3.725 4.096 -0.371 RESID 76 (F): C 178.010 178.010 177.328 0.682 RESID 76 (F): CA 61.315 61.315 61.003 0.312 RESID 76 (F): CB 38.857 38.857 38.953 -0.096 RESID 76 (F): H 8.659 8.659 8.022 0.637 RESID 77 (C): N 116.419 116.419 118.692 -2.273 RESID 77 (C): HA 3.640 3.640 3.793 -0.153 RESID 77 (C): C 176.347 176.347 176.533 -0.186 RESID 77 (C): CA 62.983 62.983 61.403 1.580 RESID 77 (C): CB 27.143 27.143 26.958 0.185 RESID 77 (C): H 8.053 8.053 7.965 0.088 RESID 78 (E): N 117.773 117.773 118.778 -1.005 RESID 78 (E): HA 3.957 3.957 4.159 -0.202 RESID 78 (E): C 177.422 177.422 178.256 -0.834 RESID 78 (E): CA 57.701 57.701 58.124 -0.423 RESID 78 (E): CB 29.750 29.750 29.279 0.471 RESID 78 (E): H 7.814 7.814 8.043 -0.229 RESID 79 (H): N 115.747 115.747 117.636 -1.889 RESID 79 (H): HA 4.590 4.590 4.401 0.189 RESID 79 (H): C 175.733 175.733 176.379 -0.646 RESID 79 (H): CA 56.459 56.459 58.083 -1.624 RESID 79 (H): CB 29.600 29.600 30.820 -1.220 RESID 79 (H): H 7.909 7.909 7.884 0.025 RESID 80 (G): N 109.277 109.277 107.094 2.183 RESID 80 (G): C 174.300 174.300 174.260 0.040 RESID 80 (G): CA 45.909 45.909 44.850 1.059 RESID 80 (G): H 8.060 8.060 7.653 0.407 RESID 81 (T): N 113.584 113.584 114.316 -0.732 RESID 81 (T): HA 4.180 4.180 3.876 0.304 RESID 81 (T): C 174.914 174.914 175.933 -1.019 RESID 81 (T): CA 62.177 62.177 62.662 -0.485 RESID 81 (T): CB 69.656 69.656 68.908 0.748 RESID 81 (T): H 7.858 7.858 7.196 0.662 RESID 82 (K): N 123.391 123.391 128.475 -5.084 RESID 82 (K): HA 4.276 4.276 4.335 -0.059 RESID 82 (K): C 176.807 176.807 176.344 0.463 RESID 82 (K): CA 56.227 56.227 56.390 -0.163 RESID 82 (K): CB 32.698 32.698 31.610 1.088 RESID 82 (K): H 8.304 8.304 8.645 -0.341 RESID 83 (S): N 116.632 116.632 115.100 1.532 RESID 83 (S): HA 4.269 4.269 4.261 0.008 RESID 83 (S): C 175.136 175.136 175.396 -0.260 RESID 83 (S): CA 58.670 58.670 59.680 -1.010 RESID 83 (S): CB 63.774 63.774 63.405 0.369 RESID 83 (S): H 8.253 8.253 7.578 0.675 RESID 84 (G): N 110.588 110.588 108.738 1.850 RESID 84 (G): C 174.163 174.163 174.358 -0.195 RESID 84 (G): CA 45.363 45.363 44.604 0.759 RESID 84 (G): H 8.305 8.305 7.954 0.351 RESID 85 (L): N 120.752 120.752 121.487 -0.735 RESID 85 (L): HA 4.208 4.208 4.356 -0.147 RESID 85 (L): C 177.217 177.217 176.668 0.549 RESID 85 (L): CA 55.190 55.190 54.468 0.722 RESID 85 (L): CB 42.306 42.306 39.913 2.393 RESID 85 (L): H 7.957 7.957 8.132 -0.175 RESID 86 (N): N 118.981 118.981 122.507 -3.526 RESID 86 (N): HA 4.563 4.563 4.840 -0.277 RESID 86 (N): C 174.982 174.982 174.423 0.559 RESID 86 (N): CA 53.333 53.333 52.390 0.943 RESID 86 (N): CB 38.594 38.594 38.758 -0.164 RESID 86 (N): H 8.388 8.388 7.989 0.399 RESID 87 (Q): N 120.769 120.769 120.550 0.219 RESID 87 (Q): HA 4.249 4.249 4.322 -0.073 RESID 87 (Q): C 175.323 175.323 175.965 -0.642 RESID 87 (Q): CA 55.626 55.626 56.074 -0.448 RESID 87 (Q): CB 29.695 29.695 27.582 2.113 RESID 87 (Q): H 8.248 8.248 8.351 -0.102 N HA C CA CB H RESID 3 (D): -1.211 0.075 -1.020 -2.150 -0.049 -0.402 RESID 4 (S): 0.555 0.086 -1.017 -2.203 0.515 -0.160 RESID 5 (D): 2.087 0.074 -1.475 -1.744 0.496 -0.409 RESID 6 (K): 0.489 0.120 -1.632 -2.617 0.395 0.373 RESID 7 (E): 4.809 -0.103 -0.970 -1.226 0.292 0.411 RESID 8 (K): 2.646 -0.415 0.351 2.380 1.833 0.162 RESID 9 (E): 0.817 -0.058 -0.495 -0.429 0.677 0.384 RESID 10 (N): 1.781 -0.254 -0.165 1.217 1.882 -0.324 RESID 11 (G): 3.417 ----- 0.609 0.715 ----- -0.443 RESID 12 (K): -0.121 -0.007 -0.011 0.431 1.878 -0.090 RESID 13 (M): -1.271 -0.127 -0.186 -0.718 0.747 0.159 RESID 14 (G): -1.351 ----- -0.806 0.402 ----- -1.020 RESID 15 (C): -0.973 -0.492 -1.439 1.339 1.829 -0.226 RESID 16 (W): -7.803 -0.121 1.618 1.139 -0.274 -1.125 RESID 17 (S): 7.663 -0.141 -1.065 0.463 -1.381 0.552 RESID 18 (I): -1.805 -0.115 -0.639 1.100 0.110 0.109 RESID 19 (E): -0.029 -0.261 0.221 1.045 -0.596 -0.009 RESID 20 (H): 1.741 -0.134 0.177 1.138 2.113 -0.007 RESID 21 (V): -0.246 -0.164 ----- 0.044 -0.478 -0.227 RESID 22 (E): -0.147 -0.297 0.222 0.972 0.621 0.682 RESID 23 (Q): -1.856 -0.432 0.040 0.439 -0.193 -0.317 RESID 24 (Y): -4.007 -0.048 1.431 1.233 0.954 0.135 RESID 25 (L): 2.634 0.438 0.160 0.947 -0.915 0.837 RESID 26 (G): -1.457 ----- -0.144 -0.103 ----- 0.269 RESID 27 (T): -1.451 0.005 2.442 0.745 0.990 0.062 RESID 28 (D): 0.153 -0.408 0.401 1.348 -0.718 0.182 RESID 29 (E): -3.665 -0.479 -0.083 -0.040 -1.003 -0.168 RESID 30 (L): -3.979 -0.579 ----- 1.943 -1.429 -0.697 RESID 31 (P): ----- -0.507 -0.295 0.141 -0.511 ----- RESID 32 (K): -1.035 -0.105 0.111 0.259 0.891 0.332 RESID 33 (N): -2.933 -0.118 0.104 -0.649 0.072 0.610 RESID 34 (D): -0.418 -0.197 0.328 0.534 -1.251 -0.267 RESID 35 (L): 0.010 -0.033 -0.388 -0.550 0.648 -0.678 RESID 36 (I): 0.646 -0.319 -0.760 0.924 0.723 0.146 RESID 37 (T): -1.943 -0.075 -0.799 -0.675 0.020 0.155 RESID 38 (Y): -2.236 -0.216 1.476 0.513 0.217 -0.462 RESID 39 (L): 0.739 -0.102 -0.871 -0.249 -0.301 0.062 RESID 40 (Q): -0.501 -0.130 0.534 1.076 -0.333 0.610 RESID 41 (K): -3.464 -0.085 -0.201 -0.694 0.664 0.011 RESID 42 (N): -1.771 0.049 -1.027 0.046 1.156 -0.742 RESID 43 (A): 0.855 0.254 -0.573 -0.286 2.241 0.685 RESID 44 (D): -1.899 -0.086 -1.739 -1.157 0.079 -0.139 RESID 45 (A): -2.850 -0.115 0.989 0.697 -0.060 -0.190 RESID 46 (A): -0.935 -0.223 0.908 0.619 -0.224 -0.013 RESID 47 (F): 3.701 0.054 0.243 0.064 -0.552 0.125 RESID 48 (L): 0.233 -0.274 0.072 1.000 0.297 0.553 RESID 49 (R): -0.119 -0.156 1.488 0.478 -0.158 0.089 RESID 50 (H): 2.341 -0.313 1.036 1.269 -0.297 0.472 RESID 51 (W): -2.409 -0.431 -1.904 0.449 -1.024 -0.066 RESID 52 (K): 0.498 0.051 -0.093 -0.320 -1.123 -0.559 RESID 53 (L): 1.124 0.068 -1.138 -2.260 1.452 0.472 RESID 54 (T): -4.666 0.013 -1.495 -1.681 0.825 -0.455 RESID 55 (G): -0.230 ----- 0.038 -0.401 ----- 0.670 RESID 56 (T): -4.814 -0.108 ----- -0.474 0.307 0.023 RESID 57 (N): ----- -0.329 ----- 0.690 -0.227 ----- RESID 58 (K): -3.295 -0.206 0.070 -0.514 0.094 0.742 RESID 59 (S): 0.222 -0.207 -0.407 -0.324 -0.159 0.018 RESID 60 (I): 0.949 0.013 0.187 -0.808 0.538 0.260 RESID 61 (R): -0.842 -0.458 -0.169 1.163 -0.090 0.191 RESID 62 (K): -1.920 -0.157 -0.233 -0.237 0.408 -0.428 RESID 63 (N): -0.653 -0.040 -0.921 -0.555 0.180 -0.330 RESID 64 (R): -0.886 0.351 -0.226 -1.154 0.858 -0.087 RESID 65 (N): 2.493 -0.144 ----- -1.540 -0.672 0.043 RESID 66 (C): ----- -0.251 -0.598 2.078 -0.586 ----- RESID 67 (S): -0.634 ----- 0.787 ----- -0.489 -0.153 RESID 68 (Q): 2.846 -0.027 0.165 0.384 -0.072 0.585 RESID 69 (L): -0.684 -0.141 -0.559 -0.414 0.459 0.338 RESID 70 (I): 0.249 -0.264 -0.653 0.290 0.285 0.191 RESID 71 (A): 0.740 -0.083 1.039 0.314 0.048 -0.186 RESID 72 (A): -0.284 -0.512 -0.047 -0.430 -0.649 -0.451 RESID 73 (Y): -0.233 -0.232 -0.191 0.687 0.351 0.424 RESID 74 (K): -0.090 -0.339 0.106 0.236 0.191 0.603 RESID 75 (D): -0.595 -0.048 -0.331 0.217 1.653 -0.439 RESID 76 (F): -0.611 -0.371 0.682 0.312 -0.096 0.637 RESID 77 (C): -2.273 -0.153 -0.186 1.580 0.185 0.088 RESID 78 (E): -1.005 -0.202 -0.834 -0.423 0.471 -0.229 RESID 79 (H): -1.889 0.189 -0.646 -1.624 -1.220 0.025 RESID 80 (G): 2.183 ----- 0.040 1.059 ----- 0.407 RESID 81 (T): -0.732 0.304 -1.019 -0.485 0.748 0.662 RESID 82 (K): -5.084 -0.059 0.463 -0.163 1.088 -0.341 RESID 83 (S): 1.532 0.008 -0.260 -1.010 0.369 0.675 RESID 84 (G): 1.850 ----- -0.195 0.759 ----- 0.351 RESID 85 (L): -0.735 -0.147 0.549 0.722 2.393 -0.175 RESID 86 (N): -3.526 -0.277 0.559 0.943 -0.164 0.399 RESID 87 (Q): 0.219 -0.073 -0.642 -0.448 2.113 -0.102 DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 83 Average Difference: 0.470 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 91 Average Difference: 0.100 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 81 Average Difference: 0.123 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 85 Average Difference: -0.098 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 80 Average Difference: -0.267 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 83 Average Difference: -0.045 +/- 0.421 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 122.173 -0.059 RESID 2 (K): HA 4.229 4.229 4.374 -0.145 RESID 2 (K): C 176.466 176.466 175.667 0.799 RESID 2 (K): CA 56.363 56.363 56.441 -0.078 RESID 2 (K): CB 33.080 33.080 30.729 2.351 RESID 2 (K): H 8.503 8.503 8.311 0.192 RESID 3 (D): N 121.910 121.910 122.447 -0.537 RESID 3 (D): HA 4.447 4.447 4.648 -0.201 RESID 3 (D): C 176.534 176.534 177.604 -1.070 RESID 3 (D): CA 54.971 54.971 55.911 -0.940 RESID 3 (D): CB 40.832 40.832 42.086 -1.254 RESID 3 (D): H 8.282 8.282 8.224 0.058 RESID 4 (S): N 115.202 115.202 115.631 -0.429 RESID 4 (S): HA 4.271 4.271 4.204 0.067 RESID 4 (S): C 174.641 174.641 175.929 -1.288 RESID 4 (S): CA 58.820 58.820 61.890 -3.070 RESID 4 (S): CB 63.542 63.542 62.715 0.827 RESID 4 (S): H 8.122 8.122 8.735 -0.613 RESID 5 (D): N 122.233 122.233 117.887 4.346 RESID 5 (D): HA 4.488 4.488 4.493 -0.005 RESID 5 (D): C 176.466 176.466 176.704 -0.238 RESID 5 (D): CA 54.862 54.862 55.980 -1.118 RESID 5 (D): CB 40.777 40.777 40.295 0.482 RESID 5 (D): H 8.214 8.214 8.535 -0.321 RESID 6 (K): N 120.565 120.565 120.075 0.490 RESID 6 (K): HA 4.147 4.147 4.093 0.054 RESID 6 (K): C 176.867 176.867 179.079 -2.212 RESID 6 (K): CA 56.538 56.538 58.697 -2.159 RESID 6 (K): CB 33.002 33.002 32.676 0.326 RESID 6 (K): H 7.948 7.948 7.416 0.532 RESID 7 (E): N 121.169 121.169 116.963 4.206 RESID 7 (E): HA 4.119 4.119 4.251 -0.132 RESID 7 (E): C 176.415 176.415 177.841 -1.426 RESID 7 (E): CA 56.647 56.647 58.358 -1.712 RESID 7 (E): CB 29.992 29.992 29.693 0.299 RESID 7 (E): H 8.221 8.221 7.678 0.543 RESID 8 (K): N 121.501 121.501 118.444 3.057 RESID 8 (K): HA 4.186 4.186 4.362 -0.176 RESID 8 (K): C 176.560 176.560 175.839 0.721 RESID 8 (K): CA 56.238 56.238 55.193 1.045 RESID 8 (K): CB 33.082 33.082 31.501 1.581 RESID 8 (K): H 8.075 8.075 7.590 0.485 RESID 9 (E): N 121.688 121.688 119.750 1.938 RESID 9 (E): HA 4.146 4.146 4.176 -0.030 RESID 9 (E): C 175.306 175.306 175.997 -0.691 RESID 9 (E): CA 56.554 56.554 56.632 -0.078 RESID 9 (E): CB 30.623 30.623 30.601 0.022 RESID 9 (E): H 8.283 8.283 7.504 0.779 RESID 10 (N): N 124.685 124.685 121.034 3.651 RESID 10 (N): HA 4.337 4.337 4.520 -0.183 RESID 10 (N): C 176.279 176.279 176.125 0.154 RESID 10 (N): CA 54.753 54.753 53.809 0.944 RESID 10 (N): CB 40.723 40.723 38.615 2.108 RESID 10 (N): H 7.949 7.949 8.304 -0.355 RESID 11 (G): N 114.180 114.180 111.689 2.491 RESID 11 (G): C 174.419 174.419 173.761 0.658 RESID 11 (G): CA 45.527 45.527 44.737 0.790 RESID 11 (G): H 8.212 8.212 8.600 -0.388 RESID 12 (K): N 120.650 120.650 121.617 -0.967 RESID 12 (K): HA 4.186 4.186 4.257 -0.071 RESID 12 (K): C 176.406 176.406 176.055 0.351 RESID 12 (K): CA 56.265 56.265 55.977 0.288 RESID 12 (K): CB 33.002 33.002 30.943 2.059 RESID 12 (K): H 8.191 8.191 8.163 0.028 RESID 13 (M): N 120.939 120.939 121.432 -0.493 RESID 13 (M): HA 4.296 4.296 4.550 -0.254 RESID 13 (M): C 176.355 176.355 177.613 -1.258 RESID 13 (M): CA 55.176 55.176 55.602 -0.426 RESID 13 (M): CB 32.875 32.875 33.029 -0.154 RESID 13 (M): H 8.201 8.201 7.998 0.203 RESID 14 (G): N 109.158 109.158 109.627 -0.469 RESID 14 (G): C 173.088 173.088 173.585 -0.497 RESID 14 (G): CA 44.885 44.885 45.159 -0.274 RESID 14 (G): H 7.737 7.737 8.625 -0.888 RESID 15 (C): N 116.564 116.564 119.105 -2.541 RESID 15 (C): HA 3.886 3.886 4.031 -0.145 RESID 15 (C): C 173.720 173.720 175.095 -1.375 RESID 15 (C): CA 57.742 57.742 57.562 0.180 RESID 15 (C): CB 27.361 27.361 25.469 1.892 RESID 15 (C): H 6.996 6.996 8.014 -1.018 RESID 16 (W): N 118.113 118.113 124.139 -6.026 RESID 16 (W): HA 4.539 4.539 4.610 -0.071 RESID 16 (W): C 177.733 177.733 175.907 1.826 RESID 16 (W): CA 57.032 57.032 56.052 0.980 RESID 16 (W): CB 30.282 30.282 29.893 0.389 RESID 16 (W): H 6.691 6.691 7.185 -0.494 RESID 17 (S): N 121.782 121.782 113.694 8.088 RESID 17 (S): HA 4.590 4.590 4.739 -0.149 RESID 17 (S): C 175.037 175.037 176.217 -1.180 RESID 17 (S): CA 57.892 57.892 57.086 0.806 RESID 17 (S): CB 64.225 64.225 65.478 -1.253 RESID 17 (S): H 9.164 9.164 8.579 0.586 RESID 18 (I): N 122.378 122.378 124.158 -1.780 RESID 18 (I): HA 3.770 3.770 3.860 -0.090 RESID 18 (I): C 177.541 177.541 178.191 -0.650 RESID 18 (I): CA 65.208 65.208 64.178 1.030 RESID 18 (I): CB 37.488 37.488 37.398 0.090 RESID 18 (I): H 9.017 9.017 8.889 0.128 RESID 19 (E): N 118.734 118.734 118.881 -0.147 RESID 19 (E): HA 4.051 4.051 4.142 -0.091 RESID 19 (E): C 178.923 178.923 178.777 0.146 RESID 19 (E): CA 60.065 60.065 59.197 0.868 RESID 19 (E): CB 28.540 28.540 29.165 -0.625 RESID 19 (E): H 8.838 8.838 8.843 -0.005 RESID 20 (H): N 121.433 121.433 119.378 2.055 RESID 20 (H): HA 4.091 4.091 4.364 -0.273 RESID 20 (H): C 177.234 177.234 177.193 0.041 RESID 20 (H): CA 60.471 60.471 59.629 0.842 RESID 20 (H): CB 31.538 31.538 29.407 2.131 RESID 20 (H): H 8.073 8.073 8.103 -0.030 RESID 21 (V): N 118.624 118.624 119.755 -1.131 RESID 21 (V): HA 3.004 3.004 3.232 -0.228 RESID 21 (V): CA 66.640 66.640 67.392 -0.752 RESID 21 (V): CB 31.183 31.183 31.595 -0.412 RESID 21 (V): H 7.716 7.716 8.113 -0.397 RESID 22 (E): N 116.998 116.998 117.314 -0.316 RESID 22 (E): HA 3.626 3.626 3.900 -0.274 RESID 22 (E): C 178.718 178.718 178.395 0.323 RESID 22 (E): CA 59.884 59.884 59.078 0.806 RESID 22 (E): CB 29.859 29.859 29.245 0.614 RESID 22 (E): H 8.585 8.585 8.016 0.569 RESID 23 (Q): N 115.542 115.542 116.980 -1.438 RESID 23 (Q): HA 3.722 3.722 4.177 -0.455 RESID 23 (Q): C 177.763 177.763 177.709 0.054 RESID 23 (Q): CA 57.878 57.878 57.194 0.683 RESID 23 (Q): CB 29.012 29.012 29.170 -0.158 RESID 23 (Q): H 7.515 7.515 7.822 -0.307 RESID 24 (Y): N 112.086 112.086 116.874 -4.788 RESID 24 (Y): HA 4.406 4.406 4.399 0.007 RESID 24 (Y): C 176.897 176.897 175.669 1.228 RESID 24 (Y): CA 58.520 58.520 57.824 0.696 RESID 24 (Y): CB 39.767 39.767 38.917 0.850 RESID 24 (Y): H 7.797 7.797 7.724 0.073 RESID 25 (L): N 124.285 124.285 120.870 3.415 RESID 25 (L): HA 4.426 4.426 3.940 0.486 RESID 25 (L): C 178.206 178.206 177.835 0.371 RESID 25 (L): CA 57.223 57.223 56.549 0.674 RESID 25 (L): CB 40.655 40.655 41.449 -0.794 RESID 25 (L): H 8.611 8.611 7.617 0.994 RESID 26 (G): N 112.197 112.197 112.827 -0.630 RESID 26 (G): C 174.078 174.078 174.251 -0.173 RESID 26 (G): CA 44.967 44.967 44.814 0.153 RESID 26 (G): H 8.927 8.927 8.564 0.363 RESID 27 (T): N 111.235 111.235 112.782 -1.547 RESID 27 (T): HA 4.679 4.679 4.516 0.163 RESID 27 (T): C 176.040 176.040 174.335 1.705 RESID 27 (T): CA 60.635 60.635 60.116 0.519 RESID 27 (T): CB 72.509 72.509 70.359 2.150 RESID 27 (T): H 7.642 7.642 7.578 0.064 RESID 28 (D): N 119.211 119.211 119.235 -0.024 RESID 28 (D): HA 4.180 4.180 4.535 -0.355 RESID 28 (D): C 177.080 177.080 177.305 -0.225 RESID 28 (D): CA 56.882 56.882 56.788 0.093 RESID 28 (D): CB 40.286 40.286 40.910 -0.624 RESID 28 (D): H 8.746 8.746 8.652 0.094 RESID 29 (E): N 116.206 116.206 118.673 -2.467 RESID 29 (E): HA 3.907 3.907 4.267 -0.360 RESID 29 (E): C 176.859 176.859 176.560 0.299 RESID 29 (E): CA 57.059 57.059 57.767 -0.708 RESID 29 (E): CB 30.048 30.048 30.919 -0.871 RESID 29 (E): H 7.549 7.549 7.738 -0.189 RESID 30 (L): N 117.943 117.943 120.619 -2.676 RESID 30 (L): HA 4.204 4.204 4.655 -0.451 RESID 30 (L): CA 53.214 53.214 51.496 1.718 RESID 30 (L): CB 41.569 41.569 42.891 -1.322 RESID 30 (L): H 6.896 6.896 7.620 -0.724 RESID 31 (P): HA 4.235 4.235 4.707 -0.472 RESID 31 (P): C 177.690 177.690 177.856 -0.166 RESID 31 (P): CA 62.587 62.587 62.624 -0.037 RESID 31 (P): CB 32.234 32.234 32.425 -0.191 RESID 32 (K): N 122.003 122.003 122.274 -0.271 RESID 32 (K): HA 3.661 3.661 3.783 -0.122 RESID 32 (K): C 178.650 178.650 178.464 0.186 RESID 32 (K): CA 60.799 60.799 60.493 0.306 RESID 32 (K): CB 32.930 32.930 32.148 0.782 RESID 32 (K): H 9.005 9.005 8.637 0.368 RESID 33 (N): N 112.554 112.554 118.171 -5.617 RESID 33 (N): HA 4.296 4.296 4.378 -0.082 RESID 33 (N): C 177.166 177.166 176.805 0.361 RESID 33 (N): CA 56.227 56.227 56.905 -0.678 RESID 33 (N): CB 38.375 38.375 38.040 0.335 RESID 33 (N): H 9.009 9.009 8.583 0.426 RESID 34 (D): N 119.628 119.628 119.011 0.617 RESID 34 (D): HA 4.337 4.337 4.482 -0.145 RESID 34 (D): C 178.735 178.735 178.365 0.370 RESID 34 (D): CA 57.332 57.332 57.704 -0.372 RESID 34 (D): CB 39.645 39.645 40.443 -0.798 RESID 34 (D): H 7.336 7.336 8.236 -0.900 RESID 35 (L): N 121.739 121.739 121.984 -0.245 RESID 35 (L): HA 4.160 4.160 4.289 -0.129 RESID 35 (L): C 177.967 177.967 178.160 -0.193 RESID 35 (L): CA 57.701 57.701 58.045 -0.344 RESID 35 (L): CB 42.251 42.251 41.603 0.648 RESID 35 (L): H 6.746 6.746 7.301 -0.555 RESID 36 (I): N 118.743 118.743 118.573 0.170 RESID 36 (I): HA 3.278 3.278 3.637 -0.359 RESID 36 (I): C 177.319 177.319 178.310 -0.991 RESID 36 (I): CA 66.640 66.640 65.588 1.052 RESID 36 (I): CB 38.389 38.389 37.595 0.794 RESID 36 (I): H 8.091 8.091 8.036 0.055 RESID 37 (T): N 114.997 114.997 116.597 -1.600 RESID 37 (T): HA 3.996 3.996 4.173 -0.177 RESID 37 (T): C 175.733 175.733 176.198 -0.465 RESID 37 (T): CA 66.558 66.558 66.951 -0.393 RESID 37 (T): CB 68.769 68.769 68.862 -0.093 RESID 37 (T): H 8.255 8.255 8.325 -0.070 RESID 38 (Y): N 120.803 120.803 123.696 -2.893 RESID 38 (Y): HA 3.948 3.948 4.156 -0.208 RESID 38 (Y): C 178.752 178.752 177.708 1.044 RESID 38 (Y): CA 62.614 62.614 62.063 0.551 RESID 38 (Y): CB 38.703 38.703 38.374 0.329 RESID 38 (Y): H 7.643 7.643 8.268 -0.625 RESID 39 (L): N 119.424 119.424 119.081 0.343 RESID 39 (L): HA 3.449 3.449 3.573 -0.124 RESID 39 (L): C 178.172 178.172 178.930 -0.758 RESID 39 (L): CA 58.015 58.015 58.326 -0.311 RESID 39 (L): CB 41.351 41.351 41.573 -0.222 RESID 39 (L): H 8.163 8.163 8.182 -0.019 RESID 40 (Q): N 116.368 116.368 116.663 -0.295 RESID 40 (Q): HA 3.955 3.955 4.010 -0.055 RESID 40 (Q): C 178.087 178.087 177.529 0.558 RESID 40 (Q): CA 59.284 59.284 58.184 1.100 RESID 40 (Q): CB 28.167 28.167 28.471 -0.304 RESID 40 (Q): H 8.608 8.608 8.046 0.562 RESID 41 (K): N 115.406 115.406 119.185 -3.779 RESID 41 (K): HA 4.091 4.091 4.074 0.017 RESID 41 (K): C 177.524 177.524 179.125 -1.601 RESID 41 (K): CA 57.551 57.551 58.704 -1.153 RESID 41 (K): CB 33.230 33.230 32.511 0.719 RESID 41 (K): H 7.745 7.745 7.759 -0.014 RESID 42 (N): N 113.618 113.618 116.665 -3.047 RESID 42 (N): HA 4.638 4.638 4.529 0.109 RESID 42 (N): C 173.805 173.805 175.556 -1.751 RESID 42 (N): CA 54.753 54.753 55.039 -0.286 RESID 42 (N): CB 41.542 41.542 39.603 1.939 RESID 42 (N): H 7.093 7.093 7.823 -0.730 RESID 43 (A): N 123.067 123.067 122.965 0.102 RESID 43 (A): HA 4.584 4.584 4.363 0.221 RESID 43 (A): C 175.698 175.698 175.989 -0.291 RESID 43 (A): CA 51.095 51.095 51.231 -0.136 RESID 43 (A): CB 21.834 21.834 19.911 1.923 RESID 43 (A): H 8.173 8.173 7.541 0.632 RESID 44 (D): N 117.619 117.619 120.885 -3.266 RESID 44 (D): HA 4.570 4.570 4.553 0.017 RESID 44 (D): C 175.954 175.954 177.721 -1.767 RESID 44 (D): CA 52.788 52.788 54.695 -1.907 RESID 44 (D): CB 42.415 42.415 42.233 0.181 RESID 44 (D): H 8.144 8.144 8.248 -0.104 RESID 45 (A): N 121.671 121.671 124.437 -2.766 RESID 45 (A): HA 3.968 3.968 3.994 -0.026 RESID 45 (A): C 180.168 180.168 179.241 0.927 RESID 45 (A): CA 55.799 55.799 55.245 0.554 RESID 45 (A): CB 18.504 18.504 18.667 -0.163 RESID 45 (A): H 8.438 8.438 8.841 -0.403 RESID 46 (A): N 120.241 120.241 121.422 -1.181 RESID 46 (A): HA 3.961 3.961 4.188 -0.227 RESID 46 (A): C 180.526 180.526 179.625 0.901 RESID 46 (A): CA 55.299 55.299 54.713 0.586 RESID 46 (A): CB 17.903 17.903 18.129 -0.226 RESID 46 (A): H 8.331 8.331 8.360 -0.029 RESID 47 (F): N 122.948 122.948 118.801 4.147 RESID 47 (F): HA 4.290 4.290 4.235 0.055 RESID 47 (F): C 177.558 177.558 177.032 0.526 RESID 47 (F): CA 61.741 61.741 61.713 0.028 RESID 47 (F): CB 39.194 39.194 39.667 -0.473 RESID 47 (F): H 8.123 8.123 8.061 0.062 RESID 48 (L): N 118.692 118.692 119.034 -0.342 RESID 48 (L): HA 3.914 3.914 4.204 -0.290 RESID 48 (L): C 179.435 179.435 179.302 0.133 RESID 48 (L): CA 57.974 57.974 57.392 0.582 RESID 48 (L): CB 40.840 40.840 40.818 0.022 RESID 48 (L): H 8.280 8.280 7.592 0.688 RESID 49 (R): N 117.807 117.807 118.316 -0.509 RESID 49 (R): HA 3.934 3.934 3.989 -0.055 RESID 49 (R): C 180.015 180.015 178.421 1.594 RESID 49 (R): CA 59.502 59.502 59.622 -0.120 RESID 49 (R): CB 29.798 29.798 29.911 -0.113 RESID 49 (R): H 8.229 8.229 8.255 -0.026 RESID 50 (H): N 121.126 121.126 120.774 0.352 RESID 50 (H): HA 3.886 3.886 4.142 -0.256 RESID 50 (H): C 176.944 176.944 177.138 -0.194 RESID 50 (H): CA 59.666 59.666 59.776 -0.111 RESID 50 (H): CB 29.968 29.968 29.910 0.058 RESID 50 (H): H 8.101 8.101 7.863 0.238 RESID 51 (W): N 114.844 114.844 117.596 -2.752 RESID 51 (W): HA 4.105 4.105 4.646 -0.541 RESID 51 (W): C 173.481 173.481 175.675 -2.194 RESID 51 (W): CA 57.046 57.046 57.653 -0.606 RESID 51 (W): CB 29.095 29.095 29.591 -0.496 RESID 51 (W): H 7.653 7.653 7.843 -0.190 RESID 52 (K): N 115.576 115.576 113.807 1.769 RESID 52 (K): HA 3.952 3.952 3.930 0.022 RESID 52 (K): C 176.108 176.108 176.439 -0.331 RESID 52 (K): CA 57.223 57.223 57.394 -0.171 RESID 52 (K): CB 28.071 28.071 29.396 -1.325 RESID 52 (K): H 7.511 7.511 7.928 -0.417 RESID 53 (L): N 118.190 118.190 117.321 0.869 RESID 53 (L): HA 4.542 4.542 4.405 0.137 RESID 53 (L): C 175.801 175.801 176.976 -1.175 RESID 53 (L): CA 52.774 52.774 55.106 -2.332 RESID 53 (L): CB 42.784 42.784 41.296 1.488 RESID 53 (L): H 8.737 8.737 8.376 0.361 RESID 54 (T): N 108.341 108.341 113.329 -4.988 RESID 54 (T): HA 4.372 4.372 4.311 0.061 RESID 54 (T): C 174.146 174.146 175.849 -1.703 RESID 54 (T): CA 60.772 60.772 63.420 -2.648 RESID 54 (T): CB 69.970 69.970 69.173 0.797 RESID 54 (T): H 7.110 7.110 7.574 -0.464 RESID 55 (G): N 109.311 109.311 109.000 0.311 RESID 55 (G): C 173.583 173.583 173.958 -0.375 RESID 55 (G): CA 43.985 43.985 44.341 -0.356 RESID 55 (G): H 8.299 8.299 7.549 0.750 RESID 56 (T): N 109.652 109.652 114.844 -5.192 RESID 56 (T): HA 4.222 4.222 4.358 -0.136 RESID 56 (T): CA 61.195 61.195 61.771 -0.576 RESID 56 (T): CB 70.257 70.257 69.828 0.429 RESID 56 (T): H 8.153 8.153 8.102 0.051 RESID 57 (N): HA 4.064 4.064 4.401 -0.337 RESID 57 (N): CA 56.882 56.882 56.494 0.388 RESID 57 (N): CB 37.993 37.993 38.225 -0.232 RESID 58 (K): N 118.130 118.130 120.319 -2.189 RESID 58 (K): HA 3.777 3.777 4.000 -0.223 RESID 58 (K): C 178.377 178.377 178.464 -0.087 RESID 58 (K): CA 59.502 59.502 60.050 -0.548 RESID 58 (K): CB 32.425 32.425 32.358 0.067 RESID 58 (K): H 8.315 8.315 7.562 0.753 RESID 59 (S): N 115.440 115.440 115.207 0.233 RESID 59 (S): HA 4.071 4.071 4.245 -0.174 RESID 59 (S): C 176.586 176.586 176.831 -0.245 RESID 59 (S): CA 60.922 60.922 61.027 -0.105 RESID 59 (S): CB 62.942 62.942 62.511 0.431 RESID 59 (S): H 7.742 7.742 7.733 0.009 RESID 60 (I): N 123.459 123.459 121.864 1.595 RESID 60 (I): HA 3.772 3.772 3.669 0.103 RESID 60 (I): C 177.567 177.567 177.713 -0.146 RESID 60 (I): CA 64.751 64.751 65.399 -0.648 RESID 60 (I): CB 38.355 38.355 37.782 0.573 RESID 60 (I): H 8.052 8.052 7.998 0.054 RESID 61 (R): N 116.845 116.845 118.277 -1.432 RESID 61 (R): HA 3.751 3.751 4.273 -0.522 RESID 61 (R): C 177.336 177.336 178.217 -0.881 RESID 61 (R): CA 59.489 59.489 58.648 0.841 RESID 61 (R): CB 30.002 30.002 29.940 0.062 RESID 61 (R): H 8.151 8.151 8.016 0.135 RESID 62 (K): N 116.070 116.070 118.683 -2.613 RESID 62 (K): HA 4.098 4.098 4.225 -0.127 RESID 62 (K): C 177.592 177.592 178.305 -0.713 RESID 62 (K): CA 57.537 57.537 57.584 -0.048 RESID 62 (K): CB 32.862 32.862 32.045 0.817 RESID 62 (K): H 7.322 7.322 7.646 -0.324 RESID 63 (N): N 115.627 115.627 115.600 0.027 RESID 63 (N): HA 4.686 4.686 4.724 -0.038 RESID 63 (N): C 175.101 175.101 175.399 -0.298 RESID 63 (N): CA 53.989 53.989 54.190 -0.201 RESID 63 (N): CB 40.231 40.231 39.841 0.390 RESID 63 (N): H 7.837 7.837 7.888 -0.051 RESID 64 (R): N 119.833 119.833 119.806 0.027 RESID 64 (R): HA 4.871 4.871 4.663 0.208 RESID 64 (R): C 175.046 175.046 174.522 0.524 RESID 64 (R): CA 53.637 53.637 53.916 -0.279 RESID 64 (R): CB 31.749 31.749 30.886 0.863 RESID 64 (R): H 8.001 8.001 8.166 -0.165 RESID 65 (N): N 120.471 120.471 120.676 -0.205 RESID 65 (N): HA 4.697 4.697 4.745 -0.048 RESID 65 (N): CA 51.310 51.310 52.762 -1.452 RESID 65 (N): CB 39.117 39.117 39.817 -0.700 RESID 65 (N): H 8.537 8.537 8.697 -0.160 RESID 66 (C): HA 3.852 3.852 4.034 -0.182 RESID 66 (C): C 176.023 176.023 176.814 -0.791 RESID 66 (C): CA 64.784 64.784 61.769 3.015 RESID 66 (C): CB 26.788 26.788 27.207 -0.419 RESID 67 (S): N 115.287 115.287 116.701 -1.414 RESID 67 (S): C 177.532 177.532 177.041 0.491 RESID 67 (S): CB 62.148 62.148 62.594 -0.446 RESID 67 (S): H 8.319 8.319 8.355 -0.036 RESID 68 (Q): N 123.110 123.110 119.669 3.441 RESID 68 (Q): HA 4.153 4.153 4.241 -0.088 RESID 68 (Q): C 178.701 178.701 178.459 0.242 RESID 68 (Q): CA 58.615 58.615 58.464 0.151 RESID 68 (Q): CB 28.262 28.262 28.616 -0.354 RESID 68 (Q): H 8.233 8.233 7.704 0.529 RESID 69 (L): N 119.645 119.645 120.704 -1.059 RESID 69 (L): HA 3.900 3.900 4.084 -0.184 RESID 69 (L): C 178.535 178.535 179.021 -0.486 RESID 69 (L): CA 57.332 57.332 57.493 -0.161 RESID 69 (L): CB 41.965 41.965 41.608 0.357 RESID 69 (L): H 7.721 7.721 7.625 0.096 RESID 70 (I): N 120.437 120.437 120.491 -0.054 RESID 70 (I): HA 3.298 3.298 3.585 -0.287 RESID 70 (I): C 177.336 177.336 177.836 -0.500 RESID 70 (I): CA 66.231 66.231 65.980 0.251 RESID 70 (I): CB 37.734 37.734 37.390 0.344 RESID 70 (I): H 8.458 8.458 8.422 0.036 RESID 71 (A): N 121.825 121.825 121.698 0.127 RESID 71 (A): HA 3.879 3.879 3.944 -0.065 RESID 71 (A): C 180.151 180.151 179.118 1.033 RESID 71 (A): CA 55.244 55.244 55.241 0.003 RESID 71 (A): CB 17.849 17.849 17.880 -0.030 RESID 71 (A): H 7.632 7.632 7.904 -0.272 RESID 72 (A): N 121.620 121.620 120.992 0.628 RESID 72 (A): HA 1.924 1.924 2.598 -0.674 RESID 72 (A): C 178.786 178.786 178.901 -0.115 RESID 72 (A): CA 53.879 53.879 54.301 -0.422 RESID 72 (A): CB 17.248 17.248 17.913 -0.665 RESID 72 (A): H 7.266 7.266 7.671 -0.405 RESID 73 (Y): N 119.594 119.594 119.542 0.052 RESID 73 (Y): HA 4.043 4.043 4.234 -0.191 RESID 73 (Y): C 177.677 177.677 177.875 -0.198 RESID 73 (Y): CA 62.928 62.928 62.203 0.725 RESID 73 (Y): CB 38.989 38.989 38.708 0.281 RESID 73 (Y): H 8.393 8.393 8.036 0.357 RESID 74 (K): N 119.432 119.432 119.050 0.382 RESID 74 (K): HA 3.654 3.654 3.890 -0.236 RESID 74 (K): C 178.462 178.462 178.512 -0.050 RESID 74 (K): CA 60.690 60.690 60.586 0.104 RESID 74 (K): CB 32.548 32.548 32.212 0.336 RESID 74 (K): H 8.848 8.848 8.132 0.716 RESID 75 (D): N 118.658 118.658 118.908 -0.250 RESID 75 (D): HA 4.501 4.501 4.515 -0.014 RESID 75 (D): C 178.569 178.569 178.848 -0.279 RESID 75 (D): CA 57.783 57.783 57.522 0.261 RESID 75 (D): CB 42.743 42.743 41.047 1.696 RESID 75 (D): H 7.609 7.609 8.108 -0.499 RESID 76 (F): N 120.539 120.539 120.673 -0.134 RESID 76 (F): HA 3.725 3.725 4.100 -0.375 RESID 76 (F): C 178.010 178.010 177.142 0.868 RESID 76 (F): CA 61.315 61.315 60.725 0.590 RESID 76 (F): CB 38.857 38.857 38.994 -0.137 RESID 76 (F): H 8.659 8.659 8.060 0.599 RESID 77 (C): N 116.419 116.419 118.400 -1.981 RESID 77 (C): HA 3.640 3.640 3.791 -0.151 RESID 77 (C): C 176.347 176.347 176.653 -0.306 RESID 77 (C): CA 62.983 62.983 61.042 1.941 RESID 77 (C): CB 27.143 27.143 26.772 0.371 RESID 77 (C): H 8.053 8.053 7.999 0.054 RESID 78 (E): N 117.773 117.773 118.789 -1.016 RESID 78 (E): HA 3.957 3.957 4.169 -0.212 RESID 78 (E): C 177.422 177.422 178.379 -0.957 RESID 78 (E): CA 57.701 57.701 57.928 -0.227 RESID 78 (E): CB 29.750 29.750 29.399 0.351 RESID 78 (E): H 7.814 7.814 8.306 -0.492 RESID 79 (H): N 115.747 115.747 118.649 -2.902 RESID 79 (H): HA 4.590 4.590 4.305 0.285 RESID 79 (H): C 175.733 175.733 176.344 -0.611 RESID 79 (H): CA 56.459 56.459 57.875 -1.416 RESID 79 (H): CB 29.600 29.600 30.522 -0.922 RESID 79 (H): H 7.909 7.909 7.868 0.041 RESID 80 (G): N 109.277 109.277 108.720 0.557 RESID 80 (G): C 174.300 174.300 174.707 -0.407 RESID 80 (G): CA 45.909 45.909 45.178 0.731 RESID 80 (G): H 8.060 8.060 7.650 0.410 RESID 81 (T): N 113.584 113.584 114.172 -0.588 RESID 81 (T): HA 4.180 4.180 3.999 0.181 RESID 81 (T): C 174.914 174.914 174.961 -0.047 RESID 81 (T): CA 62.177 62.177 63.116 -0.939 RESID 81 (T): CB 69.656 69.656 69.163 0.493 RESID 81 (T): H 7.858 7.858 7.221 0.637 RESID 82 (K): N 123.391 123.391 127.608 -4.217 RESID 82 (K): HA 4.276 4.276 4.409 -0.133 RESID 82 (K): C 176.807 176.807 176.718 0.089 RESID 82 (K): CA 56.227 56.227 55.152 1.075 RESID 82 (K): CB 32.698 32.698 31.257 1.441 RESID 82 (K): H 8.304 8.304 8.640 -0.336 RESID 83 (S): N 116.632 116.632 116.410 0.222 RESID 83 (S): HA 4.269 4.269 4.346 -0.077 RESID 83 (S): C 175.136 175.136 175.004 0.132 RESID 83 (S): CA 58.670 58.670 58.182 0.487 RESID 83 (S): CB 63.774 63.774 61.742 2.032 RESID 83 (S): H 8.253 8.253 7.619 0.634 RESID 84 (G): N 110.588 110.588 110.702 -0.114 RESID 84 (G): C 174.163 174.163 174.253 -0.090 RESID 84 (G): CA 45.363 45.363 45.727 -0.364 RESID 84 (G): H 8.305 8.305 7.940 0.365 RESID 85 (L): N 120.752 120.752 123.457 -2.705 RESID 85 (L): HA 4.208 4.208 4.166 0.042 RESID 85 (L): C 177.217 177.217 176.055 1.162 RESID 85 (L): CA 55.190 55.190 54.852 0.338 RESID 85 (L): CB 42.306 42.306 40.684 1.622 RESID 85 (L): H 7.957 7.957 7.787 0.170 RESID 86 (N): N 118.981 118.981 124.217 -5.236 RESID 86 (N): HA 4.563 4.563 4.860 -0.297 RESID 86 (N): C 174.982 174.982 174.626 0.356 RESID 86 (N): CA 53.333 53.333 52.232 1.101 RESID 86 (N): CB 38.594 38.594 38.635 -0.041 RESID 86 (N): H 8.388 8.388 8.233 0.155 RESID 87 (Q): N 120.769 120.769 122.977 -2.208 RESID 87 (Q): HA 4.249 4.249 4.365 -0.116 RESID 87 (Q): C 175.323 175.323 176.942 -1.619 RESID 87 (Q): CA 55.626 55.626 56.121 -0.495 RESID 87 (Q): CB 29.695 29.695 29.192 0.503 RESID 87 (Q): H 8.248 8.248 8.480 -0.232 N HA C CA CB H RESID 3 (D): -0.537 -0.201 -1.070 -0.940 -1.254 0.058 RESID 4 (S): -0.429 0.067 -1.288 -3.070 0.827 -0.613 RESID 5 (D): 4.346 -0.005 -0.238 -1.118 0.482 -0.321 RESID 6 (K): 0.490 0.054 -2.212 -2.159 0.326 0.532 RESID 7 (E): 4.206 -0.132 -1.426 -1.712 0.299 0.543 RESID 8 (K): 3.057 -0.176 0.721 1.045 1.581 0.485 RESID 9 (E): 1.938 -0.030 -0.691 -0.078 0.022 0.779 RESID 10 (N): 3.651 -0.183 0.154 0.944 2.108 -0.355 RESID 11 (G): 2.491 ----- 0.658 0.790 ----- -0.388 RESID 12 (K): -0.967 -0.071 0.351 0.288 2.059 0.028 RESID 13 (M): -0.493 -0.254 -1.258 -0.426 -0.154 0.203 RESID 14 (G): -0.469 ----- -0.497 -0.274 ----- -0.888 RESID 15 (C): -2.541 -0.145 -1.375 0.180 1.892 -1.018 RESID 16 (W): -6.026 -0.071 1.826 0.980 0.389 -0.494 RESID 17 (S): 8.088 -0.149 -1.180 0.806 -1.253 0.586 RESID 18 (I): -1.780 -0.090 -0.650 1.030 0.090 0.128 RESID 19 (E): -0.147 -0.091 0.146 0.868 -0.625 -0.005 RESID 20 (H): 2.055 -0.273 0.041 0.842 2.131 -0.030 RESID 21 (V): -1.131 -0.228 ----- -0.752 -0.412 -0.397 RESID 22 (E): -0.316 -0.274 0.323 0.806 0.614 0.569 RESID 23 (Q): -1.438 -0.455 0.054 0.683 -0.158 -0.307 RESID 24 (Y): -4.788 0.007 1.228 0.696 0.850 0.073 RESID 25 (L): 3.415 0.486 0.371 0.674 -0.794 0.994 RESID 26 (G): -0.630 ----- -0.173 0.153 ----- 0.363 RESID 27 (T): -1.547 0.163 1.705 0.519 2.150 0.064 RESID 28 (D): -0.024 -0.355 -0.225 0.093 -0.624 0.094 RESID 29 (E): -2.467 -0.360 0.299 -0.708 -0.871 -0.189 RESID 30 (L): -2.676 -0.451 ----- 1.718 -1.322 -0.724 RESID 31 (P): ----- -0.472 -0.166 -0.037 -0.191 ----- RESID 32 (K): -0.271 -0.122 0.186 0.306 0.782 0.368 RESID 33 (N): -5.617 -0.082 0.361 -0.678 0.335 0.426 RESID 34 (D): 0.617 -0.145 0.370 -0.372 -0.798 -0.900 RESID 35 (L): -0.245 -0.129 -0.193 -0.344 0.648 -0.555 RESID 36 (I): 0.170 -0.359 -0.991 1.052 0.794 0.055 RESID 37 (T): -1.600 -0.177 -0.465 -0.393 -0.093 -0.070 RESID 38 (Y): -2.893 -0.208 1.044 0.551 0.329 -0.625 RESID 39 (L): 0.343 -0.124 -0.758 -0.311 -0.222 -0.019 RESID 40 (Q): -0.295 -0.055 0.558 1.100 -0.304 0.562 RESID 41 (K): -3.779 0.017 -1.601 -1.153 0.719 -0.014 RESID 42 (N): -3.047 0.109 -1.751 -0.286 1.939 -0.730 RESID 43 (A): 0.102 0.221 -0.291 -0.136 1.923 0.632 RESID 44 (D): -3.266 0.017 -1.767 -1.907 0.181 -0.104 RESID 45 (A): -2.766 -0.026 0.927 0.554 -0.163 -0.403 RESID 46 (A): -1.181 -0.227 0.901 0.586 -0.226 -0.029 RESID 47 (F): 4.147 0.055 0.526 0.028 -0.473 0.062 RESID 48 (L): -0.342 -0.290 0.133 0.582 0.022 0.688 RESID 49 (R): -0.509 -0.055 1.594 -0.120 -0.113 -0.026 RESID 50 (H): 0.352 -0.256 -0.194 -0.111 0.058 0.238 RESID 51 (W): -2.752 -0.541 -2.194 -0.606 -0.496 -0.190 RESID 52 (K): 1.769 0.022 -0.331 -0.171 -1.325 -0.417 RESID 53 (L): 0.869 0.137 -1.175 -2.332 1.488 0.361 RESID 54 (T): -4.988 0.061 -1.703 -2.648 0.797 -0.464 RESID 55 (G): 0.311 ----- -0.375 -0.356 ----- 0.750 RESID 56 (T): -5.192 -0.136 ----- -0.576 0.429 0.051 RESID 57 (N): ----- -0.337 ----- 0.388 -0.232 ----- RESID 58 (K): -2.189 -0.223 -0.087 -0.548 0.067 0.753 RESID 59 (S): 0.233 -0.174 -0.245 -0.105 0.431 0.009 RESID 60 (I): 1.595 0.103 -0.146 -0.648 0.573 0.054 RESID 61 (R): -1.432 -0.522 -0.881 0.841 0.062 0.135 RESID 62 (K): -2.613 -0.127 -0.713 -0.048 0.817 -0.324 RESID 63 (N): 0.027 -0.038 -0.298 -0.201 0.390 -0.051 RESID 64 (R): 0.027 0.208 0.524 -0.279 0.863 -0.165 RESID 65 (N): -0.205 -0.048 ----- -1.452 -0.700 -0.160 RESID 66 (C): ----- -0.182 -0.791 3.015 -0.419 ----- RESID 67 (S): -1.414 ----- 0.491 ----- -0.446 -0.036 RESID 68 (Q): 3.441 -0.088 0.242 0.151 -0.354 0.529 RESID 69 (L): -1.059 -0.184 -0.486 -0.161 0.357 0.096 RESID 70 (I): -0.054 -0.287 -0.500 0.251 0.344 0.036 RESID 71 (A): 0.127 -0.065 1.033 0.003 -0.030 -0.272 RESID 72 (A): 0.628 -0.674 -0.115 -0.422 -0.665 -0.405 RESID 73 (Y): 0.052 -0.191 -0.198 0.725 0.281 0.357 RESID 74 (K): 0.382 -0.236 -0.050 0.104 0.336 0.716 RESID 75 (D): -0.250 -0.014 -0.279 0.261 1.696 -0.499 RESID 76 (F): -0.134 -0.375 0.868 0.590 -0.137 0.599 RESID 77 (C): -1.981 -0.151 -0.306 1.941 0.371 0.054 RESID 78 (E): -1.016 -0.212 -0.957 -0.227 0.351 -0.492 RESID 79 (H): -2.902 0.285 -0.611 -1.416 -0.922 0.041 RESID 80 (G): 0.557 ----- -0.407 0.731 ----- 0.410 RESID 81 (T): -0.588 0.181 -0.047 -0.939 0.493 0.637 RESID 82 (K): -4.217 -0.133 0.089 1.075 1.441 -0.336 RESID 83 (S): 0.222 -0.077 0.132 0.487 2.032 0.634 RESID 84 (G): -0.114 ----- -0.090 -0.364 ----- 0.365 RESID 85 (L): -2.705 0.042 1.162 0.338 1.622 0.170 RESID 86 (N): -5.236 -0.297 0.356 1.101 -0.041 0.155 RESID 87 (Q): -2.208 -0.116 -1.619 -0.495 0.503 -0.232 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 83 Average Difference: 0.576 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 91 Average Difference: 0.083 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 81 Average Difference: 0.184 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 85 Average Difference: 0.015 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 80 Average Difference: -0.323 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 83 Average Difference: -0.029 +/- 0.440 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 124.200 -2.086 RESID 2 (K): HA 4.229 4.229 4.621 -0.392 RESID 2 (K): C 176.466 176.466 174.945 1.521 RESID 2 (K): CA 56.363 56.363 56.297 0.066 RESID 2 (K): CB 33.080 33.080 32.671 0.409 RESID 2 (K): H 8.503 8.503 8.516 -0.013 RESID 3 (D): N 121.910 121.910 124.597 -2.687 RESID 3 (D): HA 4.447 4.447 4.666 -0.219 RESID 3 (D): C 176.534 176.534 177.159 -0.625 RESID 3 (D): CA 54.971 54.971 55.306 -0.335 RESID 3 (D): CB 40.832 40.832 41.486 -0.653 RESID 3 (D): H 8.282 8.282 8.847 -0.565 RESID 4 (S): N 115.202 115.202 116.649 -1.447 RESID 4 (S): HA 4.271 4.271 4.263 0.008 RESID 4 (S): C 174.641 174.641 175.470 -0.829 RESID 4 (S): CA 58.820 58.820 60.362 -1.542 RESID 4 (S): CB 63.542 63.542 62.815 0.727 RESID 4 (S): H 8.122 8.122 8.614 -0.492 RESID 5 (D): N 122.233 122.233 122.399 -0.166 RESID 5 (D): HA 4.488 4.488 4.582 -0.094 RESID 5 (D): C 176.466 176.466 177.864 -1.398 RESID 5 (D): CA 54.862 54.862 56.927 -2.065 RESID 5 (D): CB 40.777 40.777 40.277 0.500 RESID 5 (D): H 8.214 8.214 8.509 -0.295 RESID 6 (K): N 120.565 120.565 117.684 2.881 RESID 6 (K): HA 4.147 4.147 4.055 0.092 RESID 6 (K): C 176.867 176.867 178.059 -1.192 RESID 6 (K): CA 56.538 56.538 58.479 -1.941 RESID 6 (K): CB 33.002 33.002 32.410 0.592 RESID 6 (K): H 7.948 7.948 7.489 0.459 RESID 7 (E): N 121.169 121.169 115.284 5.885 RESID 7 (E): HA 4.119 4.119 4.447 -0.328 RESID 7 (E): C 176.415 176.415 175.267 1.148 RESID 7 (E): CA 56.647 56.647 55.917 0.730 RESID 7 (E): CB 29.992 29.992 31.178 -1.186 RESID 7 (E): H 8.221 8.221 7.799 0.422 RESID 8 (K): N 121.501 121.501 120.977 0.524 RESID 8 (K): HA 4.186 4.186 4.589 -0.403 RESID 8 (K): C 176.560 176.560 174.923 1.637 RESID 8 (K): CA 56.238 56.238 55.197 1.041 RESID 8 (K): CB 33.082 33.082 33.185 -0.103 RESID 8 (K): H 8.075 8.075 7.412 0.663 RESID 9 (E): N 121.688 121.688 124.772 -3.084 RESID 9 (E): HA 4.146 4.146 4.190 -0.044 RESID 9 (E): C 175.306 175.306 175.779 -0.473 RESID 9 (E): CA 56.554 56.554 56.677 -0.123 RESID 9 (E): CB 30.623 30.623 30.211 0.412 RESID 9 (E): H 8.283 8.283 8.306 -0.023 RESID 10 (N): N 124.685 124.685 122.324 2.361 RESID 10 (N): HA 4.337 4.337 4.756 -0.419 RESID 10 (N): C 176.279 176.279 175.478 0.801 RESID 10 (N): CA 54.753 54.753 53.505 1.248 RESID 10 (N): CB 40.723 40.723 39.340 1.383 RESID 10 (N): H 7.949 7.949 8.467 -0.518 RESID 11 (G): N 114.180 114.180 108.032 6.148 RESID 11 (G): C 174.419 174.419 174.088 0.331 RESID 11 (G): CA 45.527 45.527 44.743 0.784 RESID 11 (G): H 8.212 8.212 8.451 -0.239 RESID 12 (K): N 120.650 120.650 120.436 0.214 RESID 12 (K): HA 4.186 4.186 4.197 -0.011 RESID 12 (K): C 176.406 176.406 176.233 0.173 RESID 12 (K): CA 56.265 56.265 56.526 -0.261 RESID 12 (K): CB 33.002 33.002 31.381 1.621 RESID 12 (K): H 8.191 8.191 8.369 -0.178 RESID 13 (M): N 120.939 120.939 120.406 0.533 RESID 13 (M): HA 4.296 4.296 4.715 -0.419 RESID 13 (M): C 176.355 176.355 175.630 0.725 RESID 13 (M): CA 55.176 55.176 54.632 0.544 RESID 13 (M): CB 32.875 32.875 34.721 -1.846 RESID 13 (M): H 8.201 8.201 7.931 0.270 RESID 14 (G): N 109.158 109.158 108.575 0.583 RESID 14 (G): C 173.088 173.088 173.568 -0.480 RESID 14 (G): CA 44.885 44.885 45.161 -0.276 RESID 14 (G): H 7.737 7.737 8.616 -0.879 RESID 15 (C): N 116.564 116.564 117.021 -0.457 RESID 15 (C): HA 3.886 3.886 4.402 -0.516 RESID 15 (C): C 173.720 173.720 174.653 -0.933 RESID 15 (C): CA 57.742 57.742 55.655 2.087 RESID 15 (C): CB 27.361 27.361 26.054 1.307 RESID 15 (C): H 6.996 6.996 7.540 -0.544 RESID 16 (W): N 118.113 118.113 123.262 -5.149 RESID 16 (W): HA 4.539 4.539 4.622 -0.083 RESID 16 (W): C 177.733 177.733 176.439 1.294 RESID 16 (W): CA 57.032 57.032 56.194 0.838 RESID 16 (W): CB 30.282 30.282 30.051 0.231 RESID 16 (W): H 6.691 6.691 7.336 -0.645 RESID 17 (S): N 121.782 121.782 115.287 6.495 RESID 17 (S): HA 4.590 4.590 4.583 0.007 RESID 17 (S): C 175.037 175.037 176.234 -1.197 RESID 17 (S): CA 57.892 57.892 57.666 0.226 RESID 17 (S): CB 64.225 64.225 64.059 0.166 RESID 17 (S): H 9.164 9.164 8.623 0.541 RESID 18 (I): N 122.378 122.378 125.204 -2.826 RESID 18 (I): HA 3.770 3.770 3.870 -0.100 RESID 18 (I): C 177.541 177.541 177.814 -0.273 RESID 18 (I): CA 65.208 65.208 64.311 0.897 RESID 18 (I): CB 37.488 37.488 37.154 0.334 RESID 18 (I): H 9.017 9.017 8.805 0.212 RESID 19 (E): N 118.734 118.734 118.978 -0.244 RESID 19 (E): HA 4.051 4.051 4.100 -0.049 RESID 19 (E): C 178.923 178.923 178.732 0.191 RESID 19 (E): CA 60.065 60.065 59.199 0.866 RESID 19 (E): CB 28.540 28.540 29.108 -0.568 RESID 19 (E): H 8.838 8.838 8.848 -0.010 RESID 20 (H): N 121.433 121.433 119.529 1.904 RESID 20 (H): HA 4.091 4.091 4.086 0.005 RESID 20 (H): C 177.234 177.234 177.139 0.095 RESID 20 (H): CA 60.471 60.471 59.362 1.109 RESID 20 (H): CB 31.538 31.538 29.405 2.133 RESID 20 (H): H 8.073 8.073 8.013 0.060 RESID 21 (V): N 118.624 118.624 118.889 -0.265 RESID 21 (V): HA 3.004 3.004 3.220 -0.216 RESID 21 (V): CA 66.640 66.640 66.327 0.313 RESID 21 (V): CB 31.183 31.183 31.183 0.000 RESID 21 (V): H 7.716 7.716 7.939 -0.223 RESID 22 (E): N 116.998 116.998 117.669 -0.671 RESID 22 (E): HA 3.626 3.626 3.877 -0.251 RESID 22 (E): C 178.718 178.718 179.126 -0.408 RESID 22 (E): CA 59.884 59.884 59.285 0.599 RESID 22 (E): CB 29.859 29.859 29.077 0.782 RESID 22 (E): H 8.585 8.585 8.148 0.437 RESID 23 (Q): N 115.542 115.542 117.847 -2.305 RESID 23 (Q): HA 3.722 3.722 4.200 -0.478 RESID 23 (Q): C 177.763 177.763 177.976 -0.213 RESID 23 (Q): CA 57.878 57.878 57.602 0.276 RESID 23 (Q): CB 29.012 29.012 29.031 -0.019 RESID 23 (Q): H 7.515 7.515 7.833 -0.318 RESID 24 (Y): N 112.086 112.086 116.819 -4.733 RESID 24 (Y): HA 4.406 4.406 4.395 0.011 RESID 24 (Y): C 176.897 176.897 175.618 1.279 RESID 24 (Y): CA 58.520 58.520 57.788 0.732 RESID 24 (Y): CB 39.767 39.767 38.729 1.038 RESID 24 (Y): H 7.797 7.797 7.805 -0.008 RESID 25 (L): N 124.285 124.285 121.100 3.185 RESID 25 (L): HA 4.426 4.426 3.998 0.428 RESID 25 (L): C 178.206 178.206 177.686 0.520 RESID 25 (L): CA 57.223 57.223 56.399 0.824 RESID 25 (L): CB 40.655 40.655 41.368 -0.713 RESID 25 (L): H 8.611 8.611 7.687 0.924 RESID 26 (G): N 112.197 112.197 112.374 -0.177 RESID 26 (G): C 174.078 174.078 174.348 -0.270 RESID 26 (G): CA 44.967 44.967 44.731 0.236 RESID 26 (G): H 8.927 8.927 8.674 0.253 RESID 27 (T): N 111.235 111.235 113.147 -1.912 RESID 27 (T): HA 4.679 4.679 4.548 0.131 RESID 27 (T): C 176.040 176.040 174.247 1.793 RESID 27 (T): CA 60.635 60.635 60.307 0.328 RESID 27 (T): CB 72.509 72.509 70.580 1.929 RESID 27 (T): H 7.642 7.642 7.527 0.115 RESID 28 (D): N 119.211 119.211 118.376 0.835 RESID 28 (D): HA 4.180 4.180 4.399 -0.219 RESID 28 (D): C 177.080 177.080 177.480 -0.400 RESID 28 (D): CA 56.882 56.882 56.443 0.439 RESID 28 (D): CB 40.286 40.286 41.121 -0.835 RESID 28 (D): H 8.746 8.746 8.590 0.156 RESID 29 (E): N 116.206 116.206 118.540 -2.334 RESID 29 (E): HA 3.907 3.907 4.235 -0.328 RESID 29 (E): C 176.859 176.859 177.054 -0.195 RESID 29 (E): CA 57.059 57.059 57.850 -0.791 RESID 29 (E): CB 30.048 30.048 30.401 -0.353 RESID 29 (E): H 7.549 7.549 7.749 -0.200 RESID 30 (L): N 117.943 117.943 120.651 -2.708 RESID 30 (L): HA 4.204 4.204 4.822 -0.618 RESID 30 (L): CA 53.214 53.214 51.380 1.833 RESID 30 (L): CB 41.569 41.569 43.222 -1.653 RESID 30 (L): H 6.896 6.896 7.391 -0.495 RESID 31 (P): HA 4.235 4.235 4.657 -0.422 RESID 31 (P): C 177.690 177.690 178.220 -0.530 RESID 31 (P): CA 62.587 62.587 62.255 0.333 RESID 31 (P): CB 32.234 32.234 32.728 -0.494 RESID 32 (K): N 122.003 122.003 121.292 0.711 RESID 32 (K): HA 3.661 3.661 3.766 -0.105 RESID 32 (K): C 178.650 178.650 178.956 -0.306 RESID 32 (K): CA 60.799 60.799 61.022 -0.223 RESID 32 (K): CB 32.930 32.930 32.094 0.836 RESID 32 (K): H 9.005 9.005 8.697 0.308 RESID 33 (N): N 112.554 112.554 116.231 -3.677 RESID 33 (N): HA 4.296 4.296 4.432 -0.136 RESID 33 (N): C 177.166 177.166 177.175 -0.009 RESID 33 (N): CA 56.227 56.227 56.770 -0.543 RESID 33 (N): CB 38.375 38.375 38.132 0.243 RESID 33 (N): H 9.009 9.009 8.531 0.478 RESID 34 (D): N 119.628 119.628 119.728 -0.100 RESID 34 (D): HA 4.337 4.337 4.523 -0.186 RESID 34 (D): C 178.735 178.735 178.414 0.321 RESID 34 (D): CA 57.332 57.332 57.010 0.322 RESID 34 (D): CB 39.645 39.645 40.799 -1.154 RESID 34 (D): H 7.336 7.336 7.674 -0.338 RESID 35 (L): N 121.739 121.739 121.260 0.479 RESID 35 (L): HA 4.160 4.160 4.248 -0.088 RESID 35 (L): C 177.967 177.967 178.488 -0.521 RESID 35 (L): CA 57.701 57.701 58.106 -0.405 RESID 35 (L): CB 42.251 42.251 41.510 0.741 RESID 35 (L): H 6.746 6.746 7.385 -0.638 RESID 36 (I): N 118.743 118.743 118.171 0.572 RESID 36 (I): HA 3.278 3.278 3.615 -0.337 RESID 36 (I): C 177.319 177.319 178.096 -0.777 RESID 36 (I): CA 66.640 66.640 65.744 0.896 RESID 36 (I): CB 38.389 38.389 37.635 0.754 RESID 36 (I): H 8.091 8.091 8.142 -0.051 RESID 37 (T): N 114.997 114.997 116.657 -1.660 RESID 37 (T): HA 3.996 3.996 3.911 0.085 RESID 37 (T): C 175.733 175.733 176.125 -0.392 RESID 37 (T): CA 66.558 66.558 67.598 -1.040 RESID 37 (T): CB 68.769 68.769 68.953 -0.184 RESID 37 (T): H 8.255 8.255 8.178 0.077 RESID 38 (Y): N 120.803 120.803 123.141 -2.338 RESID 38 (Y): HA 3.948 3.948 4.155 -0.207 RESID 38 (Y): C 178.752 178.752 177.400 1.352 RESID 38 (Y): CA 62.614 62.614 62.151 0.463 RESID 38 (Y): CB 38.703 38.703 38.539 0.164 RESID 38 (Y): H 7.643 7.643 8.102 -0.459 RESID 39 (L): N 119.424 119.424 118.867 0.557 RESID 39 (L): HA 3.449 3.449 3.667 -0.218 RESID 39 (L): C 178.172 178.172 179.065 -0.893 RESID 39 (L): CA 58.015 58.015 58.209 -0.195 RESID 39 (L): CB 41.351 41.351 41.593 -0.242 RESID 39 (L): H 8.163 8.163 8.194 -0.031 RESID 40 (Q): N 116.368 116.368 116.366 0.002 RESID 40 (Q): HA 3.955 3.955 4.097 -0.142 RESID 40 (Q): C 178.087 178.087 177.507 0.580 RESID 40 (Q): CA 59.284 59.284 58.115 1.169 RESID 40 (Q): CB 28.167 28.167 28.602 -0.435 RESID 40 (Q): H 8.608 8.608 8.011 0.597 RESID 41 (K): N 115.406 115.406 118.909 -3.503 RESID 41 (K): HA 4.091 4.091 4.230 -0.139 RESID 41 (K): C 177.524 177.524 177.809 -0.285 RESID 41 (K): CA 57.551 57.551 58.154 -0.603 RESID 41 (K): CB 33.230 33.230 32.659 0.571 RESID 41 (K): H 7.745 7.745 7.836 -0.091 RESID 42 (N): N 113.618 113.618 114.893 -1.275 RESID 42 (N): HA 4.638 4.638 4.712 -0.074 RESID 42 (N): C 173.805 173.805 174.831 -1.026 RESID 42 (N): CA 54.753 54.753 54.146 0.607 RESID 42 (N): CB 41.542 41.542 40.166 1.376 RESID 42 (N): H 7.093 7.093 7.854 -0.761 RESID 43 (A): N 123.067 123.067 123.463 -0.396 RESID 43 (A): HA 4.584 4.584 4.505 0.079 RESID 43 (A): C 175.698 175.698 176.276 -0.578 RESID 43 (A): CA 51.095 51.095 51.307 -0.212 RESID 43 (A): CB 21.834 21.834 20.143 1.691 RESID 43 (A): H 8.173 8.173 7.492 0.681 RESID 44 (D): N 117.619 117.619 119.971 -2.352 RESID 44 (D): HA 4.570 4.570 4.575 -0.005 RESID 44 (D): C 175.954 175.954 177.617 -1.663 RESID 44 (D): CA 52.788 52.788 54.150 -1.362 RESID 44 (D): CB 42.415 42.415 41.884 0.531 RESID 44 (D): H 8.144 8.144 8.379 -0.235 RESID 45 (A): N 121.671 121.671 125.224 -3.553 RESID 45 (A): HA 3.968 3.968 4.085 -0.117 RESID 45 (A): C 180.168 180.168 179.258 0.910 RESID 45 (A): CA 55.799 55.799 55.010 0.789 RESID 45 (A): CB 18.504 18.504 18.517 -0.013 RESID 45 (A): H 8.438 8.438 8.569 -0.131 RESID 46 (A): N 120.241 120.241 121.314 -1.073 RESID 46 (A): HA 3.961 3.961 4.177 -0.216 RESID 46 (A): C 180.526 180.526 179.551 0.975 RESID 46 (A): CA 55.299 55.299 54.697 0.602 RESID 46 (A): CB 17.903 17.903 18.099 -0.195 RESID 46 (A): H 8.331 8.331 8.367 -0.036 RESID 47 (F): N 122.948 122.948 119.208 3.740 RESID 47 (F): HA 4.290 4.290 4.191 0.099 RESID 47 (F): C 177.558 177.558 177.258 0.300 RESID 47 (F): CA 61.741 61.741 61.988 -0.247 RESID 47 (F): CB 39.194 39.194 39.484 -0.290 RESID 47 (F): H 8.123 8.123 7.945 0.178 RESID 48 (L): N 118.692 118.692 118.281 0.411 RESID 48 (L): HA 3.914 3.914 4.206 -0.292 RESID 48 (L): C 179.435 179.435 179.398 0.037 RESID 48 (L): CA 57.974 57.974 57.291 0.682 RESID 48 (L): CB 40.840 40.840 40.739 0.101 RESID 48 (L): H 8.280 8.280 7.652 0.628 RESID 49 (R): N 117.807 117.807 117.866 -0.059 RESID 49 (R): HA 3.934 3.934 4.030 -0.096 RESID 49 (R): C 180.015 180.015 177.476 2.539 RESID 49 (R): CA 59.502 59.502 59.012 0.490 RESID 49 (R): CB 29.798 29.798 30.056 -0.258 RESID 49 (R): H 8.229 8.229 7.986 0.243 RESID 50 (H): N 121.126 121.126 118.117 3.009 RESID 50 (H): HA 3.886 3.886 4.239 -0.353 RESID 50 (H): C 176.944 176.944 175.963 0.981 RESID 50 (H): CA 59.666 59.666 58.155 1.511 RESID 50 (H): CB 29.968 29.968 30.008 -0.040 RESID 50 (H): H 8.101 8.101 7.578 0.523 RESID 51 (W): N 114.844 114.844 117.755 -2.911 RESID 51 (W): HA 4.105 4.105 4.420 -0.315 RESID 51 (W): C 173.481 173.481 175.697 -2.216 RESID 51 (W): CA 57.046 57.046 56.803 0.243 RESID 51 (W): CB 29.095 29.095 30.282 -1.188 RESID 51 (W): H 7.653 7.653 7.778 -0.125 RESID 52 (K): N 115.576 115.576 114.227 1.349 RESID 52 (K): HA 3.952 3.952 3.865 0.087 RESID 52 (K): C 176.108 176.108 176.288 -0.180 RESID 52 (K): CA 57.223 57.223 57.599 -0.376 RESID 52 (K): CB 28.071 28.071 29.179 -1.108 RESID 52 (K): H 7.511 7.511 8.038 -0.527 RESID 53 (L): N 118.190 118.190 116.850 1.340 RESID 53 (L): HA 4.542 4.542 4.436 0.106 RESID 53 (L): C 175.801 175.801 176.981 -1.180 RESID 53 (L): CA 52.774 52.774 55.004 -2.230 RESID 53 (L): CB 42.784 42.784 41.219 1.565 RESID 53 (L): H 8.737 8.737 8.279 0.458 RESID 54 (T): N 108.341 108.341 113.260 -4.919 RESID 54 (T): HA 4.372 4.372 4.264 0.108 RESID 54 (T): C 174.146 174.146 175.889 -1.743 RESID 54 (T): CA 60.772 60.772 63.359 -2.587 RESID 54 (T): CB 69.970 69.970 69.218 0.752 RESID 54 (T): H 7.110 7.110 7.592 -0.482 RESID 55 (G): N 109.311 109.311 109.990 -0.679 RESID 55 (G): C 173.583 173.583 173.829 -0.246 RESID 55 (G): CA 43.985 43.985 43.971 0.014 RESID 55 (G): H 8.299 8.299 7.550 0.749 RESID 56 (T): N 109.652 109.652 114.300 -4.648 RESID 56 (T): HA 4.222 4.222 4.320 -0.098 RESID 56 (T): CA 61.195 61.195 61.971 -0.776 RESID 56 (T): CB 70.257 70.257 69.467 0.790 RESID 56 (T): H 8.153 8.153 8.296 -0.143 RESID 57 (N): HA 4.064 4.064 4.447 -0.383 RESID 57 (N): CA 56.882 56.882 56.207 0.675 RESID 57 (N): CB 37.993 37.993 38.265 -0.272 RESID 58 (K): N 118.130 118.130 121.049 -2.919 RESID 58 (K): HA 3.777 3.777 3.934 -0.157 RESID 58 (K): C 178.377 178.377 178.390 -0.013 RESID 58 (K): CA 59.502 59.502 60.105 -0.603 RESID 58 (K): CB 32.425 32.425 32.336 0.089 RESID 58 (K): H 8.315 8.315 7.684 0.631 RESID 59 (S): N 115.440 115.440 115.103 0.337 RESID 59 (S): HA 4.071 4.071 4.246 -0.175 RESID 59 (S): C 176.586 176.586 176.914 -0.328 RESID 59 (S): CA 60.922 60.922 61.686 -0.764 RESID 59 (S): CB 62.942 62.942 62.612 0.330 RESID 59 (S): H 7.742 7.742 7.776 -0.034 RESID 60 (I): N 123.459 123.459 121.717 1.742 RESID 60 (I): HA 3.772 3.772 3.802 -0.030 RESID 60 (I): C 177.567 177.567 177.531 0.036 RESID 60 (I): CA 64.751 64.751 65.070 -0.319 RESID 60 (I): CB 38.355 38.355 37.727 0.628 RESID 60 (I): H 8.052 8.052 7.479 0.573 RESID 61 (R): N 116.845 116.845 118.953 -2.108 RESID 61 (R): HA 3.751 3.751 4.151 -0.400 RESID 61 (R): C 177.336 177.336 177.487 -0.151 RESID 61 (R): CA 59.489 59.489 58.942 0.547 RESID 61 (R): CB 30.002 30.002 29.907 0.095 RESID 61 (R): H 8.151 8.151 8.469 -0.318 RESID 62 (K): N 116.070 116.070 119.388 -3.318 RESID 62 (K): HA 4.098 4.098 4.158 -0.060 RESID 62 (K): C 177.592 177.592 178.207 -0.615 RESID 62 (K): CA 57.537 57.537 58.894 -1.357 RESID 62 (K): CB 32.862 32.862 32.641 0.221 RESID 62 (K): H 7.322 7.322 7.675 -0.353 RESID 63 (N): N 115.627 115.627 115.846 -0.219 RESID 63 (N): HA 4.686 4.686 4.589 0.097 RESID 63 (N): C 175.101 175.101 176.064 -0.963 RESID 63 (N): CA 53.989 53.989 54.805 -0.816 RESID 63 (N): CB 40.231 40.231 39.402 0.829 RESID 63 (N): H 7.837 7.837 8.060 -0.223 RESID 64 (R): N 119.833 119.833 119.905 -0.072 RESID 64 (R): HA 4.871 4.871 4.482 0.389 RESID 64 (R): C 175.046 175.046 175.299 -0.253 RESID 64 (R): CA 53.637 53.637 55.095 -1.458 RESID 64 (R): CB 31.749 31.749 30.681 1.068 RESID 64 (R): H 8.001 8.001 7.993 0.008 RESID 65 (N): N 120.471 120.471 119.183 1.288 RESID 65 (N): HA 4.697 4.697 4.937 -0.240 RESID 65 (N): CA 51.310 51.310 52.444 -1.134 RESID 65 (N): CB 39.117 39.117 41.353 -2.236 RESID 65 (N): H 8.537 8.537 8.601 -0.064 RESID 66 (C): HA 3.852 3.852 4.131 -0.279 RESID 66 (C): C 176.023 176.023 177.001 -0.978 RESID 66 (C): CA 64.784 64.784 63.737 1.046 RESID 66 (C): CB 26.788 26.788 27.168 -0.380 RESID 67 (S): N 115.287 115.287 115.456 -0.169 RESID 67 (S): C 177.532 177.532 176.590 0.942 RESID 67 (S): CB 62.148 62.148 62.460 -0.312 RESID 67 (S): H 8.319 8.319 8.465 -0.146 RESID 68 (Q): N 123.110 123.110 119.395 3.715 RESID 68 (Q): HA 4.153 4.153 4.196 -0.043 RESID 68 (Q): C 178.701 178.701 178.626 0.075 RESID 68 (Q): CA 58.615 58.615 58.673 -0.058 RESID 68 (Q): CB 28.262 28.262 28.262 0.000 RESID 68 (Q): H 8.233 8.233 8.631 -0.398 RESID 69 (L): N 119.645 119.645 120.381 -0.736 RESID 69 (L): HA 3.900 3.900 4.052 -0.152 RESID 69 (L): C 178.535 178.535 179.062 -0.527 RESID 69 (L): CA 57.332 57.332 57.458 -0.126 RESID 69 (L): CB 41.965 41.965 41.510 0.455 RESID 69 (L): H 7.721 7.721 7.666 0.055 RESID 70 (I): N 120.437 120.437 120.340 0.097 RESID 70 (I): HA 3.298 3.298 3.548 -0.250 RESID 70 (I): C 177.336 177.336 177.846 -0.510 RESID 70 (I): CA 66.231 66.231 66.036 0.195 RESID 70 (I): CB 37.734 37.734 37.371 0.363 RESID 70 (I): H 8.458 8.458 8.288 0.170 RESID 71 (A): N 121.825 121.825 121.403 0.422 RESID 71 (A): HA 3.879 3.879 3.925 -0.046 RESID 71 (A): C 180.151 180.151 179.161 0.990 RESID 71 (A): CA 55.244 55.244 55.118 0.126 RESID 71 (A): CB 17.849 17.849 17.830 0.019 RESID 71 (A): H 7.632 7.632 7.871 -0.239 RESID 72 (A): N 121.620 121.620 120.942 0.678 RESID 72 (A): HA 1.924 1.924 2.773 -0.849 RESID 72 (A): C 178.786 178.786 178.982 -0.196 RESID 72 (A): CA 53.879 53.879 53.952 -0.073 RESID 72 (A): CB 17.248 17.248 17.781 -0.533 RESID 72 (A): H 7.266 7.266 7.458 -0.192 RESID 73 (Y): N 119.594 119.594 119.746 -0.152 RESID 73 (Y): HA 4.043 4.043 4.282 -0.239 RESID 73 (Y): C 177.677 177.677 177.873 -0.196 RESID 73 (Y): CA 62.928 62.928 62.368 0.560 RESID 73 (Y): CB 38.989 38.989 38.715 0.274 RESID 73 (Y): H 8.393 8.393 8.018 0.375 RESID 74 (K): N 119.432 119.432 118.708 0.724 RESID 74 (K): HA 3.654 3.654 3.912 -0.258 RESID 74 (K): C 178.462 178.462 178.522 -0.060 RESID 74 (K): CA 60.690 60.690 60.593 0.097 RESID 74 (K): CB 32.548 32.548 32.189 0.359 RESID 74 (K): H 8.848 8.848 8.164 0.684 RESID 75 (D): N 118.658 118.658 119.207 -0.549 RESID 75 (D): HA 4.501 4.501 4.541 -0.040 RESID 75 (D): C 178.569 178.569 178.803 -0.234 RESID 75 (D): CA 57.783 57.783 57.400 0.383 RESID 75 (D): CB 42.743 42.743 41.015 1.728 RESID 75 (D): H 7.609 7.609 8.067 -0.458 RESID 76 (F): N 120.539 120.539 121.048 -0.509 RESID 76 (F): HA 3.725 3.725 4.095 -0.370 RESID 76 (F): C 178.010 178.010 177.408 0.602 RESID 76 (F): CA 61.315 61.315 60.577 0.738 RESID 76 (F): CB 38.857 38.857 38.794 0.063 RESID 76 (F): H 8.659 8.659 7.980 0.679 RESID 77 (C): N 116.419 116.419 117.612 -1.193 RESID 77 (C): HA 3.640 3.640 3.651 -0.011 RESID 77 (C): C 176.347 176.347 176.619 -0.272 RESID 77 (C): CA 62.983 62.983 63.645 -0.662 RESID 77 (C): CB 27.143 27.143 27.621 -0.478 RESID 77 (C): H 8.053 8.053 7.979 0.074 RESID 78 (E): N 117.773 117.773 118.144 -0.371 RESID 78 (E): HA 3.957 3.957 4.148 -0.191 RESID 78 (E): C 177.422 177.422 177.860 -0.438 RESID 78 (E): CA 57.701 57.701 58.516 -0.814 RESID 78 (E): CB 29.750 29.750 29.266 0.484 RESID 78 (E): H 7.814 7.814 8.209 -0.395 RESID 79 (H): N 115.747 115.747 117.745 -1.998 RESID 79 (H): HA 4.590 4.590 4.457 0.133 RESID 79 (H): C 175.733 175.733 176.260 -0.527 RESID 79 (H): CA 56.459 56.459 57.168 -0.709 RESID 79 (H): CB 29.600 29.600 31.025 -1.425 RESID 79 (H): H 7.909 7.909 7.922 -0.013 RESID 80 (G): N 109.277 109.277 108.425 0.852 RESID 80 (G): C 174.300 174.300 174.010 0.290 RESID 80 (G): CA 45.909 45.909 44.748 1.161 RESID 80 (G): H 8.060 8.060 7.567 0.493 RESID 81 (T): N 113.584 113.584 114.427 -0.843 RESID 81 (T): HA 4.180 4.180 3.926 0.254 RESID 81 (T): C 174.914 174.914 176.084 -1.170 RESID 81 (T): CA 62.177 62.177 62.528 -0.351 RESID 81 (T): CB 69.656 69.656 68.874 0.782 RESID 81 (T): H 7.858 7.858 7.282 0.576 RESID 82 (K): N 123.391 123.391 126.886 -3.495 RESID 82 (K): HA 4.276 4.276 4.260 0.016 RESID 82 (K): C 176.807 176.807 176.279 0.528 RESID 82 (K): CA 56.227 56.227 56.353 -0.126 RESID 82 (K): CB 32.698 32.698 31.541 1.157 RESID 82 (K): H 8.304 8.304 8.669 -0.365 RESID 83 (S): N 116.632 116.632 114.446 2.186 RESID 83 (S): HA 4.269 4.269 4.286 -0.017 RESID 83 (S): C 175.136 175.136 175.556 -0.420 RESID 83 (S): CA 58.670 58.670 59.359 -0.689 RESID 83 (S): CB 63.774 63.774 63.392 0.382 RESID 83 (S): H 8.253 8.253 7.468 0.785 RESID 84 (G): N 110.588 110.588 109.210 1.378 RESID 84 (G): C 174.163 174.163 175.102 -0.939 RESID 84 (G): CA 45.363 45.363 45.848 -0.485 RESID 84 (G): H 8.305 8.305 8.187 0.118 RESID 85 (L): N 120.752 120.752 120.547 0.205 RESID 85 (L): HA 4.208 4.208 4.335 -0.127 RESID 85 (L): C 177.217 177.217 176.613 0.604 RESID 85 (L): CA 55.190 55.190 53.475 1.715 RESID 85 (L): CB 42.306 42.306 39.643 2.663 RESID 85 (L): H 7.957 7.957 7.472 0.485 RESID 86 (N): N 118.981 118.981 120.323 -1.342 RESID 86 (N): HA 4.563 4.563 4.729 -0.166 RESID 86 (N): C 174.982 174.982 174.332 0.650 RESID 86 (N): CA 53.333 53.333 53.169 0.164 RESID 86 (N): CB 38.594 38.594 38.469 0.125 RESID 86 (N): H 8.388 8.388 7.939 0.449 RESID 87 (Q): N 120.769 120.769 120.122 0.647 RESID 87 (Q): HA 4.249 4.249 4.529 -0.280 RESID 87 (Q): C 175.323 175.323 174.446 0.877 RESID 87 (Q): CA 55.626 55.626 55.555 0.071 RESID 87 (Q): CB 29.695 29.695 30.916 -1.221 RESID 87 (Q): H 8.248 8.248 7.557 0.691 N HA C CA CB H RESID 3 (D): -2.687 -0.219 -0.625 -0.335 -0.653 -0.565 RESID 4 (S): -1.447 0.008 -0.829 -1.542 0.727 -0.492 RESID 5 (D): -0.166 -0.094 -1.398 -2.065 0.500 -0.295 RESID 6 (K): 2.881 0.092 -1.192 -1.941 0.592 0.459 RESID 7 (E): 5.885 -0.328 1.148 0.730 -1.186 0.422 RESID 8 (K): 0.524 -0.403 1.637 1.041 -0.103 0.663 RESID 9 (E): -3.084 -0.044 -0.473 -0.123 0.412 -0.023 RESID 10 (N): 2.361 -0.419 0.801 1.248 1.383 -0.518 RESID 11 (G): 6.148 ----- 0.331 0.784 ----- -0.239 RESID 12 (K): 0.214 -0.011 0.173 -0.261 1.621 -0.178 RESID 13 (M): 0.533 -0.419 0.725 0.544 -1.846 0.270 RESID 14 (G): 0.583 ----- -0.480 -0.276 ----- -0.879 RESID 15 (C): -0.457 -0.516 -0.933 2.087 1.307 -0.544 RESID 16 (W): -5.149 -0.083 1.294 0.838 0.231 -0.645 RESID 17 (S): 6.495 0.007 -1.197 0.226 0.166 0.541 RESID 18 (I): -2.826 -0.100 -0.273 0.897 0.334 0.212 RESID 19 (E): -0.244 -0.049 0.191 0.866 -0.568 -0.010 RESID 20 (H): 1.904 0.005 0.095 1.109 2.133 0.060 RESID 21 (V): -0.265 -0.216 ----- 0.313 0.000 -0.223 RESID 22 (E): -0.671 -0.251 -0.408 0.599 0.782 0.437 RESID 23 (Q): -2.305 -0.478 -0.213 0.276 -0.019 -0.318 RESID 24 (Y): -4.733 0.011 1.279 0.732 1.038 -0.008 RESID 25 (L): 3.185 0.428 0.520 0.824 -0.713 0.924 RESID 26 (G): -0.177 ----- -0.270 0.236 ----- 0.253 RESID 27 (T): -1.912 0.131 1.793 0.328 1.929 0.115 RESID 28 (D): 0.835 -0.219 -0.400 0.439 -0.835 0.156 RESID 29 (E): -2.334 -0.328 -0.195 -0.791 -0.353 -0.200 RESID 30 (L): -2.708 -0.618 ----- 1.833 -1.653 -0.495 RESID 31 (P): ----- -0.422 -0.530 0.333 -0.494 ----- RESID 32 (K): 0.711 -0.105 -0.306 -0.223 0.836 0.308 RESID 33 (N): -3.677 -0.136 -0.009 -0.543 0.243 0.478 RESID 34 (D): -0.100 -0.186 0.321 0.322 -1.154 -0.338 RESID 35 (L): 0.479 -0.088 -0.521 -0.405 0.741 -0.638 RESID 36 (I): 0.572 -0.337 -0.777 0.896 0.754 -0.051 RESID 37 (T): -1.660 0.085 -0.392 -1.040 -0.184 0.077 RESID 38 (Y): -2.338 -0.207 1.352 0.463 0.164 -0.459 RESID 39 (L): 0.557 -0.218 -0.893 -0.195 -0.242 -0.031 RESID 40 (Q): 0.002 -0.142 0.580 1.169 -0.435 0.597 RESID 41 (K): -3.503 -0.139 -0.285 -0.603 0.571 -0.091 RESID 42 (N): -1.275 -0.074 -1.026 0.607 1.376 -0.761 RESID 43 (A): -0.396 0.079 -0.578 -0.212 1.691 0.681 RESID 44 (D): -2.352 -0.005 -1.663 -1.362 0.531 -0.235 RESID 45 (A): -3.553 -0.117 0.910 0.789 -0.013 -0.131 RESID 46 (A): -1.073 -0.216 0.975 0.602 -0.195 -0.036 RESID 47 (F): 3.740 0.099 0.300 -0.247 -0.290 0.178 RESID 48 (L): 0.411 -0.292 0.037 0.682 0.101 0.628 RESID 49 (R): -0.059 -0.096 2.539 0.490 -0.258 0.243 RESID 50 (H): 3.009 -0.353 0.981 1.511 -0.040 0.523 RESID 51 (W): -2.911 -0.315 -2.216 0.243 -1.188 -0.125 RESID 52 (K): 1.349 0.087 -0.180 -0.376 -1.108 -0.527 RESID 53 (L): 1.340 0.106 -1.180 -2.230 1.565 0.458 RESID 54 (T): -4.919 0.108 -1.743 -2.587 0.752 -0.482 RESID 55 (G): -0.679 ----- -0.246 0.014 ----- 0.749 RESID 56 (T): -4.648 -0.098 ----- -0.776 0.790 -0.143 RESID 57 (N): ----- -0.383 ----- 0.675 -0.272 ----- RESID 58 (K): -2.919 -0.157 -0.013 -0.603 0.089 0.631 RESID 59 (S): 0.337 -0.175 -0.328 -0.764 0.330 -0.034 RESID 60 (I): 1.742 -0.030 0.036 -0.319 0.628 0.573 RESID 61 (R): -2.108 -0.400 -0.151 0.547 0.095 -0.318 RESID 62 (K): -3.318 -0.060 -0.615 -1.357 0.221 -0.353 RESID 63 (N): -0.219 0.097 -0.963 -0.816 0.829 -0.223 RESID 64 (R): -0.072 0.389 -0.253 -1.458 1.068 0.008 RESID 65 (N): 1.288 -0.240 ----- -1.134 -2.236 -0.064 RESID 66 (C): ----- -0.279 -0.978 1.046 -0.380 ----- RESID 67 (S): -0.169 ----- 0.942 ----- -0.312 -0.146 RESID 68 (Q): 3.715 -0.043 0.075 -0.058 0.000 -0.398 RESID 69 (L): -0.736 -0.152 -0.527 -0.126 0.455 0.055 RESID 70 (I): 0.097 -0.250 -0.510 0.195 0.363 0.170 RESID 71 (A): 0.422 -0.046 0.990 0.126 0.019 -0.239 RESID 72 (A): 0.678 -0.849 -0.196 -0.073 -0.533 -0.192 RESID 73 (Y): -0.152 -0.239 -0.196 0.560 0.274 0.375 RESID 74 (K): 0.724 -0.258 -0.060 0.097 0.359 0.684 RESID 75 (D): -0.549 -0.040 -0.234 0.383 1.728 -0.458 RESID 76 (F): -0.509 -0.370 0.602 0.738 0.063 0.679 RESID 77 (C): -1.193 -0.011 -0.272 -0.662 -0.478 0.074 RESID 78 (E): -0.371 -0.191 -0.438 -0.814 0.484 -0.395 RESID 79 (H): -1.998 0.133 -0.527 -0.709 -1.425 -0.013 RESID 80 (G): 0.852 ----- 0.290 1.161 ----- 0.493 RESID 81 (T): -0.843 0.254 -1.170 -0.351 0.782 0.576 RESID 82 (K): -3.495 0.016 0.528 -0.126 1.157 -0.365 RESID 83 (S): 2.186 -0.017 -0.420 -0.689 0.382 0.785 RESID 84 (G): 1.378 ----- -0.939 -0.485 ----- 0.118 RESID 85 (L): 0.205 -0.127 0.604 1.715 2.663 0.485 RESID 86 (N): -1.342 -0.166 0.650 0.164 0.125 0.449 RESID 87 (Q): 0.647 -0.280 0.877 0.071 -1.221 0.691 DATA CS_STAT_INFO N RMS: 2.348 ppm Count: 83 Average Difference: 0.342 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 91 Average Difference: 0.092 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 81 Average Difference: 0.063 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 85 Average Difference: -0.035 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 80 Average Difference: -0.193 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 83 Average Difference: -0.041 +/- 0.425 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 127.006 -4.892 RESID 2 (K): HA 4.229 4.229 4.418 -0.189 RESID 2 (K): C 176.466 176.466 176.117 0.349 RESID 2 (K): CA 56.363 56.363 56.216 0.147 RESID 2 (K): CB 33.080 33.080 31.088 1.992 RESID 2 (K): H 8.503 8.503 8.673 -0.170 RESID 3 (D): N 121.910 121.910 120.189 1.721 RESID 3 (D): HA 4.447 4.447 4.788 -0.341 RESID 3 (D): C 176.534 176.534 176.793 -0.259 RESID 3 (D): CA 54.971 54.971 54.129 0.842 RESID 3 (D): CB 40.832 40.832 41.233 -0.400 RESID 3 (D): H 8.282 8.282 8.014 0.268 RESID 4 (S): N 115.202 115.202 115.850 -0.648 RESID 4 (S): HA 4.271 4.271 4.301 -0.030 RESID 4 (S): C 174.641 174.641 175.361 -0.720 RESID 4 (S): CA 58.820 58.820 60.013 -1.193 RESID 4 (S): CB 63.542 63.542 62.969 0.573 RESID 4 (S): H 8.122 8.122 8.466 -0.344 RESID 5 (D): N 122.233 122.233 119.392 2.841 RESID 5 (D): HA 4.488 4.488 4.362 0.126 RESID 5 (D): C 176.466 176.466 177.143 -0.677 RESID 5 (D): CA 54.862 54.862 56.542 -1.680 RESID 5 (D): CB 40.777 40.777 40.183 0.594 RESID 5 (D): H 8.214 8.214 8.379 -0.165 RESID 6 (K): N 120.565 120.565 118.901 1.664 RESID 6 (K): HA 4.147 4.147 4.116 0.031 RESID 6 (K): C 176.867 176.867 179.018 -2.151 RESID 6 (K): CA 56.538 56.538 58.242 -1.704 RESID 6 (K): CB 33.002 33.002 32.098 0.904 RESID 6 (K): H 7.948 7.948 7.694 0.254 RESID 7 (E): N 121.169 121.169 117.015 4.154 RESID 7 (E): HA 4.119 4.119 4.321 -0.202 RESID 7 (E): C 176.415 176.415 177.383 -0.968 RESID 7 (E): CA 56.647 56.647 57.389 -0.742 RESID 7 (E): CB 29.992 29.992 30.368 -0.376 RESID 7 (E): H 8.221 8.221 7.710 0.511 RESID 8 (K): N 121.501 121.501 119.337 2.164 RESID 8 (K): HA 4.186 4.186 4.523 -0.337 RESID 8 (K): C 176.560 176.560 176.012 0.548 RESID 8 (K): CA 56.238 56.238 54.536 1.702 RESID 8 (K): CB 33.082 33.082 31.848 1.234 RESID 8 (K): H 8.075 8.075 7.586 0.489 RESID 9 (E): N 121.688 121.688 121.628 0.060 RESID 9 (E): HA 4.146 4.146 4.128 0.018 RESID 9 (E): C 175.306 175.306 175.613 -0.307 RESID 9 (E): CA 56.554 56.554 57.418 -0.864 RESID 9 (E): CB 30.623 30.623 29.936 0.687 RESID 9 (E): H 8.283 8.283 8.041 0.242 RESID 10 (N): N 124.685 124.685 123.120 1.565 RESID 10 (N): HA 4.337 4.337 4.691 -0.354 RESID 10 (N): C 176.279 176.279 175.854 0.425 RESID 10 (N): CA 54.753 54.753 53.090 1.663 RESID 10 (N): CB 40.723 40.723 39.127 1.596 RESID 10 (N): H 7.949 7.949 8.416 -0.467 RESID 11 (G): N 114.180 114.180 110.921 3.259 RESID 11 (G): C 174.419 174.419 174.436 -0.017 RESID 11 (G): CA 45.527 45.527 44.780 0.747 RESID 11 (G): H 8.212 8.212 8.543 -0.331 RESID 12 (K): N 120.650 120.650 122.814 -2.164 RESID 12 (K): HA 4.186 4.186 4.348 -0.162 RESID 12 (K): C 176.406 176.406 176.692 -0.286 RESID 12 (K): CA 56.265 56.265 55.530 0.735 RESID 12 (K): CB 33.002 33.002 30.679 2.323 RESID 12 (K): H 8.191 8.191 8.327 -0.136 RESID 13 (M): N 120.939 120.939 122.250 -1.311 RESID 13 (M): HA 4.296 4.296 4.375 -0.079 RESID 13 (M): C 176.355 176.355 176.894 -0.539 RESID 13 (M): CA 55.176 55.176 56.330 -1.153 RESID 13 (M): CB 32.875 32.875 32.791 0.084 RESID 13 (M): H 8.201 8.201 7.802 0.399 RESID 14 (G): N 109.158 109.158 108.630 0.528 RESID 14 (G): C 173.088 173.088 174.045 -0.957 RESID 14 (G): CA 44.885 44.885 44.881 0.004 RESID 14 (G): H 7.737 7.737 8.648 -0.911 RESID 15 (C): N 116.564 116.564 117.586 -1.022 RESID 15 (C): HA 3.886 3.886 4.456 -0.570 RESID 15 (C): C 173.720 173.720 174.948 -1.228 RESID 15 (C): CA 57.742 57.742 57.198 0.544 RESID 15 (C): CB 27.361 27.361 26.312 1.049 RESID 15 (C): H 6.996 6.996 7.752 -0.756 RESID 16 (W): N 118.113 118.113 125.170 -7.057 RESID 16 (W): HA 4.539 4.539 4.587 -0.048 RESID 16 (W): C 177.733 177.733 176.266 1.467 RESID 16 (W): CA 57.032 57.032 55.852 1.180 RESID 16 (W): CB 30.282 30.282 30.243 0.039 RESID 16 (W): H 6.691 6.691 7.390 -0.699 RESID 17 (S): N 121.782 121.782 115.148 6.634 RESID 17 (S): HA 4.590 4.590 4.624 -0.034 RESID 17 (S): C 175.037 175.037 176.221 -1.184 RESID 17 (S): CA 57.892 57.892 57.608 0.283 RESID 17 (S): CB 64.225 64.225 64.303 -0.078 RESID 17 (S): H 9.164 9.164 8.686 0.478 RESID 18 (I): N 122.378 122.378 124.840 -2.462 RESID 18 (I): HA 3.770 3.770 3.893 -0.123 RESID 18 (I): C 177.541 177.541 177.912 -0.371 RESID 18 (I): CA 65.208 65.208 64.658 0.550 RESID 18 (I): CB 37.488 37.488 37.024 0.464 RESID 18 (I): H 9.017 9.017 8.736 0.281 RESID 19 (E): N 118.734 118.734 118.527 0.207 RESID 19 (E): HA 4.051 4.051 4.301 -0.250 RESID 19 (E): C 178.923 178.923 178.798 0.125 RESID 19 (E): CA 60.065 60.065 58.976 1.089 RESID 19 (E): CB 28.540 28.540 29.117 -0.577 RESID 19 (E): H 8.838 8.838 8.856 -0.018 RESID 20 (H): N 121.433 121.433 119.840 1.593 RESID 20 (H): HA 4.091 4.091 4.272 -0.181 RESID 20 (H): C 177.234 177.234 177.063 0.171 RESID 20 (H): CA 60.471 60.471 59.422 1.049 RESID 20 (H): CB 31.538 31.538 29.547 1.992 RESID 20 (H): H 8.073 8.073 7.997 0.076 RESID 21 (V): N 118.624 118.624 118.920 -0.296 RESID 21 (V): HA 3.004 3.004 3.159 -0.155 RESID 21 (V): CA 66.640 66.640 66.672 -0.032 RESID 21 (V): CB 31.183 31.183 31.625 -0.442 RESID 21 (V): H 7.716 7.716 8.062 -0.346 RESID 22 (E): N 116.998 116.998 117.471 -0.473 RESID 22 (E): HA 3.626 3.626 3.980 -0.354 RESID 22 (E): C 178.718 178.718 178.685 0.033 RESID 22 (E): CA 59.884 59.884 58.830 1.054 RESID 22 (E): CB 29.859 29.859 29.314 0.544 RESID 22 (E): H 8.585 8.585 7.963 0.622 RESID 23 (Q): N 115.542 115.542 116.791 -1.249 RESID 23 (Q): HA 3.722 3.722 4.191 -0.469 RESID 23 (Q): C 177.763 177.763 177.388 0.375 RESID 23 (Q): CA 57.878 57.878 56.927 0.951 RESID 23 (Q): CB 29.012 29.012 29.147 -0.135 RESID 23 (Q): H 7.515 7.515 7.838 -0.323 RESID 24 (Y): N 112.086 112.086 116.682 -4.596 RESID 24 (Y): HA 4.406 4.406 4.445 -0.039 RESID 24 (Y): C 176.897 176.897 175.687 1.210 RESID 24 (Y): CA 58.520 58.520 57.534 0.986 RESID 24 (Y): CB 39.767 39.767 39.211 0.556 RESID 24 (Y): H 7.797 7.797 7.854 -0.057 RESID 25 (L): N 124.285 124.285 121.322 2.963 RESID 25 (L): HA 4.426 4.426 3.953 0.473 RESID 25 (L): C 178.206 178.206 177.492 0.714 RESID 25 (L): CA 57.223 57.223 56.365 0.858 RESID 25 (L): CB 40.655 40.655 41.195 -0.540 RESID 25 (L): H 8.611 8.611 7.532 1.079 RESID 26 (G): N 112.197 112.197 112.442 -0.245 RESID 26 (G): C 174.078 174.078 174.395 -0.317 RESID 26 (G): CA 44.967 44.967 44.626 0.341 RESID 26 (G): H 8.927 8.927 8.217 0.710 RESID 27 (T): N 111.235 111.235 112.565 -1.330 RESID 27 (T): HA 4.679 4.679 4.554 0.125 RESID 27 (T): C 176.040 176.040 173.749 2.291 RESID 27 (T): CA 60.635 60.635 59.548 1.087 RESID 27 (T): CB 72.509 72.509 71.252 1.257 RESID 27 (T): H 7.642 7.642 7.560 0.082 RESID 28 (D): N 119.211 119.211 120.146 -0.935 RESID 28 (D): HA 4.180 4.180 4.429 -0.249 RESID 28 (D): C 177.080 177.080 177.272 -0.192 RESID 28 (D): CA 56.882 56.882 56.453 0.429 RESID 28 (D): CB 40.286 40.286 41.012 -0.726 RESID 28 (D): H 8.746 8.746 8.593 0.153 RESID 29 (E): N 116.206 116.206 118.026 -1.820 RESID 29 (E): HA 3.907 3.907 4.263 -0.356 RESID 29 (E): C 176.859 176.859 176.520 0.339 RESID 29 (E): CA 57.059 57.059 57.900 -0.841 RESID 29 (E): CB 30.048 30.048 30.513 -0.465 RESID 29 (E): H 7.549 7.549 7.875 -0.326 RESID 30 (L): N 117.943 117.943 120.475 -2.532 RESID 30 (L): HA 4.204 4.204 4.831 -0.627 RESID 30 (L): CA 53.214 53.214 51.294 1.921 RESID 30 (L): CB 41.569 41.569 43.633 -2.063 RESID 30 (L): H 6.896 6.896 7.565 -0.669 RESID 31 (P): HA 4.235 4.235 4.694 -0.459 RESID 31 (P): C 177.690 177.690 178.019 -0.329 RESID 31 (P): CA 62.587 62.587 62.423 0.164 RESID 31 (P): CB 32.234 32.234 32.780 -0.546 RESID 32 (K): N 122.003 122.003 121.850 0.153 RESID 32 (K): HA 3.661 3.661 3.785 -0.124 RESID 32 (K): C 178.650 178.650 178.704 -0.054 RESID 32 (K): CA 60.799 60.799 60.735 0.064 RESID 32 (K): CB 32.930 32.930 32.084 0.846 RESID 32 (K): H 9.005 9.005 8.681 0.324 RESID 33 (N): N 112.554 112.554 117.786 -5.232 RESID 33 (N): HA 4.296 4.296 4.575 -0.279 RESID 33 (N): C 177.166 177.166 177.284 -0.118 RESID 33 (N): CA 56.227 56.227 56.571 -0.344 RESID 33 (N): CB 38.375 38.375 38.214 0.161 RESID 33 (N): H 9.009 9.009 8.491 0.518 RESID 34 (D): N 119.628 119.628 120.464 -0.836 RESID 34 (D): HA 4.337 4.337 4.515 -0.178 RESID 34 (D): C 178.735 178.735 178.377 0.358 RESID 34 (D): CA 57.332 57.332 56.818 0.514 RESID 34 (D): CB 39.645 39.645 40.712 -1.067 RESID 34 (D): H 7.336 7.336 7.669 -0.333 RESID 35 (L): N 121.739 121.739 121.636 0.103 RESID 35 (L): HA 4.160 4.160 4.168 -0.008 RESID 35 (L): C 177.967 177.967 178.429 -0.462 RESID 35 (L): CA 57.701 57.701 58.373 -0.672 RESID 35 (L): CB 42.251 42.251 41.604 0.647 RESID 35 (L): H 6.746 6.746 7.401 -0.655 RESID 36 (I): N 118.743 118.743 118.094 0.649 RESID 36 (I): HA 3.278 3.278 3.644 -0.366 RESID 36 (I): C 177.319 177.319 178.159 -0.840 RESID 36 (I): CA 66.640 66.640 65.638 1.002 RESID 36 (I): CB 38.389 38.389 37.703 0.686 RESID 36 (I): H 8.091 8.091 8.008 0.083 RESID 37 (T): N 114.997 114.997 117.220 -2.223 RESID 37 (T): HA 3.996 3.996 4.106 -0.110 RESID 37 (T): C 175.733 175.733 176.500 -0.767 RESID 37 (T): CA 66.558 66.558 67.351 -0.793 RESID 37 (T): CB 68.769 68.769 68.769 0.000 RESID 37 (T): H 8.255 8.255 8.263 -0.008 RESID 38 (Y): N 120.803 120.803 123.187 -2.384 RESID 38 (Y): HA 3.948 3.948 4.187 -0.239 RESID 38 (Y): C 178.752 178.752 177.384 1.368 RESID 38 (Y): CA 62.614 62.614 62.143 0.471 RESID 38 (Y): CB 38.703 38.703 38.535 0.168 RESID 38 (Y): H 7.643 7.643 8.134 -0.491 RESID 39 (L): N 119.424 119.424 118.258 1.166 RESID 39 (L): HA 3.449 3.449 3.738 -0.289 RESID 39 (L): C 178.172 178.172 179.129 -0.957 RESID 39 (L): CA 58.015 58.015 58.772 -0.757 RESID 39 (L): CB 41.351 41.351 41.736 -0.385 RESID 39 (L): H 8.163 8.163 8.250 -0.087 RESID 40 (Q): N 116.368 116.368 116.410 -0.042 RESID 40 (Q): HA 3.955 3.955 4.136 -0.181 RESID 40 (Q): C 178.087 178.087 177.477 0.610 RESID 40 (Q): CA 59.284 59.284 58.057 1.227 RESID 40 (Q): CB 28.167 28.167 28.605 -0.438 RESID 40 (Q): H 8.608 8.608 8.085 0.523 RESID 41 (K): N 115.406 115.406 119.299 -3.893 RESID 41 (K): HA 4.091 4.091 4.217 -0.126 RESID 41 (K): C 177.524 177.524 177.804 -0.280 RESID 41 (K): CA 57.551 57.551 58.522 -0.971 RESID 41 (K): CB 33.230 33.230 32.582 0.648 RESID 41 (K): H 7.745 7.745 7.827 -0.082 RESID 42 (N): N 113.618 113.618 115.465 -1.847 RESID 42 (N): HA 4.638 4.638 4.636 0.002 RESID 42 (N): C 173.805 173.805 175.273 -1.468 RESID 42 (N): CA 54.753 54.753 54.785 -0.032 RESID 42 (N): CB 41.542 41.542 39.975 1.567 RESID 42 (N): H 7.093 7.093 7.887 -0.794 RESID 43 (A): N 123.067 123.067 122.746 0.321 RESID 43 (A): HA 4.584 4.584 4.365 0.219 RESID 43 (A): C 175.698 175.698 176.552 -0.854 RESID 43 (A): CA 51.095 51.095 51.492 -0.397 RESID 43 (A): CB 21.834 21.834 19.274 2.559 RESID 43 (A): H 8.173 8.173 7.648 0.525 RESID 44 (D): N 117.619 117.619 120.207 -2.588 RESID 44 (D): HA 4.570 4.570 4.614 -0.044 RESID 44 (D): C 175.954 175.954 177.875 -1.921 RESID 44 (D): CA 52.788 52.788 54.194 -1.406 RESID 44 (D): CB 42.415 42.415 42.032 0.383 RESID 44 (D): H 8.144 8.144 8.344 -0.200 RESID 45 (A): N 121.671 121.671 124.395 -2.724 RESID 45 (A): HA 3.968 3.968 4.078 -0.110 RESID 45 (A): C 180.168 180.168 179.184 0.984 RESID 45 (A): CA 55.799 55.799 55.199 0.600 RESID 45 (A): CB 18.504 18.504 18.547 -0.043 RESID 45 (A): H 8.438 8.438 8.643 -0.205 RESID 46 (A): N 120.241 120.241 121.037 -0.796 RESID 46 (A): HA 3.961 3.961 4.228 -0.267 RESID 46 (A): C 180.526 180.526 179.674 0.852 RESID 46 (A): CA 55.299 55.299 54.724 0.575 RESID 46 (A): CB 17.903 17.903 18.192 -0.289 RESID 46 (A): H 8.331 8.331 8.391 -0.060 RESID 47 (F): N 122.948 122.948 119.177 3.771 RESID 47 (F): HA 4.290 4.290 4.296 -0.006 RESID 47 (F): C 177.558 177.558 177.057 0.501 RESID 47 (F): CA 61.741 61.741 61.306 0.435 RESID 47 (F): CB 39.194 39.194 39.710 -0.516 RESID 47 (F): H 8.123 8.123 8.021 0.102 RESID 48 (L): N 118.692 118.692 119.268 -0.576 RESID 48 (L): HA 3.914 3.914 4.158 -0.244 RESID 48 (L): C 179.435 179.435 179.211 0.224 RESID 48 (L): CA 57.974 57.974 57.440 0.534 RESID 48 (L): CB 40.840 40.840 40.869 -0.029 RESID 48 (L): H 8.280 8.280 7.618 0.662 RESID 49 (R): N 117.807 117.807 118.125 -0.318 RESID 49 (R): HA 3.934 3.934 4.010 -0.076 RESID 49 (R): C 180.015 180.015 178.838 1.177 RESID 49 (R): CA 59.502 59.502 59.291 0.210 RESID 49 (R): CB 29.798 29.798 29.968 -0.170 RESID 49 (R): H 8.229 8.229 8.191 0.038 RESID 50 (H): N 121.126 121.126 119.020 2.106 RESID 50 (H): HA 3.886 3.886 4.152 -0.266 RESID 50 (H): C 176.944 176.944 176.129 0.815 RESID 50 (H): CA 59.666 59.666 58.619 1.047 RESID 50 (H): CB 29.968 29.968 29.848 0.120 RESID 50 (H): H 8.101 8.101 7.695 0.406 RESID 51 (W): N 114.844 114.844 116.866 -2.022 RESID 51 (W): HA 4.105 4.105 4.748 -0.643 RESID 51 (W): C 173.481 173.481 175.223 -1.742 RESID 51 (W): CA 57.046 57.046 56.872 0.174 RESID 51 (W): CB 29.095 29.095 30.022 -0.927 RESID 51 (W): H 7.653 7.653 7.561 0.092 RESID 52 (K): N 115.576 115.576 113.257 2.319 RESID 52 (K): HA 3.952 3.952 3.963 -0.011 RESID 52 (K): C 176.108 176.108 175.942 0.166 RESID 52 (K): CA 57.223 57.223 57.293 -0.070 RESID 52 (K): CB 28.071 28.071 29.444 -1.373 RESID 52 (K): H 7.511 7.511 7.793 -0.282 RESID 53 (L): N 118.190 118.190 116.289 1.901 RESID 53 (L): HA 4.542 4.542 4.498 0.044 RESID 53 (L): C 175.801 175.801 177.293 -1.492 RESID 53 (L): CA 52.774 52.774 54.658 -1.884 RESID 53 (L): CB 42.784 42.784 41.123 1.661 RESID 53 (L): H 8.737 8.737 8.392 0.345 RESID 54 (T): N 108.341 108.341 113.601 -5.260 RESID 54 (T): HA 4.372 4.372 4.282 0.090 RESID 54 (T): C 174.146 174.146 175.896 -1.750 RESID 54 (T): CA 60.772 60.772 63.175 -2.403 RESID 54 (T): CB 69.970 69.970 69.174 0.796 RESID 54 (T): H 7.110 7.110 7.612 -0.502 RESID 55 (G): N 109.311 109.311 109.208 0.103 RESID 55 (G): C 173.583 173.583 173.647 -0.064 RESID 55 (G): CA 43.985 43.985 44.279 -0.294 RESID 55 (G): H 8.299 8.299 7.758 0.541 RESID 56 (T): N 109.652 109.652 114.638 -4.986 RESID 56 (T): HA 4.222 4.222 4.249 -0.027 RESID 56 (T): CA 61.195 61.195 61.354 -0.159 RESID 56 (T): CB 70.257 70.257 69.878 0.379 RESID 56 (T): H 8.153 8.153 8.072 0.081 RESID 57 (N): HA 4.064 4.064 4.425 -0.361 RESID 57 (N): CA 56.882 56.882 56.024 0.858 RESID 57 (N): CB 37.993 37.993 38.445 -0.452 RESID 58 (K): N 118.130 118.130 119.923 -1.793 RESID 58 (K): HA 3.777 3.777 4.020 -0.243 RESID 58 (K): C 178.377 178.377 178.693 -0.316 RESID 58 (K): CA 59.502 59.502 59.952 -0.450 RESID 58 (K): CB 32.425 32.425 32.254 0.171 RESID 58 (K): H 8.315 8.315 7.631 0.684 RESID 59 (S): N 115.440 115.440 114.708 0.732 RESID 59 (S): HA 4.071 4.071 4.296 -0.225 RESID 59 (S): C 176.586 176.586 177.024 -0.438 RESID 59 (S): CA 60.922 60.922 61.128 -0.206 RESID 59 (S): CB 62.942 62.942 62.722 0.220 RESID 59 (S): H 7.742 7.742 7.738 0.004 RESID 60 (I): N 123.459 123.459 122.287 1.172 RESID 60 (I): HA 3.772 3.772 3.770 0.002 RESID 60 (I): C 177.567 177.567 177.808 -0.241 RESID 60 (I): CA 64.751 64.751 65.217 -0.466 RESID 60 (I): CB 38.355 38.355 37.796 0.559 RESID 60 (I): H 8.052 8.052 7.670 0.382 RESID 61 (R): N 116.845 116.845 119.179 -2.334 RESID 61 (R): HA 3.751 3.751 3.988 -0.237 RESID 61 (R): C 177.336 177.336 177.813 -0.477 RESID 61 (R): CA 59.489 59.489 59.534 -0.045 RESID 61 (R): CB 30.002 30.002 29.783 0.219 RESID 61 (R): H 8.151 8.151 8.360 -0.209 RESID 62 (K): N 116.070 116.070 118.088 -2.018 RESID 62 (K): HA 4.098 4.098 4.143 -0.045 RESID 62 (K): C 177.592 177.592 178.014 -0.422 RESID 62 (K): CA 57.537 57.537 58.710 -1.173 RESID 62 (K): CB 32.862 32.862 32.492 0.370 RESID 62 (K): H 7.322 7.322 7.849 -0.527 RESID 63 (N): N 115.627 115.627 115.501 0.126 RESID 63 (N): HA 4.686 4.686 4.740 -0.054 RESID 63 (N): C 175.101 175.101 175.947 -0.846 RESID 63 (N): CA 53.989 53.989 54.163 -0.174 RESID 63 (N): CB 40.231 40.231 39.858 0.373 RESID 63 (N): H 7.837 7.837 8.048 -0.211 RESID 64 (R): N 119.833 119.833 121.181 -1.348 RESID 64 (R): HA 4.871 4.871 4.413 0.458 RESID 64 (R): C 175.046 175.046 175.294 -0.248 RESID 64 (R): CA 53.637 53.637 55.211 -1.574 RESID 64 (R): CB 31.749 31.749 30.368 1.381 RESID 64 (R): H 8.001 8.001 7.990 0.011 RESID 65 (N): N 120.471 120.471 120.603 -0.132 RESID 65 (N): HA 4.697 4.697 4.671 0.026 RESID 65 (N): CA 51.310 51.310 52.895 -1.585 RESID 65 (N): CB 39.117 39.117 40.392 -1.275 RESID 65 (N): H 8.537 8.537 8.577 -0.040 RESID 66 (C): HA 3.852 3.852 4.137 -0.285 RESID 66 (C): C 176.023 176.023 176.542 -0.519 RESID 66 (C): CA 64.784 64.784 61.638 3.147 RESID 66 (C): CB 26.788 26.788 27.527 -0.739 RESID 67 (S): N 115.287 115.287 116.473 -1.186 RESID 67 (S): C 177.532 177.532 177.127 0.405 RESID 67 (S): CB 62.148 62.148 62.305 -0.157 RESID 67 (S): H 8.319 8.319 8.506 -0.187 RESID 68 (Q): N 123.110 123.110 120.288 2.822 RESID 68 (Q): HA 4.153 4.153 4.273 -0.120 RESID 68 (Q): C 178.701 178.701 178.578 0.123 RESID 68 (Q): CA 58.615 58.615 58.644 -0.029 RESID 68 (Q): CB 28.262 28.262 28.418 -0.156 RESID 68 (Q): H 8.233 8.233 7.789 0.444 RESID 69 (L): N 119.645 119.645 119.265 0.380 RESID 69 (L): HA 3.900 3.900 4.031 -0.131 RESID 69 (L): C 178.535 178.535 179.388 -0.853 RESID 69 (L): CA 57.332 57.332 57.356 -0.024 RESID 69 (L): CB 41.965 41.965 41.459 0.506 RESID 69 (L): H 7.721 7.721 7.253 0.468 RESID 70 (I): N 120.437 120.437 120.269 0.168 RESID 70 (I): HA 3.298 3.298 3.581 -0.283 RESID 70 (I): C 177.336 177.336 177.816 -0.480 RESID 70 (I): CA 66.231 66.231 65.785 0.446 RESID 70 (I): CB 37.734 37.734 37.548 0.186 RESID 70 (I): H 8.458 8.458 8.376 0.082 RESID 71 (A): N 121.825 121.825 121.047 0.778 RESID 71 (A): HA 3.879 3.879 3.920 -0.041 RESID 71 (A): C 180.151 180.151 179.067 1.084 RESID 71 (A): CA 55.244 55.244 54.998 0.246 RESID 71 (A): CB 17.849 17.849 17.849 0.000 RESID 71 (A): H 7.632 7.632 7.840 -0.208 RESID 72 (A): N 121.620 121.620 121.714 -0.094 RESID 72 (A): HA 1.924 1.924 2.131 -0.207 RESID 72 (A): C 178.786 178.786 178.679 0.107 RESID 72 (A): CA 53.879 53.879 54.213 -0.334 RESID 72 (A): CB 17.248 17.248 17.788 -0.540 RESID 72 (A): H 7.266 7.266 7.498 -0.232 RESID 73 (Y): N 119.594 119.594 119.469 0.125 RESID 73 (Y): HA 4.043 4.043 4.258 -0.215 RESID 73 (Y): C 177.677 177.677 177.870 -0.193 RESID 73 (Y): CA 62.928 62.928 62.310 0.618 RESID 73 (Y): CB 38.989 38.989 38.656 0.333 RESID 73 (Y): H 8.393 8.393 7.763 0.630 RESID 74 (K): N 119.432 119.432 118.906 0.526 RESID 74 (K): HA 3.654 3.654 3.930 -0.276 RESID 74 (K): C 178.462 178.462 178.751 -0.289 RESID 74 (K): CA 60.690 60.690 60.580 0.110 RESID 74 (K): CB 32.548 32.548 32.150 0.398 RESID 74 (K): H 8.848 8.848 8.307 0.541 RESID 75 (D): N 118.658 118.658 119.274 -0.616 RESID 75 (D): HA 4.501 4.501 4.534 -0.033 RESID 75 (D): C 178.569 178.569 178.786 -0.217 RESID 75 (D): CA 57.783 57.783 57.643 0.140 RESID 75 (D): CB 42.743 42.743 41.120 1.623 RESID 75 (D): H 7.609 7.609 7.864 -0.255 RESID 76 (F): N 120.539 120.539 121.637 -1.098 RESID 76 (F): HA 3.725 3.725 3.950 -0.225 RESID 76 (F): C 178.010 178.010 177.017 0.993 RESID 76 (F): CA 61.315 61.315 60.140 1.175 RESID 76 (F): CB 38.857 38.857 38.618 0.239 RESID 76 (F): H 8.659 8.659 8.078 0.581 RESID 77 (C): N 116.419 116.419 116.957 -0.538 RESID 77 (C): HA 3.640 3.640 3.769 -0.129 RESID 77 (C): C 176.347 176.347 177.278 -0.931 RESID 77 (C): CA 62.983 62.983 63.053 -0.070 RESID 77 (C): CB 27.143 27.143 27.279 -0.136 RESID 77 (C): H 8.053 8.053 7.954 0.099 RESID 78 (E): N 117.773 117.773 118.578 -0.805 RESID 78 (E): HA 3.957 3.957 4.249 -0.292 RESID 78 (E): C 177.422 177.422 177.807 -0.385 RESID 78 (E): CA 57.701 57.701 58.117 -0.416 RESID 78 (E): CB 29.750 29.750 29.458 0.292 RESID 78 (E): H 7.814 7.814 7.872 -0.058 RESID 79 (H): N 115.747 115.747 117.185 -1.438 RESID 79 (H): HA 4.590 4.590 4.525 0.065 RESID 79 (H): C 175.733 175.733 175.724 0.009 RESID 79 (H): CA 56.459 56.459 56.462 -0.003 RESID 79 (H): CB 29.600 29.600 30.960 -1.360 RESID 79 (H): H 7.909 7.909 8.083 -0.174 RESID 80 (G): N 109.277 109.277 107.737 1.540 RESID 80 (G): C 174.300 174.300 173.836 0.464 RESID 80 (G): CA 45.909 45.909 44.632 1.277 RESID 80 (G): H 8.060 8.060 7.547 0.513 RESID 81 (T): N 113.584 113.584 113.213 0.371 RESID 81 (T): HA 4.180 4.180 3.335 0.845 RESID 81 (T): C 174.914 174.914 175.748 -0.834 RESID 81 (T): CA 62.177 62.177 61.910 0.267 RESID 81 (T): CB 69.656 69.656 68.645 1.011 RESID 81 (T): H 7.858 7.858 7.370 0.488 RESID 82 (K): N 123.391 123.391 126.398 -3.007 RESID 82 (K): HA 4.276 4.276 4.038 0.238 RESID 82 (K): C 176.807 176.807 176.693 0.114 RESID 82 (K): CA 56.227 56.227 57.735 -1.508 RESID 82 (K): CB 32.698 32.698 32.250 0.448 RESID 82 (K): H 8.304 8.304 8.421 -0.117 RESID 83 (S): N 116.632 116.632 112.334 4.298 RESID 83 (S): HA 4.269 4.269 4.143 0.126 RESID 83 (S): C 175.136 175.136 175.189 -0.053 RESID 83 (S): CA 58.670 58.670 59.937 -1.267 RESID 83 (S): CB 63.774 63.774 63.761 0.013 RESID 83 (S): H 8.253 8.253 7.351 0.902 RESID 84 (G): N 110.588 110.588 108.597 1.991 RESID 84 (G): C 174.163 174.163 173.757 0.406 RESID 84 (G): CA 45.363 45.363 45.622 -0.259 RESID 84 (G): H 8.305 8.305 7.657 0.648 RESID 85 (L): N 120.752 120.752 119.392 1.360 RESID 85 (L): HA 4.208 4.208 4.582 -0.374 RESID 85 (L): C 177.217 177.217 175.973 1.244 RESID 85 (L): CA 55.190 55.190 53.305 1.885 RESID 85 (L): CB 42.306 42.306 41.379 0.927 RESID 85 (L): H 7.957 7.957 7.601 0.356 RESID 86 (N): N 118.981 118.981 119.424 -0.443 RESID 86 (N): HA 4.563 4.563 4.717 -0.154 RESID 86 (N): C 174.982 174.982 174.813 0.169 RESID 86 (N): CA 53.333 53.333 53.428 -0.095 RESID 86 (N): CB 38.594 38.594 38.773 -0.179 RESID 86 (N): H 8.388 8.388 8.564 -0.176 RESID 87 (Q): N 120.769 120.769 119.312 1.457 RESID 87 (Q): HA 4.249 4.249 4.391 -0.142 RESID 87 (Q): C 175.323 175.323 175.790 -0.467 RESID 87 (Q): CA 55.626 55.626 55.889 -0.264 RESID 87 (Q): CB 29.695 29.695 29.125 0.570 RESID 87 (Q): H 8.248 8.248 7.789 0.459 N HA C CA CB H RESID 3 (D): 1.721 -0.341 -0.259 0.842 -0.400 0.268 RESID 4 (S): -0.648 -0.030 -0.720 -1.193 0.573 -0.344 RESID 5 (D): 2.841 0.126 -0.677 -1.680 0.594 -0.165 RESID 6 (K): 1.664 0.031 -2.151 -1.704 0.904 0.254 RESID 7 (E): 4.154 -0.202 -0.968 -0.742 -0.376 0.511 RESID 8 (K): 2.164 -0.337 0.548 1.702 1.234 0.489 RESID 9 (E): 0.060 0.018 -0.307 -0.864 0.687 0.242 RESID 10 (N): 1.565 -0.354 0.425 1.663 1.596 -0.467 RESID 11 (G): 3.259 ----- -0.017 0.747 ----- -0.331 RESID 12 (K): -2.164 -0.162 -0.286 0.735 2.323 -0.136 RESID 13 (M): -1.311 -0.079 -0.539 -1.153 0.084 0.399 RESID 14 (G): 0.528 ----- -0.957 0.004 ----- -0.911 RESID 15 (C): -1.022 -0.570 -1.228 0.544 1.049 -0.756 RESID 16 (W): -7.057 -0.048 1.467 1.180 0.039 -0.699 RESID 17 (S): 6.634 -0.034 -1.184 0.283 -0.078 0.478 RESID 18 (I): -2.462 -0.123 -0.371 0.550 0.464 0.281 RESID 19 (E): 0.207 -0.250 0.125 1.089 -0.577 -0.018 RESID 20 (H): 1.593 -0.181 0.171 1.049 1.992 0.076 RESID 21 (V): -0.296 -0.155 ----- -0.032 -0.442 -0.346 RESID 22 (E): -0.473 -0.354 0.033 1.054 0.544 0.622 RESID 23 (Q): -1.249 -0.469 0.375 0.951 -0.135 -0.323 RESID 24 (Y): -4.596 -0.039 1.210 0.986 0.556 -0.057 RESID 25 (L): 2.963 0.473 0.714 0.858 -0.540 1.079 RESID 26 (G): -0.245 ----- -0.317 0.341 ----- 0.710 RESID 27 (T): -1.330 0.125 2.291 1.087 1.257 0.082 RESID 28 (D): -0.935 -0.249 -0.192 0.429 -0.726 0.153 RESID 29 (E): -1.820 -0.356 0.339 -0.841 -0.465 -0.326 RESID 30 (L): -2.532 -0.627 ----- 1.921 -2.063 -0.669 RESID 31 (P): ----- -0.459 -0.329 0.164 -0.546 ----- RESID 32 (K): 0.153 -0.124 -0.054 0.064 0.846 0.324 RESID 33 (N): -5.232 -0.279 -0.118 -0.344 0.161 0.518 RESID 34 (D): -0.836 -0.178 0.358 0.514 -1.067 -0.333 RESID 35 (L): 0.103 -0.008 -0.462 -0.672 0.647 -0.655 RESID 36 (I): 0.649 -0.366 -0.840 1.002 0.686 0.083 RESID 37 (T): -2.223 -0.110 -0.767 -0.793 0.000 -0.008 RESID 38 (Y): -2.384 -0.239 1.368 0.471 0.168 -0.491 RESID 39 (L): 1.166 -0.289 -0.957 -0.757 -0.385 -0.087 RESID 40 (Q): -0.042 -0.181 0.610 1.227 -0.438 0.523 RESID 41 (K): -3.893 -0.126 -0.280 -0.971 0.648 -0.082 RESID 42 (N): -1.847 0.002 -1.468 -0.032 1.567 -0.794 RESID 43 (A): 0.321 0.219 -0.854 -0.397 2.559 0.525 RESID 44 (D): -2.588 -0.044 -1.921 -1.406 0.383 -0.200 RESID 45 (A): -2.724 -0.110 0.984 0.600 -0.043 -0.205 RESID 46 (A): -0.796 -0.267 0.852 0.575 -0.289 -0.060 RESID 47 (F): 3.771 -0.006 0.501 0.435 -0.516 0.102 RESID 48 (L): -0.576 -0.244 0.224 0.534 -0.029 0.662 RESID 49 (R): -0.318 -0.076 1.177 0.210 -0.170 0.038 RESID 50 (H): 2.106 -0.266 0.815 1.047 0.120 0.406 RESID 51 (W): -2.022 -0.643 -1.742 0.174 -0.927 0.092 RESID 52 (K): 2.319 -0.011 0.166 -0.070 -1.373 -0.282 RESID 53 (L): 1.901 0.044 -1.492 -1.884 1.661 0.345 RESID 54 (T): -5.260 0.090 -1.750 -2.403 0.796 -0.502 RESID 55 (G): 0.103 ----- -0.064 -0.294 ----- 0.541 RESID 56 (T): -4.986 -0.027 ----- -0.159 0.379 0.081 RESID 57 (N): ----- -0.361 ----- 0.858 -0.452 ----- RESID 58 (K): -1.793 -0.243 -0.316 -0.450 0.171 0.684 RESID 59 (S): 0.732 -0.225 -0.438 -0.206 0.220 0.004 RESID 60 (I): 1.172 0.002 -0.241 -0.466 0.559 0.382 RESID 61 (R): -2.334 -0.237 -0.477 -0.045 0.219 -0.209 RESID 62 (K): -2.018 -0.045 -0.422 -1.173 0.370 -0.527 RESID 63 (N): 0.126 -0.054 -0.846 -0.174 0.373 -0.211 RESID 64 (R): -1.348 0.458 -0.248 -1.574 1.381 0.011 RESID 65 (N): -0.132 0.026 ----- -1.585 -1.275 -0.040 RESID 66 (C): ----- -0.285 -0.519 3.147 -0.739 ----- RESID 67 (S): -1.186 ----- 0.405 ----- -0.157 -0.187 RESID 68 (Q): 2.822 -0.120 0.123 -0.029 -0.156 0.444 RESID 69 (L): 0.380 -0.131 -0.853 -0.024 0.506 0.468 RESID 70 (I): 0.168 -0.283 -0.480 0.446 0.186 0.082 RESID 71 (A): 0.778 -0.041 1.084 0.246 0.000 -0.208 RESID 72 (A): -0.094 -0.207 0.107 -0.334 -0.540 -0.232 RESID 73 (Y): 0.125 -0.215 -0.193 0.618 0.333 0.630 RESID 74 (K): 0.526 -0.276 -0.289 0.110 0.398 0.541 RESID 75 (D): -0.616 -0.033 -0.217 0.140 1.623 -0.255 RESID 76 (F): -1.098 -0.225 0.993 1.175 0.239 0.581 RESID 77 (C): -0.538 -0.129 -0.931 -0.070 -0.136 0.099 RESID 78 (E): -0.805 -0.292 -0.385 -0.416 0.292 -0.058 RESID 79 (H): -1.438 0.065 0.009 -0.003 -1.360 -0.174 RESID 80 (G): 1.540 ----- 0.464 1.277 ----- 0.513 RESID 81 (T): 0.371 0.845 -0.834 0.267 1.011 0.488 RESID 82 (K): -3.007 0.238 0.114 -1.508 0.448 -0.117 RESID 83 (S): 4.298 0.126 -0.053 -1.267 0.013 0.902 RESID 84 (G): 1.991 ----- 0.406 -0.259 ----- 0.648 RESID 85 (L): 1.360 -0.374 1.244 1.885 0.927 0.356 RESID 86 (N): -0.443 -0.154 0.169 -0.095 -0.179 -0.176 RESID 87 (Q): 1.457 -0.142 -0.467 -0.264 0.570 0.459 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 83 Average Difference: 0.311 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 91 Average Difference: 0.083 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 81 Average Difference: 0.139 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 85 Average Difference: -0.083 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 80 Average Difference: -0.247 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 83 Average Difference: -0.065 +/- 0.423 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 124.826 -2.712 RESID 2 (K): HA 4.229 4.229 4.618 -0.389 RESID 2 (K): C 176.466 176.466 175.716 0.750 RESID 2 (K): CA 56.363 56.363 56.813 -0.450 RESID 2 (K): CB 33.080 33.080 33.455 -0.375 RESID 2 (K): H 8.503 8.503 8.391 0.112 RESID 3 (D): N 121.910 121.910 125.110 -3.200 RESID 3 (D): HA 4.447 4.447 4.510 -0.063 RESID 3 (D): C 176.534 176.534 177.688 -1.154 RESID 3 (D): CA 54.971 54.971 55.590 -0.619 RESID 3 (D): CB 40.832 40.832 41.014 -0.182 RESID 3 (D): H 8.282 8.282 8.777 -0.495 RESID 4 (S): N 115.202 115.202 114.578 0.624 RESID 4 (S): HA 4.271 4.271 4.223 0.048 RESID 4 (S): C 174.641 174.641 175.484 -0.843 RESID 4 (S): CA 58.820 58.820 60.030 -1.210 RESID 4 (S): CB 63.542 63.542 62.628 0.914 RESID 4 (S): H 8.122 8.122 8.338 -0.216 RESID 5 (D): N 122.233 122.233 121.416 0.817 RESID 5 (D): HA 4.488 4.488 4.417 0.071 RESID 5 (D): C 176.466 176.466 176.967 -0.501 RESID 5 (D): CA 54.862 54.862 56.161 -1.299 RESID 5 (D): CB 40.777 40.777 41.127 -0.350 RESID 5 (D): H 8.214 8.214 7.635 0.579 RESID 6 (K): N 120.565 120.565 118.305 2.260 RESID 6 (K): HA 4.147 4.147 4.004 0.143 RESID 6 (K): C 176.867 176.867 179.019 -2.152 RESID 6 (K): CA 56.538 56.538 59.072 -2.534 RESID 6 (K): CB 33.002 33.002 32.642 0.360 RESID 6 (K): H 7.948 7.948 7.675 0.273 RESID 7 (E): N 121.169 121.169 116.029 5.140 RESID 7 (E): HA 4.119 4.119 4.290 -0.171 RESID 7 (E): C 176.415 176.415 177.510 -1.095 RESID 7 (E): CA 56.647 56.647 57.758 -1.111 RESID 7 (E): CB 29.992 29.992 29.617 0.375 RESID 7 (E): H 8.221 8.221 7.775 0.446 RESID 8 (K): N 121.501 121.501 118.629 2.872 RESID 8 (K): HA 4.186 4.186 4.431 -0.245 RESID 8 (K): C 176.560 176.560 176.495 0.065 RESID 8 (K): CA 56.238 56.238 54.766 1.472 RESID 8 (K): CB 33.082 33.082 31.844 1.238 RESID 8 (K): H 8.075 8.075 7.280 0.795 RESID 9 (E): N 121.688 121.688 118.909 2.779 RESID 9 (E): HA 4.146 4.146 4.257 -0.111 RESID 9 (E): C 175.306 175.306 176.789 -1.483 RESID 9 (E): CA 56.554 56.554 56.444 0.110 RESID 9 (E): CB 30.623 30.623 30.482 0.141 RESID 9 (E): H 8.283 8.283 7.356 0.927 RESID 10 (N): N 124.685 124.685 121.260 3.425 RESID 10 (N): HA 4.337 4.337 4.550 -0.213 RESID 10 (N): C 176.279 176.279 176.754 -0.475 RESID 10 (N): CA 54.753 54.753 54.326 0.427 RESID 10 (N): CB 40.723 40.723 38.692 2.031 RESID 10 (N): H 7.949 7.949 8.485 -0.536 RESID 11 (G): N 114.180 114.180 115.397 -1.217 RESID 11 (G): C 174.419 174.419 175.015 -0.596 RESID 11 (G): CA 45.527 45.527 46.227 -0.700 RESID 11 (G): H 8.212 8.212 8.739 -0.527 RESID 12 (K): N 120.650 120.650 125.906 -5.256 RESID 12 (K): HA 4.186 4.186 4.576 -0.390 RESID 12 (K): C 176.406 176.406 174.956 1.450 RESID 12 (K): CA 56.265 56.265 55.210 1.055 RESID 12 (K): CB 33.002 33.002 30.845 2.157 RESID 12 (K): H 8.191 8.191 7.955 0.236 RESID 13 (M): N 120.939 120.939 118.840 2.099 RESID 13 (M): HA 4.296 4.296 5.572 -1.276 RESID 13 (M): C 176.355 176.355 176.783 -0.428 RESID 13 (M): CA 55.176 55.176 53.029 2.147 RESID 13 (M): CB 32.875 32.875 35.309 -2.434 RESID 13 (M): H 8.201 8.201 7.702 0.499 RESID 14 (G): N 109.158 109.158 107.530 1.628 RESID 14 (G): C 173.088 173.088 173.880 -0.792 RESID 14 (G): CA 44.885 44.885 45.296 -0.411 RESID 14 (G): H 7.737 7.737 8.607 -0.871 RESID 15 (C): N 116.564 116.564 118.333 -1.769 RESID 15 (C): HA 3.886 3.886 4.240 -0.354 RESID 15 (C): C 173.720 173.720 174.818 -1.098 RESID 15 (C): CA 57.742 57.742 57.248 0.494 RESID 15 (C): CB 27.361 27.361 25.646 1.715 RESID 15 (C): H 6.996 6.996 7.526 -0.530 RESID 16 (W): N 118.113 118.113 125.700 -7.587 RESID 16 (W): HA 4.539 4.539 4.675 -0.136 RESID 16 (W): C 177.733 177.733 176.067 1.666 RESID 16 (W): CA 57.032 57.032 55.990 1.042 RESID 16 (W): CB 30.282 30.282 30.256 0.026 RESID 16 (W): H 6.691 6.691 7.414 -0.723 RESID 17 (S): N 121.782 121.782 112.805 8.977 RESID 17 (S): HA 4.590 4.590 4.814 -0.224 RESID 17 (S): C 175.037 175.037 176.136 -1.099 RESID 17 (S): CA 57.892 57.892 57.323 0.569 RESID 17 (S): CB 64.225 64.225 65.241 -1.016 RESID 17 (S): H 9.164 9.164 8.533 0.631 RESID 18 (I): N 122.378 122.378 123.040 -0.662 RESID 18 (I): HA 3.770 3.770 3.865 -0.095 RESID 18 (I): C 177.541 177.541 177.986 -0.445 RESID 18 (I): CA 65.208 65.208 64.613 0.595 RESID 18 (I): CB 37.488 37.488 37.105 0.383 RESID 18 (I): H 9.017 9.017 9.207 -0.190 RESID 19 (E): N 118.734 118.734 118.733 0.001 RESID 19 (E): HA 4.051 4.051 4.128 -0.077 RESID 19 (E): C 178.923 178.923 178.730 0.193 RESID 19 (E): CA 60.065 60.065 59.132 0.933 RESID 19 (E): CB 28.540 28.540 29.131 -0.591 RESID 19 (E): H 8.838 8.838 8.839 -0.001 RESID 20 (H): N 121.433 121.433 119.796 1.637 RESID 20 (H): HA 4.091 4.091 4.323 -0.232 RESID 20 (H): C 177.234 177.234 177.154 0.080 RESID 20 (H): CA 60.471 60.471 59.448 1.023 RESID 20 (H): CB 31.538 31.538 29.440 2.098 RESID 20 (H): H 8.073 8.073 8.131 -0.058 RESID 21 (V): N 118.624 118.624 118.795 -0.171 RESID 21 (V): HA 3.004 3.004 3.229 -0.225 RESID 21 (V): CA 66.640 66.640 66.360 0.280 RESID 21 (V): CB 31.183 31.183 31.148 0.035 RESID 21 (V): H 7.716 7.716 7.808 -0.092 RESID 22 (E): N 116.998 116.998 116.869 0.129 RESID 22 (E): HA 3.626 3.626 3.907 -0.281 RESID 22 (E): C 178.718 178.718 178.192 0.526 RESID 22 (E): CA 59.884 59.884 58.770 1.114 RESID 22 (E): CB 29.859 29.859 29.311 0.548 RESID 22 (E): H 8.585 8.585 7.941 0.644 RESID 23 (Q): N 115.542 115.542 116.902 -1.360 RESID 23 (Q): HA 3.722 3.722 4.129 -0.407 RESID 23 (Q): C 177.763 177.763 177.849 -0.086 RESID 23 (Q): CA 57.878 57.878 57.355 0.523 RESID 23 (Q): CB 29.012 29.012 29.239 -0.227 RESID 23 (Q): H 7.515 7.515 7.757 -0.242 RESID 24 (Y): N 112.086 112.086 116.440 -4.354 RESID 24 (Y): HA 4.406 4.406 4.393 0.013 RESID 24 (Y): C 176.897 176.897 175.651 1.246 RESID 24 (Y): CA 58.520 58.520 57.877 0.643 RESID 24 (Y): CB 39.767 39.767 38.710 1.057 RESID 24 (Y): H 7.797 7.797 7.684 0.113 RESID 25 (L): N 124.285 124.285 121.362 2.923 RESID 25 (L): HA 4.426 4.426 4.064 0.362 RESID 25 (L): C 178.206 178.206 177.436 0.770 RESID 25 (L): CA 57.223 57.223 56.163 1.060 RESID 25 (L): CB 40.655 40.655 41.086 -0.431 RESID 25 (L): H 8.611 8.611 7.552 1.059 RESID 26 (G): N 112.197 112.197 112.810 -0.613 RESID 26 (G): C 174.078 174.078 174.626 -0.548 RESID 26 (G): CA 44.967 44.967 44.611 0.356 RESID 26 (G): H 8.927 8.927 8.708 0.219 RESID 27 (T): N 111.235 111.235 114.129 -2.894 RESID 27 (T): HA 4.679 4.679 4.463 0.216 RESID 27 (T): C 176.040 176.040 174.149 1.891 RESID 27 (T): CA 60.635 60.635 61.301 -0.666 RESID 27 (T): CB 72.509 72.509 70.921 1.588 RESID 27 (T): H 7.642 7.642 7.611 0.031 RESID 28 (D): N 119.211 119.211 118.360 0.851 RESID 28 (D): HA 4.180 4.180 4.469 -0.289 RESID 28 (D): C 177.080 177.080 177.758 -0.678 RESID 28 (D): CA 56.882 56.882 55.929 0.953 RESID 28 (D): CB 40.286 40.286 41.060 -0.775 RESID 28 (D): H 8.746 8.746 8.596 0.150 RESID 29 (E): N 116.206 116.206 118.786 -2.580 RESID 29 (E): HA 3.907 3.907 4.181 -0.274 RESID 29 (E): C 176.859 176.859 177.012 -0.153 RESID 29 (E): CA 57.059 57.059 57.889 -0.830 RESID 29 (E): CB 30.048 30.048 29.997 0.051 RESID 29 (E): H 7.549 7.549 8.111 -0.562 RESID 30 (L): N 117.943 117.943 119.894 -1.951 RESID 30 (L): HA 4.204 4.204 4.777 -0.573 RESID 30 (L): CA 53.214 53.214 51.792 1.422 RESID 30 (L): CB 41.569 41.569 43.003 -1.434 RESID 30 (L): H 6.896 6.896 7.540 -0.644 RESID 31 (P): HA 4.235 4.235 4.843 -0.608 RESID 31 (P): C 177.690 177.690 177.622 0.068 RESID 31 (P): CA 62.587 62.587 62.471 0.116 RESID 31 (P): CB 32.234 32.234 32.866 -0.632 RESID 32 (K): N 122.003 122.003 121.876 0.127 RESID 32 (K): HA 3.661 3.661 3.826 -0.165 RESID 32 (K): C 178.650 178.650 178.827 -0.177 RESID 32 (K): CA 60.799 60.799 61.191 -0.392 RESID 32 (K): CB 32.930 32.930 32.178 0.752 RESID 32 (K): H 9.005 9.005 8.553 0.452 RESID 33 (N): N 112.554 112.554 116.236 -3.682 RESID 33 (N): HA 4.296 4.296 4.439 -0.143 RESID 33 (N): C 177.166 177.166 177.213 -0.047 RESID 33 (N): CA 56.227 56.227 56.741 -0.514 RESID 33 (N): CB 38.375 38.375 38.153 0.222 RESID 33 (N): H 9.009 9.009 8.559 0.450 RESID 34 (D): N 119.628 119.628 119.894 -0.266 RESID 34 (D): HA 4.337 4.337 4.563 -0.226 RESID 34 (D): C 178.735 178.735 178.341 0.394 RESID 34 (D): CA 57.332 57.332 56.868 0.464 RESID 34 (D): CB 39.645 39.645 40.950 -1.306 RESID 34 (D): H 7.336 7.336 7.579 -0.243 RESID 35 (L): N 121.739 121.739 121.672 0.067 RESID 35 (L): HA 4.160 4.160 4.224 -0.064 RESID 35 (L): C 177.967 177.967 178.336 -0.369 RESID 35 (L): CA 57.701 57.701 58.131 -0.430 RESID 35 (L): CB 42.251 42.251 41.621 0.630 RESID 35 (L): H 6.746 6.746 7.454 -0.708 RESID 36 (I): N 118.743 118.743 118.862 -0.119 RESID 36 (I): HA 3.278 3.278 3.644 -0.366 RESID 36 (I): C 177.319 177.319 178.210 -0.891 RESID 36 (I): CA 66.640 66.640 65.725 0.915 RESID 36 (I): CB 38.389 38.389 37.634 0.755 RESID 36 (I): H 8.091 8.091 8.110 -0.019 RESID 37 (T): N 114.997 114.997 116.862 -1.865 RESID 37 (T): HA 3.996 3.996 4.218 -0.222 RESID 37 (T): C 175.733 175.733 176.694 -0.961 RESID 37 (T): CA 66.558 66.558 66.871 -0.313 RESID 37 (T): CB 68.769 68.769 68.639 0.130 RESID 37 (T): H 8.255 8.255 8.091 0.164 RESID 38 (Y): N 120.803 120.803 123.437 -2.634 RESID 38 (Y): HA 3.948 3.948 4.167 -0.219 RESID 38 (Y): C 178.752 178.752 177.477 1.275 RESID 38 (Y): CA 62.614 62.614 62.078 0.535 RESID 38 (Y): CB 38.703 38.703 38.389 0.314 RESID 38 (Y): H 7.643 7.643 8.261 -0.618 RESID 39 (L): N 119.424 119.424 119.183 0.241 RESID 39 (L): HA 3.449 3.449 3.718 -0.269 RESID 39 (L): C 178.172 178.172 179.075 -0.903 RESID 39 (L): CA 58.015 58.015 58.165 -0.150 RESID 39 (L): CB 41.351 41.351 41.614 -0.263 RESID 39 (L): H 8.163 8.163 8.226 -0.063 RESID 40 (Q): N 116.368 116.368 116.275 0.093 RESID 40 (Q): HA 3.955 3.955 4.099 -0.144 RESID 40 (Q): C 178.087 178.087 177.418 0.669 RESID 40 (Q): CA 59.284 59.284 58.046 1.238 RESID 40 (Q): CB 28.167 28.167 28.578 -0.410 RESID 40 (Q): H 8.608 8.608 8.017 0.591 RESID 41 (K): N 115.406 115.406 119.136 -3.730 RESID 41 (K): HA 4.091 4.091 4.193 -0.102 RESID 41 (K): C 177.524 177.524 177.518 0.006 RESID 41 (K): CA 57.551 57.551 58.364 -0.813 RESID 41 (K): CB 33.230 33.230 32.546 0.684 RESID 41 (K): H 7.745 7.745 7.745 -0.000 RESID 42 (N): N 113.618 113.618 115.310 -1.692 RESID 42 (N): HA 4.638 4.638 4.563 0.075 RESID 42 (N): C 173.805 173.805 175.088 -1.283 RESID 42 (N): CA 54.753 54.753 54.569 0.184 RESID 42 (N): CB 41.542 41.542 40.167 1.375 RESID 42 (N): H 7.093 7.093 7.825 -0.732 RESID 43 (A): N 123.067 123.067 122.135 0.932 RESID 43 (A): HA 4.584 4.584 4.277 0.307 RESID 43 (A): C 175.698 175.698 176.918 -1.220 RESID 43 (A): CA 51.095 51.095 51.402 -0.307 RESID 43 (A): CB 21.834 21.834 18.918 2.916 RESID 43 (A): H 8.173 8.173 7.367 0.806 RESID 44 (D): N 117.619 117.619 120.260 -2.641 RESID 44 (D): HA 4.570 4.570 4.583 -0.013 RESID 44 (D): C 175.954 175.954 177.811 -1.857 RESID 44 (D): CA 52.788 52.788 54.251 -1.463 RESID 44 (D): CB 42.415 42.415 41.846 0.569 RESID 44 (D): H 8.144 8.144 8.350 -0.206 RESID 45 (A): N 121.671 121.671 124.552 -2.881 RESID 45 (A): HA 3.968 3.968 4.096 -0.128 RESID 45 (A): C 180.168 180.168 179.171 0.997 RESID 45 (A): CA 55.799 55.799 55.084 0.715 RESID 45 (A): CB 18.504 18.504 18.605 -0.101 RESID 45 (A): H 8.438 8.438 8.627 -0.189 RESID 46 (A): N 120.241 120.241 121.326 -1.085 RESID 46 (A): HA 3.961 3.961 4.183 -0.222 RESID 46 (A): C 180.526 180.526 179.621 0.905 RESID 46 (A): CA 55.299 55.299 54.765 0.534 RESID 46 (A): CB 17.903 17.903 18.143 -0.240 RESID 46 (A): H 8.331 8.331 8.406 -0.075 RESID 47 (F): N 122.948 122.948 119.209 3.739 RESID 47 (F): HA 4.290 4.290 4.318 -0.028 RESID 47 (F): C 177.558 177.558 177.352 0.206 RESID 47 (F): CA 61.741 61.741 61.819 -0.078 RESID 47 (F): CB 39.194 39.194 39.758 -0.564 RESID 47 (F): H 8.123 8.123 7.935 0.188 RESID 48 (L): N 118.692 118.692 118.417 0.275 RESID 48 (L): HA 3.914 3.914 4.221 -0.307 RESID 48 (L): C 179.435 179.435 179.551 -0.116 RESID 48 (L): CA 57.974 57.974 57.175 0.799 RESID 48 (L): CB 40.840 40.840 40.580 0.261 RESID 48 (L): H 8.280 8.280 7.744 0.536 RESID 49 (R): N 117.807 117.807 117.393 0.414 RESID 49 (R): HA 3.934 3.934 4.161 -0.227 RESID 49 (R): C 180.015 180.015 178.006 2.009 RESID 49 (R): CA 59.502 59.502 58.620 0.882 RESID 49 (R): CB 29.798 29.798 30.015 -0.217 RESID 49 (R): H 8.229 8.229 8.114 0.115 RESID 50 (H): N 121.126 121.126 119.086 2.040 RESID 50 (H): HA 3.886 3.886 4.288 -0.402 RESID 50 (H): C 176.944 176.944 176.050 0.894 RESID 50 (H): CA 59.666 59.666 58.498 1.168 RESID 50 (H): CB 29.968 29.968 30.535 -0.567 RESID 50 (H): H 8.101 8.101 7.782 0.319 RESID 51 (W): N 114.844 114.844 118.510 -3.666 RESID 51 (W): HA 4.105 4.105 4.489 -0.384 RESID 51 (W): C 173.481 173.481 174.975 -1.494 RESID 51 (W): CA 57.046 57.046 56.966 0.080 RESID 51 (W): CB 29.095 29.095 30.059 -0.964 RESID 51 (W): H 7.653 7.653 7.761 -0.108 RESID 52 (K): N 115.576 115.576 114.048 1.528 RESID 52 (K): HA 3.952 3.952 3.942 0.010 RESID 52 (K): C 176.108 176.108 177.026 -0.918 RESID 52 (K): CA 57.223 57.223 57.152 0.071 RESID 52 (K): CB 28.071 28.071 29.179 -1.108 RESID 52 (K): H 7.511 7.511 7.605 -0.094 RESID 53 (L): N 118.190 118.190 116.401 1.789 RESID 53 (L): HA 4.542 4.542 4.362 0.180 RESID 53 (L): C 175.801 175.801 177.285 -1.484 RESID 53 (L): CA 52.774 52.774 55.337 -2.563 RESID 53 (L): CB 42.784 42.784 40.933 1.851 RESID 53 (L): H 8.737 8.737 8.269 0.468 RESID 54 (T): N 108.341 108.341 113.012 -4.671 RESID 54 (T): HA 4.372 4.372 4.248 0.124 RESID 54 (T): C 174.146 174.146 175.839 -1.693 RESID 54 (T): CA 60.772 60.772 63.355 -2.583 RESID 54 (T): CB 69.970 69.970 69.162 0.808 RESID 54 (T): H 7.110 7.110 7.656 -0.546 RESID 55 (G): N 109.311 109.311 109.153 0.158 RESID 55 (G): C 173.583 173.583 173.575 0.008 RESID 55 (G): CA 43.985 43.985 44.463 -0.478 RESID 55 (G): H 8.299 8.299 7.449 0.850 RESID 56 (T): N 109.652 109.652 113.869 -4.217 RESID 56 (T): HA 4.222 4.222 4.321 -0.099 RESID 56 (T): CA 61.195 61.195 61.719 -0.524 RESID 56 (T): CB 70.257 70.257 70.091 0.166 RESID 56 (T): H 8.153 8.153 8.117 0.036 RESID 57 (N): HA 4.064 4.064 4.446 -0.382 RESID 57 (N): CA 56.882 56.882 56.114 0.768 RESID 57 (N): CB 37.993 37.993 38.375 -0.382 RESID 58 (K): N 118.130 118.130 120.997 -2.867 RESID 58 (K): HA 3.777 3.777 4.007 -0.230 RESID 58 (K): C 178.377 178.377 178.577 -0.200 RESID 58 (K): CA 59.502 59.502 59.839 -0.337 RESID 58 (K): CB 32.425 32.425 32.380 0.045 RESID 58 (K): H 8.315 8.315 7.613 0.702 RESID 59 (S): N 115.440 115.440 115.289 0.151 RESID 59 (S): HA 4.071 4.071 4.255 -0.184 RESID 59 (S): C 176.586 176.586 176.958 -0.372 RESID 59 (S): CA 60.922 60.922 61.438 -0.515 RESID 59 (S): CB 62.942 62.942 62.581 0.360 RESID 59 (S): H 7.742 7.742 7.728 0.014 RESID 60 (I): N 123.459 123.459 122.420 1.039 RESID 60 (I): HA 3.772 3.772 3.707 0.065 RESID 60 (I): C 177.567 177.567 177.528 0.039 RESID 60 (I): CA 64.751 64.751 65.629 -0.879 RESID 60 (I): CB 38.355 38.355 37.715 0.640 RESID 60 (I): H 8.052 8.052 7.840 0.212 RESID 61 (R): N 116.845 116.845 118.876 -2.031 RESID 61 (R): HA 3.751 3.751 4.104 -0.353 RESID 61 (R): C 177.336 177.336 178.067 -0.731 RESID 61 (R): CA 59.489 59.489 59.072 0.417 RESID 61 (R): CB 30.002 30.002 29.781 0.221 RESID 61 (R): H 8.151 8.151 8.252 -0.101 RESID 62 (K): N 116.070 116.070 120.103 -4.033 RESID 62 (K): HA 4.098 4.098 4.129 -0.031 RESID 62 (K): C 177.592 177.592 178.516 -0.924 RESID 62 (K): CA 57.537 57.537 58.879 -1.342 RESID 62 (K): CB 32.862 32.862 32.294 0.569 RESID 62 (K): H 7.322 7.322 7.937 -0.615 RESID 63 (N): N 115.627 115.627 114.952 0.675 RESID 63 (N): HA 4.686 4.686 4.697 -0.011 RESID 63 (N): C 175.101 175.101 175.921 -0.820 RESID 63 (N): CA 53.989 53.989 54.509 -0.520 RESID 63 (N): CB 40.231 40.231 39.795 0.436 RESID 63 (N): H 7.837 7.837 8.035 -0.198 RESID 64 (R): N 119.833 119.833 120.216 -0.383 RESID 64 (R): HA 4.871 4.871 4.444 0.427 RESID 64 (R): C 175.046 175.046 174.765 0.281 RESID 64 (R): CA 53.637 53.637 55.693 -2.056 RESID 64 (R): CB 31.749 31.749 31.456 0.293 RESID 64 (R): H 8.001 8.001 8.075 -0.074 RESID 65 (N): N 120.471 120.471 119.357 1.114 RESID 65 (N): HA 4.697 4.697 4.975 -0.278 RESID 65 (N): CA 51.310 51.310 52.686 -1.376 RESID 65 (N): CB 39.117 39.117 41.034 -1.917 RESID 65 (N): H 8.537 8.537 8.459 0.078 RESID 66 (C): HA 3.852 3.852 4.173 -0.321 RESID 66 (C): C 176.023 176.023 176.733 -0.710 RESID 66 (C): CA 64.784 64.784 61.338 3.446 RESID 66 (C): CB 26.788 26.788 27.752 -0.964 RESID 67 (S): N 115.287 115.287 117.247 -1.960 RESID 67 (S): C 177.532 177.532 177.005 0.527 RESID 67 (S): CB 62.148 62.148 62.336 -0.188 RESID 67 (S): H 8.319 8.319 8.481 -0.162 RESID 68 (Q): N 123.110 123.110 120.097 3.013 RESID 68 (Q): HA 4.153 4.153 4.206 -0.053 RESID 68 (Q): C 178.701 178.701 178.568 0.133 RESID 68 (Q): CA 58.615 58.615 58.233 0.382 RESID 68 (Q): CB 28.262 28.262 28.424 -0.162 RESID 68 (Q): H 8.233 8.233 7.656 0.577 RESID 69 (L): N 119.645 119.645 120.556 -0.911 RESID 69 (L): HA 3.900 3.900 4.038 -0.138 RESID 69 (L): C 178.535 178.535 179.091 -0.556 RESID 69 (L): CA 57.332 57.332 57.723 -0.391 RESID 69 (L): CB 41.965 41.965 41.525 0.440 RESID 69 (L): H 7.721 7.721 7.378 0.343 RESID 70 (I): N 120.437 120.437 120.120 0.317 RESID 70 (I): HA 3.298 3.298 3.594 -0.296 RESID 70 (I): C 177.336 177.336 177.880 -0.544 RESID 70 (I): CA 66.231 66.231 65.941 0.290 RESID 70 (I): CB 37.734 37.734 37.335 0.399 RESID 70 (I): H 8.458 8.458 8.268 0.190 RESID 71 (A): N 121.825 121.825 121.557 0.268 RESID 71 (A): HA 3.879 3.879 3.989 -0.110 RESID 71 (A): C 180.151 180.151 179.269 0.882 RESID 71 (A): CA 55.244 55.244 55.164 0.080 RESID 71 (A): CB 17.849 17.849 17.906 -0.057 RESID 71 (A): H 7.632 7.632 7.906 -0.274 RESID 72 (A): N 121.620 121.620 121.017 0.603 RESID 72 (A): HA 1.924 1.924 2.935 -1.011 RESID 72 (A): C 178.786 178.786 178.966 -0.180 RESID 72 (A): CA 53.879 53.879 53.957 -0.078 RESID 72 (A): CB 17.248 17.248 17.781 -0.533 RESID 72 (A): H 7.266 7.266 7.509 -0.243 RESID 73 (Y): N 119.594 119.594 119.656 -0.062 RESID 73 (Y): HA 4.043 4.043 4.261 -0.218 RESID 73 (Y): C 177.677 177.677 178.000 -0.323 RESID 73 (Y): CA 62.928 62.928 62.392 0.536 RESID 73 (Y): CB 38.989 38.989 38.737 0.252 RESID 73 (Y): H 8.393 8.393 8.102 0.291 RESID 74 (K): N 119.432 119.432 118.933 0.499 RESID 74 (K): HA 3.654 3.654 3.978 -0.324 RESID 74 (K): C 178.462 178.462 178.566 -0.104 RESID 74 (K): CA 60.690 60.690 60.453 0.236 RESID 74 (K): CB 32.548 32.548 32.258 0.291 RESID 74 (K): H 8.848 8.848 8.369 0.479 RESID 75 (D): N 118.658 118.658 119.248 -0.590 RESID 75 (D): HA 4.501 4.501 4.579 -0.078 RESID 75 (D): C 178.569 178.569 178.778 -0.209 RESID 75 (D): CA 57.783 57.783 57.220 0.563 RESID 75 (D): CB 42.743 42.743 41.016 1.727 RESID 75 (D): H 7.609 7.609 8.058 -0.449 RESID 76 (F): N 120.539 120.539 121.422 -0.883 RESID 76 (F): HA 3.725 3.725 4.079 -0.354 RESID 76 (F): C 178.010 178.010 177.226 0.784 RESID 76 (F): CA 61.315 61.315 60.190 1.125 RESID 76 (F): CB 38.857 38.857 38.869 -0.012 RESID 76 (F): H 8.659 8.659 8.199 0.460 RESID 77 (C): N 116.419 116.419 117.925 -1.506 RESID 77 (C): HA 3.640 3.640 3.848 -0.208 RESID 77 (C): C 176.347 176.347 176.324 0.023 RESID 77 (C): CA 62.983 62.983 61.618 1.365 RESID 77 (C): CB 27.143 27.143 26.864 0.279 RESID 77 (C): H 8.053 8.053 7.874 0.179 RESID 78 (E): N 117.773 117.773 117.923 -0.150 RESID 78 (E): HA 3.957 3.957 4.360 -0.403 RESID 78 (E): C 177.422 177.422 177.640 -0.218 RESID 78 (E): CA 57.701 57.701 57.740 -0.039 RESID 78 (E): CB 29.750 29.750 29.818 -0.068 RESID 78 (E): H 7.814 7.814 8.090 -0.276 RESID 79 (H): N 115.747 115.747 117.392 -1.645 RESID 79 (H): HA 4.590 4.590 4.551 0.039 RESID 79 (H): C 175.733 175.733 175.759 -0.026 RESID 79 (H): CA 56.459 56.459 56.252 0.207 RESID 79 (H): CB 29.600 29.600 31.002 -1.402 RESID 79 (H): H 7.909 7.909 8.029 -0.120 RESID 80 (G): N 109.277 109.277 108.599 0.678 RESID 80 (G): C 174.300 174.300 173.715 0.585 RESID 80 (G): CA 45.909 45.909 44.666 1.243 RESID 80 (G): H 8.060 8.060 7.592 0.468 RESID 81 (T): N 113.584 113.584 113.590 -0.006 RESID 81 (T): HA 4.180 4.180 3.158 1.022 RESID 81 (T): C 174.914 174.914 175.738 -0.824 RESID 81 (T): CA 62.177 62.177 61.587 0.590 RESID 81 (T): CB 69.656 69.656 68.454 1.202 RESID 81 (T): H 7.858 7.858 7.362 0.496 RESID 82 (K): N 123.391 123.391 126.547 -3.156 RESID 82 (K): HA 4.276 4.276 4.158 0.118 RESID 82 (K): C 176.807 176.807 177.078 -0.271 RESID 82 (K): CA 56.227 56.227 57.426 -1.199 RESID 82 (K): CB 32.698 32.698 31.891 0.807 RESID 82 (K): H 8.304 8.304 8.423 -0.119 RESID 83 (S): N 116.632 116.632 115.154 1.478 RESID 83 (S): HA 4.269 4.269 4.247 0.022 RESID 83 (S): C 175.136 175.136 175.161 -0.025 RESID 83 (S): CA 58.670 58.670 59.038 -0.368 RESID 83 (S): CB 63.774 63.774 63.679 0.095 RESID 83 (S): H 8.253 8.253 7.400 0.853 RESID 84 (G): N 110.588 110.588 108.902 1.686 RESID 84 (G): C 174.163 174.163 174.166 -0.003 RESID 84 (G): CA 45.363 45.363 45.151 0.212 RESID 84 (G): H 8.305 8.305 7.669 0.636 RESID 85 (L): N 120.752 120.752 120.857 -0.105 RESID 85 (L): HA 4.208 4.208 4.171 0.037 RESID 85 (L): C 177.217 177.217 176.487 0.730 RESID 85 (L): CA 55.190 55.190 53.996 1.194 RESID 85 (L): CB 42.306 42.306 40.092 2.214 RESID 85 (L): H 7.957 7.957 7.839 0.118 RESID 86 (N): N 118.981 118.981 122.881 -3.900 RESID 86 (N): HA 4.563 4.563 4.717 -0.154 RESID 86 (N): C 174.982 174.982 174.639 0.343 RESID 86 (N): CA 53.333 53.333 52.775 0.558 RESID 86 (N): CB 38.594 38.594 38.050 0.544 RESID 86 (N): H 8.388 8.388 8.103 0.285 RESID 87 (Q): N 120.769 120.769 123.203 -2.434 RESID 87 (Q): HA 4.249 4.249 4.319 -0.070 RESID 87 (Q): C 175.323 175.323 175.762 -0.439 RESID 87 (Q): CA 55.626 55.626 56.325 -0.699 RESID 87 (Q): CB 29.695 29.695 29.217 0.478 RESID 87 (Q): H 8.248 8.248 7.869 0.379 N HA C CA CB H RESID 3 (D): -3.200 -0.063 -1.154 -0.619 -0.182 -0.495 RESID 4 (S): 0.624 0.048 -0.843 -1.210 0.914 -0.216 RESID 5 (D): 0.817 0.071 -0.501 -1.299 -0.350 0.579 RESID 6 (K): 2.260 0.143 -2.152 -2.534 0.360 0.273 RESID 7 (E): 5.140 -0.171 -1.095 -1.111 0.375 0.446 RESID 8 (K): 2.872 -0.245 0.065 1.472 1.238 0.795 RESID 9 (E): 2.779 -0.111 -1.483 0.110 0.141 0.927 RESID 10 (N): 3.425 -0.213 -0.475 0.427 2.031 -0.536 RESID 11 (G): -1.217 ----- -0.596 -0.700 ----- -0.527 RESID 12 (K): -5.256 -0.390 1.450 1.055 2.157 0.236 RESID 13 (M): 2.099 -1.276 -0.428 2.147 -2.434 0.499 RESID 14 (G): 1.628 ----- -0.792 -0.411 ----- -0.871 RESID 15 (C): -1.769 -0.354 -1.098 0.494 1.715 -0.530 RESID 16 (W): -7.587 -0.136 1.666 1.042 0.026 -0.723 RESID 17 (S): 8.977 -0.224 -1.099 0.569 -1.016 0.631 RESID 18 (I): -0.662 -0.095 -0.445 0.595 0.383 -0.190 RESID 19 (E): 0.001 -0.077 0.193 0.933 -0.591 -0.001 RESID 20 (H): 1.637 -0.232 0.080 1.023 2.098 -0.058 RESID 21 (V): -0.171 -0.225 ----- 0.280 0.035 -0.092 RESID 22 (E): 0.129 -0.281 0.526 1.114 0.548 0.644 RESID 23 (Q): -1.360 -0.407 -0.086 0.523 -0.227 -0.242 RESID 24 (Y): -4.354 0.013 1.246 0.643 1.057 0.113 RESID 25 (L): 2.923 0.362 0.770 1.060 -0.431 1.059 RESID 26 (G): -0.613 ----- -0.548 0.356 ----- 0.219 RESID 27 (T): -2.894 0.216 1.891 -0.666 1.588 0.031 RESID 28 (D): 0.851 -0.289 -0.678 0.953 -0.775 0.150 RESID 29 (E): -2.580 -0.274 -0.153 -0.830 0.051 -0.562 RESID 30 (L): -1.951 -0.573 ----- 1.422 -1.434 -0.644 RESID 31 (P): ----- -0.608 0.068 0.116 -0.632 ----- RESID 32 (K): 0.127 -0.165 -0.177 -0.392 0.752 0.452 RESID 33 (N): -3.682 -0.143 -0.047 -0.514 0.222 0.450 RESID 34 (D): -0.266 -0.226 0.394 0.464 -1.306 -0.243 RESID 35 (L): 0.067 -0.064 -0.369 -0.430 0.630 -0.708 RESID 36 (I): -0.119 -0.366 -0.891 0.915 0.755 -0.019 RESID 37 (T): -1.865 -0.222 -0.961 -0.313 0.130 0.164 RESID 38 (Y): -2.634 -0.219 1.275 0.535 0.314 -0.618 RESID 39 (L): 0.241 -0.269 -0.903 -0.150 -0.263 -0.063 RESID 40 (Q): 0.093 -0.144 0.669 1.238 -0.410 0.591 RESID 41 (K): -3.730 -0.102 0.006 -0.813 0.684 -0.000 RESID 42 (N): -1.692 0.075 -1.283 0.184 1.375 -0.732 RESID 43 (A): 0.932 0.307 -1.220 -0.307 2.916 0.806 RESID 44 (D): -2.641 -0.013 -1.857 -1.463 0.569 -0.206 RESID 45 (A): -2.881 -0.128 0.997 0.715 -0.101 -0.189 RESID 46 (A): -1.085 -0.222 0.905 0.534 -0.240 -0.075 RESID 47 (F): 3.739 -0.028 0.206 -0.078 -0.564 0.188 RESID 48 (L): 0.275 -0.307 -0.116 0.799 0.261 0.536 RESID 49 (R): 0.414 -0.227 2.009 0.882 -0.217 0.115 RESID 50 (H): 2.040 -0.402 0.894 1.168 -0.567 0.319 RESID 51 (W): -3.666 -0.384 -1.494 0.080 -0.964 -0.108 RESID 52 (K): 1.528 0.010 -0.918 0.071 -1.108 -0.094 RESID 53 (L): 1.789 0.180 -1.484 -2.563 1.851 0.468 RESID 54 (T): -4.671 0.124 -1.693 -2.583 0.808 -0.546 RESID 55 (G): 0.158 ----- 0.008 -0.478 ----- 0.850 RESID 56 (T): -4.217 -0.099 ----- -0.524 0.166 0.036 RESID 57 (N): ----- -0.382 ----- 0.768 -0.382 ----- RESID 58 (K): -2.867 -0.230 -0.200 -0.337 0.045 0.702 RESID 59 (S): 0.151 -0.184 -0.372 -0.515 0.360 0.014 RESID 60 (I): 1.039 0.065 0.039 -0.879 0.640 0.212 RESID 61 (R): -2.031 -0.353 -0.731 0.417 0.221 -0.101 RESID 62 (K): -4.033 -0.031 -0.924 -1.342 0.569 -0.615 RESID 63 (N): 0.675 -0.011 -0.820 -0.520 0.436 -0.198 RESID 64 (R): -0.383 0.427 0.281 -2.056 0.293 -0.074 RESID 65 (N): 1.114 -0.278 ----- -1.376 -1.917 0.078 RESID 66 (C): ----- -0.321 -0.710 3.446 -0.964 ----- RESID 67 (S): -1.960 ----- 0.527 ----- -0.188 -0.162 RESID 68 (Q): 3.013 -0.053 0.133 0.382 -0.162 0.577 RESID 69 (L): -0.911 -0.138 -0.556 -0.391 0.440 0.343 RESID 70 (I): 0.317 -0.296 -0.544 0.290 0.399 0.190 RESID 71 (A): 0.268 -0.110 0.882 0.080 -0.057 -0.274 RESID 72 (A): 0.603 -1.011 -0.180 -0.078 -0.533 -0.243 RESID 73 (Y): -0.062 -0.218 -0.323 0.536 0.252 0.291 RESID 74 (K): 0.499 -0.324 -0.104 0.236 0.291 0.479 RESID 75 (D): -0.590 -0.078 -0.209 0.563 1.727 -0.449 RESID 76 (F): -0.883 -0.354 0.784 1.125 -0.012 0.460 RESID 77 (C): -1.506 -0.208 0.023 1.365 0.279 0.179 RESID 78 (E): -0.150 -0.403 -0.218 -0.039 -0.068 -0.276 RESID 79 (H): -1.645 0.039 -0.026 0.207 -1.402 -0.120 RESID 80 (G): 0.678 ----- 0.585 1.243 ----- 0.468 RESID 81 (T): -0.006 1.022 -0.824 0.590 1.202 0.496 RESID 82 (K): -3.156 0.118 -0.271 -1.199 0.807 -0.119 RESID 83 (S): 1.478 0.022 -0.025 -0.368 0.095 0.853 RESID 84 (G): 1.686 ----- -0.003 0.212 ----- 0.636 RESID 85 (L): -0.105 0.037 0.730 1.194 2.214 0.118 RESID 86 (N): -3.900 -0.154 0.343 0.558 0.544 0.285 RESID 87 (Q): -2.434 -0.070 -0.439 -0.699 0.478 0.379 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 83 Average Difference: 0.446 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 91 Average Difference: 0.102 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 81 Average Difference: 0.174 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 85 Average Difference: -0.081 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 80 Average Difference: -0.220 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 83 Average Difference: -0.079 +/- 0.444 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 121.554 0.560 RESID 2 (K): HA 4.229 4.229 4.511 -0.282 RESID 2 (K): C 176.466 176.466 175.829 0.637 RESID 2 (K): CA 56.363 56.363 56.636 -0.273 RESID 2 (K): CB 33.080 33.080 33.315 -0.235 RESID 2 (K): H 8.503 8.503 8.423 0.080 RESID 3 (D): N 121.910 121.910 123.002 -1.092 RESID 3 (D): HA 4.447 4.447 4.621 -0.174 RESID 3 (D): C 176.534 176.534 177.412 -0.878 RESID 3 (D): CA 54.971 54.971 55.547 -0.576 RESID 3 (D): CB 40.832 40.832 41.405 -0.573 RESID 3 (D): H 8.282 8.282 8.630 -0.348 RESID 4 (S): N 115.202 115.202 114.977 0.225 RESID 4 (S): HA 4.271 4.271 4.242 0.029 RESID 4 (S): C 174.641 174.641 174.889 -0.248 RESID 4 (S): CA 58.820 58.820 60.772 -1.952 RESID 4 (S): CB 63.542 63.542 62.884 0.658 RESID 4 (S): H 8.122 8.122 8.440 -0.318 RESID 5 (D): N 122.233 122.233 116.699 5.534 RESID 5 (D): HA 4.488 4.488 4.770 -0.282 RESID 5 (D): C 176.466 176.466 177.006 -0.540 RESID 5 (D): CA 54.862 54.862 54.309 0.552 RESID 5 (D): CB 40.777 40.777 39.743 1.034 RESID 5 (D): H 8.214 8.214 8.347 -0.133 RESID 6 (K): N 120.565 120.565 119.900 0.665 RESID 6 (K): HA 4.147 4.147 4.088 0.059 RESID 6 (K): C 176.867 176.867 177.367 -0.500 RESID 6 (K): CA 56.538 56.538 58.476 -1.938 RESID 6 (K): CB 33.002 33.002 32.934 0.068 RESID 6 (K): H 7.948 7.948 7.620 0.328 RESID 7 (E): N 121.169 121.169 112.459 8.710 RESID 7 (E): HA 4.119 4.119 4.426 -0.307 RESID 7 (E): C 176.415 176.415 177.034 -0.619 RESID 7 (E): CA 56.647 56.647 56.095 0.552 RESID 7 (E): CB 29.992 29.992 30.617 -0.625 RESID 7 (E): H 8.221 8.221 7.667 0.554 RESID 8 (K): N 121.501 121.501 124.129 -2.628 RESID 8 (K): HA 4.186 4.186 4.355 -0.169 RESID 8 (K): C 176.560 176.560 175.515 1.045 RESID 8 (K): CA 56.238 56.238 55.083 1.155 RESID 8 (K): CB 33.082 33.082 30.699 2.383 RESID 8 (K): H 8.075 8.075 7.654 0.421 RESID 9 (E): N 121.688 121.688 122.607 -0.919 RESID 9 (E): HA 4.146 4.146 4.376 -0.230 RESID 9 (E): C 175.306 175.306 175.154 0.152 RESID 9 (E): CA 56.554 56.554 55.858 0.696 RESID 9 (E): CB 30.623 30.623 31.470 -0.847 RESID 9 (E): H 8.283 8.283 7.682 0.601 RESID 10 (N): N 124.685 124.685 120.047 4.638 RESID 10 (N): HA 4.337 4.337 4.751 -0.414 RESID 10 (N): C 176.279 176.279 176.938 -0.659 RESID 10 (N): CA 54.753 54.753 53.298 1.455 RESID 10 (N): CB 40.723 40.723 39.399 1.324 RESID 10 (N): H 7.949 7.949 8.529 -0.580 RESID 11 (G): N 114.180 114.180 112.411 1.769 RESID 11 (G): C 174.419 174.419 174.886 -0.467 RESID 11 (G): CA 45.527 45.527 45.875 -0.348 RESID 11 (G): H 8.212 8.212 8.678 -0.466 RESID 12 (K): N 120.650 120.650 125.135 -4.485 RESID 12 (K): HA 4.186 4.186 4.310 -0.124 RESID 12 (K): C 176.406 176.406 175.566 0.840 RESID 12 (K): CA 56.265 56.265 55.510 0.755 RESID 12 (K): CB 33.002 33.002 31.340 1.662 RESID 12 (K): H 8.191 8.191 7.880 0.311 RESID 13 (M): N 120.939 120.939 120.587 0.352 RESID 13 (M): HA 4.296 4.296 4.719 -0.423 RESID 13 (M): C 176.355 176.355 177.076 -0.721 RESID 13 (M): CA 55.176 55.176 54.799 0.377 RESID 13 (M): CB 32.875 32.875 32.954 -0.079 RESID 13 (M): H 8.201 8.201 7.758 0.443 RESID 14 (G): N 109.158 109.158 112.630 -3.472 RESID 14 (G): C 173.088 173.088 173.358 -0.270 RESID 14 (G): CA 44.885 44.885 44.951 -0.066 RESID 14 (G): H 7.737 7.737 8.831 -1.094 RESID 15 (C): N 116.564 116.564 118.853 -2.289 RESID 15 (C): HA 3.886 3.886 4.110 -0.224 RESID 15 (C): C 173.720 173.720 175.139 -1.419 RESID 15 (C): CA 57.742 57.742 57.684 0.058 RESID 15 (C): CB 27.361 27.361 25.579 1.782 RESID 15 (C): H 6.996 6.996 7.871 -0.875 RESID 16 (W): N 118.113 118.113 125.742 -7.629 RESID 16 (W): HA 4.539 4.539 4.685 -0.146 RESID 16 (W): C 177.733 177.733 175.919 1.814 RESID 16 (W): CA 57.032 57.032 55.668 1.364 RESID 16 (W): CB 30.282 30.282 30.171 0.111 RESID 16 (W): H 6.691 6.691 7.762 -1.071 RESID 17 (S): N 121.782 121.782 113.348 8.434 RESID 17 (S): HA 4.590 4.590 4.809 -0.219 RESID 17 (S): C 175.037 175.037 176.179 -1.142 RESID 17 (S): CA 57.892 57.892 56.794 1.098 RESID 17 (S): CB 64.225 64.225 65.332 -1.107 RESID 17 (S): H 9.164 9.164 8.533 0.631 RESID 18 (I): N 122.378 122.378 123.597 -1.219 RESID 18 (I): HA 3.770 3.770 3.910 -0.140 RESID 18 (I): C 177.541 177.541 178.088 -0.547 RESID 18 (I): CA 65.208 65.208 64.397 0.811 RESID 18 (I): CB 37.488 37.488 37.639 -0.151 RESID 18 (I): H 9.017 9.017 8.887 0.130 RESID 19 (E): N 118.734 118.734 119.491 -0.757 RESID 19 (E): HA 4.051 4.051 4.100 -0.049 RESID 19 (E): C 178.923 178.923 178.672 0.251 RESID 19 (E): CA 60.065 60.065 59.371 0.694 RESID 19 (E): CB 28.540 28.540 29.245 -0.705 RESID 19 (E): H 8.838 8.838 8.765 0.073 RESID 20 (H): N 121.433 121.433 118.678 2.755 RESID 20 (H): HA 4.091 4.091 4.158 -0.067 RESID 20 (H): C 177.234 177.234 177.297 -0.063 RESID 20 (H): CA 60.471 60.471 59.451 1.020 RESID 20 (H): CB 31.538 31.538 29.364 2.174 RESID 20 (H): H 8.073 8.073 8.220 -0.147 RESID 21 (V): N 118.624 118.624 118.992 -0.368 RESID 21 (V): HA 3.004 3.004 3.158 -0.154 RESID 21 (V): CA 66.640 66.640 66.808 -0.168 RESID 21 (V): CB 31.183 31.183 31.446 -0.263 RESID 21 (V): H 7.716 7.716 7.692 0.024 RESID 22 (E): N 116.998 116.998 117.308 -0.310 RESID 22 (E): HA 3.626 3.626 3.877 -0.251 RESID 22 (E): C 178.718 178.718 178.417 0.301 RESID 22 (E): CA 59.884 59.884 58.951 0.933 RESID 22 (E): CB 29.859 29.859 29.231 0.628 RESID 22 (E): H 8.585 8.585 7.801 0.784 RESID 23 (Q): N 115.542 115.542 117.249 -1.707 RESID 23 (Q): HA 3.722 3.722 4.139 -0.417 RESID 23 (Q): C 177.763 177.763 177.792 -0.029 RESID 23 (Q): CA 57.878 57.878 57.428 0.450 RESID 23 (Q): CB 29.012 29.012 29.185 -0.173 RESID 23 (Q): H 7.515 7.515 7.970 -0.455 RESID 24 (Y): N 112.086 112.086 116.084 -3.998 RESID 24 (Y): HA 4.406 4.406 4.438 -0.032 RESID 24 (Y): C 176.897 176.897 175.552 1.345 RESID 24 (Y): CA 58.520 58.520 57.492 1.028 RESID 24 (Y): CB 39.767 39.767 38.786 0.981 RESID 24 (Y): H 7.797 7.797 7.643 0.154 RESID 25 (L): N 124.285 124.285 121.380 2.905 RESID 25 (L): HA 4.426 4.426 4.053 0.373 RESID 25 (L): C 178.206 178.206 178.033 0.173 RESID 25 (L): CA 57.223 57.223 56.199 1.024 RESID 25 (L): CB 40.655 40.655 41.540 -0.885 RESID 25 (L): H 8.611 8.611 7.696 0.915 RESID 26 (G): N 112.197 112.197 112.565 -0.368 RESID 26 (G): C 174.078 174.078 174.245 -0.167 RESID 26 (G): CA 44.967 44.967 44.990 -0.023 RESID 26 (G): H 8.927 8.927 8.558 0.369 RESID 27 (T): N 111.235 111.235 112.547 -1.312 RESID 27 (T): HA 4.679 4.679 4.650 0.029 RESID 27 (T): C 176.040 176.040 173.827 2.213 RESID 27 (T): CA 60.635 60.635 59.367 1.268 RESID 27 (T): CB 72.509 72.509 70.966 1.543 RESID 27 (T): H 7.642 7.642 7.540 0.102 RESID 28 (D): N 119.211 119.211 119.171 0.040 RESID 28 (D): HA 4.180 4.180 4.467 -0.287 RESID 28 (D): C 177.080 177.080 177.210 -0.130 RESID 28 (D): CA 56.882 56.882 56.505 0.377 RESID 28 (D): CB 40.286 40.286 40.731 -0.445 RESID 28 (D): H 8.746 8.746 8.651 0.095 RESID 29 (E): N 116.206 116.206 118.731 -2.525 RESID 29 (E): HA 3.907 3.907 4.301 -0.394 RESID 29 (E): C 176.859 176.859 176.753 0.106 RESID 29 (E): CA 57.059 57.059 57.346 -0.287 RESID 29 (E): CB 30.048 30.048 30.756 -0.708 RESID 29 (E): H 7.549 7.549 7.743 -0.194 RESID 30 (L): N 117.943 117.943 121.104 -3.161 RESID 30 (L): HA 4.204 4.204 4.818 -0.614 RESID 30 (L): CA 53.214 53.214 51.340 1.873 RESID 30 (L): CB 41.569 41.569 43.055 -1.486 RESID 30 (L): H 6.896 6.896 7.543 -0.647 RESID 31 (P): HA 4.235 4.235 4.640 -0.405 RESID 31 (P): C 177.690 177.690 178.146 -0.456 RESID 31 (P): CA 62.587 62.587 62.426 0.161 RESID 31 (P): CB 32.234 32.234 32.677 -0.443 RESID 32 (K): N 122.003 122.003 122.534 -0.531 RESID 32 (K): HA 3.661 3.661 3.786 -0.125 RESID 32 (K): C 178.650 178.650 178.832 -0.182 RESID 32 (K): CA 60.799 60.799 60.861 -0.062 RESID 32 (K): CB 32.930 32.930 32.183 0.747 RESID 32 (K): H 9.005 9.005 8.706 0.299 RESID 33 (N): N 112.554 112.554 117.290 -4.736 RESID 33 (N): HA 4.296 4.296 4.656 -0.360 RESID 33 (N): C 177.166 177.166 177.464 -0.298 RESID 33 (N): CA 56.227 56.227 56.883 -0.656 RESID 33 (N): CB 38.375 38.375 38.208 0.167 RESID 33 (N): H 9.009 9.009 8.463 0.546 RESID 34 (D): N 119.628 119.628 119.321 0.307 RESID 34 (D): HA 4.337 4.337 4.543 -0.206 RESID 34 (D): C 178.735 178.735 178.656 0.079 RESID 34 (D): CA 57.332 57.332 57.005 0.327 RESID 34 (D): CB 39.645 39.645 40.910 -1.265 RESID 34 (D): H 7.336 7.336 7.778 -0.442 RESID 35 (L): N 121.739 121.739 121.090 0.649 RESID 35 (L): HA 4.160 4.160 4.268 -0.108 RESID 35 (L): C 177.967 177.967 178.518 -0.551 RESID 35 (L): CA 57.701 57.701 58.196 -0.495 RESID 35 (L): CB 42.251 42.251 41.689 0.562 RESID 35 (L): H 6.746 6.746 7.398 -0.652 RESID 36 (I): N 118.743 118.743 118.527 0.216 RESID 36 (I): HA 3.278 3.278 3.642 -0.364 RESID 36 (I): C 177.319 177.319 177.964 -0.645 RESID 36 (I): CA 66.640 66.640 65.744 0.896 RESID 36 (I): CB 38.389 38.389 37.695 0.694 RESID 36 (I): H 8.091 8.091 8.029 0.062 RESID 37 (T): N 114.997 114.997 117.303 -2.306 RESID 37 (T): HA 3.996 3.996 3.929 0.067 RESID 37 (T): C 175.733 175.733 176.456 -0.723 RESID 37 (T): CA 66.558 66.558 67.267 -0.709 RESID 37 (T): CB 68.769 68.769 68.770 -0.001 RESID 37 (T): H 8.255 8.255 8.281 -0.026 RESID 38 (Y): N 120.803 120.803 122.826 -2.023 RESID 38 (Y): HA 3.948 3.948 4.176 -0.228 RESID 38 (Y): C 178.752 178.752 177.597 1.155 RESID 38 (Y): CA 62.614 62.614 61.975 0.639 RESID 38 (Y): CB 38.703 38.703 38.524 0.179 RESID 38 (Y): H 7.643 7.643 8.037 -0.394 RESID 39 (L): N 119.424 119.424 117.755 1.669 RESID 39 (L): HA 3.449 3.449 3.556 -0.107 RESID 39 (L): C 178.172 178.172 178.964 -0.792 RESID 39 (L): CA 58.015 58.015 57.763 0.252 RESID 39 (L): CB 41.351 41.351 41.609 -0.258 RESID 39 (L): H 8.163 8.163 7.987 0.176 RESID 40 (Q): N 116.368 116.368 115.193 1.175 RESID 40 (Q): HA 3.955 3.955 4.159 -0.204 RESID 40 (Q): C 178.087 178.087 177.565 0.522 RESID 40 (Q): CA 59.284 59.284 57.888 1.397 RESID 40 (Q): CB 28.167 28.167 28.708 -0.541 RESID 40 (Q): H 8.608 8.608 8.139 0.469 RESID 41 (K): N 115.406 115.406 118.511 -3.105 RESID 41 (K): HA 4.091 4.091 4.207 -0.116 RESID 41 (K): C 177.524 177.524 178.034 -0.510 RESID 41 (K): CA 57.551 57.551 57.898 -0.347 RESID 41 (K): CB 33.230 33.230 32.760 0.470 RESID 41 (K): H 7.745 7.745 7.653 0.092 RESID 42 (N): N 113.618 113.618 115.082 -1.464 RESID 42 (N): HA 4.638 4.638 4.667 -0.029 RESID 42 (N): C 173.805 173.805 174.483 -0.678 RESID 42 (N): CA 54.753 54.753 54.547 0.206 RESID 42 (N): CB 41.542 41.542 40.464 1.078 RESID 42 (N): H 7.093 7.093 7.929 -0.836 RESID 43 (A): N 123.067 123.067 122.375 0.692 RESID 43 (A): HA 4.584 4.584 4.539 0.045 RESID 43 (A): C 175.698 175.698 175.551 0.147 RESID 43 (A): CA 51.095 51.095 50.630 0.465 RESID 43 (A): CB 21.834 21.834 19.615 2.219 RESID 43 (A): H 8.173 8.173 7.418 0.755 RESID 44 (D): N 117.619 117.619 119.327 -1.708 RESID 44 (D): HA 4.570 4.570 4.671 -0.101 RESID 44 (D): C 175.954 175.954 177.690 -1.736 RESID 44 (D): CA 52.788 52.788 53.749 -0.961 RESID 44 (D): CB 42.415 42.415 41.947 0.468 RESID 44 (D): H 8.144 8.144 8.256 -0.112 RESID 45 (A): N 121.671 121.671 124.482 -2.811 RESID 45 (A): HA 3.968 3.968 4.101 -0.133 RESID 45 (A): C 180.168 180.168 179.398 0.770 RESID 45 (A): CA 55.799 55.799 55.137 0.662 RESID 45 (A): CB 18.504 18.504 18.445 0.059 RESID 45 (A): H 8.438 8.438 8.540 -0.102 RESID 46 (A): N 120.241 120.241 121.185 -0.944 RESID 46 (A): HA 3.961 3.961 4.196 -0.235 RESID 46 (A): C 180.526 180.526 179.654 0.872 RESID 46 (A): CA 55.299 55.299 54.745 0.554 RESID 46 (A): CB 17.903 17.903 18.104 -0.201 RESID 46 (A): H 8.331 8.331 8.510 -0.179 RESID 47 (F): N 122.948 122.948 119.752 3.196 RESID 47 (F): HA 4.290 4.290 4.324 -0.034 RESID 47 (F): C 177.558 177.558 177.505 0.053 RESID 47 (F): CA 61.741 61.741 61.812 -0.071 RESID 47 (F): CB 39.194 39.194 39.755 -0.561 RESID 47 (F): H 8.123 8.123 7.758 0.365 RESID 48 (L): N 118.692 118.692 119.308 -0.616 RESID 48 (L): HA 3.914 3.914 4.180 -0.266 RESID 48 (L): C 179.435 179.435 179.509 -0.074 RESID 48 (L): CA 57.974 57.974 57.603 0.371 RESID 48 (L): CB 40.840 40.840 40.595 0.245 RESID 48 (L): H 8.280 8.280 7.782 0.498 RESID 49 (R): N 117.807 117.807 117.424 0.383 RESID 49 (R): HA 3.934 3.934 4.019 -0.085 RESID 49 (R): C 180.015 180.015 178.244 1.771 RESID 49 (R): CA 59.502 59.502 59.274 0.228 RESID 49 (R): CB 29.798 29.798 29.916 -0.118 RESID 49 (R): H 8.229 8.229 8.321 -0.092 RESID 50 (H): N 121.126 121.126 118.231 2.895 RESID 50 (H): HA 3.886 3.886 4.211 -0.325 RESID 50 (H): C 176.944 176.944 176.289 0.655 RESID 50 (H): CA 59.666 59.666 58.101 1.565 RESID 50 (H): CB 29.968 29.968 30.246 -0.278 RESID 50 (H): H 8.101 8.101 7.622 0.479 RESID 51 (W): N 114.844 114.844 117.558 -2.714 RESID 51 (W): HA 4.105 4.105 4.485 -0.380 RESID 51 (W): C 173.481 173.481 175.252 -1.771 RESID 51 (W): CA 57.046 57.046 56.939 0.107 RESID 51 (W): CB 29.095 29.095 29.614 -0.519 RESID 51 (W): H 7.653 7.653 7.801 -0.148 RESID 52 (K): N 115.576 115.576 114.032 1.544 RESID 52 (K): HA 3.952 3.952 3.925 0.027 RESID 52 (K): C 176.108 176.108 175.943 0.165 RESID 52 (K): CA 57.223 57.223 57.346 -0.123 RESID 52 (K): CB 28.071 28.071 29.088 -1.017 RESID 52 (K): H 7.511 7.511 8.007 -0.496 RESID 53 (L): N 118.190 118.190 116.978 1.212 RESID 53 (L): HA 4.542 4.542 4.542 0.000 RESID 53 (L): C 175.801 175.801 177.173 -1.372 RESID 53 (L): CA 52.774 52.774 54.611 -1.837 RESID 53 (L): CB 42.784 42.784 41.294 1.490 RESID 53 (L): H 8.737 8.737 8.263 0.474 RESID 54 (T): N 108.341 108.341 113.512 -5.171 RESID 54 (T): HA 4.372 4.372 4.349 0.023 RESID 54 (T): C 174.146 174.146 175.768 -1.622 RESID 54 (T): CA 60.772 60.772 62.505 -1.733 RESID 54 (T): CB 69.970 69.970 69.044 0.926 RESID 54 (T): H 7.110 7.110 7.858 -0.748 RESID 55 (G): N 109.311 109.311 109.432 -0.121 RESID 55 (G): C 173.583 173.583 173.528 0.055 RESID 55 (G): CA 43.985 43.985 44.377 -0.392 RESID 55 (G): H 8.299 8.299 7.791 0.508 RESID 56 (T): N 109.652 109.652 115.125 -5.473 RESID 56 (T): HA 4.222 4.222 4.362 -0.140 RESID 56 (T): CA 61.195 61.195 60.674 0.521 RESID 56 (T): CB 70.257 70.257 70.043 0.214 RESID 56 (T): H 8.153 8.153 8.048 0.105 RESID 57 (N): HA 4.064 4.064 4.436 -0.372 RESID 57 (N): CA 56.882 56.882 55.840 1.042 RESID 57 (N): CB 37.993 37.993 38.518 -0.525 RESID 58 (K): N 118.130 118.130 120.790 -2.660 RESID 58 (K): HA 3.777 3.777 4.053 -0.276 RESID 58 (K): C 178.377 178.377 178.862 -0.485 RESID 58 (K): CA 59.502 59.502 59.911 -0.409 RESID 58 (K): CB 32.425 32.425 32.299 0.126 RESID 58 (K): H 8.315 8.315 7.622 0.693 RESID 59 (S): N 115.440 115.440 115.828 -0.388 RESID 59 (S): HA 4.071 4.071 4.233 -0.162 RESID 59 (S): C 176.586 176.586 176.800 -0.214 RESID 59 (S): CA 60.922 60.922 61.186 -0.264 RESID 59 (S): CB 62.942 62.942 63.085 -0.143 RESID 59 (S): H 7.742 7.742 7.735 0.007 RESID 60 (I): N 123.459 123.459 122.106 1.353 RESID 60 (I): HA 3.772 3.772 3.740 0.032 RESID 60 (I): C 177.567 177.567 177.340 0.227 RESID 60 (I): CA 64.751 64.751 65.500 -0.749 RESID 60 (I): CB 38.355 38.355 37.753 0.602 RESID 60 (I): H 8.052 8.052 7.925 0.127 RESID 61 (R): N 116.845 116.845 119.394 -2.549 RESID 61 (R): HA 3.751 3.751 4.042 -0.291 RESID 61 (R): C 177.336 177.336 177.767 -0.431 RESID 61 (R): CA 59.489 59.489 59.292 0.197 RESID 61 (R): CB 30.002 30.002 29.792 0.210 RESID 61 (R): H 8.151 8.151 8.359 -0.208 RESID 62 (K): N 116.070 116.070 118.494 -2.424 RESID 62 (K): HA 4.098 4.098 4.098 0.000 RESID 62 (K): C 177.592 177.592 178.268 -0.676 RESID 62 (K): CA 57.537 57.537 58.791 -1.254 RESID 62 (K): CB 32.862 32.862 32.349 0.513 RESID 62 (K): H 7.322 7.322 7.787 -0.465 RESID 63 (N): N 115.627 115.627 115.339 0.288 RESID 63 (N): HA 4.686 4.686 4.777 -0.091 RESID 63 (N): C 175.101 175.101 175.821 -0.720 RESID 63 (N): CA 53.989 53.989 53.859 0.130 RESID 63 (N): CB 40.231 40.231 39.883 0.348 RESID 63 (N): H 7.837 7.837 7.890 -0.053 RESID 64 (R): N 119.833 119.833 121.198 -1.365 RESID 64 (R): HA 4.871 4.871 4.440 0.431 RESID 64 (R): C 175.046 175.046 175.134 -0.088 RESID 64 (R): CA 53.637 53.637 55.019 -1.382 RESID 64 (R): CB 31.749 31.749 30.475 1.274 RESID 64 (R): H 8.001 8.001 8.047 -0.046 RESID 65 (N): N 120.471 120.471 119.347 1.124 RESID 65 (N): HA 4.697 4.697 4.822 -0.125 RESID 65 (N): CA 51.310 51.310 52.612 -1.302 RESID 65 (N): CB 39.117 39.117 40.394 -1.276 RESID 65 (N): H 8.537 8.537 8.531 0.006 RESID 66 (C): HA 3.852 3.852 4.041 -0.189 RESID 66 (C): C 176.023 176.023 176.682 -0.659 RESID 66 (C): CA 64.784 64.784 62.880 1.903 RESID 66 (C): CB 26.788 26.788 27.518 -0.730 RESID 67 (S): N 115.287 115.287 115.292 -0.005 RESID 67 (S): C 177.532 177.532 176.542 0.990 RESID 67 (S): CB 62.148 62.148 62.462 -0.314 RESID 67 (S): H 8.319 8.319 8.506 -0.187 RESID 68 (Q): N 123.110 123.110 121.734 1.376 RESID 68 (Q): HA 4.153 4.153 4.171 -0.018 RESID 68 (Q): C 178.701 178.701 178.265 0.436 RESID 68 (Q): CA 58.615 58.615 58.618 -0.003 RESID 68 (Q): CB 28.262 28.262 28.473 -0.211 RESID 68 (Q): H 8.233 8.233 7.474 0.759 RESID 69 (L): N 119.645 119.645 120.329 -0.684 RESID 69 (L): HA 3.900 3.900 3.968 -0.068 RESID 69 (L): C 178.535 178.535 179.344 -0.809 RESID 69 (L): CA 57.332 57.332 58.018 -0.686 RESID 69 (L): CB 41.965 41.965 41.608 0.356 RESID 69 (L): H 7.721 7.721 7.477 0.244 RESID 70 (I): N 120.437 120.437 119.720 0.717 RESID 70 (I): HA 3.298 3.298 3.555 -0.257 RESID 70 (I): C 177.336 177.336 177.857 -0.521 RESID 70 (I): CA 66.231 66.231 65.919 0.312 RESID 70 (I): CB 37.734 37.734 37.366 0.368 RESID 70 (I): H 8.458 8.458 8.287 0.171 RESID 71 (A): N 121.825 121.825 121.357 0.468 RESID 71 (A): HA 3.879 3.879 3.943 -0.064 RESID 71 (A): C 180.151 180.151 179.110 1.041 RESID 71 (A): CA 55.244 55.244 55.031 0.213 RESID 71 (A): CB 17.849 17.849 17.826 0.023 RESID 71 (A): H 7.632 7.632 7.844 -0.212 RESID 72 (A): N 121.620 121.620 121.067 0.553 RESID 72 (A): HA 1.924 1.924 2.690 -0.766 RESID 72 (A): C 178.786 178.786 178.911 -0.125 RESID 72 (A): CA 53.879 53.879 53.873 0.006 RESID 72 (A): CB 17.248 17.248 17.675 -0.427 RESID 72 (A): H 7.266 7.266 7.518 -0.252 RESID 73 (Y): N 119.594 119.594 119.738 -0.144 RESID 73 (Y): HA 4.043 4.043 4.229 -0.186 RESID 73 (Y): C 177.677 177.677 177.929 -0.252 RESID 73 (Y): CA 62.928 62.928 62.344 0.584 RESID 73 (Y): CB 38.989 38.989 38.684 0.305 RESID 73 (Y): H 8.393 8.393 8.058 0.335 RESID 74 (K): N 119.432 119.432 118.979 0.453 RESID 74 (K): HA 3.654 3.654 3.928 -0.274 RESID 74 (K): C 178.462 178.462 178.491 -0.029 RESID 74 (K): CA 60.690 60.690 60.390 0.300 RESID 74 (K): CB 32.548 32.548 32.208 0.340 RESID 74 (K): H 8.848 8.848 8.223 0.625 RESID 75 (D): N 118.658 118.658 119.306 -0.648 RESID 75 (D): HA 4.501 4.501 4.406 0.095 RESID 75 (D): C 178.569 178.569 178.326 0.243 RESID 75 (D): CA 57.783 57.783 57.266 0.517 RESID 75 (D): CB 42.743 42.743 40.780 1.963 RESID 75 (D): H 7.609 7.609 7.896 -0.287 RESID 76 (F): N 120.539 120.539 120.571 -0.032 RESID 76 (F): HA 3.725 3.725 4.225 -0.500 RESID 76 (F): C 178.010 178.010 177.381 0.629 RESID 76 (F): CA 61.315 61.315 60.276 1.039 RESID 76 (F): CB 38.857 38.857 39.017 -0.160 RESID 76 (F): H 8.659 8.659 8.082 0.577 RESID 77 (C): N 116.419 116.419 118.972 -2.553 RESID 77 (C): HA 3.640 3.640 3.774 -0.134 RESID 77 (C): C 176.347 176.347 176.509 -0.162 RESID 77 (C): CA 62.983 62.983 62.163 0.820 RESID 77 (C): CB 27.143 27.143 27.408 -0.265 RESID 77 (C): H 8.053 8.053 7.993 0.060 RESID 78 (E): N 117.773 117.773 118.651 -0.878 RESID 78 (E): HA 3.957 3.957 4.262 -0.305 RESID 78 (E): C 177.422 177.422 178.325 -0.903 RESID 78 (E): CA 57.701 57.701 57.940 -0.239 RESID 78 (E): CB 29.750 29.750 29.407 0.344 RESID 78 (E): H 7.814 7.814 8.131 -0.317 RESID 79 (H): N 115.747 115.747 117.104 -1.357 RESID 79 (H): HA 4.590 4.590 4.426 0.164 RESID 79 (H): C 175.733 175.733 176.216 -0.483 RESID 79 (H): CA 56.459 56.459 57.083 -0.624 RESID 79 (H): CB 29.600 29.600 30.588 -0.988 RESID 79 (H): H 7.909 7.909 8.076 -0.167 RESID 80 (G): N 109.277 109.277 107.791 1.486 RESID 80 (G): C 174.300 174.300 174.973 -0.673 RESID 80 (G): CA 45.909 45.909 44.977 0.932 RESID 80 (G): H 8.060 8.060 7.581 0.479 RESID 81 (T): N 113.584 113.584 113.760 -0.176 RESID 81 (T): HA 4.180 4.180 3.805 0.375 RESID 81 (T): C 174.914 174.914 174.943 -0.029 RESID 81 (T): CA 62.177 62.177 63.220 -1.043 RESID 81 (T): CB 69.656 69.656 68.660 0.996 RESID 81 (T): H 7.858 7.858 7.223 0.635 RESID 82 (K): N 123.391 123.391 129.573 -6.182 RESID 82 (K): HA 4.276 4.276 4.523 -0.247 RESID 82 (K): C 176.807 176.807 176.679 0.128 RESID 82 (K): CA 56.227 56.227 55.833 0.394 RESID 82 (K): CB 32.698 32.698 31.964 0.734 RESID 82 (K): H 8.304 8.304 8.637 -0.333 RESID 83 (S): N 116.632 116.632 116.615 0.017 RESID 83 (S): HA 4.269 4.269 4.363 -0.094 RESID 83 (S): C 175.136 175.136 174.888 0.248 RESID 83 (S): CA 58.670 58.670 57.719 0.951 RESID 83 (S): CB 63.774 63.774 61.651 2.123 RESID 83 (S): H 8.253 8.253 7.435 0.818 RESID 84 (G): N 110.588 110.588 111.251 -0.663 RESID 84 (G): C 174.163 174.163 175.243 -1.080 RESID 84 (G): CA 45.363 45.363 45.692 -0.329 RESID 84 (G): H 8.305 8.305 7.922 0.383 RESID 85 (L): N 120.752 120.752 123.109 -2.357 RESID 85 (L): HA 4.208 4.208 4.080 0.128 RESID 85 (L): C 177.217 177.217 177.571 -0.354 RESID 85 (L): CA 55.190 55.190 56.547 -1.357 RESID 85 (L): CB 42.306 42.306 42.075 0.231 RESID 85 (L): H 7.957 7.957 7.830 0.127 RESID 86 (N): N 118.981 118.981 116.149 2.832 RESID 86 (N): HA 4.563 4.563 4.652 -0.089 RESID 86 (N): C 174.982 174.982 173.791 1.191 RESID 86 (N): CA 53.333 53.333 52.774 0.559 RESID 86 (N): CB 38.594 38.594 38.295 0.299 RESID 86 (N): H 8.388 8.388 7.754 0.634 RESID 87 (Q): N 120.769 120.769 123.204 -2.435 RESID 87 (Q): HA 4.249 4.249 4.482 -0.233 RESID 87 (Q): C 175.323 175.323 175.269 0.054 RESID 87 (Q): CA 55.626 55.626 54.561 1.065 RESID 87 (Q): CB 29.695 29.695 29.879 -0.184 RESID 87 (Q): H 8.248 8.248 7.554 0.694 N HA C CA CB H RESID 3 (D): -1.092 -0.174 -0.878 -0.576 -0.573 -0.348 RESID 4 (S): 0.225 0.029 -0.248 -1.952 0.658 -0.318 RESID 5 (D): 5.534 -0.282 -0.540 0.552 1.034 -0.133 RESID 6 (K): 0.665 0.059 -0.500 -1.938 0.068 0.328 RESID 7 (E): 8.710 -0.307 -0.619 0.552 -0.625 0.554 RESID 8 (K): -2.628 -0.169 1.045 1.155 2.383 0.421 RESID 9 (E): -0.919 -0.230 0.152 0.696 -0.847 0.601 RESID 10 (N): 4.638 -0.414 -0.659 1.455 1.324 -0.580 RESID 11 (G): 1.769 ----- -0.467 -0.348 ----- -0.466 RESID 12 (K): -4.485 -0.124 0.840 0.755 1.662 0.311 RESID 13 (M): 0.352 -0.423 -0.721 0.377 -0.079 0.443 RESID 14 (G): -3.472 ----- -0.270 -0.066 ----- -1.094 RESID 15 (C): -2.289 -0.224 -1.419 0.058 1.782 -0.875 RESID 16 (W): -7.629 -0.146 1.814 1.364 0.111 -1.071 RESID 17 (S): 8.434 -0.219 -1.142 1.098 -1.107 0.631 RESID 18 (I): -1.219 -0.140 -0.547 0.811 -0.151 0.130 RESID 19 (E): -0.757 -0.049 0.251 0.694 -0.705 0.073 RESID 20 (H): 2.755 -0.067 -0.063 1.020 2.174 -0.147 RESID 21 (V): -0.368 -0.154 ----- -0.168 -0.263 0.024 RESID 22 (E): -0.310 -0.251 0.301 0.933 0.628 0.784 RESID 23 (Q): -1.707 -0.417 -0.029 0.450 -0.173 -0.455 RESID 24 (Y): -3.998 -0.032 1.345 1.028 0.981 0.154 RESID 25 (L): 2.905 0.373 0.173 1.024 -0.885 0.915 RESID 26 (G): -0.368 ----- -0.167 -0.023 ----- 0.369 RESID 27 (T): -1.312 0.029 2.213 1.268 1.543 0.102 RESID 28 (D): 0.040 -0.287 -0.130 0.377 -0.445 0.095 RESID 29 (E): -2.525 -0.394 0.106 -0.287 -0.708 -0.194 RESID 30 (L): -3.161 -0.614 ----- 1.873 -1.486 -0.647 RESID 31 (P): ----- -0.405 -0.456 0.161 -0.443 ----- RESID 32 (K): -0.531 -0.125 -0.182 -0.062 0.747 0.299 RESID 33 (N): -4.736 -0.360 -0.298 -0.656 0.167 0.546 RESID 34 (D): 0.307 -0.206 0.079 0.327 -1.265 -0.442 RESID 35 (L): 0.649 -0.108 -0.551 -0.495 0.562 -0.652 RESID 36 (I): 0.216 -0.364 -0.645 0.896 0.694 0.062 RESID 37 (T): -2.306 0.067 -0.723 -0.709 -0.001 -0.026 RESID 38 (Y): -2.023 -0.228 1.155 0.639 0.179 -0.394 RESID 39 (L): 1.669 -0.107 -0.792 0.252 -0.258 0.176 RESID 40 (Q): 1.175 -0.204 0.522 1.397 -0.541 0.469 RESID 41 (K): -3.105 -0.116 -0.510 -0.347 0.470 0.092 RESID 42 (N): -1.464 -0.029 -0.678 0.206 1.078 -0.836 RESID 43 (A): 0.692 0.045 0.147 0.465 2.219 0.755 RESID 44 (D): -1.708 -0.101 -1.736 -0.961 0.468 -0.112 RESID 45 (A): -2.811 -0.133 0.770 0.662 0.059 -0.102 RESID 46 (A): -0.944 -0.235 0.872 0.554 -0.201 -0.179 RESID 47 (F): 3.196 -0.034 0.053 -0.071 -0.561 0.365 RESID 48 (L): -0.616 -0.266 -0.074 0.371 0.245 0.498 RESID 49 (R): 0.383 -0.085 1.771 0.228 -0.118 -0.092 RESID 50 (H): 2.895 -0.325 0.655 1.565 -0.278 0.479 RESID 51 (W): -2.714 -0.380 -1.771 0.107 -0.519 -0.148 RESID 52 (K): 1.544 0.027 0.165 -0.123 -1.017 -0.496 RESID 53 (L): 1.212 0.000 -1.372 -1.837 1.490 0.474 RESID 54 (T): -5.171 0.023 -1.622 -1.733 0.926 -0.748 RESID 55 (G): -0.121 ----- 0.055 -0.392 ----- 0.508 RESID 56 (T): -5.473 -0.140 ----- 0.521 0.214 0.105 RESID 57 (N): ----- -0.372 ----- 1.042 -0.525 ----- RESID 58 (K): -2.660 -0.276 -0.485 -0.409 0.126 0.693 RESID 59 (S): -0.388 -0.162 -0.214 -0.264 -0.143 0.007 RESID 60 (I): 1.353 0.032 0.227 -0.749 0.602 0.127 RESID 61 (R): -2.549 -0.291 -0.431 0.197 0.210 -0.208 RESID 62 (K): -2.424 0.000 -0.676 -1.254 0.513 -0.465 RESID 63 (N): 0.288 -0.091 -0.720 0.130 0.348 -0.053 RESID 64 (R): -1.365 0.431 -0.088 -1.382 1.274 -0.046 RESID 65 (N): 1.124 -0.125 ----- -1.302 -1.276 0.006 RESID 66 (C): ----- -0.189 -0.659 1.903 -0.730 ----- RESID 67 (S): -0.005 ----- 0.990 ----- -0.314 -0.187 RESID 68 (Q): 1.376 -0.018 0.436 -0.003 -0.211 0.759 RESID 69 (L): -0.684 -0.068 -0.809 -0.686 0.356 0.244 RESID 70 (I): 0.717 -0.257 -0.521 0.312 0.368 0.171 RESID 71 (A): 0.468 -0.064 1.041 0.213 0.023 -0.212 RESID 72 (A): 0.553 -0.766 -0.125 0.006 -0.427 -0.252 RESID 73 (Y): -0.144 -0.186 -0.252 0.584 0.305 0.335 RESID 74 (K): 0.453 -0.274 -0.029 0.300 0.340 0.625 RESID 75 (D): -0.648 0.095 0.243 0.517 1.963 -0.287 RESID 76 (F): -0.032 -0.500 0.629 1.039 -0.160 0.577 RESID 77 (C): -2.553 -0.134 -0.162 0.820 -0.265 0.060 RESID 78 (E): -0.878 -0.305 -0.903 -0.239 0.344 -0.317 RESID 79 (H): -1.357 0.164 -0.483 -0.624 -0.988 -0.167 RESID 80 (G): 1.486 ----- -0.673 0.932 ----- 0.479 RESID 81 (T): -0.176 0.375 -0.029 -1.043 0.996 0.635 RESID 82 (K): -6.182 -0.247 0.128 0.394 0.734 -0.333 RESID 83 (S): 0.017 -0.094 0.248 0.951 2.123 0.818 RESID 84 (G): -0.663 ----- -1.080 -0.329 ----- 0.383 RESID 85 (L): -2.357 0.128 -0.354 -1.357 0.231 0.127 RESID 86 (N): 2.832 -0.089 1.191 0.559 0.299 0.634 RESID 87 (Q): -2.435 -0.233 0.054 1.065 -0.184 0.694 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 83 Average Difference: 0.461 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 91 Average Difference: 0.109 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 81 Average Difference: 0.101 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 85 Average Difference: -0.167 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 80 Average Difference: -0.204 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 83 Average Difference: -0.062 +/- 0.460 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 126.584 -4.470 RESID 2 (K): HA 4.229 4.229 4.463 -0.234 RESID 2 (K): C 176.466 176.466 175.443 1.023 RESID 2 (K): CA 56.363 56.363 56.289 0.074 RESID 2 (K): CB 33.080 33.080 32.537 0.543 RESID 2 (K): H 8.503 8.503 8.489 0.014 RESID 3 (D): N 121.910 121.910 121.474 0.436 RESID 3 (D): HA 4.447 4.447 4.567 -0.120 RESID 3 (D): C 176.534 176.534 176.596 -0.062 RESID 3 (D): CA 54.971 54.971 55.412 -0.441 RESID 3 (D): CB 40.832 40.832 41.649 -0.817 RESID 3 (D): H 8.282 8.282 8.569 -0.287 RESID 4 (S): N 115.202 115.202 113.507 1.695 RESID 4 (S): HA 4.271 4.271 4.365 -0.094 RESID 4 (S): C 174.641 174.641 175.088 -0.447 RESID 4 (S): CA 58.820 58.820 58.991 -0.171 RESID 4 (S): CB 63.542 63.542 63.168 0.374 RESID 4 (S): H 8.122 8.122 8.471 -0.349 RESID 5 (D): N 122.233 122.233 118.657 3.576 RESID 5 (D): HA 4.488 4.488 4.620 -0.132 RESID 5 (D): C 176.466 176.466 177.315 -0.849 RESID 5 (D): CA 54.862 54.862 54.980 -0.118 RESID 5 (D): CB 40.777 40.777 40.235 0.542 RESID 5 (D): H 8.214 8.214 8.339 -0.125 RESID 6 (K): N 120.565 120.565 120.567 -0.002 RESID 6 (K): HA 4.147 4.147 4.034 0.113 RESID 6 (K): C 176.867 176.867 178.362 -1.495 RESID 6 (K): CA 56.538 56.538 58.353 -1.815 RESID 6 (K): CB 33.002 33.002 31.294 1.708 RESID 6 (K): H 7.948 7.948 8.032 -0.084 RESID 7 (E): N 121.169 121.169 116.250 4.919 RESID 7 (E): HA 4.119 4.119 4.203 -0.084 RESID 7 (E): C 176.415 176.415 176.725 -0.310 RESID 7 (E): CA 56.647 56.647 57.481 -0.834 RESID 7 (E): CB 29.992 29.992 29.692 0.300 RESID 7 (E): H 8.221 8.221 8.454 -0.233 RESID 8 (K): N 121.501 121.501 119.761 1.740 RESID 8 (K): HA 4.186 4.186 4.470 -0.284 RESID 8 (K): C 176.560 176.560 175.046 1.514 RESID 8 (K): CA 56.238 56.238 54.497 1.741 RESID 8 (K): CB 33.082 33.082 32.895 0.187 RESID 8 (K): H 8.075 8.075 7.509 0.566 RESID 9 (E): N 121.688 121.688 119.816 1.872 RESID 9 (E): HA 4.146 4.146 4.184 -0.038 RESID 9 (E): C 175.306 175.306 176.193 -0.887 RESID 9 (E): CA 56.554 56.554 56.543 0.011 RESID 9 (E): CB 30.623 30.623 30.711 -0.088 RESID 9 (E): H 8.283 8.283 7.458 0.825 RESID 10 (N): N 124.685 124.685 124.432 0.253 RESID 10 (N): HA 4.337 4.337 4.553 -0.216 RESID 10 (N): C 176.279 176.279 176.049 0.230 RESID 10 (N): CA 54.753 54.753 54.428 0.325 RESID 10 (N): CB 40.723 40.723 38.192 2.531 RESID 10 (N): H 7.949 7.949 8.737 -0.788 RESID 11 (G): N 114.180 114.180 107.193 6.987 RESID 11 (G): C 174.419 174.419 174.227 0.192 RESID 11 (G): CA 45.527 45.527 45.115 0.412 RESID 11 (G): H 8.212 8.212 8.408 -0.196 RESID 12 (K): N 120.650 120.650 120.471 0.179 RESID 12 (K): HA 4.186 4.186 4.216 -0.030 RESID 12 (K): C 176.406 176.406 176.615 -0.209 RESID 12 (K): CA 56.265 56.265 55.952 0.313 RESID 12 (K): CB 33.002 33.002 31.463 1.539 RESID 12 (K): H 8.191 8.191 8.259 -0.068 RESID 13 (M): N 120.939 120.939 121.733 -0.794 RESID 13 (M): HA 4.296 4.296 4.498 -0.202 RESID 13 (M): C 176.355 176.355 176.619 -0.264 RESID 13 (M): CA 55.176 55.176 55.588 -0.412 RESID 13 (M): CB 32.875 32.875 32.759 0.116 RESID 13 (M): H 8.201 8.201 7.961 0.240 RESID 14 (G): N 109.158 109.158 106.660 2.498 RESID 14 (G): C 173.088 173.088 173.355 -0.267 RESID 14 (G): CA 44.885 44.885 44.739 0.146 RESID 14 (G): H 7.737 7.737 8.534 -0.797 RESID 15 (C): N 116.564 116.564 120.440 -3.876 RESID 15 (C): HA 3.886 3.886 4.266 -0.380 RESID 15 (C): C 173.720 173.720 175.069 -1.349 RESID 15 (C): CA 57.742 57.742 58.303 -0.561 RESID 15 (C): CB 27.361 27.361 26.221 1.141 RESID 15 (C): H 6.996 6.996 7.672 -0.676 RESID 16 (W): N 118.113 118.113 128.522 -10.409 RESID 16 (W): HA 4.539 4.539 4.764 -0.225 RESID 16 (W): C 177.733 177.733 175.524 2.209 RESID 16 (W): CA 57.032 57.032 55.102 1.930 RESID 16 (W): CB 30.282 30.282 30.648 -0.365 RESID 16 (W): H 6.691 6.691 7.938 -1.247 RESID 17 (S): N 121.782 121.782 114.333 7.449 RESID 17 (S): HA 4.590 4.590 4.547 0.043 RESID 17 (S): C 175.037 175.037 176.537 -1.500 RESID 17 (S): CA 57.892 57.892 58.461 -0.569 RESID 17 (S): CB 64.225 64.225 64.482 -0.257 RESID 17 (S): H 9.164 9.164 8.555 0.609 RESID 18 (I): N 122.378 122.378 124.318 -1.940 RESID 18 (I): HA 3.770 3.770 3.854 -0.084 RESID 18 (I): C 177.541 177.541 178.033 -0.492 RESID 18 (I): CA 65.208 65.208 64.515 0.693 RESID 18 (I): CB 37.488 37.488 36.792 0.696 RESID 18 (I): H 9.017 9.017 9.314 -0.297 RESID 19 (E): N 118.734 118.734 118.882 -0.148 RESID 19 (E): HA 4.051 4.051 4.278 -0.227 RESID 19 (E): C 178.923 178.923 178.734 0.189 RESID 19 (E): CA 60.065 60.065 59.246 0.819 RESID 19 (E): CB 28.540 28.540 29.116 -0.576 RESID 19 (E): H 8.838 8.838 8.860 -0.022 RESID 20 (H): N 121.433 121.433 119.479 1.954 RESID 20 (H): HA 4.091 4.091 4.393 -0.302 RESID 20 (H): C 177.234 177.234 177.268 -0.034 RESID 20 (H): CA 60.471 60.471 59.666 0.805 RESID 20 (H): CB 31.538 31.538 29.466 2.071 RESID 20 (H): H 8.073 8.073 8.024 0.049 RESID 21 (V): N 118.624 118.624 119.313 -0.689 RESID 21 (V): HA 3.004 3.004 3.232 -0.228 RESID 21 (V): CA 66.640 66.640 66.986 -0.346 RESID 21 (V): CB 31.183 31.183 31.513 -0.330 RESID 21 (V): H 7.716 7.716 8.189 -0.473 RESID 22 (E): N 116.998 116.998 117.128 -0.130 RESID 22 (E): HA 3.626 3.626 3.925 -0.299 RESID 22 (E): C 178.718 178.718 178.231 0.487 RESID 22 (E): CA 59.884 59.884 58.977 0.906 RESID 22 (E): CB 29.859 29.859 29.315 0.544 RESID 22 (E): H 8.585 8.585 8.002 0.583 RESID 23 (Q): N 115.542 115.542 116.575 -1.033 RESID 23 (Q): HA 3.722 3.722 4.199 -0.477 RESID 23 (Q): C 177.763 177.763 177.365 0.398 RESID 23 (Q): CA 57.878 57.878 56.881 0.997 RESID 23 (Q): CB 29.012 29.012 29.223 -0.211 RESID 23 (Q): H 7.515 7.515 7.840 -0.325 RESID 24 (Y): N 112.086 112.086 117.354 -5.268 RESID 24 (Y): HA 4.406 4.406 4.409 -0.003 RESID 24 (Y): C 176.897 176.897 175.532 1.365 RESID 24 (Y): CA 58.520 58.520 58.257 0.264 RESID 24 (Y): CB 39.767 39.767 39.478 0.289 RESID 24 (Y): H 7.797 7.797 7.776 0.021 RESID 25 (L): N 124.285 124.285 121.549 2.736 RESID 25 (L): HA 4.426 4.426 4.211 0.215 RESID 25 (L): C 178.206 178.206 177.840 0.366 RESID 25 (L): CA 57.223 57.223 56.093 1.130 RESID 25 (L): CB 40.655 40.655 41.305 -0.650 RESID 25 (L): H 8.611 8.611 7.819 0.792 RESID 26 (G): N 112.197 112.197 113.135 -0.938 RESID 26 (G): C 174.078 174.078 174.558 -0.480 RESID 26 (G): CA 44.967 44.967 44.783 0.184 RESID 26 (G): H 8.927 8.927 8.333 0.594 RESID 27 (T): N 111.235 111.235 114.832 -3.597 RESID 27 (T): HA 4.679 4.679 4.537 0.142 RESID 27 (T): C 176.040 176.040 174.396 1.644 RESID 27 (T): CA 60.635 60.635 60.178 0.457 RESID 27 (T): CB 72.509 72.509 70.135 2.374 RESID 27 (T): H 7.642 7.642 7.629 0.013 RESID 28 (D): N 119.211 119.211 118.086 1.125 RESID 28 (D): HA 4.180 4.180 4.538 -0.358 RESID 28 (D): C 177.080 177.080 176.923 0.157 RESID 28 (D): CA 56.882 56.882 56.108 0.774 RESID 28 (D): CB 40.286 40.286 40.553 -0.267 RESID 28 (D): H 8.746 8.746 8.681 0.065 RESID 29 (E): N 116.206 116.206 119.374 -3.168 RESID 29 (E): HA 3.907 3.907 4.256 -0.349 RESID 29 (E): C 176.859 176.859 176.677 0.182 RESID 29 (E): CA 57.059 57.059 57.715 -0.656 RESID 29 (E): CB 30.048 30.048 30.700 -0.652 RESID 29 (E): H 7.549 7.549 7.540 0.009 RESID 30 (L): N 117.943 117.943 120.669 -2.726 RESID 30 (L): HA 4.204 4.204 4.739 -0.535 RESID 30 (L): CA 53.214 53.214 51.335 1.879 RESID 30 (L): CB 41.569 41.569 43.027 -1.458 RESID 30 (L): H 6.896 6.896 7.724 -0.828 RESID 31 (P): HA 4.235 4.235 4.810 -0.575 RESID 31 (P): C 177.690 177.690 178.262 -0.572 RESID 31 (P): CA 62.587 62.587 62.094 0.493 RESID 31 (P): CB 32.234 32.234 32.697 -0.463 RESID 32 (K): N 122.003 122.003 122.404 -0.401 RESID 32 (K): HA 3.661 3.661 3.787 -0.126 RESID 32 (K): C 178.650 178.650 178.590 0.060 RESID 32 (K): CA 60.799 60.799 60.556 0.243 RESID 32 (K): CB 32.930 32.930 31.773 1.157 RESID 32 (K): H 9.005 9.005 8.766 0.239 RESID 33 (N): N 112.554 112.554 117.094 -4.540 RESID 33 (N): HA 4.296 4.296 4.360 -0.064 RESID 33 (N): C 177.166 177.166 176.774 0.392 RESID 33 (N): CA 56.227 56.227 56.426 -0.199 RESID 33 (N): CB 38.375 38.375 38.258 0.117 RESID 33 (N): H 9.009 9.009 8.457 0.552 RESID 34 (D): N 119.628 119.628 120.247 -0.619 RESID 34 (D): HA 4.337 4.337 4.505 -0.168 RESID 34 (D): C 178.735 178.735 178.430 0.305 RESID 34 (D): CA 57.332 57.332 56.948 0.384 RESID 34 (D): CB 39.645 39.645 40.866 -1.221 RESID 34 (D): H 7.336 7.336 7.548 -0.212 RESID 35 (L): N 121.739 121.739 121.419 0.320 RESID 35 (L): HA 4.160 4.160 4.193 -0.033 RESID 35 (L): C 177.967 177.967 178.397 -0.430 RESID 35 (L): CA 57.701 57.701 58.254 -0.553 RESID 35 (L): CB 42.251 42.251 41.635 0.617 RESID 35 (L): H 6.746 6.746 7.512 -0.766 RESID 36 (I): N 118.743 118.743 118.694 0.049 RESID 36 (I): HA 3.278 3.278 3.626 -0.348 RESID 36 (I): C 177.319 177.319 178.214 -0.895 RESID 36 (I): CA 66.640 66.640 65.594 1.046 RESID 36 (I): CB 38.389 38.389 37.652 0.737 RESID 36 (I): H 8.091 8.091 8.078 0.013 RESID 37 (T): N 114.997 114.997 116.741 -1.744 RESID 37 (T): HA 3.996 3.996 3.990 0.006 RESID 37 (T): C 175.733 175.733 176.281 -0.548 RESID 37 (T): CA 66.558 66.558 67.145 -0.588 RESID 37 (T): CB 68.769 68.769 68.836 -0.067 RESID 37 (T): H 8.255 8.255 8.173 0.082 RESID 38 (Y): N 120.803 120.803 123.473 -2.670 RESID 38 (Y): HA 3.948 3.948 4.145 -0.197 RESID 38 (Y): C 178.752 178.752 177.599 1.153 RESID 38 (Y): CA 62.614 62.614 62.090 0.524 RESID 38 (Y): CB 38.703 38.703 38.385 0.318 RESID 38 (Y): H 7.643 7.643 8.203 -0.560 RESID 39 (L): N 119.424 119.424 118.805 0.619 RESID 39 (L): HA 3.449 3.449 3.447 0.002 RESID 39 (L): C 178.172 178.172 178.885 -0.713 RESID 39 (L): CA 58.015 58.015 58.569 -0.554 RESID 39 (L): CB 41.351 41.351 41.508 -0.157 RESID 39 (L): H 8.163 8.163 8.300 -0.137 RESID 40 (Q): N 116.368 116.368 115.693 0.675 RESID 40 (Q): HA 3.955 3.955 4.092 -0.137 RESID 40 (Q): C 178.087 178.087 177.516 0.571 RESID 40 (Q): CA 59.284 59.284 57.958 1.326 RESID 40 (Q): CB 28.167 28.167 28.579 -0.412 RESID 40 (Q): H 8.608 8.608 8.057 0.551 RESID 41 (K): N 115.406 115.406 118.962 -3.556 RESID 41 (K): HA 4.091 4.091 4.151 -0.060 RESID 41 (K): C 177.524 177.524 178.398 -0.874 RESID 41 (K): CA 57.551 57.551 58.874 -1.323 RESID 41 (K): CB 33.230 33.230 32.659 0.571 RESID 41 (K): H 7.745 7.745 7.826 -0.081 RESID 42 (N): N 113.618 113.618 115.229 -1.611 RESID 42 (N): HA 4.638 4.638 4.656 -0.018 RESID 42 (N): C 173.805 173.805 175.017 -1.212 RESID 42 (N): CA 54.753 54.753 54.375 0.378 RESID 42 (N): CB 41.542 41.542 40.124 1.418 RESID 42 (N): H 7.093 7.093 7.809 -0.716 RESID 43 (A): N 123.067 123.067 122.317 0.750 RESID 43 (A): HA 4.584 4.584 4.510 0.074 RESID 43 (A): C 175.698 175.698 176.639 -0.941 RESID 43 (A): CA 51.095 51.095 51.251 -0.156 RESID 43 (A): CB 21.834 21.834 19.599 2.235 RESID 43 (A): H 8.173 8.173 7.633 0.540 RESID 44 (D): N 117.619 117.619 119.334 -1.715 RESID 44 (D): HA 4.570 4.570 4.695 -0.125 RESID 44 (D): C 175.954 175.954 177.789 -1.835 RESID 44 (D): CA 52.788 52.788 53.890 -1.102 RESID 44 (D): CB 42.415 42.415 42.121 0.294 RESID 44 (D): H 8.144 8.144 8.361 -0.217 RESID 45 (A): N 121.671 121.671 124.515 -2.844 RESID 45 (A): HA 3.968 3.968 4.099 -0.131 RESID 45 (A): C 180.168 180.168 179.170 0.998 RESID 45 (A): CA 55.799 55.799 54.969 0.830 RESID 45 (A): CB 18.504 18.504 18.503 0.001 RESID 45 (A): H 8.438 8.438 8.645 -0.207 RESID 46 (A): N 120.241 120.241 121.510 -1.269 RESID 46 (A): HA 3.961 3.961 4.190 -0.229 RESID 46 (A): C 180.526 180.526 179.591 0.935 RESID 46 (A): CA 55.299 55.299 54.724 0.575 RESID 46 (A): CB 17.903 17.903 18.124 -0.221 RESID 46 (A): H 8.331 8.331 8.349 -0.018 RESID 47 (F): N 122.948 122.948 119.204 3.744 RESID 47 (F): HA 4.290 4.290 4.198 0.092 RESID 47 (F): C 177.558 177.558 176.985 0.573 RESID 47 (F): CA 61.741 61.741 62.006 -0.265 RESID 47 (F): CB 39.194 39.194 39.463 -0.269 RESID 47 (F): H 8.123 8.123 7.953 0.170 RESID 48 (L): N 118.692 118.692 118.205 0.487 RESID 48 (L): HA 3.914 3.914 4.247 -0.333 RESID 48 (L): C 179.435 179.435 179.357 0.078 RESID 48 (L): CA 57.974 57.974 57.171 0.803 RESID 48 (L): CB 40.840 40.840 40.804 0.036 RESID 48 (L): H 8.280 8.280 7.654 0.626 RESID 49 (R): N 117.807 117.807 118.294 -0.487 RESID 49 (R): HA 3.934 3.934 4.075 -0.141 RESID 49 (R): C 180.015 180.015 178.512 1.503 RESID 49 (R): CA 59.502 59.502 59.090 0.412 RESID 49 (R): CB 29.798 29.798 30.062 -0.264 RESID 49 (R): H 8.229 8.229 8.054 0.175 RESID 50 (H): N 121.126 121.126 118.956 2.170 RESID 50 (H): HA 3.886 3.886 4.265 -0.379 RESID 50 (H): C 176.944 176.944 176.293 0.651 RESID 50 (H): CA 59.666 59.666 58.707 0.959 RESID 50 (H): CB 29.968 29.968 29.901 0.068 RESID 50 (H): H 8.101 8.101 7.699 0.402 RESID 51 (W): N 114.844 114.844 116.874 -2.030 RESID 51 (W): HA 4.105 4.105 4.558 -0.453 RESID 51 (W): C 173.481 173.481 175.370 -1.889 RESID 51 (W): CA 57.046 57.046 57.736 -0.690 RESID 51 (W): CB 29.095 29.095 29.925 -0.830 RESID 51 (W): H 7.653 7.653 7.699 -0.046 RESID 52 (K): N 115.576 115.576 113.690 1.886 RESID 52 (K): HA 3.952 3.952 3.955 -0.003 RESID 52 (K): C 176.108 176.108 176.780 -0.672 RESID 52 (K): CA 57.223 57.223 57.166 0.057 RESID 52 (K): CB 28.071 28.071 29.543 -1.472 RESID 52 (K): H 7.511 7.511 7.755 -0.244 RESID 53 (L): N 118.190 118.190 117.419 0.771 RESID 53 (L): HA 4.542 4.542 4.402 0.140 RESID 53 (L): C 175.801 175.801 177.019 -1.218 RESID 53 (L): CA 52.774 52.774 55.286 -2.512 RESID 53 (L): CB 42.784 42.784 41.247 1.537 RESID 53 (L): H 8.737 8.737 8.284 0.453 RESID 54 (T): N 108.341 108.341 113.631 -5.290 RESID 54 (T): HA 4.372 4.372 4.358 0.014 RESID 54 (T): C 174.146 174.146 175.854 -1.708 RESID 54 (T): CA 60.772 60.772 63.424 -2.652 RESID 54 (T): CB 69.970 69.970 69.300 0.670 RESID 54 (T): H 7.110 7.110 7.613 -0.503 RESID 55 (G): N 109.311 109.311 109.152 0.159 RESID 55 (G): C 173.583 173.583 174.030 -0.447 RESID 55 (G): CA 43.985 43.985 44.450 -0.465 RESID 55 (G): H 8.299 8.299 7.553 0.746 RESID 56 (T): N 109.652 109.652 114.825 -5.173 RESID 56 (T): HA 4.222 4.222 4.392 -0.170 RESID 56 (T): CA 61.195 61.195 61.800 -0.605 RESID 56 (T): CB 70.257 70.257 70.138 0.119 RESID 56 (T): H 8.153 8.153 8.099 0.054 RESID 57 (N): HA 4.064 4.064 4.344 -0.280 RESID 57 (N): CA 56.882 56.882 57.299 -0.417 RESID 57 (N): CB 37.993 37.993 38.331 -0.338 RESID 58 (K): N 118.130 118.130 120.626 -2.496 RESID 58 (K): HA 3.777 3.777 3.989 -0.212 RESID 58 (K): C 178.377 178.377 178.587 -0.210 RESID 58 (K): CA 59.502 59.502 59.697 -0.195 RESID 58 (K): CB 32.425 32.425 32.413 0.013 RESID 58 (K): H 8.315 8.315 7.753 0.562 RESID 59 (S): N 115.440 115.440 115.187 0.253 RESID 59 (S): HA 4.071 4.071 4.270 -0.199 RESID 59 (S): C 176.586 176.586 176.991 -0.405 RESID 59 (S): CA 60.922 60.922 61.365 -0.443 RESID 59 (S): CB 62.942 62.942 62.648 0.294 RESID 59 (S): H 7.742 7.742 7.727 0.015 RESID 60 (I): N 123.459 123.459 122.541 0.918 RESID 60 (I): HA 3.772 3.772 3.724 0.048 RESID 60 (I): C 177.567 177.567 177.501 0.066 RESID 60 (I): CA 64.751 64.751 65.591 -0.840 RESID 60 (I): CB 38.355 38.355 37.658 0.697 RESID 60 (I): H 8.052 8.052 7.867 0.185 RESID 61 (R): N 116.845 116.845 119.145 -2.300 RESID 61 (R): HA 3.751 3.751 4.311 -0.560 RESID 61 (R): C 177.336 177.336 178.336 -1.000 RESID 61 (R): CA 59.489 59.489 58.816 0.672 RESID 61 (R): CB 30.002 30.002 29.803 0.199 RESID 61 (R): H 8.151 8.151 8.121 0.030 RESID 62 (K): N 116.070 116.070 119.919 -3.849 RESID 62 (K): HA 4.098 4.098 4.138 -0.040 RESID 62 (K): C 177.592 177.592 178.221 -0.629 RESID 62 (K): CA 57.537 57.537 58.571 -1.034 RESID 62 (K): CB 32.862 32.862 32.043 0.819 RESID 62 (K): H 7.322 7.322 7.806 -0.484 RESID 63 (N): N 115.627 115.627 115.821 -0.194 RESID 63 (N): HA 4.686 4.686 4.684 0.002 RESID 63 (N): C 175.101 175.101 176.182 -1.081 RESID 63 (N): CA 53.989 53.989 54.601 -0.612 RESID 63 (N): CB 40.231 40.231 39.740 0.491 RESID 63 (N): H 7.837 7.837 7.879 -0.042 RESID 64 (R): N 119.833 119.833 120.964 -1.131 RESID 64 (R): HA 4.871 4.871 4.458 0.413 RESID 64 (R): C 175.046 175.046 175.300 -0.254 RESID 64 (R): CA 53.637 53.637 54.296 -0.659 RESID 64 (R): CB 31.749 31.749 28.777 2.972 RESID 64 (R): H 8.001 8.001 8.313 -0.312 RESID 65 (N): N 120.471 120.471 123.329 -2.858 RESID 65 (N): HA 4.697 4.697 4.648 0.049 RESID 65 (N): CA 51.310 51.310 54.098 -2.788 RESID 65 (N): CB 39.117 39.117 39.746 -0.629 RESID 65 (N): H 8.537 8.537 8.344 0.193 RESID 66 (C): HA 3.852 3.852 4.041 -0.189 RESID 66 (C): C 176.023 176.023 176.718 -0.695 RESID 66 (C): CA 64.784 64.784 63.089 1.695 RESID 66 (C): CB 26.788 26.788 27.572 -0.784 RESID 67 (S): N 115.287 115.287 115.729 -0.442 RESID 67 (S): C 177.532 177.532 176.830 0.702 RESID 67 (S): CB 62.148 62.148 62.647 -0.499 RESID 67 (S): H 8.319 8.319 8.346 -0.027 RESID 68 (Q): N 123.110 123.110 120.261 2.849 RESID 68 (Q): HA 4.153 4.153 4.241 -0.088 RESID 68 (Q): C 178.701 178.701 178.572 0.129 RESID 68 (Q): CA 58.615 58.615 58.276 0.339 RESID 68 (Q): CB 28.262 28.262 28.512 -0.250 RESID 68 (Q): H 8.233 8.233 7.691 0.541 RESID 69 (L): N 119.645 119.645 119.623 0.022 RESID 69 (L): HA 3.900 3.900 4.014 -0.114 RESID 69 (L): C 178.535 178.535 179.133 -0.598 RESID 69 (L): CA 57.332 57.332 57.211 0.121 RESID 69 (L): CB 41.965 41.965 41.581 0.384 RESID 69 (L): H 7.721 7.721 7.379 0.342 RESID 70 (I): N 120.437 120.437 120.761 -0.324 RESID 70 (I): HA 3.298 3.298 3.652 -0.354 RESID 70 (I): C 177.336 177.336 177.797 -0.461 RESID 70 (I): CA 66.231 66.231 65.738 0.493 RESID 70 (I): CB 37.734 37.734 37.538 0.196 RESID 70 (I): H 8.458 8.458 8.221 0.237 RESID 71 (A): N 121.825 121.825 121.406 0.419 RESID 71 (A): HA 3.879 3.879 4.047 -0.168 RESID 71 (A): C 180.151 180.151 179.351 0.800 RESID 71 (A): CA 55.244 55.244 55.177 0.067 RESID 71 (A): CB 17.849 17.849 18.010 -0.161 RESID 71 (A): H 7.632 7.632 7.900 -0.268 RESID 72 (A): N 121.620 121.620 121.509 0.111 RESID 72 (A): HA 1.924 1.924 2.724 -0.800 RESID 72 (A): C 178.786 178.786 178.688 0.098 RESID 72 (A): CA 53.879 53.879 54.236 -0.357 RESID 72 (A): CB 17.248 17.248 17.848 -0.600 RESID 72 (A): H 7.266 7.266 7.748 -0.482 RESID 73 (Y): N 119.594 119.594 119.647 -0.053 RESID 73 (Y): HA 4.043 4.043 4.247 -0.203 RESID 73 (Y): C 177.677 177.677 177.857 -0.180 RESID 73 (Y): CA 62.928 62.928 62.171 0.757 RESID 73 (Y): CB 38.989 38.989 38.706 0.283 RESID 73 (Y): H 8.393 8.393 7.948 0.445 RESID 74 (K): N 119.432 119.432 118.915 0.517 RESID 74 (K): HA 3.654 3.654 3.939 -0.285 RESID 74 (K): C 178.462 178.462 178.511 -0.049 RESID 74 (K): CA 60.690 60.690 60.530 0.160 RESID 74 (K): CB 32.548 32.548 32.225 0.323 RESID 74 (K): H 8.848 8.848 8.288 0.560 RESID 75 (D): N 118.658 118.658 119.233 -0.575 RESID 75 (D): HA 4.501 4.501 4.524 -0.023 RESID 75 (D): C 178.569 178.569 178.797 -0.228 RESID 75 (D): CA 57.783 57.783 57.676 0.107 RESID 75 (D): CB 42.743 42.743 41.109 1.634 RESID 75 (D): H 7.609 7.609 8.086 -0.477 RESID 76 (F): N 120.539 120.539 120.693 -0.154 RESID 76 (F): HA 3.725 3.725 4.098 -0.373 RESID 76 (F): C 178.010 178.010 177.359 0.651 RESID 76 (F): CA 61.315 61.315 60.397 0.918 RESID 76 (F): CB 38.857 38.857 38.987 -0.130 RESID 76 (F): H 8.659 8.659 8.003 0.656 RESID 77 (C): N 116.419 116.419 118.731 -2.312 RESID 77 (C): HA 3.640 3.640 3.810 -0.170 RESID 77 (C): C 176.347 176.347 176.762 -0.415 RESID 77 (C): CA 62.983 62.983 61.677 1.306 RESID 77 (C): CB 27.143 27.143 26.942 0.201 RESID 77 (C): H 8.053 8.053 7.888 0.165 RESID 78 (E): N 117.773 117.773 118.537 -0.764 RESID 78 (E): HA 3.957 3.957 4.222 -0.265 RESID 78 (E): C 177.422 177.422 178.081 -0.659 RESID 78 (E): CA 57.701 57.701 58.063 -0.362 RESID 78 (E): CB 29.750 29.750 29.414 0.336 RESID 78 (E): H 7.814 7.814 8.149 -0.335 RESID 79 (H): N 115.747 115.747 117.893 -2.146 RESID 79 (H): HA 4.590 4.590 4.497 0.093 RESID 79 (H): C 175.733 175.733 175.977 -0.244 RESID 79 (H): CA 56.459 56.459 57.290 -0.831 RESID 79 (H): CB 29.600 29.600 31.015 -1.415 RESID 79 (H): H 7.909 7.909 7.878 0.031 RESID 80 (G): N 109.277 109.277 108.122 1.155 RESID 80 (G): C 174.300 174.300 173.862 0.438 RESID 80 (G): CA 45.909 45.909 44.667 1.242 RESID 80 (G): H 8.060 8.060 7.660 0.400 RESID 81 (T): N 113.584 113.584 114.678 -1.094 RESID 81 (T): HA 4.180 4.180 3.904 0.276 RESID 81 (T): C 174.914 174.914 176.341 -1.427 RESID 81 (T): CA 62.177 62.177 62.525 -0.348 RESID 81 (T): CB 69.656 69.656 68.969 0.687 RESID 81 (T): H 7.858 7.858 7.208 0.650 RESID 82 (K): N 123.391 123.391 128.497 -5.106 RESID 82 (K): HA 4.276 4.276 3.925 0.351 RESID 82 (K): C 176.807 176.807 177.504 -0.697 RESID 82 (K): CA 56.227 56.227 58.819 -2.592 RESID 82 (K): CB 32.698 32.698 31.698 1.000 RESID 82 (K): H 8.304 8.304 8.817 -0.513 RESID 83 (S): N 116.632 116.632 114.409 2.223 RESID 83 (S): HA 4.269 4.269 4.138 0.131 RESID 83 (S): C 175.136 175.136 175.685 -0.549 RESID 83 (S): CA 58.670 58.670 60.962 -2.292 RESID 83 (S): CB 63.774 63.774 63.444 0.330 RESID 83 (S): H 8.253 8.253 7.451 0.802 RESID 84 (G): N 110.588 110.588 108.947 1.641 RESID 84 (G): C 174.163 174.163 174.497 -0.334 RESID 84 (G): CA 45.363 45.363 45.972 -0.609 RESID 84 (G): H 8.305 8.305 7.785 0.520 RESID 85 (L): N 120.752 120.752 117.968 2.784 RESID 85 (L): HA 4.208 4.208 4.350 -0.142 RESID 85 (L): C 177.217 177.217 176.179 1.038 RESID 85 (L): CA 55.190 55.190 53.380 1.810 RESID 85 (L): CB 42.306 42.306 41.065 1.241 RESID 85 (L): H 7.957 7.957 7.638 0.319 RESID 86 (N): N 118.981 118.981 119.489 -0.508 RESID 86 (N): HA 4.563 4.563 4.558 0.005 RESID 86 (N): C 174.982 174.982 175.122 -0.140 RESID 86 (N): CA 53.333 53.333 53.423 -0.090 RESID 86 (N): CB 38.594 38.594 37.863 0.731 RESID 86 (N): H 8.388 8.388 8.023 0.365 RESID 87 (Q): N 120.769 120.769 127.338 -6.569 RESID 87 (Q): HA 4.249 4.249 4.593 -0.344 RESID 87 (Q): C 175.323 175.323 174.857 0.466 RESID 87 (Q): CA 55.626 55.626 54.941 0.685 RESID 87 (Q): CB 29.695 29.695 30.518 -0.823 RESID 87 (Q): H 8.248 8.248 8.064 0.184 N HA C CA CB H RESID 3 (D): 0.436 -0.120 -0.062 -0.441 -0.817 -0.287 RESID 4 (S): 1.695 -0.094 -0.447 -0.171 0.374 -0.349 RESID 5 (D): 3.576 -0.132 -0.849 -0.118 0.542 -0.125 RESID 6 (K): -0.002 0.113 -1.495 -1.815 1.708 -0.084 RESID 7 (E): 4.919 -0.084 -0.310 -0.834 0.300 -0.233 RESID 8 (K): 1.740 -0.284 1.514 1.741 0.187 0.566 RESID 9 (E): 1.872 -0.038 -0.887 0.011 -0.088 0.825 RESID 10 (N): 0.253 -0.216 0.230 0.325 2.531 -0.788 RESID 11 (G): 6.987 ----- 0.192 0.412 ----- -0.196 RESID 12 (K): 0.179 -0.030 -0.209 0.313 1.539 -0.068 RESID 13 (M): -0.794 -0.202 -0.264 -0.412 0.116 0.240 RESID 14 (G): 2.498 ----- -0.267 0.146 ----- -0.797 RESID 15 (C): -3.876 -0.380 -1.349 -0.561 1.141 -0.676 RESID 16 (W): -10.409 -0.225 2.209 1.930 -0.365 -1.247 RESID 17 (S): 7.449 0.043 -1.500 -0.569 -0.257 0.609 RESID 18 (I): -1.940 -0.084 -0.492 0.693 0.696 -0.297 RESID 19 (E): -0.148 -0.227 0.189 0.819 -0.576 -0.022 RESID 20 (H): 1.954 -0.302 -0.034 0.805 2.071 0.049 RESID 21 (V): -0.689 -0.228 ----- -0.346 -0.330 -0.473 RESID 22 (E): -0.130 -0.299 0.487 0.906 0.544 0.583 RESID 23 (Q): -1.033 -0.477 0.398 0.997 -0.211 -0.325 RESID 24 (Y): -5.268 -0.003 1.365 0.264 0.289 0.021 RESID 25 (L): 2.736 0.215 0.366 1.130 -0.650 0.792 RESID 26 (G): -0.938 ----- -0.480 0.184 ----- 0.594 RESID 27 (T): -3.597 0.142 1.644 0.457 2.374 0.013 RESID 28 (D): 1.125 -0.358 0.157 0.774 -0.267 0.065 RESID 29 (E): -3.168 -0.349 0.182 -0.656 -0.652 0.009 RESID 30 (L): -2.726 -0.535 ----- 1.879 -1.458 -0.828 RESID 31 (P): ----- -0.575 -0.572 0.493 -0.463 ----- RESID 32 (K): -0.401 -0.126 0.060 0.243 1.157 0.239 RESID 33 (N): -4.540 -0.064 0.392 -0.199 0.117 0.552 RESID 34 (D): -0.619 -0.168 0.305 0.384 -1.221 -0.212 RESID 35 (L): 0.320 -0.033 -0.430 -0.553 0.617 -0.766 RESID 36 (I): 0.049 -0.348 -0.895 1.046 0.737 0.013 RESID 37 (T): -1.744 0.006 -0.548 -0.588 -0.067 0.082 RESID 38 (Y): -2.670 -0.197 1.153 0.524 0.318 -0.560 RESID 39 (L): 0.619 0.002 -0.713 -0.554 -0.157 -0.137 RESID 40 (Q): 0.675 -0.137 0.571 1.326 -0.412 0.551 RESID 41 (K): -3.556 -0.060 -0.874 -1.323 0.571 -0.081 RESID 42 (N): -1.611 -0.018 -1.212 0.378 1.418 -0.716 RESID 43 (A): 0.750 0.074 -0.941 -0.156 2.235 0.540 RESID 44 (D): -1.715 -0.125 -1.835 -1.102 0.294 -0.217 RESID 45 (A): -2.844 -0.131 0.998 0.830 0.001 -0.207 RESID 46 (A): -1.269 -0.229 0.935 0.575 -0.221 -0.018 RESID 47 (F): 3.744 0.092 0.573 -0.265 -0.269 0.170 RESID 48 (L): 0.487 -0.333 0.078 0.803 0.036 0.626 RESID 49 (R): -0.487 -0.141 1.503 0.412 -0.264 0.175 RESID 50 (H): 2.170 -0.379 0.651 0.959 0.068 0.402 RESID 51 (W): -2.030 -0.453 -1.889 -0.690 -0.830 -0.046 RESID 52 (K): 1.886 -0.003 -0.672 0.057 -1.472 -0.244 RESID 53 (L): 0.771 0.140 -1.218 -2.512 1.537 0.453 RESID 54 (T): -5.290 0.014 -1.708 -2.652 0.670 -0.503 RESID 55 (G): 0.159 ----- -0.447 -0.465 ----- 0.746 RESID 56 (T): -5.173 -0.170 ----- -0.605 0.119 0.054 RESID 57 (N): ----- -0.280 ----- -0.417 -0.338 ----- RESID 58 (K): -2.496 -0.212 -0.210 -0.195 0.013 0.562 RESID 59 (S): 0.253 -0.199 -0.405 -0.443 0.294 0.015 RESID 60 (I): 0.918 0.048 0.066 -0.840 0.697 0.185 RESID 61 (R): -2.300 -0.560 -1.000 0.672 0.199 0.030 RESID 62 (K): -3.849 -0.040 -0.629 -1.034 0.819 -0.484 RESID 63 (N): -0.194 0.002 -1.081 -0.612 0.491 -0.042 RESID 64 (R): -1.131 0.413 -0.254 -0.659 2.972 -0.312 RESID 65 (N): -2.858 0.049 ----- -2.788 -0.629 0.193 RESID 66 (C): ----- -0.189 -0.695 1.695 -0.784 ----- RESID 67 (S): -0.442 ----- 0.702 ----- -0.499 -0.027 RESID 68 (Q): 2.849 -0.088 0.129 0.339 -0.250 0.541 RESID 69 (L): 0.022 -0.114 -0.598 0.121 0.384 0.342 RESID 70 (I): -0.324 -0.354 -0.461 0.493 0.196 0.237 RESID 71 (A): 0.419 -0.168 0.800 0.067 -0.161 -0.268 RESID 72 (A): 0.111 -0.800 0.098 -0.357 -0.600 -0.482 RESID 73 (Y): -0.053 -0.203 -0.180 0.757 0.283 0.445 RESID 74 (K): 0.517 -0.285 -0.049 0.160 0.323 0.560 RESID 75 (D): -0.575 -0.023 -0.228 0.107 1.634 -0.477 RESID 76 (F): -0.154 -0.373 0.651 0.918 -0.130 0.656 RESID 77 (C): -2.312 -0.170 -0.415 1.306 0.201 0.165 RESID 78 (E): -0.764 -0.265 -0.659 -0.362 0.336 -0.335 RESID 79 (H): -2.146 0.093 -0.244 -0.831 -1.415 0.031 RESID 80 (G): 1.155 ----- 0.438 1.242 ----- 0.400 RESID 81 (T): -1.094 0.276 -1.427 -0.348 0.687 0.650 RESID 82 (K): -5.106 0.351 -0.697 -2.592 1.000 -0.513 RESID 83 (S): 2.223 0.131 -0.549 -2.292 0.330 0.802 RESID 84 (G): 1.641 ----- -0.334 -0.609 ----- 0.520 RESID 85 (L): 2.784 -0.142 1.038 1.810 1.241 0.319 RESID 86 (N): -0.508 0.005 -0.140 -0.090 0.731 0.365 RESID 87 (Q): -6.569 -0.344 0.466 0.685 -0.823 0.184 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 83 Average Difference: 0.531 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 91 Average Difference: 0.097 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 81 Average Difference: 0.139 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 85 Average Difference: -0.002 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 80 Average Difference: -0.263 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 83 Average Difference: -0.033 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 124.635 -2.521 RESID 2 (K): HA 4.229 4.229 4.546 -0.317 RESID 2 (K): C 176.466 176.466 175.219 1.247 RESID 2 (K): CA 56.363 56.363 56.135 0.228 RESID 2 (K): CB 33.080 33.080 32.867 0.213 RESID 2 (K): H 8.503 8.503 8.467 0.036 RESID 3 (D): N 121.910 121.910 119.990 1.920 RESID 3 (D): HA 4.447 4.447 4.872 -0.425 RESID 3 (D): C 176.534 176.534 177.058 -0.524 RESID 3 (D): CA 54.971 54.971 54.842 0.130 RESID 3 (D): CB 40.832 40.832 41.616 -0.784 RESID 3 (D): H 8.282 8.282 7.904 0.378 RESID 4 (S): N 115.202 115.202 116.330 -1.128 RESID 4 (S): HA 4.271 4.271 4.201 0.070 RESID 4 (S): C 174.641 174.641 175.015 -0.374 RESID 4 (S): CA 58.820 58.820 60.891 -2.071 RESID 4 (S): CB 63.542 63.542 62.892 0.649 RESID 4 (S): H 8.122 8.122 8.546 -0.424 RESID 5 (D): N 122.233 122.233 119.515 2.718 RESID 5 (D): HA 4.488 4.488 4.413 0.075 RESID 5 (D): C 176.466 176.466 177.422 -0.956 RESID 5 (D): CA 54.862 54.862 56.543 -1.681 RESID 5 (D): CB 40.777 40.777 40.132 0.645 RESID 5 (D): H 8.214 8.214 8.572 -0.358 RESID 6 (K): N 120.565 120.565 118.696 1.869 RESID 6 (K): HA 4.147 4.147 4.237 -0.090 RESID 6 (K): C 176.867 176.867 176.714 0.153 RESID 6 (K): CA 56.538 56.538 57.546 -1.008 RESID 6 (K): CB 33.002 33.002 32.345 0.657 RESID 6 (K): H 7.948 7.948 7.528 0.420 RESID 7 (E): N 121.169 121.169 118.456 2.713 RESID 7 (E): HA 4.119 4.119 4.391 -0.272 RESID 7 (E): C 176.415 176.415 177.474 -1.059 RESID 7 (E): CA 56.647 56.647 57.478 -0.831 RESID 7 (E): CB 29.992 29.992 31.369 -1.377 RESID 7 (E): H 8.221 8.221 7.716 0.505 RESID 8 (K): N 121.501 121.501 118.493 3.008 RESID 8 (K): HA 4.186 4.186 4.280 -0.094 RESID 8 (K): C 176.560 176.560 177.363 -0.803 RESID 8 (K): CA 56.238 56.238 56.893 -0.655 RESID 8 (K): CB 33.082 33.082 33.054 0.028 RESID 8 (K): H 8.075 8.075 7.945 0.130 RESID 9 (E): N 121.688 121.688 121.248 0.440 RESID 9 (E): HA 4.146 4.146 4.239 -0.093 RESID 9 (E): C 175.306 175.306 175.851 -0.545 RESID 9 (E): CA 56.554 56.554 56.429 0.125 RESID 9 (E): CB 30.623 30.623 30.389 0.234 RESID 9 (E): H 8.283 8.283 7.852 0.431 RESID 10 (N): N 124.685 124.685 122.367 2.318 RESID 10 (N): HA 4.337 4.337 4.556 -0.219 RESID 10 (N): C 176.279 176.279 176.268 0.011 RESID 10 (N): CA 54.753 54.753 54.092 0.661 RESID 10 (N): CB 40.723 40.723 38.731 1.992 RESID 10 (N): H 7.949 7.949 8.277 -0.328 RESID 11 (G): N 114.180 114.180 111.842 2.338 RESID 11 (G): C 174.419 174.419 174.309 0.110 RESID 11 (G): CA 45.527 45.527 45.068 0.459 RESID 11 (G): H 8.212 8.212 8.661 -0.449 RESID 12 (K): N 120.650 120.650 120.196 0.454 RESID 12 (K): HA 4.186 4.186 4.495 -0.309 RESID 12 (K): C 176.406 176.406 177.479 -1.073 RESID 12 (K): CA 56.265 56.265 55.572 0.693 RESID 12 (K): CB 33.002 33.002 32.689 0.313 RESID 12 (K): H 8.191 8.191 7.823 0.368 RESID 13 (M): N 120.939 120.939 122.851 -1.912 RESID 13 (M): HA 4.296 4.296 4.158 0.138 RESID 13 (M): C 176.355 176.355 176.657 -0.302 RESID 13 (M): CA 55.176 55.176 55.474 -0.298 RESID 13 (M): CB 32.875 32.875 31.650 1.225 RESID 13 (M): H 8.201 8.201 8.584 -0.383 RESID 14 (G): N 109.158 109.158 109.210 -0.052 RESID 14 (G): C 173.088 173.088 172.842 0.246 RESID 14 (G): CA 44.885 44.885 44.571 0.314 RESID 14 (G): H 7.737 7.737 8.660 -0.923 RESID 15 (C): N 116.564 116.564 117.117 -0.553 RESID 15 (C): HA 3.886 3.886 4.020 -0.134 RESID 15 (C): C 173.720 173.720 174.761 -1.041 RESID 15 (C): CA 57.742 57.742 56.785 0.958 RESID 15 (C): CB 27.361 27.361 27.535 -0.174 RESID 15 (C): H 6.996 6.996 7.415 -0.419 RESID 16 (W): N 118.113 118.113 127.096 -8.983 RESID 16 (W): HA 4.539 4.539 4.767 -0.228 RESID 16 (W): C 177.733 177.733 175.609 2.124 RESID 16 (W): CA 57.032 57.032 55.616 1.416 RESID 16 (W): CB 30.282 30.282 30.845 -0.563 RESID 16 (W): H 6.691 6.691 7.806 -1.115 RESID 17 (S): N 121.782 121.782 115.194 6.588 RESID 17 (S): HA 4.590 4.590 4.663 -0.073 RESID 17 (S): C 175.037 175.037 176.314 -1.277 RESID 17 (S): CA 57.892 57.892 58.130 -0.238 RESID 17 (S): CB 64.225 64.225 64.669 -0.444 RESID 17 (S): H 9.164 9.164 8.376 0.788 RESID 18 (I): N 122.378 122.378 123.278 -0.900 RESID 18 (I): HA 3.770 3.770 3.868 -0.098 RESID 18 (I): C 177.541 177.541 178.098 -0.557 RESID 18 (I): CA 65.208 65.208 63.941 1.268 RESID 18 (I): CB 37.488 37.488 37.063 0.425 RESID 18 (I): H 9.017 9.017 9.129 -0.112 RESID 19 (E): N 118.734 118.734 119.134 -0.400 RESID 19 (E): HA 4.051 4.051 4.148 -0.097 RESID 19 (E): C 178.923 178.923 178.742 0.181 RESID 19 (E): CA 60.065 60.065 60.153 -0.088 RESID 19 (E): CB 28.540 28.540 29.262 -0.721 RESID 19 (E): H 8.838 8.838 8.780 0.058 RESID 20 (H): N 121.433 121.433 119.163 2.270 RESID 20 (H): HA 4.091 4.091 4.340 -0.249 RESID 20 (H): C 177.234 177.234 177.216 0.018 RESID 20 (H): CA 60.471 60.471 59.614 0.857 RESID 20 (H): CB 31.538 31.538 29.387 2.151 RESID 20 (H): H 8.073 8.073 8.024 0.049 RESID 21 (V): N 118.624 118.624 119.231 -0.607 RESID 21 (V): HA 3.004 3.004 3.136 -0.132 RESID 21 (V): CA 66.640 66.640 66.901 -0.261 RESID 21 (V): CB 31.183 31.183 31.420 -0.237 RESID 21 (V): H 7.716 7.716 8.017 -0.301 RESID 22 (E): N 116.998 116.998 117.779 -0.781 RESID 22 (E): HA 3.626 3.626 3.863 -0.237 RESID 22 (E): C 178.718 178.718 178.684 0.034 RESID 22 (E): CA 59.884 59.884 59.074 0.810 RESID 22 (E): CB 29.859 29.859 29.153 0.706 RESID 22 (E): H 8.585 8.585 7.995 0.590 RESID 23 (Q): N 115.542 115.542 117.785 -2.243 RESID 23 (Q): HA 3.722 3.722 4.103 -0.381 RESID 23 (Q): C 177.763 177.763 177.972 -0.209 RESID 23 (Q): CA 57.878 57.878 57.640 0.238 RESID 23 (Q): CB 29.012 29.012 29.017 -0.006 RESID 23 (Q): H 7.515 7.515 7.813 -0.298 RESID 24 (Y): N 112.086 112.086 116.270 -4.184 RESID 24 (Y): HA 4.406 4.406 4.390 0.016 RESID 24 (Y): C 176.897 176.897 175.608 1.289 RESID 24 (Y): CA 58.520 58.520 57.986 0.534 RESID 24 (Y): CB 39.767 39.767 38.644 1.123 RESID 24 (Y): H 7.797 7.797 7.618 0.179 RESID 25 (L): N 124.285 124.285 120.730 3.555 RESID 25 (L): HA 4.426 4.426 3.996 0.430 RESID 25 (L): C 178.206 178.206 177.696 0.510 RESID 25 (L): CA 57.223 57.223 56.418 0.805 RESID 25 (L): CB 40.655 40.655 41.699 -1.044 RESID 25 (L): H 8.611 8.611 7.522 1.089 RESID 26 (G): N 112.197 112.197 111.887 0.310 RESID 26 (G): C 174.078 174.078 174.352 -0.274 RESID 26 (G): CA 44.967 44.967 44.923 0.044 RESID 26 (G): H 8.927 8.927 8.411 0.516 RESID 27 (T): N 111.235 111.235 113.320 -2.085 RESID 27 (T): HA 4.679 4.679 4.657 0.022 RESID 27 (T): C 176.040 176.040 174.002 2.038 RESID 27 (T): CA 60.635 60.635 59.789 0.846 RESID 27 (T): CB 72.509 72.509 70.808 1.702 RESID 27 (T): H 7.642 7.642 7.563 0.079 RESID 28 (D): N 119.211 119.211 118.040 1.171 RESID 28 (D): HA 4.180 4.180 4.517 -0.337 RESID 28 (D): C 177.080 177.080 177.609 -0.529 RESID 28 (D): CA 56.882 56.882 56.529 0.353 RESID 28 (D): CB 40.286 40.286 40.812 -0.526 RESID 28 (D): H 8.746 8.746 8.615 0.131 RESID 29 (E): N 116.206 116.206 119.092 -2.886 RESID 29 (E): HA 3.907 3.907 4.204 -0.297 RESID 29 (E): C 176.859 176.859 177.079 -0.220 RESID 29 (E): CA 57.059 57.059 57.823 -0.764 RESID 29 (E): CB 30.048 30.048 30.470 -0.422 RESID 29 (E): H 7.549 7.549 7.702 -0.153 RESID 30 (L): N 117.943 117.943 120.205 -2.262 RESID 30 (L): HA 4.204 4.204 4.782 -0.578 RESID 30 (L): CA 53.214 53.214 51.625 1.589 RESID 30 (L): CB 41.569 41.569 43.176 -1.607 RESID 30 (L): H 6.896 6.896 7.674 -0.778 RESID 31 (P): HA 4.235 4.235 4.750 -0.515 RESID 31 (P): C 177.690 177.690 178.001 -0.311 RESID 31 (P): CA 62.587 62.587 62.415 0.172 RESID 31 (P): CB 32.234 32.234 32.805 -0.571 RESID 32 (K): N 122.003 122.003 122.109 -0.106 RESID 32 (K): HA 3.661 3.661 3.776 -0.115 RESID 32 (K): C 178.650 178.650 178.609 0.041 RESID 32 (K): CA 60.799 60.799 60.626 0.173 RESID 32 (K): CB 32.930 32.930 32.069 0.861 RESID 32 (K): H 9.005 9.005 8.608 0.397 RESID 33 (N): N 112.554 112.554 115.675 -3.121 RESID 33 (N): HA 4.296 4.296 4.413 -0.117 RESID 33 (N): C 177.166 177.166 177.071 0.095 RESID 33 (N): CA 56.227 56.227 56.884 -0.657 RESID 33 (N): CB 38.375 38.375 38.164 0.211 RESID 33 (N): H 9.009 9.009 8.551 0.458 RESID 34 (D): N 119.628 119.628 120.035 -0.407 RESID 34 (D): HA 4.337 4.337 4.526 -0.189 RESID 34 (D): C 178.735 178.735 178.530 0.205 RESID 34 (D): CA 57.332 57.332 56.938 0.394 RESID 34 (D): CB 39.645 39.645 40.889 -1.244 RESID 34 (D): H 7.336 7.336 7.638 -0.302 RESID 35 (L): N 121.739 121.739 121.714 0.025 RESID 35 (L): HA 4.160 4.160 4.208 -0.048 RESID 35 (L): C 177.967 177.967 178.406 -0.439 RESID 35 (L): CA 57.701 57.701 58.200 -0.499 RESID 35 (L): CB 42.251 42.251 41.591 0.660 RESID 35 (L): H 6.746 6.746 7.371 -0.625 RESID 36 (I): N 118.743 118.743 118.765 -0.022 RESID 36 (I): HA 3.278 3.278 3.633 -0.355 RESID 36 (I): C 177.319 177.319 178.296 -0.977 RESID 36 (I): CA 66.640 66.640 65.733 0.907 RESID 36 (I): CB 38.389 38.389 37.718 0.671 RESID 36 (I): H 8.091 8.091 8.270 -0.179 RESID 37 (T): N 114.997 114.997 116.621 -1.624 RESID 37 (T): HA 3.996 3.996 4.239 -0.243 RESID 37 (T): C 175.733 175.733 176.694 -0.961 RESID 37 (T): CA 66.558 66.558 66.845 -0.287 RESID 37 (T): CB 68.769 68.769 68.664 0.105 RESID 37 (T): H 8.255 8.255 8.240 0.015 RESID 38 (Y): N 120.803 120.803 123.419 -2.616 RESID 38 (Y): HA 3.948 3.948 4.184 -0.236 RESID 38 (Y): C 178.752 178.752 177.551 1.201 RESID 38 (Y): CA 62.614 62.614 62.070 0.544 RESID 38 (Y): CB 38.703 38.703 38.364 0.339 RESID 38 (Y): H 7.643 7.643 8.187 -0.544 RESID 39 (L): N 119.424 119.424 118.602 0.822 RESID 39 (L): HA 3.449 3.449 3.734 -0.285 RESID 39 (L): C 178.172 178.172 178.943 -0.771 RESID 39 (L): CA 58.015 58.015 58.217 -0.202 RESID 39 (L): CB 41.351 41.351 41.632 -0.281 RESID 39 (L): H 8.163 8.163 8.277 -0.114 RESID 40 (Q): N 116.368 116.368 116.622 -0.254 RESID 40 (Q): HA 3.955 3.955 4.125 -0.170 RESID 40 (Q): C 178.087 178.087 177.265 0.822 RESID 40 (Q): CA 59.284 59.284 58.010 1.274 RESID 40 (Q): CB 28.167 28.167 28.591 -0.424 RESID 40 (Q): H 8.608 8.608 7.968 0.640 RESID 41 (K): N 115.406 115.406 118.672 -3.266 RESID 41 (K): HA 4.091 4.091 4.153 -0.062 RESID 41 (K): C 177.524 177.524 177.691 -0.167 RESID 41 (K): CA 57.551 57.551 58.714 -1.163 RESID 41 (K): CB 33.230 33.230 32.786 0.444 RESID 41 (K): H 7.745 7.745 7.681 0.064 RESID 42 (N): N 113.618 113.618 115.915 -2.297 RESID 42 (N): HA 4.638 4.638 4.580 0.058 RESID 42 (N): C 173.805 173.805 175.814 -2.009 RESID 42 (N): CA 54.753 54.753 54.737 0.016 RESID 42 (N): CB 41.542 41.542 39.573 1.969 RESID 42 (N): H 7.093 7.093 7.808 -0.715 RESID 43 (A): N 123.067 123.067 123.847 -0.780 RESID 43 (A): HA 4.584 4.584 4.472 0.112 RESID 43 (A): C 175.698 175.698 176.130 -0.432 RESID 43 (A): CA 51.095 51.095 51.404 -0.309 RESID 43 (A): CB 21.834 21.834 19.953 1.881 RESID 43 (A): H 8.173 8.173 7.586 0.587 RESID 44 (D): N 117.619 117.619 120.925 -3.306 RESID 44 (D): HA 4.570 4.570 4.546 0.024 RESID 44 (D): C 175.954 175.954 177.661 -1.707 RESID 44 (D): CA 52.788 52.788 54.493 -1.706 RESID 44 (D): CB 42.415 42.415 42.403 0.013 RESID 44 (D): H 8.144 8.144 8.392 -0.248 RESID 45 (A): N 121.671 121.671 124.349 -2.678 RESID 45 (A): HA 3.968 3.968 4.081 -0.113 RESID 45 (A): C 180.168 180.168 179.219 0.949 RESID 45 (A): CA 55.799 55.799 55.120 0.679 RESID 45 (A): CB 18.504 18.504 18.622 -0.118 RESID 45 (A): H 8.438 8.438 8.631 -0.193 RESID 46 (A): N 120.241 120.241 121.323 -1.082 RESID 46 (A): HA 3.961 3.961 4.216 -0.255 RESID 46 (A): C 180.526 180.526 179.625 0.901 RESID 46 (A): CA 55.299 55.299 54.714 0.585 RESID 46 (A): CB 17.903 17.903 18.175 -0.272 RESID 46 (A): H 8.331 8.331 8.348 -0.017 RESID 47 (F): N 122.948 122.948 119.412 3.536 RESID 47 (F): HA 4.290 4.290 4.330 -0.040 RESID 47 (F): C 177.558 177.558 177.251 0.307 RESID 47 (F): CA 61.741 61.741 61.573 0.168 RESID 47 (F): CB 39.194 39.194 39.831 -0.637 RESID 47 (F): H 8.123 8.123 8.007 0.116 RESID 48 (L): N 118.692 118.692 118.871 -0.179 RESID 48 (L): HA 3.914 3.914 4.148 -0.234 RESID 48 (L): C 179.435 179.435 179.393 0.042 RESID 48 (L): CA 57.974 57.974 57.279 0.695 RESID 48 (L): CB 40.840 40.840 40.551 0.289 RESID 48 (L): H 8.280 8.280 7.736 0.544 RESID 49 (R): N 117.807 117.807 117.978 -0.171 RESID 49 (R): HA 3.934 3.934 4.017 -0.083 RESID 49 (R): C 180.015 180.015 178.100 1.915 RESID 49 (R): CA 59.502 59.502 59.252 0.250 RESID 49 (R): CB 29.798 29.798 30.000 -0.202 RESID 49 (R): H 8.229 8.229 8.000 0.229 RESID 50 (H): N 121.126 121.126 118.578 2.548 RESID 50 (H): HA 3.886 3.886 4.169 -0.283 RESID 50 (H): C 176.944 176.944 176.420 0.524 RESID 50 (H): CA 59.666 59.666 58.504 1.162 RESID 50 (H): CB 29.968 29.968 30.007 -0.039 RESID 50 (H): H 8.101 8.101 7.578 0.523 RESID 51 (W): N 114.844 114.844 116.997 -2.153 RESID 51 (W): HA 4.105 4.105 4.873 -0.768 RESID 51 (W): C 173.481 173.481 175.416 -1.935 RESID 51 (W): CA 57.046 57.046 56.927 0.119 RESID 51 (W): CB 29.095 29.095 29.677 -0.582 RESID 51 (W): H 7.653 7.653 7.752 -0.099 RESID 52 (K): N 115.576 115.576 114.814 0.762 RESID 52 (K): HA 3.952 3.952 3.930 0.022 RESID 52 (K): C 176.108 176.108 176.186 -0.078 RESID 52 (K): CA 57.223 57.223 57.477 -0.254 RESID 52 (K): CB 28.071 28.071 29.455 -1.384 RESID 52 (K): H 7.511 7.511 8.011 -0.500 RESID 53 (L): N 118.190 118.190 117.195 0.995 RESID 53 (L): HA 4.542 4.542 4.426 0.116 RESID 53 (L): C 175.801 175.801 177.000 -1.199 RESID 53 (L): CA 52.774 52.774 54.998 -2.224 RESID 53 (L): CB 42.784 42.784 41.347 1.437 RESID 53 (L): H 8.737 8.737 8.356 0.381 RESID 54 (T): N 108.341 108.341 113.555 -5.214 RESID 54 (T): HA 4.372 4.372 4.363 0.009 RESID 54 (T): C 174.146 174.146 175.834 -1.688 RESID 54 (T): CA 60.772 60.772 63.149 -2.377 RESID 54 (T): CB 69.970 69.970 69.334 0.636 RESID 54 (T): H 7.110 7.110 7.573 -0.463 RESID 55 (G): N 109.311 109.311 109.126 0.185 RESID 55 (G): C 173.583 173.583 174.072 -0.489 RESID 55 (G): CA 43.985 43.985 44.429 -0.444 RESID 55 (G): H 8.299 8.299 7.531 0.768 RESID 56 (T): N 109.652 109.652 114.779 -5.127 RESID 56 (T): HA 4.222 4.222 4.326 -0.104 RESID 56 (T): CA 61.195 61.195 61.861 -0.666 RESID 56 (T): CB 70.257 70.257 69.853 0.405 RESID 56 (T): H 8.153 8.153 8.099 0.054 RESID 57 (N): HA 4.064 4.064 4.419 -0.355 RESID 57 (N): CA 56.882 56.882 56.483 0.400 RESID 57 (N): CB 37.993 37.993 38.296 -0.303 RESID 58 (K): N 118.130 118.130 120.797 -2.667 RESID 58 (K): HA 3.777 3.777 4.122 -0.345 RESID 58 (K): C 178.377 178.377 178.550 -0.173 RESID 58 (K): CA 59.502 59.502 58.996 0.506 RESID 58 (K): CB 32.425 32.425 32.246 0.179 RESID 58 (K): H 8.315 8.315 7.657 0.658 RESID 59 (S): N 115.440 115.440 116.109 -0.669 RESID 59 (S): HA 4.071 4.071 4.257 -0.186 RESID 59 (S): C 176.586 176.586 176.886 -0.300 RESID 59 (S): CA 60.922 60.922 61.355 -0.433 RESID 59 (S): CB 62.942 62.942 63.023 -0.081 RESID 59 (S): H 7.742 7.742 7.744 -0.002 RESID 60 (I): N 123.459 123.459 122.594 0.865 RESID 60 (I): HA 3.772 3.772 3.792 -0.020 RESID 60 (I): C 177.567 177.567 177.262 0.305 RESID 60 (I): CA 64.751 64.751 65.439 -0.688 RESID 60 (I): CB 38.355 38.355 37.860 0.495 RESID 60 (I): H 8.052 8.052 7.815 0.237 RESID 61 (R): N 116.845 116.845 118.795 -1.950 RESID 61 (R): HA 3.751 3.751 4.101 -0.350 RESID 61 (R): C 177.336 177.336 177.621 -0.285 RESID 61 (R): CA 59.489 59.489 58.949 0.540 RESID 61 (R): CB 30.002 30.002 29.752 0.250 RESID 61 (R): H 8.151 8.151 8.322 -0.171 RESID 62 (K): N 116.070 116.070 119.682 -3.612 RESID 62 (K): HA 4.098 4.098 4.125 -0.027 RESID 62 (K): C 177.592 177.592 177.990 -0.398 RESID 62 (K): CA 57.537 57.537 58.978 -1.441 RESID 62 (K): CB 32.862 32.862 32.430 0.432 RESID 62 (K): H 7.322 7.322 7.796 -0.474 RESID 63 (N): N 115.627 115.627 114.479 1.148 RESID 63 (N): HA 4.686 4.686 4.756 -0.070 RESID 63 (N): C 175.101 175.101 175.908 -0.807 RESID 63 (N): CA 53.989 53.989 54.206 -0.217 RESID 63 (N): CB 40.231 40.231 39.714 0.517 RESID 63 (N): H 7.837 7.837 7.951 -0.114 RESID 64 (R): N 119.833 119.833 120.978 -1.145 RESID 64 (R): HA 4.871 4.871 4.599 0.272 RESID 64 (R): C 175.046 175.046 175.101 -0.055 RESID 64 (R): CA 53.637 53.637 54.036 -0.399 RESID 64 (R): CB 31.749 31.749 29.746 2.003 RESID 64 (R): H 8.001 8.001 8.035 -0.034 RESID 65 (N): N 120.471 120.471 122.798 -2.327 RESID 65 (N): HA 4.697 4.697 4.523 0.174 RESID 65 (N): CA 51.310 51.310 54.030 -2.720 RESID 65 (N): CB 39.117 39.117 39.339 -0.222 RESID 65 (N): H 8.537 8.537 8.724 -0.187 RESID 66 (C): HA 3.852 3.852 4.055 -0.203 RESID 66 (C): C 176.023 176.023 176.713 -0.690 RESID 66 (C): CA 64.784 64.784 62.253 2.531 RESID 66 (C): CB 26.788 26.788 27.759 -0.971 RESID 67 (S): N 115.287 115.287 116.369 -1.082 RESID 67 (S): C 177.532 177.532 176.677 0.855 RESID 67 (S): CB 62.148 62.148 62.486 -0.338 RESID 67 (S): H 8.319 8.319 8.410 -0.091 RESID 68 (Q): N 123.110 123.110 121.693 1.417 RESID 68 (Q): HA 4.153 4.153 4.259 -0.106 RESID 68 (Q): C 178.701 178.701 178.082 0.619 RESID 68 (Q): CA 58.615 58.615 58.595 0.020 RESID 68 (Q): CB 28.262 28.262 28.494 -0.232 RESID 68 (Q): H 8.233 8.233 7.477 0.756 RESID 69 (L): N 119.645 119.645 119.467 0.178 RESID 69 (L): HA 3.900 3.900 4.062 -0.162 RESID 69 (L): C 178.535 178.535 179.282 -0.747 RESID 69 (L): CA 57.332 57.332 57.368 -0.036 RESID 69 (L): CB 41.965 41.965 41.840 0.125 RESID 69 (L): H 7.721 7.721 7.602 0.119 RESID 70 (I): N 120.437 120.437 120.439 -0.002 RESID 70 (I): HA 3.298 3.298 3.659 -0.361 RESID 70 (I): C 177.336 177.336 177.767 -0.431 RESID 70 (I): CA 66.231 66.231 65.539 0.692 RESID 70 (I): CB 37.734 37.734 37.528 0.207 RESID 70 (I): H 8.458 8.458 8.261 0.197 RESID 71 (A): N 121.825 121.825 121.542 0.283 RESID 71 (A): HA 3.879 3.879 3.974 -0.095 RESID 71 (A): C 180.151 180.151 179.127 1.024 RESID 71 (A): CA 55.244 55.244 55.128 0.116 RESID 71 (A): CB 17.849 17.849 17.897 -0.048 RESID 71 (A): H 7.632 7.632 7.933 -0.301 RESID 72 (A): N 121.620 121.620 121.444 0.176 RESID 72 (A): HA 1.924 1.924 2.345 -0.421 RESID 72 (A): C 178.786 178.786 178.708 0.078 RESID 72 (A): CA 53.879 53.879 54.211 -0.332 RESID 72 (A): CB 17.248 17.248 17.890 -0.642 RESID 72 (A): H 7.266 7.266 7.501 -0.235 RESID 73 (Y): N 119.594 119.594 119.408 0.186 RESID 73 (Y): HA 4.043 4.043 4.209 -0.166 RESID 73 (Y): C 177.677 177.677 178.189 -0.512 RESID 73 (Y): CA 62.928 62.928 62.133 0.795 RESID 73 (Y): CB 38.989 38.989 38.757 0.232 RESID 73 (Y): H 8.393 8.393 7.884 0.509 RESID 74 (K): N 119.432 119.432 119.157 0.275 RESID 74 (K): HA 3.654 3.654 3.946 -0.292 RESID 74 (K): C 178.462 178.462 178.531 -0.069 RESID 74 (K): CA 60.690 60.690 60.307 0.383 RESID 74 (K): CB 32.548 32.548 32.231 0.317 RESID 74 (K): H 8.848 8.848 8.363 0.485 RESID 75 (D): N 118.658 118.658 119.536 -0.878 RESID 75 (D): HA 4.501 4.501 4.508 -0.007 RESID 75 (D): C 178.569 178.569 178.726 -0.157 RESID 75 (D): CA 57.783 57.783 57.490 0.292 RESID 75 (D): CB 42.743 42.743 40.977 1.766 RESID 75 (D): H 7.609 7.609 7.961 -0.352 RESID 76 (F): N 120.539 120.539 120.882 -0.343 RESID 76 (F): HA 3.725 3.725 4.022 -0.297 RESID 76 (F): C 178.010 178.010 177.211 0.799 RESID 76 (F): CA 61.315 61.315 61.183 0.132 RESID 76 (F): CB 38.857 38.857 38.771 0.086 RESID 76 (F): H 8.659 8.659 7.991 0.668 RESID 77 (C): N 116.419 116.419 117.185 -0.766 RESID 77 (C): HA 3.640 3.640 4.315 -0.675 RESID 77 (C): C 176.347 176.347 177.052 -0.705 RESID 77 (C): CA 62.983 62.983 62.527 0.456 RESID 77 (C): CB 27.143 27.143 28.071 -0.928 RESID 77 (C): H 8.053 8.053 7.868 0.185 RESID 78 (E): N 117.773 117.773 118.557 -0.784 RESID 78 (E): HA 3.957 3.957 4.237 -0.280 RESID 78 (E): C 177.422 177.422 177.897 -0.475 RESID 78 (E): CA 57.701 57.701 58.415 -0.714 RESID 78 (E): CB 29.750 29.750 29.323 0.427 RESID 78 (E): H 7.814 7.814 8.452 -0.638 RESID 79 (H): N 115.747 115.747 118.142 -2.395 RESID 79 (H): HA 4.590 4.590 4.394 0.196 RESID 79 (H): C 175.733 175.733 176.445 -0.712 RESID 79 (H): CA 56.459 56.459 57.692 -1.233 RESID 79 (H): CB 29.600 29.600 30.881 -1.282 RESID 79 (H): H 7.909 7.909 8.031 -0.122 RESID 80 (G): N 109.277 109.277 107.018 2.259 RESID 80 (G): C 174.300 174.300 173.943 0.357 RESID 80 (G): CA 45.909 45.909 44.733 1.176 RESID 80 (G): H 8.060 8.060 7.610 0.450 RESID 81 (T): N 113.584 113.584 114.464 -0.880 RESID 81 (T): HA 4.180 4.180 3.792 0.388 RESID 81 (T): C 174.914 174.914 176.202 -1.288 RESID 81 (T): CA 62.177 62.177 61.895 0.282 RESID 81 (T): CB 69.656 69.656 68.741 0.915 RESID 81 (T): H 7.858 7.858 7.218 0.640 RESID 82 (K): N 123.391 123.391 126.299 -2.908 RESID 82 (K): HA 4.276 4.276 3.989 0.287 RESID 82 (K): C 176.807 176.807 176.938 -0.131 RESID 82 (K): CA 56.227 56.227 58.450 -2.223 RESID 82 (K): CB 32.698 32.698 31.559 1.139 RESID 82 (K): H 8.304 8.304 8.693 -0.389 RESID 83 (S): N 116.632 116.632 114.260 2.372 RESID 83 (S): HA 4.269 4.269 4.242 0.027 RESID 83 (S): C 175.136 175.136 174.732 0.404 RESID 83 (S): CA 58.670 58.670 60.258 -1.588 RESID 83 (S): CB 63.774 63.774 63.889 -0.115 RESID 83 (S): H 8.253 8.253 7.732 0.521 RESID 84 (G): N 110.588 110.588 107.062 3.526 RESID 84 (G): C 174.163 174.163 173.890 0.273 RESID 84 (G): CA 45.363 45.363 45.193 0.170 RESID 84 (G): H 8.305 8.305 7.467 0.838 RESID 85 (L): N 120.752 120.752 120.637 0.115 RESID 85 (L): HA 4.208 4.208 4.282 -0.074 RESID 85 (L): C 177.217 177.217 175.174 2.043 RESID 85 (L): CA 55.190 55.190 53.830 1.360 RESID 85 (L): CB 42.306 42.306 40.043 2.263 RESID 85 (L): H 7.957 7.957 7.751 0.206 RESID 86 (N): N 118.981 118.981 121.038 -2.057 RESID 86 (N): HA 4.563 4.563 5.064 -0.501 RESID 86 (N): C 174.982 174.982 174.271 0.711 RESID 86 (N): CA 53.333 53.333 51.956 1.377 RESID 86 (N): CB 38.594 38.594 37.974 0.620 RESID 86 (N): H 8.388 8.388 7.805 0.583 RESID 87 (Q): N 120.769 120.769 120.519 0.250 RESID 87 (Q): HA 4.249 4.249 4.658 -0.409 RESID 87 (Q): C 175.323 175.323 174.356 0.967 RESID 87 (Q): CA 55.626 55.626 54.957 0.669 RESID 87 (Q): CB 29.695 29.695 32.009 -2.314 RESID 87 (Q): H 8.248 8.248 7.464 0.784 N HA C CA CB H RESID 3 (D): 1.920 -0.425 -0.524 0.130 -0.784 0.378 RESID 4 (S): -1.128 0.070 -0.374 -2.071 0.649 -0.424 RESID 5 (D): 2.718 0.075 -0.956 -1.681 0.645 -0.358 RESID 6 (K): 1.869 -0.090 0.153 -1.008 0.657 0.420 RESID 7 (E): 2.713 -0.272 -1.059 -0.831 -1.377 0.505 RESID 8 (K): 3.008 -0.094 -0.803 -0.655 0.028 0.130 RESID 9 (E): 0.440 -0.093 -0.545 0.125 0.234 0.431 RESID 10 (N): 2.318 -0.219 0.011 0.661 1.992 -0.328 RESID 11 (G): 2.338 ----- 0.110 0.459 ----- -0.449 RESID 12 (K): 0.454 -0.309 -1.073 0.693 0.313 0.368 RESID 13 (M): -1.912 0.138 -0.302 -0.298 1.225 -0.383 RESID 14 (G): -0.052 ----- 0.246 0.314 ----- -0.923 RESID 15 (C): -0.553 -0.134 -1.041 0.958 -0.174 -0.419 RESID 16 (W): -8.983 -0.228 2.124 1.416 -0.563 -1.115 RESID 17 (S): 6.588 -0.073 -1.277 -0.238 -0.444 0.788 RESID 18 (I): -0.900 -0.098 -0.557 1.268 0.425 -0.112 RESID 19 (E): -0.400 -0.097 0.181 -0.088 -0.721 0.058 RESID 20 (H): 2.270 -0.249 0.018 0.857 2.151 0.049 RESID 21 (V): -0.607 -0.132 ----- -0.261 -0.237 -0.301 RESID 22 (E): -0.781 -0.237 0.034 0.810 0.706 0.590 RESID 23 (Q): -2.243 -0.381 -0.209 0.238 -0.006 -0.298 RESID 24 (Y): -4.184 0.016 1.289 0.534 1.123 0.179 RESID 25 (L): 3.555 0.430 0.510 0.805 -1.044 1.089 RESID 26 (G): 0.310 ----- -0.274 0.044 ----- 0.516 RESID 27 (T): -2.085 0.022 2.038 0.846 1.702 0.079 RESID 28 (D): 1.171 -0.337 -0.529 0.353 -0.526 0.131 RESID 29 (E): -2.886 -0.297 -0.220 -0.764 -0.422 -0.153 RESID 30 (L): -2.262 -0.578 ----- 1.589 -1.607 -0.778 RESID 31 (P): ----- -0.515 -0.311 0.172 -0.571 ----- RESID 32 (K): -0.106 -0.115 0.041 0.173 0.861 0.397 RESID 33 (N): -3.121 -0.117 0.095 -0.657 0.211 0.458 RESID 34 (D): -0.407 -0.189 0.205 0.394 -1.244 -0.302 RESID 35 (L): 0.025 -0.048 -0.439 -0.499 0.660 -0.625 RESID 36 (I): -0.022 -0.355 -0.977 0.907 0.671 -0.179 RESID 37 (T): -1.624 -0.243 -0.961 -0.287 0.105 0.015 RESID 38 (Y): -2.616 -0.236 1.201 0.544 0.339 -0.544 RESID 39 (L): 0.822 -0.285 -0.771 -0.202 -0.281 -0.114 RESID 40 (Q): -0.254 -0.170 0.822 1.274 -0.424 0.640 RESID 41 (K): -3.266 -0.062 -0.167 -1.163 0.444 0.064 RESID 42 (N): -2.297 0.058 -2.009 0.016 1.969 -0.715 RESID 43 (A): -0.780 0.112 -0.432 -0.309 1.881 0.587 RESID 44 (D): -3.306 0.024 -1.707 -1.706 0.013 -0.248 RESID 45 (A): -2.678 -0.113 0.949 0.679 -0.118 -0.193 RESID 46 (A): -1.082 -0.255 0.901 0.585 -0.272 -0.017 RESID 47 (F): 3.536 -0.040 0.307 0.168 -0.637 0.116 RESID 48 (L): -0.179 -0.234 0.042 0.695 0.289 0.544 RESID 49 (R): -0.171 -0.083 1.915 0.250 -0.202 0.229 RESID 50 (H): 2.548 -0.283 0.524 1.162 -0.039 0.523 RESID 51 (W): -2.153 -0.768 -1.935 0.119 -0.582 -0.099 RESID 52 (K): 0.762 0.022 -0.078 -0.254 -1.384 -0.500 RESID 53 (L): 0.995 0.116 -1.199 -2.224 1.437 0.381 RESID 54 (T): -5.214 0.009 -1.688 -2.377 0.636 -0.463 RESID 55 (G): 0.185 ----- -0.489 -0.444 ----- 0.768 RESID 56 (T): -5.127 -0.104 ----- -0.666 0.405 0.054 RESID 57 (N): ----- -0.355 ----- 0.400 -0.303 ----- RESID 58 (K): -2.667 -0.345 -0.173 0.506 0.179 0.658 RESID 59 (S): -0.669 -0.186 -0.300 -0.433 -0.081 -0.002 RESID 60 (I): 0.865 -0.020 0.305 -0.688 0.495 0.237 RESID 61 (R): -1.950 -0.350 -0.285 0.540 0.250 -0.171 RESID 62 (K): -3.612 -0.027 -0.398 -1.441 0.432 -0.474 RESID 63 (N): 1.148 -0.070 -0.807 -0.217 0.517 -0.114 RESID 64 (R): -1.145 0.272 -0.055 -0.399 2.003 -0.034 RESID 65 (N): -2.327 0.174 ----- -2.720 -0.222 -0.187 RESID 66 (C): ----- -0.203 -0.690 2.531 -0.971 ----- RESID 67 (S): -1.082 ----- 0.855 ----- -0.338 -0.091 RESID 68 (Q): 1.417 -0.106 0.619 0.020 -0.232 0.756 RESID 69 (L): 0.178 -0.162 -0.747 -0.036 0.125 0.119 RESID 70 (I): -0.002 -0.361 -0.431 0.692 0.207 0.197 RESID 71 (A): 0.283 -0.095 1.024 0.116 -0.048 -0.301 RESID 72 (A): 0.176 -0.421 0.078 -0.332 -0.642 -0.235 RESID 73 (Y): 0.186 -0.166 -0.512 0.795 0.232 0.509 RESID 74 (K): 0.275 -0.292 -0.069 0.383 0.317 0.485 RESID 75 (D): -0.878 -0.007 -0.157 0.292 1.766 -0.352 RESID 76 (F): -0.343 -0.297 0.799 0.132 0.086 0.668 RESID 77 (C): -0.766 -0.675 -0.705 0.456 -0.928 0.185 RESID 78 (E): -0.784 -0.280 -0.475 -0.714 0.427 -0.638 RESID 79 (H): -2.395 0.196 -0.712 -1.233 -1.282 -0.122 RESID 80 (G): 2.259 ----- 0.357 1.176 ----- 0.450 RESID 81 (T): -0.880 0.388 -1.288 0.282 0.915 0.640 RESID 82 (K): -2.908 0.287 -0.131 -2.223 1.139 -0.389 RESID 83 (S): 2.372 0.027 0.404 -1.588 -0.115 0.521 RESID 84 (G): 3.526 ----- 0.273 0.170 ----- 0.838 RESID 85 (L): 0.115 -0.074 2.043 1.360 2.263 0.206 RESID 86 (N): -2.057 -0.501 0.711 1.377 0.620 0.583 RESID 87 (Q): 0.250 -0.409 0.967 0.669 -2.314 0.784 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 83 Average Difference: 0.443 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 91 Average Difference: 0.105 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 81 Average Difference: 0.092 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 85 Average Difference: -0.008 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 80 Average Difference: -0.160 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 83 Average Difference: -0.063 +/- 0.457 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 123.635 -1.521 RESID 2 (K): HA 4.229 4.229 4.577 -0.348 RESID 2 (K): C 176.466 176.466 175.867 0.599 RESID 2 (K): CA 56.363 56.363 55.906 0.457 RESID 2 (K): CB 33.080 33.080 32.336 0.744 RESID 2 (K): H 8.503 8.503 8.552 -0.049 RESID 3 (D): N 121.910 121.910 123.061 -1.151 RESID 3 (D): HA 4.447 4.447 4.407 0.040 RESID 3 (D): C 176.534 176.534 177.549 -1.015 RESID 3 (D): CA 54.971 54.971 56.944 -1.973 RESID 3 (D): CB 40.832 40.832 40.846 -0.014 RESID 3 (D): H 8.282 8.282 8.695 -0.413 RESID 4 (S): N 115.202 115.202 113.222 1.980 RESID 4 (S): HA 4.271 4.271 4.476 -0.205 RESID 4 (S): C 174.641 174.641 175.697 -1.056 RESID 4 (S): CA 58.820 58.820 59.580 -0.760 RESID 4 (S): CB 63.542 63.542 62.992 0.550 RESID 4 (S): H 8.122 8.122 8.390 -0.268 RESID 5 (D): N 122.233 122.233 121.323 0.910 RESID 5 (D): HA 4.488 4.488 4.510 -0.022 RESID 5 (D): C 176.466 176.466 177.445 -0.979 RESID 5 (D): CA 54.862 54.862 57.260 -2.398 RESID 5 (D): CB 40.777 40.777 40.823 -0.046 RESID 5 (D): H 8.214 8.214 7.624 0.590 RESID 6 (K): N 120.565 120.565 117.250 3.315 RESID 6 (K): HA 4.147 4.147 4.146 0.001 RESID 6 (K): C 176.867 176.867 178.075 -1.208 RESID 6 (K): CA 56.538 56.538 57.751 -1.213 RESID 6 (K): CB 33.002 33.002 31.942 1.060 RESID 6 (K): H 7.948 7.948 7.628 0.320 RESID 7 (E): N 121.169 121.169 118.290 2.879 RESID 7 (E): HA 4.119 4.119 4.425 -0.306 RESID 7 (E): C 176.415 176.415 176.915 -0.500 RESID 7 (E): CA 56.647 56.647 57.347 -0.700 RESID 7 (E): CB 29.992 29.992 30.967 -0.975 RESID 7 (E): H 8.221 8.221 7.781 0.440 RESID 8 (K): N 121.501 121.501 122.665 -1.164 RESID 8 (K): HA 4.186 4.186 4.333 -0.147 RESID 8 (K): C 176.560 176.560 175.258 1.302 RESID 8 (K): CA 56.238 56.238 55.138 1.100 RESID 8 (K): CB 33.082 33.082 32.198 0.884 RESID 8 (K): H 8.075 8.075 7.943 0.132 RESID 9 (E): N 121.688 121.688 126.135 -4.447 RESID 9 (E): HA 4.146 4.146 4.162 -0.016 RESID 9 (E): C 175.306 175.306 176.231 -0.925 RESID 9 (E): CA 56.554 56.554 56.755 -0.201 RESID 9 (E): CB 30.623 30.623 30.407 0.216 RESID 9 (E): H 8.283 8.283 7.801 0.482 RESID 10 (N): N 124.685 124.685 125.262 -0.577 RESID 10 (N): HA 4.337 4.337 4.746 -0.409 RESID 10 (N): C 176.279 176.279 175.834 0.445 RESID 10 (N): CA 54.753 54.753 53.591 1.162 RESID 10 (N): CB 40.723 40.723 39.123 1.600 RESID 10 (N): H 7.949 7.949 8.602 -0.653 RESID 11 (G): N 114.180 114.180 111.026 3.154 RESID 11 (G): C 174.419 174.419 174.863 -0.444 RESID 11 (G): CA 45.527 45.527 44.972 0.555 RESID 11 (G): H 8.212 8.212 8.467 -0.255 RESID 12 (K): N 120.650 120.650 122.360 -1.710 RESID 12 (K): HA 4.186 4.186 4.330 -0.144 RESID 12 (K): C 176.406 176.406 176.726 -0.320 RESID 12 (K): CA 56.265 56.265 55.813 0.452 RESID 12 (K): CB 33.002 33.002 30.544 2.458 RESID 12 (K): H 8.191 8.191 8.279 -0.088 RESID 13 (M): N 120.939 120.939 122.627 -1.688 RESID 13 (M): HA 4.296 4.296 4.610 -0.314 RESID 13 (M): C 176.355 176.355 176.764 -0.409 RESID 13 (M): CA 55.176 55.176 55.072 0.103 RESID 13 (M): CB 32.875 32.875 33.484 -0.609 RESID 13 (M): H 8.201 8.201 7.848 0.353 RESID 14 (G): N 109.158 109.158 108.574 0.584 RESID 14 (G): C 173.088 173.088 173.693 -0.605 RESID 14 (G): CA 44.885 44.885 44.715 0.170 RESID 14 (G): H 7.737 7.737 8.646 -0.909 RESID 15 (C): N 116.564 116.564 117.216 -0.652 RESID 15 (C): HA 3.886 3.886 4.505 -0.619 RESID 15 (C): C 173.720 173.720 175.085 -1.365 RESID 15 (C): CA 57.742 57.742 56.078 1.664 RESID 15 (C): CB 27.361 27.361 25.530 1.831 RESID 15 (C): H 6.996 6.996 7.580 -0.584 RESID 16 (W): N 118.113 118.113 124.546 -6.433 RESID 16 (W): HA 4.539 4.539 4.684 -0.145 RESID 16 (W): C 177.733 177.733 176.074 1.659 RESID 16 (W): CA 57.032 57.032 55.985 1.047 RESID 16 (W): CB 30.282 30.282 30.560 -0.278 RESID 16 (W): H 6.691 6.691 7.457 -0.766 RESID 17 (S): N 121.782 121.782 113.647 8.135 RESID 17 (S): HA 4.590 4.590 4.974 -0.384 RESID 17 (S): C 175.037 175.037 176.488 -1.451 RESID 17 (S): CA 57.892 57.892 57.925 -0.033 RESID 17 (S): CB 64.225 64.225 64.642 -0.417 RESID 17 (S): H 9.164 9.164 8.550 0.614 RESID 18 (I): N 122.378 122.378 123.613 -1.235 RESID 18 (I): HA 3.770 3.770 3.900 -0.130 RESID 18 (I): C 177.541 177.541 178.026 -0.485 RESID 18 (I): CA 65.208 65.208 63.336 1.872 RESID 18 (I): CB 37.488 37.488 37.004 0.484 RESID 18 (I): H 9.017 9.017 8.792 0.225 RESID 19 (E): N 118.734 118.734 119.046 -0.312 RESID 19 (E): HA 4.051 4.051 3.982 0.069 RESID 19 (E): C 178.923 178.923 178.856 0.067 RESID 19 (E): CA 60.065 60.065 59.858 0.207 RESID 19 (E): CB 28.540 28.540 28.990 -0.450 RESID 19 (E): H 8.838 8.838 8.782 0.056 RESID 20 (H): N 121.433 121.433 119.135 2.298 RESID 20 (H): HA 4.091 4.091 4.411 -0.320 RESID 20 (H): C 177.234 177.234 177.188 0.046 RESID 20 (H): CA 60.471 60.471 59.338 1.133 RESID 20 (H): CB 31.538 31.538 29.531 2.007 RESID 20 (H): H 8.073 8.073 8.056 0.017 RESID 21 (V): N 118.624 118.624 119.097 -0.473 RESID 21 (V): HA 3.004 3.004 3.167 -0.163 RESID 21 (V): CA 66.640 66.640 66.585 0.055 RESID 21 (V): CB 31.183 31.183 31.661 -0.478 RESID 21 (V): H 7.716 7.716 7.833 -0.117 RESID 22 (E): N 116.998 116.998 117.465 -0.467 RESID 22 (E): HA 3.626 3.626 3.894 -0.268 RESID 22 (E): C 178.718 178.718 178.860 -0.142 RESID 22 (E): CA 59.884 59.884 59.026 0.858 RESID 22 (E): CB 29.859 29.859 29.089 0.770 RESID 22 (E): H 8.585 8.585 7.922 0.663 RESID 23 (Q): N 115.542 115.542 117.463 -1.921 RESID 23 (Q): HA 3.722 3.722 4.138 -0.416 RESID 23 (Q): C 177.763 177.763 177.516 0.247 RESID 23 (Q): CA 57.878 57.878 57.288 0.590 RESID 23 (Q): CB 29.012 29.012 29.175 -0.163 RESID 23 (Q): H 7.515 7.515 7.815 -0.300 RESID 24 (Y): N 112.086 112.086 116.484 -4.398 RESID 24 (Y): HA 4.406 4.406 4.427 -0.021 RESID 24 (Y): C 176.897 176.897 175.297 1.600 RESID 24 (Y): CA 58.520 58.520 57.599 0.921 RESID 24 (Y): CB 39.767 39.767 38.902 0.865 RESID 24 (Y): H 7.797 7.797 7.678 0.119 RESID 25 (L): N 124.285 124.285 121.114 3.171 RESID 25 (L): HA 4.426 4.426 3.916 0.510 RESID 25 (L): C 178.206 178.206 177.548 0.658 RESID 25 (L): CA 57.223 57.223 56.400 0.823 RESID 25 (L): CB 40.655 40.655 41.624 -0.969 RESID 25 (L): H 8.611 8.611 7.569 1.042 RESID 26 (G): N 112.197 112.197 112.498 -0.301 RESID 26 (G): C 174.078 174.078 174.437 -0.359 RESID 26 (G): CA 44.967 44.967 45.013 -0.046 RESID 26 (G): H 8.927 8.927 8.497 0.430 RESID 27 (T): N 111.235 111.235 112.528 -1.293 RESID 27 (T): HA 4.679 4.679 4.666 0.013 RESID 27 (T): C 176.040 176.040 174.197 1.843 RESID 27 (T): CA 60.635 60.635 59.559 1.076 RESID 27 (T): CB 72.509 72.509 70.856 1.653 RESID 27 (T): H 7.642 7.642 7.621 0.021 RESID 28 (D): N 119.211 119.211 117.858 1.353 RESID 28 (D): HA 4.180 4.180 4.526 -0.346 RESID 28 (D): C 177.080 177.080 177.583 -0.503 RESID 28 (D): CA 56.882 56.882 56.701 0.181 RESID 28 (D): CB 40.286 40.286 40.761 -0.475 RESID 28 (D): H 8.746 8.746 8.629 0.117 RESID 29 (E): N 116.206 116.206 118.844 -2.638 RESID 29 (E): HA 3.907 3.907 4.248 -0.341 RESID 29 (E): C 176.859 176.859 177.033 -0.174 RESID 29 (E): CA 57.059 57.059 57.574 -0.515 RESID 29 (E): CB 30.048 30.048 30.591 -0.543 RESID 29 (E): H 7.549 7.549 7.912 -0.363 RESID 30 (L): N 117.943 117.943 119.789 -1.846 RESID 30 (L): HA 4.204 4.204 4.724 -0.520 RESID 30 (L): CA 53.214 53.214 52.122 1.092 RESID 30 (L): CB 41.569 41.569 43.752 -2.183 RESID 30 (L): H 6.896 6.896 7.698 -0.802 RESID 31 (P): HA 4.235 4.235 4.707 -0.472 RESID 31 (P): C 177.690 177.690 177.788 -0.098 RESID 31 (P): CA 62.587 62.587 62.655 -0.068 RESID 31 (P): CB 32.234 32.234 32.510 -0.276 RESID 32 (K): N 122.003 122.003 122.501 -0.498 RESID 32 (K): HA 3.661 3.661 3.776 -0.115 RESID 32 (K): C 178.650 178.650 178.441 0.209 RESID 32 (K): CA 60.799 60.799 60.576 0.223 RESID 32 (K): CB 32.930 32.930 32.130 0.799 RESID 32 (K): H 9.005 9.005 8.695 0.310 RESID 33 (N): N 112.554 112.554 116.682 -4.128 RESID 33 (N): HA 4.296 4.296 4.645 -0.349 RESID 33 (N): C 177.166 177.166 177.266 -0.100 RESID 33 (N): CA 56.227 56.227 56.873 -0.646 RESID 33 (N): CB 38.375 38.375 38.234 0.141 RESID 33 (N): H 9.009 9.009 8.408 0.601 RESID 34 (D): N 119.628 119.628 119.415 0.213 RESID 34 (D): HA 4.337 4.337 4.500 -0.163 RESID 34 (D): C 178.735 178.735 178.462 0.273 RESID 34 (D): CA 57.332 57.332 57.055 0.277 RESID 34 (D): CB 39.645 39.645 40.890 -1.245 RESID 34 (D): H 7.336 7.336 7.550 -0.214 RESID 35 (L): N 121.739 121.739 121.640 0.099 RESID 35 (L): HA 4.160 4.160 4.212 -0.052 RESID 35 (L): C 177.967 177.967 178.290 -0.323 RESID 35 (L): CA 57.701 57.701 58.447 -0.746 RESID 35 (L): CB 42.251 42.251 41.652 0.599 RESID 35 (L): H 6.746 6.746 7.468 -0.722 RESID 36 (I): N 118.743 118.743 117.994 0.749 RESID 36 (I): HA 3.278 3.278 3.621 -0.343 RESID 36 (I): C 177.319 177.319 178.083 -0.764 RESID 36 (I): CA 66.640 66.640 65.554 1.086 RESID 36 (I): CB 38.389 38.389 37.658 0.731 RESID 36 (I): H 8.091 8.091 7.842 0.249 RESID 37 (T): N 114.997 114.997 117.325 -2.328 RESID 37 (T): HA 3.996 3.996 3.920 0.076 RESID 37 (T): C 175.733 175.733 176.439 -0.706 RESID 37 (T): CA 66.558 66.558 67.437 -0.879 RESID 37 (T): CB 68.769 68.769 68.749 0.020 RESID 37 (T): H 8.255 8.255 8.328 -0.073 RESID 38 (Y): N 120.803 120.803 123.035 -2.232 RESID 38 (Y): HA 3.948 3.948 4.156 -0.208 RESID 38 (Y): C 178.752 178.752 177.398 1.354 RESID 38 (Y): CA 62.614 62.614 62.105 0.509 RESID 38 (Y): CB 38.703 38.703 38.501 0.202 RESID 38 (Y): H 7.643 7.643 8.093 -0.450 RESID 39 (L): N 119.424 119.424 118.525 0.899 RESID 39 (L): HA 3.449 3.449 3.600 -0.151 RESID 39 (L): C 178.172 178.172 179.055 -0.883 RESID 39 (L): CA 58.015 58.015 58.471 -0.457 RESID 39 (L): CB 41.351 41.351 41.608 -0.257 RESID 39 (L): H 8.163 8.163 8.262 -0.099 RESID 40 (Q): N 116.368 116.368 116.151 0.217 RESID 40 (Q): HA 3.955 3.955 4.166 -0.211 RESID 40 (Q): C 178.087 178.087 177.541 0.546 RESID 40 (Q): CA 59.284 59.284 57.964 1.320 RESID 40 (Q): CB 28.167 28.167 28.641 -0.474 RESID 40 (Q): H 8.608 8.608 8.090 0.518 RESID 41 (K): N 115.406 115.406 119.298 -3.892 RESID 41 (K): HA 4.091 4.091 4.203 -0.112 RESID 41 (K): C 177.524 177.524 177.802 -0.278 RESID 41 (K): CA 57.551 57.551 58.297 -0.746 RESID 41 (K): CB 33.230 33.230 32.543 0.687 RESID 41 (K): H 7.745 7.745 7.885 -0.140 RESID 42 (N): N 113.618 113.618 115.827 -2.209 RESID 42 (N): HA 4.638 4.638 4.584 0.054 RESID 42 (N): C 173.805 173.805 175.219 -1.414 RESID 42 (N): CA 54.753 54.753 54.650 0.103 RESID 42 (N): CB 41.542 41.542 40.435 1.107 RESID 42 (N): H 7.093 7.093 7.973 -0.880 RESID 43 (A): N 123.067 123.067 123.351 -0.284 RESID 43 (A): HA 4.584 4.584 4.445 0.139 RESID 43 (A): C 175.698 175.698 176.688 -0.990 RESID 43 (A): CA 51.095 51.095 51.999 -0.904 RESID 43 (A): CB 21.834 21.834 20.036 1.798 RESID 43 (A): H 8.173 8.173 7.732 0.441 RESID 44 (D): N 117.619 117.619 120.297 -2.678 RESID 44 (D): HA 4.570 4.570 4.594 -0.024 RESID 44 (D): C 175.954 175.954 177.528 -1.574 RESID 44 (D): CA 52.788 52.788 54.381 -1.593 RESID 44 (D): CB 42.415 42.415 42.139 0.276 RESID 44 (D): H 8.144 8.144 8.398 -0.254 RESID 45 (A): N 121.671 121.671 124.501 -2.830 RESID 45 (A): HA 3.968 3.968 4.110 -0.142 RESID 45 (A): C 180.168 180.168 179.241 0.927 RESID 45 (A): CA 55.799 55.799 55.047 0.752 RESID 45 (A): CB 18.504 18.504 18.584 -0.080 RESID 45 (A): H 8.438 8.438 8.657 -0.219 RESID 46 (A): N 120.241 120.241 121.613 -1.372 RESID 46 (A): HA 3.961 3.961 4.179 -0.218 RESID 46 (A): C 180.526 180.526 179.619 0.907 RESID 46 (A): CA 55.299 55.299 54.763 0.536 RESID 46 (A): CB 17.903 17.903 18.150 -0.247 RESID 46 (A): H 8.331 8.331 8.328 0.003 RESID 47 (F): N 122.948 122.948 119.171 3.777 RESID 47 (F): HA 4.290 4.290 4.335 -0.045 RESID 47 (F): C 177.558 177.558 177.427 0.131 RESID 47 (F): CA 61.741 61.741 61.828 -0.087 RESID 47 (F): CB 39.194 39.194 39.798 -0.604 RESID 47 (F): H 8.123 8.123 7.999 0.124 RESID 48 (L): N 118.692 118.692 118.417 0.275 RESID 48 (L): HA 3.914 3.914 4.200 -0.286 RESID 48 (L): C 179.435 179.435 179.415 0.020 RESID 48 (L): CA 57.974 57.974 57.062 0.912 RESID 48 (L): CB 40.840 40.840 40.564 0.276 RESID 48 (L): H 8.280 8.280 7.827 0.453 RESID 49 (R): N 117.807 117.807 118.272 -0.465 RESID 49 (R): HA 3.934 3.934 4.076 -0.142 RESID 49 (R): C 180.015 180.015 178.394 1.621 RESID 49 (R): CA 59.502 59.502 59.283 0.218 RESID 49 (R): CB 29.798 29.798 29.952 -0.154 RESID 49 (R): H 8.229 8.229 8.190 0.039 RESID 50 (H): N 121.126 121.126 119.531 1.595 RESID 50 (H): HA 3.886 3.886 4.175 -0.289 RESID 50 (H): C 176.944 176.944 176.034 0.910 RESID 50 (H): CA 59.666 59.666 58.392 1.274 RESID 50 (H): CB 29.968 29.968 30.280 -0.312 RESID 50 (H): H 8.101 8.101 7.579 0.522 RESID 51 (W): N 114.844 114.844 117.161 -2.317 RESID 51 (W): HA 4.105 4.105 4.374 -0.269 RESID 51 (W): C 173.481 173.481 175.083 -1.602 RESID 51 (W): CA 57.046 57.046 56.785 0.261 RESID 51 (W): CB 29.095 29.095 29.965 -0.870 RESID 51 (W): H 7.653 7.653 7.716 -0.063 RESID 52 (K): N 115.576 115.576 114.174 1.402 RESID 52 (K): HA 3.952 3.952 3.897 0.055 RESID 52 (K): C 176.108 176.108 176.774 -0.666 RESID 52 (K): CA 57.223 57.223 57.297 -0.074 RESID 52 (K): CB 28.071 28.071 29.374 -1.303 RESID 52 (K): H 7.511 7.511 7.856 -0.345 RESID 53 (L): N 118.190 118.190 116.632 1.558 RESID 53 (L): HA 4.542 4.542 4.404 0.138 RESID 53 (L): C 175.801 175.801 177.147 -1.346 RESID 53 (L): CA 52.774 52.774 55.078 -2.304 RESID 53 (L): CB 42.784 42.784 41.298 1.486 RESID 53 (L): H 8.737 8.737 8.239 0.498 RESID 54 (T): N 108.341 108.341 113.639 -5.298 RESID 54 (T): HA 4.372 4.372 4.323 0.049 RESID 54 (T): C 174.146 174.146 175.856 -1.710 RESID 54 (T): CA 60.772 60.772 63.504 -2.732 RESID 54 (T): CB 69.970 69.970 69.218 0.752 RESID 54 (T): H 7.110 7.110 7.584 -0.474 RESID 55 (G): N 109.311 109.311 109.108 0.203 RESID 55 (G): C 173.583 173.583 173.780 -0.197 RESID 55 (G): CA 43.985 43.985 44.415 -0.430 RESID 55 (G): H 8.299 8.299 7.458 0.841 RESID 56 (T): N 109.652 109.652 114.297 -4.645 RESID 56 (T): HA 4.222 4.222 4.262 -0.040 RESID 56 (T): CA 61.195 61.195 61.556 -0.361 RESID 56 (T): CB 70.257 70.257 70.221 0.036 RESID 56 (T): H 8.153 8.153 8.003 0.150 RESID 57 (N): HA 4.064 4.064 4.388 -0.324 RESID 57 (N): CA 56.882 56.882 56.251 0.631 RESID 57 (N): CB 37.993 37.993 38.572 -0.579 RESID 58 (K): N 118.130 118.130 119.765 -1.635 RESID 58 (K): HA 3.777 3.777 3.954 -0.177 RESID 58 (K): C 178.377 178.377 178.844 -0.467 RESID 58 (K): CA 59.502 59.502 60.014 -0.512 RESID 58 (K): CB 32.425 32.425 32.184 0.241 RESID 58 (K): H 8.315 8.315 7.765 0.550 RESID 59 (S): N 115.440 115.440 114.805 0.635 RESID 59 (S): HA 4.071 4.071 4.247 -0.176 RESID 59 (S): C 176.586 176.586 176.772 -0.186 RESID 59 (S): CA 60.922 60.922 60.949 -0.027 RESID 59 (S): CB 62.942 62.942 62.480 0.462 RESID 59 (S): H 7.742 7.742 7.711 0.031 RESID 60 (I): N 123.459 123.459 122.492 0.967 RESID 60 (I): HA 3.772 3.772 3.604 0.168 RESID 60 (I): C 177.567 177.567 177.743 -0.176 RESID 60 (I): CA 64.751 64.751 65.572 -0.821 RESID 60 (I): CB 38.355 38.355 37.793 0.562 RESID 60 (I): H 8.052 8.052 7.883 0.169 RESID 61 (R): N 116.845 116.845 117.838 -0.993 RESID 61 (R): HA 3.751 3.751 3.942 -0.191 RESID 61 (R): C 177.336 177.336 178.293 -0.957 RESID 61 (R): CA 59.489 59.489 59.270 0.219 RESID 61 (R): CB 30.002 30.002 29.637 0.366 RESID 61 (R): H 8.151 8.151 8.044 0.107 RESID 62 (K): N 116.070 116.070 118.510 -2.440 RESID 62 (K): HA 4.098 4.098 4.081 0.017 RESID 62 (K): C 177.592 177.592 177.853 -0.261 RESID 62 (K): CA 57.537 57.537 59.145 -1.608 RESID 62 (K): CB 32.862 32.862 32.204 0.658 RESID 62 (K): H 7.322 7.322 7.698 -0.376 RESID 63 (N): N 115.627 115.627 114.630 0.997 RESID 63 (N): HA 4.686 4.686 4.742 -0.056 RESID 63 (N): C 175.101 175.101 175.725 -0.624 RESID 63 (N): CA 53.989 53.989 54.143 -0.154 RESID 63 (N): CB 40.231 40.231 39.573 0.658 RESID 63 (N): H 7.837 7.837 8.004 -0.167 RESID 64 (R): N 119.833 119.833 120.016 -0.183 RESID 64 (R): HA 4.871 4.871 4.619 0.252 RESID 64 (R): C 175.046 175.046 174.942 0.104 RESID 64 (R): CA 53.637 53.637 54.037 -0.400 RESID 64 (R): CB 31.749 31.749 31.608 0.141 RESID 64 (R): H 8.001 8.001 7.988 0.013 RESID 65 (N): N 120.471 120.471 119.919 0.552 RESID 65 (N): HA 4.697 4.697 4.720 -0.023 RESID 65 (N): CA 51.310 51.310 53.459 -2.149 RESID 65 (N): CB 39.117 39.117 39.318 -0.201 RESID 65 (N): H 8.537 8.537 8.639 -0.102 RESID 66 (C): HA 3.852 3.852 4.075 -0.223 RESID 66 (C): C 176.023 176.023 176.546 -0.523 RESID 66 (C): CA 64.784 64.784 61.777 3.007 RESID 66 (C): CB 26.788 26.788 27.535 -0.747 RESID 67 (S): N 115.287 115.287 116.376 -1.089 RESID 67 (S): C 177.532 177.532 176.913 0.619 RESID 67 (S): CB 62.148 62.148 62.340 -0.192 RESID 67 (S): H 8.319 8.319 8.515 -0.196 RESID 68 (Q): N 123.110 123.110 121.081 2.029 RESID 68 (Q): HA 4.153 4.153 4.229 -0.076 RESID 68 (Q): C 178.701 178.701 178.246 0.455 RESID 68 (Q): CA 58.615 58.615 58.672 -0.057 RESID 68 (Q): CB 28.262 28.262 28.404 -0.142 RESID 68 (Q): H 8.233 8.233 7.700 0.533 RESID 69 (L): N 119.645 119.645 119.130 0.515 RESID 69 (L): HA 3.900 3.900 4.003 -0.103 RESID 69 (L): C 178.535 178.535 179.486 -0.951 RESID 69 (L): CA 57.332 57.332 57.359 -0.027 RESID 69 (L): CB 41.965 41.965 41.629 0.336 RESID 69 (L): H 7.721 7.721 7.549 0.172 RESID 70 (I): N 120.437 120.437 119.955 0.482 RESID 70 (I): HA 3.298 3.298 3.601 -0.303 RESID 70 (I): C 177.336 177.336 177.896 -0.560 RESID 70 (I): CA 66.231 66.231 65.579 0.652 RESID 70 (I): CB 37.734 37.734 37.420 0.314 RESID 70 (I): H 8.458 8.458 8.331 0.127 RESID 71 (A): N 121.825 121.825 122.052 -0.227 RESID 71 (A): HA 3.879 3.879 3.913 -0.034 RESID 71 (A): C 180.151 180.151 178.979 1.172 RESID 71 (A): CA 55.244 55.244 55.202 0.042 RESID 71 (A): CB 17.849 17.849 18.059 -0.210 RESID 71 (A): H 7.632 7.632 7.869 -0.237 RESID 72 (A): N 121.620 121.620 120.811 0.809 RESID 72 (A): HA 1.924 1.924 2.464 -0.540 RESID 72 (A): C 178.786 178.786 179.062 -0.276 RESID 72 (A): CA 53.879 53.879 54.045 -0.166 RESID 72 (A): CB 17.248 17.248 17.742 -0.494 RESID 72 (A): H 7.266 7.266 7.681 -0.415 RESID 73 (Y): N 119.594 119.594 119.301 0.293 RESID 73 (Y): HA 4.043 4.043 4.265 -0.222 RESID 73 (Y): C 177.677 177.677 177.782 -0.105 RESID 73 (Y): CA 62.928 62.928 62.075 0.853 RESID 73 (Y): CB 38.989 38.989 38.640 0.349 RESID 73 (Y): H 8.393 8.393 7.873 0.520 RESID 74 (K): N 119.432 119.432 119.635 -0.203 RESID 74 (K): HA 3.654 3.654 3.989 -0.335 RESID 74 (K): C 178.462 178.462 178.798 -0.336 RESID 74 (K): CA 60.690 60.690 60.379 0.311 RESID 74 (K): CB 32.548 32.548 32.323 0.225 RESID 74 (K): H 8.848 8.848 8.181 0.667 RESID 75 (D): N 118.658 118.658 119.738 -1.080 RESID 75 (D): HA 4.501 4.501 4.712 -0.211 RESID 75 (D): C 178.569 178.569 179.188 -0.619 RESID 75 (D): CA 57.783 57.783 58.021 -0.238 RESID 75 (D): CB 42.743 42.743 40.874 1.869 RESID 75 (D): H 7.609 7.609 8.058 -0.449 RESID 76 (F): N 120.539 120.539 122.150 -1.611 RESID 76 (F): HA 3.725 3.725 4.072 -0.347 RESID 76 (F): C 178.010 178.010 176.997 1.013 RESID 76 (F): CA 61.315 61.315 60.939 0.376 RESID 76 (F): CB 38.857 38.857 38.828 0.029 RESID 76 (F): H 8.659 8.659 8.029 0.630 RESID 77 (C): N 116.419 116.419 117.568 -1.149 RESID 77 (C): HA 3.640 3.640 3.990 -0.350 RESID 77 (C): C 176.347 176.347 176.891 -0.544 RESID 77 (C): CA 62.983 62.983 63.120 -0.137 RESID 77 (C): CB 27.143 27.143 27.785 -0.642 RESID 77 (C): H 8.053 8.053 7.907 0.146 RESID 78 (E): N 117.773 117.773 119.253 -1.480 RESID 78 (E): HA 3.957 3.957 4.268 -0.311 RESID 78 (E): C 177.422 177.422 178.174 -0.752 RESID 78 (E): CA 57.701 57.701 58.622 -0.921 RESID 78 (E): CB 29.750 29.750 29.627 0.123 RESID 78 (E): H 7.814 7.814 8.343 -0.529 RESID 79 (H): N 115.747 115.747 117.342 -1.595 RESID 79 (H): HA 4.590 4.590 4.489 0.101 RESID 79 (H): C 175.733 175.733 175.902 -0.169 RESID 79 (H): CA 56.459 56.459 56.825 -0.366 RESID 79 (H): CB 29.600 29.600 30.804 -1.204 RESID 79 (H): H 7.909 7.909 7.815 0.094 RESID 80 (G): N 109.277 109.277 108.009 1.268 RESID 80 (G): C 174.300 174.300 173.853 0.447 RESID 80 (G): CA 45.909 45.909 44.620 1.289 RESID 80 (G): H 8.060 8.060 7.556 0.504 RESID 81 (T): N 113.584 113.584 114.481 -0.897 RESID 81 (T): HA 4.180 4.180 3.835 0.345 RESID 81 (T): C 174.914 174.914 175.976 -1.062 RESID 81 (T): CA 62.177 62.177 62.042 0.135 RESID 81 (T): CB 69.656 69.656 68.971 0.685 RESID 81 (T): H 7.858 7.858 7.244 0.614 RESID 82 (K): N 123.391 123.391 126.563 -3.172 RESID 82 (K): HA 4.276 4.276 3.966 0.310 RESID 82 (K): C 176.807 176.807 176.609 0.198 RESID 82 (K): CA 56.227 56.227 58.203 -1.976 RESID 82 (K): CB 32.698 32.698 31.174 1.524 RESID 82 (K): H 8.304 8.304 8.627 -0.323 RESID 83 (S): N 116.632 116.632 114.168 2.464 RESID 83 (S): HA 4.269 4.269 4.109 0.160 RESID 83 (S): C 175.136 175.136 175.112 0.024 RESID 83 (S): CA 58.670 58.670 60.627 -1.958 RESID 83 (S): CB 63.774 63.774 63.745 0.028 RESID 83 (S): H 8.253 8.253 7.539 0.714 RESID 84 (G): N 110.588 110.588 107.915 2.673 RESID 84 (G): C 174.163 174.163 173.624 0.539 RESID 84 (G): CA 45.363 45.363 44.835 0.528 RESID 84 (G): H 8.305 8.305 7.608 0.697 RESID 85 (L): N 120.752 120.752 121.282 -0.530 RESID 85 (L): HA 4.208 4.208 4.427 -0.219 RESID 85 (L): C 177.217 177.217 174.967 2.250 RESID 85 (L): CA 55.190 55.190 54.053 1.137 RESID 85 (L): CB 42.306 42.306 43.098 -0.792 RESID 85 (L): H 7.957 7.957 7.271 0.686 RESID 86 (N): N 118.981 118.981 122.338 -3.357 RESID 86 (N): HA 4.563 4.563 5.220 -0.657 RESID 86 (N): C 174.982 174.982 174.185 0.797 RESID 86 (N): CA 53.333 53.333 52.175 1.158 RESID 86 (N): CB 38.594 38.594 39.162 -0.568 RESID 86 (N): H 8.388 8.388 8.619 -0.231 RESID 87 (Q): N 120.769 120.769 125.170 -4.401 RESID 87 (Q): HA 4.249 4.249 4.563 -0.314 RESID 87 (Q): C 175.323 175.323 174.317 1.006 RESID 87 (Q): CA 55.626 55.626 55.172 0.454 RESID 87 (Q): CB 29.695 29.695 31.604 -1.909 RESID 87 (Q): H 8.248 8.248 7.711 0.537 N HA C CA CB H RESID 3 (D): -1.151 0.040 -1.015 -1.973 -0.014 -0.413 RESID 4 (S): 1.980 -0.205 -1.056 -0.760 0.550 -0.268 RESID 5 (D): 0.910 -0.022 -0.979 -2.398 -0.046 0.590 RESID 6 (K): 3.315 0.001 -1.208 -1.213 1.060 0.320 RESID 7 (E): 2.879 -0.306 -0.500 -0.700 -0.975 0.440 RESID 8 (K): -1.164 -0.147 1.302 1.100 0.884 0.132 RESID 9 (E): -4.447 -0.016 -0.925 -0.201 0.216 0.482 RESID 10 (N): -0.577 -0.409 0.445 1.162 1.600 -0.653 RESID 11 (G): 3.154 ----- -0.444 0.555 ----- -0.255 RESID 12 (K): -1.710 -0.144 -0.320 0.452 2.458 -0.088 RESID 13 (M): -1.688 -0.314 -0.409 0.103 -0.609 0.353 RESID 14 (G): 0.584 ----- -0.605 0.170 ----- -0.909 RESID 15 (C): -0.652 -0.619 -1.365 1.664 1.831 -0.584 RESID 16 (W): -6.433 -0.145 1.659 1.047 -0.278 -0.766 RESID 17 (S): 8.135 -0.384 -1.451 -0.033 -0.417 0.614 RESID 18 (I): -1.235 -0.130 -0.485 1.872 0.484 0.225 RESID 19 (E): -0.312 0.069 0.067 0.207 -0.450 0.056 RESID 20 (H): 2.298 -0.320 0.046 1.133 2.007 0.017 RESID 21 (V): -0.473 -0.163 ----- 0.055 -0.478 -0.117 RESID 22 (E): -0.467 -0.268 -0.142 0.858 0.770 0.663 RESID 23 (Q): -1.921 -0.416 0.247 0.590 -0.163 -0.300 RESID 24 (Y): -4.398 -0.021 1.600 0.921 0.865 0.119 RESID 25 (L): 3.171 0.510 0.658 0.823 -0.969 1.042 RESID 26 (G): -0.301 ----- -0.359 -0.046 ----- 0.430 RESID 27 (T): -1.293 0.013 1.843 1.076 1.653 0.021 RESID 28 (D): 1.353 -0.346 -0.503 0.181 -0.475 0.117 RESID 29 (E): -2.638 -0.341 -0.174 -0.515 -0.543 -0.363 RESID 30 (L): -1.846 -0.520 ----- 1.092 -2.183 -0.802 RESID 31 (P): ----- -0.472 -0.098 -0.068 -0.276 ----- RESID 32 (K): -0.498 -0.115 0.209 0.223 0.799 0.310 RESID 33 (N): -4.128 -0.349 -0.100 -0.646 0.141 0.601 RESID 34 (D): 0.213 -0.163 0.273 0.277 -1.245 -0.214 RESID 35 (L): 0.099 -0.052 -0.323 -0.746 0.599 -0.722 RESID 36 (I): 0.749 -0.343 -0.764 1.086 0.731 0.249 RESID 37 (T): -2.328 0.076 -0.706 -0.879 0.020 -0.073 RESID 38 (Y): -2.232 -0.208 1.354 0.509 0.202 -0.450 RESID 39 (L): 0.899 -0.151 -0.883 -0.457 -0.257 -0.099 RESID 40 (Q): 0.217 -0.211 0.546 1.320 -0.474 0.518 RESID 41 (K): -3.892 -0.112 -0.278 -0.746 0.687 -0.140 RESID 42 (N): -2.209 0.054 -1.414 0.103 1.107 -0.880 RESID 43 (A): -0.284 0.139 -0.990 -0.904 1.798 0.441 RESID 44 (D): -2.678 -0.024 -1.574 -1.593 0.276 -0.254 RESID 45 (A): -2.830 -0.142 0.927 0.752 -0.080 -0.219 RESID 46 (A): -1.372 -0.218 0.907 0.536 -0.247 0.003 RESID 47 (F): 3.777 -0.045 0.131 -0.087 -0.604 0.124 RESID 48 (L): 0.275 -0.286 0.020 0.912 0.276 0.453 RESID 49 (R): -0.465 -0.142 1.621 0.218 -0.154 0.039 RESID 50 (H): 1.595 -0.289 0.910 1.274 -0.312 0.522 RESID 51 (W): -2.317 -0.269 -1.602 0.261 -0.870 -0.063 RESID 52 (K): 1.402 0.055 -0.666 -0.074 -1.303 -0.345 RESID 53 (L): 1.558 0.138 -1.346 -2.304 1.486 0.498 RESID 54 (T): -5.298 0.049 -1.710 -2.732 0.752 -0.474 RESID 55 (G): 0.203 ----- -0.197 -0.430 ----- 0.841 RESID 56 (T): -4.645 -0.040 ----- -0.361 0.036 0.150 RESID 57 (N): ----- -0.324 ----- 0.631 -0.579 ----- RESID 58 (K): -1.635 -0.177 -0.467 -0.512 0.241 0.550 RESID 59 (S): 0.635 -0.176 -0.186 -0.027 0.462 0.031 RESID 60 (I): 0.967 0.168 -0.176 -0.821 0.562 0.169 RESID 61 (R): -0.993 -0.191 -0.957 0.219 0.366 0.107 RESID 62 (K): -2.440 0.017 -0.261 -1.608 0.658 -0.376 RESID 63 (N): 0.997 -0.056 -0.624 -0.154 0.658 -0.167 RESID 64 (R): -0.183 0.252 0.104 -0.400 0.141 0.013 RESID 65 (N): 0.552 -0.023 ----- -2.149 -0.201 -0.102 RESID 66 (C): ----- -0.223 -0.523 3.007 -0.747 ----- RESID 67 (S): -1.089 ----- 0.619 ----- -0.192 -0.196 RESID 68 (Q): 2.029 -0.076 0.455 -0.057 -0.142 0.533 RESID 69 (L): 0.515 -0.103 -0.951 -0.027 0.336 0.172 RESID 70 (I): 0.482 -0.303 -0.560 0.652 0.314 0.127 RESID 71 (A): -0.227 -0.034 1.172 0.042 -0.210 -0.237 RESID 72 (A): 0.809 -0.540 -0.276 -0.166 -0.494 -0.415 RESID 73 (Y): 0.293 -0.222 -0.105 0.853 0.349 0.520 RESID 74 (K): -0.203 -0.335 -0.336 0.311 0.225 0.667 RESID 75 (D): -1.080 -0.211 -0.619 -0.238 1.869 -0.449 RESID 76 (F): -1.611 -0.347 1.013 0.376 0.029 0.630 RESID 77 (C): -1.149 -0.350 -0.544 -0.137 -0.642 0.146 RESID 78 (E): -1.480 -0.311 -0.752 -0.921 0.123 -0.529 RESID 79 (H): -1.595 0.101 -0.169 -0.366 -1.204 0.094 RESID 80 (G): 1.268 ----- 0.447 1.289 ----- 0.504 RESID 81 (T): -0.897 0.345 -1.062 0.135 0.685 0.614 RESID 82 (K): -3.172 0.310 0.198 -1.976 1.524 -0.323 RESID 83 (S): 2.464 0.160 0.024 -1.958 0.028 0.714 RESID 84 (G): 2.673 ----- 0.539 0.528 ----- 0.697 RESID 85 (L): -0.530 -0.219 2.250 1.137 -0.792 0.686 RESID 86 (N): -3.357 -0.657 0.797 1.158 -0.568 -0.231 RESID 87 (Q): -4.401 -0.314 1.006 0.454 -1.909 0.537 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 83 Average Difference: 0.518 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 91 Average Difference: 0.105 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 81 Average Difference: 0.113 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 85 Average Difference: -0.028 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 80 Average Difference: -0.144 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 83 Average Difference: -0.065 +/- 0.442 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 125.879 -3.765 RESID 2 (K): HA 4.229 4.229 4.485 -0.256 RESID 2 (K): C 176.466 176.466 175.577 0.889 RESID 2 (K): CA 56.363 56.363 56.343 0.020 RESID 2 (K): CB 33.080 33.080 31.273 1.807 RESID 2 (K): H 8.503 8.503 8.597 -0.094 RESID 3 (D): N 121.910 121.910 123.609 -1.699 RESID 3 (D): HA 4.447 4.447 4.503 -0.056 RESID 3 (D): C 176.534 176.534 177.708 -1.174 RESID 3 (D): CA 54.971 54.971 56.016 -1.045 RESID 3 (D): CB 40.832 40.832 41.378 -0.546 RESID 3 (D): H 8.282 8.282 8.279 0.003 RESID 4 (S): N 115.202 115.202 116.681 -1.479 RESID 4 (S): HA 4.271 4.271 4.158 0.113 RESID 4 (S): C 174.641 174.641 175.790 -1.149 RESID 4 (S): CA 58.820 58.820 61.847 -3.027 RESID 4 (S): CB 63.542 63.542 62.883 0.659 RESID 4 (S): H 8.122 8.122 8.700 -0.578 RESID 5 (D): N 122.233 122.233 120.505 1.728 RESID 5 (D): HA 4.488 4.488 4.499 -0.011 RESID 5 (D): C 176.466 176.466 177.094 -0.628 RESID 5 (D): CA 54.862 54.862 56.303 -1.441 RESID 5 (D): CB 40.777 40.777 39.908 0.869 RESID 5 (D): H 8.214 8.214 8.568 -0.354 RESID 6 (K): N 120.565 120.565 119.067 1.498 RESID 6 (K): HA 4.147 4.147 4.118 0.029 RESID 6 (K): C 176.867 176.867 178.449 -1.582 RESID 6 (K): CA 56.538 56.538 58.589 -2.051 RESID 6 (K): CB 33.002 33.002 32.454 0.548 RESID 6 (K): H 7.948 7.948 7.654 0.294 RESID 7 (E): N 121.169 121.169 117.022 4.147 RESID 7 (E): HA 4.119 4.119 4.357 -0.238 RESID 7 (E): C 176.415 176.415 178.016 -1.601 RESID 7 (E): CA 56.647 56.647 57.589 -0.942 RESID 7 (E): CB 29.992 29.992 30.254 -0.262 RESID 7 (E): H 8.221 8.221 7.722 0.499 RESID 8 (K): N 121.501 121.501 119.807 1.694 RESID 8 (K): HA 4.186 4.186 4.418 -0.232 RESID 8 (K): C 176.560 176.560 175.621 0.939 RESID 8 (K): CA 56.238 56.238 55.382 0.856 RESID 8 (K): CB 33.082 33.082 31.260 1.822 RESID 8 (K): H 8.075 8.075 7.576 0.499 RESID 9 (E): N 121.688 121.688 118.440 3.248 RESID 9 (E): HA 4.146 4.146 4.248 -0.102 RESID 9 (E): C 175.306 175.306 176.544 -1.238 RESID 9 (E): CA 56.554 56.554 55.790 0.764 RESID 9 (E): CB 30.623 30.623 30.531 0.092 RESID 9 (E): H 8.283 8.283 7.388 0.895 RESID 10 (N): N 124.685 124.685 119.334 5.351 RESID 10 (N): HA 4.337 4.337 4.584 -0.247 RESID 10 (N): C 176.279 176.279 176.894 -0.615 RESID 10 (N): CA 54.753 54.753 53.670 1.083 RESID 10 (N): CB 40.723 40.723 38.188 2.535 RESID 10 (N): H 7.949 7.949 8.370 -0.421 RESID 11 (G): N 114.180 114.180 112.156 2.024 RESID 11 (G): C 174.419 174.419 174.260 0.159 RESID 11 (G): CA 45.527 45.527 45.628 -0.101 RESID 11 (G): H 8.212 8.212 8.746 -0.534 RESID 12 (K): N 120.650 120.650 126.001 -5.351 RESID 12 (K): HA 4.186 4.186 4.384 -0.198 RESID 12 (K): C 176.406 176.406 174.856 1.550 RESID 12 (K): CA 56.265 56.265 55.780 0.485 RESID 12 (K): CB 33.002 33.002 32.232 0.770 RESID 12 (K): H 8.191 8.191 7.907 0.284 RESID 13 (M): N 120.939 120.939 123.098 -2.159 RESID 13 (M): HA 4.296 4.296 4.689 -0.393 RESID 13 (M): C 176.355 176.355 175.628 0.727 RESID 13 (M): CA 55.176 55.176 53.633 1.543 RESID 13 (M): CB 32.875 32.875 34.892 -2.018 RESID 13 (M): H 8.201 8.201 7.817 0.384 RESID 14 (G): N 109.158 109.158 109.103 0.055 RESID 14 (G): C 173.088 173.088 173.252 -0.164 RESID 14 (G): CA 44.885 44.885 45.369 -0.484 RESID 14 (G): H 7.737 7.737 8.683 -0.946 RESID 15 (C): N 116.564 116.564 116.567 -0.003 RESID 15 (C): HA 3.886 3.886 4.229 -0.343 RESID 15 (C): C 173.720 173.720 174.892 -1.172 RESID 15 (C): CA 57.742 57.742 55.989 1.753 RESID 15 (C): CB 27.361 27.361 25.993 1.368 RESID 15 (C): H 6.996 6.996 7.412 -0.416 RESID 16 (W): N 118.113 118.113 126.817 -8.704 RESID 16 (W): HA 4.539 4.539 4.768 -0.229 RESID 16 (W): C 177.733 177.733 176.159 1.574 RESID 16 (W): CA 57.032 57.032 55.674 1.358 RESID 16 (W): CB 30.282 30.282 30.783 -0.501 RESID 16 (W): H 6.691 6.691 7.770 -1.079 RESID 17 (S): N 121.782 121.782 114.767 7.015 RESID 17 (S): HA 4.590 4.590 4.799 -0.209 RESID 17 (S): C 175.037 175.037 176.094 -1.057 RESID 17 (S): CA 57.892 57.892 57.132 0.760 RESID 17 (S): CB 64.225 64.225 65.134 -0.909 RESID 17 (S): H 9.164 9.164 8.506 0.658 RESID 18 (I): N 122.378 122.378 124.433 -2.055 RESID 18 (I): HA 3.770 3.770 3.912 -0.142 RESID 18 (I): C 177.541 177.541 177.811 -0.270 RESID 18 (I): CA 65.208 65.208 64.708 0.500 RESID 18 (I): CB 37.488 37.488 37.143 0.345 RESID 18 (I): H 9.017 9.017 8.836 0.181 RESID 19 (E): N 118.734 118.734 118.608 0.126 RESID 19 (E): HA 4.051 4.051 4.145 -0.094 RESID 19 (E): C 178.923 178.923 178.717 0.206 RESID 19 (E): CA 60.065 60.065 58.980 1.085 RESID 19 (E): CB 28.540 28.540 29.142 -0.602 RESID 19 (E): H 8.838 8.838 8.852 -0.014 RESID 20 (H): N 121.433 121.433 119.941 1.492 RESID 20 (H): HA 4.091 4.091 4.245 -0.154 RESID 20 (H): C 177.234 177.234 177.100 0.134 RESID 20 (H): CA 60.471 60.471 59.477 0.994 RESID 20 (H): CB 31.538 31.538 29.457 2.081 RESID 20 (H): H 8.073 8.073 8.134 -0.061 RESID 21 (V): N 118.624 118.624 118.697 -0.073 RESID 21 (V): HA 3.004 3.004 3.258 -0.254 RESID 21 (V): CA 66.640 66.640 66.288 0.352 RESID 21 (V): CB 31.183 31.183 31.196 -0.013 RESID 21 (V): H 7.716 7.716 7.752 -0.036 RESID 22 (E): N 116.998 116.998 116.917 0.081 RESID 22 (E): HA 3.626 3.626 3.913 -0.287 RESID 22 (E): C 178.718 178.718 178.289 0.429 RESID 22 (E): CA 59.884 59.884 58.822 1.062 RESID 22 (E): CB 29.859 29.859 29.271 0.588 RESID 22 (E): H 8.585 8.585 7.954 0.631 RESID 23 (Q): N 115.542 115.542 116.731 -1.189 RESID 23 (Q): HA 3.722 3.722 4.140 -0.418 RESID 23 (Q): C 177.763 177.763 177.476 0.287 RESID 23 (Q): CA 57.878 57.878 57.040 0.838 RESID 23 (Q): CB 29.012 29.012 29.243 -0.231 RESID 23 (Q): H 7.515 7.515 7.756 -0.241 RESID 24 (Y): N 112.086 112.086 116.053 -3.967 RESID 24 (Y): HA 4.406 4.406 4.485 -0.079 RESID 24 (Y): C 176.897 176.897 175.182 1.715 RESID 24 (Y): CA 58.520 58.520 56.915 1.605 RESID 24 (Y): CB 39.767 39.767 38.980 0.787 RESID 24 (Y): H 7.797 7.797 7.612 0.185 RESID 25 (L): N 124.285 124.285 122.723 1.562 RESID 25 (L): HA 4.426 4.426 4.003 0.423 RESID 25 (L): C 178.206 178.206 177.037 1.169 RESID 25 (L): CA 57.223 57.223 56.153 1.070 RESID 25 (L): CB 40.655 40.655 41.279 -0.625 RESID 25 (L): H 8.611 8.611 7.716 0.895 RESID 26 (G): N 112.197 112.197 111.514 0.683 RESID 26 (G): C 174.078 174.078 173.897 0.181 RESID 26 (G): CA 44.967 44.967 44.939 0.028 RESID 26 (G): H 8.927 8.927 8.406 0.521 RESID 27 (T): N 111.235 111.235 110.800 0.435 RESID 27 (T): HA 4.679 4.679 4.749 -0.070 RESID 27 (T): C 176.040 176.040 173.447 2.593 RESID 27 (T): CA 60.635 60.635 58.857 1.778 RESID 27 (T): CB 72.509 72.509 71.538 0.971 RESID 27 (T): H 7.642 7.642 7.672 -0.030 RESID 28 (D): N 119.211 119.211 118.655 0.556 RESID 28 (D): HA 4.180 4.180 4.446 -0.266 RESID 28 (D): C 177.080 177.080 177.598 -0.518 RESID 28 (D): CA 56.882 56.882 56.723 0.159 RESID 28 (D): CB 40.286 40.286 40.767 -0.481 RESID 28 (D): H 8.746 8.746 8.659 0.087 RESID 29 (E): N 116.206 116.206 118.396 -2.190 RESID 29 (E): HA 3.907 3.907 4.248 -0.341 RESID 29 (E): C 176.859 176.859 176.007 0.852 RESID 29 (E): CA 57.059 57.059 57.516 -0.457 RESID 29 (E): CB 30.048 30.048 30.546 -0.498 RESID 29 (E): H 7.549 7.549 7.828 -0.279 RESID 30 (L): N 117.943 117.943 119.408 -1.465 RESID 30 (L): HA 4.204 4.204 4.711 -0.507 RESID 30 (L): CA 53.214 53.214 52.140 1.074 RESID 30 (L): CB 41.569 41.569 43.752 -2.183 RESID 30 (L): H 6.896 6.896 7.583 -0.687 RESID 31 (P): HA 4.235 4.235 4.704 -0.469 RESID 31 (P): C 177.690 177.690 177.777 -0.087 RESID 31 (P): CA 62.587 62.587 62.703 -0.115 RESID 31 (P): CB 32.234 32.234 32.429 -0.195 RESID 32 (K): N 122.003 122.003 122.982 -0.979 RESID 32 (K): HA 3.661 3.661 3.807 -0.146 RESID 32 (K): C 178.650 178.650 178.392 0.258 RESID 32 (K): CA 60.799 60.799 60.591 0.208 RESID 32 (K): CB 32.930 32.930 32.163 0.767 RESID 32 (K): H 9.005 9.005 8.697 0.308 RESID 33 (N): N 112.554 112.554 117.693 -5.139 RESID 33 (N): HA 4.296 4.296 4.652 -0.356 RESID 33 (N): C 177.166 177.166 177.028 0.138 RESID 33 (N): CA 56.227 56.227 56.642 -0.415 RESID 33 (N): CB 38.375 38.375 37.972 0.403 RESID 33 (N): H 9.009 9.009 8.363 0.646 RESID 34 (D): N 119.628 119.628 119.688 -0.060 RESID 34 (D): HA 4.337 4.337 4.467 -0.130 RESID 34 (D): C 178.735 178.735 178.513 0.222 RESID 34 (D): CA 57.332 57.332 56.992 0.340 RESID 34 (D): CB 39.645 39.645 40.841 -1.196 RESID 34 (D): H 7.336 7.336 8.185 -0.849 RESID 35 (L): N 121.739 121.739 121.316 0.423 RESID 35 (L): HA 4.160 4.160 4.213 -0.053 RESID 35 (L): C 177.967 177.967 178.405 -0.438 RESID 35 (L): CA 57.701 57.701 58.301 -0.600 RESID 35 (L): CB 42.251 42.251 41.651 0.600 RESID 35 (L): H 6.746 6.746 7.637 -0.891 RESID 36 (I): N 118.743 118.743 118.684 0.059 RESID 36 (I): HA 3.278 3.278 3.653 -0.375 RESID 36 (I): C 177.319 177.319 178.311 -0.992 RESID 36 (I): CA 66.640 66.640 65.570 1.070 RESID 36 (I): CB 38.389 38.389 37.693 0.696 RESID 36 (I): H 8.091 8.091 8.099 -0.008 RESID 37 (T): N 114.997 114.997 116.678 -1.681 RESID 37 (T): HA 3.996 3.996 3.998 -0.002 RESID 37 (T): C 175.733 175.733 176.263 -0.530 RESID 37 (T): CA 66.558 66.558 67.136 -0.578 RESID 37 (T): CB 68.769 68.769 68.859 -0.090 RESID 37 (T): H 8.255 8.255 8.472 -0.217 RESID 38 (Y): N 120.803 120.803 123.467 -2.664 RESID 38 (Y): HA 3.948 3.948 4.170 -0.222 RESID 38 (Y): C 178.752 178.752 177.543 1.209 RESID 38 (Y): CA 62.614 62.614 62.092 0.522 RESID 38 (Y): CB 38.703 38.703 38.395 0.308 RESID 38 (Y): H 7.643 7.643 8.156 -0.513 RESID 39 (L): N 119.424 119.424 118.872 0.552 RESID 39 (L): HA 3.449 3.449 3.696 -0.247 RESID 39 (L): C 178.172 178.172 179.007 -0.835 RESID 39 (L): CA 58.015 58.015 58.489 -0.474 RESID 39 (L): CB 41.351 41.351 41.633 -0.282 RESID 39 (L): H 8.163 8.163 8.354 -0.191 RESID 40 (Q): N 116.368 116.368 115.996 0.372 RESID 40 (Q): HA 3.955 3.955 4.117 -0.162 RESID 40 (Q): C 178.087 178.087 177.492 0.595 RESID 40 (Q): CA 59.284 59.284 58.118 1.166 RESID 40 (Q): CB 28.167 28.167 28.506 -0.340 RESID 40 (Q): H 8.608 8.608 8.100 0.508 RESID 41 (K): N 115.406 115.406 119.058 -3.652 RESID 41 (K): HA 4.091 4.091 4.221 -0.130 RESID 41 (K): C 177.524 177.524 177.797 -0.273 RESID 41 (K): CA 57.551 57.551 58.212 -0.661 RESID 41 (K): CB 33.230 33.230 32.677 0.553 RESID 41 (K): H 7.745 7.745 7.776 -0.031 RESID 42 (N): N 113.618 113.618 115.196 -1.578 RESID 42 (N): HA 4.638 4.638 4.653 -0.015 RESID 42 (N): C 173.805 173.805 174.761 -0.956 RESID 42 (N): CA 54.753 54.753 54.368 0.385 RESID 42 (N): CB 41.542 41.542 40.158 1.384 RESID 42 (N): H 7.093 7.093 7.852 -0.759 RESID 43 (A): N 123.067 123.067 122.429 0.638 RESID 43 (A): HA 4.584 4.584 4.258 0.326 RESID 43 (A): C 175.698 175.698 175.891 -0.193 RESID 43 (A): CA 51.095 51.095 50.977 0.118 RESID 43 (A): CB 21.834 21.834 19.050 2.784 RESID 43 (A): H 8.173 8.173 7.340 0.833 RESID 44 (D): N 117.619 117.619 119.944 -2.325 RESID 44 (D): HA 4.570 4.570 4.531 0.039 RESID 44 (D): C 175.954 175.954 177.711 -1.757 RESID 44 (D): CA 52.788 52.788 54.145 -1.357 RESID 44 (D): CB 42.415 42.415 41.585 0.830 RESID 44 (D): H 8.144 8.144 8.178 -0.034 RESID 45 (A): N 121.671 121.671 125.385 -3.714 RESID 45 (A): HA 3.968 3.968 4.075 -0.107 RESID 45 (A): C 180.168 180.168 179.235 0.933 RESID 45 (A): CA 55.799 55.799 55.043 0.756 RESID 45 (A): CB 18.504 18.504 18.410 0.094 RESID 45 (A): H 8.438 8.438 8.550 -0.112 RESID 46 (A): N 120.241 120.241 121.302 -1.061 RESID 46 (A): HA 3.961 3.961 4.181 -0.220 RESID 46 (A): C 180.526 180.526 179.533 0.993 RESID 46 (A): CA 55.299 55.299 54.715 0.584 RESID 46 (A): CB 17.903 17.903 18.124 -0.221 RESID 46 (A): H 8.331 8.331 8.439 -0.108 RESID 47 (F): N 122.948 122.948 118.827 4.121 RESID 47 (F): HA 4.290 4.290 4.212 0.078 RESID 47 (F): C 177.558 177.558 177.099 0.459 RESID 47 (F): CA 61.741 61.741 61.754 -0.013 RESID 47 (F): CB 39.194 39.194 39.488 -0.294 RESID 47 (F): H 8.123 8.123 7.799 0.324 RESID 48 (L): N 118.692 118.692 118.340 0.352 RESID 48 (L): HA 3.914 3.914 4.237 -0.323 RESID 48 (L): C 179.435 179.435 179.286 0.149 RESID 48 (L): CA 57.974 57.974 57.257 0.717 RESID 48 (L): CB 40.840 40.840 40.852 -0.012 RESID 48 (L): H 8.280 8.280 7.598 0.682 RESID 49 (R): N 117.807 117.807 117.123 0.684 RESID 49 (R): HA 3.934 3.934 4.075 -0.141 RESID 49 (R): C 180.015 180.015 177.199 2.816 RESID 49 (R): CA 59.502 59.502 58.374 1.128 RESID 49 (R): CB 29.798 29.798 30.104 -0.306 RESID 49 (R): H 8.229 8.229 7.918 0.311 RESID 50 (H): N 121.126 121.126 117.576 3.550 RESID 50 (H): HA 3.886 3.886 4.313 -0.427 RESID 50 (H): C 176.944 176.944 176.083 0.861 RESID 50 (H): CA 59.666 59.666 58.381 1.285 RESID 50 (H): CB 29.968 29.968 30.364 -0.396 RESID 50 (H): H 8.101 8.101 7.682 0.419 RESID 51 (W): N 114.844 114.844 117.129 -2.285 RESID 51 (W): HA 4.105 4.105 4.618 -0.513 RESID 51 (W): C 173.481 173.481 175.400 -1.919 RESID 51 (W): CA 57.046 57.046 57.320 -0.274 RESID 51 (W): CB 29.095 29.095 30.262 -1.167 RESID 51 (W): H 7.653 7.653 7.655 -0.002 RESID 52 (K): N 115.576 115.576 114.461 1.115 RESID 52 (K): HA 3.952 3.952 3.986 -0.034 RESID 52 (K): C 176.108 176.108 176.783 -0.675 RESID 52 (K): CA 57.223 57.223 57.107 0.116 RESID 52 (K): CB 28.071 28.071 29.292 -1.221 RESID 52 (K): H 7.511 7.511 8.017 -0.506 RESID 53 (L): N 118.190 118.190 117.245 0.945 RESID 53 (L): HA 4.542 4.542 4.427 0.115 RESID 53 (L): C 175.801 175.801 177.341 -1.540 RESID 53 (L): CA 52.774 52.774 55.171 -2.397 RESID 53 (L): CB 42.784 42.784 41.122 1.662 RESID 53 (L): H 8.737 8.737 8.272 0.465 RESID 54 (T): N 108.341 108.341 113.327 -4.986 RESID 54 (T): HA 4.372 4.372 4.213 0.159 RESID 54 (T): C 174.146 174.146 175.869 -1.723 RESID 54 (T): CA 60.772 60.772 63.574 -2.802 RESID 54 (T): CB 69.970 69.970 69.174 0.796 RESID 54 (T): H 7.110 7.110 7.585 -0.475 RESID 55 (G): N 109.311 109.311 109.087 0.224 RESID 55 (G): C 173.583 173.583 173.683 -0.100 RESID 55 (G): CA 43.985 43.985 44.465 -0.480 RESID 55 (G): H 8.299 8.299 7.533 0.766 RESID 56 (T): N 109.652 109.652 114.085 -4.433 RESID 56 (T): HA 4.222 4.222 4.272 -0.050 RESID 56 (T): CA 61.195 61.195 61.448 -0.253 RESID 56 (T): CB 70.257 70.257 70.401 -0.144 RESID 56 (T): H 8.153 8.153 7.996 0.157 RESID 57 (N): HA 4.064 4.064 4.422 -0.358 RESID 57 (N): CA 56.882 56.882 56.132 0.750 RESID 57 (N): CB 37.993 37.993 38.465 -0.472 RESID 58 (K): N 118.130 118.130 120.249 -2.119 RESID 58 (K): HA 3.777 3.777 4.016 -0.239 RESID 58 (K): C 178.377 178.377 178.722 -0.345 RESID 58 (K): CA 59.502 59.502 59.742 -0.240 RESID 58 (K): CB 32.425 32.425 32.001 0.424 RESID 58 (K): H 8.315 8.315 7.881 0.434 RESID 59 (S): N 115.440 115.440 115.093 0.347 RESID 59 (S): HA 4.071 4.071 4.274 -0.203 RESID 59 (S): C 176.586 176.586 177.045 -0.459 RESID 59 (S): CA 60.922 60.922 60.964 -0.042 RESID 59 (S): CB 62.942 62.942 62.974 -0.032 RESID 59 (S): H 7.742 7.742 7.732 0.010 RESID 60 (I): N 123.459 123.459 123.202 0.257 RESID 60 (I): HA 3.772 3.772 3.746 0.026 RESID 60 (I): C 177.567 177.567 177.207 0.360 RESID 60 (I): CA 64.751 64.751 65.519 -0.768 RESID 60 (I): CB 38.355 38.355 37.919 0.436 RESID 60 (I): H 8.052 8.052 7.517 0.535 RESID 61 (R): N 116.845 116.845 117.880 -1.035 RESID 61 (R): HA 3.751 3.751 4.052 -0.301 RESID 61 (R): C 177.336 177.336 177.605 -0.269 RESID 61 (R): CA 59.489 59.489 58.762 0.727 RESID 61 (R): CB 30.002 30.002 29.736 0.266 RESID 61 (R): H 8.151 8.151 8.241 -0.090 RESID 62 (K): N 116.070 116.070 118.312 -2.242 RESID 62 (K): HA 4.098 4.098 4.226 -0.128 RESID 62 (K): C 177.592 177.592 177.555 0.037 RESID 62 (K): CA 57.537 57.537 58.206 -0.669 RESID 62 (K): CB 32.862 32.862 32.753 0.109 RESID 62 (K): H 7.322 7.322 7.762 -0.440 RESID 63 (N): N 115.627 115.627 116.397 -0.770 RESID 63 (N): HA 4.686 4.686 4.630 0.056 RESID 63 (N): C 175.101 175.101 176.340 -1.239 RESID 63 (N): CA 53.989 53.989 54.769 -0.780 RESID 63 (N): CB 40.231 40.231 39.264 0.967 RESID 63 (N): H 7.837 7.837 7.986 -0.149 RESID 64 (R): N 119.833 119.833 120.703 -0.870 RESID 64 (R): HA 4.871 4.871 4.369 0.502 RESID 64 (R): C 175.046 175.046 175.268 -0.222 RESID 64 (R): CA 53.637 53.637 56.445 -2.808 RESID 64 (R): CB 31.749 31.749 30.436 1.313 RESID 64 (R): H 8.001 8.001 8.069 -0.068 RESID 65 (N): N 120.471 120.471 120.719 -0.248 RESID 65 (N): HA 4.697 4.697 4.835 -0.138 RESID 65 (N): CA 51.310 51.310 53.302 -1.992 RESID 65 (N): CB 39.117 39.117 39.782 -0.665 RESID 65 (N): H 8.537 8.537 8.394 0.143 RESID 66 (C): HA 3.852 3.852 4.090 -0.238 RESID 66 (C): C 176.023 176.023 176.342 -0.319 RESID 66 (C): CA 64.784 64.784 62.901 1.883 RESID 66 (C): CB 26.788 26.788 27.467 -0.679 RESID 67 (S): N 115.287 115.287 115.253 0.034 RESID 67 (S): C 177.532 177.532 176.920 0.612 RESID 67 (S): CB 62.148 62.148 62.458 -0.310 RESID 67 (S): H 8.319 8.319 8.513 -0.194 RESID 68 (Q): N 123.110 123.110 120.047 3.063 RESID 68 (Q): HA 4.153 4.153 4.259 -0.106 RESID 68 (Q): C 178.701 178.701 178.489 0.212 RESID 68 (Q): CA 58.615 58.615 58.346 0.269 RESID 68 (Q): CB 28.262 28.262 28.417 -0.155 RESID 68 (Q): H 8.233 8.233 7.801 0.432 RESID 69 (L): N 119.645 119.645 119.980 -0.335 RESID 69 (L): HA 3.900 3.900 4.019 -0.119 RESID 69 (L): C 178.535 178.535 179.054 -0.519 RESID 69 (L): CA 57.332 57.332 57.243 0.089 RESID 69 (L): CB 41.965 41.965 41.708 0.257 RESID 69 (L): H 7.721 7.721 7.564 0.157 RESID 70 (I): N 120.437 120.437 120.006 0.431 RESID 70 (I): HA 3.298 3.298 3.618 -0.320 RESID 70 (I): C 177.336 177.336 177.955 -0.619 RESID 70 (I): CA 66.231 66.231 65.703 0.528 RESID 70 (I): CB 37.734 37.734 37.484 0.250 RESID 70 (I): H 8.458 8.458 8.366 0.092 RESID 71 (A): N 121.825 121.825 121.716 0.109 RESID 71 (A): HA 3.879 3.879 3.986 -0.107 RESID 71 (A): C 180.151 180.151 179.061 1.090 RESID 71 (A): CA 55.244 55.244 55.120 0.124 RESID 71 (A): CB 17.849 17.849 18.120 -0.271 RESID 71 (A): H 7.632 7.632 7.911 -0.279 RESID 72 (A): N 121.620 121.620 121.420 0.200 RESID 72 (A): HA 1.924 1.924 2.880 -0.956 RESID 72 (A): C 178.786 178.786 178.811 -0.025 RESID 72 (A): CA 53.879 53.879 54.355 -0.476 RESID 72 (A): CB 17.248 17.248 17.796 -0.548 RESID 72 (A): H 7.266 7.266 7.660 -0.394 RESID 73 (Y): N 119.594 119.594 119.489 0.105 RESID 73 (Y): HA 4.043 4.043 4.287 -0.244 RESID 73 (Y): C 177.677 177.677 178.067 -0.390 RESID 73 (Y): CA 62.928 62.928 62.231 0.697 RESID 73 (Y): CB 38.989 38.989 38.662 0.327 RESID 73 (Y): H 8.393 8.393 7.882 0.511 RESID 74 (K): N 119.432 119.432 119.703 -0.271 RESID 74 (K): HA 3.654 3.654 3.964 -0.310 RESID 74 (K): C 178.462 178.462 178.841 -0.379 RESID 74 (K): CA 60.690 60.690 60.498 0.192 RESID 74 (K): CB 32.548 32.548 32.303 0.245 RESID 74 (K): H 8.848 8.848 8.305 0.543 RESID 75 (D): N 118.658 118.658 119.829 -1.171 RESID 75 (D): HA 4.501 4.501 4.558 -0.057 RESID 75 (D): C 178.569 178.569 178.950 -0.381 RESID 75 (D): CA 57.783 57.783 58.284 -0.501 RESID 75 (D): CB 42.743 42.743 41.005 1.738 RESID 75 (D): H 7.609 7.609 8.258 -0.649 RESID 76 (F): N 120.539 120.539 121.423 -0.884 RESID 76 (F): HA 3.725 3.725 3.931 -0.206 RESID 76 (F): C 178.010 178.010 176.719 1.291 RESID 76 (F): CA 61.315 61.315 60.460 0.855 RESID 76 (F): CB 38.857 38.857 38.766 0.091 RESID 76 (F): H 8.659 8.659 8.095 0.564 RESID 77 (C): N 116.419 116.419 116.346 0.073 RESID 77 (C): HA 3.640 3.640 3.780 -0.140 RESID 77 (C): C 176.347 176.347 176.596 -0.249 RESID 77 (C): CA 62.983 62.983 62.944 0.039 RESID 77 (C): CB 27.143 27.143 27.748 -0.605 RESID 77 (C): H 8.053 8.053 7.897 0.156 RESID 78 (E): N 117.773 117.773 118.049 -0.276 RESID 78 (E): HA 3.957 3.957 4.274 -0.317 RESID 78 (E): C 177.422 177.422 177.513 -0.091 RESID 78 (E): CA 57.701 57.701 58.000 -0.299 RESID 78 (E): CB 29.750 29.750 29.516 0.234 RESID 78 (E): H 7.814 7.814 7.969 -0.155 RESID 79 (H): N 115.747 115.747 117.630 -1.883 RESID 79 (H): HA 4.590 4.590 4.572 0.018 RESID 79 (H): C 175.733 175.733 175.645 0.088 RESID 79 (H): CA 56.459 56.459 56.901 -0.443 RESID 79 (H): CB 29.600 29.600 30.727 -1.127 RESID 79 (H): H 7.909 7.909 7.886 0.023 RESID 80 (G): N 109.277 109.277 107.774 1.503 RESID 80 (G): C 174.300 174.300 173.977 0.323 RESID 80 (G): CA 45.909 45.909 44.606 1.303 RESID 80 (G): H 8.060 8.060 7.533 0.527 RESID 81 (T): N 113.584 113.584 114.159 -0.575 RESID 81 (T): HA 4.180 4.180 3.447 0.733 RESID 81 (T): C 174.914 174.914 175.736 -0.822 RESID 81 (T): CA 62.177 62.177 62.275 -0.098 RESID 81 (T): CB 69.656 69.656 68.559 1.097 RESID 81 (T): H 7.858 7.858 7.390 0.468 RESID 82 (K): N 123.391 123.391 128.745 -5.354 RESID 82 (K): HA 4.276 4.276 4.258 0.018 RESID 82 (K): C 176.807 176.807 177.001 -0.194 RESID 82 (K): CA 56.227 56.227 57.068 -0.841 RESID 82 (K): CB 32.698 32.698 31.870 0.828 RESID 82 (K): H 8.304 8.304 8.886 -0.582 RESID 83 (S): N 116.632 116.632 115.695 0.937 RESID 83 (S): HA 4.269 4.269 4.293 -0.024 RESID 83 (S): C 175.136 175.136 175.495 -0.359 RESID 83 (S): CA 58.670 58.670 59.857 -1.187 RESID 83 (S): CB 63.774 63.774 63.669 0.105 RESID 83 (S): H 8.253 8.253 7.480 0.773 RESID 84 (G): N 110.588 110.588 108.252 2.336 RESID 84 (G): C 174.163 174.163 175.024 -0.861 RESID 84 (G): CA 45.363 45.363 45.222 0.141 RESID 84 (G): H 8.305 8.305 7.584 0.721 RESID 85 (L): N 120.752 120.752 120.448 0.304 RESID 85 (L): HA 4.208 4.208 4.125 0.083 RESID 85 (L): C 177.217 177.217 177.038 0.179 RESID 85 (L): CA 55.190 55.190 56.129 -0.939 RESID 85 (L): CB 42.306 42.306 41.952 0.354 RESID 85 (L): H 7.957 7.957 7.794 0.163 RESID 86 (N): N 118.981 118.981 117.532 1.449 RESID 86 (N): HA 4.563 4.563 4.747 -0.184 RESID 86 (N): C 174.982 174.982 173.989 0.993 RESID 86 (N): CA 53.333 53.333 52.618 0.715 RESID 86 (N): CB 38.594 38.594 39.189 -0.595 RESID 86 (N): H 8.388 8.388 7.830 0.558 RESID 87 (Q): N 120.769 120.769 125.139 -4.370 RESID 87 (Q): HA 4.249 4.249 4.430 -0.181 RESID 87 (Q): C 175.323 175.323 175.746 -0.423 RESID 87 (Q): CA 55.626 55.626 55.251 0.375 RESID 87 (Q): CB 29.695 29.695 28.727 0.967 RESID 87 (Q): H 8.248 8.248 8.587 -0.339 N HA C CA CB H RESID 3 (D): -1.699 -0.056 -1.174 -1.045 -0.546 0.003 RESID 4 (S): -1.479 0.113 -1.149 -3.027 0.659 -0.578 RESID 5 (D): 1.728 -0.011 -0.628 -1.441 0.869 -0.354 RESID 6 (K): 1.498 0.029 -1.582 -2.051 0.548 0.294 RESID 7 (E): 4.147 -0.238 -1.601 -0.942 -0.262 0.499 RESID 8 (K): 1.694 -0.232 0.939 0.856 1.822 0.499 RESID 9 (E): 3.248 -0.102 -1.238 0.764 0.092 0.895 RESID 10 (N): 5.351 -0.247 -0.615 1.083 2.535 -0.421 RESID 11 (G): 2.024 ----- 0.159 -0.101 ----- -0.534 RESID 12 (K): -5.351 -0.198 1.550 0.485 0.770 0.284 RESID 13 (M): -2.159 -0.393 0.727 1.543 -2.018 0.384 RESID 14 (G): 0.055 ----- -0.164 -0.484 ----- -0.946 RESID 15 (C): -0.003 -0.343 -1.172 1.753 1.368 -0.416 RESID 16 (W): -8.704 -0.229 1.574 1.358 -0.501 -1.079 RESID 17 (S): 7.015 -0.209 -1.057 0.760 -0.909 0.658 RESID 18 (I): -2.055 -0.142 -0.270 0.500 0.345 0.181 RESID 19 (E): 0.126 -0.094 0.206 1.085 -0.602 -0.014 RESID 20 (H): 1.492 -0.154 0.134 0.994 2.081 -0.061 RESID 21 (V): -0.073 -0.254 ----- 0.352 -0.013 -0.036 RESID 22 (E): 0.081 -0.287 0.429 1.062 0.588 0.631 RESID 23 (Q): -1.189 -0.418 0.287 0.838 -0.231 -0.241 RESID 24 (Y): -3.967 -0.079 1.715 1.605 0.787 0.185 RESID 25 (L): 1.562 0.423 1.169 1.070 -0.625 0.895 RESID 26 (G): 0.683 ----- 0.181 0.028 ----- 0.521 RESID 27 (T): 0.435 -0.070 2.593 1.778 0.971 -0.030 RESID 28 (D): 0.556 -0.266 -0.518 0.159 -0.481 0.087 RESID 29 (E): -2.190 -0.341 0.852 -0.457 -0.498 -0.279 RESID 30 (L): -1.465 -0.507 ----- 1.074 -2.183 -0.687 RESID 31 (P): ----- -0.469 -0.087 -0.115 -0.195 ----- RESID 32 (K): -0.979 -0.146 0.258 0.208 0.767 0.308 RESID 33 (N): -5.139 -0.356 0.138 -0.415 0.403 0.646 RESID 34 (D): -0.060 -0.130 0.222 0.340 -1.196 -0.849 RESID 35 (L): 0.423 -0.053 -0.438 -0.600 0.600 -0.891 RESID 36 (I): 0.059 -0.375 -0.992 1.070 0.696 -0.008 RESID 37 (T): -1.681 -0.002 -0.530 -0.578 -0.090 -0.217 RESID 38 (Y): -2.664 -0.222 1.209 0.522 0.308 -0.513 RESID 39 (L): 0.552 -0.247 -0.835 -0.474 -0.282 -0.191 RESID 40 (Q): 0.372 -0.162 0.595 1.166 -0.340 0.508 RESID 41 (K): -3.652 -0.130 -0.273 -0.661 0.553 -0.031 RESID 42 (N): -1.578 -0.015 -0.956 0.385 1.384 -0.759 RESID 43 (A): 0.638 0.326 -0.193 0.118 2.784 0.833 RESID 44 (D): -2.325 0.039 -1.757 -1.357 0.830 -0.034 RESID 45 (A): -3.714 -0.107 0.933 0.756 0.094 -0.112 RESID 46 (A): -1.061 -0.220 0.993 0.584 -0.221 -0.108 RESID 47 (F): 4.121 0.078 0.459 -0.013 -0.294 0.324 RESID 48 (L): 0.352 -0.323 0.149 0.717 -0.012 0.682 RESID 49 (R): 0.684 -0.141 2.816 1.128 -0.306 0.311 RESID 50 (H): 3.550 -0.427 0.861 1.285 -0.396 0.419 RESID 51 (W): -2.285 -0.513 -1.919 -0.274 -1.167 -0.002 RESID 52 (K): 1.115 -0.034 -0.675 0.116 -1.221 -0.506 RESID 53 (L): 0.945 0.115 -1.540 -2.397 1.662 0.465 RESID 54 (T): -4.986 0.159 -1.723 -2.802 0.796 -0.475 RESID 55 (G): 0.224 ----- -0.100 -0.480 ----- 0.766 RESID 56 (T): -4.433 -0.050 ----- -0.253 -0.144 0.157 RESID 57 (N): ----- -0.358 ----- 0.750 -0.472 ----- RESID 58 (K): -2.119 -0.239 -0.345 -0.240 0.424 0.434 RESID 59 (S): 0.347 -0.203 -0.459 -0.042 -0.032 0.010 RESID 60 (I): 0.257 0.026 0.360 -0.768 0.436 0.535 RESID 61 (R): -1.035 -0.301 -0.269 0.727 0.266 -0.090 RESID 62 (K): -2.242 -0.128 0.037 -0.669 0.109 -0.440 RESID 63 (N): -0.770 0.056 -1.239 -0.780 0.967 -0.149 RESID 64 (R): -0.870 0.502 -0.222 -2.808 1.313 -0.068 RESID 65 (N): -0.248 -0.138 ----- -1.992 -0.665 0.143 RESID 66 (C): ----- -0.238 -0.319 1.883 -0.679 ----- RESID 67 (S): 0.034 ----- 0.612 ----- -0.310 -0.194 RESID 68 (Q): 3.063 -0.106 0.212 0.269 -0.155 0.432 RESID 69 (L): -0.335 -0.119 -0.519 0.089 0.257 0.157 RESID 70 (I): 0.431 -0.320 -0.619 0.528 0.250 0.092 RESID 71 (A): 0.109 -0.107 1.090 0.124 -0.271 -0.279 RESID 72 (A): 0.200 -0.956 -0.025 -0.476 -0.548 -0.394 RESID 73 (Y): 0.105 -0.244 -0.390 0.697 0.327 0.511 RESID 74 (K): -0.271 -0.310 -0.379 0.192 0.245 0.543 RESID 75 (D): -1.171 -0.057 -0.381 -0.501 1.738 -0.649 RESID 76 (F): -0.884 -0.206 1.291 0.855 0.091 0.564 RESID 77 (C): 0.073 -0.140 -0.249 0.039 -0.605 0.156 RESID 78 (E): -0.276 -0.317 -0.091 -0.299 0.234 -0.155 RESID 79 (H): -1.883 0.018 0.088 -0.443 -1.127 0.023 RESID 80 (G): 1.503 ----- 0.323 1.303 ----- 0.527 RESID 81 (T): -0.575 0.733 -0.822 -0.098 1.097 0.468 RESID 82 (K): -5.354 0.018 -0.194 -0.841 0.828 -0.582 RESID 83 (S): 0.937 -0.024 -0.359 -1.187 0.105 0.773 RESID 84 (G): 2.336 ----- -0.861 0.141 ----- 0.721 RESID 85 (L): 0.304 0.083 0.179 -0.939 0.354 0.163 RESID 86 (N): 1.449 -0.184 0.993 0.715 -0.595 0.558 RESID 87 (Q): -4.370 -0.181 -0.423 0.375 0.967 -0.339 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 83 Average Difference: 0.424 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 91 Average Difference: 0.094 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 81 Average Difference: 0.051 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 85 Average Difference: -0.049 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 80 Average Difference: -0.199 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 83 Average Difference: -0.053 +/- 0.471 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 127.181 -5.067 RESID 2 (K): HA 4.229 4.229 4.382 -0.153 RESID 2 (K): C 176.466 176.466 176.687 -0.221 RESID 2 (K): CA 56.363 56.363 56.119 0.244 RESID 2 (K): CB 33.080 33.080 32.300 0.780 RESID 2 (K): H 8.503 8.503 8.608 -0.105 RESID 3 (D): N 121.910 121.910 121.947 -0.037 RESID 3 (D): HA 4.447 4.447 4.473 -0.026 RESID 3 (D): C 176.534 176.534 176.433 0.101 RESID 3 (D): CA 54.971 54.971 55.490 -0.519 RESID 3 (D): CB 40.832 40.832 40.870 -0.038 RESID 3 (D): H 8.282 8.282 8.301 -0.019 RESID 4 (S): N 115.202 115.202 115.426 -0.224 RESID 4 (S): HA 4.271 4.271 4.584 -0.313 RESID 4 (S): C 174.641 174.641 174.788 -0.147 RESID 4 (S): CA 58.820 58.820 57.964 0.856 RESID 4 (S): CB 63.542 63.542 62.547 0.995 RESID 4 (S): H 8.122 8.122 8.266 -0.144 RESID 5 (D): N 122.233 122.233 119.827 2.406 RESID 5 (D): HA 4.488 4.488 4.317 0.171 RESID 5 (D): C 176.466 176.466 176.625 -0.159 RESID 5 (D): CA 54.862 54.862 56.695 -1.833 RESID 5 (D): CB 40.777 40.777 40.357 0.420 RESID 5 (D): H 8.214 8.214 7.787 0.427 RESID 6 (K): N 120.565 120.565 119.767 0.798 RESID 6 (K): HA 4.147 4.147 4.062 0.085 RESID 6 (K): C 176.867 176.867 179.089 -2.222 RESID 6 (K): CA 56.538 56.538 58.320 -1.782 RESID 6 (K): CB 33.002 33.002 32.377 0.625 RESID 6 (K): H 7.948 7.948 8.382 -0.434 RESID 7 (E): N 121.169 121.169 115.643 5.526 RESID 7 (E): HA 4.119 4.119 4.179 -0.060 RESID 7 (E): C 176.415 176.415 177.133 -0.718 RESID 7 (E): CA 56.647 56.647 58.426 -1.779 RESID 7 (E): CB 29.992 29.992 29.380 0.612 RESID 7 (E): H 8.221 8.221 8.196 0.025 RESID 8 (K): N 121.501 121.501 119.385 2.116 RESID 8 (K): HA 4.186 4.186 4.460 -0.274 RESID 8 (K): C 176.560 176.560 175.224 1.336 RESID 8 (K): CA 56.238 56.238 55.204 1.034 RESID 8 (K): CB 33.082 33.082 32.955 0.127 RESID 8 (K): H 8.075 8.075 7.413 0.662 RESID 9 (E): N 121.688 121.688 119.754 1.934 RESID 9 (E): HA 4.146 4.146 4.248 -0.102 RESID 9 (E): C 175.306 175.306 175.585 -0.279 RESID 9 (E): CA 56.554 56.554 56.693 -0.139 RESID 9 (E): CB 30.623 30.623 30.222 0.401 RESID 9 (E): H 8.283 8.283 8.017 0.266 RESID 10 (N): N 124.685 124.685 121.932 2.753 RESID 10 (N): HA 4.337 4.337 4.711 -0.374 RESID 10 (N): C 176.279 176.279 176.043 0.236 RESID 10 (N): CA 54.753 54.753 52.798 1.955 RESID 10 (N): CB 40.723 40.723 39.243 1.480 RESID 10 (N): H 7.949 7.949 8.324 -0.375 RESID 11 (G): N 114.180 114.180 112.594 1.586 RESID 11 (G): C 174.419 174.419 173.463 0.956 RESID 11 (G): CA 45.527 45.527 44.980 0.547 RESID 11 (G): H 8.212 8.212 8.728 -0.516 RESID 12 (K): N 120.650 120.650 120.815 -0.165 RESID 12 (K): HA 4.186 4.186 4.315 -0.129 RESID 12 (K): C 176.406 176.406 175.920 0.486 RESID 12 (K): CA 56.265 56.265 56.333 -0.068 RESID 12 (K): CB 33.002 33.002 32.592 0.410 RESID 12 (K): H 8.191 8.191 7.951 0.240 RESID 13 (M): N 120.939 120.939 122.108 -1.169 RESID 13 (M): HA 4.296 4.296 4.585 -0.289 RESID 13 (M): C 176.355 176.355 175.735 0.620 RESID 13 (M): CA 55.176 55.176 54.883 0.293 RESID 13 (M): CB 32.875 32.875 33.408 -0.533 RESID 13 (M): H 8.201 8.201 8.437 -0.236 RESID 14 (G): N 109.158 109.158 107.092 2.066 RESID 14 (G): C 173.088 173.088 173.466 -0.378 RESID 14 (G): CA 44.885 44.885 44.489 0.396 RESID 14 (G): H 7.737 7.737 8.508 -0.771 RESID 15 (C): N 116.564 116.564 119.737 -3.173 RESID 15 (C): HA 3.886 3.886 4.194 -0.308 RESID 15 (C): C 173.720 173.720 174.705 -0.985 RESID 15 (C): CA 57.742 57.742 57.485 0.257 RESID 15 (C): CB 27.361 27.361 24.822 2.539 RESID 15 (C): H 6.996 6.996 7.683 -0.687 RESID 16 (W): N 118.113 118.113 127.314 -9.201 RESID 16 (W): HA 4.539 4.539 4.756 -0.217 RESID 16 (W): C 177.733 177.733 175.810 1.923 RESID 16 (W): CA 57.032 57.032 55.801 1.231 RESID 16 (W): CB 30.282 30.282 30.579 -0.297 RESID 16 (W): H 6.691 6.691 7.619 -0.928 RESID 17 (S): N 121.782 121.782 114.935 6.847 RESID 17 (S): HA 4.590 4.590 4.781 -0.191 RESID 17 (S): C 175.037 175.037 175.974 -0.937 RESID 17 (S): CA 57.892 57.892 57.465 0.427 RESID 17 (S): CB 64.225 64.225 65.154 -0.930 RESID 17 (S): H 9.164 9.164 8.656 0.508 RESID 18 (I): N 122.378 122.378 125.065 -2.687 RESID 18 (I): HA 3.770 3.770 3.984 -0.214 RESID 18 (I): C 177.541 177.541 177.982 -0.441 RESID 18 (I): CA 65.208 65.208 64.408 0.800 RESID 18 (I): CB 37.488 37.488 36.944 0.543 RESID 18 (I): H 9.017 9.017 8.934 0.083 RESID 19 (E): N 118.734 118.734 118.975 -0.241 RESID 19 (E): HA 4.051 4.051 4.120 -0.069 RESID 19 (E): C 178.923 178.923 178.776 0.147 RESID 19 (E): CA 60.065 60.065 59.316 0.749 RESID 19 (E): CB 28.540 28.540 29.133 -0.593 RESID 19 (E): H 8.838 8.838 8.871 -0.033 RESID 20 (H): N 121.433 121.433 119.229 2.204 RESID 20 (H): HA 4.091 4.091 4.375 -0.284 RESID 20 (H): C 177.234 177.234 177.259 -0.025 RESID 20 (H): CA 60.471 60.471 59.613 0.858 RESID 20 (H): CB 31.538 31.538 29.373 2.165 RESID 20 (H): H 8.073 8.073 8.093 -0.020 RESID 21 (V): N 118.624 118.624 119.305 -0.681 RESID 21 (V): HA 3.004 3.004 3.196 -0.192 RESID 21 (V): CA 66.640 66.640 66.847 -0.207 RESID 21 (V): CB 31.183 31.183 31.532 -0.349 RESID 21 (V): H 7.716 7.716 7.880 -0.164 RESID 22 (E): N 116.998 116.998 117.465 -0.467 RESID 22 (E): HA 3.626 3.626 3.946 -0.320 RESID 22 (E): C 178.718 178.718 178.836 -0.118 RESID 22 (E): CA 59.884 59.884 58.861 1.023 RESID 22 (E): CB 29.859 29.859 29.280 0.579 RESID 22 (E): H 8.585 8.585 7.928 0.657 RESID 23 (Q): N 115.542 115.542 117.273 -1.731 RESID 23 (Q): HA 3.722 3.722 4.145 -0.423 RESID 23 (Q): C 177.763 177.763 177.591 0.172 RESID 23 (Q): CA 57.878 57.878 57.205 0.673 RESID 23 (Q): CB 29.012 29.012 29.107 -0.095 RESID 23 (Q): H 7.515 7.515 8.002 -0.487 RESID 24 (Y): N 112.086 112.086 116.210 -4.124 RESID 24 (Y): HA 4.406 4.406 4.439 -0.033 RESID 24 (Y): C 176.897 176.897 175.533 1.364 RESID 24 (Y): CA 58.520 58.520 57.461 1.059 RESID 24 (Y): CB 39.767 39.767 38.639 1.128 RESID 24 (Y): H 7.797 7.797 7.592 0.205 RESID 25 (L): N 124.285 124.285 121.410 2.875 RESID 25 (L): HA 4.426 4.426 4.041 0.385 RESID 25 (L): C 178.206 178.206 177.881 0.325 RESID 25 (L): CA 57.223 57.223 56.301 0.922 RESID 25 (L): CB 40.655 40.655 41.319 -0.664 RESID 25 (L): H 8.611 8.611 7.587 1.024 RESID 26 (G): N 112.197 112.197 112.143 0.054 RESID 26 (G): C 174.078 174.078 174.399 -0.321 RESID 26 (G): CA 44.967 44.967 44.619 0.348 RESID 26 (G): H 8.927 8.927 8.438 0.489 RESID 27 (T): N 111.235 111.235 113.005 -1.770 RESID 27 (T): HA 4.679 4.679 4.479 0.200 RESID 27 (T): C 176.040 176.040 174.308 1.732 RESID 27 (T): CA 60.635 60.635 60.659 -0.024 RESID 27 (T): CB 72.509 72.509 70.762 1.747 RESID 27 (T): H 7.642 7.642 7.584 0.058 RESID 28 (D): N 119.211 119.211 117.985 1.226 RESID 28 (D): HA 4.180 4.180 4.477 -0.297 RESID 28 (D): C 177.080 177.080 177.343 -0.263 RESID 28 (D): CA 56.882 56.882 55.814 1.068 RESID 28 (D): CB 40.286 40.286 40.871 -0.585 RESID 28 (D): H 8.746 8.746 8.668 0.078 RESID 29 (E): N 116.206 116.206 118.162 -1.956 RESID 29 (E): HA 3.907 3.907 4.252 -0.345 RESID 29 (E): C 176.859 176.859 176.492 0.367 RESID 29 (E): CA 57.059 57.059 57.395 -0.336 RESID 29 (E): CB 30.048 30.048 30.528 -0.480 RESID 29 (E): H 7.549 7.549 7.703 -0.154 RESID 30 (L): N 117.943 117.943 119.507 -1.564 RESID 30 (L): HA 4.204 4.204 4.678 -0.474 RESID 30 (L): CA 53.214 53.214 52.124 1.090 RESID 30 (L): CB 41.569 41.569 42.781 -1.212 RESID 30 (L): H 6.896 6.896 7.411 -0.515 RESID 31 (P): HA 4.235 4.235 4.599 -0.364 RESID 31 (P): C 177.690 177.690 178.078 -0.388 RESID 31 (P): CA 62.587 62.587 62.437 0.150 RESID 31 (P): CB 32.234 32.234 32.564 -0.330 RESID 32 (K): N 122.003 122.003 122.988 -0.985 RESID 32 (K): HA 3.661 3.661 3.776 -0.115 RESID 32 (K): C 178.650 178.650 178.760 -0.110 RESID 32 (K): CA 60.799 60.799 60.905 -0.106 RESID 32 (K): CB 32.930 32.930 32.145 0.785 RESID 32 (K): H 9.005 9.005 8.621 0.384 RESID 33 (N): N 112.554 112.554 117.214 -4.660 RESID 33 (N): HA 4.296 4.296 4.645 -0.349 RESID 33 (N): C 177.166 177.166 177.358 -0.192 RESID 33 (N): CA 56.227 56.227 56.890 -0.663 RESID 33 (N): CB 38.375 38.375 38.188 0.187 RESID 33 (N): H 9.009 9.009 8.521 0.488 RESID 34 (D): N 119.628 119.628 120.025 -0.397 RESID 34 (D): HA 4.337 4.337 4.497 -0.160 RESID 34 (D): C 178.735 178.735 178.549 0.186 RESID 34 (D): CA 57.332 57.332 57.422 -0.090 RESID 34 (D): CB 39.645 39.645 40.927 -1.282 RESID 34 (D): H 7.336 7.336 7.544 -0.208 RESID 35 (L): N 121.739 121.739 122.144 -0.405 RESID 35 (L): HA 4.160 4.160 4.237 -0.077 RESID 35 (L): C 177.967 177.967 178.273 -0.306 RESID 35 (L): CA 57.701 57.701 58.101 -0.400 RESID 35 (L): CB 42.251 42.251 41.814 0.437 RESID 35 (L): H 6.746 6.746 7.494 -0.748 RESID 36 (I): N 118.743 118.743 118.087 0.656 RESID 36 (I): HA 3.278 3.278 3.602 -0.324 RESID 36 (I): C 177.319 177.319 178.096 -0.777 RESID 36 (I): CA 66.640 66.640 65.596 1.044 RESID 36 (I): CB 38.389 38.389 37.491 0.898 RESID 36 (I): H 8.091 8.091 8.065 0.026 RESID 37 (T): N 114.997 114.997 116.713 -1.716 RESID 37 (T): HA 3.996 3.996 4.169 -0.173 RESID 37 (T): C 175.733 175.733 176.286 -0.553 RESID 37 (T): CA 66.558 66.558 67.503 -0.945 RESID 37 (T): CB 68.769 68.769 68.529 0.240 RESID 37 (T): H 8.255 8.255 8.122 0.133 RESID 38 (Y): N 120.803 120.803 123.217 -2.414 RESID 38 (Y): HA 3.948 3.948 4.153 -0.205 RESID 38 (Y): C 178.752 178.752 177.238 1.514 RESID 38 (Y): CA 62.614 62.614 62.036 0.577 RESID 38 (Y): CB 38.703 38.703 38.370 0.333 RESID 38 (Y): H 7.643 7.643 8.134 -0.491 RESID 39 (L): N 119.424 119.424 118.619 0.805 RESID 39 (L): HA 3.449 3.449 3.584 -0.135 RESID 39 (L): C 178.172 178.172 179.041 -0.869 RESID 39 (L): CA 58.015 58.015 58.785 -0.770 RESID 39 (L): CB 41.351 41.351 41.675 -0.324 RESID 39 (L): H 8.163 8.163 8.303 -0.140 RESID 40 (Q): N 116.368 116.368 116.471 -0.103 RESID 40 (Q): HA 3.955 3.955 4.095 -0.140 RESID 40 (Q): C 178.087 178.087 177.456 0.631 RESID 40 (Q): CA 59.284 59.284 58.131 1.153 RESID 40 (Q): CB 28.167 28.167 28.564 -0.397 RESID 40 (Q): H 8.608 8.608 8.040 0.568 RESID 41 (K): N 115.406 115.406 119.061 -3.655 RESID 41 (K): HA 4.091 4.091 4.202 -0.111 RESID 41 (K): C 177.524 177.524 178.071 -0.547 RESID 41 (K): CA 57.551 57.551 58.529 -0.978 RESID 41 (K): CB 33.230 33.230 32.607 0.623 RESID 41 (K): H 7.745 7.745 7.751 -0.006 RESID 42 (N): N 113.618 113.618 115.741 -2.123 RESID 42 (N): HA 4.638 4.638 4.610 0.028 RESID 42 (N): C 173.805 173.805 174.951 -1.146 RESID 42 (N): CA 54.753 54.753 54.964 -0.211 RESID 42 (N): CB 41.542 41.542 39.809 1.733 RESID 42 (N): H 7.093 7.093 7.891 -0.798 RESID 43 (A): N 123.067 123.067 122.761 0.306 RESID 43 (A): HA 4.584 4.584 4.386 0.198 RESID 43 (A): C 175.698 175.698 176.111 -0.413 RESID 43 (A): CA 51.095 51.095 51.770 -0.675 RESID 43 (A): CB 21.834 21.834 19.334 2.500 RESID 43 (A): H 8.173 8.173 7.457 0.716 RESID 44 (D): N 117.619 117.619 120.811 -3.192 RESID 44 (D): HA 4.570 4.570 4.552 0.018 RESID 44 (D): C 175.954 175.954 177.749 -1.795 RESID 44 (D): CA 52.788 52.788 54.211 -1.423 RESID 44 (D): CB 42.415 42.415 41.975 0.440 RESID 44 (D): H 8.144 8.144 8.250 -0.106 RESID 45 (A): N 121.671 121.671 125.365 -3.694 RESID 45 (A): HA 3.968 3.968 4.059 -0.091 RESID 45 (A): C 180.168 180.168 179.305 0.863 RESID 45 (A): CA 55.799 55.799 55.147 0.652 RESID 45 (A): CB 18.504 18.504 18.522 -0.018 RESID 45 (A): H 8.438 8.438 8.586 -0.148 RESID 46 (A): N 120.241 120.241 121.469 -1.228 RESID 46 (A): HA 3.961 3.961 4.180 -0.219 RESID 46 (A): C 180.526 180.526 179.612 0.914 RESID 46 (A): CA 55.299 55.299 54.712 0.587 RESID 46 (A): CB 17.903 17.903 18.136 -0.233 RESID 46 (A): H 8.331 8.331 8.314 0.017 RESID 47 (F): N 122.948 122.948 119.122 3.826 RESID 47 (F): HA 4.290 4.290 4.190 0.100 RESID 47 (F): C 177.558 177.558 177.099 0.459 RESID 47 (F): CA 61.741 61.741 61.851 -0.110 RESID 47 (F): CB 39.194 39.194 39.461 -0.267 RESID 47 (F): H 8.123 8.123 8.040 0.083 RESID 48 (L): N 118.692 118.692 118.305 0.387 RESID 48 (L): HA 3.914 3.914 4.216 -0.302 RESID 48 (L): C 179.435 179.435 179.277 0.158 RESID 48 (L): CA 57.974 57.974 57.249 0.725 RESID 48 (L): CB 40.840 40.840 40.816 0.024 RESID 48 (L): H 8.280 8.280 7.644 0.636 RESID 49 (R): N 117.807 117.807 118.127 -0.320 RESID 49 (R): HA 3.934 3.934 4.090 -0.156 RESID 49 (R): C 180.015 180.015 178.496 1.519 RESID 49 (R): CA 59.502 59.502 59.062 0.440 RESID 49 (R): CB 29.798 29.798 29.860 -0.062 RESID 49 (R): H 8.229 8.229 8.168 0.061 RESID 50 (H): N 121.126 121.126 121.367 -0.241 RESID 50 (H): HA 3.886 3.886 4.168 -0.282 RESID 50 (H): C 176.944 176.944 176.874 0.070 RESID 50 (H): CA 59.666 59.666 59.730 -0.064 RESID 50 (H): CB 29.968 29.968 30.051 -0.083 RESID 50 (H): H 8.101 8.101 7.844 0.257 RESID 51 (W): N 114.844 114.844 117.839 -2.995 RESID 51 (W): HA 4.105 4.105 4.667 -0.562 RESID 51 (W): C 173.481 173.481 175.796 -2.315 RESID 51 (W): CA 57.046 57.046 57.651 -0.605 RESID 51 (W): CB 29.095 29.095 29.609 -0.514 RESID 51 (W): H 7.653 7.653 7.952 -0.299 RESID 52 (K): N 115.576 115.576 114.861 0.715 RESID 52 (K): HA 3.952 3.952 3.900 0.052 RESID 52 (K): C 176.108 176.108 176.515 -0.407 RESID 52 (K): CA 57.223 57.223 57.488 -0.265 RESID 52 (K): CB 28.071 28.071 29.143 -1.072 RESID 52 (K): H 7.511 7.511 8.112 -0.601 RESID 53 (L): N 118.190 118.190 116.969 1.221 RESID 53 (L): HA 4.542 4.542 4.495 0.047 RESID 53 (L): C 175.801 175.801 177.270 -1.469 RESID 53 (L): CA 52.774 52.774 55.084 -2.310 RESID 53 (L): CB 42.784 42.784 41.203 1.581 RESID 53 (L): H 8.737 8.737 8.310 0.427 RESID 54 (T): N 108.341 108.341 113.085 -4.744 RESID 54 (T): HA 4.372 4.372 4.345 0.027 RESID 54 (T): C 174.146 174.146 175.826 -1.680 RESID 54 (T): CA 60.772 60.772 62.919 -2.147 RESID 54 (T): CB 69.970 69.970 69.230 0.740 RESID 54 (T): H 7.110 7.110 7.651 -0.541 RESID 55 (G): N 109.311 109.311 109.571 -0.260 RESID 55 (G): C 173.583 173.583 174.012 -0.429 RESID 55 (G): CA 43.985 43.985 44.504 -0.519 RESID 55 (G): H 8.299 8.299 7.784 0.515 RESID 56 (T): N 109.652 109.652 115.808 -6.156 RESID 56 (T): HA 4.222 4.222 4.273 -0.051 RESID 56 (T): CA 61.195 61.195 61.753 -0.558 RESID 56 (T): CB 70.257 70.257 69.828 0.429 RESID 56 (T): H 8.153 8.153 8.030 0.123 RESID 57 (N): HA 4.064 4.064 4.444 -0.380 RESID 57 (N): CA 56.882 56.882 55.908 0.973 RESID 57 (N): CB 37.993 37.993 38.545 -0.553 RESID 58 (K): N 118.130 118.130 120.458 -2.328 RESID 58 (K): HA 3.777 3.777 3.978 -0.201 RESID 58 (K): C 178.377 178.377 178.651 -0.274 RESID 58 (K): CA 59.502 59.502 60.188 -0.686 RESID 58 (K): CB 32.425 32.425 32.268 0.157 RESID 58 (K): H 8.315 8.315 7.603 0.712 RESID 59 (S): N 115.440 115.440 114.137 1.303 RESID 59 (S): HA 4.071 4.071 4.290 -0.219 RESID 59 (S): C 176.586 176.586 176.849 -0.263 RESID 59 (S): CA 60.922 60.922 61.097 -0.175 RESID 59 (S): CB 62.942 62.942 62.833 0.109 RESID 59 (S): H 7.742 7.742 7.736 0.006 RESID 60 (I): N 123.459 123.459 122.162 1.297 RESID 60 (I): HA 3.772 3.772 3.787 -0.015 RESID 60 (I): C 177.567 177.567 177.749 -0.182 RESID 60 (I): CA 64.751 64.751 65.104 -0.353 RESID 60 (I): CB 38.355 38.355 37.987 0.368 RESID 60 (I): H 8.052 8.052 7.375 0.677 RESID 61 (R): N 116.845 116.845 119.613 -2.768 RESID 61 (R): HA 3.751 3.751 3.960 -0.209 RESID 61 (R): C 177.336 177.336 177.784 -0.448 RESID 61 (R): CA 59.489 59.489 59.522 -0.033 RESID 61 (R): CB 30.002 30.002 29.671 0.331 RESID 61 (R): H 8.151 8.151 8.475 -0.324 RESID 62 (K): N 116.070 116.070 118.178 -2.108 RESID 62 (K): HA 4.098 4.098 4.069 0.029 RESID 62 (K): C 177.592 177.592 178.057 -0.465 RESID 62 (K): CA 57.537 57.537 59.346 -1.809 RESID 62 (K): CB 32.862 32.862 32.479 0.383 RESID 62 (K): H 7.322 7.322 7.760 -0.438 RESID 63 (N): N 115.627 115.627 115.158 0.469 RESID 63 (N): HA 4.686 4.686 4.715 -0.029 RESID 63 (N): C 175.101 175.101 176.182 -1.081 RESID 63 (N): CA 53.989 53.989 54.301 -0.312 RESID 63 (N): CB 40.231 40.231 39.502 0.729 RESID 63 (N): H 7.837 7.837 7.877 -0.040 RESID 64 (R): N 119.833 119.833 122.096 -2.263 RESID 64 (R): HA 4.871 4.871 4.337 0.534 RESID 64 (R): C 175.046 175.046 175.138 -0.092 RESID 64 (R): CA 53.637 53.637 55.544 -1.907 RESID 64 (R): CB 31.749 31.749 30.063 1.686 RESID 64 (R): H 8.001 8.001 7.795 0.206 RESID 65 (N): N 120.471 120.471 122.705 -2.234 RESID 65 (N): HA 4.697 4.697 4.580 0.117 RESID 65 (N): CA 51.310 51.310 54.394 -3.084 RESID 65 (N): CB 39.117 39.117 39.275 -0.158 RESID 65 (N): H 8.537 8.537 8.625 -0.088 RESID 66 (C): HA 3.852 3.852 4.039 -0.187 RESID 66 (C): C 176.023 176.023 176.753 -0.730 RESID 66 (C): CA 64.784 64.784 63.335 1.449 RESID 66 (C): CB 26.788 26.788 27.593 -0.805 RESID 67 (S): N 115.287 115.287 115.170 0.117 RESID 67 (S): C 177.532 177.532 176.659 0.873 RESID 67 (S): CB 62.148 62.148 62.484 -0.337 RESID 67 (S): H 8.319 8.319 8.449 -0.130 RESID 68 (Q): N 123.110 123.110 121.774 1.336 RESID 68 (Q): HA 4.153 4.153 4.273 -0.120 RESID 68 (Q): C 178.701 178.701 178.330 0.371 RESID 68 (Q): CA 58.615 58.615 58.362 0.253 RESID 68 (Q): CB 28.262 28.262 28.244 0.018 RESID 68 (Q): H 8.233 8.233 7.451 0.782 RESID 69 (L): N 119.645 119.645 120.230 -0.585 RESID 69 (L): HA 3.900 3.900 3.945 -0.045 RESID 69 (L): C 178.535 178.535 179.111 -0.576 RESID 69 (L): CA 57.332 57.332 57.898 -0.566 RESID 69 (L): CB 41.965 41.965 41.740 0.225 RESID 69 (L): H 7.721 7.721 7.713 0.008 RESID 70 (I): N 120.437 120.437 119.698 0.739 RESID 70 (I): HA 3.298 3.298 3.562 -0.264 RESID 70 (I): C 177.336 177.336 177.975 -0.639 RESID 70 (I): CA 66.231 66.231 65.648 0.583 RESID 70 (I): CB 37.734 37.734 37.376 0.358 RESID 70 (I): H 8.458 8.458 8.185 0.273 RESID 71 (A): N 121.825 121.825 121.010 0.815 RESID 71 (A): HA 3.879 3.879 3.926 -0.047 RESID 71 (A): C 180.151 180.151 179.169 0.982 RESID 71 (A): CA 55.244 55.244 55.063 0.181 RESID 71 (A): CB 17.849 17.849 17.836 0.013 RESID 71 (A): H 7.632 7.632 7.874 -0.242 RESID 72 (A): N 121.620 121.620 121.858 -0.238 RESID 72 (A): HA 1.924 1.924 2.189 -0.265 RESID 72 (A): C 178.786 178.786 178.770 0.016 RESID 72 (A): CA 53.879 53.879 54.160 -0.281 RESID 72 (A): CB 17.248 17.248 17.961 -0.713 RESID 72 (A): H 7.266 7.266 7.445 -0.179 RESID 73 (Y): N 119.594 119.594 120.001 -0.407 RESID 73 (Y): HA 4.043 4.043 4.269 -0.226 RESID 73 (Y): C 177.677 177.677 177.804 -0.127 RESID 73 (Y): CA 62.928 62.928 62.150 0.778 RESID 73 (Y): CB 38.989 38.989 38.557 0.432 RESID 73 (Y): H 8.393 8.393 7.935 0.458 RESID 74 (K): N 119.432 119.432 119.068 0.364 RESID 74 (K): HA 3.654 3.654 3.954 -0.299 RESID 74 (K): C 178.462 178.462 178.167 0.295 RESID 74 (K): CA 60.690 60.690 60.343 0.347 RESID 74 (K): CB 32.548 32.548 32.325 0.223 RESID 74 (K): H 8.848 8.848 8.319 0.529 RESID 75 (D): N 118.658 118.658 119.377 -0.719 RESID 75 (D): HA 4.501 4.501 4.504 -0.003 RESID 75 (D): C 178.569 178.569 178.749 -0.180 RESID 75 (D): CA 57.783 57.783 57.320 0.463 RESID 75 (D): CB 42.743 42.743 40.896 1.847 RESID 75 (D): H 7.609 7.609 7.917 -0.308 RESID 76 (F): N 120.539 120.539 121.300 -0.761 RESID 76 (F): HA 3.725 3.725 4.072 -0.347 RESID 76 (F): C 178.010 178.010 177.247 0.763 RESID 76 (F): CA 61.315 61.315 60.450 0.865 RESID 76 (F): CB 38.857 38.857 38.832 0.025 RESID 76 (F): H 8.659 8.659 7.832 0.827 RESID 77 (C): N 116.419 116.419 117.815 -1.396 RESID 77 (C): HA 3.640 3.640 3.904 -0.264 RESID 77 (C): C 176.347 176.347 177.076 -0.729 RESID 77 (C): CA 62.983 62.983 62.793 0.190 RESID 77 (C): CB 27.143 27.143 27.617 -0.475 RESID 77 (C): H 8.053 8.053 7.943 0.110 RESID 78 (E): N 117.773 117.773 119.207 -1.434 RESID 78 (E): HA 3.957 3.957 4.082 -0.125 RESID 78 (E): C 177.422 177.422 177.831 -0.409 RESID 78 (E): CA 57.701 57.701 58.932 -1.231 RESID 78 (E): CB 29.750 29.750 28.912 0.838 RESID 78 (E): H 7.814 7.814 7.992 -0.178 RESID 79 (H): N 115.747 115.747 117.169 -1.422 RESID 79 (H): HA 4.590 4.590 4.364 0.226 RESID 79 (H): C 175.733 175.733 176.309 -0.576 RESID 79 (H): CA 56.459 56.459 57.622 -1.163 RESID 79 (H): CB 29.600 29.600 30.976 -1.375 RESID 79 (H): H 7.909 7.909 7.849 0.060 RESID 80 (G): N 109.277 109.277 107.990 1.287 RESID 80 (G): C 174.300 174.300 173.758 0.542 RESID 80 (G): CA 45.909 45.909 44.570 1.339 RESID 80 (G): H 8.060 8.060 7.518 0.542 RESID 81 (T): N 113.584 113.584 114.369 -0.785 RESID 81 (T): HA 4.180 4.180 3.825 0.355 RESID 81 (T): C 174.914 174.914 176.014 -1.100 RESID 81 (T): CA 62.177 62.177 61.978 0.199 RESID 81 (T): CB 69.656 69.656 68.824 0.832 RESID 81 (T): H 7.858 7.858 7.170 0.688 RESID 82 (K): N 123.391 123.391 126.091 -2.700 RESID 82 (K): HA 4.276 4.276 4.026 0.250 RESID 82 (K): C 176.807 176.807 176.721 0.086 RESID 82 (K): CA 56.227 56.227 58.184 -1.957 RESID 82 (K): CB 32.698 32.698 31.414 1.284 RESID 82 (K): H 8.304 8.304 8.747 -0.443 RESID 83 (S): N 116.632 116.632 114.094 2.538 RESID 83 (S): HA 4.269 4.269 4.356 -0.087 RESID 83 (S): C 175.136 175.136 175.450 -0.314 RESID 83 (S): CA 58.670 58.670 59.913 -1.243 RESID 83 (S): CB 63.774 63.774 63.774 -0.000 RESID 83 (S): H 8.253 8.253 7.452 0.801 RESID 84 (G): N 110.588 110.588 109.177 1.411 RESID 84 (G): C 174.163 174.163 173.741 0.422 RESID 84 (G): CA 45.363 45.363 45.151 0.212 RESID 84 (G): H 8.305 8.305 7.840 0.465 RESID 85 (L): N 120.752 120.752 122.255 -1.503 RESID 85 (L): HA 4.208 4.208 4.300 -0.092 RESID 85 (L): C 177.217 177.217 175.228 1.989 RESID 85 (L): CA 55.190 55.190 54.301 0.889 RESID 85 (L): CB 42.306 42.306 41.553 0.753 RESID 85 (L): H 7.957 7.957 7.629 0.328 RESID 86 (N): N 118.981 118.981 121.450 -2.469 RESID 86 (N): HA 4.563 4.563 5.295 -0.732 RESID 86 (N): C 174.982 174.982 174.022 0.960 RESID 86 (N): CA 53.333 53.333 52.532 0.801 RESID 86 (N): CB 38.594 38.594 41.252 -2.659 RESID 86 (N): H 8.388 8.388 8.394 -0.006 RESID 87 (Q): N 120.769 120.769 126.694 -5.925 RESID 87 (Q): HA 4.249 4.249 4.657 -0.408 RESID 87 (Q): C 175.323 175.323 174.763 0.560 RESID 87 (Q): CA 55.626 55.626 55.093 0.533 RESID 87 (Q): CB 29.695 29.695 30.659 -0.964 RESID 87 (Q): H 8.248 8.248 8.531 -0.283 N HA C CA CB H RESID 3 (D): -0.037 -0.026 0.101 -0.519 -0.038 -0.019 RESID 4 (S): -0.224 -0.313 -0.147 0.856 0.995 -0.144 RESID 5 (D): 2.406 0.171 -0.159 -1.833 0.420 0.427 RESID 6 (K): 0.798 0.085 -2.222 -1.782 0.625 -0.434 RESID 7 (E): 5.526 -0.060 -0.718 -1.779 0.612 0.025 RESID 8 (K): 2.116 -0.274 1.336 1.034 0.127 0.662 RESID 9 (E): 1.934 -0.102 -0.279 -0.139 0.401 0.266 RESID 10 (N): 2.753 -0.374 0.236 1.955 1.480 -0.375 RESID 11 (G): 1.586 ----- 0.956 0.547 ----- -0.516 RESID 12 (K): -0.165 -0.129 0.486 -0.068 0.410 0.240 RESID 13 (M): -1.169 -0.289 0.620 0.293 -0.533 -0.236 RESID 14 (G): 2.066 ----- -0.378 0.396 ----- -0.771 RESID 15 (C): -3.173 -0.308 -0.985 0.257 2.539 -0.687 RESID 16 (W): -9.201 -0.217 1.923 1.231 -0.297 -0.928 RESID 17 (S): 6.847 -0.191 -0.937 0.427 -0.930 0.508 RESID 18 (I): -2.687 -0.214 -0.441 0.800 0.543 0.083 RESID 19 (E): -0.241 -0.069 0.147 0.749 -0.593 -0.033 RESID 20 (H): 2.204 -0.284 -0.025 0.858 2.165 -0.020 RESID 21 (V): -0.681 -0.192 ----- -0.207 -0.349 -0.164 RESID 22 (E): -0.467 -0.320 -0.118 1.023 0.579 0.657 RESID 23 (Q): -1.731 -0.423 0.172 0.673 -0.095 -0.487 RESID 24 (Y): -4.124 -0.033 1.364 1.059 1.128 0.205 RESID 25 (L): 2.875 0.385 0.325 0.922 -0.664 1.024 RESID 26 (G): 0.054 ----- -0.321 0.348 ----- 0.489 RESID 27 (T): -1.770 0.200 1.732 -0.024 1.747 0.058 RESID 28 (D): 1.226 -0.297 -0.263 1.068 -0.585 0.078 RESID 29 (E): -1.956 -0.345 0.367 -0.336 -0.480 -0.154 RESID 30 (L): -1.564 -0.474 ----- 1.090 -1.212 -0.515 RESID 31 (P): ----- -0.364 -0.388 0.150 -0.330 ----- RESID 32 (K): -0.985 -0.115 -0.110 -0.106 0.785 0.384 RESID 33 (N): -4.660 -0.349 -0.192 -0.663 0.187 0.488 RESID 34 (D): -0.397 -0.160 0.186 -0.090 -1.282 -0.208 RESID 35 (L): -0.405 -0.077 -0.306 -0.400 0.437 -0.748 RESID 36 (I): 0.656 -0.324 -0.777 1.044 0.898 0.026 RESID 37 (T): -1.716 -0.173 -0.553 -0.945 0.240 0.133 RESID 38 (Y): -2.414 -0.205 1.514 0.577 0.333 -0.491 RESID 39 (L): 0.805 -0.135 -0.869 -0.770 -0.324 -0.140 RESID 40 (Q): -0.103 -0.140 0.631 1.153 -0.397 0.568 RESID 41 (K): -3.655 -0.111 -0.547 -0.978 0.623 -0.006 RESID 42 (N): -2.123 0.028 -1.146 -0.211 1.733 -0.798 RESID 43 (A): 0.306 0.198 -0.413 -0.675 2.500 0.716 RESID 44 (D): -3.192 0.018 -1.795 -1.423 0.440 -0.106 RESID 45 (A): -3.694 -0.091 0.863 0.652 -0.018 -0.148 RESID 46 (A): -1.228 -0.219 0.914 0.587 -0.233 0.017 RESID 47 (F): 3.826 0.100 0.459 -0.110 -0.267 0.083 RESID 48 (L): 0.387 -0.302 0.158 0.725 0.024 0.636 RESID 49 (R): -0.320 -0.156 1.519 0.440 -0.062 0.061 RESID 50 (H): -0.241 -0.282 0.070 -0.064 -0.083 0.257 RESID 51 (W): -2.995 -0.562 -2.315 -0.605 -0.514 -0.299 RESID 52 (K): 0.715 0.052 -0.407 -0.265 -1.072 -0.601 RESID 53 (L): 1.221 0.047 -1.469 -2.310 1.581 0.427 RESID 54 (T): -4.744 0.027 -1.680 -2.147 0.740 -0.541 RESID 55 (G): -0.260 ----- -0.429 -0.519 ----- 0.515 RESID 56 (T): -6.156 -0.051 ----- -0.558 0.429 0.123 RESID 57 (N): ----- -0.380 ----- 0.973 -0.553 ----- RESID 58 (K): -2.328 -0.201 -0.274 -0.686 0.157 0.712 RESID 59 (S): 1.303 -0.219 -0.263 -0.175 0.109 0.006 RESID 60 (I): 1.297 -0.015 -0.182 -0.353 0.368 0.677 RESID 61 (R): -2.768 -0.209 -0.448 -0.033 0.331 -0.324 RESID 62 (K): -2.108 0.029 -0.465 -1.809 0.383 -0.438 RESID 63 (N): 0.469 -0.029 -1.081 -0.312 0.729 -0.040 RESID 64 (R): -2.263 0.534 -0.092 -1.907 1.686 0.206 RESID 65 (N): -2.234 0.117 ----- -3.084 -0.158 -0.088 RESID 66 (C): ----- -0.187 -0.730 1.449 -0.805 ----- RESID 67 (S): 0.117 ----- 0.873 ----- -0.337 -0.130 RESID 68 (Q): 1.336 -0.120 0.371 0.253 0.018 0.782 RESID 69 (L): -0.585 -0.045 -0.576 -0.566 0.225 0.008 RESID 70 (I): 0.739 -0.264 -0.639 0.583 0.358 0.273 RESID 71 (A): 0.815 -0.047 0.982 0.181 0.013 -0.242 RESID 72 (A): -0.238 -0.265 0.016 -0.281 -0.713 -0.179 RESID 73 (Y): -0.407 -0.226 -0.127 0.778 0.432 0.458 RESID 74 (K): 0.364 -0.299 0.295 0.347 0.223 0.529 RESID 75 (D): -0.719 -0.003 -0.180 0.463 1.847 -0.308 RESID 76 (F): -0.761 -0.347 0.763 0.865 0.025 0.827 RESID 77 (C): -1.396 -0.264 -0.729 0.190 -0.475 0.110 RESID 78 (E): -1.434 -0.125 -0.409 -1.231 0.838 -0.178 RESID 79 (H): -1.422 0.226 -0.576 -1.163 -1.375 0.060 RESID 80 (G): 1.287 ----- 0.542 1.339 ----- 0.542 RESID 81 (T): -0.785 0.355 -1.100 0.199 0.832 0.688 RESID 82 (K): -2.700 0.250 0.086 -1.957 1.284 -0.443 RESID 83 (S): 2.538 -0.087 -0.314 -1.243 -0.000 0.801 RESID 84 (G): 1.411 ----- 0.422 0.212 ----- 0.465 RESID 85 (L): -1.503 -0.092 1.989 0.889 0.753 0.328 RESID 86 (N): -2.469 -0.732 0.960 0.801 -2.659 -0.006 RESID 87 (Q): -5.925 -0.408 0.560 0.533 -0.964 -0.283 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 83 Average Difference: 0.646 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 91 Average Difference: 0.087 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 81 Average Difference: 0.060 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 85 Average Difference: 0.037 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 80 Average Difference: -0.221 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 83 Average Difference: -0.052 +/- 0.436 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 124.079 -1.965 RESID 2 (K): HA 4.229 4.229 4.580 -0.351 RESID 2 (K): C 176.466 176.466 175.847 0.619 RESID 2 (K): CA 56.363 56.363 56.529 -0.166 RESID 2 (K): CB 33.080 33.080 33.080 0.000 RESID 2 (K): H 8.503 8.503 8.452 0.051 RESID 3 (D): N 121.910 121.910 122.835 -0.925 RESID 3 (D): HA 4.447 4.447 4.599 -0.152 RESID 3 (D): C 176.534 176.534 177.366 -0.832 RESID 3 (D): CA 54.971 54.971 55.834 -0.863 RESID 3 (D): CB 40.832 40.832 41.408 -0.576 RESID 3 (D): H 8.282 8.282 8.654 -0.372 RESID 4 (S): N 115.202 115.202 115.729 -0.527 RESID 4 (S): HA 4.271 4.271 4.346 -0.075 RESID 4 (S): C 174.641 174.641 174.809 -0.168 RESID 4 (S): CA 58.820 58.820 58.643 0.177 RESID 4 (S): CB 63.542 63.542 62.511 1.031 RESID 4 (S): H 8.122 8.122 8.262 -0.140 RESID 5 (D): N 122.233 122.233 121.208 1.025 RESID 5 (D): HA 4.488 4.488 4.440 0.048 RESID 5 (D): C 176.466 176.466 177.329 -0.863 RESID 5 (D): CA 54.862 54.862 56.134 -1.272 RESID 5 (D): CB 40.777 40.777 40.294 0.483 RESID 5 (D): H 8.214 8.214 8.462 -0.248 RESID 6 (K): N 120.565 120.565 120.728 -0.163 RESID 6 (K): HA 4.147 4.147 3.968 0.179 RESID 6 (K): C 176.867 176.867 177.805 -0.938 RESID 6 (K): CA 56.538 56.538 59.310 -2.772 RESID 6 (K): CB 33.002 33.002 32.535 0.467 RESID 6 (K): H 7.948 7.948 7.452 0.496 RESID 7 (E): N 121.169 121.169 115.880 5.289 RESID 7 (E): HA 4.119 4.119 4.360 -0.241 RESID 7 (E): C 176.415 176.415 178.002 -1.587 RESID 7 (E): CA 56.647 56.647 57.679 -1.032 RESID 7 (E): CB 29.992 29.992 30.148 -0.156 RESID 7 (E): H 8.221 8.221 7.692 0.529 RESID 8 (K): N 121.501 121.501 120.381 1.120 RESID 8 (K): HA 4.186 4.186 4.090 0.096 RESID 8 (K): C 176.560 176.560 176.476 0.084 RESID 8 (K): CA 56.238 56.238 57.288 -1.050 RESID 8 (K): CB 33.082 33.082 32.585 0.497 RESID 8 (K): H 8.075 8.075 7.606 0.469 RESID 9 (E): N 121.688 121.688 119.942 1.746 RESID 9 (E): HA 4.146 4.146 4.050 0.096 RESID 9 (E): C 175.306 175.306 175.454 -0.148 RESID 9 (E): CA 56.554 56.554 56.809 -0.256 RESID 9 (E): CB 30.623 30.623 29.908 0.715 RESID 9 (E): H 8.283 8.283 7.772 0.511 RESID 10 (N): N 124.685 124.685 125.860 -1.175 RESID 10 (N): HA 4.337 4.337 4.613 -0.276 RESID 10 (N): C 176.279 176.279 175.749 0.530 RESID 10 (N): CA 54.753 54.753 53.503 1.250 RESID 10 (N): CB 40.723 40.723 38.698 2.025 RESID 10 (N): H 7.949 7.949 8.659 -0.710 RESID 11 (G): N 114.180 114.180 109.094 5.086 RESID 11 (G): C 174.419 174.419 174.206 0.213 RESID 11 (G): CA 45.527 45.527 45.073 0.454 RESID 11 (G): H 8.212 8.212 8.649 -0.437 RESID 12 (K): N 120.650 120.650 121.119 -0.469 RESID 12 (K): HA 4.186 4.186 4.118 0.068 RESID 12 (K): C 176.406 176.406 177.374 -0.968 RESID 12 (K): CA 56.265 56.265 55.869 0.396 RESID 12 (K): CB 33.002 33.002 32.891 0.112 RESID 12 (K): H 8.191 8.191 8.036 0.155 RESID 13 (M): N 120.939 120.939 123.086 -2.147 RESID 13 (M): HA 4.296 4.296 4.358 -0.062 RESID 13 (M): C 176.355 176.355 177.405 -1.050 RESID 13 (M): CA 55.176 55.176 56.291 -1.115 RESID 13 (M): CB 32.875 32.875 32.749 0.126 RESID 13 (M): H 8.201 8.201 8.460 -0.259 RESID 14 (G): N 109.158 109.158 106.892 2.266 RESID 14 (G): C 173.088 173.088 173.401 -0.313 RESID 14 (G): CA 44.885 44.885 45.183 -0.298 RESID 14 (G): H 7.737 7.737 8.826 -1.089 RESID 15 (C): N 116.564 116.564 119.253 -2.689 RESID 15 (C): HA 3.886 3.886 4.275 -0.389 RESID 15 (C): C 173.720 173.720 174.791 -1.071 RESID 15 (C): CA 57.742 57.742 59.018 -1.276 RESID 15 (C): CB 27.361 27.361 25.353 2.008 RESID 15 (C): H 6.996 6.996 7.734 -0.738 RESID 16 (W): N 118.113 118.113 124.993 -6.880 RESID 16 (W): HA 4.539 4.539 4.811 -0.272 RESID 16 (W): C 177.733 177.733 176.256 1.477 RESID 16 (W): CA 57.032 57.032 55.682 1.350 RESID 16 (W): CB 30.282 30.282 30.832 -0.550 RESID 16 (W): H 6.691 6.691 7.859 -1.168 RESID 17 (S): N 121.782 121.782 114.610 7.172 RESID 17 (S): HA 4.590 4.590 4.770 -0.180 RESID 17 (S): C 175.037 175.037 176.323 -1.286 RESID 17 (S): CA 57.892 57.892 57.288 0.604 RESID 17 (S): CB 64.225 64.225 65.054 -0.829 RESID 17 (S): H 9.164 9.164 8.640 0.524 RESID 18 (I): N 122.378 122.378 124.100 -1.722 RESID 18 (I): HA 3.770 3.770 3.858 -0.088 RESID 18 (I): C 177.541 177.541 178.105 -0.564 RESID 18 (I): CA 65.208 65.208 64.109 1.099 RESID 18 (I): CB 37.488 37.488 37.429 0.059 RESID 18 (I): H 9.017 9.017 8.994 0.023 RESID 19 (E): N 118.734 118.734 118.898 -0.164 RESID 19 (E): HA 4.051 4.051 4.269 -0.218 RESID 19 (E): C 178.923 178.923 178.709 0.214 RESID 19 (E): CA 60.065 60.065 59.261 0.804 RESID 19 (E): CB 28.540 28.540 29.118 -0.578 RESID 19 (E): H 8.838 8.838 8.830 0.008 RESID 20 (H): N 121.433 121.433 119.427 2.006 RESID 20 (H): HA 4.091 4.091 4.415 -0.324 RESID 20 (H): C 177.234 177.234 177.256 -0.022 RESID 20 (H): CA 60.471 60.471 59.585 0.886 RESID 20 (H): CB 31.538 31.538 29.348 2.190 RESID 20 (H): H 8.073 8.073 8.155 -0.082 RESID 21 (V): N 118.624 118.624 119.285 -0.661 RESID 21 (V): HA 3.004 3.004 3.135 -0.131 RESID 21 (V): CA 66.640 66.640 66.911 -0.271 RESID 21 (V): CB 31.183 31.183 31.423 -0.240 RESID 21 (V): H 7.716 7.716 7.849 -0.133 RESID 22 (E): N 116.998 116.998 117.248 -0.250 RESID 22 (E): HA 3.626 3.626 3.880 -0.254 RESID 22 (E): C 178.718 178.718 178.482 0.236 RESID 22 (E): CA 59.884 59.884 59.115 0.768 RESID 22 (E): CB 29.859 29.859 29.190 0.669 RESID 22 (E): H 8.585 8.585 7.964 0.621 RESID 23 (Q): N 115.542 115.542 117.344 -1.802 RESID 23 (Q): HA 3.722 3.722 4.115 -0.393 RESID 23 (Q): C 177.763 177.763 177.756 0.007 RESID 23 (Q): CA 57.878 57.878 57.365 0.513 RESID 23 (Q): CB 29.012 29.012 29.160 -0.148 RESID 23 (Q): H 7.515 7.515 7.850 -0.335 RESID 24 (Y): N 112.086 112.086 116.456 -4.370 RESID 24 (Y): HA 4.406 4.406 4.413 -0.007 RESID 24 (Y): C 176.897 176.897 175.577 1.320 RESID 24 (Y): CA 58.520 58.520 58.130 0.390 RESID 24 (Y): CB 39.767 39.767 38.863 0.904 RESID 24 (Y): H 7.797 7.797 7.554 0.243 RESID 25 (L): N 124.285 124.285 120.630 3.655 RESID 25 (L): HA 4.426 4.426 4.045 0.381 RESID 25 (L): C 178.206 178.206 177.704 0.502 RESID 25 (L): CA 57.223 57.223 56.272 0.951 RESID 25 (L): CB 40.655 40.655 41.222 -0.568 RESID 25 (L): H 8.611 8.611 7.541 1.070 RESID 26 (G): N 112.197 112.197 113.181 -0.984 RESID 26 (G): C 174.078 174.078 174.157 -0.079 RESID 26 (G): CA 44.967 44.967 44.558 0.409 RESID 26 (G): H 8.927 8.927 8.476 0.451 RESID 27 (T): N 111.235 111.235 113.103 -1.868 RESID 27 (T): HA 4.679 4.679 4.610 0.069 RESID 27 (T): C 176.040 176.040 174.046 1.994 RESID 27 (T): CA 60.635 60.635 60.158 0.476 RESID 27 (T): CB 72.509 72.509 70.715 1.794 RESID 27 (T): H 7.642 7.642 7.561 0.081 RESID 28 (D): N 119.211 119.211 117.880 1.331 RESID 28 (D): HA 4.180 4.180 4.494 -0.314 RESID 28 (D): C 177.080 177.080 177.632 -0.552 RESID 28 (D): CA 56.882 56.882 56.144 0.738 RESID 28 (D): CB 40.286 40.286 41.123 -0.837 RESID 28 (D): H 8.746 8.746 8.620 0.126 RESID 29 (E): N 116.206 116.206 118.679 -2.473 RESID 29 (E): HA 3.907 3.907 4.189 -0.282 RESID 29 (E): C 176.859 176.859 176.671 0.188 RESID 29 (E): CA 57.059 57.059 57.797 -0.738 RESID 29 (E): CB 30.048 30.048 30.299 -0.251 RESID 29 (E): H 7.549 7.549 7.663 -0.114 RESID 30 (L): N 117.943 117.943 119.991 -2.048 RESID 30 (L): HA 4.204 4.204 4.713 -0.509 RESID 30 (L): CA 53.214 53.214 51.752 1.462 RESID 30 (L): CB 41.569 41.569 42.905 -1.336 RESID 30 (L): H 6.896 6.896 7.619 -0.723 RESID 31 (P): HA 4.235 4.235 4.798 -0.563 RESID 31 (P): C 177.690 177.690 178.075 -0.385 RESID 31 (P): CA 62.587 62.587 62.435 0.152 RESID 31 (P): CB 32.234 32.234 32.559 -0.325 RESID 32 (K): N 122.003 122.003 123.609 -1.606 RESID 32 (K): HA 3.661 3.661 3.802 -0.141 RESID 32 (K): C 178.650 178.650 178.566 0.084 RESID 32 (K): CA 60.799 60.799 60.275 0.524 RESID 32 (K): CB 32.930 32.930 32.010 0.920 RESID 32 (K): H 9.005 9.005 8.666 0.339 RESID 33 (N): N 112.554 112.554 116.547 -3.993 RESID 33 (N): HA 4.296 4.296 4.630 -0.334 RESID 33 (N): C 177.166 177.166 177.110 0.056 RESID 33 (N): CA 56.227 56.227 56.392 -0.166 RESID 33 (N): CB 38.375 38.375 38.396 -0.021 RESID 33 (N): H 9.009 9.009 8.351 0.658 RESID 34 (D): N 119.628 119.628 119.810 -0.182 RESID 34 (D): HA 4.337 4.337 4.523 -0.186 RESID 34 (D): C 178.735 178.735 178.291 0.444 RESID 34 (D): CA 57.332 57.332 56.976 0.356 RESID 34 (D): CB 39.645 39.645 41.028 -1.383 RESID 34 (D): H 7.336 7.336 7.564 -0.228 RESID 35 (L): N 121.739 121.739 122.050 -0.311 RESID 35 (L): HA 4.160 4.160 4.351 -0.191 RESID 35 (L): C 177.967 177.967 178.501 -0.534 RESID 35 (L): CA 57.701 57.701 58.310 -0.609 RESID 35 (L): CB 42.251 42.251 41.604 0.647 RESID 35 (L): H 6.746 6.746 7.573 -0.827 RESID 36 (I): N 118.743 118.743 118.340 0.403 RESID 36 (I): HA 3.278 3.278 3.701 -0.423 RESID 36 (I): C 177.319 177.319 178.305 -0.986 RESID 36 (I): CA 66.640 66.640 65.504 1.136 RESID 36 (I): CB 38.389 38.389 37.661 0.728 RESID 36 (I): H 8.091 8.091 8.015 0.076 RESID 37 (T): N 114.997 114.997 117.087 -2.090 RESID 37 (T): HA 3.996 3.996 4.177 -0.181 RESID 37 (T): C 175.733 175.733 176.605 -0.872 RESID 37 (T): CA 66.558 66.558 67.062 -0.504 RESID 37 (T): CB 68.769 68.769 68.587 0.182 RESID 37 (T): H 8.255 8.255 8.243 0.012 RESID 38 (Y): N 120.803 120.803 123.488 -2.685 RESID 38 (Y): HA 3.948 3.948 4.102 -0.154 RESID 38 (Y): C 178.752 178.752 177.416 1.336 RESID 38 (Y): CA 62.614 62.614 62.296 0.318 RESID 38 (Y): CB 38.703 38.703 38.298 0.405 RESID 38 (Y): H 7.643 7.643 8.302 -0.659 RESID 39 (L): N 119.424 119.424 118.598 0.826 RESID 39 (L): HA 3.449 3.449 3.932 -0.483 RESID 39 (L): C 178.172 178.172 179.284 -1.112 RESID 39 (L): CA 58.015 58.015 58.410 -0.395 RESID 39 (L): CB 41.351 41.351 41.802 -0.451 RESID 39 (L): H 8.163 8.163 8.144 0.019 RESID 40 (Q): N 116.368 116.368 117.119 -0.751 RESID 40 (Q): HA 3.955 3.955 4.122 -0.167 RESID 40 (Q): C 178.087 178.087 178.136 -0.049 RESID 40 (Q): CA 59.284 59.284 58.273 1.011 RESID 40 (Q): CB 28.167 28.167 28.408 -0.241 RESID 40 (Q): H 8.608 8.608 8.316 0.292 RESID 41 (K): N 115.406 115.406 120.772 -5.366 RESID 41 (K): HA 4.091 4.091 4.069 0.022 RESID 41 (K): C 177.524 177.524 178.985 -1.461 RESID 41 (K): CA 57.551 57.551 59.402 -1.851 RESID 41 (K): CB 33.230 33.230 32.462 0.768 RESID 41 (K): H 7.745 7.745 7.909 -0.164 RESID 42 (N): N 113.618 113.618 115.400 -1.782 RESID 42 (N): HA 4.638 4.638 4.625 0.013 RESID 42 (N): C 173.805 173.805 175.312 -1.507 RESID 42 (N): CA 54.753 54.753 54.409 0.344 RESID 42 (N): CB 41.542 41.542 39.550 1.992 RESID 42 (N): H 7.093 7.093 7.985 -0.892 RESID 43 (A): N 123.067 123.067 123.964 -0.897 RESID 43 (A): HA 4.584 4.584 4.343 0.241 RESID 43 (A): C 175.698 175.698 175.699 -0.001 RESID 43 (A): CA 51.095 51.095 51.100 -0.005 RESID 43 (A): CB 21.834 21.834 19.834 2.001 RESID 43 (A): H 8.173 8.173 7.495 0.678 RESID 44 (D): N 117.619 117.619 120.841 -3.222 RESID 44 (D): HA 4.570 4.570 4.491 0.079 RESID 44 (D): C 175.954 175.954 177.540 -1.586 RESID 44 (D): CA 52.788 52.788 54.618 -1.830 RESID 44 (D): CB 42.415 42.415 42.282 0.133 RESID 44 (D): H 8.144 8.144 8.388 -0.244 RESID 45 (A): N 121.671 121.671 125.335 -3.664 RESID 45 (A): HA 3.968 3.968 4.065 -0.097 RESID 45 (A): C 180.168 180.168 179.261 0.907 RESID 45 (A): CA 55.799 55.799 55.054 0.745 RESID 45 (A): CB 18.504 18.504 18.482 0.022 RESID 45 (A): H 8.438 8.438 8.568 -0.130 RESID 46 (A): N 120.241 120.241 121.654 -1.413 RESID 46 (A): HA 3.961 3.961 4.163 -0.202 RESID 46 (A): C 180.526 180.526 179.536 0.990 RESID 46 (A): CA 55.299 55.299 54.718 0.581 RESID 46 (A): CB 17.903 17.903 18.101 -0.198 RESID 46 (A): H 8.331 8.331 8.332 -0.001 RESID 47 (F): N 122.948 122.948 119.157 3.791 RESID 47 (F): HA 4.290 4.290 4.254 0.036 RESID 47 (F): C 177.558 177.558 177.326 0.232 RESID 47 (F): CA 61.741 61.741 61.607 0.134 RESID 47 (F): CB 39.194 39.194 39.651 -0.457 RESID 47 (F): H 8.123 8.123 7.947 0.176 RESID 48 (L): N 118.692 118.692 118.739 -0.047 RESID 48 (L): HA 3.914 3.914 4.159 -0.245 RESID 48 (L): C 179.435 179.435 179.354 0.081 RESID 48 (L): CA 57.974 57.974 57.227 0.746 RESID 48 (L): CB 40.840 40.840 40.599 0.241 RESID 48 (L): H 8.280 8.280 7.724 0.556 RESID 49 (R): N 117.807 117.807 118.106 -0.299 RESID 49 (R): HA 3.934 3.934 4.033 -0.099 RESID 49 (R): C 180.015 180.015 178.357 1.658 RESID 49 (R): CA 59.502 59.502 59.425 0.077 RESID 49 (R): CB 29.798 29.798 29.918 -0.120 RESID 49 (R): H 8.229 8.229 8.148 0.082 RESID 50 (H): N 121.126 121.126 119.041 2.085 RESID 50 (H): HA 3.886 3.886 4.181 -0.295 RESID 50 (H): C 176.944 176.944 176.355 0.589 RESID 50 (H): CA 59.666 59.666 58.568 1.098 RESID 50 (H): CB 29.968 29.968 30.141 -0.173 RESID 50 (H): H 8.101 8.101 7.639 0.462 RESID 51 (W): N 114.844 114.844 117.383 -2.539 RESID 51 (W): HA 4.105 4.105 4.478 -0.373 RESID 51 (W): C 173.481 173.481 175.360 -1.879 RESID 51 (W): CA 57.046 57.046 56.759 0.287 RESID 51 (W): CB 29.095 29.095 29.837 -0.742 RESID 51 (W): H 7.653 7.653 7.778 -0.125 RESID 52 (K): N 115.576 115.576 113.962 1.614 RESID 52 (K): HA 3.952 3.952 3.868 0.084 RESID 52 (K): C 176.108 176.108 176.375 -0.267 RESID 52 (K): CA 57.223 57.223 57.587 -0.364 RESID 52 (K): CB 28.071 28.071 29.113 -1.042 RESID 52 (K): H 7.511 7.511 8.059 -0.548 RESID 53 (L): N 118.190 118.190 117.289 0.901 RESID 53 (L): HA 4.542 4.542 4.428 0.114 RESID 53 (L): C 175.801 175.801 177.047 -1.246 RESID 53 (L): CA 52.774 52.774 55.336 -2.562 RESID 53 (L): CB 42.784 42.784 41.357 1.427 RESID 53 (L): H 8.737 8.737 8.312 0.425 RESID 54 (T): N 108.341 108.341 113.478 -5.137 RESID 54 (T): HA 4.372 4.372 4.320 0.052 RESID 54 (T): C 174.146 174.146 175.833 -1.687 RESID 54 (T): CA 60.772 60.772 63.644 -2.872 RESID 54 (T): CB 69.970 69.970 69.243 0.727 RESID 54 (T): H 7.110 7.110 7.629 -0.519 RESID 55 (G): N 109.311 109.311 108.923 0.388 RESID 55 (G): C 173.583 173.583 173.647 -0.064 RESID 55 (G): CA 43.985 43.985 44.256 -0.271 RESID 55 (G): H 8.299 8.299 7.547 0.752 RESID 56 (T): N 109.652 109.652 115.171 -5.519 RESID 56 (T): HA 4.222 4.222 4.292 -0.070 RESID 56 (T): CA 61.195 61.195 61.137 0.058 RESID 56 (T): CB 70.257 70.257 69.797 0.460 RESID 56 (T): H 8.153 8.153 8.069 0.084 RESID 57 (N): HA 4.064 4.064 4.431 -0.367 RESID 57 (N): CA 56.882 56.882 56.069 0.813 RESID 57 (N): CB 37.993 37.993 38.548 -0.555 RESID 58 (K): N 118.130 118.130 120.511 -2.381 RESID 58 (K): HA 3.777 3.777 4.012 -0.235 RESID 58 (K): C 178.377 178.377 178.556 -0.179 RESID 58 (K): CA 59.502 59.502 60.075 -0.573 RESID 58 (K): CB 32.425 32.425 32.362 0.063 RESID 58 (K): H 8.315 8.315 7.725 0.590 RESID 59 (S): N 115.440 115.440 115.697 -0.257 RESID 59 (S): HA 4.071 4.071 4.222 -0.151 RESID 59 (S): C 176.586 176.586 176.850 -0.264 RESID 59 (S): CA 60.922 60.922 61.253 -0.331 RESID 59 (S): CB 62.942 62.942 63.032 -0.090 RESID 59 (S): H 7.742 7.742 7.711 0.031 RESID 60 (I): N 123.459 123.459 122.583 0.876 RESID 60 (I): HA 3.772 3.772 3.714 0.058 RESID 60 (I): C 177.567 177.567 177.271 0.296 RESID 60 (I): CA 64.751 64.751 65.617 -0.866 RESID 60 (I): CB 38.355 38.355 37.840 0.515 RESID 60 (I): H 8.052 8.052 7.719 0.333 RESID 61 (R): N 116.845 116.845 119.036 -2.191 RESID 61 (R): HA 3.751 3.751 4.380 -0.629 RESID 61 (R): C 177.336 177.336 178.031 -0.695 RESID 61 (R): CA 59.489 59.489 58.757 0.732 RESID 61 (R): CB 30.002 30.002 29.790 0.212 RESID 61 (R): H 8.151 8.151 8.386 -0.235 RESID 62 (K): N 116.070 116.070 119.475 -3.405 RESID 62 (K): HA 4.098 4.098 4.049 0.049 RESID 62 (K): C 177.592 177.592 177.752 -0.160 RESID 62 (K): CA 57.537 57.537 59.050 -1.513 RESID 62 (K): CB 32.862 32.862 32.279 0.583 RESID 62 (K): H 7.322 7.322 7.625 -0.303 RESID 63 (N): N 115.627 115.627 115.302 0.325 RESID 63 (N): HA 4.686 4.686 4.685 0.001 RESID 63 (N): C 175.101 175.101 176.551 -1.450 RESID 63 (N): CA 53.989 53.989 54.970 -0.981 RESID 63 (N): CB 40.231 40.231 39.650 0.581 RESID 63 (N): H 7.837 7.837 7.955 -0.118 RESID 64 (R): N 119.833 119.833 120.777 -0.944 RESID 64 (R): HA 4.871 4.871 4.478 0.393 RESID 64 (R): C 175.046 175.046 175.002 0.044 RESID 64 (R): CA 53.637 53.637 54.245 -0.607 RESID 64 (R): CB 31.749 31.749 28.423 3.326 RESID 64 (R): H 8.001 8.001 8.346 -0.345 RESID 65 (N): N 120.471 120.471 120.854 -0.383 RESID 65 (N): HA 4.697 4.697 4.939 -0.242 RESID 65 (N): CA 51.310 51.310 53.011 -1.701 RESID 65 (N): CB 39.117 39.117 40.534 -1.417 RESID 65 (N): H 8.537 8.537 7.881 0.656 RESID 66 (C): HA 3.852 3.852 4.007 -0.155 RESID 66 (C): C 176.023 176.023 176.778 -0.755 RESID 66 (C): CA 64.784 64.784 62.413 2.371 RESID 66 (C): CB 26.788 26.788 27.282 -0.494 RESID 67 (S): N 115.287 115.287 116.692 -1.405 RESID 67 (S): C 177.532 177.532 176.737 0.795 RESID 67 (S): CB 62.148 62.148 62.501 -0.353 RESID 67 (S): H 8.319 8.319 8.276 0.043 RESID 68 (Q): N 123.110 123.110 121.122 1.988 RESID 68 (Q): HA 4.153 4.153 4.164 -0.011 RESID 68 (Q): C 178.701 178.701 177.940 0.761 RESID 68 (Q): CA 58.615 58.615 58.440 0.175 RESID 68 (Q): CB 28.262 28.262 28.372 -0.110 RESID 68 (Q): H 8.233 8.233 7.820 0.413 RESID 69 (L): N 119.645 119.645 119.391 0.254 RESID 69 (L): HA 3.900 3.900 4.057 -0.157 RESID 69 (L): C 178.535 178.535 179.093 -0.558 RESID 69 (L): CA 57.332 57.332 57.181 0.151 RESID 69 (L): CB 41.965 41.965 41.820 0.145 RESID 69 (L): H 7.721 7.721 7.552 0.169 RESID 70 (I): N 120.437 120.437 120.160 0.277 RESID 70 (I): HA 3.298 3.298 3.638 -0.340 RESID 70 (I): C 177.336 177.336 177.753 -0.417 RESID 70 (I): CA 66.231 66.231 65.683 0.548 RESID 70 (I): CB 37.734 37.734 37.373 0.361 RESID 70 (I): H 8.458 8.458 8.351 0.107 RESID 71 (A): N 121.825 121.825 121.638 0.187 RESID 71 (A): HA 3.879 3.879 3.973 -0.094 RESID 71 (A): C 180.151 180.151 179.296 0.855 RESID 71 (A): CA 55.244 55.244 55.137 0.107 RESID 71 (A): CB 17.849 17.849 17.853 -0.004 RESID 71 (A): H 7.632 7.632 7.894 -0.262 RESID 72 (A): N 121.620 121.620 121.014 0.606 RESID 72 (A): HA 1.924 1.924 2.817 -0.893 RESID 72 (A): C 178.786 178.786 178.930 -0.144 RESID 72 (A): CA 53.879 53.879 53.977 -0.098 RESID 72 (A): CB 17.248 17.248 17.674 -0.426 RESID 72 (A): H 7.266 7.266 7.455 -0.189 RESID 73 (Y): N 119.594 119.594 119.955 -0.361 RESID 73 (Y): HA 4.043 4.043 4.197 -0.154 RESID 73 (Y): C 177.677 177.677 177.907 -0.230 RESID 73 (Y): CA 62.928 62.928 62.347 0.581 RESID 73 (Y): CB 38.989 38.989 38.623 0.366 RESID 73 (Y): H 8.393 8.393 7.993 0.400 RESID 74 (K): N 119.432 119.432 118.503 0.929 RESID 74 (K): HA 3.654 3.654 3.933 -0.279 RESID 74 (K): C 178.462 178.462 178.583 -0.121 RESID 74 (K): CA 60.690 60.690 60.218 0.472 RESID 74 (K): CB 32.548 32.548 32.215 0.333 RESID 74 (K): H 8.848 8.848 8.378 0.470 RESID 75 (D): N 118.658 118.658 119.366 -0.708 RESID 75 (D): HA 4.501 4.501 4.511 -0.010 RESID 75 (D): C 178.569 178.569 178.880 -0.311 RESID 75 (D): CA 57.783 57.783 57.654 0.129 RESID 75 (D): CB 42.743 42.743 41.120 1.623 RESID 75 (D): H 7.609 7.609 7.959 -0.350 RESID 76 (F): N 120.539 120.539 120.842 -0.303 RESID 76 (F): HA 3.725 3.725 4.266 -0.541 RESID 76 (F): C 178.010 178.010 177.417 0.593 RESID 76 (F): CA 61.315 61.315 60.244 1.071 RESID 76 (F): CB 38.857 38.857 38.920 -0.063 RESID 76 (F): H 8.659 8.659 8.053 0.606 RESID 77 (C): N 116.419 116.419 118.748 -2.329 RESID 77 (C): HA 3.640 3.640 3.798 -0.158 RESID 77 (C): C 176.347 176.347 176.708 -0.361 RESID 77 (C): CA 62.983 62.983 62.155 0.828 RESID 77 (C): CB 27.143 27.143 27.411 -0.268 RESID 77 (C): H 8.053 8.053 7.889 0.164 RESID 78 (E): N 117.773 117.773 118.548 -0.775 RESID 78 (E): HA 3.957 3.957 4.291 -0.334 RESID 78 (E): C 177.422 177.422 177.974 -0.552 RESID 78 (E): CA 57.701 57.701 57.571 0.131 RESID 78 (E): CB 29.750 29.750 29.399 0.351 RESID 78 (E): H 7.814 7.814 8.313 -0.499 RESID 79 (H): N 115.747 115.747 117.635 -1.888 RESID 79 (H): HA 4.590 4.590 4.433 0.157 RESID 79 (H): C 175.733 175.733 176.356 -0.623 RESID 79 (H): CA 56.459 56.459 57.826 -1.367 RESID 79 (H): CB 29.600 29.600 30.730 -1.129 RESID 79 (H): H 7.909 7.909 7.969 -0.060 RESID 80 (G): N 109.277 109.277 107.103 2.174 RESID 80 (G): C 174.300 174.300 173.884 0.416 RESID 80 (G): CA 45.909 45.909 44.736 1.173 RESID 80 (G): H 8.060 8.060 7.664 0.396 RESID 81 (T): N 113.584 113.584 114.723 -1.139 RESID 81 (T): HA 4.180 4.180 3.646 0.534 RESID 81 (T): C 174.914 174.914 175.332 -0.418 RESID 81 (T): CA 62.177 62.177 62.381 -0.204 RESID 81 (T): CB 69.656 69.656 68.413 1.243 RESID 81 (T): H 7.858 7.858 7.373 0.485 RESID 82 (K): N 123.391 123.391 126.946 -3.555 RESID 82 (K): HA 4.276 4.276 4.166 0.110 RESID 82 (K): C 176.807 176.807 177.308 -0.501 RESID 82 (K): CA 56.227 56.227 58.245 -2.018 RESID 82 (K): CB 32.698 32.698 32.352 0.346 RESID 82 (K): H 8.304 8.304 8.547 -0.243 RESID 83 (S): N 116.632 116.632 113.026 3.606 RESID 83 (S): HA 4.269 4.269 4.042 0.227 RESID 83 (S): C 175.136 175.136 174.290 0.846 RESID 83 (S): CA 58.670 58.670 59.491 -0.821 RESID 83 (S): CB 63.774 63.774 61.833 1.941 RESID 83 (S): H 8.253 8.253 8.510 -0.257 RESID 84 (G): N 110.588 110.588 105.211 5.377 RESID 84 (G): C 174.163 174.163 175.161 -0.998 RESID 84 (G): CA 45.363 45.363 46.547 -1.184 RESID 84 (G): H 8.305 8.305 8.082 0.223 RESID 85 (L): N 120.752 120.752 120.128 0.624 RESID 85 (L): HA 4.208 4.208 4.342 -0.134 RESID 85 (L): C 177.217 177.217 176.762 0.455 RESID 85 (L): CA 55.190 55.190 55.837 -0.648 RESID 85 (L): CB 42.306 42.306 42.505 -0.199 RESID 85 (L): H 7.957 7.957 7.866 0.091 RESID 86 (N): N 118.981 118.981 117.523 1.458 RESID 86 (N): HA 4.563 4.563 4.910 -0.347 RESID 86 (N): C 174.982 174.982 173.753 1.229 RESID 86 (N): CA 53.333 53.333 52.442 0.891 RESID 86 (N): CB 38.594 38.594 39.319 -0.725 RESID 86 (N): H 8.388 8.388 7.898 0.490 RESID 87 (Q): N 120.769 120.769 123.184 -2.415 RESID 87 (Q): HA 4.249 4.249 4.570 -0.321 RESID 87 (Q): C 175.323 175.323 176.079 -0.756 RESID 87 (Q): CA 55.626 55.626 54.981 0.645 RESID 87 (Q): CB 29.695 29.695 30.404 -0.709 RESID 87 (Q): H 8.248 8.248 8.402 -0.154 N HA C CA CB H RESID 3 (D): -0.925 -0.152 -0.832 -0.863 -0.576 -0.372 RESID 4 (S): -0.527 -0.075 -0.168 0.177 1.031 -0.140 RESID 5 (D): 1.025 0.048 -0.863 -1.272 0.483 -0.248 RESID 6 (K): -0.163 0.179 -0.938 -2.772 0.467 0.496 RESID 7 (E): 5.289 -0.241 -1.587 -1.032 -0.156 0.529 RESID 8 (K): 1.120 0.096 0.084 -1.050 0.497 0.469 RESID 9 (E): 1.746 0.096 -0.148 -0.256 0.715 0.511 RESID 10 (N): -1.175 -0.276 0.530 1.250 2.025 -0.710 RESID 11 (G): 5.086 ----- 0.213 0.454 ----- -0.437 RESID 12 (K): -0.469 0.068 -0.968 0.396 0.112 0.155 RESID 13 (M): -2.147 -0.062 -1.050 -1.115 0.126 -0.259 RESID 14 (G): 2.266 ----- -0.313 -0.298 ----- -1.089 RESID 15 (C): -2.689 -0.389 -1.071 -1.276 2.008 -0.738 RESID 16 (W): -6.880 -0.272 1.477 1.350 -0.550 -1.168 RESID 17 (S): 7.172 -0.180 -1.286 0.604 -0.829 0.524 RESID 18 (I): -1.722 -0.088 -0.564 1.099 0.059 0.023 RESID 19 (E): -0.164 -0.218 0.214 0.804 -0.578 0.008 RESID 20 (H): 2.006 -0.324 -0.022 0.886 2.190 -0.082 RESID 21 (V): -0.661 -0.131 ----- -0.271 -0.240 -0.133 RESID 22 (E): -0.250 -0.254 0.236 0.768 0.669 0.621 RESID 23 (Q): -1.802 -0.393 0.007 0.513 -0.148 -0.335 RESID 24 (Y): -4.370 -0.007 1.320 0.390 0.904 0.243 RESID 25 (L): 3.655 0.381 0.502 0.951 -0.568 1.070 RESID 26 (G): -0.984 ----- -0.079 0.409 ----- 0.451 RESID 27 (T): -1.868 0.069 1.994 0.476 1.794 0.081 RESID 28 (D): 1.331 -0.314 -0.552 0.738 -0.837 0.126 RESID 29 (E): -2.473 -0.282 0.188 -0.738 -0.251 -0.114 RESID 30 (L): -2.048 -0.509 ----- 1.462 -1.336 -0.723 RESID 31 (P): ----- -0.563 -0.385 0.152 -0.325 ----- RESID 32 (K): -1.606 -0.141 0.084 0.524 0.920 0.339 RESID 33 (N): -3.993 -0.334 0.056 -0.166 -0.021 0.658 RESID 34 (D): -0.182 -0.186 0.444 0.356 -1.383 -0.228 RESID 35 (L): -0.311 -0.191 -0.534 -0.609 0.647 -0.827 RESID 36 (I): 0.403 -0.423 -0.986 1.136 0.728 0.076 RESID 37 (T): -2.090 -0.181 -0.872 -0.504 0.182 0.012 RESID 38 (Y): -2.685 -0.154 1.336 0.318 0.405 -0.659 RESID 39 (L): 0.826 -0.483 -1.112 -0.395 -0.451 0.019 RESID 40 (Q): -0.751 -0.167 -0.049 1.011 -0.241 0.292 RESID 41 (K): -5.366 0.022 -1.461 -1.851 0.768 -0.164 RESID 42 (N): -1.782 0.013 -1.507 0.344 1.992 -0.892 RESID 43 (A): -0.897 0.241 -0.001 -0.005 2.001 0.678 RESID 44 (D): -3.222 0.079 -1.586 -1.830 0.133 -0.244 RESID 45 (A): -3.664 -0.097 0.907 0.745 0.022 -0.130 RESID 46 (A): -1.413 -0.202 0.990 0.581 -0.198 -0.001 RESID 47 (F): 3.791 0.036 0.232 0.134 -0.457 0.176 RESID 48 (L): -0.047 -0.245 0.081 0.746 0.241 0.556 RESID 49 (R): -0.299 -0.099 1.658 0.077 -0.120 0.082 RESID 50 (H): 2.085 -0.295 0.589 1.098 -0.173 0.462 RESID 51 (W): -2.539 -0.373 -1.879 0.287 -0.742 -0.125 RESID 52 (K): 1.614 0.084 -0.267 -0.364 -1.042 -0.548 RESID 53 (L): 0.901 0.114 -1.246 -2.562 1.427 0.425 RESID 54 (T): -5.137 0.052 -1.687 -2.872 0.727 -0.519 RESID 55 (G): 0.388 ----- -0.064 -0.271 ----- 0.752 RESID 56 (T): -5.519 -0.070 ----- 0.058 0.460 0.084 RESID 57 (N): ----- -0.367 ----- 0.813 -0.555 ----- RESID 58 (K): -2.381 -0.235 -0.179 -0.573 0.063 0.590 RESID 59 (S): -0.257 -0.151 -0.264 -0.331 -0.090 0.031 RESID 60 (I): 0.876 0.058 0.296 -0.866 0.515 0.333 RESID 61 (R): -2.191 -0.629 -0.695 0.732 0.212 -0.235 RESID 62 (K): -3.405 0.049 -0.160 -1.513 0.583 -0.303 RESID 63 (N): 0.325 0.001 -1.450 -0.981 0.581 -0.118 RESID 64 (R): -0.944 0.393 0.044 -0.607 3.326 -0.345 RESID 65 (N): -0.383 -0.242 ----- -1.701 -1.417 0.656 RESID 66 (C): ----- -0.155 -0.755 2.371 -0.494 ----- RESID 67 (S): -1.405 ----- 0.795 ----- -0.353 0.043 RESID 68 (Q): 1.988 -0.011 0.761 0.175 -0.110 0.413 RESID 69 (L): 0.254 -0.157 -0.558 0.151 0.145 0.169 RESID 70 (I): 0.277 -0.340 -0.417 0.548 0.361 0.107 RESID 71 (A): 0.187 -0.094 0.855 0.107 -0.004 -0.262 RESID 72 (A): 0.606 -0.893 -0.144 -0.098 -0.426 -0.189 RESID 73 (Y): -0.361 -0.154 -0.230 0.581 0.366 0.400 RESID 74 (K): 0.929 -0.279 -0.121 0.472 0.333 0.470 RESID 75 (D): -0.708 -0.010 -0.311 0.129 1.623 -0.350 RESID 76 (F): -0.303 -0.541 0.593 1.071 -0.063 0.606 RESID 77 (C): -2.329 -0.158 -0.361 0.828 -0.268 0.164 RESID 78 (E): -0.775 -0.334 -0.552 0.131 0.351 -0.499 RESID 79 (H): -1.888 0.157 -0.623 -1.367 -1.129 -0.060 RESID 80 (G): 2.174 ----- 0.416 1.173 ----- 0.396 RESID 81 (T): -1.139 0.534 -0.418 -0.204 1.243 0.485 RESID 82 (K): -3.555 0.110 -0.501 -2.018 0.346 -0.243 RESID 83 (S): 3.606 0.227 0.846 -0.821 1.941 -0.257 RESID 84 (G): 5.377 ----- -0.998 -1.184 ----- 0.223 RESID 85 (L): 0.624 -0.134 0.455 -0.648 -0.199 0.091 RESID 86 (N): 1.458 -0.347 1.229 0.891 -0.725 0.490 RESID 87 (Q): -2.415 -0.321 -0.756 0.645 -0.709 -0.154 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 83 Average Difference: 0.480 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 91 Average Difference: 0.098 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 81 Average Difference: 0.167 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 85 Average Difference: 0.051 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 80 Average Difference: -0.224 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 83 Average Difference: -0.021 +/- 0.447 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 123.191 -1.077 RESID 2 (K): HA 4.229 4.229 4.629 -0.400 RESID 2 (K): C 176.466 176.466 175.823 0.643 RESID 2 (K): CA 56.363 56.363 56.001 0.362 RESID 2 (K): CB 33.080 33.080 33.095 -0.015 RESID 2 (K): H 8.503 8.503 8.487 0.016 RESID 3 (D): N 121.910 121.910 122.996 -1.086 RESID 3 (D): HA 4.447 4.447 4.650 -0.203 RESID 3 (D): C 176.534 176.534 176.332 0.202 RESID 3 (D): CA 54.971 54.971 54.282 0.689 RESID 3 (D): CB 40.832 40.832 40.995 -0.163 RESID 3 (D): H 8.282 8.282 8.787 -0.505 RESID 4 (S): N 115.202 115.202 117.021 -1.819 RESID 4 (S): HA 4.271 4.271 4.230 0.041 RESID 4 (S): C 174.641 174.641 174.991 -0.350 RESID 4 (S): CA 58.820 58.820 61.408 -2.588 RESID 4 (S): CB 63.542 63.542 63.280 0.262 RESID 4 (S): H 8.122 8.122 8.134 -0.012 RESID 5 (D): N 122.233 122.233 118.627 3.606 RESID 5 (D): HA 4.488 4.488 4.722 -0.234 RESID 5 (D): C 176.466 176.466 175.474 0.992 RESID 5 (D): CA 54.862 54.862 54.520 0.342 RESID 5 (D): CB 40.777 40.777 40.251 0.527 RESID 5 (D): H 8.214 8.214 8.509 -0.295 RESID 6 (K): N 120.565 120.565 119.921 0.644 RESID 6 (K): HA 4.147 4.147 4.099 0.048 RESID 6 (K): C 176.867 176.867 177.587 -0.720 RESID 6 (K): CA 56.538 56.538 58.977 -2.439 RESID 6 (K): CB 33.002 33.002 32.618 0.384 RESID 6 (K): H 7.948 7.948 7.361 0.587 RESID 7 (E): N 121.169 121.169 117.055 4.114 RESID 7 (E): HA 4.119 4.119 4.334 -0.215 RESID 7 (E): C 176.415 176.415 177.709 -1.294 RESID 7 (E): CA 56.647 56.647 57.558 -0.911 RESID 7 (E): CB 29.992 29.992 29.771 0.221 RESID 7 (E): H 8.221 8.221 8.580 -0.359 RESID 8 (K): N 121.501 121.501 118.627 2.874 RESID 8 (K): HA 4.186 4.186 4.305 -0.119 RESID 8 (K): C 176.560 176.560 176.135 0.425 RESID 8 (K): CA 56.238 56.238 55.222 1.016 RESID 8 (K): CB 33.082 33.082 31.934 1.147 RESID 8 (K): H 8.075 8.075 8.293 -0.218 RESID 9 (E): N 121.688 121.688 120.205 1.483 RESID 9 (E): HA 4.146 4.146 4.014 0.132 RESID 9 (E): C 175.306 175.306 176.367 -1.061 RESID 9 (E): CA 56.554 56.554 57.157 -0.603 RESID 9 (E): CB 30.623 30.623 30.221 0.402 RESID 9 (E): H 8.283 8.283 7.880 0.403 RESID 10 (N): N 124.685 124.685 123.547 1.138 RESID 10 (N): HA 4.337 4.337 4.524 -0.187 RESID 10 (N): C 176.279 176.279 176.115 0.164 RESID 10 (N): CA 54.753 54.753 54.485 0.268 RESID 10 (N): CB 40.723 40.723 38.495 2.228 RESID 10 (N): H 7.949 7.949 8.711 -0.762 RESID 11 (G): N 114.180 114.180 107.994 6.186 RESID 11 (G): C 174.419 174.419 174.209 0.210 RESID 11 (G): CA 45.527 45.527 44.734 0.793 RESID 11 (G): H 8.212 8.212 8.280 -0.068 RESID 12 (K): N 120.650 120.650 121.089 -0.439 RESID 12 (K): HA 4.186 4.186 4.219 -0.033 RESID 12 (K): C 176.406 176.406 176.609 -0.203 RESID 12 (K): CA 56.265 56.265 55.978 0.287 RESID 12 (K): CB 33.002 33.002 31.340 1.662 RESID 12 (K): H 8.191 8.191 8.260 -0.069 RESID 13 (M): N 120.939 120.939 122.434 -1.495 RESID 13 (M): HA 4.296 4.296 4.364 -0.068 RESID 13 (M): C 176.355 176.355 176.990 -0.635 RESID 13 (M): CA 55.176 55.176 56.089 -0.913 RESID 13 (M): CB 32.875 32.875 32.999 -0.124 RESID 13 (M): H 8.201 8.201 7.990 0.211 RESID 14 (G): N 109.158 109.158 109.915 -0.757 RESID 14 (G): C 173.088 173.088 173.603 -0.515 RESID 14 (G): CA 44.885 44.885 44.523 0.362 RESID 14 (G): H 7.737 7.737 8.466 -0.729 RESID 15 (C): N 116.564 116.564 120.046 -3.482 RESID 15 (C): HA 3.886 3.886 4.254 -0.368 RESID 15 (C): C 173.720 173.720 174.758 -1.038 RESID 15 (C): CA 57.742 57.742 58.237 -0.495 RESID 15 (C): CB 27.361 27.361 25.873 1.488 RESID 15 (C): H 6.996 6.996 7.340 -0.344 RESID 16 (W): N 118.113 118.113 126.305 -8.192 RESID 16 (W): HA 4.539 4.539 4.743 -0.204 RESID 16 (W): C 177.733 177.733 175.983 1.750 RESID 16 (W): CA 57.032 57.032 55.994 1.038 RESID 16 (W): CB 30.282 30.282 30.377 -0.095 RESID 16 (W): H 6.691 6.691 7.605 -0.914 RESID 17 (S): N 121.782 121.782 114.948 6.834 RESID 17 (S): HA 4.590 4.590 4.683 -0.093 RESID 17 (S): C 175.037 175.037 175.965 -0.928 RESID 17 (S): CA 57.892 57.892 57.441 0.451 RESID 17 (S): CB 64.225 64.225 64.612 -0.388 RESID 17 (S): H 9.164 9.164 8.589 0.575 RESID 18 (I): N 122.378 122.378 125.345 -2.967 RESID 18 (I): HA 3.770 3.770 3.893 -0.123 RESID 18 (I): C 177.541 177.541 177.938 -0.397 RESID 18 (I): CA 65.208 65.208 64.656 0.552 RESID 18 (I): CB 37.488 37.488 37.126 0.362 RESID 18 (I): H 9.017 9.017 8.898 0.119 RESID 19 (E): N 118.734 118.734 118.913 -0.179 RESID 19 (E): HA 4.051 4.051 4.124 -0.073 RESID 19 (E): C 178.923 178.923 178.715 0.208 RESID 19 (E): CA 60.065 60.065 59.179 0.886 RESID 19 (E): CB 28.540 28.540 29.152 -0.612 RESID 19 (E): H 8.838 8.838 8.853 -0.015 RESID 20 (H): N 121.433 121.433 119.557 1.876 RESID 20 (H): HA 4.091 4.091 4.311 -0.220 RESID 20 (H): C 177.234 177.234 177.137 0.097 RESID 20 (H): CA 60.471 60.471 59.439 1.032 RESID 20 (H): CB 31.538 31.538 29.383 2.155 RESID 20 (H): H 8.073 8.073 8.068 0.005 RESID 21 (V): N 118.624 118.624 118.927 -0.303 RESID 21 (V): HA 3.004 3.004 3.168 -0.164 RESID 21 (V): CA 66.640 66.640 66.321 0.319 RESID 21 (V): CB 31.183 31.183 31.177 0.006 RESID 21 (V): H 7.716 7.716 7.961 -0.245 RESID 22 (E): N 116.998 116.998 117.144 -0.146 RESID 22 (E): HA 3.626 3.626 3.915 -0.289 RESID 22 (E): C 178.718 178.718 178.417 0.301 RESID 22 (E): CA 59.884 59.884 58.910 0.974 RESID 22 (E): CB 29.859 29.859 29.188 0.671 RESID 22 (E): H 8.585 8.585 7.974 0.611 RESID 23 (Q): N 115.542 115.542 116.880 -1.338 RESID 23 (Q): HA 3.722 3.722 4.151 -0.429 RESID 23 (Q): C 177.763 177.763 177.700 0.063 RESID 23 (Q): CA 57.878 57.878 57.282 0.596 RESID 23 (Q): CB 29.012 29.012 29.149 -0.137 RESID 23 (Q): H 7.515 7.515 7.810 -0.295 RESID 24 (Y): N 112.086 112.086 116.473 -4.387 RESID 24 (Y): HA 4.406 4.406 4.414 -0.008 RESID 24 (Y): C 176.897 176.897 175.515 1.382 RESID 24 (Y): CA 58.520 58.520 57.743 0.777 RESID 24 (Y): CB 39.767 39.767 38.826 0.941 RESID 24 (Y): H 7.797 7.797 7.587 0.210 RESID 25 (L): N 124.285 124.285 120.894 3.391 RESID 25 (L): HA 4.426 4.426 4.008 0.418 RESID 25 (L): C 178.206 178.206 177.689 0.517 RESID 25 (L): CA 57.223 57.223 56.321 0.902 RESID 25 (L): CB 40.655 40.655 41.021 -0.366 RESID 25 (L): H 8.611 8.611 7.499 1.112 RESID 26 (G): N 112.197 112.197 112.596 -0.399 RESID 26 (G): C 174.078 174.078 174.376 -0.298 RESID 26 (G): CA 44.967 44.967 44.485 0.482 RESID 26 (G): H 8.927 8.927 8.637 0.290 RESID 27 (T): N 111.235 111.235 113.500 -2.265 RESID 27 (T): HA 4.679 4.679 4.512 0.167 RESID 27 (T): C 176.040 176.040 174.473 1.567 RESID 27 (T): CA 60.635 60.635 60.626 0.009 RESID 27 (T): CB 72.509 72.509 70.725 1.784 RESID 27 (T): H 7.642 7.642 7.619 0.023 RESID 28 (D): N 119.211 119.211 119.039 0.172 RESID 28 (D): HA 4.180 4.180 4.443 -0.263 RESID 28 (D): C 177.080 177.080 177.664 -0.584 RESID 28 (D): CA 56.882 56.882 56.624 0.258 RESID 28 (D): CB 40.286 40.286 40.650 -0.364 RESID 28 (D): H 8.746 8.746 8.614 0.132 RESID 29 (E): N 116.206 116.206 117.932 -1.726 RESID 29 (E): HA 3.907 3.907 4.228 -0.321 RESID 29 (E): C 176.859 176.859 176.504 0.355 RESID 29 (E): CA 57.059 57.059 57.361 -0.302 RESID 29 (E): CB 30.048 30.048 30.345 -0.297 RESID 29 (E): H 7.549 7.549 8.106 -0.557 RESID 30 (L): N 117.943 117.943 119.870 -1.927 RESID 30 (L): HA 4.204 4.204 4.773 -0.569 RESID 30 (L): CA 53.214 53.214 51.966 1.248 RESID 30 (L): CB 41.569 41.569 43.382 -1.813 RESID 30 (L): H 6.896 6.896 7.630 -0.734 RESID 31 (P): HA 4.235 4.235 4.603 -0.368 RESID 31 (P): C 177.690 177.690 177.990 -0.300 RESID 31 (P): CA 62.587 62.587 62.659 -0.072 RESID 31 (P): CB 32.234 32.234 32.620 -0.386 RESID 32 (K): N 122.003 122.003 121.757 0.246 RESID 32 (K): HA 3.661 3.661 3.818 -0.158 RESID 32 (K): C 178.650 178.650 178.874 -0.224 RESID 32 (K): CA 60.799 60.799 60.780 0.019 RESID 32 (K): CB 32.930 32.930 32.139 0.791 RESID 32 (K): H 9.005 9.005 8.622 0.383 RESID 33 (N): N 112.554 112.554 117.119 -4.565 RESID 33 (N): HA 4.296 4.296 4.424 -0.128 RESID 33 (N): C 177.166 177.166 177.282 -0.116 RESID 33 (N): CA 56.227 56.227 56.920 -0.693 RESID 33 (N): CB 38.375 38.375 38.170 0.205 RESID 33 (N): H 9.009 9.009 8.531 0.478 RESID 34 (D): N 119.628 119.628 119.620 0.008 RESID 34 (D): HA 4.337 4.337 4.558 -0.221 RESID 34 (D): C 178.735 178.735 178.396 0.339 RESID 34 (D): CA 57.332 57.332 56.842 0.490 RESID 34 (D): CB 39.645 39.645 41.045 -1.400 RESID 34 (D): H 7.336 7.336 7.584 -0.248 RESID 35 (L): N 121.739 121.739 121.723 0.016 RESID 35 (L): HA 4.160 4.160 4.295 -0.135 RESID 35 (L): C 177.967 177.967 178.324 -0.357 RESID 35 (L): CA 57.701 57.701 58.164 -0.463 RESID 35 (L): CB 42.251 42.251 41.604 0.647 RESID 35 (L): H 6.746 6.746 7.370 -0.624 RESID 36 (I): N 118.743 118.743 118.328 0.415 RESID 36 (I): HA 3.278 3.278 3.601 -0.323 RESID 36 (I): C 177.319 177.319 178.018 -0.699 RESID 36 (I): CA 66.640 66.640 65.763 0.877 RESID 36 (I): CB 38.389 38.389 37.661 0.728 RESID 36 (I): H 8.091 8.091 7.996 0.095 RESID 37 (T): N 114.997 114.997 116.775 -1.778 RESID 37 (T): HA 3.996 3.996 4.130 -0.134 RESID 37 (T): C 175.733 175.733 176.384 -0.651 RESID 37 (T): CA 66.558 66.558 67.332 -0.774 RESID 37 (T): CB 68.769 68.769 68.777 -0.008 RESID 37 (T): H 8.255 8.255 7.899 0.356 RESID 38 (Y): N 120.803 120.803 123.181 -2.378 RESID 38 (Y): HA 3.948 3.948 4.155 -0.207 RESID 38 (Y): C 178.752 178.752 177.266 1.486 RESID 38 (Y): CA 62.614 62.614 62.196 0.418 RESID 38 (Y): CB 38.703 38.703 38.488 0.215 RESID 38 (Y): H 7.643 7.643 8.135 -0.492 RESID 39 (L): N 119.424 119.424 118.913 0.511 RESID 39 (L): HA 3.449 3.449 3.517 -0.068 RESID 39 (L): C 178.172 178.172 178.910 -0.738 RESID 39 (L): CA 58.015 58.015 58.476 -0.461 RESID 39 (L): CB 41.351 41.351 41.486 -0.135 RESID 39 (L): H 8.163 8.163 8.282 -0.119 RESID 40 (Q): N 116.368 116.368 115.970 0.398 RESID 40 (Q): HA 3.955 3.955 4.083 -0.128 RESID 40 (Q): C 178.087 178.087 177.510 0.577 RESID 40 (Q): CA 59.284 59.284 58.136 1.147 RESID 40 (Q): CB 28.167 28.167 28.512 -0.345 RESID 40 (Q): H 8.608 8.608 8.063 0.545 RESID 41 (K): N 115.406 115.406 119.193 -3.787 RESID 41 (K): HA 4.091 4.091 4.182 -0.091 RESID 41 (K): C 177.524 177.524 177.965 -0.441 RESID 41 (K): CA 57.551 57.551 58.543 -0.992 RESID 41 (K): CB 33.230 33.230 32.762 0.468 RESID 41 (K): H 7.745 7.745 7.645 0.100 RESID 42 (N): N 113.618 113.618 115.356 -1.738 RESID 42 (N): HA 4.638 4.638 4.663 -0.025 RESID 42 (N): C 173.805 173.805 175.150 -1.345 RESID 42 (N): CA 54.753 54.753 54.501 0.252 RESID 42 (N): CB 41.542 41.542 39.836 1.706 RESID 42 (N): H 7.093 7.093 7.862 -0.769 RESID 43 (A): N 123.067 123.067 123.057 0.010 RESID 43 (A): HA 4.584 4.584 4.567 0.017 RESID 43 (A): C 175.698 175.698 176.276 -0.578 RESID 43 (A): CA 51.095 51.095 51.008 0.087 RESID 43 (A): CB 21.834 21.834 19.659 2.175 RESID 43 (A): H 8.173 8.173 7.798 0.375 RESID 44 (D): N 117.619 117.619 119.067 -1.448 RESID 44 (D): HA 4.570 4.570 4.689 -0.119 RESID 44 (D): C 175.954 175.954 177.502 -1.548 RESID 44 (D): CA 52.788 52.788 53.727 -0.939 RESID 44 (D): CB 42.415 42.415 41.783 0.632 RESID 44 (D): H 8.144 8.144 8.360 -0.216 RESID 45 (A): N 121.671 121.671 125.177 -3.506 RESID 45 (A): HA 3.968 3.968 4.085 -0.117 RESID 45 (A): C 180.168 180.168 179.271 0.897 RESID 45 (A): CA 55.799 55.799 54.938 0.861 RESID 45 (A): CB 18.504 18.504 18.333 0.171 RESID 45 (A): H 8.438 8.438 8.570 -0.132 RESID 46 (A): N 120.241 120.241 121.624 -1.383 RESID 46 (A): HA 3.961 3.961 4.190 -0.229 RESID 46 (A): C 180.526 180.526 179.584 0.942 RESID 46 (A): CA 55.299 55.299 54.706 0.593 RESID 46 (A): CB 17.903 17.903 18.125 -0.222 RESID 46 (A): H 8.331 8.331 8.329 0.002 RESID 47 (F): N 122.948 122.948 118.748 4.200 RESID 47 (F): HA 4.290 4.290 4.230 0.060 RESID 47 (F): C 177.558 177.558 176.946 0.612 RESID 47 (F): CA 61.741 61.741 61.649 0.092 RESID 47 (F): CB 39.194 39.194 39.612 -0.418 RESID 47 (F): H 8.123 8.123 8.006 0.117 RESID 48 (L): N 118.692 118.692 118.554 0.138 RESID 48 (L): HA 3.914 3.914 4.219 -0.305 RESID 48 (L): C 179.435 179.435 179.253 0.182 RESID 48 (L): CA 57.974 57.974 57.077 0.897 RESID 48 (L): CB 40.840 40.840 40.863 -0.023 RESID 48 (L): H 8.280 8.280 7.564 0.716 RESID 49 (R): N 117.807 117.807 118.489 -0.682 RESID 49 (R): HA 3.934 3.934 4.046 -0.112 RESID 49 (R): C 180.015 180.015 178.847 1.168 RESID 49 (R): CA 59.502 59.502 59.284 0.218 RESID 49 (R): CB 29.798 29.798 29.994 -0.196 RESID 49 (R): H 8.229 8.229 8.085 0.144 RESID 50 (H): N 121.126 121.126 119.830 1.296 RESID 50 (H): HA 3.886 3.886 4.154 -0.268 RESID 50 (H): C 176.944 176.944 175.860 1.084 RESID 50 (H): CA 59.666 59.666 58.610 1.056 RESID 50 (H): CB 29.968 29.968 29.786 0.182 RESID 50 (H): H 8.101 8.101 7.696 0.406 RESID 51 (W): N 114.844 114.844 116.310 -1.466 RESID 51 (W): HA 4.105 4.105 4.578 -0.473 RESID 51 (W): C 173.481 173.481 175.560 -2.079 RESID 51 (W): CA 57.046 57.046 57.116 -0.070 RESID 51 (W): CB 29.095 29.095 29.758 -0.663 RESID 51 (W): H 7.653 7.653 7.895 -0.242 RESID 52 (K): N 115.576 115.576 114.441 1.135 RESID 52 (K): HA 3.952 3.952 3.913 0.039 RESID 52 (K): C 176.108 176.108 176.172 -0.064 RESID 52 (K): CA 57.223 57.223 57.249 -0.026 RESID 52 (K): CB 28.071 28.071 29.160 -1.089 RESID 52 (K): H 7.511 7.511 7.768 -0.257 RESID 53 (L): N 118.190 118.190 117.384 0.806 RESID 53 (L): HA 4.542 4.542 4.386 0.156 RESID 53 (L): C 175.801 175.801 176.976 -1.175 RESID 53 (L): CA 52.774 52.774 55.054 -2.280 RESID 53 (L): CB 42.784 42.784 41.152 1.632 RESID 53 (L): H 8.737 8.737 8.323 0.414 RESID 54 (T): N 108.341 108.341 113.322 -4.981 RESID 54 (T): HA 4.372 4.372 4.342 0.030 RESID 54 (T): C 174.146 174.146 175.705 -1.559 RESID 54 (T): CA 60.772 60.772 63.188 -2.416 RESID 54 (T): CB 69.970 69.970 69.168 0.802 RESID 54 (T): H 7.110 7.110 7.582 -0.472 RESID 55 (G): N 109.311 109.311 109.252 0.059 RESID 55 (G): C 173.583 173.583 173.704 -0.121 RESID 55 (G): CA 43.985 43.985 44.531 -0.546 RESID 55 (G): H 8.299 8.299 7.677 0.622 RESID 56 (T): N 109.652 109.652 115.523 -5.871 RESID 56 (T): HA 4.222 4.222 4.434 -0.212 RESID 56 (T): CA 61.195 61.195 61.058 0.137 RESID 56 (T): CB 70.257 70.257 70.009 0.248 RESID 56 (T): H 8.153 8.153 8.104 0.049 RESID 57 (N): HA 4.064 4.064 4.409 -0.345 RESID 57 (N): CA 56.882 56.882 56.142 0.740 RESID 57 (N): CB 37.993 37.993 38.281 -0.288 RESID 58 (K): N 118.130 118.130 121.056 -2.926 RESID 58 (K): HA 3.777 3.777 4.083 -0.306 RESID 58 (K): C 178.377 178.377 178.349 0.028 RESID 58 (K): CA 59.502 59.502 59.619 -0.117 RESID 58 (K): CB 32.425 32.425 32.192 0.233 RESID 58 (K): H 8.315 8.315 7.623 0.692 RESID 59 (S): N 115.440 115.440 115.713 -0.273 RESID 59 (S): HA 4.071 4.071 4.298 -0.227 RESID 59 (S): C 176.586 176.586 177.036 -0.450 RESID 59 (S): CA 60.922 60.922 61.181 -0.259 RESID 59 (S): CB 62.942 62.942 63.065 -0.122 RESID 59 (S): H 7.742 7.742 7.710 0.032 RESID 60 (I): N 123.459 123.459 122.997 0.462 RESID 60 (I): HA 3.772 3.772 3.683 0.089 RESID 60 (I): C 177.567 177.567 177.114 0.453 RESID 60 (I): CA 64.751 64.751 65.556 -0.805 RESID 60 (I): CB 38.355 38.355 37.944 0.411 RESID 60 (I): H 8.052 8.052 8.165 -0.113 RESID 61 (R): N 116.845 116.845 118.790 -1.945 RESID 61 (R): HA 3.751 3.751 4.122 -0.371 RESID 61 (R): C 177.336 177.336 178.209 -0.873 RESID 61 (R): CA 59.489 59.489 58.817 0.672 RESID 61 (R): CB 30.002 30.002 29.728 0.274 RESID 61 (R): H 8.151 8.151 7.957 0.194 RESID 62 (K): N 116.070 116.070 119.841 -3.771 RESID 62 (K): HA 4.098 4.098 4.136 -0.038 RESID 62 (K): C 177.592 177.592 178.271 -0.679 RESID 62 (K): CA 57.537 57.537 58.616 -1.079 RESID 62 (K): CB 32.862 32.862 32.086 0.776 RESID 62 (K): H 7.322 7.322 7.788 -0.466 RESID 63 (N): N 115.627 115.627 115.150 0.477 RESID 63 (N): HA 4.686 4.686 4.675 0.011 RESID 63 (N): C 175.101 175.101 175.292 -0.191 RESID 63 (N): CA 53.989 53.989 53.990 -0.001 RESID 63 (N): CB 40.231 40.231 39.200 1.031 RESID 63 (N): H 7.837 7.837 7.798 0.039 RESID 64 (R): N 119.833 119.833 119.775 0.058 RESID 64 (R): HA 4.871 4.871 4.540 0.331 RESID 64 (R): C 175.046 175.046 174.713 0.333 RESID 64 (R): CA 53.637 53.637 54.450 -0.812 RESID 64 (R): CB 31.749 31.749 31.262 0.487 RESID 64 (R): H 8.001 8.001 7.644 0.357 RESID 65 (N): N 120.471 120.471 121.840 -1.369 RESID 65 (N): HA 4.697 4.697 4.723 -0.026 RESID 65 (N): CA 51.310 51.310 53.909 -2.599 RESID 65 (N): CB 39.117 39.117 39.922 -0.805 RESID 65 (N): H 8.537 8.537 8.652 -0.115 RESID 66 (C): HA 3.852 3.852 4.032 -0.180 RESID 66 (C): C 176.023 176.023 176.914 -0.891 RESID 66 (C): CA 64.784 64.784 62.314 2.470 RESID 66 (C): CB 26.788 26.788 27.337 -0.549 RESID 67 (S): N 115.287 115.287 116.474 -1.187 RESID 67 (S): C 177.532 177.532 177.245 0.287 RESID 67 (S): CB 62.148 62.148 62.192 -0.044 RESID 67 (S): H 8.319 8.319 8.462 -0.143 RESID 68 (Q): N 123.110 123.110 119.905 3.205 RESID 68 (Q): HA 4.153 4.153 4.206 -0.053 RESID 68 (Q): C 178.701 178.701 178.599 0.102 RESID 68 (Q): CA 58.615 58.615 58.934 -0.319 RESID 68 (Q): CB 28.262 28.262 28.494 -0.232 RESID 68 (Q): H 8.233 8.233 7.763 0.470 RESID 69 (L): N 119.645 119.645 119.913 -0.268 RESID 69 (L): HA 3.900 3.900 4.002 -0.102 RESID 69 (L): C 178.535 178.535 179.172 -0.637 RESID 69 (L): CA 57.332 57.332 57.682 -0.350 RESID 69 (L): CB 41.965 41.965 41.397 0.568 RESID 69 (L): H 7.721 7.721 7.476 0.245 RESID 70 (I): N 120.437 120.437 120.473 -0.036 RESID 70 (I): HA 3.298 3.298 3.561 -0.263 RESID 70 (I): C 177.336 177.336 177.947 -0.611 RESID 70 (I): CA 66.231 66.231 66.093 0.138 RESID 70 (I): CB 37.734 37.734 37.413 0.321 RESID 70 (I): H 8.458 8.458 8.300 0.158 RESID 71 (A): N 121.825 121.825 121.623 0.202 RESID 71 (A): HA 3.879 3.879 4.021 -0.142 RESID 71 (A): C 180.151 180.151 179.178 0.973 RESID 71 (A): CA 55.244 55.244 54.986 0.258 RESID 71 (A): CB 17.849 17.849 18.186 -0.337 RESID 71 (A): H 7.632 7.632 7.892 -0.260 RESID 72 (A): N 121.620 121.620 121.808 -0.188 RESID 72 (A): HA 1.924 1.924 2.636 -0.712 RESID 72 (A): C 178.786 178.786 178.753 0.033 RESID 72 (A): CA 53.879 53.879 54.270 -0.391 RESID 72 (A): CB 17.248 17.248 17.762 -0.514 RESID 72 (A): H 7.266 7.266 7.701 -0.435 RESID 73 (Y): N 119.594 119.594 119.398 0.196 RESID 73 (Y): HA 4.043 4.043 4.301 -0.258 RESID 73 (Y): C 177.677 177.677 177.917 -0.240 RESID 73 (Y): CA 62.928 62.928 62.128 0.800 RESID 73 (Y): CB 38.989 38.989 38.714 0.275 RESID 73 (Y): H 8.393 8.393 8.063 0.330 RESID 74 (K): N 119.432 119.432 119.946 -0.514 RESID 74 (K): HA 3.654 3.654 3.974 -0.320 RESID 74 (K): C 178.462 178.462 178.651 -0.189 RESID 74 (K): CA 60.690 60.690 60.658 0.032 RESID 74 (K): CB 32.548 32.548 32.331 0.217 RESID 74 (K): H 8.848 8.848 8.283 0.565 RESID 75 (D): N 118.658 118.658 119.535 -0.877 RESID 75 (D): HA 4.501 4.501 4.559 -0.058 RESID 75 (D): C 178.569 178.569 179.052 -0.483 RESID 75 (D): CA 57.783 57.783 57.672 0.111 RESID 75 (D): CB 42.743 42.743 40.712 2.031 RESID 75 (D): H 7.609 7.609 8.120 -0.511 RESID 76 (F): N 120.539 120.539 121.609 -1.070 RESID 76 (F): HA 3.725 3.725 4.109 -0.384 RESID 76 (F): C 178.010 178.010 176.910 1.100 RESID 76 (F): CA 61.315 61.315 60.136 1.179 RESID 76 (F): CB 38.857 38.857 39.112 -0.255 RESID 76 (F): H 8.659 8.659 8.036 0.623 RESID 77 (C): N 116.419 116.419 118.185 -1.766 RESID 77 (C): HA 3.640 3.640 3.845 -0.205 RESID 77 (C): C 176.347 176.347 176.626 -0.279 RESID 77 (C): CA 62.983 62.983 61.516 1.467 RESID 77 (C): CB 27.143 27.143 27.042 0.101 RESID 77 (C): H 8.053 8.053 7.945 0.108 RESID 78 (E): N 117.773 117.773 118.953 -1.180 RESID 78 (E): HA 3.957 3.957 4.256 -0.299 RESID 78 (E): C 177.422 177.422 177.734 -0.312 RESID 78 (E): CA 57.701 57.701 57.942 -0.241 RESID 78 (E): CB 29.750 29.750 29.365 0.385 RESID 78 (E): H 7.814 7.814 8.187 -0.373 RESID 79 (H): N 115.747 115.747 118.037 -2.290 RESID 79 (H): HA 4.590 4.590 4.484 0.106 RESID 79 (H): C 175.733 175.733 175.817 -0.084 RESID 79 (H): CA 56.459 56.459 57.289 -0.830 RESID 79 (H): CB 29.600 29.600 30.608 -1.008 RESID 79 (H): H 7.909 7.909 7.724 0.185 RESID 80 (G): N 109.277 109.277 107.308 1.969 RESID 80 (G): C 174.300 174.300 173.919 0.381 RESID 80 (G): CA 45.909 45.909 44.680 1.229 RESID 80 (G): H 8.060 8.060 7.565 0.495 RESID 81 (T): N 113.584 113.584 114.549 -0.965 RESID 81 (T): HA 4.180 4.180 3.779 0.401 RESID 81 (T): C 174.914 174.914 175.514 -0.600 RESID 81 (T): CA 62.177 62.177 62.948 -0.771 RESID 81 (T): CB 69.656 69.656 68.451 1.205 RESID 81 (T): H 7.858 7.858 7.467 0.391 RESID 82 (K): N 123.391 123.391 127.260 -3.869 RESID 82 (K): HA 4.276 4.276 3.980 0.296 RESID 82 (K): C 176.807 176.807 177.540 -0.733 RESID 82 (K): CA 56.227 56.227 58.672 -2.445 RESID 82 (K): CB 32.698 32.698 32.635 0.063 RESID 82 (K): H 8.304 8.304 8.565 -0.261 RESID 83 (S): N 116.632 116.632 112.894 3.738 RESID 83 (S): HA 4.269 4.269 4.207 0.062 RESID 83 (S): C 175.136 175.136 174.925 0.211 RESID 83 (S): CA 58.670 58.670 59.295 -0.625 RESID 83 (S): CB 63.774 63.774 62.358 1.416 RESID 83 (S): H 8.253 8.253 8.041 0.212 RESID 84 (G): N 110.588 110.588 105.489 5.099 RESID 84 (G): C 174.163 174.163 175.943 -1.780 RESID 84 (G): CA 45.363 45.363 46.054 -0.691 RESID 84 (G): H 8.305 8.305 8.573 -0.268 RESID 85 (L): N 120.752 120.752 119.034 1.718 RESID 85 (L): HA 4.208 4.208 4.144 0.064 RESID 85 (L): C 177.217 177.217 177.737 -0.520 RESID 85 (L): CA 55.190 55.190 56.372 -1.182 RESID 85 (L): CB 42.306 42.306 42.050 0.256 RESID 85 (L): H 7.957 7.957 8.095 -0.138 RESID 86 (N): N 118.981 118.981 113.983 4.998 RESID 86 (N): HA 4.563 4.563 4.965 -0.402 RESID 86 (N): C 174.982 174.982 173.459 1.523 RESID 86 (N): CA 53.333 53.333 51.711 1.622 RESID 86 (N): CB 38.594 38.594 40.694 -2.100 RESID 86 (N): H 8.388 8.388 7.679 0.709 RESID 87 (Q): N 120.769 120.769 119.758 1.011 RESID 87 (Q): HA 4.249 4.249 4.199 0.050 RESID 87 (Q): C 175.323 175.323 175.760 -0.437 RESID 87 (Q): CA 55.626 55.626 57.068 -1.442 RESID 87 (Q): CB 29.695 29.695 29.192 0.503 RESID 87 (Q): H 8.248 8.248 8.484 -0.236 N HA C CA CB H RESID 3 (D): -1.086 -0.203 0.202 0.689 -0.163 -0.505 RESID 4 (S): -1.819 0.041 -0.350 -2.588 0.262 -0.012 RESID 5 (D): 3.606 -0.234 0.992 0.342 0.527 -0.295 RESID 6 (K): 0.644 0.048 -0.720 -2.439 0.384 0.587 RESID 7 (E): 4.114 -0.215 -1.294 -0.911 0.221 -0.359 RESID 8 (K): 2.874 -0.119 0.425 1.016 1.147 -0.218 RESID 9 (E): 1.483 0.132 -1.061 -0.603 0.402 0.403 RESID 10 (N): 1.138 -0.187 0.164 0.268 2.228 -0.762 RESID 11 (G): 6.186 ----- 0.210 0.793 ----- -0.068 RESID 12 (K): -0.439 -0.033 -0.203 0.287 1.662 -0.069 RESID 13 (M): -1.495 -0.068 -0.635 -0.913 -0.124 0.211 RESID 14 (G): -0.757 ----- -0.515 0.362 ----- -0.729 RESID 15 (C): -3.482 -0.368 -1.038 -0.495 1.488 -0.344 RESID 16 (W): -8.192 -0.204 1.750 1.038 -0.095 -0.914 RESID 17 (S): 6.834 -0.093 -0.928 0.451 -0.388 0.575 RESID 18 (I): -2.967 -0.123 -0.397 0.552 0.362 0.119 RESID 19 (E): -0.179 -0.073 0.208 0.886 -0.612 -0.015 RESID 20 (H): 1.876 -0.220 0.097 1.032 2.155 0.005 RESID 21 (V): -0.303 -0.164 ----- 0.319 0.006 -0.245 RESID 22 (E): -0.146 -0.289 0.301 0.974 0.671 0.611 RESID 23 (Q): -1.338 -0.429 0.063 0.596 -0.137 -0.295 RESID 24 (Y): -4.387 -0.008 1.382 0.777 0.941 0.210 RESID 25 (L): 3.391 0.418 0.517 0.902 -0.366 1.112 RESID 26 (G): -0.399 ----- -0.298 0.482 ----- 0.290 RESID 27 (T): -2.265 0.167 1.567 0.009 1.784 0.023 RESID 28 (D): 0.172 -0.263 -0.584 0.258 -0.364 0.132 RESID 29 (E): -1.726 -0.321 0.355 -0.302 -0.297 -0.557 RESID 30 (L): -1.927 -0.569 ----- 1.248 -1.813 -0.734 RESID 31 (P): ----- -0.368 -0.300 -0.072 -0.386 ----- RESID 32 (K): 0.246 -0.158 -0.224 0.019 0.791 0.383 RESID 33 (N): -4.565 -0.128 -0.116 -0.693 0.205 0.478 RESID 34 (D): 0.008 -0.221 0.339 0.490 -1.400 -0.248 RESID 35 (L): 0.016 -0.135 -0.357 -0.463 0.647 -0.624 RESID 36 (I): 0.415 -0.323 -0.699 0.877 0.728 0.095 RESID 37 (T): -1.778 -0.134 -0.651 -0.774 -0.008 0.356 RESID 38 (Y): -2.378 -0.207 1.486 0.418 0.215 -0.492 RESID 39 (L): 0.511 -0.068 -0.738 -0.461 -0.135 -0.119 RESID 40 (Q): 0.398 -0.128 0.577 1.147 -0.345 0.545 RESID 41 (K): -3.787 -0.091 -0.441 -0.992 0.468 0.100 RESID 42 (N): -1.738 -0.025 -1.345 0.252 1.706 -0.769 RESID 43 (A): 0.010 0.017 -0.578 0.087 2.175 0.375 RESID 44 (D): -1.448 -0.119 -1.548 -0.939 0.632 -0.216 RESID 45 (A): -3.506 -0.117 0.897 0.861 0.171 -0.132 RESID 46 (A): -1.383 -0.229 0.942 0.593 -0.222 0.002 RESID 47 (F): 4.200 0.060 0.612 0.092 -0.418 0.117 RESID 48 (L): 0.138 -0.305 0.182 0.897 -0.023 0.716 RESID 49 (R): -0.682 -0.112 1.168 0.218 -0.196 0.144 RESID 50 (H): 1.296 -0.268 1.084 1.056 0.182 0.406 RESID 51 (W): -1.466 -0.473 -2.079 -0.070 -0.663 -0.242 RESID 52 (K): 1.135 0.039 -0.064 -0.026 -1.089 -0.257 RESID 53 (L): 0.806 0.156 -1.175 -2.280 1.632 0.414 RESID 54 (T): -4.981 0.030 -1.559 -2.416 0.802 -0.472 RESID 55 (G): 0.059 ----- -0.121 -0.546 ----- 0.622 RESID 56 (T): -5.871 -0.212 ----- 0.137 0.248 0.049 RESID 57 (N): ----- -0.345 ----- 0.740 -0.288 ----- RESID 58 (K): -2.926 -0.306 0.028 -0.117 0.233 0.692 RESID 59 (S): -0.273 -0.227 -0.450 -0.259 -0.122 0.032 RESID 60 (I): 0.462 0.089 0.453 -0.805 0.411 -0.113 RESID 61 (R): -1.945 -0.371 -0.873 0.672 0.274 0.194 RESID 62 (K): -3.771 -0.038 -0.679 -1.079 0.776 -0.466 RESID 63 (N): 0.477 0.011 -0.191 -0.001 1.031 0.039 RESID 64 (R): 0.058 0.331 0.333 -0.812 0.487 0.357 RESID 65 (N): -1.369 -0.026 ----- -2.599 -0.805 -0.115 RESID 66 (C): ----- -0.180 -0.891 2.470 -0.549 ----- RESID 67 (S): -1.187 ----- 0.287 ----- -0.044 -0.143 RESID 68 (Q): 3.205 -0.053 0.102 -0.319 -0.232 0.470 RESID 69 (L): -0.268 -0.102 -0.637 -0.350 0.568 0.245 RESID 70 (I): -0.036 -0.263 -0.611 0.138 0.321 0.158 RESID 71 (A): 0.202 -0.142 0.973 0.258 -0.337 -0.260 RESID 72 (A): -0.188 -0.712 0.033 -0.391 -0.514 -0.435 RESID 73 (Y): 0.196 -0.258 -0.240 0.800 0.275 0.330 RESID 74 (K): -0.514 -0.320 -0.189 0.032 0.217 0.565 RESID 75 (D): -0.877 -0.058 -0.483 0.111 2.031 -0.511 RESID 76 (F): -1.070 -0.384 1.100 1.179 -0.255 0.623 RESID 77 (C): -1.766 -0.205 -0.279 1.467 0.101 0.108 RESID 78 (E): -1.180 -0.299 -0.312 -0.241 0.385 -0.373 RESID 79 (H): -2.290 0.106 -0.084 -0.830 -1.008 0.185 RESID 80 (G): 1.969 ----- 0.381 1.229 ----- 0.495 RESID 81 (T): -0.965 0.401 -0.600 -0.771 1.205 0.391 RESID 82 (K): -3.869 0.296 -0.733 -2.445 0.063 -0.261 RESID 83 (S): 3.738 0.062 0.211 -0.625 1.416 0.212 RESID 84 (G): 5.099 ----- -1.780 -0.691 ----- -0.268 RESID 85 (L): 1.718 0.064 -0.520 -1.182 0.256 -0.138 RESID 86 (N): 4.998 -0.402 1.523 1.622 -2.100 0.709 RESID 87 (Q): 1.011 0.050 -0.437 -1.442 0.503 -0.236 DATA CS_STAT_INFO N RMS: 2.599 ppm Count: 83 Average Difference: 0.330 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 91 Average Difference: 0.087 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 81 Average Difference: 0.104 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 85 Average Difference: 0.017 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 80 Average Difference: -0.248 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 83 Average Difference: -0.023 +/- 0.414 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 127.114 -5.000 RESID 2 (K): HA 4.229 4.229 4.402 -0.173 RESID 2 (K): C 176.466 176.466 176.316 0.150 RESID 2 (K): CA 56.363 56.363 56.110 0.253 RESID 2 (K): CB 33.080 33.080 31.794 1.286 RESID 2 (K): H 8.503 8.503 8.719 -0.216 RESID 3 (D): N 121.910 121.910 125.298 -3.388 RESID 3 (D): HA 4.447 4.447 4.428 0.019 RESID 3 (D): C 176.534 176.534 177.953 -1.419 RESID 3 (D): CA 54.971 54.971 56.891 -1.920 RESID 3 (D): CB 40.832 40.832 40.671 0.161 RESID 3 (D): H 8.282 8.282 8.403 -0.121 RESID 4 (S): N 115.202 115.202 114.427 0.775 RESID 4 (S): HA 4.271 4.271 4.200 0.071 RESID 4 (S): C 174.641 174.641 175.218 -0.577 RESID 4 (S): CA 58.820 58.820 60.556 -1.736 RESID 4 (S): CB 63.542 63.542 63.355 0.187 RESID 4 (S): H 8.122 8.122 8.641 -0.519 RESID 5 (D): N 122.233 122.233 119.189 3.044 RESID 5 (D): HA 4.488 4.488 4.897 -0.409 RESID 5 (D): C 176.466 176.466 175.925 0.541 RESID 5 (D): CA 54.862 54.862 54.380 0.482 RESID 5 (D): CB 40.777 40.777 40.595 0.182 RESID 5 (D): H 8.214 8.214 7.708 0.506 RESID 6 (K): N 120.565 120.565 121.011 -0.446 RESID 6 (K): HA 4.147 4.147 4.040 0.107 RESID 6 (K): C 176.867 176.867 177.774 -0.907 RESID 6 (K): CA 56.538 56.538 59.412 -2.874 RESID 6 (K): CB 33.002 33.002 32.715 0.287 RESID 6 (K): H 7.948 7.948 7.478 0.470 RESID 7 (E): N 121.169 121.169 115.352 5.817 RESID 7 (E): HA 4.119 4.119 4.427 -0.308 RESID 7 (E): C 176.415 176.415 177.449 -1.034 RESID 7 (E): CA 56.647 56.647 56.684 -0.037 RESID 7 (E): CB 29.992 29.992 29.395 0.598 RESID 7 (E): H 8.221 8.221 8.525 -0.304 RESID 8 (K): N 121.501 121.501 122.535 -1.034 RESID 8 (K): HA 4.186 4.186 4.381 -0.195 RESID 8 (K): C 176.560 176.560 175.743 0.817 RESID 8 (K): CA 56.238 56.238 54.832 1.406 RESID 8 (K): CB 33.082 33.082 31.483 1.599 RESID 8 (K): H 8.075 8.075 7.936 0.139 RESID 9 (E): N 121.688 121.688 123.306 -1.618 RESID 9 (E): HA 4.146 4.146 4.187 -0.041 RESID 9 (E): C 175.306 175.306 175.640 -0.334 RESID 9 (E): CA 56.554 56.554 57.374 -0.820 RESID 9 (E): CB 30.623 30.623 30.121 0.502 RESID 9 (E): H 8.283 8.283 7.705 0.578 RESID 10 (N): N 124.685 124.685 123.423 1.262 RESID 10 (N): HA 4.337 4.337 4.791 -0.454 RESID 10 (N): C 176.279 176.279 175.271 1.008 RESID 10 (N): CA 54.753 54.753 52.423 2.330 RESID 10 (N): CB 40.723 40.723 39.920 0.803 RESID 10 (N): H 7.949 7.949 8.356 -0.407 RESID 11 (G): N 114.180 114.180 109.960 4.220 RESID 11 (G): C 174.419 174.419 174.090 0.329 RESID 11 (G): CA 45.527 45.527 45.050 0.477 RESID 11 (G): H 8.212 8.212 8.612 -0.400 RESID 12 (K): N 120.650 120.650 120.890 -0.240 RESID 12 (K): HA 4.186 4.186 4.259 -0.073 RESID 12 (K): C 176.406 176.406 177.042 -0.636 RESID 12 (K): CA 56.265 56.265 56.458 -0.193 RESID 12 (K): CB 33.002 33.002 32.657 0.345 RESID 12 (K): H 8.191 8.191 8.288 -0.097 RESID 13 (M): N 120.939 120.939 120.213 0.726 RESID 13 (M): HA 4.296 4.296 4.666 -0.370 RESID 13 (M): C 176.355 176.355 177.244 -0.889 RESID 13 (M): CA 55.176 55.176 55.576 -0.400 RESID 13 (M): CB 32.875 32.875 34.100 -1.225 RESID 13 (M): H 8.201 8.201 8.112 0.089 RESID 14 (G): N 109.158 109.158 106.758 2.400 RESID 14 (G): C 173.088 173.088 173.783 -0.695 RESID 14 (G): CA 44.885 44.885 44.977 -0.092 RESID 14 (G): H 7.737 7.737 8.560 -0.823 RESID 15 (C): N 116.564 116.564 119.491 -2.927 RESID 15 (C): HA 3.886 3.886 4.388 -0.502 RESID 15 (C): C 173.720 173.720 175.192 -1.472 RESID 15 (C): CA 57.742 57.742 57.760 -0.018 RESID 15 (C): CB 27.361 27.361 25.255 2.106 RESID 15 (C): H 6.996 6.996 7.828 -0.832 RESID 16 (W): N 118.113 118.113 124.196 -6.083 RESID 16 (W): HA 4.539 4.539 4.753 -0.214 RESID 16 (W): C 177.733 177.733 175.972 1.761 RESID 16 (W): CA 57.032 57.032 55.604 1.428 RESID 16 (W): CB 30.282 30.282 30.331 -0.049 RESID 16 (W): H 6.691 6.691 7.862 -1.171 RESID 17 (S): N 121.782 121.782 115.274 6.508 RESID 17 (S): HA 4.590 4.590 4.633 -0.043 RESID 17 (S): C 175.037 175.037 176.223 -1.186 RESID 17 (S): CA 57.892 57.892 57.534 0.358 RESID 17 (S): CB 64.225 64.225 64.165 0.060 RESID 17 (S): H 9.164 9.164 8.573 0.591 RESID 18 (I): N 122.378 122.378 125.164 -2.786 RESID 18 (I): HA 3.770 3.770 3.912 -0.142 RESID 18 (I): C 177.541 177.541 177.876 -0.335 RESID 18 (I): CA 65.208 65.208 64.586 0.622 RESID 18 (I): CB 37.488 37.488 37.260 0.228 RESID 18 (I): H 9.017 9.017 8.797 0.220 RESID 19 (E): N 118.734 118.734 118.778 -0.044 RESID 19 (E): HA 4.051 4.051 4.255 -0.204 RESID 19 (E): C 178.923 178.923 178.814 0.109 RESID 19 (E): CA 60.065 60.065 59.156 0.909 RESID 19 (E): CB 28.540 28.540 28.961 -0.421 RESID 19 (E): H 8.838 8.838 8.876 -0.038 RESID 20 (H): N 121.433 121.433 119.460 1.973 RESID 20 (H): HA 4.091 4.091 4.103 -0.012 RESID 20 (H): C 177.234 177.234 177.015 0.219 RESID 20 (H): CA 60.471 60.471 59.245 1.226 RESID 20 (H): CB 31.538 31.538 29.328 2.210 RESID 20 (H): H 8.073 8.073 8.142 -0.069 RESID 21 (V): N 118.624 118.624 119.000 -0.376 RESID 21 (V): HA 3.004 3.004 3.131 -0.127 RESID 21 (V): CA 66.640 66.640 66.650 -0.010 RESID 21 (V): CB 31.183 31.183 31.648 -0.466 RESID 21 (V): H 7.716 7.716 7.859 -0.143 RESID 22 (E): N 116.998 116.998 116.512 0.486 RESID 22 (E): HA 3.626 3.626 3.893 -0.267 RESID 22 (E): C 178.718 178.718 178.108 0.610 RESID 22 (E): CA 59.884 59.884 58.832 1.052 RESID 22 (E): CB 29.859 29.859 29.410 0.449 RESID 22 (E): H 8.585 8.585 8.056 0.529 RESID 23 (Q): N 115.542 115.542 117.215 -1.673 RESID 23 (Q): HA 3.722 3.722 4.196 -0.474 RESID 23 (Q): C 177.763 177.763 177.679 0.084 RESID 23 (Q): CA 57.878 57.878 57.141 0.737 RESID 23 (Q): CB 29.012 29.012 29.344 -0.332 RESID 23 (Q): H 7.515 7.515 7.842 -0.327 RESID 24 (Y): N 112.086 112.086 115.695 -3.609 RESID 24 (Y): HA 4.406 4.406 4.319 0.087 RESID 24 (Y): C 176.897 176.897 176.214 0.683 RESID 24 (Y): CA 58.520 58.520 57.778 0.742 RESID 24 (Y): CB 39.767 39.767 38.486 1.281 RESID 24 (Y): H 7.797 7.797 7.672 0.125 RESID 25 (L): N 124.285 124.285 120.487 3.798 RESID 25 (L): HA 4.426 4.426 4.157 0.269 RESID 25 (L): C 178.206 178.206 177.522 0.684 RESID 25 (L): CA 57.223 57.223 56.120 1.103 RESID 25 (L): CB 40.655 40.655 41.392 -0.737 RESID 25 (L): H 8.611 8.611 7.592 1.019 RESID 26 (G): N 112.197 112.197 112.039 0.158 RESID 26 (G): C 174.078 174.078 174.718 -0.640 RESID 26 (G): CA 44.967 44.967 44.742 0.225 RESID 26 (G): H 8.927 8.927 8.147 0.780 RESID 27 (T): N 111.235 111.235 114.549 -3.314 RESID 27 (T): HA 4.679 4.679 4.485 0.194 RESID 27 (T): C 176.040 176.040 173.547 2.493 RESID 27 (T): CA 60.635 60.635 60.992 -0.357 RESID 27 (T): CB 72.509 72.509 71.331 1.178 RESID 27 (T): H 7.642 7.642 7.568 0.074 RESID 28 (D): N 119.211 119.211 118.054 1.157 RESID 28 (D): HA 4.180 4.180 4.598 -0.418 RESID 28 (D): C 177.080 177.080 177.039 0.041 RESID 28 (D): CA 56.882 56.882 55.114 1.768 RESID 28 (D): CB 40.286 40.286 41.277 -0.991 RESID 28 (D): H 8.746 8.746 8.471 0.275 RESID 29 (E): N 116.206 116.206 119.554 -3.348 RESID 29 (E): HA 3.907 3.907 4.219 -0.312 RESID 29 (E): C 176.859 176.859 176.992 -0.133 RESID 29 (E): CA 57.059 57.059 57.789 -0.730 RESID 29 (E): CB 30.048 30.048 30.471 -0.423 RESID 29 (E): H 7.549 7.549 7.680 -0.131 RESID 30 (L): N 117.943 117.943 120.981 -3.038 RESID 30 (L): HA 4.204 4.204 4.700 -0.496 RESID 30 (L): CA 53.214 53.214 51.010 2.204 RESID 30 (L): CB 41.569 41.569 42.653 -1.083 RESID 30 (L): H 6.896 6.896 7.560 -0.664 RESID 31 (P): HA 4.235 4.235 4.955 -0.720 RESID 31 (P): C 177.690 177.690 178.134 -0.444 RESID 31 (P): CA 62.587 62.587 62.141 0.446 RESID 31 (P): CB 32.234 32.234 32.716 -0.482 RESID 32 (K): N 122.003 122.003 123.135 -1.132 RESID 32 (K): HA 3.661 3.661 3.791 -0.130 RESID 32 (K): C 178.650 178.650 178.650 0.000 RESID 32 (K): CA 60.799 60.799 60.575 0.224 RESID 32 (K): CB 32.930 32.930 32.081 0.849 RESID 32 (K): H 9.005 9.005 8.624 0.381 RESID 33 (N): N 112.554 112.554 115.867 -3.313 RESID 33 (N): HA 4.296 4.296 4.654 -0.358 RESID 33 (N): C 177.166 177.166 177.287 -0.121 RESID 33 (N): CA 56.227 56.227 56.526 -0.299 RESID 33 (N): CB 38.375 38.375 38.416 -0.041 RESID 33 (N): H 9.009 9.009 8.406 0.603 RESID 34 (D): N 119.628 119.628 119.327 0.301 RESID 34 (D): HA 4.337 4.337 4.589 -0.252 RESID 34 (D): C 178.735 178.735 178.283 0.452 RESID 34 (D): CA 57.332 57.332 56.550 0.782 RESID 34 (D): CB 39.645 39.645 40.952 -1.307 RESID 34 (D): H 7.336 7.336 7.624 -0.288 RESID 35 (L): N 121.739 121.739 122.123 -0.384 RESID 35 (L): HA 4.160 4.160 4.319 -0.159 RESID 35 (L): C 177.967 177.967 178.236 -0.269 RESID 35 (L): CA 57.701 57.701 58.209 -0.508 RESID 35 (L): CB 42.251 42.251 41.685 0.566 RESID 35 (L): H 6.746 6.746 7.601 -0.855 RESID 36 (I): N 118.743 118.743 118.483 0.260 RESID 36 (I): HA 3.278 3.278 3.640 -0.362 RESID 36 (I): C 177.319 177.319 178.028 -0.709 RESID 36 (I): CA 66.640 66.640 65.793 0.847 RESID 36 (I): CB 38.389 38.389 37.696 0.693 RESID 36 (I): H 8.091 8.091 8.011 0.080 RESID 37 (T): N 114.997 114.997 116.994 -1.997 RESID 37 (T): HA 3.996 3.996 4.077 -0.081 RESID 37 (T): C 175.733 175.733 176.442 -0.709 RESID 37 (T): CA 66.558 66.558 67.341 -0.783 RESID 37 (T): CB 68.769 68.769 68.746 0.023 RESID 37 (T): H 8.255 8.255 8.097 0.158 RESID 38 (Y): N 120.803 120.803 122.881 -2.078 RESID 38 (Y): HA 3.948 3.948 4.149 -0.201 RESID 38 (Y): C 178.752 178.752 177.107 1.645 RESID 38 (Y): CA 62.614 62.614 62.145 0.469 RESID 38 (Y): CB 38.703 38.703 38.401 0.302 RESID 38 (Y): H 7.643 7.643 8.068 -0.425 RESID 39 (L): N 119.424 119.424 117.732 1.692 RESID 39 (L): HA 3.449 3.449 3.613 -0.164 RESID 39 (L): C 178.172 178.172 178.997 -0.825 RESID 39 (L): CA 58.015 58.015 57.675 0.340 RESID 39 (L): CB 41.351 41.351 41.605 -0.254 RESID 39 (L): H 8.163 8.163 8.055 0.108 RESID 40 (Q): N 116.368 116.368 115.225 1.143 RESID 40 (Q): HA 3.955 3.955 4.149 -0.194 RESID 40 (Q): C 178.087 178.087 177.361 0.726 RESID 40 (Q): CA 59.284 59.284 57.745 1.539 RESID 40 (Q): CB 28.167 28.167 28.721 -0.555 RESID 40 (Q): H 8.608 8.608 8.106 0.502 RESID 41 (K): N 115.406 115.406 119.264 -3.858 RESID 41 (K): HA 4.091 4.091 4.190 -0.099 RESID 41 (K): C 177.524 177.524 177.740 -0.216 RESID 41 (K): CA 57.551 57.551 58.163 -0.612 RESID 41 (K): CB 33.230 33.230 32.612 0.618 RESID 41 (K): H 7.745 7.745 7.813 -0.068 RESID 42 (N): N 113.618 113.618 114.799 -1.181 RESID 42 (N): HA 4.638 4.638 4.584 0.054 RESID 42 (N): C 173.805 173.805 174.706 -0.901 RESID 42 (N): CA 54.753 54.753 54.194 0.559 RESID 42 (N): CB 41.542 41.542 40.009 1.533 RESID 42 (N): H 7.093 7.093 7.882 -0.789 RESID 43 (A): N 123.067 123.067 121.812 1.255 RESID 43 (A): HA 4.584 4.584 4.419 0.165 RESID 43 (A): C 175.698 175.698 175.756 -0.058 RESID 43 (A): CA 51.095 51.095 50.650 0.445 RESID 43 (A): CB 21.834 21.834 19.641 2.193 RESID 43 (A): H 8.173 8.173 7.284 0.889 RESID 44 (D): N 117.619 117.619 119.215 -1.596 RESID 44 (D): HA 4.570 4.570 4.589 -0.019 RESID 44 (D): C 175.954 175.954 177.592 -1.638 RESID 44 (D): CA 52.788 52.788 54.036 -1.248 RESID 44 (D): CB 42.415 42.415 42.010 0.405 RESID 44 (D): H 8.144 8.144 8.245 -0.101 RESID 45 (A): N 121.671 121.671 124.052 -2.381 RESID 45 (A): HA 3.968 3.968 4.089 -0.121 RESID 45 (A): C 180.168 180.168 179.244 0.924 RESID 45 (A): CA 55.799 55.799 55.066 0.733 RESID 45 (A): CB 18.504 18.504 18.580 -0.076 RESID 45 (A): H 8.438 8.438 8.571 -0.133 RESID 46 (A): N 120.241 120.241 121.241 -1.000 RESID 46 (A): HA 3.961 3.961 4.176 -0.215 RESID 46 (A): C 180.526 180.526 179.547 0.979 RESID 46 (A): CA 55.299 55.299 54.746 0.553 RESID 46 (A): CB 17.903 17.903 18.093 -0.190 RESID 46 (A): H 8.331 8.331 8.480 -0.149 RESID 47 (F): N 122.948 122.948 119.089 3.859 RESID 47 (F): HA 4.290 4.290 4.165 0.125 RESID 47 (F): C 177.558 177.558 177.136 0.422 RESID 47 (F): CA 61.741 61.741 61.774 -0.033 RESID 47 (F): CB 39.194 39.194 39.376 -0.182 RESID 47 (F): H 8.123 8.123 7.660 0.463 RESID 48 (L): N 118.692 118.692 119.197 -0.505 RESID 48 (L): HA 3.914 3.914 4.165 -0.251 RESID 48 (L): C 179.435 179.435 179.385 0.050 RESID 48 (L): CA 57.974 57.974 57.723 0.251 RESID 48 (L): CB 40.840 40.840 40.841 -0.001 RESID 48 (L): H 8.280 8.280 7.556 0.724 RESID 49 (R): N 117.807 117.807 117.965 -0.158 RESID 49 (R): HA 3.934 3.934 3.992 -0.058 RESID 49 (R): C 180.015 180.015 178.909 1.106 RESID 49 (R): CA 59.502 59.502 59.344 0.158 RESID 49 (R): CB 29.798 29.798 29.955 -0.157 RESID 49 (R): H 8.229 8.229 8.194 0.035 RESID 50 (H): N 121.126 121.126 118.694 2.432 RESID 50 (H): HA 3.886 3.886 4.223 -0.337 RESID 50 (H): C 176.944 176.944 176.052 0.892 RESID 50 (H): CA 59.666 59.666 58.543 1.123 RESID 50 (H): CB 29.968 29.968 29.931 0.037 RESID 50 (H): H 8.101 8.101 7.723 0.378 RESID 51 (W): N 114.844 114.844 116.933 -2.089 RESID 51 (W): HA 4.105 4.105 4.683 -0.578 RESID 51 (W): C 173.481 173.481 175.052 -1.571 RESID 51 (W): CA 57.046 57.046 57.215 -0.169 RESID 51 (W): CB 29.095 29.095 29.986 -0.891 RESID 51 (W): H 7.653 7.653 7.622 0.031 RESID 52 (K): N 115.576 115.576 113.793 1.783 RESID 52 (K): HA 3.952 3.952 3.913 0.039 RESID 52 (K): C 176.108 176.108 176.265 -0.157 RESID 52 (K): CA 57.223 57.223 57.158 0.065 RESID 52 (K): CB 28.071 28.071 29.218 -1.147 RESID 52 (K): H 7.511 7.511 7.843 -0.332 RESID 53 (L): N 118.190 118.190 116.462 1.728 RESID 53 (L): HA 4.542 4.542 4.459 0.083 RESID 53 (L): C 175.801 175.801 176.998 -1.197 RESID 53 (L): CA 52.774 52.774 54.824 -2.050 RESID 53 (L): CB 42.784 42.784 40.803 1.981 RESID 53 (L): H 8.737 8.737 8.310 0.427 RESID 54 (T): N 108.341 108.341 113.425 -5.084 RESID 54 (T): HA 4.372 4.372 4.325 0.047 RESID 54 (T): C 174.146 174.146 175.841 -1.695 RESID 54 (T): CA 60.772 60.772 62.577 -1.805 RESID 54 (T): CB 69.970 69.970 69.071 0.899 RESID 54 (T): H 7.110 7.110 7.876 -0.766 RESID 55 (G): N 109.311 109.311 109.598 -0.287 RESID 55 (G): C 173.583 173.583 173.824 -0.241 RESID 55 (G): CA 43.985 43.985 44.438 -0.453 RESID 55 (G): H 8.299 8.299 7.789 0.510 RESID 56 (T): N 109.652 109.652 113.953 -4.301 RESID 56 (T): HA 4.222 4.222 4.287 -0.065 RESID 56 (T): CA 61.195 61.195 61.359 -0.164 RESID 56 (T): CB 70.257 70.257 70.478 -0.221 RESID 56 (T): H 8.153 8.153 8.023 0.130 RESID 57 (N): HA 4.064 4.064 4.448 -0.384 RESID 57 (N): CA 56.882 56.882 56.025 0.857 RESID 57 (N): CB 37.993 37.993 38.535 -0.542 RESID 58 (K): N 118.130 118.130 119.892 -1.762 RESID 58 (K): HA 3.777 3.777 4.004 -0.227 RESID 58 (K): C 178.377 178.377 178.699 -0.322 RESID 58 (K): CA 59.502 59.502 59.974 -0.472 RESID 58 (K): CB 32.425 32.425 32.242 0.183 RESID 58 (K): H 8.315 8.315 7.686 0.629 RESID 59 (S): N 115.440 115.440 115.054 0.386 RESID 59 (S): HA 4.071 4.071 4.265 -0.194 RESID 59 (S): C 176.586 176.586 176.691 -0.105 RESID 59 (S): CA 60.922 60.922 60.950 -0.028 RESID 59 (S): CB 62.942 62.942 62.539 0.403 RESID 59 (S): H 7.742 7.742 7.717 0.025 RESID 60 (I): N 123.459 123.459 122.215 1.244 RESID 60 (I): HA 3.772 3.772 3.700 0.072 RESID 60 (I): C 177.567 177.567 177.633 -0.066 RESID 60 (I): CA 64.751 64.751 65.436 -0.685 RESID 60 (I): CB 38.355 38.355 37.793 0.562 RESID 60 (I): H 8.052 8.052 7.924 0.128 RESID 61 (R): N 116.845 116.845 119.036 -2.191 RESID 61 (R): HA 3.751 3.751 4.075 -0.324 RESID 61 (R): C 177.336 177.336 177.866 -0.530 RESID 61 (R): CA 59.489 59.489 58.986 0.503 RESID 61 (R): CB 30.002 30.002 29.827 0.175 RESID 61 (R): H 8.151 8.151 8.362 -0.211 RESID 62 (K): N 116.070 116.070 120.263 -4.193 RESID 62 (K): HA 4.098 4.098 4.115 -0.017 RESID 62 (K): C 177.592 177.592 178.259 -0.667 RESID 62 (K): CA 57.537 57.537 58.580 -1.043 RESID 62 (K): CB 32.862 32.862 32.084 0.778 RESID 62 (K): H 7.322 7.322 7.709 -0.387 RESID 63 (N): N 115.627 115.627 116.031 -0.404 RESID 63 (N): HA 4.686 4.686 4.642 0.044 RESID 63 (N): C 175.101 175.101 176.772 -1.671 RESID 63 (N): CA 53.989 53.989 55.020 -1.032 RESID 63 (N): CB 40.231 40.231 39.286 0.945 RESID 63 (N): H 7.837 7.837 8.057 -0.220 RESID 64 (R): N 119.833 119.833 120.908 -1.075 RESID 64 (R): HA 4.871 4.871 4.387 0.484 RESID 64 (R): C 175.046 175.046 175.324 -0.278 RESID 64 (R): CA 53.637 53.637 55.541 -1.904 RESID 64 (R): CB 31.749 31.749 29.798 1.951 RESID 64 (R): H 8.001 8.001 8.201 -0.200 RESID 65 (N): N 120.471 120.471 122.199 -1.728 RESID 65 (N): HA 4.697 4.697 4.846 -0.149 RESID 65 (N): CA 51.310 51.310 53.201 -1.891 RESID 65 (N): CB 39.117 39.117 40.434 -1.317 RESID 65 (N): H 8.537 8.537 8.662 -0.125 RESID 66 (C): HA 3.852 3.852 4.102 -0.250 RESID 66 (C): C 176.023 176.023 176.606 -0.583 RESID 66 (C): CA 64.784 64.784 62.261 2.523 RESID 66 (C): CB 26.788 26.788 27.276 -0.488 RESID 67 (S): N 115.287 115.287 116.586 -1.299 RESID 67 (S): C 177.532 177.532 177.061 0.471 RESID 67 (S): CB 62.148 62.148 62.192 -0.044 RESID 67 (S): H 8.319 8.319 8.505 -0.186 RESID 68 (Q): N 123.110 123.110 119.832 3.278 RESID 68 (Q): HA 4.153 4.153 4.216 -0.063 RESID 68 (Q): C 178.701 178.701 178.506 0.195 RESID 68 (Q): CA 58.615 58.615 58.410 0.205 RESID 68 (Q): CB 28.262 28.262 28.320 -0.058 RESID 68 (Q): H 8.233 8.233 7.725 0.508 RESID 69 (L): N 119.645 119.645 120.681 -1.036 RESID 69 (L): HA 3.900 3.900 4.051 -0.151 RESID 69 (L): C 178.535 178.535 179.113 -0.578 RESID 69 (L): CA 57.332 57.332 57.769 -0.437 RESID 69 (L): CB 41.965 41.965 41.504 0.461 RESID 69 (L): H 7.721 7.721 7.404 0.317 RESID 70 (I): N 120.437 120.437 119.901 0.536 RESID 70 (I): HA 3.298 3.298 3.575 -0.277 RESID 70 (I): C 177.336 177.336 177.930 -0.594 RESID 70 (I): CA 66.231 66.231 65.977 0.254 RESID 70 (I): CB 37.734 37.734 37.368 0.366 RESID 70 (I): H 8.458 8.458 8.341 0.117 RESID 71 (A): N 121.825 121.825 121.607 0.218 RESID 71 (A): HA 3.879 3.879 4.004 -0.125 RESID 71 (A): C 180.151 180.151 179.291 0.860 RESID 71 (A): CA 55.244 55.244 55.173 0.070 RESID 71 (A): CB 17.849 17.849 17.957 -0.108 RESID 71 (A): H 7.632 7.632 7.967 -0.335 RESID 72 (A): N 121.620 121.620 121.215 0.405 RESID 72 (A): HA 1.924 1.924 2.697 -0.773 RESID 72 (A): C 178.786 178.786 178.783 0.003 RESID 72 (A): CA 53.879 53.879 54.206 -0.327 RESID 72 (A): CB 17.248 17.248 17.948 -0.700 RESID 72 (A): H 7.266 7.266 7.701 -0.435 RESID 73 (Y): N 119.594 119.594 119.850 -0.256 RESID 73 (Y): HA 4.043 4.043 4.236 -0.193 RESID 73 (Y): C 177.677 177.677 177.870 -0.193 RESID 73 (Y): CA 62.928 62.928 62.365 0.563 RESID 73 (Y): CB 38.989 38.989 38.733 0.257 RESID 73 (Y): H 8.393 8.393 8.148 0.245 RESID 74 (K): N 119.432 119.432 118.448 0.984 RESID 74 (K): HA 3.654 3.654 3.935 -0.281 RESID 74 (K): C 178.462 178.462 178.708 -0.246 RESID 74 (K): CA 60.690 60.690 60.383 0.307 RESID 74 (K): CB 32.548 32.548 32.158 0.390 RESID 74 (K): H 8.848 8.848 8.308 0.540 RESID 75 (D): N 118.658 118.658 119.606 -0.948 RESID 75 (D): HA 4.501 4.501 4.569 -0.068 RESID 75 (D): C 178.569 178.569 178.626 -0.057 RESID 75 (D): CA 57.783 57.783 57.576 0.207 RESID 75 (D): CB 42.743 42.743 41.109 1.634 RESID 75 (D): H 7.609 7.609 8.062 -0.453 RESID 76 (F): N 120.539 120.539 120.491 0.048 RESID 76 (F): HA 3.725 3.725 4.199 -0.474 RESID 76 (F): C 178.010 178.010 177.495 0.515 RESID 76 (F): CA 61.315 61.315 60.709 0.606 RESID 76 (F): CB 38.857 38.857 38.808 0.049 RESID 76 (F): H 8.659 8.659 8.004 0.655 RESID 77 (C): N 116.419 116.419 116.532 -0.113 RESID 77 (C): HA 3.640 3.640 3.798 -0.158 RESID 77 (C): C 176.347 176.347 176.910 -0.563 RESID 77 (C): CA 62.983 62.983 63.429 -0.446 RESID 77 (C): CB 27.143 27.143 27.413 -0.271 RESID 77 (C): H 8.053 8.053 7.983 0.070 RESID 78 (E): N 117.773 117.773 118.320 -0.547 RESID 78 (E): HA 3.957 3.957 4.293 -0.336 RESID 78 (E): C 177.422 177.422 177.486 -0.064 RESID 78 (E): CA 57.701 57.701 58.090 -0.389 RESID 78 (E): CB 29.750 29.750 29.404 0.346 RESID 78 (E): H 7.814 7.814 8.027 -0.213 RESID 79 (H): N 115.747 115.747 118.347 -2.600 RESID 79 (H): HA 4.590 4.590 4.438 0.152 RESID 79 (H): C 175.733 175.733 175.893 -0.160 RESID 79 (H): CA 56.459 56.459 57.783 -1.324 RESID 79 (H): CB 29.600 29.600 31.011 -1.411 RESID 79 (H): H 7.909 7.909 8.033 -0.124 RESID 80 (G): N 109.277 109.277 106.926 2.351 RESID 80 (G): C 174.300 174.300 173.468 0.832 RESID 80 (G): CA 45.909 45.909 44.671 1.238 RESID 80 (G): H 8.060 8.060 7.623 0.437 RESID 81 (T): N 113.584 113.584 113.231 0.353 RESID 81 (T): HA 4.180 4.180 2.853 1.327 RESID 81 (T): C 174.914 174.914 173.972 0.942 RESID 81 (T): CA 62.177 62.177 62.578 -0.401 RESID 81 (T): CB 69.656 69.656 68.429 1.227 RESID 81 (T): H 7.858 7.858 7.413 0.445 RESID 82 (K): N 123.391 123.391 126.309 -2.918 RESID 82 (K): HA 4.276 4.276 4.756 -0.480 RESID 82 (K): C 176.807 176.807 177.176 -0.369 RESID 82 (K): CA 56.227 56.227 54.850 1.377 RESID 82 (K): CB 32.698 32.698 32.002 0.696 RESID 82 (K): H 8.304 8.304 8.075 0.229 RESID 83 (S): N 116.632 116.632 115.487 1.145 RESID 83 (S): HA 4.269 4.269 4.262 0.007 RESID 83 (S): C 175.136 175.136 175.273 -0.137 RESID 83 (S): CA 58.670 58.670 61.145 -2.475 RESID 83 (S): CB 63.774 63.774 63.408 0.366 RESID 83 (S): H 8.253 8.253 7.722 0.531 RESID 84 (G): N 110.588 110.588 106.448 4.140 RESID 84 (G): C 174.163 174.163 173.993 0.170 RESID 84 (G): CA 45.363 45.363 44.851 0.512 RESID 84 (G): H 8.305 8.305 8.401 -0.096 RESID 85 (L): N 120.752 120.752 119.708 1.044 RESID 85 (L): HA 4.208 4.208 4.398 -0.190 RESID 85 (L): C 177.217 177.217 176.715 0.502 RESID 85 (L): CA 55.190 55.190 55.264 -0.074 RESID 85 (L): CB 42.306 42.306 43.038 -0.732 RESID 85 (L): H 7.957 7.957 8.017 -0.060 RESID 86 (N): N 118.981 118.981 118.949 0.032 RESID 86 (N): HA 4.563 4.563 4.661 -0.098 RESID 86 (N): C 174.982 174.982 174.362 0.620 RESID 86 (N): CA 53.333 53.333 52.808 0.525 RESID 86 (N): CB 38.594 38.594 39.913 -1.319 RESID 86 (N): H 8.388 8.388 8.047 0.341 RESID 87 (Q): N 120.769 120.769 123.488 -2.719 RESID 87 (Q): HA 4.249 4.249 4.426 -0.177 RESID 87 (Q): C 175.323 175.323 176.226 -0.903 RESID 87 (Q): CA 55.626 55.626 55.732 -0.106 RESID 87 (Q): CB 29.695 29.695 29.365 0.330 RESID 87 (Q): H 8.248 8.248 8.536 -0.288 N HA C CA CB H RESID 3 (D): -3.388 0.019 -1.419 -1.920 0.161 -0.121 RESID 4 (S): 0.775 0.071 -0.577 -1.736 0.187 -0.519 RESID 5 (D): 3.044 -0.409 0.541 0.482 0.182 0.506 RESID 6 (K): -0.446 0.107 -0.907 -2.874 0.287 0.470 RESID 7 (E): 5.817 -0.308 -1.034 -0.037 0.598 -0.304 RESID 8 (K): -1.034 -0.195 0.817 1.406 1.599 0.139 RESID 9 (E): -1.618 -0.041 -0.334 -0.820 0.502 0.578 RESID 10 (N): 1.262 -0.454 1.008 2.330 0.803 -0.407 RESID 11 (G): 4.220 ----- 0.329 0.477 ----- -0.400 RESID 12 (K): -0.240 -0.073 -0.636 -0.193 0.345 -0.097 RESID 13 (M): 0.726 -0.370 -0.889 -0.400 -1.225 0.089 RESID 14 (G): 2.400 ----- -0.695 -0.092 ----- -0.823 RESID 15 (C): -2.927 -0.502 -1.472 -0.018 2.106 -0.832 RESID 16 (W): -6.083 -0.214 1.761 1.428 -0.049 -1.171 RESID 17 (S): 6.508 -0.043 -1.186 0.358 0.060 0.591 RESID 18 (I): -2.786 -0.142 -0.335 0.622 0.228 0.220 RESID 19 (E): -0.044 -0.204 0.109 0.909 -0.421 -0.038 RESID 20 (H): 1.973 -0.012 0.219 1.226 2.210 -0.069 RESID 21 (V): -0.376 -0.127 ----- -0.010 -0.466 -0.143 RESID 22 (E): 0.486 -0.267 0.610 1.052 0.449 0.529 RESID 23 (Q): -1.673 -0.474 0.084 0.737 -0.332 -0.327 RESID 24 (Y): -3.609 0.087 0.683 0.742 1.281 0.125 RESID 25 (L): 3.798 0.269 0.684 1.103 -0.737 1.019 RESID 26 (G): 0.158 ----- -0.640 0.225 ----- 0.780 RESID 27 (T): -3.314 0.194 2.493 -0.357 1.178 0.074 RESID 28 (D): 1.157 -0.418 0.041 1.768 -0.991 0.275 RESID 29 (E): -3.348 -0.312 -0.133 -0.730 -0.423 -0.131 RESID 30 (L): -3.038 -0.496 ----- 2.204 -1.083 -0.664 RESID 31 (P): ----- -0.720 -0.444 0.446 -0.482 ----- RESID 32 (K): -1.132 -0.130 0.000 0.224 0.849 0.381 RESID 33 (N): -3.313 -0.358 -0.121 -0.299 -0.041 0.603 RESID 34 (D): 0.301 -0.252 0.452 0.782 -1.307 -0.288 RESID 35 (L): -0.384 -0.159 -0.269 -0.508 0.566 -0.855 RESID 36 (I): 0.260 -0.362 -0.709 0.847 0.693 0.080 RESID 37 (T): -1.997 -0.081 -0.709 -0.783 0.023 0.158 RESID 38 (Y): -2.078 -0.201 1.645 0.469 0.302 -0.425 RESID 39 (L): 1.692 -0.164 -0.825 0.340 -0.254 0.108 RESID 40 (Q): 1.143 -0.194 0.726 1.539 -0.555 0.502 RESID 41 (K): -3.858 -0.099 -0.216 -0.612 0.618 -0.068 RESID 42 (N): -1.181 0.054 -0.901 0.559 1.533 -0.789 RESID 43 (A): 1.255 0.165 -0.058 0.445 2.193 0.889 RESID 44 (D): -1.596 -0.019 -1.638 -1.248 0.405 -0.101 RESID 45 (A): -2.381 -0.121 0.924 0.733 -0.076 -0.133 RESID 46 (A): -1.000 -0.215 0.979 0.553 -0.190 -0.149 RESID 47 (F): 3.859 0.125 0.422 -0.033 -0.182 0.463 RESID 48 (L): -0.505 -0.251 0.050 0.251 -0.001 0.724 RESID 49 (R): -0.158 -0.058 1.106 0.158 -0.157 0.035 RESID 50 (H): 2.432 -0.337 0.892 1.123 0.037 0.378 RESID 51 (W): -2.089 -0.578 -1.571 -0.169 -0.891 0.031 RESID 52 (K): 1.783 0.039 -0.157 0.065 -1.147 -0.332 RESID 53 (L): 1.728 0.083 -1.197 -2.050 1.981 0.427 RESID 54 (T): -5.084 0.047 -1.695 -1.805 0.899 -0.766 RESID 55 (G): -0.287 ----- -0.241 -0.453 ----- 0.510 RESID 56 (T): -4.301 -0.065 ----- -0.164 -0.221 0.130 RESID 57 (N): ----- -0.384 ----- 0.857 -0.542 ----- RESID 58 (K): -1.762 -0.227 -0.322 -0.472 0.183 0.629 RESID 59 (S): 0.386 -0.194 -0.105 -0.028 0.403 0.025 RESID 60 (I): 1.244 0.072 -0.066 -0.685 0.562 0.128 RESID 61 (R): -2.191 -0.324 -0.530 0.503 0.175 -0.211 RESID 62 (K): -4.193 -0.017 -0.667 -1.043 0.778 -0.387 RESID 63 (N): -0.404 0.044 -1.671 -1.032 0.945 -0.220 RESID 64 (R): -1.075 0.484 -0.278 -1.904 1.951 -0.200 RESID 65 (N): -1.728 -0.149 ----- -1.891 -1.317 -0.125 RESID 66 (C): ----- -0.250 -0.583 2.523 -0.488 ----- RESID 67 (S): -1.299 ----- 0.471 ----- -0.044 -0.186 RESID 68 (Q): 3.278 -0.063 0.195 0.205 -0.058 0.508 RESID 69 (L): -1.036 -0.151 -0.578 -0.437 0.461 0.317 RESID 70 (I): 0.536 -0.277 -0.594 0.254 0.366 0.117 RESID 71 (A): 0.218 -0.125 0.860 0.070 -0.108 -0.335 RESID 72 (A): 0.405 -0.773 0.003 -0.327 -0.700 -0.435 RESID 73 (Y): -0.256 -0.193 -0.193 0.563 0.257 0.245 RESID 74 (K): 0.984 -0.281 -0.246 0.307 0.390 0.540 RESID 75 (D): -0.948 -0.068 -0.057 0.207 1.634 -0.453 RESID 76 (F): 0.048 -0.474 0.515 0.606 0.049 0.655 RESID 77 (C): -0.113 -0.158 -0.563 -0.446 -0.271 0.070 RESID 78 (E): -0.547 -0.336 -0.064 -0.389 0.346 -0.213 RESID 79 (H): -2.600 0.152 -0.160 -1.324 -1.411 -0.124 RESID 80 (G): 2.351 ----- 0.832 1.238 ----- 0.437 RESID 81 (T): 0.353 1.327 0.942 -0.401 1.227 0.445 RESID 82 (K): -2.918 -0.480 -0.369 1.377 0.696 0.229 RESID 83 (S): 1.145 0.007 -0.137 -2.475 0.366 0.531 RESID 84 (G): 4.140 ----- 0.170 0.512 ----- -0.096 RESID 85 (L): 1.044 -0.190 0.502 -0.074 -0.732 -0.060 RESID 86 (N): 0.032 -0.098 0.620 0.525 -1.319 0.341 RESID 87 (Q): -2.719 -0.177 -0.903 -0.106 0.330 -0.288 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 83 Average Difference: 0.375 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 91 Average Difference: 0.109 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 81 Average Difference: 0.090 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 85 Average Difference: -0.062 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 80 Average Difference: -0.206 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 83 Average Difference: -0.030 +/- 0.442 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 124.052 -1.938 RESID 2 (K): HA 4.229 4.229 4.681 -0.452 RESID 2 (K): C 176.466 176.466 174.878 1.588 RESID 2 (K): CA 56.363 56.363 56.200 0.163 RESID 2 (K): CB 33.080 33.080 32.532 0.548 RESID 2 (K): H 8.503 8.503 8.401 0.102 RESID 3 (D): N 121.910 121.910 120.749 1.161 RESID 3 (D): HA 4.447 4.447 4.489 -0.042 RESID 3 (D): C 176.534 176.534 177.409 -0.875 RESID 3 (D): CA 54.971 54.971 55.482 -0.511 RESID 3 (D): CB 40.832 40.832 41.662 -0.830 RESID 3 (D): H 8.282 8.282 8.582 -0.300 RESID 4 (S): N 115.202 115.202 115.341 -0.139 RESID 4 (S): HA 4.271 4.271 4.187 0.084 RESID 4 (S): C 174.641 174.641 175.652 -1.011 RESID 4 (S): CA 58.820 58.820 60.859 -2.039 RESID 4 (S): CB 63.542 63.542 63.075 0.466 RESID 4 (S): H 8.122 8.122 8.401 -0.279 RESID 5 (D): N 122.233 122.233 118.396 3.837 RESID 5 (D): HA 4.488 4.488 4.586 -0.098 RESID 5 (D): C 176.466 176.466 177.538 -1.072 RESID 5 (D): CA 54.862 54.862 55.194 -0.333 RESID 5 (D): CB 40.777 40.777 40.485 0.292 RESID 5 (D): H 8.214 8.214 8.629 -0.415 RESID 6 (K): N 120.565 120.565 121.397 -0.832 RESID 6 (K): HA 4.147 4.147 4.089 0.058 RESID 6 (K): C 176.867 176.867 178.687 -1.820 RESID 6 (K): CA 56.538 56.538 58.969 -2.431 RESID 6 (K): CB 33.002 33.002 32.521 0.481 RESID 6 (K): H 7.948 7.948 7.794 0.154 RESID 7 (E): N 121.169 121.169 116.042 5.127 RESID 7 (E): HA 4.119 4.119 4.240 -0.121 RESID 7 (E): C 176.415 176.415 177.502 -1.087 RESID 7 (E): CA 56.647 56.647 58.252 -1.605 RESID 7 (E): CB 29.992 29.992 29.493 0.499 RESID 7 (E): H 8.221 8.221 7.966 0.255 RESID 8 (K): N 121.501 121.501 118.262 3.239 RESID 8 (K): HA 4.186 4.186 4.181 0.005 RESID 8 (K): C 176.560 176.560 176.581 -0.021 RESID 8 (K): CA 56.238 56.238 56.303 -0.065 RESID 8 (K): CB 33.082 33.082 32.871 0.211 RESID 8 (K): H 8.075 8.075 7.567 0.507 RESID 9 (E): N 121.688 121.688 119.973 1.715 RESID 9 (E): HA 4.146 4.146 4.156 -0.010 RESID 9 (E): C 175.306 175.306 175.650 -0.344 RESID 9 (E): CA 56.554 56.554 56.493 0.061 RESID 9 (E): CB 30.623 30.623 30.978 -0.355 RESID 9 (E): H 8.283 8.283 7.481 0.802 RESID 10 (N): N 124.685 124.685 119.054 5.631 RESID 10 (N): HA 4.337 4.337 4.572 -0.235 RESID 10 (N): C 176.279 176.279 176.178 0.101 RESID 10 (N): CA 54.753 54.753 53.424 1.329 RESID 10 (N): CB 40.723 40.723 38.657 2.066 RESID 10 (N): H 7.949 7.949 8.334 -0.385 RESID 11 (G): N 114.180 114.180 109.168 5.012 RESID 11 (G): C 174.419 174.419 174.501 -0.082 RESID 11 (G): CA 45.527 45.527 44.753 0.774 RESID 11 (G): H 8.212 8.212 8.555 -0.343 RESID 12 (K): N 120.650 120.650 121.800 -1.150 RESID 12 (K): HA 4.186 4.186 4.400 -0.214 RESID 12 (K): C 176.406 176.406 177.232 -0.826 RESID 12 (K): CA 56.265 56.265 55.748 0.517 RESID 12 (K): CB 33.002 33.002 32.502 0.500 RESID 12 (K): H 8.191 8.191 7.925 0.266 RESID 13 (M): N 120.939 120.939 122.519 -1.580 RESID 13 (M): HA 4.296 4.296 4.140 0.156 RESID 13 (M): C 176.355 176.355 176.987 -0.632 RESID 13 (M): CA 55.176 55.176 55.660 -0.484 RESID 13 (M): CB 32.875 32.875 32.124 0.751 RESID 13 (M): H 8.201 8.201 8.412 -0.211 RESID 14 (G): N 109.158 109.158 109.745 -0.587 RESID 14 (G): C 173.088 173.088 173.315 -0.227 RESID 14 (G): CA 44.885 44.885 44.842 0.043 RESID 14 (G): H 7.737 7.737 8.684 -0.947 RESID 15 (C): N 116.564 116.564 116.339 0.225 RESID 15 (C): HA 3.886 3.886 4.244 -0.358 RESID 15 (C): C 173.720 173.720 174.921 -1.201 RESID 15 (C): CA 57.742 57.742 55.486 2.256 RESID 15 (C): CB 27.361 27.361 25.603 1.758 RESID 15 (C): H 6.996 6.996 7.470 -0.474 RESID 16 (W): N 118.113 118.113 125.741 -7.628 RESID 16 (W): HA 4.539 4.539 4.716 -0.177 RESID 16 (W): C 177.733 177.733 176.129 1.604 RESID 16 (W): CA 57.032 57.032 55.707 1.325 RESID 16 (W): CB 30.282 30.282 30.578 -0.297 RESID 16 (W): H 6.691 6.691 7.737 -1.046 RESID 17 (S): N 121.782 121.782 114.414 7.368 RESID 17 (S): HA 4.590 4.590 4.744 -0.154 RESID 17 (S): C 175.037 175.037 176.104 -1.067 RESID 17 (S): CA 57.892 57.892 57.535 0.357 RESID 17 (S): CB 64.225 64.225 65.588 -1.363 RESID 17 (S): H 9.164 9.164 8.605 0.559 RESID 18 (I): N 122.378 122.378 124.367 -1.989 RESID 18 (I): HA 3.770 3.770 3.962 -0.192 RESID 18 (I): C 177.541 177.541 178.181 -0.640 RESID 18 (I): CA 65.208 65.208 64.172 1.036 RESID 18 (I): CB 37.488 37.488 37.349 0.139 RESID 18 (I): H 9.017 9.017 8.923 0.094 RESID 19 (E): N 118.734 118.734 118.473 0.261 RESID 19 (E): HA 4.051 4.051 4.296 -0.245 RESID 19 (E): C 178.923 178.923 178.739 0.184 RESID 19 (E): CA 60.065 60.065 58.862 1.203 RESID 19 (E): CB 28.540 28.540 29.148 -0.608 RESID 19 (E): H 8.838 8.838 8.850 -0.012 RESID 20 (H): N 121.433 121.433 119.890 1.543 RESID 20 (H): HA 4.091 4.091 4.101 -0.010 RESID 20 (H): C 177.234 177.234 176.935 0.299 RESID 20 (H): CA 60.471 60.471 59.370 1.101 RESID 20 (H): CB 31.538 31.538 29.436 2.102 RESID 20 (H): H 8.073 8.073 8.017 0.056 RESID 21 (V): N 118.624 118.624 118.795 -0.171 RESID 21 (V): HA 3.004 3.004 3.219 -0.215 RESID 21 (V): CA 66.640 66.640 66.615 0.025 RESID 21 (V): CB 31.183 31.183 31.701 -0.518 RESID 21 (V): H 7.716 7.716 8.030 -0.314 RESID 22 (E): N 116.998 116.998 117.123 -0.125 RESID 22 (E): HA 3.626 3.626 3.925 -0.299 RESID 22 (E): C 178.718 178.718 178.340 0.378 RESID 22 (E): CA 59.884 59.884 59.006 0.878 RESID 22 (E): CB 29.859 29.859 29.235 0.624 RESID 22 (E): H 8.585 8.585 7.984 0.601 RESID 23 (Q): N 115.542 115.542 116.500 -0.958 RESID 23 (Q): HA 3.722 3.722 4.221 -0.499 RESID 23 (Q): C 177.763 177.763 177.651 0.112 RESID 23 (Q): CA 57.878 57.878 56.980 0.898 RESID 23 (Q): CB 29.012 29.012 29.196 -0.184 RESID 23 (Q): H 7.515 7.515 7.716 -0.201 RESID 24 (Y): N 112.086 112.086 116.735 -4.649 RESID 24 (Y): HA 4.406 4.406 4.471 -0.065 RESID 24 (Y): C 176.897 176.897 175.624 1.273 RESID 24 (Y): CA 58.520 58.520 56.987 1.533 RESID 24 (Y): CB 39.767 39.767 39.065 0.702 RESID 24 (Y): H 7.797 7.797 7.880 -0.083 RESID 25 (L): N 124.285 124.285 121.616 2.669 RESID 25 (L): HA 4.426 4.426 4.156 0.270 RESID 25 (L): C 178.206 178.206 177.424 0.782 RESID 25 (L): CA 57.223 57.223 56.169 1.054 RESID 25 (L): CB 40.655 40.655 41.144 -0.489 RESID 25 (L): H 8.611 8.611 7.530 1.081 RESID 26 (G): N 112.197 112.197 112.395 -0.198 RESID 26 (G): C 174.078 174.078 174.411 -0.333 RESID 26 (G): CA 44.967 44.967 44.752 0.215 RESID 26 (G): H 8.927 8.927 8.395 0.532 RESID 27 (T): N 111.235 111.235 113.831 -2.596 RESID 27 (T): HA 4.679 4.679 4.689 -0.010 RESID 27 (T): C 176.040 176.040 173.667 2.373 RESID 27 (T): CA 60.635 60.635 60.076 0.559 RESID 27 (T): CB 72.509 72.509 71.326 1.183 RESID 27 (T): H 7.642 7.642 7.707 -0.065 RESID 28 (D): N 119.211 119.211 118.529 0.682 RESID 28 (D): HA 4.180 4.180 4.569 -0.389 RESID 28 (D): C 177.080 177.080 177.522 -0.442 RESID 28 (D): CA 56.882 56.882 56.336 0.546 RESID 28 (D): CB 40.286 40.286 40.880 -0.594 RESID 28 (D): H 8.746 8.746 8.528 0.218 RESID 29 (E): N 116.206 116.206 118.813 -2.607 RESID 29 (E): HA 3.907 3.907 4.261 -0.354 RESID 29 (E): C 176.859 176.859 176.413 0.446 RESID 29 (E): CA 57.059 57.059 57.751 -0.692 RESID 29 (E): CB 30.048 30.048 30.663 -0.615 RESID 29 (E): H 7.549 7.549 7.694 -0.145 RESID 30 (L): N 117.943 117.943 119.088 -1.145 RESID 30 (L): HA 4.204 4.204 4.699 -0.495 RESID 30 (L): CA 53.214 53.214 52.329 0.885 RESID 30 (L): CB 41.569 41.569 43.811 -2.242 RESID 30 (L): H 6.896 6.896 7.587 -0.691 RESID 31 (P): HA 4.235 4.235 4.749 -0.514 RESID 31 (P): C 177.690 177.690 177.922 -0.232 RESID 31 (P): CA 62.587 62.587 62.357 0.230 RESID 31 (P): CB 32.234 32.234 32.898 -0.664 RESID 32 (K): N 122.003 122.003 122.310 -0.307 RESID 32 (K): HA 3.661 3.661 3.773 -0.112 RESID 32 (K): C 178.650 178.650 178.501 0.149 RESID 32 (K): CA 60.799 60.799 60.638 0.161 RESID 32 (K): CB 32.930 32.930 32.091 0.839 RESID 32 (K): H 9.005 9.005 8.629 0.376 RESID 33 (N): N 112.554 112.554 115.805 -3.251 RESID 33 (N): HA 4.296 4.296 4.410 -0.114 RESID 33 (N): C 177.166 177.166 177.076 0.090 RESID 33 (N): CA 56.227 56.227 57.085 -0.858 RESID 33 (N): CB 38.375 38.375 38.068 0.307 RESID 33 (N): H 9.009 9.009 8.538 0.471 RESID 34 (D): N 119.628 119.628 119.480 0.148 RESID 34 (D): HA 4.337 4.337 4.467 -0.130 RESID 34 (D): C 178.735 178.735 178.316 0.419 RESID 34 (D): CA 57.332 57.332 57.027 0.305 RESID 34 (D): CB 39.645 39.645 40.671 -1.026 RESID 34 (D): H 7.336 7.336 7.739 -0.403 RESID 35 (L): N 121.739 121.739 121.595 0.144 RESID 35 (L): HA 4.160 4.160 4.138 0.022 RESID 35 (L): C 177.967 177.967 178.365 -0.398 RESID 35 (L): CA 57.701 57.701 58.148 -0.447 RESID 35 (L): CB 42.251 42.251 41.898 0.353 RESID 35 (L): H 6.746 6.746 7.365 -0.619 RESID 36 (I): N 118.743 118.743 118.125 0.618 RESID 36 (I): HA 3.278 3.278 3.604 -0.326 RESID 36 (I): C 177.319 177.319 178.155 -0.836 RESID 36 (I): CA 66.640 66.640 65.533 1.107 RESID 36 (I): CB 38.389 38.389 37.495 0.895 RESID 36 (I): H 8.091 8.091 8.012 0.079 RESID 37 (T): N 114.997 114.997 116.540 -1.543 RESID 37 (T): HA 3.996 3.996 4.176 -0.180 RESID 37 (T): C 175.733 175.733 176.160 -0.427 RESID 37 (T): CA 66.558 66.558 67.346 -0.787 RESID 37 (T): CB 68.769 68.769 68.602 0.167 RESID 37 (T): H 8.255 8.255 8.175 0.080 RESID 38 (Y): N 120.803 120.803 123.327 -2.524 RESID 38 (Y): HA 3.948 3.948 4.159 -0.211 RESID 38 (Y): C 178.752 178.752 177.192 1.560 RESID 38 (Y): CA 62.614 62.614 62.052 0.562 RESID 38 (Y): CB 38.703 38.703 38.426 0.277 RESID 38 (Y): H 7.643 7.643 8.115 -0.472 RESID 39 (L): N 119.424 119.424 118.312 1.112 RESID 39 (L): HA 3.449 3.449 3.775 -0.326 RESID 39 (L): C 178.172 178.172 179.102 -0.930 RESID 39 (L): CA 58.015 58.015 58.494 -0.479 RESID 39 (L): CB 41.351 41.351 41.645 -0.294 RESID 39 (L): H 8.163 8.163 8.337 -0.174 RESID 40 (Q): N 116.368 116.368 116.326 0.042 RESID 40 (Q): HA 3.955 3.955 4.141 -0.186 RESID 40 (Q): C 178.087 178.087 177.317 0.770 RESID 40 (Q): CA 59.284 59.284 57.962 1.323 RESID 40 (Q): CB 28.167 28.167 28.711 -0.544 RESID 40 (Q): H 8.608 8.608 8.015 0.593 RESID 41 (K): N 115.406 115.406 119.006 -3.600 RESID 41 (K): HA 4.091 4.091 4.220 -0.129 RESID 41 (K): C 177.524 177.524 178.033 -0.509 RESID 41 (K): CA 57.551 57.551 58.233 -0.682 RESID 41 (K): CB 33.230 33.230 32.600 0.630 RESID 41 (K): H 7.745 7.745 7.779 -0.034 RESID 42 (N): N 113.618 113.618 115.342 -1.724 RESID 42 (N): HA 4.638 4.638 4.668 -0.030 RESID 42 (N): C 173.805 173.805 174.728 -0.923 RESID 42 (N): CA 54.753 54.753 54.619 0.134 RESID 42 (N): CB 41.542 41.542 40.271 1.271 RESID 42 (N): H 7.093 7.093 7.904 -0.811 RESID 43 (A): N 123.067 123.067 123.084 -0.017 RESID 43 (A): HA 4.584 4.584 4.254 0.330 RESID 43 (A): C 175.698 175.698 175.967 -0.269 RESID 43 (A): CA 51.095 51.095 51.186 -0.091 RESID 43 (A): CB 21.834 21.834 19.652 2.182 RESID 43 (A): H 8.173 8.173 7.256 0.917 RESID 44 (D): N 117.619 117.619 120.527 -2.908 RESID 44 (D): HA 4.570 4.570 4.573 -0.003 RESID 44 (D): C 175.954 175.954 177.556 -1.602 RESID 44 (D): CA 52.788 52.788 54.287 -1.499 RESID 44 (D): CB 42.415 42.415 42.495 -0.080 RESID 44 (D): H 8.144 8.144 8.241 -0.097 RESID 45 (A): N 121.671 121.671 124.247 -2.576 RESID 45 (A): HA 3.968 3.968 4.067 -0.099 RESID 45 (A): C 180.168 180.168 179.212 0.956 RESID 45 (A): CA 55.799 55.799 55.239 0.560 RESID 45 (A): CB 18.504 18.504 18.520 -0.016 RESID 45 (A): H 8.438 8.438 8.618 -0.180 RESID 46 (A): N 120.241 120.241 121.133 -0.892 RESID 46 (A): HA 3.961 3.961 4.173 -0.212 RESID 46 (A): C 180.526 180.526 179.615 0.911 RESID 46 (A): CA 55.299 55.299 54.691 0.608 RESID 46 (A): CB 17.903 17.903 18.096 -0.193 RESID 46 (A): H 8.331 8.331 8.393 -0.062 RESID 47 (F): N 122.948 122.948 119.470 3.478 RESID 47 (F): HA 4.290 4.290 4.223 0.068 RESID 47 (F): C 177.558 177.558 177.185 0.373 RESID 47 (F): CA 61.741 61.741 61.902 -0.161 RESID 47 (F): CB 39.194 39.194 39.559 -0.365 RESID 47 (F): H 8.123 8.123 7.879 0.244 RESID 48 (L): N 118.692 118.692 118.998 -0.306 RESID 48 (L): HA 3.914 3.914 4.155 -0.241 RESID 48 (L): C 179.435 179.435 179.451 -0.016 RESID 48 (L): CA 57.974 57.974 57.467 0.507 RESID 48 (L): CB 40.840 40.840 40.536 0.304 RESID 48 (L): H 8.280 8.280 7.726 0.554 RESID 49 (R): N 117.807 117.807 118.259 -0.452 RESID 49 (R): HA 3.934 3.934 3.987 -0.053 RESID 49 (R): C 180.015 180.015 178.551 1.464 RESID 49 (R): CA 59.502 59.502 59.663 -0.161 RESID 49 (R): CB 29.798 29.798 29.950 -0.152 RESID 49 (R): H 8.229 8.229 8.227 0.002 RESID 50 (H): N 121.126 121.126 120.650 0.476 RESID 50 (H): HA 3.886 3.886 4.162 -0.276 RESID 50 (H): C 176.944 176.944 177.102 -0.158 RESID 50 (H): CA 59.666 59.666 59.808 -0.142 RESID 50 (H): CB 29.968 29.968 29.910 0.058 RESID 50 (H): H 8.101 8.101 7.865 0.236 RESID 51 (W): N 114.844 114.844 117.681 -2.837 RESID 51 (W): HA 4.105 4.105 4.537 -0.432 RESID 51 (W): C 173.481 173.481 175.574 -2.093 RESID 51 (W): CA 57.046 57.046 57.411 -0.365 RESID 51 (W): CB 29.095 29.095 29.590 -0.495 RESID 51 (W): H 7.653 7.653 7.804 -0.151 RESID 52 (K): N 115.576 115.576 112.849 2.727 RESID 52 (K): HA 3.952 3.952 3.921 0.031 RESID 52 (K): C 176.108 176.108 175.707 0.401 RESID 52 (K): CA 57.223 57.223 57.207 0.016 RESID 52 (K): CB 28.071 28.071 29.328 -1.257 RESID 52 (K): H 7.511 7.511 7.812 -0.301 RESID 53 (L): N 118.190 118.190 116.612 1.578 RESID 53 (L): HA 4.542 4.542 4.461 0.081 RESID 53 (L): C 175.801 175.801 177.315 -1.514 RESID 53 (L): CA 52.774 52.774 55.028 -2.254 RESID 53 (L): CB 42.784 42.784 41.139 1.645 RESID 53 (L): H 8.737 8.737 8.438 0.299 RESID 54 (T): N 108.341 108.341 113.314 -4.973 RESID 54 (T): HA 4.372 4.372 4.266 0.106 RESID 54 (T): C 174.146 174.146 175.853 -1.707 RESID 54 (T): CA 60.772 60.772 63.116 -2.344 RESID 54 (T): CB 69.970 69.970 69.085 0.885 RESID 54 (T): H 7.110 7.110 7.567 -0.457 RESID 55 (G): N 109.311 109.311 109.935 -0.624 RESID 55 (G): C 173.583 173.583 173.607 -0.024 RESID 55 (G): CA 43.985 43.985 43.895 0.090 RESID 55 (G): H 8.299 8.299 7.575 0.724 RESID 56 (T): N 109.652 109.652 114.053 -4.401 RESID 56 (T): HA 4.222 4.222 4.358 -0.136 RESID 56 (T): CA 61.195 61.195 61.134 0.061 RESID 56 (T): CB 70.257 70.257 69.680 0.577 RESID 56 (T): H 8.153 8.153 8.348 -0.195 RESID 57 (N): HA 4.064 4.064 4.453 -0.389 RESID 57 (N): CA 56.882 56.882 56.111 0.771 RESID 57 (N): CB 37.993 37.993 38.249 -0.256 RESID 58 (K): N 118.130 118.130 121.477 -3.347 RESID 58 (K): HA 3.777 3.777 3.935 -0.158 RESID 58 (K): C 178.377 178.377 178.366 0.011 RESID 58 (K): CA 59.502 59.502 60.285 -0.783 RESID 58 (K): CB 32.425 32.425 32.369 0.056 RESID 58 (K): H 8.315 8.315 7.714 0.601 RESID 59 (S): N 115.440 115.440 115.399 0.041 RESID 59 (S): HA 4.071 4.071 4.221 -0.150 RESID 59 (S): C 176.586 176.586 176.866 -0.280 RESID 59 (S): CA 60.922 60.922 61.451 -0.529 RESID 59 (S): CB 62.942 62.942 63.076 -0.134 RESID 59 (S): H 7.742 7.742 7.720 0.022 RESID 60 (I): N 123.459 123.459 122.240 1.219 RESID 60 (I): HA 3.772 3.772 3.717 0.055 RESID 60 (I): C 177.567 177.567 177.621 -0.054 RESID 60 (I): CA 64.751 64.751 65.472 -0.721 RESID 60 (I): CB 38.355 38.355 37.767 0.588 RESID 60 (I): H 8.052 8.052 7.569 0.483 RESID 61 (R): N 116.845 116.845 119.341 -2.496 RESID 61 (R): HA 3.751 3.751 4.025 -0.274 RESID 61 (R): C 177.336 177.336 178.088 -0.752 RESID 61 (R): CA 59.489 59.489 59.212 0.277 RESID 61 (R): CB 30.002 30.002 29.815 0.187 RESID 61 (R): H 8.151 8.151 8.254 -0.103 RESID 62 (K): N 116.070 116.070 118.902 -2.832 RESID 62 (K): HA 4.098 4.098 4.130 -0.032 RESID 62 (K): C 177.592 177.592 178.068 -0.476 RESID 62 (K): CA 57.537 57.537 58.627 -1.090 RESID 62 (K): CB 32.862 32.862 32.143 0.719 RESID 62 (K): H 7.322 7.322 7.869 -0.547 RESID 63 (N): N 115.627 115.627 116.249 -0.622 RESID 63 (N): HA 4.686 4.686 4.680 0.006 RESID 63 (N): C 175.101 175.101 176.206 -1.105 RESID 63 (N): CA 53.989 53.989 55.018 -1.029 RESID 63 (N): CB 40.231 40.231 39.587 0.644 RESID 63 (N): H 7.837 7.837 8.061 -0.224 RESID 64 (R): N 119.833 119.833 120.821 -0.988 RESID 64 (R): HA 4.871 4.871 4.319 0.552 RESID 64 (R): C 175.046 175.046 175.648 -0.602 RESID 64 (R): CA 53.637 53.637 55.393 -1.756 RESID 64 (R): CB 31.749 31.749 30.049 1.700 RESID 64 (R): H 8.001 8.001 7.934 0.067 RESID 65 (N): N 120.471 120.471 120.662 -0.191 RESID 65 (N): HA 4.697 4.697 4.715 -0.018 RESID 65 (N): CA 51.310 51.310 53.231 -1.921 RESID 65 (N): CB 39.117 39.117 39.953 -0.835 RESID 65 (N): H 8.537 8.537 8.688 -0.151 RESID 66 (C): HA 3.852 3.852 4.131 -0.279 RESID 66 (C): C 176.023 176.023 176.845 -0.822 RESID 66 (C): CA 64.784 64.784 61.382 3.402 RESID 66 (C): CB 26.788 26.788 27.398 -0.610 RESID 67 (S): N 115.287 115.287 117.231 -1.944 RESID 67 (S): C 177.532 177.532 176.287 1.245 RESID 67 (S): CB 62.148 62.148 62.612 -0.464 RESID 67 (S): H 8.319 8.319 8.438 -0.119 RESID 68 (Q): N 123.110 123.110 121.426 1.684 RESID 68 (Q): HA 4.153 4.153 4.183 -0.030 RESID 68 (Q): C 178.701 178.701 177.857 0.844 RESID 68 (Q): CA 58.615 58.615 58.535 0.080 RESID 68 (Q): CB 28.262 28.262 28.331 -0.069 RESID 68 (Q): H 8.233 8.233 7.865 0.368 RESID 69 (L): N 119.645 119.645 118.906 0.739 RESID 69 (L): HA 3.900 3.900 4.085 -0.185 RESID 69 (L): C 178.535 178.535 179.249 -0.714 RESID 69 (L): CA 57.332 57.332 57.177 0.155 RESID 69 (L): CB 41.965 41.965 41.825 0.140 RESID 69 (L): H 7.721 7.721 7.567 0.154 RESID 70 (I): N 120.437 120.437 120.276 0.161 RESID 70 (I): HA 3.298 3.298 3.614 -0.316 RESID 70 (I): C 177.336 177.336 177.823 -0.487 RESID 70 (I): CA 66.231 66.231 65.829 0.402 RESID 70 (I): CB 37.734 37.734 37.414 0.320 RESID 70 (I): H 8.458 8.458 8.367 0.091 RESID 71 (A): N 121.825 121.825 121.908 -0.083 RESID 71 (A): HA 3.879 3.879 3.864 0.015 RESID 71 (A): C 180.151 180.151 178.975 1.176 RESID 71 (A): CA 55.244 55.244 55.014 0.230 RESID 71 (A): CB 17.849 17.849 18.029 -0.180 RESID 71 (A): H 7.632 7.632 8.005 -0.373 RESID 72 (A): N 121.620 121.620 121.486 0.134 RESID 72 (A): HA 1.924 1.924 2.436 -0.512 RESID 72 (A): C 178.786 178.786 178.627 0.159 RESID 72 (A): CA 53.879 53.879 54.357 -0.478 RESID 72 (A): CB 17.248 17.248 18.149 -0.901 RESID 72 (A): H 7.266 7.266 7.531 -0.265 RESID 73 (Y): N 119.594 119.594 119.817 -0.223 RESID 73 (Y): HA 4.043 4.043 4.219 -0.176 RESID 73 (Y): C 177.677 177.677 177.877 -0.200 RESID 73 (Y): CA 62.928 62.928 62.004 0.924 RESID 73 (Y): CB 38.989 38.989 38.571 0.418 RESID 73 (Y): H 8.393 8.393 7.965 0.428 RESID 74 (K): N 119.432 119.432 118.552 0.880 RESID 74 (K): HA 3.654 3.654 3.811 -0.157 RESID 74 (K): C 178.462 178.462 178.577 -0.115 RESID 74 (K): CA 60.690 60.690 60.128 0.562 RESID 74 (K): CB 32.548 32.548 32.125 0.423 RESID 74 (K): H 8.848 8.848 8.322 0.526 RESID 75 (D): N 118.658 118.658 119.551 -0.893 RESID 75 (D): HA 4.501 4.501 4.473 0.028 RESID 75 (D): C 178.569 178.569 178.651 -0.082 RESID 75 (D): CA 57.783 57.783 57.416 0.367 RESID 75 (D): CB 42.743 42.743 40.888 1.855 RESID 75 (D): H 7.609 7.609 7.849 -0.240 RESID 76 (F): N 120.539 120.539 120.119 0.420 RESID 76 (F): HA 3.725 3.725 4.167 -0.442 RESID 76 (F): C 178.010 178.010 177.267 0.743 RESID 76 (F): CA 61.315 61.315 60.501 0.814 RESID 76 (F): CB 38.857 38.857 38.779 0.078 RESID 76 (F): H 8.659 8.659 8.016 0.643 RESID 77 (C): N 116.419 116.419 119.494 -3.075 RESID 77 (C): HA 3.640 3.640 3.839 -0.199 RESID 77 (C): C 176.347 176.347 177.353 -1.006 RESID 77 (C): CA 62.983 62.983 62.181 0.802 RESID 77 (C): CB 27.143 27.143 26.556 0.587 RESID 77 (C): H 8.053 8.053 7.838 0.215 RESID 78 (E): N 117.773 117.773 117.876 -0.103 RESID 78 (E): HA 3.957 3.957 4.419 -0.462 RESID 78 (E): C 177.422 177.422 178.189 -0.767 RESID 78 (E): CA 57.701 57.701 58.393 -0.692 RESID 78 (E): CB 29.750 29.750 29.660 0.090 RESID 78 (E): H 7.814 7.814 8.288 -0.474 RESID 79 (H): N 115.747 115.747 117.362 -1.615 RESID 79 (H): HA 4.590 4.590 4.501 0.089 RESID 79 (H): C 175.733 175.733 176.190 -0.457 RESID 79 (H): CA 56.459 56.459 57.383 -0.924 RESID 79 (H): CB 29.600 29.600 30.960 -1.361 RESID 79 (H): H 7.909 7.909 7.988 -0.079 RESID 80 (G): N 109.277 109.277 107.727 1.550 RESID 80 (G): C 174.300 174.300 174.028 0.272 RESID 80 (G): CA 45.909 45.909 44.713 1.196 RESID 80 (G): H 8.060 8.060 7.516 0.544 RESID 81 (T): N 113.584 113.584 114.838 -1.254 RESID 81 (T): HA 4.180 4.180 3.756 0.424 RESID 81 (T): C 174.914 174.914 176.071 -1.157 RESID 81 (T): CA 62.177 62.177 62.445 -0.268 RESID 81 (T): CB 69.656 69.656 68.884 0.772 RESID 81 (T): H 7.858 7.858 7.312 0.546 RESID 82 (K): N 123.391 123.391 126.662 -3.271 RESID 82 (K): HA 4.276 4.276 4.071 0.205 RESID 82 (K): C 176.807 176.807 176.502 0.305 RESID 82 (K): CA 56.227 56.227 58.089 -1.861 RESID 82 (K): CB 32.698 32.698 31.308 1.390 RESID 82 (K): H 8.304 8.304 8.610 -0.306 RESID 83 (S): N 116.632 116.632 114.419 2.213 RESID 83 (S): HA 4.269 4.269 4.155 0.114 RESID 83 (S): C 175.136 175.136 174.565 0.571 RESID 83 (S): CA 58.670 58.670 60.926 -2.256 RESID 83 (S): CB 63.774 63.774 64.143 -0.369 RESID 83 (S): H 8.253 8.253 7.651 0.602 RESID 84 (G): N 110.588 110.588 106.083 4.505 RESID 84 (G): C 174.163 174.163 173.741 0.422 RESID 84 (G): CA 45.363 45.363 44.601 0.762 RESID 84 (G): H 8.305 8.305 7.726 0.579 RESID 85 (L): N 120.752 120.752 121.706 -0.954 RESID 85 (L): HA 4.208 4.208 4.375 -0.167 RESID 85 (L): C 177.217 177.217 175.674 1.543 RESID 85 (L): CA 55.190 55.190 53.474 1.716 RESID 85 (L): CB 42.306 42.306 40.953 1.353 RESID 85 (L): H 7.957 7.957 7.459 0.498 RESID 86 (N): N 118.981 118.981 123.252 -4.271 RESID 86 (N): HA 4.563 4.563 4.698 -0.135 RESID 86 (N): C 174.982 174.982 174.315 0.667 RESID 86 (N): CA 53.333 53.333 52.524 0.809 RESID 86 (N): CB 38.594 38.594 38.157 0.437 RESID 86 (N): H 8.388 8.388 8.486 -0.098 RESID 87 (Q): N 120.769 120.769 121.428 -0.659 RESID 87 (Q): HA 4.249 4.249 4.669 -0.420 RESID 87 (Q): C 175.323 175.323 175.344 -0.021 RESID 87 (Q): CA 55.626 55.626 54.441 1.185 RESID 87 (Q): CB 29.695 29.695 32.273 -2.578 RESID 87 (Q): H 8.248 8.248 7.831 0.417 N HA C CA CB H RESID 3 (D): 1.161 -0.042 -0.875 -0.511 -0.830 -0.300 RESID 4 (S): -0.139 0.084 -1.011 -2.039 0.466 -0.279 RESID 5 (D): 3.837 -0.098 -1.072 -0.333 0.292 -0.415 RESID 6 (K): -0.832 0.058 -1.820 -2.431 0.481 0.154 RESID 7 (E): 5.127 -0.121 -1.087 -1.605 0.499 0.255 RESID 8 (K): 3.239 0.005 -0.021 -0.065 0.211 0.507 RESID 9 (E): 1.715 -0.010 -0.344 0.061 -0.355 0.802 RESID 10 (N): 5.631 -0.235 0.101 1.329 2.066 -0.385 RESID 11 (G): 5.012 ----- -0.082 0.774 ----- -0.343 RESID 12 (K): -1.150 -0.214 -0.826 0.517 0.500 0.266 RESID 13 (M): -1.580 0.156 -0.632 -0.484 0.751 -0.211 RESID 14 (G): -0.587 ----- -0.227 0.043 ----- -0.947 RESID 15 (C): 0.225 -0.358 -1.201 2.256 1.758 -0.474 RESID 16 (W): -7.628 -0.177 1.604 1.325 -0.297 -1.046 RESID 17 (S): 7.368 -0.154 -1.067 0.357 -1.363 0.559 RESID 18 (I): -1.989 -0.192 -0.640 1.036 0.139 0.094 RESID 19 (E): 0.261 -0.245 0.184 1.203 -0.608 -0.012 RESID 20 (H): 1.543 -0.010 0.299 1.101 2.102 0.056 RESID 21 (V): -0.171 -0.215 ----- 0.025 -0.518 -0.314 RESID 22 (E): -0.125 -0.299 0.378 0.878 0.624 0.601 RESID 23 (Q): -0.958 -0.499 0.112 0.898 -0.184 -0.201 RESID 24 (Y): -4.649 -0.065 1.273 1.533 0.702 -0.083 RESID 25 (L): 2.669 0.270 0.782 1.054 -0.489 1.081 RESID 26 (G): -0.198 ----- -0.333 0.215 ----- 0.532 RESID 27 (T): -2.596 -0.010 2.373 0.559 1.183 -0.065 RESID 28 (D): 0.682 -0.389 -0.442 0.546 -0.594 0.218 RESID 29 (E): -2.607 -0.354 0.446 -0.692 -0.615 -0.145 RESID 30 (L): -1.145 -0.495 ----- 0.885 -2.242 -0.691 RESID 31 (P): ----- -0.514 -0.232 0.230 -0.664 ----- RESID 32 (K): -0.307 -0.112 0.149 0.161 0.839 0.376 RESID 33 (N): -3.251 -0.114 0.090 -0.858 0.307 0.471 RESID 34 (D): 0.148 -0.130 0.419 0.305 -1.026 -0.403 RESID 35 (L): 0.144 0.022 -0.398 -0.447 0.353 -0.619 RESID 36 (I): 0.618 -0.326 -0.836 1.107 0.895 0.079 RESID 37 (T): -1.543 -0.180 -0.427 -0.787 0.167 0.080 RESID 38 (Y): -2.524 -0.211 1.560 0.562 0.277 -0.472 RESID 39 (L): 1.112 -0.326 -0.930 -0.479 -0.294 -0.174 RESID 40 (Q): 0.042 -0.186 0.770 1.323 -0.544 0.593 RESID 41 (K): -3.600 -0.129 -0.509 -0.682 0.630 -0.034 RESID 42 (N): -1.724 -0.030 -0.923 0.134 1.271 -0.811 RESID 43 (A): -0.017 0.330 -0.269 -0.091 2.182 0.917 RESID 44 (D): -2.908 -0.003 -1.602 -1.499 -0.080 -0.097 RESID 45 (A): -2.576 -0.099 0.956 0.560 -0.016 -0.180 RESID 46 (A): -0.892 -0.212 0.911 0.608 -0.193 -0.062 RESID 47 (F): 3.478 0.068 0.373 -0.161 -0.365 0.244 RESID 48 (L): -0.306 -0.241 -0.016 0.507 0.304 0.554 RESID 49 (R): -0.452 -0.053 1.464 -0.161 -0.152 0.002 RESID 50 (H): 0.476 -0.276 -0.158 -0.142 0.058 0.236 RESID 51 (W): -2.837 -0.432 -2.093 -0.365 -0.495 -0.151 RESID 52 (K): 2.727 0.031 0.401 0.016 -1.257 -0.301 RESID 53 (L): 1.578 0.081 -1.514 -2.254 1.645 0.299 RESID 54 (T): -4.973 0.106 -1.707 -2.344 0.885 -0.457 RESID 55 (G): -0.624 ----- -0.024 0.090 ----- 0.724 RESID 56 (T): -4.401 -0.136 ----- 0.061 0.577 -0.195 RESID 57 (N): ----- -0.389 ----- 0.771 -0.256 ----- RESID 58 (K): -3.347 -0.158 0.011 -0.783 0.056 0.601 RESID 59 (S): 0.041 -0.150 -0.280 -0.529 -0.134 0.022 RESID 60 (I): 1.219 0.055 -0.054 -0.721 0.588 0.483 RESID 61 (R): -2.496 -0.274 -0.752 0.277 0.187 -0.103 RESID 62 (K): -2.832 -0.032 -0.476 -1.090 0.719 -0.547 RESID 63 (N): -0.622 0.006 -1.105 -1.029 0.644 -0.224 RESID 64 (R): -0.988 0.552 -0.602 -1.756 1.700 0.067 RESID 65 (N): -0.191 -0.018 ----- -1.921 -0.835 -0.151 RESID 66 (C): ----- -0.279 -0.822 3.402 -0.610 ----- RESID 67 (S): -1.944 ----- 1.245 ----- -0.464 -0.119 RESID 68 (Q): 1.684 -0.030 0.844 0.080 -0.069 0.368 RESID 69 (L): 0.739 -0.185 -0.714 0.155 0.140 0.154 RESID 70 (I): 0.161 -0.316 -0.487 0.402 0.320 0.091 RESID 71 (A): -0.083 0.015 1.176 0.230 -0.180 -0.373 RESID 72 (A): 0.134 -0.512 0.159 -0.478 -0.901 -0.265 RESID 73 (Y): -0.223 -0.176 -0.200 0.924 0.418 0.428 RESID 74 (K): 0.880 -0.157 -0.115 0.562 0.423 0.526 RESID 75 (D): -0.893 0.028 -0.082 0.367 1.855 -0.240 RESID 76 (F): 0.420 -0.442 0.743 0.814 0.078 0.643 RESID 77 (C): -3.075 -0.199 -1.006 0.802 0.587 0.215 RESID 78 (E): -0.103 -0.462 -0.767 -0.692 0.090 -0.474 RESID 79 (H): -1.615 0.089 -0.457 -0.924 -1.361 -0.079 RESID 80 (G): 1.550 ----- 0.272 1.196 ----- 0.544 RESID 81 (T): -1.254 0.424 -1.157 -0.268 0.772 0.546 RESID 82 (K): -3.271 0.205 0.305 -1.861 1.390 -0.306 RESID 83 (S): 2.213 0.114 0.571 -2.256 -0.369 0.602 RESID 84 (G): 4.505 ----- 0.422 0.762 ----- 0.579 RESID 85 (L): -0.954 -0.167 1.543 1.716 1.353 0.498 RESID 86 (N): -4.271 -0.135 0.667 0.809 0.437 -0.098 RESID 87 (Q): -0.659 -0.420 -0.021 1.185 -2.578 0.417 DATA CS_STAT_INFO N RMS: 2.508 ppm Count: 83 Average Difference: 0.334 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 91 Average Difference: 0.089 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 81 Average Difference: 0.102 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 85 Average Difference: -0.049 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 80 Average Difference: -0.169 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 83 Average Difference: -0.045 +/- 0.434 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 124.251 -2.137 RESID 2 (K): HA 4.229 4.229 4.560 -0.331 RESID 2 (K): C 176.466 176.466 174.778 1.688 RESID 2 (K): CA 56.363 56.363 56.872 -0.509 RESID 2 (K): CB 33.080 33.080 33.829 -0.749 RESID 2 (K): H 8.503 8.503 8.410 0.093 RESID 3 (D): N 121.910 121.910 123.035 -1.125 RESID 3 (D): HA 4.447 4.447 4.534 -0.087 RESID 3 (D): C 176.534 176.534 176.919 -0.385 RESID 3 (D): CA 54.971 54.971 54.834 0.137 RESID 3 (D): CB 40.832 40.832 41.470 -0.638 RESID 3 (D): H 8.282 8.282 8.852 -0.570 RESID 4 (S): N 115.202 115.202 115.935 -0.733 RESID 4 (S): HA 4.271 4.271 4.219 0.052 RESID 4 (S): C 174.641 174.641 175.739 -1.098 RESID 4 (S): CA 58.820 58.820 61.868 -3.048 RESID 4 (S): CB 63.542 63.542 62.989 0.553 RESID 4 (S): H 8.122 8.122 8.537 -0.415 RESID 5 (D): N 122.233 122.233 118.862 3.371 RESID 5 (D): HA 4.488 4.488 4.610 -0.122 RESID 5 (D): C 176.466 176.466 177.985 -1.519 RESID 5 (D): CA 54.862 54.862 56.462 -1.600 RESID 5 (D): CB 40.777 40.777 39.988 0.789 RESID 5 (D): H 8.214 8.214 8.599 -0.385 RESID 6 (K): N 120.565 120.565 119.063 1.502 RESID 6 (K): HA 4.147 4.147 4.036 0.111 RESID 6 (K): C 176.867 176.867 178.022 -1.155 RESID 6 (K): CA 56.538 56.538 58.776 -2.239 RESID 6 (K): CB 33.002 33.002 32.269 0.733 RESID 6 (K): H 7.948 7.948 7.739 0.209 RESID 7 (E): N 121.169 121.169 116.065 5.104 RESID 7 (E): HA 4.119 4.119 4.364 -0.245 RESID 7 (E): C 176.415 176.415 177.184 -0.769 RESID 7 (E): CA 56.647 56.647 56.824 -0.177 RESID 7 (E): CB 29.992 29.992 30.464 -0.472 RESID 7 (E): H 8.221 8.221 7.797 0.424 RESID 8 (K): N 121.501 121.501 121.217 0.284 RESID 8 (K): HA 4.186 4.186 4.568 -0.382 RESID 8 (K): C 176.560 176.560 175.412 1.148 RESID 8 (K): CA 56.238 56.238 53.989 2.249 RESID 8 (K): CB 33.082 33.082 31.790 1.292 RESID 8 (K): H 8.075 8.075 7.861 0.214 RESID 9 (E): N 121.688 121.688 123.907 -2.219 RESID 9 (E): HA 4.146 4.146 4.179 -0.033 RESID 9 (E): C 175.306 175.306 175.410 -0.104 RESID 9 (E): CA 56.554 56.554 57.177 -0.623 RESID 9 (E): CB 30.623 30.623 30.983 -0.360 RESID 9 (E): H 8.283 8.283 8.040 0.243 RESID 10 (N): N 124.685 124.685 121.634 3.051 RESID 10 (N): HA 4.337 4.337 4.714 -0.377 RESID 10 (N): C 176.279 176.279 176.045 0.234 RESID 10 (N): CA 54.753 54.753 53.142 1.611 RESID 10 (N): CB 40.723 40.723 39.260 1.463 RESID 10 (N): H 7.949 7.949 8.326 -0.377 RESID 11 (G): N 114.180 114.180 110.891 3.289 RESID 11 (G): C 174.419 174.419 174.466 -0.047 RESID 11 (G): CA 45.527 45.527 45.116 0.411 RESID 11 (G): H 8.212 8.212 8.595 -0.383 RESID 12 (K): N 120.650 120.650 121.107 -0.457 RESID 12 (K): HA 4.186 4.186 4.192 -0.006 RESID 12 (K): C 176.406 176.406 177.299 -0.893 RESID 12 (K): CA 56.265 56.265 56.101 0.164 RESID 12 (K): CB 33.002 33.002 32.039 0.963 RESID 12 (K): H 8.191 8.191 8.195 -0.004 RESID 13 (M): N 120.939 120.939 123.456 -2.517 RESID 13 (M): HA 4.296 4.296 4.504 -0.208 RESID 13 (M): C 176.355 176.355 176.858 -0.503 RESID 13 (M): CA 55.176 55.176 55.992 -0.816 RESID 13 (M): CB 32.875 32.875 33.013 -0.138 RESID 13 (M): H 8.201 8.201 8.337 -0.136 RESID 14 (G): N 109.158 109.158 105.241 3.917 RESID 14 (G): C 173.088 173.088 173.091 -0.003 RESID 14 (G): CA 44.885 44.885 45.352 -0.467 RESID 14 (G): H 7.737 7.737 8.746 -1.009 RESID 15 (C): N 116.564 116.564 118.609 -2.045 RESID 15 (C): HA 3.886 3.886 4.187 -0.301 RESID 15 (C): C 173.720 173.720 175.181 -1.461 RESID 15 (C): CA 57.742 57.742 58.009 -0.267 RESID 15 (C): CB 27.361 27.361 25.425 1.936 RESID 15 (C): H 6.996 6.996 7.692 -0.696 RESID 16 (W): N 118.113 118.113 125.086 -6.973 RESID 16 (W): HA 4.539 4.539 4.788 -0.249 RESID 16 (W): C 177.733 177.733 175.923 1.810 RESID 16 (W): CA 57.032 57.032 55.656 1.376 RESID 16 (W): CB 30.282 30.282 30.311 -0.029 RESID 16 (W): H 6.691 6.691 8.023 -1.332 RESID 17 (S): N 121.782 121.782 114.377 7.405 RESID 17 (S): HA 4.590 4.590 4.861 -0.271 RESID 17 (S): C 175.037 175.037 176.397 -1.360 RESID 17 (S): CA 57.892 57.892 57.444 0.448 RESID 17 (S): CB 64.225 64.225 65.193 -0.968 RESID 17 (S): H 9.164 9.164 8.529 0.635 RESID 18 (I): N 122.378 122.378 122.615 -0.237 RESID 18 (I): HA 3.770 3.770 3.973 -0.203 RESID 18 (I): C 177.541 177.541 178.191 -0.650 RESID 18 (I): CA 65.208 65.208 63.958 1.250 RESID 18 (I): CB 37.488 37.488 37.252 0.236 RESID 18 (I): H 9.017 9.017 9.077 -0.060 RESID 19 (E): N 118.734 118.734 118.754 -0.020 RESID 19 (E): HA 4.051 4.051 4.029 0.022 RESID 19 (E): C 178.923 178.923 178.956 -0.033 RESID 19 (E): CA 60.065 60.065 59.893 0.172 RESID 19 (E): CB 28.540 28.540 29.149 -0.609 RESID 19 (E): H 8.838 8.838 8.866 -0.028 RESID 20 (H): N 121.433 121.433 119.072 2.361 RESID 20 (H): HA 4.091 4.091 4.357 -0.266 RESID 20 (H): C 177.234 177.234 177.250 -0.016 RESID 20 (H): CA 60.471 60.471 59.345 1.126 RESID 20 (H): CB 31.538 31.538 29.349 2.189 RESID 20 (H): H 8.073 8.073 7.792 0.281 RESID 21 (V): N 118.624 118.624 119.322 -0.698 RESID 21 (V): HA 3.004 3.004 3.172 -0.168 RESID 21 (V): CA 66.640 66.640 66.791 -0.151 RESID 21 (V): CB 31.183 31.183 31.553 -0.370 RESID 21 (V): H 7.716 7.716 7.495 0.221 RESID 22 (E): N 116.998 116.998 117.184 -0.186 RESID 22 (E): HA 3.626 3.626 3.947 -0.321 RESID 22 (E): C 178.718 178.718 178.415 0.303 RESID 22 (E): CA 59.884 59.884 59.055 0.829 RESID 22 (E): CB 29.859 29.859 29.224 0.635 RESID 22 (E): H 8.585 8.585 8.229 0.356 RESID 23 (Q): N 115.542 115.542 117.052 -1.510 RESID 23 (Q): HA 3.722 3.722 4.209 -0.487 RESID 23 (Q): C 177.763 177.763 177.241 0.522 RESID 23 (Q): CA 57.878 57.878 57.012 0.866 RESID 23 (Q): CB 29.012 29.012 29.506 -0.494 RESID 23 (Q): H 7.515 7.515 7.879 -0.364 RESID 24 (Y): N 112.086 112.086 116.575 -4.489 RESID 24 (Y): HA 4.406 4.406 4.485 -0.079 RESID 24 (Y): C 176.897 176.897 175.287 1.610 RESID 24 (Y): CA 58.520 58.520 57.470 1.050 RESID 24 (Y): CB 39.767 39.767 38.811 0.956 RESID 24 (Y): H 7.797 7.797 7.614 0.183 RESID 25 (L): N 124.285 124.285 121.706 2.579 RESID 25 (L): HA 4.426 4.426 4.245 0.181 RESID 25 (L): C 178.206 178.206 177.770 0.436 RESID 25 (L): CA 57.223 57.223 56.022 1.201 RESID 25 (L): CB 40.655 40.655 41.603 -0.948 RESID 25 (L): H 8.611 8.611 7.677 0.934 RESID 26 (G): N 112.197 112.197 113.509 -1.312 RESID 26 (G): C 174.078 174.078 174.418 -0.340 RESID 26 (G): CA 44.967 44.967 44.741 0.226 RESID 26 (G): H 8.927 8.927 8.757 0.170 RESID 27 (T): N 111.235 111.235 113.432 -2.197 RESID 27 (T): HA 4.679 4.679 4.563 0.116 RESID 27 (T): C 176.040 176.040 174.164 1.876 RESID 27 (T): CA 60.635 60.635 60.719 -0.084 RESID 27 (T): CB 72.509 72.509 71.195 1.314 RESID 27 (T): H 7.642 7.642 7.573 0.069 RESID 28 (D): N 119.211 119.211 118.037 1.174 RESID 28 (D): HA 4.180 4.180 4.518 -0.338 RESID 28 (D): C 177.080 177.080 177.529 -0.449 RESID 28 (D): CA 56.882 56.882 56.393 0.489 RESID 28 (D): CB 40.286 40.286 40.735 -0.449 RESID 28 (D): H 8.746 8.746 8.626 0.120 RESID 29 (E): N 116.206 116.206 118.590 -2.384 RESID 29 (E): HA 3.907 3.907 4.239 -0.332 RESID 29 (E): C 176.859 176.859 176.052 0.807 RESID 29 (E): CA 57.059 57.059 57.419 -0.360 RESID 29 (E): CB 30.048 30.048 30.647 -0.599 RESID 29 (E): H 7.549 7.549 7.801 -0.252 RESID 30 (L): N 117.943 117.943 119.253 -1.310 RESID 30 (L): HA 4.204 4.204 4.722 -0.518 RESID 30 (L): CA 53.214 53.214 52.180 1.034 RESID 30 (L): CB 41.569 41.569 43.186 -1.617 RESID 30 (L): H 6.896 6.896 7.413 -0.517 RESID 31 (P): HA 4.235 4.235 4.654 -0.419 RESID 31 (P): C 177.690 177.690 177.847 -0.157 RESID 31 (P): CA 62.587 62.587 62.589 -0.001 RESID 31 (P): CB 32.234 32.234 32.400 -0.166 RESID 32 (K): N 122.003 122.003 123.309 -1.306 RESID 32 (K): HA 3.661 3.661 3.791 -0.130 RESID 32 (K): C 178.650 178.650 178.312 0.338 RESID 32 (K): CA 60.799 60.799 60.559 0.240 RESID 32 (K): CB 32.930 32.930 32.131 0.799 RESID 32 (K): H 9.005 9.005 8.742 0.263 RESID 33 (N): N 112.554 112.554 117.182 -4.628 RESID 33 (N): HA 4.296 4.296 4.403 -0.107 RESID 33 (N): C 177.166 177.166 176.726 0.440 RESID 33 (N): CA 56.227 56.227 56.907 -0.680 RESID 33 (N): CB 38.375 38.375 38.054 0.321 RESID 33 (N): H 9.009 9.009 8.435 0.574 RESID 34 (D): N 119.628 119.628 119.570 0.058 RESID 34 (D): HA 4.337 4.337 4.391 -0.054 RESID 34 (D): C 178.735 178.735 177.976 0.759 RESID 34 (D): CA 57.332 57.332 57.438 -0.106 RESID 34 (D): CB 39.645 39.645 40.706 -1.062 RESID 34 (D): H 7.336 7.336 8.243 -0.907 RESID 35 (L): N 121.739 121.739 121.308 0.431 RESID 35 (L): HA 4.160 4.160 4.244 -0.084 RESID 35 (L): C 177.967 177.967 178.287 -0.320 RESID 35 (L): CA 57.701 57.701 58.203 -0.502 RESID 35 (L): CB 42.251 42.251 41.948 0.303 RESID 35 (L): H 6.746 6.746 7.556 -0.810 RESID 36 (I): N 118.743 118.743 118.360 0.383 RESID 36 (I): HA 3.278 3.278 3.595 -0.317 RESID 36 (I): C 177.319 177.319 178.177 -0.858 RESID 36 (I): CA 66.640 66.640 65.633 1.007 RESID 36 (I): CB 38.389 38.389 37.459 0.930 RESID 36 (I): H 8.091 8.091 8.053 0.038 RESID 37 (T): N 114.997 114.997 116.477 -1.480 RESID 37 (T): HA 3.996 3.996 4.194 -0.198 RESID 37 (T): C 175.733 175.733 176.284 -0.551 RESID 37 (T): CA 66.558 66.558 66.910 -0.352 RESID 37 (T): CB 68.769 68.769 68.842 -0.073 RESID 37 (T): H 8.255 8.255 8.138 0.117 RESID 38 (Y): N 120.803 120.803 123.373 -2.570 RESID 38 (Y): HA 3.948 3.948 4.145 -0.197 RESID 38 (Y): C 178.752 178.752 177.646 1.106 RESID 38 (Y): CA 62.614 62.614 62.113 0.501 RESID 38 (Y): CB 38.703 38.703 38.483 0.220 RESID 38 (Y): H 7.643 7.643 8.154 -0.511 RESID 39 (L): N 119.424 119.424 119.341 0.083 RESID 39 (L): HA 3.449 3.449 3.484 -0.035 RESID 39 (L): C 178.172 178.172 178.945 -0.773 RESID 39 (L): CA 58.015 58.015 58.110 -0.095 RESID 39 (L): CB 41.351 41.351 41.374 -0.023 RESID 39 (L): H 8.163 8.163 8.238 -0.075 RESID 40 (Q): N 116.368 116.368 115.858 0.510 RESID 40 (Q): HA 3.955 3.955 4.116 -0.161 RESID 40 (Q): C 178.087 178.087 177.577 0.510 RESID 40 (Q): CA 59.284 59.284 58.246 1.038 RESID 40 (Q): CB 28.167 28.167 28.471 -0.305 RESID 40 (Q): H 8.608 8.608 8.060 0.548 RESID 41 (K): N 115.406 115.406 118.809 -3.403 RESID 41 (K): HA 4.091 4.091 4.288 -0.197 RESID 41 (K): C 177.524 177.524 177.609 -0.085 RESID 41 (K): CA 57.551 57.551 58.183 -0.632 RESID 41 (K): CB 33.230 33.230 32.907 0.323 RESID 41 (K): H 7.745 7.745 7.668 0.077 RESID 42 (N): N 113.618 113.618 115.215 -1.597 RESID 42 (N): HA 4.638 4.638 4.700 -0.062 RESID 42 (N): C 173.805 173.805 174.674 -0.869 RESID 42 (N): CA 54.753 54.753 54.261 0.492 RESID 42 (N): CB 41.542 41.542 40.265 1.277 RESID 42 (N): H 7.093 7.093 7.861 -0.768 RESID 43 (A): N 123.067 123.067 122.968 0.099 RESID 43 (A): HA 4.584 4.584 4.652 -0.068 RESID 43 (A): C 175.698 175.698 176.543 -0.845 RESID 43 (A): CA 51.095 51.095 51.326 -0.231 RESID 43 (A): CB 21.834 21.834 20.285 1.549 RESID 43 (A): H 8.173 8.173 7.741 0.432 RESID 44 (D): N 117.619 117.619 119.150 -1.531 RESID 44 (D): HA 4.570 4.570 4.660 -0.090 RESID 44 (D): C 175.954 175.954 177.326 -1.372 RESID 44 (D): CA 52.788 52.788 54.003 -1.215 RESID 44 (D): CB 42.415 42.415 42.501 -0.085 RESID 44 (D): H 8.144 8.144 8.490 -0.346 RESID 45 (A): N 121.671 121.671 125.175 -3.504 RESID 45 (A): HA 3.968 3.968 4.111 -0.143 RESID 45 (A): C 180.168 180.168 179.278 0.890 RESID 45 (A): CA 55.799 55.799 54.927 0.872 RESID 45 (A): CB 18.504 18.504 18.381 0.123 RESID 45 (A): H 8.438 8.438 8.577 -0.139 RESID 46 (A): N 120.241 120.241 121.643 -1.402 RESID 46 (A): HA 3.961 3.961 4.174 -0.213 RESID 46 (A): C 180.526 180.526 179.546 0.980 RESID 46 (A): CA 55.299 55.299 54.728 0.571 RESID 46 (A): CB 17.903 17.903 18.116 -0.213 RESID 46 (A): H 8.331 8.331 8.346 -0.015 RESID 47 (F): N 122.948 122.948 118.238 4.710 RESID 47 (F): HA 4.290 4.290 4.233 0.057 RESID 47 (F): C 177.558 177.558 176.900 0.658 RESID 47 (F): CA 61.741 61.741 61.794 -0.053 RESID 47 (F): CB 39.194 39.194 39.613 -0.419 RESID 47 (F): H 8.123 8.123 7.971 0.152 RESID 48 (L): N 118.692 118.692 118.193 0.499 RESID 48 (L): HA 3.914 3.914 4.243 -0.329 RESID 48 (L): C 179.435 179.435 179.330 0.105 RESID 48 (L): CA 57.974 57.974 56.780 1.194 RESID 48 (L): CB 40.840 40.840 40.782 0.058 RESID 48 (L): H 8.280 8.280 7.652 0.628 RESID 49 (R): N 117.807 117.807 118.239 -0.432 RESID 49 (R): HA 3.934 3.934 4.077 -0.143 RESID 49 (R): C 180.015 180.015 178.184 1.831 RESID 49 (R): CA 59.502 59.502 59.060 0.441 RESID 49 (R): CB 29.798 29.798 29.996 -0.198 RESID 49 (R): H 8.229 8.229 8.038 0.191 RESID 50 (H): N 121.126 121.126 120.480 0.646 RESID 50 (H): HA 3.886 3.886 4.190 -0.304 RESID 50 (H): C 176.944 176.944 175.980 0.964 RESID 50 (H): CA 59.666 59.666 58.895 0.771 RESID 50 (H): CB 29.968 29.968 30.036 -0.068 RESID 50 (H): H 8.101 8.101 7.608 0.493 RESID 51 (W): N 114.844 114.844 116.983 -2.139 RESID 51 (W): HA 4.105 4.105 4.553 -0.448 RESID 51 (W): C 173.481 173.481 175.365 -1.884 RESID 51 (W): CA 57.046 57.046 57.083 -0.037 RESID 51 (W): CB 29.095 29.095 29.472 -0.377 RESID 51 (W): H 7.653 7.653 7.929 -0.276 RESID 52 (K): N 115.576 115.576 114.266 1.310 RESID 52 (K): HA 3.952 3.952 3.872 0.080 RESID 52 (K): C 176.108 176.108 176.781 -0.673 RESID 52 (K): CA 57.223 57.223 57.533 -0.310 RESID 52 (K): CB 28.071 28.071 29.151 -1.080 RESID 52 (K): H 7.511 7.511 7.820 -0.309 RESID 53 (L): N 118.190 118.190 116.352 1.838 RESID 53 (L): HA 4.542 4.542 4.353 0.189 RESID 53 (L): C 175.801 175.801 177.154 -1.353 RESID 53 (L): CA 52.774 52.774 55.082 -2.308 RESID 53 (L): CB 42.784 42.784 41.159 1.625 RESID 53 (L): H 8.737 8.737 8.195 0.542 RESID 54 (T): N 108.341 108.341 113.180 -4.839 RESID 54 (T): HA 4.372 4.372 4.390 -0.018 RESID 54 (T): C 174.146 174.146 175.818 -1.672 RESID 54 (T): CA 60.772 60.772 62.918 -2.146 RESID 54 (T): CB 69.970 69.970 69.281 0.689 RESID 54 (T): H 7.110 7.110 7.562 -0.452 RESID 55 (G): N 109.311 109.311 109.882 -0.571 RESID 55 (G): C 173.583 173.583 174.068 -0.485 RESID 55 (G): CA 43.985 43.985 44.536 -0.551 RESID 55 (G): H 8.299 8.299 7.425 0.874 RESID 56 (T): N 109.652 109.652 115.642 -5.990 RESID 56 (T): HA 4.222 4.222 4.467 -0.245 RESID 56 (T): CA 61.195 61.195 61.082 0.113 RESID 56 (T): CB 70.257 70.257 69.671 0.586 RESID 56 (T): H 8.153 8.153 8.303 -0.150 RESID 57 (N): HA 4.064 4.064 4.420 -0.356 RESID 57 (N): CA 56.882 56.882 56.336 0.546 RESID 57 (N): CB 37.993 37.993 38.253 -0.260 RESID 58 (K): N 118.130 118.130 120.630 -2.500 RESID 58 (K): HA 3.777 3.777 3.955 -0.178 RESID 58 (K): C 178.377 178.377 178.577 -0.200 RESID 58 (K): CA 59.502 59.502 60.012 -0.510 RESID 58 (K): CB 32.425 32.425 32.441 -0.016 RESID 58 (K): H 8.315 8.315 7.877 0.438 RESID 59 (S): N 115.440 115.440 115.081 0.359 RESID 59 (S): HA 4.071 4.071 4.248 -0.177 RESID 59 (S): C 176.586 176.586 176.753 -0.167 RESID 59 (S): CA 60.922 60.922 61.441 -0.519 RESID 59 (S): CB 62.942 62.942 62.725 0.217 RESID 59 (S): H 7.742 7.742 7.772 -0.030 RESID 60 (I): N 123.459 123.459 123.620 -0.161 RESID 60 (I): HA 3.772 3.772 3.663 0.109 RESID 60 (I): C 177.567 177.567 177.800 -0.233 RESID 60 (I): CA 64.751 64.751 65.451 -0.700 RESID 60 (I): CB 38.355 38.355 37.727 0.628 RESID 60 (I): H 8.052 8.052 7.877 0.175 RESID 61 (R): N 116.845 116.845 118.683 -1.838 RESID 61 (R): HA 3.751 3.751 4.102 -0.351 RESID 61 (R): C 177.336 177.336 177.960 -0.624 RESID 61 (R): CA 59.489 59.489 58.806 0.683 RESID 61 (R): CB 30.002 30.002 29.943 0.059 RESID 61 (R): H 8.151 8.151 8.058 0.093 RESID 62 (K): N 116.070 116.070 119.253 -3.183 RESID 62 (K): HA 4.098 4.098 4.170 -0.072 RESID 62 (K): C 177.592 177.592 178.549 -0.957 RESID 62 (K): CA 57.537 57.537 58.373 -0.836 RESID 62 (K): CB 32.862 32.862 32.033 0.829 RESID 62 (K): H 7.322 7.322 7.645 -0.323 RESID 63 (N): N 115.627 115.627 115.419 0.208 RESID 63 (N): HA 4.686 4.686 4.711 -0.025 RESID 63 (N): C 175.101 175.101 175.904 -0.803 RESID 63 (N): CA 53.989 53.989 55.014 -1.025 RESID 63 (N): CB 40.231 40.231 39.545 0.686 RESID 63 (N): H 7.837 7.837 8.080 -0.243 RESID 64 (R): N 119.833 119.833 120.703 -0.870 RESID 64 (R): HA 4.871 4.871 4.535 0.336 RESID 64 (R): C 175.046 175.046 175.358 -0.312 RESID 64 (R): CA 53.637 53.637 55.426 -1.789 RESID 64 (R): CB 31.749 31.749 30.965 0.784 RESID 64 (R): H 8.001 8.001 8.131 -0.130 RESID 65 (N): N 120.471 120.471 121.887 -1.416 RESID 65 (N): HA 4.697 4.697 4.774 -0.077 RESID 65 (N): CA 51.310 51.310 53.331 -2.022 RESID 65 (N): CB 39.117 39.117 39.940 -0.823 RESID 65 (N): H 8.537 8.537 8.725 -0.188 RESID 66 (C): HA 3.852 3.852 4.108 -0.256 RESID 66 (C): C 176.023 176.023 176.862 -0.839 RESID 66 (C): CA 64.784 64.784 62.966 1.818 RESID 66 (C): CB 26.788 26.788 27.588 -0.800 RESID 67 (S): N 115.287 115.287 115.491 -0.204 RESID 67 (S): C 177.532 177.532 176.930 0.602 RESID 67 (S): CB 62.148 62.148 62.517 -0.369 RESID 67 (S): H 8.319 8.319 8.489 -0.170 RESID 68 (Q): N 123.110 123.110 120.085 3.025 RESID 68 (Q): HA 4.153 4.153 4.222 -0.069 RESID 68 (Q): C 178.701 178.701 178.594 0.107 RESID 68 (Q): CA 58.615 58.615 58.453 0.162 RESID 68 (Q): CB 28.262 28.262 28.473 -0.211 RESID 68 (Q): H 8.233 8.233 7.986 0.247 RESID 69 (L): N 119.645 119.645 119.785 -0.140 RESID 69 (L): HA 3.900 3.900 4.030 -0.130 RESID 69 (L): C 178.535 178.535 178.951 -0.416 RESID 69 (L): CA 57.332 57.332 56.825 0.507 RESID 69 (L): CB 41.965 41.965 41.813 0.152 RESID 69 (L): H 7.721 7.721 7.496 0.225 RESID 70 (I): N 120.437 120.437 120.931 -0.494 RESID 70 (I): HA 3.298 3.298 3.552 -0.254 RESID 70 (I): C 177.336 177.336 177.856 -0.520 RESID 70 (I): CA 66.231 66.231 65.956 0.275 RESID 70 (I): CB 37.734 37.734 37.511 0.223 RESID 70 (I): H 8.458 8.458 8.453 0.005 RESID 71 (A): N 121.825 121.825 121.264 0.561 RESID 71 (A): HA 3.879 3.879 3.927 -0.048 RESID 71 (A): C 180.151 180.151 179.078 1.073 RESID 71 (A): CA 55.244 55.244 54.948 0.296 RESID 71 (A): CB 17.849 17.849 18.105 -0.255 RESID 71 (A): H 7.632 7.632 7.944 -0.312 RESID 72 (A): N 121.620 121.620 121.652 -0.032 RESID 72 (A): HA 1.924 1.924 2.654 -0.730 RESID 72 (A): C 178.786 178.786 178.793 -0.007 RESID 72 (A): CA 53.879 53.879 54.326 -0.447 RESID 72 (A): CB 17.248 17.248 17.805 -0.558 RESID 72 (A): H 7.266 7.266 7.581 -0.315 RESID 73 (Y): N 119.594 119.594 119.359 0.235 RESID 73 (Y): HA 4.043 4.043 4.315 -0.272 RESID 73 (Y): C 177.677 177.677 177.917 -0.240 RESID 73 (Y): CA 62.928 62.928 61.924 1.004 RESID 73 (Y): CB 38.989 38.989 38.663 0.326 RESID 73 (Y): H 8.393 8.393 7.938 0.455 RESID 74 (K): N 119.432 119.432 119.538 -0.106 RESID 74 (K): HA 3.654 3.654 3.902 -0.248 RESID 74 (K): C 178.462 178.462 178.361 0.101 RESID 74 (K): CA 60.690 60.690 60.660 0.030 RESID 74 (K): CB 32.548 32.548 32.219 0.329 RESID 74 (K): H 8.848 8.848 8.356 0.492 RESID 75 (D): N 118.658 118.658 119.360 -0.702 RESID 75 (D): HA 4.501 4.501 4.532 -0.031 RESID 75 (D): C 178.569 178.569 178.836 -0.267 RESID 75 (D): CA 57.783 57.783 57.529 0.254 RESID 75 (D): CB 42.743 42.743 41.114 1.629 RESID 75 (D): H 7.609 7.609 8.104 -0.495 RESID 76 (F): N 120.539 120.539 120.851 -0.312 RESID 76 (F): HA 3.725 3.725 4.094 -0.369 RESID 76 (F): C 178.010 178.010 177.302 0.708 RESID 76 (F): CA 61.315 61.315 60.339 0.976 RESID 76 (F): CB 38.857 38.857 38.942 -0.085 RESID 76 (F): H 8.659 8.659 8.025 0.634 RESID 77 (C): N 116.419 116.419 119.739 -3.320 RESID 77 (C): HA 3.640 3.640 3.950 -0.310 RESID 77 (C): C 176.347 176.347 177.339 -0.992 RESID 77 (C): CA 62.983 62.983 62.366 0.617 RESID 77 (C): CB 27.143 27.143 27.102 0.041 RESID 77 (C): H 8.053 8.053 7.999 0.054 RESID 78 (E): N 117.773 117.773 119.066 -1.293 RESID 78 (E): HA 3.957 3.957 4.069 -0.112 RESID 78 (E): C 177.422 177.422 178.058 -0.636 RESID 78 (E): CA 57.701 57.701 58.831 -1.130 RESID 78 (E): CB 29.750 29.750 29.521 0.229 RESID 78 (E): H 7.814 7.814 8.339 -0.525 RESID 79 (H): N 115.747 115.747 117.664 -1.917 RESID 79 (H): HA 4.590 4.590 4.442 0.148 RESID 79 (H): C 175.733 175.733 176.322 -0.589 RESID 79 (H): CA 56.459 56.459 57.553 -1.094 RESID 79 (H): CB 29.600 29.600 30.986 -1.386 RESID 79 (H): H 7.909 7.909 7.732 0.177 RESID 80 (G): N 109.277 109.277 108.196 1.081 RESID 80 (G): C 174.300 174.300 174.118 0.182 RESID 80 (G): CA 45.909 45.909 44.613 1.296 RESID 80 (G): H 8.060 8.060 7.588 0.472 RESID 81 (T): N 113.584 113.584 114.219 -0.635 RESID 81 (T): HA 4.180 4.180 3.894 0.286 RESID 81 (T): C 174.914 174.914 176.373 -1.459 RESID 81 (T): CA 62.177 62.177 63.294 -1.117 RESID 81 (T): CB 69.656 69.656 68.917 0.739 RESID 81 (T): H 7.858 7.858 7.259 0.599 RESID 82 (K): N 123.391 123.391 126.207 -2.816 RESID 82 (K): HA 4.276 4.276 3.979 0.297 RESID 82 (K): C 176.807 176.807 178.482 -1.675 RESID 82 (K): CA 56.227 56.227 58.797 -2.570 RESID 82 (K): CB 32.698 32.698 31.997 0.701 RESID 82 (K): H 8.304 8.304 8.864 -0.560 RESID 83 (S): N 116.632 116.632 113.769 2.863 RESID 83 (S): HA 4.269 4.269 4.094 0.175 RESID 83 (S): C 175.136 175.136 175.027 0.109 RESID 83 (S): CA 58.670 58.670 60.099 -1.429 RESID 83 (S): CB 63.774 63.774 63.448 0.326 RESID 83 (S): H 8.253 8.253 7.507 0.746 RESID 84 (G): N 110.588 110.588 107.276 3.312 RESID 84 (G): C 174.163 174.163 173.838 0.325 RESID 84 (G): CA 45.363 45.363 45.040 0.323 RESID 84 (G): H 8.305 8.305 7.802 0.503 RESID 85 (L): N 120.752 120.752 120.416 0.336 RESID 85 (L): HA 4.208 4.208 4.384 -0.176 RESID 85 (L): C 177.217 177.217 176.039 1.178 RESID 85 (L): CA 55.190 55.190 54.710 0.480 RESID 85 (L): CB 42.306 42.306 41.242 1.064 RESID 85 (L): H 7.957 7.957 7.818 0.139 RESID 86 (N): N 118.981 118.981 120.951 -1.970 RESID 86 (N): HA 4.563 4.563 5.235 -0.672 RESID 86 (N): C 174.982 174.982 174.945 0.037 RESID 86 (N): CA 53.333 53.333 52.645 0.688 RESID 86 (N): CB 38.594 38.594 40.521 -1.927 RESID 86 (N): H 8.388 8.388 8.562 -0.174 RESID 87 (Q): N 120.769 120.769 120.759 0.010 RESID 87 (Q): HA 4.249 4.249 4.382 -0.133 RESID 87 (Q): C 175.323 175.323 176.377 -1.054 RESID 87 (Q): CA 55.626 55.626 55.701 -0.075 RESID 87 (Q): CB 29.695 29.695 27.635 2.060 RESID 87 (Q): H 8.248 8.248 8.112 0.136 N HA C CA CB H RESID 3 (D): -1.125 -0.087 -0.385 0.137 -0.638 -0.570 RESID 4 (S): -0.733 0.052 -1.098 -3.048 0.553 -0.415 RESID 5 (D): 3.371 -0.122 -1.519 -1.600 0.789 -0.385 RESID 6 (K): 1.502 0.111 -1.155 -2.239 0.733 0.209 RESID 7 (E): 5.104 -0.245 -0.769 -0.177 -0.472 0.424 RESID 8 (K): 0.284 -0.382 1.148 2.249 1.292 0.214 RESID 9 (E): -2.219 -0.033 -0.104 -0.623 -0.360 0.243 RESID 10 (N): 3.051 -0.377 0.234 1.611 1.463 -0.377 RESID 11 (G): 3.289 ----- -0.047 0.411 ----- -0.383 RESID 12 (K): -0.457 -0.006 -0.893 0.164 0.963 -0.004 RESID 13 (M): -2.517 -0.208 -0.503 -0.816 -0.138 -0.136 RESID 14 (G): 3.917 ----- -0.003 -0.467 ----- -1.009 RESID 15 (C): -2.045 -0.301 -1.461 -0.267 1.936 -0.696 RESID 16 (W): -6.973 -0.249 1.810 1.376 -0.029 -1.332 RESID 17 (S): 7.405 -0.271 -1.360 0.448 -0.968 0.635 RESID 18 (I): -0.237 -0.203 -0.650 1.250 0.236 -0.060 RESID 19 (E): -0.020 0.022 -0.033 0.172 -0.609 -0.028 RESID 20 (H): 2.361 -0.266 -0.016 1.126 2.189 0.281 RESID 21 (V): -0.698 -0.168 ----- -0.151 -0.370 0.221 RESID 22 (E): -0.186 -0.321 0.303 0.829 0.635 0.356 RESID 23 (Q): -1.510 -0.487 0.522 0.866 -0.494 -0.364 RESID 24 (Y): -4.489 -0.079 1.610 1.050 0.956 0.183 RESID 25 (L): 2.579 0.181 0.436 1.201 -0.948 0.934 RESID 26 (G): -1.312 ----- -0.340 0.226 ----- 0.170 RESID 27 (T): -2.197 0.116 1.876 -0.084 1.314 0.069 RESID 28 (D): 1.174 -0.338 -0.449 0.489 -0.449 0.120 RESID 29 (E): -2.384 -0.332 0.807 -0.360 -0.599 -0.252 RESID 30 (L): -1.310 -0.518 ----- 1.034 -1.617 -0.517 RESID 31 (P): ----- -0.419 -0.157 -0.001 -0.166 ----- RESID 32 (K): -1.306 -0.130 0.338 0.240 0.799 0.263 RESID 33 (N): -4.628 -0.107 0.440 -0.680 0.321 0.574 RESID 34 (D): 0.058 -0.054 0.759 -0.106 -1.062 -0.907 RESID 35 (L): 0.431 -0.084 -0.320 -0.502 0.303 -0.810 RESID 36 (I): 0.383 -0.317 -0.858 1.007 0.930 0.038 RESID 37 (T): -1.480 -0.198 -0.551 -0.352 -0.073 0.117 RESID 38 (Y): -2.570 -0.197 1.106 0.501 0.220 -0.511 RESID 39 (L): 0.083 -0.035 -0.773 -0.095 -0.023 -0.075 RESID 40 (Q): 0.510 -0.161 0.510 1.038 -0.305 0.548 RESID 41 (K): -3.403 -0.197 -0.085 -0.632 0.323 0.077 RESID 42 (N): -1.597 -0.062 -0.869 0.492 1.277 -0.768 RESID 43 (A): 0.099 -0.068 -0.845 -0.231 1.549 0.432 RESID 44 (D): -1.531 -0.090 -1.372 -1.215 -0.085 -0.346 RESID 45 (A): -3.504 -0.143 0.890 0.872 0.123 -0.139 RESID 46 (A): -1.402 -0.213 0.980 0.571 -0.213 -0.015 RESID 47 (F): 4.710 0.057 0.658 -0.053 -0.419 0.152 RESID 48 (L): 0.499 -0.329 0.105 1.194 0.058 0.628 RESID 49 (R): -0.432 -0.143 1.831 0.441 -0.198 0.191 RESID 50 (H): 0.646 -0.304 0.964 0.771 -0.068 0.493 RESID 51 (W): -2.139 -0.448 -1.884 -0.037 -0.377 -0.276 RESID 52 (K): 1.310 0.080 -0.673 -0.310 -1.080 -0.309 RESID 53 (L): 1.838 0.189 -1.353 -2.308 1.625 0.542 RESID 54 (T): -4.839 -0.018 -1.672 -2.146 0.689 -0.452 RESID 55 (G): -0.571 ----- -0.485 -0.551 ----- 0.874 RESID 56 (T): -5.990 -0.245 ----- 0.113 0.586 -0.150 RESID 57 (N): ----- -0.356 ----- 0.546 -0.260 ----- RESID 58 (K): -2.500 -0.178 -0.200 -0.510 -0.016 0.438 RESID 59 (S): 0.359 -0.177 -0.167 -0.519 0.217 -0.030 RESID 60 (I): -0.161 0.109 -0.233 -0.700 0.628 0.175 RESID 61 (R): -1.838 -0.351 -0.624 0.683 0.059 0.093 RESID 62 (K): -3.183 -0.072 -0.957 -0.836 0.829 -0.323 RESID 63 (N): 0.208 -0.025 -0.803 -1.025 0.686 -0.243 RESID 64 (R): -0.870 0.336 -0.312 -1.789 0.784 -0.130 RESID 65 (N): -1.416 -0.077 ----- -2.022 -0.823 -0.188 RESID 66 (C): ----- -0.256 -0.839 1.818 -0.800 ----- RESID 67 (S): -0.204 ----- 0.602 ----- -0.369 -0.170 RESID 68 (Q): 3.025 -0.069 0.107 0.162 -0.211 0.247 RESID 69 (L): -0.140 -0.130 -0.416 0.507 0.152 0.225 RESID 70 (I): -0.494 -0.254 -0.520 0.275 0.223 0.005 RESID 71 (A): 0.561 -0.048 1.073 0.296 -0.255 -0.312 RESID 72 (A): -0.032 -0.730 -0.007 -0.447 -0.558 -0.315 RESID 73 (Y): 0.235 -0.272 -0.240 1.004 0.326 0.455 RESID 74 (K): -0.106 -0.248 0.101 0.030 0.329 0.492 RESID 75 (D): -0.702 -0.031 -0.267 0.254 1.629 -0.495 RESID 76 (F): -0.312 -0.369 0.708 0.976 -0.085 0.634 RESID 77 (C): -3.320 -0.310 -0.992 0.617 0.041 0.054 RESID 78 (E): -1.293 -0.112 -0.636 -1.130 0.229 -0.525 RESID 79 (H): -1.917 0.148 -0.589 -1.094 -1.386 0.177 RESID 80 (G): 1.081 ----- 0.182 1.296 ----- 0.472 RESID 81 (T): -0.635 0.286 -1.459 -1.117 0.739 0.599 RESID 82 (K): -2.816 0.297 -1.675 -2.570 0.701 -0.560 RESID 83 (S): 2.863 0.175 0.109 -1.429 0.326 0.746 RESID 84 (G): 3.312 ----- 0.325 0.323 ----- 0.503 RESID 85 (L): 0.336 -0.176 1.178 0.480 1.064 0.139 RESID 86 (N): -1.970 -0.672 0.037 0.688 -1.927 -0.174 RESID 87 (Q): 0.010 -0.133 -1.054 -0.075 2.060 0.136 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 83 Average Difference: 0.425 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 91 Average Difference: 0.106 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 81 Average Difference: 0.139 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 85 Average Difference: 0.035 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 80 Average Difference: -0.171 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 83 Average Difference: 0.001 +/- 0.444 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 122.933 -0.819 RESID 2 (K): HA 4.229 4.229 4.681 -0.452 RESID 2 (K): C 176.466 176.466 175.118 1.348 RESID 2 (K): CA 56.363 56.363 56.137 0.226 RESID 2 (K): CB 33.080 33.080 32.775 0.305 RESID 2 (K): H 8.503 8.503 8.409 0.094 RESID 3 (D): N 121.910 121.910 123.498 -1.588 RESID 3 (D): HA 4.447 4.447 4.481 -0.034 RESID 3 (D): C 176.534 176.534 177.354 -0.820 RESID 3 (D): CA 54.971 54.971 56.851 -1.880 RESID 3 (D): CB 40.832 40.832 41.114 -0.282 RESID 3 (D): H 8.282 8.282 8.803 -0.521 RESID 4 (S): N 115.202 115.202 114.350 0.852 RESID 4 (S): HA 4.271 4.271 4.377 -0.106 RESID 4 (S): C 174.641 174.641 175.871 -1.230 RESID 4 (S): CA 58.820 58.820 60.744 -1.924 RESID 4 (S): CB 63.542 63.542 62.936 0.606 RESID 4 (S): H 8.122 8.122 8.505 -0.383 RESID 5 (D): N 122.233 122.233 119.745 2.488 RESID 5 (D): HA 4.488 4.488 4.697 -0.209 RESID 5 (D): C 176.466 176.466 177.691 -1.225 RESID 5 (D): CA 54.862 54.862 56.399 -1.537 RESID 5 (D): CB 40.777 40.777 40.279 0.498 RESID 5 (D): H 8.214 8.214 8.573 -0.359 RESID 6 (K): N 120.565 120.565 119.242 1.323 RESID 6 (K): HA 4.147 4.147 4.116 0.031 RESID 6 (K): C 176.867 176.867 178.382 -1.515 RESID 6 (K): CA 56.538 56.538 57.902 -1.364 RESID 6 (K): CB 33.002 33.002 32.315 0.687 RESID 6 (K): H 7.948 7.948 7.353 0.595 RESID 7 (E): N 121.169 121.169 118.988 2.181 RESID 7 (E): HA 4.119 4.119 4.144 -0.025 RESID 7 (E): C 176.415 176.415 178.246 -1.831 RESID 7 (E): CA 56.647 56.647 58.693 -2.046 RESID 7 (E): CB 29.992 29.992 30.152 -0.160 RESID 7 (E): H 8.221 8.221 7.737 0.484 RESID 8 (K): N 121.501 121.501 121.231 0.270 RESID 8 (K): HA 4.186 4.186 4.306 -0.120 RESID 8 (K): C 176.560 176.560 175.147 1.413 RESID 8 (K): CA 56.238 56.238 55.199 1.039 RESID 8 (K): CB 33.082 33.082 31.722 1.360 RESID 8 (K): H 8.075 8.075 7.804 0.271 RESID 9 (E): N 121.688 121.688 123.549 -1.861 RESID 9 (E): HA 4.146 4.146 4.459 -0.313 RESID 9 (E): C 175.306 175.306 175.883 -0.577 RESID 9 (E): CA 56.554 56.554 56.067 0.487 RESID 9 (E): CB 30.623 30.623 31.385 -0.762 RESID 9 (E): H 8.283 8.283 7.618 0.665 RESID 10 (N): N 124.685 124.685 122.441 2.244 RESID 10 (N): HA 4.337 4.337 4.687 -0.350 RESID 10 (N): C 176.279 176.279 175.706 0.573 RESID 10 (N): CA 54.753 54.753 53.186 1.567 RESID 10 (N): CB 40.723 40.723 38.887 1.836 RESID 10 (N): H 7.949 7.949 8.529 -0.580 RESID 11 (G): N 114.180 114.180 108.356 5.824 RESID 11 (G): C 174.419 174.419 174.361 0.058 RESID 11 (G): CA 45.527 45.527 44.879 0.648 RESID 11 (G): H 8.212 8.212 8.609 -0.397 RESID 12 (K): N 120.650 120.650 121.103 -0.453 RESID 12 (K): HA 4.186 4.186 4.159 0.027 RESID 12 (K): C 176.406 176.406 177.016 -0.610 RESID 12 (K): CA 56.265 56.265 56.152 0.113 RESID 12 (K): CB 33.002 33.002 32.644 0.358 RESID 12 (K): H 8.191 8.191 8.096 0.095 RESID 13 (M): N 120.939 120.939 121.497 -0.558 RESID 13 (M): HA 4.296 4.296 4.414 -0.118 RESID 13 (M): C 176.355 176.355 176.916 -0.561 RESID 13 (M): CA 55.176 55.176 56.217 -1.041 RESID 13 (M): CB 32.875 32.875 32.691 0.183 RESID 13 (M): H 8.201 8.201 8.462 -0.261 RESID 14 (G): N 109.158 109.158 110.519 -1.361 RESID 14 (G): C 173.088 173.088 174.059 -0.971 RESID 14 (G): CA 44.885 44.885 44.703 0.182 RESID 14 (G): H 7.737 7.737 8.619 -0.882 RESID 15 (C): N 116.564 116.564 119.830 -3.266 RESID 15 (C): HA 3.886 3.886 4.154 -0.268 RESID 15 (C): C 173.720 173.720 174.615 -0.895 RESID 15 (C): CA 57.742 57.742 57.853 -0.111 RESID 15 (C): CB 27.361 27.361 25.135 2.226 RESID 15 (C): H 6.996 6.996 7.565 -0.569 RESID 16 (W): N 118.113 118.113 128.103 -9.990 RESID 16 (W): HA 4.539 4.539 4.801 -0.262 RESID 16 (W): C 177.733 177.733 175.584 2.149 RESID 16 (W): CA 57.032 57.032 55.679 1.353 RESID 16 (W): CB 30.282 30.282 30.754 -0.472 RESID 16 (W): H 6.691 6.691 7.610 -0.919 RESID 17 (S): N 121.782 121.782 114.810 6.972 RESID 17 (S): HA 4.590 4.590 4.896 -0.306 RESID 17 (S): C 175.037 175.037 175.865 -0.828 RESID 17 (S): CA 57.892 57.892 57.013 0.879 RESID 17 (S): CB 64.225 64.225 65.844 -1.619 RESID 17 (S): H 9.164 9.164 8.604 0.560 RESID 18 (I): N 122.378 122.378 124.747 -2.369 RESID 18 (I): HA 3.770 3.770 3.937 -0.167 RESID 18 (I): C 177.541 177.541 177.918 -0.377 RESID 18 (I): CA 65.208 65.208 64.353 0.855 RESID 18 (I): CB 37.488 37.488 37.027 0.461 RESID 18 (I): H 9.017 9.017 8.941 0.076 RESID 19 (E): N 118.734 118.734 118.977 -0.243 RESID 19 (E): HA 4.051 4.051 4.315 -0.264 RESID 19 (E): C 178.923 178.923 178.853 0.070 RESID 19 (E): CA 60.065 60.065 59.273 0.792 RESID 19 (E): CB 28.540 28.540 29.005 -0.465 RESID 19 (E): H 8.838 8.838 8.854 -0.016 RESID 20 (H): N 121.433 121.433 119.394 2.039 RESID 20 (H): HA 4.091 4.091 4.408 -0.317 RESID 20 (H): C 177.234 177.234 177.128 0.106 RESID 20 (H): CA 60.471 60.471 59.359 1.112 RESID 20 (H): CB 31.538 31.538 29.395 2.143 RESID 20 (H): H 8.073 8.073 8.215 -0.142 RESID 21 (V): N 118.624 118.624 119.032 -0.408 RESID 21 (V): HA 3.004 3.004 3.159 -0.155 RESID 21 (V): CA 66.640 66.640 66.625 0.015 RESID 21 (V): CB 31.183 31.183 31.627 -0.444 RESID 21 (V): H 7.716 7.716 7.862 -0.146 RESID 22 (E): N 116.998 116.998 117.209 -0.211 RESID 22 (E): HA 3.626 3.626 3.887 -0.261 RESID 22 (E): C 178.718 178.718 178.332 0.386 RESID 22 (E): CA 59.884 59.884 58.966 0.918 RESID 22 (E): CB 29.859 29.859 29.284 0.575 RESID 22 (E): H 8.585 8.585 8.163 0.422 RESID 23 (Q): N 115.542 115.542 117.198 -1.656 RESID 23 (Q): HA 3.722 3.722 4.119 -0.397 RESID 23 (Q): C 177.763 177.763 177.657 0.106 RESID 23 (Q): CA 57.878 57.878 57.220 0.658 RESID 23 (Q): CB 29.012 29.012 29.191 -0.179 RESID 23 (Q): H 7.515 7.515 7.721 -0.206 RESID 24 (Y): N 112.086 112.086 116.226 -4.140 RESID 24 (Y): HA 4.406 4.406 4.452 -0.046 RESID 24 (Y): C 176.897 176.897 175.408 1.489 RESID 24 (Y): CA 58.520 58.520 57.725 0.795 RESID 24 (Y): CB 39.767 39.767 39.018 0.749 RESID 24 (Y): H 7.797 7.797 7.601 0.196 RESID 25 (L): N 124.285 124.285 121.338 2.947 RESID 25 (L): HA 4.426 4.426 3.993 0.433 RESID 25 (L): C 178.206 178.206 177.189 1.017 RESID 25 (L): CA 57.223 57.223 56.197 1.026 RESID 25 (L): CB 40.655 40.655 41.396 -0.741 RESID 25 (L): H 8.611 8.611 7.596 1.015 RESID 26 (G): N 112.197 112.197 112.156 0.041 RESID 26 (G): C 174.078 174.078 174.755 -0.677 RESID 26 (G): CA 44.967 44.967 44.761 0.206 RESID 26 (G): H 8.927 8.927 8.508 0.419 RESID 27 (T): N 111.235 111.235 114.401 -3.166 RESID 27 (T): HA 4.679 4.679 4.551 0.128 RESID 27 (T): C 176.040 176.040 173.814 2.226 RESID 27 (T): CA 60.635 60.635 61.107 -0.472 RESID 27 (T): CB 72.509 72.509 70.972 1.537 RESID 27 (T): H 7.642 7.642 7.647 -0.005 RESID 28 (D): N 119.211 119.211 118.936 0.275 RESID 28 (D): HA 4.180 4.180 4.617 -0.437 RESID 28 (D): C 177.080 177.080 176.958 0.122 RESID 28 (D): CA 56.882 56.882 55.623 1.260 RESID 28 (D): CB 40.286 40.286 41.054 -0.768 RESID 28 (D): H 8.746 8.746 8.588 0.158 RESID 29 (E): N 116.206 116.206 119.147 -2.941 RESID 29 (E): HA 3.907 3.907 4.325 -0.418 RESID 29 (E): C 176.859 176.859 176.233 0.626 RESID 29 (E): CA 57.059 57.059 57.379 -0.320 RESID 29 (E): CB 30.048 30.048 31.038 -0.990 RESID 29 (E): H 7.549 7.549 7.775 -0.226 RESID 30 (L): N 117.943 117.943 120.587 -2.644 RESID 30 (L): HA 4.204 4.204 4.745 -0.541 RESID 30 (L): CA 53.214 53.214 51.469 1.745 RESID 30 (L): CB 41.569 41.569 42.958 -1.389 RESID 30 (L): H 6.896 6.896 7.604 -0.708 RESID 31 (P): HA 4.235 4.235 4.826 -0.591 RESID 31 (P): C 177.690 177.690 178.076 -0.386 RESID 31 (P): CA 62.587 62.587 62.419 0.169 RESID 31 (P): CB 32.234 32.234 32.666 -0.432 RESID 32 (K): N 122.003 122.003 123.443 -1.440 RESID 32 (K): HA 3.661 3.661 3.789 -0.128 RESID 32 (K): C 178.650 178.650 178.550 0.100 RESID 32 (K): CA 60.799 60.799 60.462 0.337 RESID 32 (K): CB 32.930 32.930 32.080 0.850 RESID 32 (K): H 9.005 9.005 8.639 0.366 RESID 33 (N): N 112.554 112.554 115.981 -3.427 RESID 33 (N): HA 4.296 4.296 4.421 -0.125 RESID 33 (N): C 177.166 177.166 177.323 -0.157 RESID 33 (N): CA 56.227 56.227 56.899 -0.672 RESID 33 (N): CB 38.375 38.375 38.229 0.146 RESID 33 (N): H 9.009 9.009 8.470 0.539 RESID 34 (D): N 119.628 119.628 120.200 -0.572 RESID 34 (D): HA 4.337 4.337 4.585 -0.248 RESID 34 (D): C 178.735 178.735 178.404 0.331 RESID 34 (D): CA 57.332 57.332 56.732 0.600 RESID 34 (D): CB 39.645 39.645 40.889 -1.244 RESID 34 (D): H 7.336 7.336 7.623 -0.287 RESID 35 (L): N 121.739 121.739 121.901 -0.162 RESID 35 (L): HA 4.160 4.160 4.268 -0.108 RESID 35 (L): C 177.967 177.967 178.374 -0.407 RESID 35 (L): CA 57.701 57.701 58.290 -0.589 RESID 35 (L): CB 42.251 42.251 41.610 0.641 RESID 35 (L): H 6.746 6.746 7.511 -0.765 RESID 36 (I): N 118.743 118.743 118.266 0.477 RESID 36 (I): HA 3.278 3.278 3.632 -0.354 RESID 36 (I): C 177.319 177.319 178.121 -0.802 RESID 36 (I): CA 66.640 66.640 65.766 0.874 RESID 36 (I): CB 38.389 38.389 37.709 0.680 RESID 36 (I): H 8.091 8.091 7.954 0.137 RESID 37 (T): N 114.997 114.997 116.479 -1.482 RESID 37 (T): HA 3.996 3.996 4.098 -0.102 RESID 37 (T): C 175.733 175.733 176.163 -0.430 RESID 37 (T): CA 66.558 66.558 67.471 -0.913 RESID 37 (T): CB 68.769 68.769 68.963 -0.194 RESID 37 (T): H 8.255 8.255 8.215 0.040 RESID 38 (Y): N 120.803 120.803 123.109 -2.306 RESID 38 (Y): HA 3.948 3.948 4.142 -0.194 RESID 38 (Y): C 178.752 178.752 177.333 1.419 RESID 38 (Y): CA 62.614 62.614 62.052 0.562 RESID 38 (Y): CB 38.703 38.703 38.494 0.209 RESID 38 (Y): H 7.643 7.643 8.225 -0.582 RESID 39 (L): N 119.424 119.424 117.602 1.822 RESID 39 (L): HA 3.449 3.449 3.692 -0.243 RESID 39 (L): C 178.172 178.172 179.023 -0.851 RESID 39 (L): CA 58.015 58.015 57.547 0.468 RESID 39 (L): CB 41.351 41.351 41.601 -0.250 RESID 39 (L): H 8.163 8.163 8.171 -0.008 RESID 40 (Q): N 116.368 116.368 115.713 0.655 RESID 40 (Q): HA 3.955 3.955 4.156 -0.201 RESID 40 (Q): C 178.087 178.087 177.609 0.478 RESID 40 (Q): CA 59.284 59.284 58.042 1.242 RESID 40 (Q): CB 28.167 28.167 28.564 -0.397 RESID 40 (Q): H 8.608 8.608 8.063 0.545 RESID 41 (K): N 115.406 115.406 118.270 -2.864 RESID 41 (K): HA 4.091 4.091 4.247 -0.156 RESID 41 (K): C 177.524 177.524 177.538 -0.014 RESID 41 (K): CA 57.551 57.551 57.770 -0.219 RESID 41 (K): CB 33.230 33.230 32.796 0.434 RESID 41 (K): H 7.745 7.745 7.697 0.048 RESID 42 (N): N 113.618 113.618 115.700 -2.082 RESID 42 (N): HA 4.638 4.638 4.655 -0.017 RESID 42 (N): C 173.805 173.805 174.412 -0.607 RESID 42 (N): CA 54.753 54.753 54.109 0.644 RESID 42 (N): CB 41.542 41.542 40.819 0.723 RESID 42 (N): H 7.093 7.093 7.941 -0.848 RESID 43 (A): N 123.067 123.067 122.493 0.574 RESID 43 (A): HA 4.584 4.584 4.543 0.041 RESID 43 (A): C 175.698 175.698 175.216 0.482 RESID 43 (A): CA 51.095 51.095 50.675 0.420 RESID 43 (A): CB 21.834 21.834 19.865 1.969 RESID 43 (A): H 8.173 8.173 7.642 0.531 RESID 44 (D): N 117.619 117.619 119.198 -1.579 RESID 44 (D): HA 4.570 4.570 4.719 -0.149 RESID 44 (D): C 175.954 175.954 177.662 -1.708 RESID 44 (D): CA 52.788 52.788 53.582 -0.794 RESID 44 (D): CB 42.415 42.415 42.827 -0.412 RESID 44 (D): H 8.144 8.144 8.232 -0.088 RESID 45 (A): N 121.671 121.671 124.235 -2.564 RESID 45 (A): HA 3.968 3.968 4.078 -0.110 RESID 45 (A): C 180.168 180.168 179.149 1.019 RESID 45 (A): CA 55.799 55.799 55.071 0.728 RESID 45 (A): CB 18.504 18.504 18.470 0.034 RESID 45 (A): H 8.438 8.438 8.617 -0.178 RESID 46 (A): N 120.241 120.241 121.222 -0.981 RESID 46 (A): HA 3.961 3.961 4.182 -0.221 RESID 46 (A): C 180.526 180.526 179.609 0.917 RESID 46 (A): CA 55.299 55.299 54.678 0.621 RESID 46 (A): CB 17.903 17.903 18.112 -0.209 RESID 46 (A): H 8.331 8.331 8.358 -0.027 RESID 47 (F): N 122.948 122.948 119.005 3.943 RESID 47 (F): HA 4.290 4.290 4.200 0.090 RESID 47 (F): C 177.558 177.558 177.050 0.508 RESID 47 (F): CA 61.741 61.741 61.798 -0.057 RESID 47 (F): CB 39.194 39.194 39.452 -0.258 RESID 47 (F): H 8.123 8.123 7.953 0.170 RESID 48 (L): N 118.692 118.692 118.634 0.058 RESID 48 (L): HA 3.914 3.914 4.191 -0.277 RESID 48 (L): C 179.435 179.435 179.301 0.134 RESID 48 (L): CA 57.974 57.974 57.307 0.667 RESID 48 (L): CB 40.840 40.840 40.842 -0.002 RESID 48 (L): H 8.280 8.280 7.584 0.696 RESID 49 (R): N 117.807 117.807 117.973 -0.166 RESID 49 (R): HA 3.934 3.934 4.006 -0.072 RESID 49 (R): C 180.015 180.015 178.011 2.004 RESID 49 (R): CA 59.502 59.502 59.211 0.291 RESID 49 (R): CB 29.798 29.798 30.023 -0.225 RESID 49 (R): H 8.229 8.229 8.019 0.210 RESID 50 (H): N 121.126 121.126 118.806 2.320 RESID 50 (H): HA 3.886 3.886 4.195 -0.309 RESID 50 (H): C 176.944 176.944 176.463 0.481 RESID 50 (H): CA 59.666 59.666 58.677 0.989 RESID 50 (H): CB 29.968 29.968 29.938 0.030 RESID 50 (H): H 8.101 8.101 7.577 0.524 RESID 51 (W): N 114.844 114.844 117.034 -2.190 RESID 51 (W): HA 4.105 4.105 4.664 -0.559 RESID 51 (W): C 173.481 173.481 175.363 -1.882 RESID 51 (W): CA 57.046 57.046 57.367 -0.321 RESID 51 (W): CB 29.095 29.095 29.759 -0.664 RESID 51 (W): H 7.653 7.653 7.631 0.022 RESID 52 (K): N 115.576 115.576 113.209 2.367 RESID 52 (K): HA 3.952 3.952 3.925 0.027 RESID 52 (K): C 176.108 176.108 176.450 -0.342 RESID 52 (K): CA 57.223 57.223 57.381 -0.158 RESID 52 (K): CB 28.071 28.071 29.546 -1.474 RESID 52 (K): H 7.511 7.511 7.836 -0.325 RESID 53 (L): N 118.190 118.190 116.935 1.255 RESID 53 (L): HA 4.542 4.542 4.453 0.089 RESID 53 (L): C 175.801 175.801 176.987 -1.186 RESID 53 (L): CA 52.774 52.774 55.098 -2.324 RESID 53 (L): CB 42.784 42.784 41.283 1.501 RESID 53 (L): H 8.737 8.737 8.434 0.303 RESID 54 (T): N 108.341 108.341 113.070 -4.729 RESID 54 (T): HA 4.372 4.372 4.302 0.070 RESID 54 (T): C 174.146 174.146 175.782 -1.636 RESID 54 (T): CA 60.772 60.772 63.190 -2.418 RESID 54 (T): CB 69.970 69.970 69.264 0.706 RESID 54 (T): H 7.110 7.110 7.593 -0.483 RESID 55 (G): N 109.311 109.311 109.193 0.118 RESID 55 (G): C 173.583 173.583 173.883 -0.300 RESID 55 (G): CA 43.985 43.985 44.423 -0.438 RESID 55 (G): H 8.299 8.299 7.658 0.641 RESID 56 (T): N 109.652 109.652 115.486 -5.834 RESID 56 (T): HA 4.222 4.222 4.305 -0.083 RESID 56 (T): CA 61.195 61.195 62.012 -0.817 RESID 56 (T): CB 70.257 70.257 69.476 0.781 RESID 56 (T): H 8.153 8.153 8.120 0.033 RESID 57 (N): HA 4.064 4.064 4.393 -0.329 RESID 57 (N): CA 56.882 56.882 56.386 0.496 RESID 57 (N): CB 37.993 37.993 38.190 -0.197 RESID 58 (K): N 118.130 118.130 120.608 -2.478 RESID 58 (K): HA 3.777 3.777 4.055 -0.278 RESID 58 (K): C 178.377 178.377 179.007 -0.630 RESID 58 (K): CA 59.502 59.502 59.433 0.069 RESID 58 (K): CB 32.425 32.425 32.130 0.295 RESID 58 (K): H 8.315 8.315 7.621 0.694 RESID 59 (S): N 115.440 115.440 115.532 -0.092 RESID 59 (S): HA 4.071 4.071 4.290 -0.219 RESID 59 (S): C 176.586 176.586 176.848 -0.262 RESID 59 (S): CA 60.922 60.922 61.248 -0.326 RESID 59 (S): CB 62.942 62.942 62.831 0.111 RESID 59 (S): H 7.742 7.742 7.745 -0.003 RESID 60 (I): N 123.459 123.459 122.646 0.813 RESID 60 (I): HA 3.772 3.772 3.750 0.022 RESID 60 (I): C 177.567 177.567 177.601 -0.034 RESID 60 (I): CA 64.751 64.751 65.587 -0.836 RESID 60 (I): CB 38.355 38.355 37.700 0.654 RESID 60 (I): H 8.052 8.052 7.951 0.101 RESID 61 (R): N 116.845 116.845 118.983 -2.138 RESID 61 (R): HA 3.751 3.751 4.360 -0.609 RESID 61 (R): C 177.336 177.336 178.131 -0.795 RESID 61 (R): CA 59.489 59.489 58.683 0.806 RESID 61 (R): CB 30.002 30.002 30.011 -0.009 RESID 61 (R): H 8.151 8.151 8.069 0.082 RESID 62 (K): N 116.070 116.070 120.110 -4.040 RESID 62 (K): HA 4.098 4.098 4.141 -0.043 RESID 62 (K): C 177.592 177.592 178.474 -0.882 RESID 62 (K): CA 57.537 57.537 58.596 -1.060 RESID 62 (K): CB 32.862 32.862 32.117 0.745 RESID 62 (K): H 7.322 7.322 7.864 -0.542 RESID 63 (N): N 115.627 115.627 115.209 0.418 RESID 63 (N): HA 4.686 4.686 4.649 0.037 RESID 63 (N): C 175.101 175.101 175.862 -0.761 RESID 63 (N): CA 53.989 53.989 54.782 -0.794 RESID 63 (N): CB 40.231 40.231 39.531 0.700 RESID 63 (N): H 7.837 7.837 8.102 -0.265 RESID 64 (R): N 119.833 119.833 119.705 0.128 RESID 64 (R): HA 4.871 4.871 4.591 0.280 RESID 64 (R): C 175.046 175.046 174.999 0.047 RESID 64 (R): CA 53.637 53.637 53.548 0.089 RESID 64 (R): CB 31.749 31.749 29.963 1.786 RESID 64 (R): H 8.001 8.001 8.122 -0.121 RESID 65 (N): N 120.471 120.471 121.032 -0.561 RESID 65 (N): HA 4.697 4.697 4.782 -0.085 RESID 65 (N): CA 51.310 51.310 53.353 -2.043 RESID 65 (N): CB 39.117 39.117 40.122 -1.005 RESID 65 (N): H 8.537 8.537 8.655 -0.118 RESID 66 (C): HA 3.852 3.852 4.045 -0.193 RESID 66 (C): C 176.023 176.023 176.862 -0.839 RESID 66 (C): CA 64.784 64.784 62.203 2.581 RESID 66 (C): CB 26.788 26.788 27.292 -0.504 RESID 67 (S): N 115.287 115.287 116.306 -1.019 RESID 67 (S): C 177.532 177.532 176.870 0.662 RESID 67 (S): CB 62.148 62.148 62.113 0.035 RESID 67 (S): H 8.319 8.319 8.459 -0.140 RESID 68 (Q): N 123.110 123.110 121.365 1.745 RESID 68 (Q): HA 4.153 4.153 4.236 -0.083 RESID 68 (Q): C 178.701 178.701 178.276 0.425 RESID 68 (Q): CA 58.615 58.615 58.557 0.058 RESID 68 (Q): CB 28.262 28.262 28.344 -0.082 RESID 68 (Q): H 8.233 8.233 7.802 0.431 RESID 69 (L): N 119.645 119.645 118.892 0.753 RESID 69 (L): HA 3.900 3.900 4.030 -0.130 RESID 69 (L): C 178.535 178.535 179.194 -0.659 RESID 69 (L): CA 57.332 57.332 56.983 0.349 RESID 69 (L): CB 41.965 41.965 41.634 0.331 RESID 69 (L): H 7.721 7.721 7.567 0.154 RESID 70 (I): N 120.437 120.437 120.830 -0.393 RESID 70 (I): HA 3.298 3.298 3.607 -0.309 RESID 70 (I): C 177.336 177.336 177.784 -0.448 RESID 70 (I): CA 66.231 66.231 65.826 0.405 RESID 70 (I): CB 37.734 37.734 37.542 0.192 RESID 70 (I): H 8.458 8.458 8.435 0.023 RESID 71 (A): N 121.825 121.825 121.116 0.709 RESID 71 (A): HA 3.879 3.879 4.013 -0.134 RESID 71 (A): C 180.151 180.151 179.234 0.917 RESID 71 (A): CA 55.244 55.244 55.051 0.193 RESID 71 (A): CB 17.849 17.849 17.925 -0.076 RESID 71 (A): H 7.632 7.632 7.908 -0.276 RESID 72 (A): N 121.620 121.620 121.897 -0.277 RESID 72 (A): HA 1.924 1.924 2.236 -0.312 RESID 72 (A): C 178.786 178.786 178.560 0.226 RESID 72 (A): CA 53.879 53.879 54.143 -0.264 RESID 72 (A): CB 17.248 17.248 17.985 -0.737 RESID 72 (A): H 7.266 7.266 7.627 -0.361 RESID 73 (Y): N 119.594 119.594 119.580 0.014 RESID 73 (Y): HA 4.043 4.043 4.254 -0.211 RESID 73 (Y): C 177.677 177.677 178.056 -0.379 RESID 73 (Y): CA 62.928 62.928 62.186 0.742 RESID 73 (Y): CB 38.989 38.989 38.703 0.286 RESID 73 (Y): H 8.393 8.393 7.888 0.505 RESID 74 (K): N 119.432 119.432 119.173 0.259 RESID 74 (K): HA 3.654 3.654 3.940 -0.286 RESID 74 (K): C 178.462 178.462 178.472 -0.010 RESID 74 (K): CA 60.690 60.690 60.543 0.147 RESID 74 (K): CB 32.548 32.548 32.256 0.292 RESID 74 (K): H 8.848 8.848 8.380 0.468 RESID 75 (D): N 118.658 118.658 119.028 -0.370 RESID 75 (D): HA 4.501 4.501 4.524 -0.023 RESID 75 (D): C 178.569 178.569 178.792 -0.223 RESID 75 (D): CA 57.783 57.783 57.480 0.303 RESID 75 (D): CB 42.743 42.743 41.060 1.683 RESID 75 (D): H 7.609 7.609 7.912 -0.303 RESID 76 (F): N 120.539 120.539 121.167 -0.628 RESID 76 (F): HA 3.725 3.725 4.103 -0.378 RESID 76 (F): C 178.010 178.010 177.220 0.790 RESID 76 (F): CA 61.315 61.315 60.700 0.615 RESID 76 (F): CB 38.857 38.857 38.826 0.031 RESID 76 (F): H 8.659 8.659 7.955 0.704 RESID 77 (C): N 116.419 116.419 117.090 -0.671 RESID 77 (C): HA 3.640 3.640 3.699 -0.059 RESID 77 (C): C 176.347 176.347 176.685 -0.338 RESID 77 (C): CA 62.983 62.983 63.615 -0.632 RESID 77 (C): CB 27.143 27.143 27.649 -0.506 RESID 77 (C): H 8.053 8.053 7.997 0.056 RESID 78 (E): N 117.773 117.773 117.890 -0.117 RESID 78 (E): HA 3.957 3.957 4.189 -0.232 RESID 78 (E): C 177.422 177.422 177.888 -0.466 RESID 78 (E): CA 57.701 57.701 58.345 -0.644 RESID 78 (E): CB 29.750 29.750 29.314 0.436 RESID 78 (E): H 7.814 7.814 8.157 -0.343 RESID 79 (H): N 115.747 115.747 118.139 -2.392 RESID 79 (H): HA 4.590 4.590 4.464 0.126 RESID 79 (H): C 175.733 175.733 175.718 0.015 RESID 79 (H): CA 56.459 56.459 57.663 -1.204 RESID 79 (H): CB 29.600 29.600 31.029 -1.429 RESID 79 (H): H 7.909 7.909 7.885 0.024 RESID 80 (G): N 109.277 109.277 107.548 1.729 RESID 80 (G): C 174.300 174.300 173.855 0.445 RESID 80 (G): CA 45.909 45.909 44.598 1.311 RESID 80 (G): H 8.060 8.060 7.493 0.567 RESID 81 (T): N 113.584 113.584 114.741 -1.157 RESID 81 (T): HA 4.180 4.180 3.486 0.694 RESID 81 (T): C 174.914 174.914 175.568 -0.654 RESID 81 (T): CA 62.177 62.177 62.872 -0.695 RESID 81 (T): CB 69.656 69.656 68.665 0.991 RESID 81 (T): H 7.858 7.858 7.476 0.382 RESID 82 (K): N 123.391 123.391 128.529 -5.138 RESID 82 (K): HA 4.276 4.276 4.175 0.101 RESID 82 (K): C 176.807 176.807 177.852 -1.045 RESID 82 (K): CA 56.227 56.227 58.614 -2.387 RESID 82 (K): CB 32.698 32.698 32.585 0.113 RESID 82 (K): H 8.304 8.304 8.499 -0.195 RESID 83 (S): N 116.632 116.632 113.298 3.334 RESID 83 (S): HA 4.269 4.269 4.159 0.110 RESID 83 (S): C 175.136 175.136 174.698 0.438 RESID 83 (S): CA 58.670 58.670 59.348 -0.678 RESID 83 (S): CB 63.774 63.774 62.150 1.625 RESID 83 (S): H 8.253 8.253 8.048 0.205 RESID 84 (G): N 110.588 110.588 105.586 5.002 RESID 84 (G): C 174.163 174.163 174.931 -0.768 RESID 84 (G): CA 45.363 45.363 46.058 -0.695 RESID 84 (G): H 8.305 8.305 8.652 -0.347 RESID 85 (L): N 120.752 120.752 119.354 1.398 RESID 85 (L): HA 4.208 4.208 4.113 0.095 RESID 85 (L): C 177.217 177.217 176.348 0.869 RESID 85 (L): CA 55.190 55.190 56.815 -1.625 RESID 85 (L): CB 42.306 42.306 42.098 0.208 RESID 85 (L): H 7.957 7.957 7.573 0.384 RESID 86 (N): N 118.981 118.981 114.757 4.224 RESID 86 (N): HA 4.563 4.563 4.815 -0.252 RESID 86 (N): C 174.982 174.982 174.084 0.898 RESID 86 (N): CA 53.333 53.333 52.660 0.673 RESID 86 (N): CB 38.594 38.594 40.365 -1.771 RESID 86 (N): H 8.388 8.388 7.578 0.810 RESID 87 (Q): N 120.769 120.769 120.097 0.672 RESID 87 (Q): HA 4.249 4.249 4.482 -0.233 RESID 87 (Q): C 175.323 175.323 175.451 -0.128 RESID 87 (Q): CA 55.626 55.626 55.357 0.269 RESID 87 (Q): CB 29.695 29.695 29.756 -0.061 RESID 87 (Q): H 8.248 8.248 8.528 -0.280 N HA C CA CB H RESID 3 (D): -1.588 -0.034 -0.820 -1.880 -0.282 -0.521 RESID 4 (S): 0.852 -0.106 -1.230 -1.924 0.606 -0.383 RESID 5 (D): 2.488 -0.209 -1.225 -1.537 0.498 -0.359 RESID 6 (K): 1.323 0.031 -1.515 -1.364 0.687 0.595 RESID 7 (E): 2.181 -0.025 -1.831 -2.046 -0.160 0.484 RESID 8 (K): 0.270 -0.120 1.413 1.039 1.360 0.271 RESID 9 (E): -1.861 -0.313 -0.577 0.487 -0.762 0.665 RESID 10 (N): 2.244 -0.350 0.573 1.567 1.836 -0.580 RESID 11 (G): 5.824 ----- 0.058 0.648 ----- -0.397 RESID 12 (K): -0.453 0.027 -0.610 0.113 0.358 0.095 RESID 13 (M): -0.558 -0.118 -0.561 -1.041 0.183 -0.261 RESID 14 (G): -1.361 ----- -0.971 0.182 ----- -0.882 RESID 15 (C): -3.266 -0.268 -0.895 -0.111 2.226 -0.569 RESID 16 (W): -9.990 -0.262 2.149 1.353 -0.472 -0.919 RESID 17 (S): 6.972 -0.306 -0.828 0.879 -1.619 0.560 RESID 18 (I): -2.369 -0.167 -0.377 0.855 0.461 0.076 RESID 19 (E): -0.243 -0.264 0.070 0.792 -0.465 -0.016 RESID 20 (H): 2.039 -0.317 0.106 1.112 2.143 -0.142 RESID 21 (V): -0.408 -0.155 ----- 0.015 -0.444 -0.146 RESID 22 (E): -0.211 -0.261 0.386 0.918 0.575 0.422 RESID 23 (Q): -1.656 -0.397 0.106 0.658 -0.179 -0.206 RESID 24 (Y): -4.140 -0.046 1.489 0.795 0.749 0.196 RESID 25 (L): 2.947 0.433 1.017 1.026 -0.741 1.015 RESID 26 (G): 0.041 ----- -0.677 0.206 ----- 0.419 RESID 27 (T): -3.166 0.128 2.226 -0.472 1.537 -0.005 RESID 28 (D): 0.275 -0.437 0.122 1.260 -0.768 0.158 RESID 29 (E): -2.941 -0.418 0.626 -0.320 -0.990 -0.226 RESID 30 (L): -2.644 -0.541 ----- 1.745 -1.389 -0.708 RESID 31 (P): ----- -0.591 -0.386 0.169 -0.432 ----- RESID 32 (K): -1.440 -0.128 0.100 0.337 0.850 0.366 RESID 33 (N): -3.427 -0.125 -0.157 -0.672 0.146 0.539 RESID 34 (D): -0.572 -0.248 0.331 0.600 -1.244 -0.287 RESID 35 (L): -0.162 -0.108 -0.407 -0.589 0.641 -0.765 RESID 36 (I): 0.477 -0.354 -0.802 0.874 0.680 0.137 RESID 37 (T): -1.482 -0.102 -0.430 -0.913 -0.194 0.040 RESID 38 (Y): -2.306 -0.194 1.419 0.562 0.209 -0.582 RESID 39 (L): 1.822 -0.243 -0.851 0.468 -0.250 -0.008 RESID 40 (Q): 0.655 -0.201 0.478 1.242 -0.397 0.545 RESID 41 (K): -2.864 -0.156 -0.014 -0.219 0.434 0.048 RESID 42 (N): -2.082 -0.017 -0.607 0.644 0.723 -0.848 RESID 43 (A): 0.574 0.041 0.482 0.420 1.969 0.531 RESID 44 (D): -1.579 -0.149 -1.708 -0.794 -0.412 -0.088 RESID 45 (A): -2.564 -0.110 1.019 0.728 0.034 -0.178 RESID 46 (A): -0.981 -0.221 0.917 0.621 -0.209 -0.027 RESID 47 (F): 3.943 0.090 0.508 -0.057 -0.258 0.170 RESID 48 (L): 0.058 -0.277 0.134 0.667 -0.002 0.696 RESID 49 (R): -0.166 -0.072 2.004 0.291 -0.225 0.210 RESID 50 (H): 2.320 -0.309 0.481 0.989 0.030 0.524 RESID 51 (W): -2.190 -0.559 -1.882 -0.321 -0.664 0.022 RESID 52 (K): 2.367 0.027 -0.342 -0.158 -1.474 -0.325 RESID 53 (L): 1.255 0.089 -1.186 -2.324 1.501 0.303 RESID 54 (T): -4.729 0.070 -1.636 -2.418 0.706 -0.483 RESID 55 (G): 0.118 ----- -0.300 -0.438 ----- 0.641 RESID 56 (T): -5.834 -0.083 ----- -0.817 0.781 0.033 RESID 57 (N): ----- -0.329 ----- 0.496 -0.197 ----- RESID 58 (K): -2.478 -0.278 -0.630 0.069 0.295 0.694 RESID 59 (S): -0.092 -0.219 -0.262 -0.326 0.111 -0.003 RESID 60 (I): 0.813 0.022 -0.034 -0.836 0.654 0.101 RESID 61 (R): -2.138 -0.609 -0.795 0.806 -0.009 0.082 RESID 62 (K): -4.040 -0.043 -0.882 -1.060 0.745 -0.542 RESID 63 (N): 0.418 0.037 -0.761 -0.794 0.700 -0.265 RESID 64 (R): 0.128 0.280 0.047 0.089 1.786 -0.121 RESID 65 (N): -0.561 -0.085 ----- -2.043 -1.005 -0.118 RESID 66 (C): ----- -0.193 -0.839 2.581 -0.504 ----- RESID 67 (S): -1.019 ----- 0.662 ----- 0.035 -0.140 RESID 68 (Q): 1.745 -0.083 0.425 0.058 -0.082 0.431 RESID 69 (L): 0.753 -0.130 -0.659 0.349 0.331 0.154 RESID 70 (I): -0.393 -0.309 -0.448 0.405 0.192 0.023 RESID 71 (A): 0.709 -0.134 0.917 0.193 -0.076 -0.276 RESID 72 (A): -0.277 -0.312 0.226 -0.264 -0.737 -0.361 RESID 73 (Y): 0.014 -0.211 -0.379 0.742 0.286 0.505 RESID 74 (K): 0.259 -0.286 -0.010 0.147 0.292 0.468 RESID 75 (D): -0.370 -0.023 -0.223 0.303 1.683 -0.303 RESID 76 (F): -0.628 -0.378 0.790 0.615 0.031 0.704 RESID 77 (C): -0.671 -0.059 -0.338 -0.632 -0.506 0.056 RESID 78 (E): -0.117 -0.232 -0.466 -0.644 0.436 -0.343 RESID 79 (H): -2.392 0.126 0.015 -1.204 -1.429 0.024 RESID 80 (G): 1.729 ----- 0.445 1.311 ----- 0.567 RESID 81 (T): -1.157 0.694 -0.654 -0.695 0.991 0.382 RESID 82 (K): -5.138 0.101 -1.045 -2.387 0.113 -0.195 RESID 83 (S): 3.334 0.110 0.438 -0.678 1.625 0.205 RESID 84 (G): 5.002 ----- -0.768 -0.695 ----- -0.347 RESID 85 (L): 1.398 0.095 0.869 -1.625 0.208 0.384 RESID 86 (N): 4.224 -0.252 0.898 0.673 -1.771 0.810 RESID 87 (Q): 0.672 -0.233 -0.128 0.269 -0.061 -0.280 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 83 Average Difference: 0.353 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 91 Average Difference: 0.106 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 81 Average Difference: 0.085 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 85 Average Difference: 0.008 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 80 Average Difference: -0.154 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 83 Average Difference: -0.027 +/- 0.428 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 127.024 -4.910 RESID 2 (K): HA 4.229 4.229 4.452 -0.223 RESID 2 (K): C 176.466 176.466 176.529 -0.063 RESID 2 (K): CA 56.363 56.363 56.273 0.090 RESID 2 (K): CB 33.080 33.080 32.731 0.349 RESID 2 (K): H 8.503 8.503 8.642 -0.139 RESID 3 (D): N 121.910 121.910 127.042 -5.132 RESID 3 (D): HA 4.447 4.447 4.481 -0.034 RESID 3 (D): C 176.534 176.534 177.749 -1.215 RESID 3 (D): CA 54.971 54.971 56.992 -2.021 RESID 3 (D): CB 40.832 40.832 40.785 0.047 RESID 3 (D): H 8.282 8.282 8.452 -0.170 RESID 4 (S): N 115.202 115.202 112.898 2.304 RESID 4 (S): HA 4.271 4.271 4.369 -0.098 RESID 4 (S): C 174.641 174.641 175.352 -0.711 RESID 4 (S): CA 58.820 58.820 58.627 0.193 RESID 4 (S): CB 63.542 63.542 62.834 0.708 RESID 4 (S): H 8.122 8.122 8.365 -0.243 RESID 5 (D): N 122.233 122.233 121.745 0.488 RESID 5 (D): HA 4.488 4.488 4.462 0.026 RESID 5 (D): C 176.466 176.466 177.147 -0.681 RESID 5 (D): CA 54.862 54.862 56.081 -1.219 RESID 5 (D): CB 40.777 40.777 40.972 -0.195 RESID 5 (D): H 8.214 8.214 7.567 0.647 RESID 6 (K): N 120.565 120.565 116.678 3.887 RESID 6 (K): HA 4.147 4.147 4.400 -0.253 RESID 6 (K): C 176.867 176.867 177.550 -0.683 RESID 6 (K): CA 56.538 56.538 57.492 -0.954 RESID 6 (K): CB 33.002 33.002 32.502 0.499 RESID 6 (K): H 7.948 7.948 7.422 0.526 RESID 7 (E): N 121.169 121.169 117.423 3.746 RESID 7 (E): HA 4.119 4.119 4.248 -0.129 RESID 7 (E): C 176.415 176.415 177.036 -0.621 RESID 7 (E): CA 56.647 56.647 57.593 -0.946 RESID 7 (E): CB 29.992 29.992 30.496 -0.504 RESID 7 (E): H 8.221 8.221 7.429 0.792 RESID 8 (K): N 121.501 121.501 122.084 -0.583 RESID 8 (K): HA 4.186 4.186 4.385 -0.199 RESID 8 (K): C 176.560 176.560 175.625 0.935 RESID 8 (K): CA 56.238 56.238 54.368 1.870 RESID 8 (K): CB 33.082 33.082 31.224 1.858 RESID 8 (K): H 8.075 8.075 7.869 0.206 RESID 9 (E): N 121.688 121.688 124.191 -2.503 RESID 9 (E): HA 4.146 4.146 4.147 -0.001 RESID 9 (E): C 175.306 175.306 175.960 -0.654 RESID 9 (E): CA 56.554 56.554 57.194 -0.640 RESID 9 (E): CB 30.623 30.623 30.246 0.377 RESID 9 (E): H 8.283 8.283 7.723 0.560 RESID 10 (N): N 124.685 124.685 118.983 5.702 RESID 10 (N): HA 4.337 4.337 4.832 -0.495 RESID 10 (N): C 176.279 176.279 175.951 0.328 RESID 10 (N): CA 54.753 54.753 52.918 1.835 RESID 10 (N): CB 40.723 40.723 40.108 0.615 RESID 10 (N): H 7.949 7.949 8.434 -0.485 RESID 11 (G): N 114.180 114.180 109.104 5.076 RESID 11 (G): C 174.419 174.419 174.328 0.091 RESID 11 (G): CA 45.527 45.527 45.066 0.461 RESID 11 (G): H 8.212 8.212 8.659 -0.447 RESID 12 (K): N 120.650 120.650 121.450 -0.800 RESID 12 (K): HA 4.186 4.186 4.312 -0.126 RESID 12 (K): C 176.406 176.406 176.023 0.383 RESID 12 (K): CA 56.265 56.265 55.758 0.507 RESID 12 (K): CB 33.002 33.002 31.540 1.462 RESID 12 (K): H 8.191 8.191 8.153 0.038 RESID 13 (M): N 120.939 120.939 121.784 -0.845 RESID 13 (M): HA 4.296 4.296 4.710 -0.414 RESID 13 (M): C 176.355 176.355 176.547 -0.192 RESID 13 (M): CA 55.176 55.176 54.249 0.927 RESID 13 (M): CB 32.875 32.875 33.315 -0.440 RESID 13 (M): H 8.201 8.201 7.763 0.438 RESID 14 (G): N 109.158 109.158 108.739 0.419 RESID 14 (G): C 173.088 173.088 173.778 -0.690 RESID 14 (G): CA 44.885 44.885 44.925 -0.040 RESID 14 (G): H 7.737 7.737 8.556 -0.819 RESID 15 (C): N 116.564 116.564 116.374 0.190 RESID 15 (C): HA 3.886 3.886 4.337 -0.451 RESID 15 (C): C 173.720 173.720 175.274 -1.554 RESID 15 (C): CA 57.742 57.742 56.892 0.850 RESID 15 (C): CB 27.361 27.361 26.933 0.428 RESID 15 (C): H 6.996 6.996 7.734 -0.738 RESID 16 (W): N 118.113 118.113 125.903 -7.790 RESID 16 (W): HA 4.539 4.539 4.708 -0.169 RESID 16 (W): C 177.733 177.733 176.684 1.049 RESID 16 (W): CA 57.032 57.032 55.942 1.090 RESID 16 (W): CB 30.282 30.282 30.354 -0.072 RESID 16 (W): H 6.691 6.691 7.812 -1.121 RESID 17 (S): N 121.782 121.782 115.582 6.200 RESID 17 (S): HA 4.590 4.590 4.621 -0.031 RESID 17 (S): C 175.037 175.037 176.301 -1.264 RESID 17 (S): CA 57.892 57.892 58.045 -0.153 RESID 17 (S): CB 64.225 64.225 64.272 -0.047 RESID 17 (S): H 9.164 9.164 8.683 0.481 RESID 18 (I): N 122.378 122.378 125.026 -2.648 RESID 18 (I): HA 3.770 3.770 3.914 -0.144 RESID 18 (I): C 177.541 177.541 177.887 -0.346 RESID 18 (I): CA 65.208 65.208 64.594 0.614 RESID 18 (I): CB 37.488 37.488 37.117 0.371 RESID 18 (I): H 9.017 9.017 8.886 0.131 RESID 19 (E): N 118.734 118.734 118.881 -0.147 RESID 19 (E): HA 4.051 4.051 4.291 -0.240 RESID 19 (E): C 178.923 178.923 178.735 0.188 RESID 19 (E): CA 60.065 60.065 59.126 0.939 RESID 19 (E): CB 28.540 28.540 29.130 -0.590 RESID 19 (E): H 8.838 8.838 8.873 -0.035 RESID 20 (H): N 121.433 121.433 119.393 2.040 RESID 20 (H): HA 4.091 4.091 4.312 -0.221 RESID 20 (H): C 177.234 177.234 177.158 0.076 RESID 20 (H): CA 60.471 60.471 59.673 0.798 RESID 20 (H): CB 31.538 31.538 29.432 2.106 RESID 20 (H): H 8.073 8.073 8.059 0.014 RESID 21 (V): N 118.624 118.624 119.287 -0.663 RESID 21 (V): HA 3.004 3.004 3.237 -0.233 RESID 21 (V): CA 66.640 66.640 66.845 -0.205 RESID 21 (V): CB 31.183 31.183 31.470 -0.287 RESID 21 (V): H 7.716 7.716 7.811 -0.095 RESID 22 (E): N 116.998 116.998 117.659 -0.661 RESID 22 (E): HA 3.626 3.626 3.919 -0.293 RESID 22 (E): C 178.718 178.718 178.744 -0.026 RESID 22 (E): CA 59.884 59.884 58.960 0.924 RESID 22 (E): CB 29.859 29.859 29.249 0.610 RESID 22 (E): H 8.585 8.585 7.914 0.671 RESID 23 (Q): N 115.542 115.542 117.631 -2.089 RESID 23 (Q): HA 3.722 3.722 4.144 -0.422 RESID 23 (Q): C 177.763 177.763 177.799 -0.036 RESID 23 (Q): CA 57.878 57.878 57.396 0.482 RESID 23 (Q): CB 29.012 29.012 29.142 -0.130 RESID 23 (Q): H 7.515 7.515 7.824 -0.309 RESID 24 (Y): N 112.086 112.086 116.428 -4.342 RESID 24 (Y): HA 4.406 4.406 4.405 0.001 RESID 24 (Y): C 176.897 176.897 175.611 1.286 RESID 24 (Y): CA 58.520 58.520 57.860 0.660 RESID 24 (Y): CB 39.767 39.767 38.577 1.190 RESID 24 (Y): H 7.797 7.797 7.669 0.128 RESID 25 (L): N 124.285 124.285 121.241 3.044 RESID 25 (L): HA 4.426 4.426 4.020 0.406 RESID 25 (L): C 178.206 178.206 177.259 0.947 RESID 25 (L): CA 57.223 57.223 56.218 1.005 RESID 25 (L): CB 40.655 40.655 41.094 -0.439 RESID 25 (L): H 8.611 8.611 7.535 1.076 RESID 26 (G): N 112.197 112.197 112.514 -0.317 RESID 26 (G): C 174.078 174.078 174.484 -0.406 RESID 26 (G): CA 44.967 44.967 44.697 0.270 RESID 26 (G): H 8.927 8.927 8.605 0.322 RESID 27 (T): N 111.235 111.235 114.182 -2.947 RESID 27 (T): HA 4.679 4.679 4.601 0.078 RESID 27 (T): C 176.040 176.040 174.281 1.759 RESID 27 (T): CA 60.635 60.635 60.075 0.560 RESID 27 (T): CB 72.509 72.509 70.453 2.056 RESID 27 (T): H 7.642 7.642 7.715 -0.073 RESID 28 (D): N 119.211 119.211 118.980 0.231 RESID 28 (D): HA 4.180 4.180 4.501 -0.321 RESID 28 (D): C 177.080 177.080 177.201 -0.121 RESID 28 (D): CA 56.882 56.882 56.638 0.244 RESID 28 (D): CB 40.286 40.286 40.886 -0.600 RESID 28 (D): H 8.746 8.746 8.627 0.119 RESID 29 (E): N 116.206 116.206 118.215 -2.009 RESID 29 (E): HA 3.907 3.907 4.304 -0.397 RESID 29 (E): C 176.859 176.859 176.260 0.599 RESID 29 (E): CA 57.059 57.059 57.328 -0.270 RESID 29 (E): CB 30.048 30.048 30.877 -0.829 RESID 29 (E): H 7.549 7.549 7.813 -0.264 RESID 30 (L): N 117.943 117.943 120.494 -2.551 RESID 30 (L): HA 4.204 4.204 4.691 -0.487 RESID 30 (L): CA 53.214 53.214 51.879 1.335 RESID 30 (L): CB 41.569 41.569 42.379 -0.810 RESID 30 (L): H 6.896 6.896 7.566 -0.670 RESID 31 (P): HA 4.235 4.235 4.572 -0.337 RESID 31 (P): C 177.690 177.690 177.943 -0.253 RESID 31 (P): CA 62.587 62.587 62.775 -0.188 RESID 31 (P): CB 32.234 32.234 32.323 -0.089 RESID 32 (K): N 122.003 122.003 122.522 -0.519 RESID 32 (K): HA 3.661 3.661 3.792 -0.131 RESID 32 (K): C 178.650 178.650 178.571 0.079 RESID 32 (K): CA 60.799 60.799 60.837 -0.038 RESID 32 (K): CB 32.930 32.930 32.149 0.781 RESID 32 (K): H 9.005 9.005 8.824 0.181 RESID 33 (N): N 112.554 112.554 117.276 -4.722 RESID 33 (N): HA 4.296 4.296 4.396 -0.100 RESID 33 (N): C 177.166 177.166 176.803 0.363 RESID 33 (N): CA 56.227 56.227 56.828 -0.601 RESID 33 (N): CB 38.375 38.375 37.998 0.377 RESID 33 (N): H 9.009 9.009 8.473 0.536 RESID 34 (D): N 119.628 119.628 119.963 -0.335 RESID 34 (D): HA 4.337 4.337 4.427 -0.090 RESID 34 (D): C 178.735 178.735 178.354 0.381 RESID 34 (D): CA 57.332 57.332 57.260 0.072 RESID 34 (D): CB 39.645 39.645 40.970 -1.325 RESID 34 (D): H 7.336 7.336 8.162 -0.826 RESID 35 (L): N 121.739 121.739 121.003 0.736 RESID 35 (L): HA 4.160 4.160 4.155 0.005 RESID 35 (L): C 177.967 177.967 178.398 -0.431 RESID 35 (L): CA 57.701 57.701 58.150 -0.449 RESID 35 (L): CB 42.251 42.251 41.636 0.614 RESID 35 (L): H 6.746 6.746 7.558 -0.812 RESID 36 (I): N 118.743 118.743 118.797 -0.054 RESID 36 (I): HA 3.278 3.278 3.623 -0.345 RESID 36 (I): C 177.319 177.319 178.021 -0.702 RESID 36 (I): CA 66.640 66.640 65.731 0.909 RESID 36 (I): CB 38.389 38.389 37.691 0.698 RESID 36 (I): H 8.091 8.091 8.021 0.070 RESID 37 (T): N 114.997 114.997 116.255 -1.258 RESID 37 (T): HA 3.996 3.996 4.134 -0.138 RESID 37 (T): C 175.733 175.733 176.179 -0.446 RESID 37 (T): CA 66.558 66.558 67.611 -1.052 RESID 37 (T): CB 68.769 68.769 68.679 0.090 RESID 37 (T): H 8.255 8.255 8.297 -0.042 RESID 38 (Y): N 120.803 120.803 123.158 -2.355 RESID 38 (Y): HA 3.948 3.948 4.121 -0.173 RESID 38 (Y): C 178.752 178.752 177.280 1.472 RESID 38 (Y): CA 62.614 62.614 61.966 0.648 RESID 38 (Y): CB 38.703 38.703 38.416 0.287 RESID 38 (Y): H 7.643 7.643 8.094 -0.451 RESID 39 (L): N 119.424 119.424 117.825 1.599 RESID 39 (L): HA 3.449 3.449 3.505 -0.056 RESID 39 (L): C 178.172 178.172 179.002 -0.830 RESID 39 (L): CA 58.015 58.015 57.682 0.333 RESID 39 (L): CB 41.351 41.351 41.674 -0.323 RESID 39 (L): H 8.163 8.163 8.169 -0.006 RESID 40 (Q): N 116.368 116.368 115.888 0.480 RESID 40 (Q): HA 3.955 3.955 4.092 -0.137 RESID 40 (Q): C 178.087 178.087 177.636 0.451 RESID 40 (Q): CA 59.284 59.284 58.045 1.238 RESID 40 (Q): CB 28.167 28.167 28.590 -0.423 RESID 40 (Q): H 8.608 8.608 7.964 0.644 RESID 41 (K): N 115.406 115.406 118.483 -3.077 RESID 41 (K): HA 4.091 4.091 4.137 -0.046 RESID 41 (K): C 177.524 177.524 178.053 -0.529 RESID 41 (K): CA 57.551 57.551 58.410 -0.859 RESID 41 (K): CB 33.230 33.230 32.538 0.692 RESID 41 (K): H 7.745 7.745 7.652 0.093 RESID 42 (N): N 113.618 113.618 115.050 -1.432 RESID 42 (N): HA 4.638 4.638 4.665 -0.027 RESID 42 (N): C 173.805 173.805 174.876 -1.071 RESID 42 (N): CA 54.753 54.753 54.427 0.326 RESID 42 (N): CB 41.542 41.542 40.302 1.240 RESID 42 (N): H 7.093 7.093 7.680 -0.587 RESID 43 (A): N 123.067 123.067 122.680 0.387 RESID 43 (A): HA 4.584 4.584 4.466 0.118 RESID 43 (A): C 175.698 175.698 176.410 -0.712 RESID 43 (A): CA 51.095 51.095 51.499 -0.404 RESID 43 (A): CB 21.834 21.834 19.988 1.846 RESID 43 (A): H 8.173 8.173 7.471 0.702 RESID 44 (D): N 117.619 117.619 120.434 -2.815 RESID 44 (D): HA 4.570 4.570 4.634 -0.064 RESID 44 (D): C 175.954 175.954 177.529 -1.575 RESID 44 (D): CA 52.788 52.788 54.137 -1.349 RESID 44 (D): CB 42.415 42.415 42.239 0.176 RESID 44 (D): H 8.144 8.144 8.392 -0.248 RESID 45 (A): N 121.671 121.671 124.382 -2.711 RESID 45 (A): HA 3.968 3.968 4.072 -0.104 RESID 45 (A): C 180.168 180.168 179.232 0.936 RESID 45 (A): CA 55.799 55.799 55.116 0.683 RESID 45 (A): CB 18.504 18.504 18.540 -0.036 RESID 45 (A): H 8.438 8.438 8.637 -0.199 RESID 46 (A): N 120.241 120.241 121.425 -1.184 RESID 46 (A): HA 3.961 3.961 4.167 -0.206 RESID 46 (A): C 180.526 180.526 179.678 0.848 RESID 46 (A): CA 55.299 55.299 54.750 0.549 RESID 46 (A): CB 17.903 17.903 18.148 -0.245 RESID 46 (A): H 8.331 8.331 8.299 0.032 RESID 47 (F): N 122.948 122.948 118.770 4.178 RESID 47 (F): HA 4.290 4.290 4.302 -0.012 RESID 47 (F): C 177.558 177.558 177.212 0.346 RESID 47 (F): CA 61.741 61.741 61.801 -0.060 RESID 47 (F): CB 39.194 39.194 39.696 -0.502 RESID 47 (F): H 8.123 8.123 8.059 0.064 RESID 48 (L): N 118.692 118.692 118.563 0.129 RESID 48 (L): HA 3.914 3.914 4.229 -0.315 RESID 48 (L): C 179.435 179.435 179.379 0.056 RESID 48 (L): CA 57.974 57.974 57.139 0.835 RESID 48 (L): CB 40.840 40.840 40.743 0.097 RESID 48 (L): H 8.280 8.280 7.618 0.662 RESID 49 (R): N 117.807 117.807 117.880 -0.073 RESID 49 (R): HA 3.934 3.934 4.112 -0.178 RESID 49 (R): C 180.015 180.015 178.252 1.763 RESID 49 (R): CA 59.502 59.502 58.910 0.592 RESID 49 (R): CB 29.798 29.798 30.002 -0.203 RESID 49 (R): H 8.229 8.229 8.204 0.025 RESID 50 (H): N 121.126 121.126 119.481 1.645 RESID 50 (H): HA 3.886 3.886 4.197 -0.311 RESID 50 (H): C 176.944 176.944 176.146 0.798 RESID 50 (H): CA 59.666 59.666 58.488 1.178 RESID 50 (H): CB 29.968 29.968 30.287 -0.319 RESID 50 (H): H 8.101 8.101 7.655 0.446 RESID 51 (W): N 114.844 114.844 118.254 -3.410 RESID 51 (W): HA 4.105 4.105 4.370 -0.265 RESID 51 (W): C 173.481 173.481 175.043 -1.562 RESID 51 (W): CA 57.046 57.046 57.068 -0.022 RESID 51 (W): CB 29.095 29.095 29.999 -0.904 RESID 51 (W): H 7.653 7.653 7.805 -0.152 RESID 52 (K): N 115.576 115.576 114.422 1.154 RESID 52 (K): HA 3.952 3.952 3.883 0.069 RESID 52 (K): C 176.108 176.108 176.840 -0.732 RESID 52 (K): CA 57.223 57.223 57.479 -0.256 RESID 52 (K): CB 28.071 28.071 29.288 -1.217 RESID 52 (K): H 7.511 7.511 7.776 -0.265 RESID 53 (L): N 118.190 118.190 116.735 1.455 RESID 53 (L): HA 4.542 4.542 4.358 0.184 RESID 53 (L): C 175.801 175.801 177.126 -1.325 RESID 53 (L): CA 52.774 52.774 55.036 -2.262 RESID 53 (L): CB 42.784 42.784 41.238 1.546 RESID 53 (L): H 8.737 8.737 8.240 0.497 RESID 54 (T): N 108.341 108.341 113.239 -4.898 RESID 54 (T): HA 4.372 4.372 4.273 0.099 RESID 54 (T): C 174.146 174.146 175.914 -1.768 RESID 54 (T): CA 60.772 60.772 63.925 -3.153 RESID 54 (T): CB 69.970 69.970 69.302 0.668 RESID 54 (T): H 7.110 7.110 7.609 -0.499 RESID 55 (G): N 109.311 109.311 109.697 -0.386 RESID 55 (G): C 173.583 173.583 173.681 -0.098 RESID 55 (G): CA 43.985 43.985 44.016 -0.031 RESID 55 (G): H 8.299 8.299 7.417 0.882 RESID 56 (T): N 109.652 109.652 113.680 -4.028 RESID 56 (T): HA 4.222 4.222 4.282 -0.060 RESID 56 (T): CA 61.195 61.195 61.925 -0.730 RESID 56 (T): CB 70.257 70.257 69.809 0.448 RESID 56 (T): H 8.153 8.153 8.260 -0.107 RESID 57 (N): HA 4.064 4.064 4.425 -0.361 RESID 57 (N): CA 56.882 56.882 56.052 0.830 RESID 57 (N): CB 37.993 37.993 38.386 -0.393 RESID 58 (K): N 118.130 118.130 121.393 -3.263 RESID 58 (K): HA 3.777 3.777 4.013 -0.236 RESID 58 (K): C 178.377 178.377 178.480 -0.103 RESID 58 (K): CA 59.502 59.502 60.029 -0.527 RESID 58 (K): CB 32.425 32.425 32.393 0.032 RESID 58 (K): H 8.315 8.315 7.601 0.714 RESID 59 (S): N 115.440 115.440 115.717 -0.277 RESID 59 (S): HA 4.071 4.071 4.220 -0.149 RESID 59 (S): C 176.586 176.586 176.802 -0.216 RESID 59 (S): CA 60.922 60.922 61.243 -0.321 RESID 59 (S): CB 62.942 62.942 63.050 -0.108 RESID 59 (S): H 7.742 7.742 7.702 0.040 RESID 60 (I): N 123.459 123.459 122.550 0.909 RESID 60 (I): HA 3.772 3.772 3.697 0.075 RESID 60 (I): C 177.567 177.567 177.344 0.223 RESID 60 (I): CA 64.751 64.751 65.595 -0.844 RESID 60 (I): CB 38.355 38.355 37.739 0.616 RESID 60 (I): H 8.052 8.052 7.605 0.447 RESID 61 (R): N 116.845 116.845 119.132 -2.287 RESID 61 (R): HA 3.751 3.751 4.030 -0.279 RESID 61 (R): C 177.336 177.336 178.339 -1.003 RESID 61 (R): CA 59.489 59.489 59.064 0.425 RESID 61 (R): CB 30.002 30.002 29.617 0.385 RESID 61 (R): H 8.151 8.151 8.173 -0.022 RESID 62 (K): N 116.070 116.070 119.445 -3.375 RESID 62 (K): HA 4.098 4.098 4.114 -0.016 RESID 62 (K): C 177.592 177.592 177.987 -0.395 RESID 62 (K): CA 57.537 57.537 58.525 -0.988 RESID 62 (K): CB 32.862 32.862 32.074 0.788 RESID 62 (K): H 7.322 7.322 7.766 -0.444 RESID 63 (N): N 115.627 115.627 115.680 -0.053 RESID 63 (N): HA 4.686 4.686 4.661 0.025 RESID 63 (N): C 175.101 175.101 176.342 -1.241 RESID 63 (N): CA 53.989 53.989 54.753 -0.764 RESID 63 (N): CB 40.231 40.231 39.556 0.674 RESID 63 (N): H 7.837 7.837 7.946 -0.109 RESID 64 (R): N 119.833 119.833 120.975 -1.142 RESID 64 (R): HA 4.871 4.871 4.400 0.471 RESID 64 (R): C 175.046 175.046 175.123 -0.077 RESID 64 (R): CA 53.637 53.637 55.648 -2.011 RESID 64 (R): CB 31.749 31.749 29.804 1.945 RESID 64 (R): H 8.001 8.001 8.212 -0.211 RESID 65 (N): N 120.471 120.471 122.034 -1.563 RESID 65 (N): HA 4.697 4.697 4.852 -0.155 RESID 65 (N): CA 51.310 51.310 52.477 -1.167 RESID 65 (N): CB 39.117 39.117 39.950 -0.833 RESID 65 (N): H 8.537 8.537 8.563 -0.026 RESID 66 (C): HA 3.852 3.852 4.075 -0.223 RESID 66 (C): C 176.023 176.023 176.624 -0.601 RESID 66 (C): CA 64.784 64.784 62.602 2.183 RESID 66 (C): CB 26.788 26.788 26.859 -0.071 RESID 67 (S): N 115.287 115.287 116.266 -0.979 RESID 67 (S): C 177.532 177.532 177.046 0.486 RESID 67 (S): CB 62.148 62.148 62.306 -0.158 RESID 67 (S): H 8.319 8.319 8.501 -0.182 RESID 68 (Q): N 123.110 123.110 120.306 2.804 RESID 68 (Q): HA 4.153 4.153 4.219 -0.066 RESID 68 (Q): C 178.701 178.701 178.550 0.151 RESID 68 (Q): CA 58.615 58.615 58.776 -0.161 RESID 68 (Q): CB 28.262 28.262 28.370 -0.108 RESID 68 (Q): H 8.233 8.233 8.093 0.140 RESID 69 (L): N 119.645 119.645 119.595 0.050 RESID 69 (L): HA 3.900 3.900 4.030 -0.130 RESID 69 (L): C 178.535 178.535 179.045 -0.510 RESID 69 (L): CA 57.332 57.332 57.131 0.201 RESID 69 (L): CB 41.965 41.965 41.798 0.167 RESID 69 (L): H 7.721 7.721 7.525 0.196 RESID 70 (I): N 120.437 120.437 119.953 0.484 RESID 70 (I): HA 3.298 3.298 3.657 -0.359 RESID 70 (I): C 177.336 177.336 177.868 -0.532 RESID 70 (I): CA 66.231 66.231 65.585 0.646 RESID 70 (I): CB 37.734 37.734 37.372 0.362 RESID 70 (I): H 8.458 8.458 8.285 0.173 RESID 71 (A): N 121.825 121.825 121.786 0.039 RESID 71 (A): HA 3.879 3.879 4.041 -0.162 RESID 71 (A): C 180.151 180.151 179.280 0.871 RESID 71 (A): CA 55.244 55.244 55.211 0.033 RESID 71 (A): CB 17.849 17.849 17.937 -0.088 RESID 71 (A): H 7.632 7.632 8.049 -0.417 RESID 72 (A): N 121.620 121.620 120.941 0.679 RESID 72 (A): HA 1.924 1.924 2.992 -1.068 RESID 72 (A): C 178.786 178.786 179.141 -0.355 RESID 72 (A): CA 53.879 53.879 54.034 -0.155 RESID 72 (A): CB 17.248 17.248 17.596 -0.348 RESID 72 (A): H 7.266 7.266 7.498 -0.232 RESID 73 (Y): N 119.594 119.594 119.673 -0.079 RESID 73 (Y): HA 4.043 4.043 4.223 -0.180 RESID 73 (Y): C 177.677 177.677 177.916 -0.239 RESID 73 (Y): CA 62.928 62.928 62.352 0.576 RESID 73 (Y): CB 38.989 38.989 38.688 0.301 RESID 73 (Y): H 8.393 8.393 7.981 0.412 RESID 74 (K): N 119.432 119.432 119.732 -0.300 RESID 74 (K): HA 3.654 3.654 4.032 -0.378 RESID 74 (K): C 178.462 178.462 178.888 -0.426 RESID 74 (K): CA 60.690 60.690 59.821 0.869 RESID 74 (K): CB 32.548 32.548 32.339 0.209 RESID 74 (K): H 8.848 8.848 8.352 0.496 RESID 75 (D): N 118.658 118.658 119.127 -0.469 RESID 75 (D): HA 4.501 4.501 4.595 -0.094 RESID 75 (D): C 178.569 178.569 178.925 -0.356 RESID 75 (D): CA 57.783 57.783 57.458 0.325 RESID 75 (D): CB 42.743 42.743 41.147 1.596 RESID 75 (D): H 7.609 7.609 8.079 -0.470 RESID 76 (F): N 120.539 120.539 120.423 0.116 RESID 76 (F): HA 3.725 3.725 4.213 -0.488 RESID 76 (F): C 178.010 178.010 176.984 1.026 RESID 76 (F): CA 61.315 61.315 60.884 0.431 RESID 76 (F): CB 38.857 38.857 39.096 -0.239 RESID 76 (F): H 8.659 8.659 7.955 0.704 RESID 77 (C): N 116.419 116.419 118.398 -1.979 RESID 77 (C): HA 3.640 3.640 4.314 -0.674 RESID 77 (C): C 176.347 176.347 177.114 -0.767 RESID 77 (C): CA 62.983 62.983 59.626 3.357 RESID 77 (C): CB 27.143 27.143 27.561 -0.418 RESID 77 (C): H 8.053 8.053 7.968 0.085 RESID 78 (E): N 117.773 117.773 120.096 -2.323 RESID 78 (E): HA 3.957 3.957 4.483 -0.526 RESID 78 (E): C 177.422 177.422 178.536 -1.114 RESID 78 (E): CA 57.701 57.701 58.064 -0.363 RESID 78 (E): CB 29.750 29.750 29.091 0.659 RESID 78 (E): H 7.814 7.814 8.373 -0.559 RESID 79 (H): N 115.747 115.747 118.553 -2.806 RESID 79 (H): HA 4.590 4.590 4.347 0.243 RESID 79 (H): C 175.733 175.733 176.398 -0.665 RESID 79 (H): CA 56.459 56.459 57.912 -1.453 RESID 79 (H): CB 29.600 29.600 30.550 -0.950 RESID 79 (H): H 7.909 7.909 7.801 0.108 RESID 80 (G): N 109.277 109.277 108.486 0.791 RESID 80 (G): C 174.300 174.300 174.650 -0.350 RESID 80 (G): CA 45.909 45.909 45.113 0.796 RESID 80 (G): H 8.060 8.060 7.595 0.465 RESID 81 (T): N 113.584 113.584 114.529 -0.945 RESID 81 (T): HA 4.180 4.180 4.161 0.019 RESID 81 (T): C 174.914 174.914 176.678 -1.764 RESID 81 (T): CA 62.177 62.177 63.373 -1.196 RESID 81 (T): CB 69.656 69.656 69.814 -0.158 RESID 81 (T): H 7.858 7.858 7.039 0.819 RESID 82 (K): N 123.391 123.391 125.895 -2.504 RESID 82 (K): HA 4.276 4.276 4.007 0.269 RESID 82 (K): C 176.807 176.807 177.293 -0.486 RESID 82 (K): CA 56.227 56.227 58.225 -1.998 RESID 82 (K): CB 32.698 32.698 31.109 1.589 RESID 82 (K): H 8.304 8.304 8.930 -0.626 RESID 83 (S): N 116.632 116.632 113.748 2.884 RESID 83 (S): HA 4.269 4.269 4.224 0.045 RESID 83 (S): C 175.136 175.136 175.264 -0.128 RESID 83 (S): CA 58.670 58.670 60.947 -2.277 RESID 83 (S): CB 63.774 63.774 63.980 -0.206 RESID 83 (S): H 8.253 8.253 7.602 0.651 RESID 84 (G): N 110.588 110.588 106.902 3.686 RESID 84 (G): C 174.163 174.163 173.565 0.598 RESID 84 (G): CA 45.363 45.363 44.766 0.597 RESID 84 (G): H 8.305 8.305 7.802 0.503 RESID 85 (L): N 120.752 120.752 122.189 -1.437 RESID 85 (L): HA 4.208 4.208 4.285 -0.077 RESID 85 (L): C 177.217 177.217 175.214 2.003 RESID 85 (L): CA 55.190 55.190 53.791 1.399 RESID 85 (L): CB 42.306 42.306 40.030 2.276 RESID 85 (L): H 7.957 7.957 7.751 0.206 RESID 86 (N): N 118.981 118.981 121.722 -2.741 RESID 86 (N): HA 4.563 4.563 4.977 -0.414 RESID 86 (N): C 174.982 174.982 174.430 0.552 RESID 86 (N): CA 53.333 53.333 52.745 0.588 RESID 86 (N): CB 38.594 38.594 39.797 -1.203 RESID 86 (N): H 8.388 8.388 7.917 0.471 RESID 87 (Q): N 120.769 120.769 126.244 -5.475 RESID 87 (Q): HA 4.249 4.249 4.661 -0.412 RESID 87 (Q): C 175.323 175.323 174.671 0.652 RESID 87 (Q): CA 55.626 55.626 55.121 0.505 RESID 87 (Q): CB 29.695 29.695 30.715 -1.020 RESID 87 (Q): H 8.248 8.248 8.511 -0.263 N HA C CA CB H RESID 3 (D): -5.132 -0.034 -1.215 -2.021 0.047 -0.170 RESID 4 (S): 2.304 -0.098 -0.711 0.193 0.708 -0.243 RESID 5 (D): 0.488 0.026 -0.681 -1.219 -0.195 0.647 RESID 6 (K): 3.887 -0.253 -0.683 -0.954 0.499 0.526 RESID 7 (E): 3.746 -0.129 -0.621 -0.946 -0.504 0.792 RESID 8 (K): -0.583 -0.199 0.935 1.870 1.858 0.206 RESID 9 (E): -2.503 -0.001 -0.654 -0.640 0.377 0.560 RESID 10 (N): 5.702 -0.495 0.328 1.835 0.615 -0.485 RESID 11 (G): 5.076 ----- 0.091 0.461 ----- -0.447 RESID 12 (K): -0.800 -0.126 0.383 0.507 1.462 0.038 RESID 13 (M): -0.845 -0.414 -0.192 0.927 -0.440 0.438 RESID 14 (G): 0.419 ----- -0.690 -0.040 ----- -0.819 RESID 15 (C): 0.190 -0.451 -1.554 0.850 0.428 -0.738 RESID 16 (W): -7.790 -0.169 1.049 1.090 -0.072 -1.121 RESID 17 (S): 6.200 -0.031 -1.264 -0.153 -0.047 0.481 RESID 18 (I): -2.648 -0.144 -0.346 0.614 0.371 0.131 RESID 19 (E): -0.147 -0.240 0.188 0.939 -0.590 -0.035 RESID 20 (H): 2.040 -0.221 0.076 0.798 2.106 0.014 RESID 21 (V): -0.663 -0.233 ----- -0.205 -0.287 -0.095 RESID 22 (E): -0.661 -0.293 -0.026 0.924 0.610 0.671 RESID 23 (Q): -2.089 -0.422 -0.036 0.482 -0.130 -0.309 RESID 24 (Y): -4.342 0.001 1.286 0.660 1.190 0.128 RESID 25 (L): 3.044 0.406 0.947 1.005 -0.439 1.076 RESID 26 (G): -0.317 ----- -0.406 0.270 ----- 0.322 RESID 27 (T): -2.947 0.078 1.759 0.560 2.056 -0.073 RESID 28 (D): 0.231 -0.321 -0.121 0.244 -0.600 0.119 RESID 29 (E): -2.009 -0.397 0.599 -0.270 -0.829 -0.264 RESID 30 (L): -2.551 -0.487 ----- 1.335 -0.810 -0.670 RESID 31 (P): ----- -0.337 -0.253 -0.188 -0.089 ----- RESID 32 (K): -0.519 -0.131 0.079 -0.038 0.781 0.181 RESID 33 (N): -4.722 -0.100 0.363 -0.601 0.377 0.536 RESID 34 (D): -0.335 -0.090 0.381 0.072 -1.325 -0.826 RESID 35 (L): 0.736 0.005 -0.431 -0.449 0.614 -0.812 RESID 36 (I): -0.054 -0.345 -0.702 0.909 0.698 0.070 RESID 37 (T): -1.258 -0.138 -0.446 -1.052 0.090 -0.042 RESID 38 (Y): -2.355 -0.173 1.472 0.648 0.287 -0.451 RESID 39 (L): 1.599 -0.056 -0.830 0.333 -0.323 -0.006 RESID 40 (Q): 0.480 -0.137 0.451 1.238 -0.423 0.644 RESID 41 (K): -3.077 -0.046 -0.529 -0.859 0.692 0.093 RESID 42 (N): -1.432 -0.027 -1.071 0.326 1.240 -0.587 RESID 43 (A): 0.387 0.118 -0.712 -0.404 1.846 0.702 RESID 44 (D): -2.815 -0.064 -1.575 -1.349 0.176 -0.248 RESID 45 (A): -2.711 -0.104 0.936 0.683 -0.036 -0.199 RESID 46 (A): -1.184 -0.206 0.848 0.549 -0.245 0.032 RESID 47 (F): 4.178 -0.012 0.346 -0.060 -0.502 0.064 RESID 48 (L): 0.129 -0.315 0.056 0.835 0.097 0.662 RESID 49 (R): -0.073 -0.178 1.763 0.592 -0.203 0.025 RESID 50 (H): 1.645 -0.311 0.798 1.178 -0.319 0.446 RESID 51 (W): -3.410 -0.265 -1.562 -0.022 -0.904 -0.152 RESID 52 (K): 1.154 0.069 -0.732 -0.256 -1.217 -0.265 RESID 53 (L): 1.455 0.184 -1.325 -2.262 1.546 0.497 RESID 54 (T): -4.898 0.099 -1.768 -3.153 0.668 -0.499 RESID 55 (G): -0.386 ----- -0.098 -0.031 ----- 0.882 RESID 56 (T): -4.028 -0.060 ----- -0.730 0.448 -0.107 RESID 57 (N): ----- -0.361 ----- 0.830 -0.393 ----- RESID 58 (K): -3.263 -0.236 -0.103 -0.527 0.032 0.714 RESID 59 (S): -0.277 -0.149 -0.216 -0.321 -0.108 0.040 RESID 60 (I): 0.909 0.075 0.223 -0.844 0.616 0.447 RESID 61 (R): -2.287 -0.279 -1.003 0.425 0.385 -0.022 RESID 62 (K): -3.375 -0.016 -0.395 -0.988 0.788 -0.444 RESID 63 (N): -0.053 0.025 -1.241 -0.764 0.674 -0.109 RESID 64 (R): -1.142 0.471 -0.077 -2.011 1.945 -0.211 RESID 65 (N): -1.563 -0.155 ----- -1.167 -0.833 -0.026 RESID 66 (C): ----- -0.223 -0.601 2.183 -0.071 ----- RESID 67 (S): -0.979 ----- 0.486 ----- -0.158 -0.182 RESID 68 (Q): 2.804 -0.066 0.151 -0.161 -0.108 0.140 RESID 69 (L): 0.050 -0.130 -0.510 0.201 0.167 0.196 RESID 70 (I): 0.484 -0.359 -0.532 0.646 0.362 0.173 RESID 71 (A): 0.039 -0.162 0.871 0.033 -0.088 -0.417 RESID 72 (A): 0.679 -1.068 -0.355 -0.155 -0.348 -0.232 RESID 73 (Y): -0.079 -0.180 -0.239 0.576 0.301 0.412 RESID 74 (K): -0.300 -0.378 -0.426 0.869 0.209 0.496 RESID 75 (D): -0.469 -0.094 -0.356 0.325 1.596 -0.470 RESID 76 (F): 0.116 -0.488 1.026 0.431 -0.239 0.704 RESID 77 (C): -1.979 -0.674 -0.767 3.357 -0.418 0.085 RESID 78 (E): -2.323 -0.526 -1.114 -0.363 0.659 -0.559 RESID 79 (H): -2.806 0.243 -0.665 -1.453 -0.950 0.108 RESID 80 (G): 0.791 ----- -0.350 0.796 ----- 0.465 RESID 81 (T): -0.945 0.019 -1.764 -1.196 -0.158 0.819 RESID 82 (K): -2.504 0.269 -0.486 -1.998 1.589 -0.626 RESID 83 (S): 2.884 0.045 -0.128 -2.277 -0.206 0.651 RESID 84 (G): 3.686 ----- 0.598 0.597 ----- 0.503 RESID 85 (L): -1.437 -0.077 2.003 1.399 2.276 0.206 RESID 86 (N): -2.741 -0.414 0.552 0.588 -1.203 0.471 RESID 87 (Q): -5.475 -0.412 0.652 0.505 -1.020 -0.263 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 83 Average Difference: 0.610 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 91 Average Difference: 0.120 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 81 Average Difference: 0.135 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 85 Average Difference: -0.055 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 80 Average Difference: -0.213 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 83 Average Difference: -0.051 +/- 0.463 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.114 122.114 127.361 -5.247 RESID 2 (K): HA 4.229 4.229 4.492 -0.263 RESID 2 (K): C 176.466 176.466 175.840 0.626 RESID 2 (K): CA 56.363 56.363 56.020 0.343 RESID 2 (K): CB 33.080 33.080 31.600 1.480 RESID 2 (K): H 8.503 8.503 8.642 -0.139 RESID 3 (D): N 121.910 121.910 119.276 2.634 RESID 3 (D): HA 4.447 4.447 4.517 -0.070 RESID 3 (D): C 176.534 176.534 176.725 -0.191 RESID 3 (D): CA 54.971 54.971 55.712 -0.741 RESID 3 (D): CB 40.832 40.832 40.854 -0.022 RESID 3 (D): H 8.282 8.282 7.955 0.327 RESID 4 (S): N 115.202 115.202 113.304 1.898 RESID 4 (S): HA 4.271 4.271 4.238 0.033 RESID 4 (S): C 174.641 174.641 175.408 -0.767 RESID 4 (S): CA 58.820 58.820 59.571 -0.751 RESID 4 (S): CB 63.542 63.542 64.003 -0.461 RESID 4 (S): H 8.122 8.122 8.378 -0.256 RESID 5 (D): N 122.233 122.233 122.228 0.005 RESID 5 (D): HA 4.488 4.488 4.434 0.054 RESID 5 (D): C 176.466 176.466 178.099 -1.633 RESID 5 (D): CA 54.862 54.862 57.131 -2.269 RESID 5 (D): CB 40.777 40.777 40.402 0.375 RESID 5 (D): H 8.214 8.214 8.564 -0.350 RESID 6 (K): N 120.565 120.565 117.673 2.892 RESID 6 (K): HA 4.147 4.147 4.367 -0.220 RESID 6 (K): C 176.867 176.867 177.494 -0.627 RESID 6 (K): CA 56.538 56.538 57.767 -1.229 RESID 6 (K): CB 33.002 33.002 31.663 1.339 RESID 6 (K): H 7.948 7.948 8.097 -0.149 RESID 7 (E): N 121.169 121.169 115.495 5.674 RESID 7 (E): HA 4.119 4.119 4.470 -0.351 RESID 7 (E): C 176.415 176.415 175.713 0.702 RESID 7 (E): CA 56.647 56.647 56.858 -0.211 RESID 7 (E): CB 29.992 29.992 31.241 -1.248 RESID 7 (E): H 8.221 8.221 7.734 0.487 RESID 8 (K): N 121.501 121.501 117.044 4.457 RESID 8 (K): HA 4.186 4.186 4.587 -0.401 RESID 8 (K): C 176.560 176.560 175.176 1.384 RESID 8 (K): CA 56.238 56.238 55.975 0.263 RESID 8 (K): CB 33.082 33.082 34.640 -1.558 RESID 8 (K): H 8.075 8.075 7.773 0.302 RESID 9 (E): N 121.688 121.688 120.842 0.846 RESID 9 (E): HA 4.146 4.146 4.228 -0.082 RESID 9 (E): C 175.306 175.306 175.418 -0.112 RESID 9 (E): CA 56.554 56.554 55.853 0.701 RESID 9 (E): CB 30.623 30.623 30.394 0.229 RESID 9 (E): H 8.283 8.283 7.724 0.559 RESID 10 (N): N 124.685 124.685 119.392 5.293 RESID 10 (N): HA 4.337 4.337 4.558 -0.221 RESID 10 (N): C 176.279 176.279 175.959 0.320 RESID 10 (N): CA 54.753 54.753 53.429 1.323 RESID 10 (N): CB 40.723 40.723 38.752 1.971 RESID 10 (N): H 7.949 7.949 8.480 -0.531 RESID 11 (G): N 114.180 114.180 106.900 7.280 RESID 11 (G): C 174.419 174.419 174.347 0.072 RESID 11 (G): CA 45.527 45.527 44.795 0.732 RESID 11 (G): H 8.212 8.212 8.601 -0.389 RESID 12 (K): N 120.650 120.650 122.432 -1.782 RESID 12 (K): HA 4.186 4.186 4.301 -0.115 RESID 12 (K): C 176.406 176.406 176.716 -0.310 RESID 12 (K): CA 56.265 56.265 55.937 0.328 RESID 12 (K): CB 33.002 33.002 32.286 0.716 RESID 12 (K): H 8.191 8.191 8.007 0.184 RESID 13 (M): N 120.939 120.939 122.717 -1.778 RESID 13 (M): HA 4.296 4.296 4.459 -0.163 RESID 13 (M): C 176.355 176.355 176.800 -0.445 RESID 13 (M): CA 55.176 55.176 55.336 -0.160 RESID 13 (M): CB 32.875 32.875 32.875 0.000 RESID 13 (M): H 8.201 8.201 8.344 -0.143 RESID 14 (G): N 109.158 109.158 109.843 -0.685 RESID 14 (G): C 173.088 173.088 173.500 -0.412 RESID 14 (G): CA 44.885 44.885 44.517 0.367 RESID 14 (G): H 7.737 7.737 8.582 -0.845 RESID 15 (C): N 116.564 116.564 118.647 -2.083 RESID 15 (C): HA 3.886 3.886 4.132 -0.246 RESID 15 (C): C 173.720 173.720 174.857 -1.137 RESID 15 (C): CA 57.742 57.742 58.270 -0.528 RESID 15 (C): CB 27.361 27.361 25.961 1.400 RESID 15 (C): H 6.996 6.996 7.826 -0.830 RESID 16 (W): N 118.113 118.113 126.490 -8.377 RESID 16 (W): HA 4.539 4.539 4.771 -0.232 RESID 16 (W): C 177.733 177.733 175.983 1.750 RESID 16 (W): CA 57.032 57.032 55.608 1.424 RESID 16 (W): CB 30.282 30.282 30.903 -0.621 RESID 16 (W): H 6.691 6.691 8.187 -1.496 RESID 17 (S): N 121.782 121.782 114.330 7.452 RESID 17 (S): HA 4.590 4.590 4.733 -0.143 RESID 17 (S): C 175.037 175.037 176.150 -1.113 RESID 17 (S): CA 57.892 57.892 57.161 0.730 RESID 17 (S): CB 64.225 64.225 65.565 -1.340 RESID 17 (S): H 9.164 9.164 8.596 0.568 RESID 18 (I): N 122.378 122.378 124.240 -1.862 RESID 18 (I): HA 3.770 3.770 3.894 -0.124 RESID 18 (I): C 177.541 177.541 178.107 -0.566 RESID 18 (I): CA 65.208 65.208 64.366 0.842 RESID 18 (I): CB 37.488 37.488 37.559 -0.071 RESID 18 (I): H 9.017 9.017 8.825 0.192 RESID 19 (E): N 118.734 118.734 118.477 0.257 RESID 19 (E): HA 4.051 4.051 4.137 -0.086 RESID 19 (E): C 178.923 178.923 178.775 0.148 RESID 19 (E): CA 60.065 60.065 58.917 1.148 RESID 19 (E): CB 28.540 28.540 29.151 -0.611 RESID 19 (E): H 8.838 8.838 8.856 -0.018 RESID 20 (H): N 121.433 121.433 119.621 1.812 RESID 20 (H): HA 4.091 4.091 4.210 -0.119 RESID 20 (H): C 177.234 177.234 177.010 0.224 RESID 20 (H): CA 60.471 60.471 59.596 0.875 RESID 20 (H): CB 31.538 31.538 29.332 2.206 RESID 20 (H): H 8.073 8.073 7.948 0.125 RESID 21 (V): N 118.624 118.624 119.321 -0.697 RESID 21 (V): HA 3.004 3.004 3.155 -0.151 RESID 21 (V): CA 66.640 66.640 66.843 -0.203 RESID 21 (V): CB 31.183 31.183 31.447 -0.264 RESID 21 (V): H 7.716 7.716 7.924 -0.208 RESID 22 (E): N 116.998 116.998 117.004 -0.006 RESID 22 (E): HA 3.626 3.626 3.887 -0.261 RESID 22 (E): C 178.718 178.718 178.388 0.330 RESID 22 (E): CA 59.884 59.884 59.021 0.863 RESID 22 (E): CB 29.859 29.859 29.223 0.636 RESID 22 (E): H 8.585 8.585 7.899 0.686 RESID 23 (Q): N 115.542 115.542 116.835 -1.293 RESID 23 (Q): HA 3.722 3.722 4.204 -0.482 RESID 23 (Q): C 177.763 177.763 177.523 0.240 RESID 23 (Q): CA 57.878 57.878 56.950 0.928 RESID 23 (Q): CB 29.012 29.012 29.177 -0.165 RESID 23 (Q): H 7.515 7.515 7.725 -0.210 RESID 24 (Y): N 112.086 112.086 116.362 -4.276 RESID 24 (Y): HA 4.406 4.406 4.464 -0.058 RESID 24 (Y): C 176.897 176.897 175.300 1.597 RESID 24 (Y): CA 58.520 58.520 56.999 1.521 RESID 24 (Y): CB 39.767 39.767 38.755 1.012 RESID 24 (Y): H 7.797 7.797 7.686 0.111 RESID 25 (L): N 124.285 124.285 121.249 3.036 RESID 25 (L): HA 4.426 4.426 3.947 0.479 RESID 25 (L): C 178.206 178.206 177.541 0.665 RESID 25 (L): CA 57.223 57.223 56.369 0.854 RESID 25 (L): CB 40.655 40.655 41.277 -0.622 RESID 25 (L): H 8.611 8.611 7.474 1.137 RESID 26 (G): N 112.197 112.197 112.382 -0.185 RESID 26 (G): C 174.078 174.078 174.439 -0.361 RESID 26 (G): CA 44.967 44.967 44.588 0.379 RESID 26 (G): H 8.927 8.927 8.532 0.395 RESID 27 (T): N 111.235 111.235 113.553 -2.318 RESID 27 (T): HA 4.679 4.679 4.530 0.149 RESID 27 (T): C 176.040 176.040 174.188 1.852 RESID 27 (T): CA 60.635 60.635 60.738 -0.103 RESID 27 (T): CB 72.509 72.509 70.980 1.529 RESID 27 (T): H 7.642 7.642 7.705 -0.063 RESID 28 (D): N 119.211 119.211 119.437 -0.226 RESID 28 (D): HA 4.180 4.180 4.572 -0.392 RESID 28 (D): C 177.080 177.080 177.329 -0.249 RESID 28 (D): CA 56.882 56.882 56.462 0.420 RESID 28 (D): CB 40.286 40.286 40.869 -0.583 RESID 28 (D): H 8.746 8.746 8.569 0.176 RESID 29 (E): N 116.206 116.206 118.907 -2.701 RESID 29 (E): HA 3.907 3.907 4.287 -0.380 RESID 29 (E): C 176.859 176.859 176.094 0.765 RESID 29 (E): CA 57.059 57.059 57.730 -0.671 RESID 29 (E): CB 30.048 30.048 30.660 -0.612 RESID 29 (E): H 7.549 7.549 7.828 -0.279 RESID 30 (L): N 117.943 117.943 119.818 -1.875 RESID 30 (L): HA 4.204 4.204 4.687 -0.483 RESID 30 (L): CA 53.214 53.214 51.598 1.616 RESID 30 (L): CB 41.569 41.569 43.057 -1.488 RESID 30 (L): H 6.896 6.896 7.748 -0.852 RESID 31 (P): HA 4.235 4.235 4.792 -0.557 RESID 31 (P): C 177.690 177.690 177.986 -0.296 RESID 31 (P): CA 62.587 62.587 62.494 0.093 RESID 31 (P): CB 32.234 32.234 32.544 -0.310 RESID 32 (K): N 122.003 122.003 124.496 -2.493 RESID 32 (K): HA 3.661 3.661 3.744 -0.083 RESID 32 (K): C 178.650 178.650 178.509 0.141 RESID 32 (K): CA 60.799 60.799 60.564 0.235 RESID 32 (K): CB 32.930 32.930 32.052 0.878 RESID 32 (K): H 9.005 9.005 8.650 0.355 RESID 33 (N): N 112.554 112.554 115.925 -3.371 RESID 33 (N): HA 4.296 4.296 4.387 -0.091 RESID 33 (N): C 177.166 177.166 177.084 0.082 RESID 33 (N): CA 56.227 56.227 56.696 -0.469 RESID 33 (N): CB 38.375 38.375 38.324 0.051 RESID 33 (N): H 9.009 9.009 8.428 0.581 RESID 34 (D): N 119.628 119.628 119.860 -0.232 RESID 34 (D): HA 4.337 4.337 4.520 -0.183 RESID 34 (D): C 178.735 178.735 178.474 0.261 RESID 34 (D): CA 57.332 57.332 56.828 0.504 RESID 34 (D): CB 39.645 39.645 41.086 -1.441 RESID 34 (D): H 7.336 7.336 7.624 -0.288 RESID 35 (L): N 121.739 121.739 121.831 -0.092 RESID 35 (L): HA 4.160 4.160 4.161 -0.001 RESID 35 (L): C 177.967 177.967 178.285 -0.318 RESID 35 (L): CA 57.701 57.701 58.300 -0.599 RESID 35 (L): CB 42.251 42.251 41.584 0.666 RESID 35 (L): H 6.746 6.746 7.510 -0.764 RESID 36 (I): N 118.743 118.743 118.276 0.467 RESID 36 (I): HA 3.278 3.278 3.655 -0.377 RESID 36 (I): C 177.319 177.319 178.026 -0.707 RESID 36 (I): CA 66.640 66.640 65.641 0.999 RESID 36 (I): CB 38.389 38.389 37.583 0.806 RESID 36 (I): H 8.091 8.091 8.014 0.077 RESID 37 (T): N 114.997 114.997 116.921 -1.924 RESID 37 (T): HA 3.996 3.996 4.019 -0.023 RESID 37 (T): C 175.733 175.733 176.223 -0.490 RESID 37 (T): CA 66.558 66.558 67.521 -0.963 RESID 37 (T): CB 68.769 68.769 68.488 0.281 RESID 37 (T): H 8.255 8.255 8.089 0.166 RESID 38 (Y): N 120.803 120.803 123.232 -2.429 RESID 38 (Y): HA 3.948 3.948 4.132 -0.184 RESID 38 (Y): C 178.752 178.752 177.312 1.440 RESID 38 (Y): CA 62.614 62.614 61.967 0.647 RESID 38 (Y): CB 38.703 38.703 38.455 0.248 RESID 38 (Y): H 7.643 7.643 8.218 -0.575 RESID 39 (L): N 119.424 119.424 119.051 0.373 RESID 39 (L): HA 3.449 3.449 3.718 -0.269 RESID 39 (L): C 178.172 178.172 179.009 -0.837 RESID 39 (L): CA 58.015 58.015 58.268 -0.253 RESID 39 (L): CB 41.351 41.351 41.536 -0.185 RESID 39 (L): H 8.163 8.163 8.228 -0.065 RESID 40 (Q): N 116.368 116.368 115.743 0.625 RESID 40 (Q): HA 3.955 3.955 4.086 -0.131 RESID 40 (Q): C 178.087 178.087 177.525 0.562 RESID 40 (Q): CA 59.284 59.284 58.015 1.269 RESID 40 (Q): CB 28.167 28.167 28.596 -0.429 RESID 40 (Q): H 8.608 8.608 8.054 0.554 RESID 41 (K): N 115.406 115.406 118.602 -3.196 RESID 41 (K): HA 4.091 4.091 4.148 -0.057 RESID 41 (K): C 177.524 177.524 177.642 -0.118 RESID 41 (K): CA 57.551 57.551 58.379 -0.828 RESID 41 (K): CB 33.230 33.230 32.566 0.665 RESID 41 (K): H 7.745 7.745 7.782 -0.037 RESID 42 (N): N 113.618 113.618 115.083 -1.465 RESID 42 (N): HA 4.638 4.638 4.633 0.005 RESID 42 (N): C 173.805 173.805 175.280 -1.475 RESID 42 (N): CA 54.753 54.753 54.554 0.199 RESID 42 (N): CB 41.542 41.542 40.297 1.245 RESID 42 (N): H 7.093 7.093 7.768 -0.674 RESID 43 (A): N 123.067 123.067 123.266 -0.199 RESID 43 (A): HA 4.584 4.584 4.434 0.150 RESID 43 (A): C 175.698 175.698 176.110 -0.412 RESID 43 (A): CA 51.095 51.095 51.386 -0.291 RESID 43 (A): CB 21.834 21.834 20.054 1.780 RESID 43 (A): H 8.173 8.173 7.600 0.573 RESID 44 (D): N 117.619 117.619 119.951 -2.332 RESID 44 (D): HA 4.570 4.570 4.564 0.006 RESID 44 (D): C 175.954 175.954 177.450 -1.496 RESID 44 (D): CA 52.788 52.788 53.850 -1.062 RESID 44 (D): CB 42.415 42.415 41.727 0.688 RESID 44 (D): H 8.144 8.144 8.204 -0.060 RESID 45 (A): N 121.671 121.671 125.117 -3.446 RESID 45 (A): HA 3.968 3.968 4.073 -0.105 RESID 45 (A): C 180.168 180.168 179.230 0.938 RESID 45 (A): CA 55.799 55.799 55.094 0.705 RESID 45 (A): CB 18.504 18.504 18.407 0.097 RESID 45 (A): H 8.438 8.438 8.549 -0.111 RESID 46 (A): N 120.241 120.241 121.002 -0.761 RESID 46 (A): HA 3.961 3.961 4.197 -0.236 RESID 46 (A): C 180.526 180.526 179.576 0.950 RESID 46 (A): CA 55.299 55.299 54.707 0.592 RESID 46 (A): CB 17.903 17.903 18.144 -0.241 RESID 46 (A): H 8.331 8.331 8.432 -0.101 RESID 47 (F): N 122.948 122.948 119.454 3.494 RESID 47 (F): HA 4.290 4.290 4.297 -0.007 RESID 47 (F): C 177.558 177.558 177.340 0.218 RESID 47 (F): CA 61.741 61.741 61.648 0.093 RESID 47 (F): CB 39.194 39.194 39.852 -0.658 RESID 47 (F): H 8.123 8.123 7.797 0.326 RESID 48 (L): N 118.692 118.692 118.737 -0.045 RESID 48 (L): HA 3.914 3.914 4.190 -0.276 RESID 48 (L): C 179.435 179.435 179.378 0.057 RESID 48 (L): CA 57.974 57.974 57.197 0.777 RESID 48 (L): CB 40.840 40.840 40.593 0.247 RESID 48 (L): H 8.280 8.280 7.774 0.506 RESID 49 (R): N 117.807 117.807 116.782 1.025 RESID 49 (R): HA 3.934 3.934 4.157 -0.223 RESID 49 (R): C 180.015 180.015 178.064 1.951 RESID 49 (R): CA 59.502 59.502 58.514 0.988 RESID 49 (R): CB 29.798 29.798 29.994 -0.196 RESID 49 (R): H 8.229 8.229 7.972 0.257 RESID 50 (H): N 121.126 121.126 118.327 2.799 RESID 50 (H): HA 3.886 3.886 4.275 -0.389 RESID 50 (H): C 176.944 176.944 175.669 1.275 RESID 50 (H): CA 59.666 59.666 58.469 1.196 RESID 50 (H): CB 29.968 29.968 30.580 -0.612 RESID 50 (H): H 8.101 8.101 7.795 0.306 RESID 51 (W): N 114.844 114.844 116.988 -2.144 RESID 51 (W): HA 4.105 4.105 4.607 -0.502 RESID 51 (W): C 173.481 173.481 175.129 -1.648 RESID 51 (W): CA 57.046 57.046 56.765 0.281 RESID 51 (W): CB 29.095 29.095 30.120 -1.026 RESID 51 (W): H 7.653 7.653 7.711 -0.058 RESID 52 (K): N 115.576 115.576 114.140 1.436 RESID 52 (K): HA 3.952 3.952 3.946 0.006 RESID 52 (K): C 176.108 176.108 176.191 -0.083 RESID 52 (K): CA 57.223 57.223 57.154 0.069 RESID 52 (K): CB 28.071 28.071 29.127 -1.056 RESID 52 (K): H 7.511 7.511 7.858 -0.347 RESID 53 (L): N 118.190 118.190 118.053 0.137 RESID 53 (L): HA 4.542 4.542 4.417 0.125 RESID 53 (L): C 175.801 175.801 176.801 -1.000 RESID 53 (L): CA 52.774 52.774 55.029 -2.255 RESID 53 (L): CB 42.784 42.784 40.869 1.915 RESID 53 (L): H 8.737 8.737 8.272 0.465 RESID 54 (T): N 108.341 108.341 114.301 -5.960 RESID 54 (T): HA 4.372 4.372 4.376 -0.004 RESID 54 (T): C 174.146 174.146 175.566 -1.420 RESID 54 (T): CA 60.772 60.772 62.825 -2.054 RESID 54 (T): CB 69.970 69.970 69.140 0.830 RESID 54 (T): H 7.110 7.110 7.640 -0.530 RESID 55 (G): N 109.311 109.311 108.459 0.852 RESID 55 (G): C 173.583 173.583 173.491 0.092 RESID 55 (G): CA 43.985 43.985 44.073 -0.088 RESID 55 (G): H 8.299 8.299 7.679 0.620 RESID 56 (T): N 109.652 109.652 114.128 -4.476 RESID 56 (T): HA 4.222 4.222 4.364 -0.142 RESID 56 (T): CA 61.195 61.195 60.582 0.613 RESID 56 (T): CB 70.257 70.257 69.925 0.332 RESID 56 (T): H 8.153 8.153 8.164 -0.011 RESID 57 (N): HA 4.064 4.064 4.464 -0.400 RESID 57 (N): CA 56.882 56.882 56.133 0.749 RESID 57 (N): CB 37.993 37.993 38.220 -0.227 RESID 58 (K): N 118.130 118.130 121.169 -3.039 RESID 58 (K): HA 3.777 3.777 3.970 -0.193 RESID 58 (K): C 178.377 178.377 178.335 0.042 RESID 58 (K): CA 59.502 59.502 60.044 -0.542 RESID 58 (K): CB 32.425 32.425 32.330 0.095 RESID 58 (K): H 8.315 8.315 7.582 0.733 RESID 59 (S): N 115.440 115.440 115.085 0.355 RESID 59 (S): HA 4.071 4.071 4.269 -0.198 RESID 59 (S): C 176.586 176.586 176.958 -0.372 RESID 59 (S): CA 60.922 60.922 61.462 -0.540 RESID 59 (S): CB 62.942 62.942 62.715 0.227 RESID 59 (S): H 7.742 7.742 7.778 -0.036 RESID 60 (I): N 123.459 123.459 122.113 1.346 RESID 60 (I): HA 3.772 3.772 3.804 -0.032 RESID 60 (I): C 177.567 177.567 177.478 0.089 RESID 60 (I): CA 64.751 64.751 65.291 -0.540 RESID 60 (I): CB 38.355 38.355 37.729 0.626 RESID 60 (I): H 8.052 8.052 7.856 0.196 RESID 61 (R): N 116.845 116.845 119.355 -2.510 RESID 61 (R): HA 3.751 3.751 4.038 -0.287 RESID 61 (R): C 177.336 177.336 177.988 -0.652 RESID 61 (R): CA 59.489 59.489 59.378 0.111 RESID 61 (R): CB 30.002 30.002 29.779 0.223 RESID 61 (R): H 8.151 8.151 8.322 -0.171 RESID 62 (K): N 116.070 116.070 119.241 -3.171 RESID 62 (K): HA 4.098 4.098 4.135 -0.037 RESID 62 (K): C 177.592 177.592 178.064 -0.472 RESID 62 (K): CA 57.537 57.537 58.263 -0.726 RESID 62 (K): CB 32.862 32.862 32.357 0.505 RESID 62 (K): H 7.322 7.322 7.764 -0.442 RESID 63 (N): N 115.627 115.627 115.507 0.120 RESID 63 (N): HA 4.686 4.686 4.720 -0.034 RESID 63 (N): C 175.101 175.101 176.067 -0.966 RESID 63 (N): CA 53.989 53.989 54.351 -0.362 RESID 63 (N): CB 40.231 40.231 39.379 0.852 RESID 63 (N): H 7.837 7.837 8.156 -0.319 RESID 64 (R): N 119.833 119.833 120.882 -1.049 RESID 64 (R): HA 4.871 4.871 4.441 0.430 RESID 64 (R): C 175.046 175.046 175.105 -0.059 RESID 64 (R): CA 53.637 53.637 55.566 -1.929 RESID 64 (R): CB 31.749 31.749 30.940 0.809 RESID 64 (R): H 8.001 8.001 7.874 0.127 RESID 65 (N): N 120.471 120.471 118.428 2.043 RESID 65 (N): HA 4.697 4.697 4.931 -0.234 RESID 65 (N): CA 51.310 51.310 52.472 -1.162 RESID 65 (N): CB 39.117 39.117 40.667 -1.550 RESID 65 (N): H 8.537 8.537 8.329 0.208 RESID 66 (C): HA 3.852 3.852 4.115 -0.263 RESID 66 (C): C 176.023 176.023 176.845 -0.822 RESID 66 (C): CA 64.784 64.784 61.550 3.234 RESID 66 (C): CB 26.788 26.788 27.688 -0.900 RESID 67 (S): N 115.287 115.287 116.816 -1.529 RESID 67 (S): C 177.532 177.532 176.964 0.568 RESID 67 (S): CB 62.148 62.148 62.484 -0.336 RESID 67 (S): H 8.319 8.319 8.488 -0.169 RESID 68 (Q): N 123.110 123.110 120.022 3.088 RESID 68 (Q): HA 4.153 4.153 4.196 -0.043 RESID 68 (Q): C 178.701 178.701 178.510 0.191 RESID 68 (Q): CA 58.615 58.615 58.625 -0.010 RESID 68 (Q): CB 28.262 28.262 28.357 -0.095 RESID 68 (Q): H 8.233 8.233 7.702 0.531 RESID 69 (L): N 119.645 119.645 120.343 -0.698 RESID 69 (L): HA 3.900 3.900 4.057 -0.157 RESID 69 (L): C 178.535 178.535 179.156 -0.621 RESID 69 (L): CA 57.332 57.332 57.781 -0.449 RESID 69 (L): CB 41.965 41.965 41.517 0.448 RESID 69 (L): H 7.721 7.721 7.369 0.352 RESID 70 (I): N 120.437 120.437 119.664 0.773 RESID 70 (I): HA 3.298 3.298 3.552 -0.254 RESID 70 (I): C 177.336 177.336 177.995 -0.659 RESID 70 (I): CA 66.231 66.231 65.958 0.273 RESID 70 (I): CB 37.734 37.734 37.315 0.419 RESID 70 (I): H 8.458 8.458 8.180 0.278 RESID 71 (A): N 121.825 121.825 121.437 0.388 RESID 71 (A): HA 3.879 3.879 3.954 -0.075 RESID 71 (A): C 180.151 180.151 179.136 1.015 RESID 71 (A): CA 55.244 55.244 55.139 0.104 RESID 71 (A): CB 17.849 17.849 17.865 -0.016 RESID 71 (A): H 7.632 7.632 8.010 -0.378 RESID 72 (A): N 121.620 121.620 120.880 0.740 RESID 72 (A): HA 1.924 1.924 2.902 -0.978 RESID 72 (A): C 178.786 178.786 179.144 -0.358 RESID 72 (A): CA 53.879 53.879 54.085 -0.206 RESID 72 (A): CB 17.248 17.248 17.662 -0.414 RESID 72 (A): H 7.266 7.266 7.483 -0.217 RESID 73 (Y): N 119.594 119.594 119.785 -0.191 RESID 73 (Y): HA 4.043 4.043 4.210 -0.167 RESID 73 (Y): C 177.677 177.677 177.919 -0.242 RESID 73 (Y): CA 62.928 62.928 62.445 0.483 RESID 73 (Y): CB 38.989 38.989 38.638 0.351 RESID 73 (Y): H 8.393 8.393 7.989 0.404 RESID 74 (K): N 119.432 119.432 118.632 0.800 RESID 74 (K): HA 3.654 3.654 3.939 -0.285 RESID 74 (K): C 178.462 178.462 178.520 -0.058 RESID 74 (K): CA 60.690 60.690 60.576 0.114 RESID 74 (K): CB 32.548 32.548 32.267 0.281 RESID 74 (K): H 8.848 8.848 8.244 0.604 RESID 75 (D): N 118.658 118.658 119.057 -0.399 RESID 75 (D): HA 4.501 4.501 4.525 -0.024 RESID 75 (D): C 178.569 178.569 178.860 -0.291 RESID 75 (D): CA 57.783 57.783 57.522 0.261 RESID 75 (D): CB 42.743 42.743 41.141 1.602 RESID 75 (D): H 7.609 7.609 8.078 -0.469 RESID 76 (F): N 120.539 120.539 120.864 -0.325 RESID 76 (F): HA 3.725 3.725 4.245 -0.520 RESID 76 (F): C 178.010 178.010 177.463 0.547 RESID 76 (F): CA 61.315 61.315 60.676 0.639 RESID 76 (F): CB 38.857 38.857 39.162 -0.305 RESID 76 (F): H 8.659 8.659 8.160 0.499 RESID 77 (C): N 116.419 116.419 119.142 -2.723 RESID 77 (C): HA 3.640 3.640 3.862 -0.222 RESID 77 (C): C 176.347 176.347 176.673 -0.326 RESID 77 (C): CA 62.983 62.983 61.702 1.281 RESID 77 (C): CB 27.143 27.143 26.936 0.207 RESID 77 (C): H 8.053 8.053 7.919 0.134 RESID 78 (E): N 117.773 117.773 118.710 -0.937 RESID 78 (E): HA 3.957 3.957 4.203 -0.246 RESID 78 (E): C 177.422 177.422 178.010 -0.588 RESID 78 (E): CA 57.701 57.701 57.913 -0.211 RESID 78 (E): CB 29.750 29.750 29.378 0.372 RESID 78 (E): H 7.814 7.814 8.075 -0.261 RESID 79 (H): N 115.747 115.747 117.680 -1.933 RESID 79 (H): HA 4.590 4.590 4.411 0.179 RESID 79 (H): C 175.733 175.733 176.361 -0.628 RESID 79 (H): CA 56.459 56.459 57.656 -1.197 RESID 79 (H): CB 29.600 29.600 30.862 -1.262 RESID 79 (H): H 7.909 7.909 7.782 0.127 RESID 80 (G): N 109.277 109.277 107.143 2.134 RESID 80 (G): C 174.300 174.300 173.967 0.333 RESID 80 (G): CA 45.909 45.909 44.848 1.061 RESID 80 (G): H 8.060 8.060 7.660 0.400 RESID 81 (T): N 113.584 113.584 113.985 -0.401 RESID 81 (T): HA 4.180 4.180 3.801 0.379 RESID 81 (T): C 174.914 174.914 175.174 -0.260 RESID 81 (T): CA 62.177 62.177 62.480 -0.304 RESID 81 (T): CB 69.656 69.656 68.938 0.718 RESID 81 (T): H 7.858 7.858 7.087 0.771 RESID 82 (K): N 123.391 123.391 126.532 -3.141 RESID 82 (K): HA 4.276 4.276 4.289 -0.013 RESID 82 (K): C 176.807 176.807 176.374 0.433 RESID 82 (K): CA 56.227 56.227 56.366 -0.139 RESID 82 (K): CB 32.698 32.698 31.581 1.117 RESID 82 (K): H 8.304 8.304 8.694 -0.391 RESID 83 (S): N 116.632 116.632 113.315 3.317 RESID 83 (S): HA 4.269 4.269 4.678 -0.409 RESID 83 (S): C 175.136 175.136 175.208 -0.072 RESID 83 (S): CA 58.670 58.670 57.834 0.836 RESID 83 (S): CB 63.774 63.774 63.267 0.507 RESID 83 (S): H 8.253 8.253 7.251 1.002 RESID 84 (G): N 110.588 110.588 109.600 0.988 RESID 84 (G): C 174.163 174.163 174.702 -0.539 RESID 84 (G): CA 45.363 45.363 45.846 -0.483 RESID 84 (G): H 8.305 8.305 8.555 -0.250 RESID 85 (L): N 120.752 120.752 119.096 1.656 RESID 85 (L): HA 4.208 4.208 4.451 -0.243 RESID 85 (L): C 177.217 177.217 176.449 0.768 RESID 85 (L): CA 55.190 55.190 53.608 1.582 RESID 85 (L): CB 42.306 42.306 41.470 0.836 RESID 85 (L): H 7.957 7.957 7.403 0.554 RESID 86 (N): N 118.981 118.981 119.765 -0.784 RESID 86 (N): HA 4.563 4.563 4.749 -0.186 RESID 86 (N): C 174.982 174.982 174.698 0.284 RESID 86 (N): CA 53.333 53.333 52.646 0.687 RESID 86 (N): CB 38.594 38.594 38.107 0.487 RESID 86 (N): H 8.388 8.388 8.255 0.133 RESID 87 (Q): N 120.769 120.769 123.390 -2.621 RESID 87 (Q): HA 4.249 4.249 4.283 -0.034 RESID 87 (Q): C 175.323 175.323 175.395 -0.072 RESID 87 (Q): CA 55.626 55.626 55.563 0.063 RESID 87 (Q): CB 29.695 29.695 28.073 1.622 RESID 87 (Q): H 8.248 8.248 7.746 0.502 N HA C CA CB H RESID 3 (D): 2.634 -0.070 -0.191 -0.741 -0.022 0.327 RESID 4 (S): 1.898 0.033 -0.767 -0.751 -0.461 -0.256 RESID 5 (D): 0.005 0.054 -1.633 -2.269 0.375 -0.350 RESID 6 (K): 2.892 -0.220 -0.627 -1.229 1.339 -0.149 RESID 7 (E): 5.674 -0.351 0.702 -0.211 -1.248 0.487 RESID 8 (K): 4.457 -0.401 1.384 0.263 -1.558 0.302 RESID 9 (E): 0.846 -0.082 -0.112 0.701 0.229 0.559 RESID 10 (N): 5.293 -0.221 0.320 1.323 1.971 -0.531 RESID 11 (G): 7.280 ----- 0.072 0.732 ----- -0.389 RESID 12 (K): -1.782 -0.115 -0.310 0.328 0.716 0.184 RESID 13 (M): -1.778 -0.163 -0.445 -0.160 0.000 -0.143 RESID 14 (G): -0.685 ----- -0.412 0.367 ----- -0.845 RESID 15 (C): -2.083 -0.246 -1.137 -0.528 1.400 -0.830 RESID 16 (W): -8.377 -0.232 1.750 1.424 -0.621 -1.496 RESID 17 (S): 7.452 -0.143 -1.113 0.730 -1.340 0.568 RESID 18 (I): -1.862 -0.124 -0.566 0.842 -0.071 0.192 RESID 19 (E): 0.257 -0.086 0.148 1.148 -0.611 -0.018 RESID 20 (H): 1.812 -0.119 0.224 0.875 2.206 0.125 RESID 21 (V): -0.697 -0.151 ----- -0.203 -0.264 -0.208 RESID 22 (E): -0.006 -0.261 0.330 0.863 0.636 0.686 RESID 23 (Q): -1.293 -0.482 0.240 0.928 -0.165 -0.210 RESID 24 (Y): -4.276 -0.058 1.597 1.521 1.012 0.111 RESID 25 (L): 3.036 0.479 0.665 0.854 -0.622 1.137 RESID 26 (G): -0.185 ----- -0.361 0.379 ----- 0.395 RESID 27 (T): -2.318 0.149 1.852 -0.103 1.529 -0.063 RESID 28 (D): -0.226 -0.392 -0.249 0.420 -0.583 0.176 RESID 29 (E): -2.701 -0.380 0.765 -0.671 -0.612 -0.279 RESID 30 (L): -1.875 -0.483 ----- 1.616 -1.488 -0.852 RESID 31 (P): ----- -0.557 -0.296 0.093 -0.310 ----- RESID 32 (K): -2.493 -0.083 0.141 0.235 0.878 0.355 RESID 33 (N): -3.371 -0.091 0.082 -0.469 0.051 0.581 RESID 34 (D): -0.232 -0.183 0.261 0.504 -1.441 -0.288 RESID 35 (L): -0.092 -0.001 -0.318 -0.599 0.666 -0.764 RESID 36 (I): 0.467 -0.377 -0.707 0.999 0.806 0.077 RESID 37 (T): -1.924 -0.023 -0.490 -0.963 0.281 0.166 RESID 38 (Y): -2.429 -0.184 1.440 0.647 0.248 -0.575 RESID 39 (L): 0.373 -0.269 -0.837 -0.253 -0.185 -0.065 RESID 40 (Q): 0.625 -0.131 0.562 1.269 -0.429 0.554 RESID 41 (K): -3.196 -0.057 -0.118 -0.828 0.665 -0.037 RESID 42 (N): -1.465 0.005 -1.475 0.199 1.245 -0.674 RESID 43 (A): -0.199 0.150 -0.412 -0.291 1.780 0.573 RESID 44 (D): -2.332 0.006 -1.496 -1.062 0.688 -0.060 RESID 45 (A): -3.446 -0.105 0.938 0.705 0.097 -0.111 RESID 46 (A): -0.761 -0.236 0.950 0.592 -0.241 -0.101 RESID 47 (F): 3.494 -0.007 0.218 0.093 -0.658 0.326 RESID 48 (L): -0.045 -0.276 0.057 0.777 0.247 0.506 RESID 49 (R): 1.025 -0.223 1.951 0.988 -0.196 0.257 RESID 50 (H): 2.799 -0.389 1.275 1.196 -0.612 0.306 RESID 51 (W): -2.144 -0.502 -1.648 0.281 -1.026 -0.058 RESID 52 (K): 1.436 0.006 -0.083 0.069 -1.056 -0.347 RESID 53 (L): 0.137 0.125 -1.000 -2.255 1.915 0.465 RESID 54 (T): -5.960 -0.004 -1.420 -2.054 0.830 -0.530 RESID 55 (G): 0.852 ----- 0.092 -0.088 ----- 0.620 RESID 56 (T): -4.476 -0.142 ----- 0.613 0.332 -0.011 RESID 57 (N): ----- -0.400 ----- 0.749 -0.227 ----- RESID 58 (K): -3.039 -0.193 0.042 -0.542 0.095 0.733 RESID 59 (S): 0.355 -0.198 -0.372 -0.540 0.227 -0.036 RESID 60 (I): 1.346 -0.032 0.089 -0.540 0.626 0.196 RESID 61 (R): -2.510 -0.287 -0.652 0.111 0.223 -0.171 RESID 62 (K): -3.171 -0.037 -0.472 -0.726 0.505 -0.442 RESID 63 (N): 0.120 -0.034 -0.966 -0.362 0.852 -0.319 RESID 64 (R): -1.049 0.430 -0.059 -1.929 0.809 0.127 RESID 65 (N): 2.043 -0.234 ----- -1.162 -1.550 0.208 RESID 66 (C): ----- -0.263 -0.822 3.234 -0.900 ----- RESID 67 (S): -1.529 ----- 0.568 ----- -0.336 -0.169 RESID 68 (Q): 3.088 -0.043 0.191 -0.010 -0.095 0.531 RESID 69 (L): -0.698 -0.157 -0.621 -0.449 0.448 0.352 RESID 70 (I): 0.773 -0.254 -0.659 0.273 0.419 0.278 RESID 71 (A): 0.388 -0.075 1.015 0.104 -0.016 -0.378 RESID 72 (A): 0.740 -0.978 -0.358 -0.206 -0.414 -0.217 RESID 73 (Y): -0.191 -0.167 -0.242 0.483 0.351 0.404 RESID 74 (K): 0.800 -0.285 -0.058 0.114 0.281 0.604 RESID 75 (D): -0.399 -0.024 -0.291 0.261 1.602 -0.469 RESID 76 (F): -0.325 -0.520 0.547 0.639 -0.305 0.499 RESID 77 (C): -2.723 -0.222 -0.326 1.281 0.207 0.134 RESID 78 (E): -0.937 -0.246 -0.588 -0.211 0.372 -0.261 RESID 79 (H): -1.933 0.179 -0.628 -1.197 -1.262 0.127 RESID 80 (G): 2.134 ----- 0.333 1.061 ----- 0.400 RESID 81 (T): -0.401 0.379 -0.260 -0.304 0.718 0.771 RESID 82 (K): -3.141 -0.013 0.433 -0.139 1.117 -0.391 RESID 83 (S): 3.317 -0.409 -0.072 0.836 0.507 1.002 RESID 84 (G): 0.988 ----- -0.539 -0.483 ----- -0.250 RESID 85 (L): 1.656 -0.243 0.768 1.582 0.836 0.554 RESID 86 (N): -0.784 -0.186 0.284 0.687 0.487 0.133 RESID 87 (Q): -2.621 -0.034 -0.072 0.063 1.622 0.502 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 83 Average Difference: 0.276 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 91 Average Difference: 0.115 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 81 Average Difference: 0.042 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 85 Average Difference: -0.140 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 80 Average Difference: -0.188 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 83 Average Difference: -0.049 +/- 0.463 ppm