For BMRB entry 18081: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 124.666 1.471 RESID 2 (V): HA 4.026 4.026 4.021 0.005 RESID 2 (V): C 176.484 176.484 175.177 1.307 RESID 2 (V): CA 62.568 62.568 63.910 -1.342 RESID 2 (V): CB 32.391 32.391 30.887 1.504 RESID 2 (V): H 8.035 8.035 8.102 -0.067 RESID 3 (I): N 124.059 124.059 122.616 1.443 RESID 3 (I): HA 4.495 4.495 4.656 -0.161 RESID 3 (I): C 174.606 174.606 174.061 0.545 RESID 3 (I): CA 58.385 58.385 58.145 0.240 RESID 3 (I): CB 38.521 38.521 38.165 0.356 RESID 3 (I): H 7.856 7.856 7.737 0.119 RESID 4 (P): HA 4.373 4.373 4.540 -0.167 RESID 4 (P): C 176.585 176.585 175.886 0.699 RESID 4 (P): CA 63.190 63.190 62.959 0.230 RESID 4 (P): CB 31.964 31.964 32.362 -0.398 RESID 5 (A): N 125.371 125.371 122.610 2.761 RESID 5 (A): HA 4.287 4.287 4.230 0.057 RESID 5 (A): C 178.454 178.454 178.574 -0.120 RESID 5 (A): CA 52.735 52.735 52.905 -0.170 RESID 5 (A): CB 19.043 19.043 18.997 0.046 RESID 5 (A): H 8.458 8.458 8.696 -0.238 RESID 6 (G): N 108.626 108.626 109.387 -0.761 RESID 6 (G): C 173.996 173.996 175.340 -1.344 RESID 6 (G): CA 45.171 45.171 46.198 -1.027 RESID 6 (G): H 8.378 8.378 8.531 -0.153 RESID 7 (K): N 121.320 121.320 120.040 1.280 RESID 7 (K): HA 4.329 4.329 4.471 -0.142 RESID 7 (K): C 176.362 176.362 175.680 0.682 RESID 7 (K): CA 56.116 56.116 55.332 0.784 RESID 7 (K): CB 32.984 32.984 34.268 -1.284 RESID 7 (K): H 7.976 7.976 8.074 -0.098 RESID 8 (L): N 124.548 124.548 120.425 4.123 RESID 8 (L): HA 4.391 4.391 4.045 0.346 RESID 8 (L): C 176.772 176.772 175.412 1.360 RESID 8 (L): CA 55.182 55.182 55.237 -0.055 RESID 8 (L): CB 42.475 42.475 42.301 0.174 RESID 8 (L): H 8.283 8.283 8.614 -0.331 RESID 9 (E): N 124.888 124.888 124.326 0.562 RESID 9 (E): HA 4.390 4.390 4.542 -0.152 RESID 9 (E): C 174.919 174.919 175.064 -0.145 RESID 9 (E): CA 56.472 56.472 55.809 0.663 RESID 9 (E): CB 30.611 30.611 32.207 -1.596 RESID 9 (E): H 8.679 8.679 8.565 0.114 RESID 10 (R): N 123.557 123.557 126.144 -2.587 RESID 10 (R): HA 4.972 4.972 4.455 0.517 RESID 10 (R): C 175.727 175.727 176.165 -0.438 RESID 10 (R): CA 55.085 55.085 55.447 -0.362 RESID 10 (R): CB 32.545 32.545 31.155 1.390 RESID 10 (R): H 8.248 8.248 8.560 -0.312 RESID 11 (V): N 118.077 118.077 120.544 -2.467 RESID 11 (V): HA 4.380 4.380 4.578 -0.198 RESID 11 (V): C 173.297 173.297 174.498 -1.201 RESID 11 (V): CA 59.586 59.586 59.605 -0.019 RESID 11 (V): CB 34.763 34.763 34.835 -0.072 RESID 11 (V): H 8.039 8.039 7.922 0.117 RESID 12 (D): N 123.786 123.786 115.491 8.295 RESID 12 (D): HA 4.951 4.951 4.982 -0.031 RESID 12 (D): CA 50.599 50.599 51.159 -0.560 RESID 12 (D): CB 41.388 41.388 41.535 -0.147 RESID 12 (D): H 8.313 8.313 8.090 0.223 RESID 13 (P): C 177.705 177.705 177.384 0.321 RESID 13 (P): CA 64.739 64.739 64.106 0.633 RESID 13 (P): CB 31.622 31.622 31.921 -0.298 RESID 14 (T): N 109.188 109.188 115.086 -5.898 RESID 14 (T): HA 4.252 4.252 4.018 0.234 RESID 14 (T): C 176.733 176.733 175.427 1.306 RESID 14 (T): CA 63.996 63.996 65.281 -1.285 RESID 14 (T): CB 69.270 69.270 68.950 0.320 RESID 14 (T): H 8.413 8.413 7.938 0.475 RESID 15 (T): N 108.904 108.904 109.484 -0.580 RESID 15 (T): HA 4.733 4.733 4.546 0.187 RESID 15 (T): C 177.174 177.174 174.525 2.649 RESID 15 (T): CA 61.589 61.589 61.365 0.224 RESID 15 (T): CB 70.654 70.654 69.988 0.666 RESID 15 (T): H 7.413 7.413 7.736 -0.323 RESID 16 (V): N 122.387 122.387 123.103 -0.716 RESID 16 (V): HA 4.198 4.198 3.817 0.381 RESID 16 (V): C 175.683 175.683 175.422 0.261 RESID 16 (V): CA 64.452 64.452 65.142 -0.690 RESID 16 (V): CB 31.501 31.501 32.158 -0.658 RESID 16 (V): H 7.143 7.143 7.375 -0.232 RESID 17 (R): N 115.917 115.917 115.832 0.085 RESID 17 (R): HA 4.271 4.271 4.432 -0.161 RESID 17 (R): C 175.861 175.861 178.130 -2.269 RESID 17 (R): CA 57.050 57.050 57.766 -0.716 RESID 17 (R): CB 30.026 30.026 29.955 0.071 RESID 17 (R): H 8.227 8.227 8.430 -0.203 RESID 18 (Q): N 117.044 117.044 118.678 -1.634 RESID 18 (Q): HA 4.399 4.399 4.343 0.056 RESID 18 (Q): C 175.506 175.506 175.435 0.071 RESID 18 (Q): CA 57.139 57.139 57.801 -0.662 RESID 18 (Q): CB 30.809 30.809 29.701 1.108 RESID 18 (Q): H 7.765 7.765 8.049 -0.284 RESID 19 (E): N 118.659 118.659 119.266 -0.607 RESID 19 (E): HA 4.559 4.559 4.473 0.086 RESID 19 (E): C 175.081 175.081 174.959 0.122 RESID 19 (E): CA 55.182 55.182 55.645 -0.463 RESID 19 (E): CB 32.391 32.391 32.027 0.364 RESID 19 (E): H 8.070 8.070 8.080 -0.010 RESID 20 (G): N 113.694 113.694 112.720 0.974 RESID 20 (G): C 174.150 174.150 172.350 1.800 RESID 20 (G): CA 44.548 44.548 44.826 -0.278 RESID 20 (G): H 8.933 8.933 8.102 0.831 RESID 21 (P): HA 3.673 3.673 4.071 -0.398 RESID 21 (P): C 176.703 176.703 176.286 0.417 RESID 21 (P): CA 64.881 64.881 64.365 0.516 RESID 21 (P): CB 30.037 30.037 30.822 -0.785 RESID 22 (W): N 117.898 117.898 116.218 1.680 RESID 22 (W): HA 4.315 4.315 4.562 -0.247 RESID 22 (W): C 174.965 174.965 176.916 -1.951 RESID 22 (W): CA 60.521 60.521 57.807 2.714 RESID 22 (W): CB 29.271 29.271 28.767 0.504 RESID 22 (W): H 8.759 8.759 8.028 0.731 RESID 23 (A): N 120.887 120.887 121.990 -1.103 RESID 23 (A): HA 3.924 3.924 4.433 -0.509 RESID 23 (A): C 177.520 177.520 178.294 -0.774 RESID 23 (A): CA 54.781 54.781 53.426 1.355 RESID 23 (A): CB 18.548 18.548 19.372 -0.824 RESID 23 (A): H 7.232 7.232 7.058 0.174 RESID 24 (D): N 115.176 115.176 117.445 -2.269 RESID 24 (D): HA 5.186 5.186 5.110 0.076 RESID 24 (D): C 176.860 176.860 175.615 1.245 RESID 24 (D): CA 49.620 49.620 51.229 -1.609 RESID 24 (D): CB 41.487 41.487 42.690 -1.203 RESID 24 (D): H 7.718 7.718 7.546 0.172 RESID 25 (P): HA 4.299 4.299 4.353 -0.054 RESID 25 (P): C 177.445 177.445 177.454 -0.009 RESID 25 (P): CA 64.481 64.481 64.438 0.043 RESID 25 (P): CB 31.896 31.896 31.979 -0.083 RESID 26 (A): N 120.150 120.150 121.017 -0.867 RESID 26 (A): HA 4.305 4.305 4.237 0.068 RESID 26 (A): C 179.061 179.061 178.574 0.487 RESID 26 (A): CA 53.847 53.847 54.074 -0.227 RESID 26 (A): CB 18.252 18.252 18.310 -0.058 RESID 26 (A): H 8.158 8.158 8.113 0.045 RESID 27 (Q): N 117.617 117.617 116.045 1.572 RESID 27 (Q): HA 4.695 4.695 4.292 0.403 RESID 27 (Q): C 175.309 175.309 176.151 -0.842 RESID 27 (Q): CA 54.258 54.258 55.556 -1.298 RESID 27 (Q): CB 28.732 28.732 28.191 0.541 RESID 27 (Q): H 7.732 7.732 7.547 0.185 RESID 28 (A): N 122.069 122.069 122.553 -0.484 RESID 28 (A): HA 4.381 4.381 4.194 0.187 RESID 28 (A): C 176.358 176.358 177.347 -0.989 RESID 28 (A): CA 55.582 55.582 54.740 0.842 RESID 28 (A): CB 20.921 20.921 19.345 1.576 RESID 28 (A): H 6.996 6.996 7.259 -0.263 RESID 29 (V): N 114.478 114.478 117.726 -3.248 RESID 29 (V): HA 4.707 4.707 4.357 0.350 RESID 29 (V): C 176.252 176.252 175.445 0.807 RESID 29 (V): CA 61.989 61.989 62.483 -0.494 RESID 29 (V): CB 31.600 31.600 31.670 -0.070 RESID 29 (V): H 7.868 7.868 7.737 0.131 RESID 30 (V): N 129.718 129.718 127.274 2.444 RESID 30 (V): HA 4.387 4.387 4.477 -0.090 RESID 30 (V): C 175.107 175.107 175.017 0.090 RESID 30 (V): CA 60.743 60.743 60.999 -0.256 RESID 30 (V): CB 35.258 35.258 35.352 -0.094 RESID 30 (V): H 9.556 9.556 8.364 1.192 RESID 31 (Q): N 129.372 129.372 128.738 0.634 RESID 31 (Q): HA 4.141 4.141 4.216 -0.075 RESID 31 (Q): C 176.413 176.413 176.187 0.226 RESID 31 (Q): CA 57.050 57.050 56.940 0.111 RESID 31 (Q): CB 27.051 27.051 28.712 -1.661 RESID 31 (Q): H 9.153 9.153 8.972 0.181 RESID 32 (T): N 119.775 119.775 117.952 1.823 RESID 32 (T): HA 4.392 4.392 4.671 -0.279 RESID 32 (T): C 174.102 174.102 174.666 -0.564 RESID 32 (T): CA 61.678 61.678 61.466 0.212 RESID 32 (T): CB 68.775 68.775 69.983 -1.208 RESID 32 (T): H 8.266 8.266 8.319 -0.053 RESID 33 (G): N 111.761 111.761 110.532 1.229 RESID 33 (G): C 170.586 170.586 172.517 -1.931 RESID 33 (G): CA 45.082 45.082 43.356 1.726 RESID 33 (G): H 7.997 7.997 7.448 0.549 RESID 34 (P): C 176.674 176.674 176.310 0.364 RESID 34 (P): CA 64.881 64.881 64.359 0.522 RESID 34 (P): CB 31.361 31.361 32.553 -1.192 RESID 35 (N): N 117.681 117.681 113.805 3.876 RESID 35 (N): HA 4.854 4.854 4.618 0.236 RESID 35 (N): C 173.262 173.262 172.850 0.412 RESID 35 (N): CA 52.123 52.123 53.040 -0.917 RESID 35 (N): CB 39.756 39.756 39.175 0.581 RESID 35 (N): H 8.649 8.649 8.118 0.531 RESID 36 (Q): N 119.276 119.276 117.201 2.075 RESID 36 (Q): HA 5.567 5.567 4.916 0.651 RESID 36 (Q): C 173.292 173.292 173.970 -0.678 RESID 36 (Q): CA 54.603 54.603 54.245 0.358 RESID 36 (Q): CB 33.874 33.874 30.406 3.468 RESID 36 (Q): H 6.953 6.953 7.476 -0.523 RESID 37 (Y): N 125.339 125.339 124.498 0.841 RESID 37 (Y): HA 5.064 5.064 4.590 0.474 RESID 37 (Y): C 174.321 174.321 175.323 -1.002 RESID 37 (Y): CA 56.472 56.472 56.740 -0.268 RESID 37 (Y): CB 40.696 40.696 39.928 0.768 RESID 37 (Y): H 8.898 8.898 8.441 0.457 RESID 38 (T): N 121.935 121.935 120.568 1.367 RESID 38 (T): HA 5.098 5.098 4.281 0.817 RESID 38 (T): C 172.253 172.253 173.673 -1.420 RESID 38 (T): CA 61.589 61.589 62.805 -1.216 RESID 38 (T): CB 69.764 69.764 68.777 0.987 RESID 38 (T): H 9.592 9.592 8.623 0.969 RESID 39 (V): N 126.189 126.189 127.646 -1.457 RESID 39 (V): HA 5.101 5.101 4.321 0.780 RESID 39 (V): C 174.612 174.612 174.625 -0.013 RESID 39 (V): CA 59.631 59.631 60.753 -1.122 RESID 39 (V): CB 34.071 34.071 33.346 0.725 RESID 39 (V): H 8.710 8.710 7.728 0.982 RESID 40 (Y): N 130.243 130.243 124.355 5.888 RESID 40 (Y): HA 4.641 4.641 5.215 -0.574 RESID 40 (Y): C 174.840 174.840 175.564 -0.724 RESID 40 (Y): CA 58.652 58.652 56.708 1.944 RESID 40 (Y): CB 36.840 36.840 41.648 -4.808 RESID 40 (Y): H 9.139 9.139 8.337 0.802 RESID 41 (V): N 124.415 124.415 121.880 2.535 RESID 41 (V): HA 5.340 5.340 4.619 0.721 RESID 41 (V): C 175.680 175.680 174.026 1.654 RESID 41 (V): CA 60.254 60.254 61.221 -0.967 RESID 41 (V): CB 34.862 34.862 35.758 -0.896 RESID 41 (V): H 8.686 8.686 9.609 -0.923 RESID 42 (L): N 129.148 129.148 128.023 1.125 RESID 42 (L): HA 5.146 5.146 5.048 0.098 RESID 42 (L): C 175.161 175.161 174.589 0.572 RESID 42 (L): CA 52.779 52.779 54.144 -1.365 RESID 42 (L): CB 45.639 45.639 46.596 -0.957 RESID 42 (L): H 9.694 9.694 8.560 1.134 RESID 43 (A): N 130.434 130.434 126.398 4.036 RESID 43 (A): HA 4.722 4.722 4.411 0.311 RESID 43 (A): C 173.292 173.292 175.086 -1.794 RESID 43 (A): CA 50.154 50.154 51.589 -1.435 RESID 43 (A): CB 20.130 20.130 20.641 -0.511 RESID 43 (A): H 8.679 8.679 8.355 0.324 RESID 44 (F): N 118.472 118.472 119.366 -0.894 RESID 44 (F): HA 5.209 5.209 5.024 0.185 RESID 44 (F): C 172.698 172.698 174.855 -2.157 RESID 44 (F): CA 54.125 54.125 55.289 -1.164 RESID 44 (F): CB 42.673 42.673 40.822 1.851 RESID 44 (F): H 7.756 7.756 7.004 0.752 RESID 45 (A): N 122.901 122.901 122.369 0.532 RESID 45 (A): HA 3.413 3.413 4.271 -0.858 RESID 45 (A): C 177.267 177.267 176.767 0.500 RESID 45 (A): CA 46.283 46.283 52.416 -6.133 RESID 45 (A): CB 15.780 15.780 18.587 -2.807 RESID 45 (A): H 9.739 9.739 8.734 1.005 RESID 46 (F): N 128.515 128.515 120.603 7.912 RESID 46 (F): HA 5.220 5.220 4.562 0.658 RESID 46 (F): C 173.387 173.387 175.552 -2.165 RESID 46 (F): CA 60.031 60.031 56.641 3.390 RESID 46 (F): CB 40.399 40.399 38.110 2.289 RESID 46 (F): H 7.994 7.994 8.302 -0.308 RESID 47 (G): N 113.741 113.741 113.201 0.540 RESID 47 (G): C 167.774 167.774 172.876 -5.102 RESID 47 (G): CA 45.235 45.235 45.006 0.229 RESID 47 (G): H 7.796 7.796 7.847 -0.051 RESID 48 (Y): N 119.637 119.637 120.719 -1.082 RESID 48 (Y): HA 5.338 5.338 4.858 0.480 RESID 48 (Y): C 175.042 175.042 173.872 1.170 RESID 48 (Y): CA 56.294 56.294 57.673 -1.379 RESID 48 (Y): CB 41.962 41.962 41.176 0.786 RESID 48 (Y): H 8.370 8.370 8.548 -0.178 RESID 49 (Q): N 121.776 121.776 121.841 -0.065 RESID 49 (Q): HA 4.817 4.817 4.889 -0.072 RESID 49 (Q): CA 52.334 52.334 54.059 -1.725 RESID 49 (Q): CB 33.874 33.874 29.122 4.752 RESID 49 (Q): H 9.163 9.163 8.326 0.837 RESID 50 (P): HA 4.742 4.742 4.653 0.089 RESID 50 (P): C 174.271 174.271 175.994 -1.723 RESID 50 (P): CA 62.790 62.790 62.725 0.065 RESID 50 (P): CB 34.665 34.665 32.393 2.272 RESID 51 (N): N 113.755 113.755 115.200 -1.445 RESID 51 (N): HA 5.080 5.080 5.012 0.068 RESID 51 (N): CA 50.999 50.999 51.679 -0.680 RESID 51 (N): CB 40.696 40.696 38.535 2.161 RESID 51 (N): H 8.229 8.229 8.426 -0.197 RESID 52 (P): HA 5.271 5.271 4.439 0.832 RESID 52 (P): C 176.525 176.525 175.921 0.604 RESID 52 (P): CA 63.591 63.591 62.958 0.633 RESID 52 (P): CB 34.907 34.907 30.574 4.333 RESID 53 (I): N 120.452 120.452 122.487 -2.035 RESID 53 (I): HA 4.066 4.066 4.285 -0.219 RESID 53 (I): C 174.236 174.236 175.122 -0.886 RESID 53 (I): CA 61.500 61.500 60.575 0.925 RESID 53 (I): CB 39.905 39.905 40.702 -0.797 RESID 53 (I): H 8.321 8.321 7.965 0.356 RESID 54 (E): N 129.279 129.279 124.188 5.091 RESID 54 (E): HA 5.467 5.467 5.034 0.433 RESID 54 (E): C 175.598 175.598 174.407 1.191 RESID 54 (E): CA 55.004 55.004 54.082 0.922 RESID 54 (E): CB 30.907 30.907 33.633 -2.726 RESID 54 (E): H 8.458 8.458 8.281 0.177 RESID 55 (V): N 115.767 115.767 119.912 -4.145 RESID 55 (V): HA 4.656 4.656 4.494 0.162 RESID 55 (V): C 172.453 172.453 173.037 -0.584 RESID 55 (V): CA 56.739 56.739 59.149 -2.410 RESID 55 (V): CB 33.972 33.972 35.466 -1.494 RESID 55 (V): H 8.492 8.492 8.130 0.362 RESID 56 (P): HA 4.667 4.667 4.830 -0.163 RESID 56 (P): C 177.445 177.445 176.915 0.530 RESID 56 (P): CA 61.678 61.678 62.227 -0.549 RESID 56 (P): CB 31.995 31.995 31.755 0.240 RESID 57 (Q): N 122.020 122.020 124.749 -2.729 RESID 57 (Q): HA 3.890 3.890 4.045 -0.155 RESID 57 (Q): C 176.735 176.735 176.668 0.067 RESID 57 (Q): CA 56.872 56.872 56.364 0.508 RESID 57 (Q): CB 27.842 27.842 28.755 -0.912 RESID 57 (Q): H 8.466 8.466 8.207 0.259 RESID 58 (G): N 112.805 112.805 111.233 1.572 RESID 58 (G): C 172.686 172.686 173.400 -0.714 RESID 58 (G): CA 46.372 46.372 45.016 1.357 RESID 58 (G): H 8.713 8.713 8.706 0.007 RESID 59 (A): N 122.839 122.839 124.855 -2.016 RESID 59 (A): HA 4.551 4.551 4.657 -0.106 RESID 59 (A): C 176.659 176.659 176.741 -0.082 RESID 59 (A): CA 50.732 50.732 50.686 0.046 RESID 59 (A): CB 20.724 20.724 21.091 -0.367 RESID 59 (A): H 6.982 6.982 7.444 -0.462 RESID 60 (E): N 123.390 123.390 119.393 3.997 RESID 60 (E): HA 4.307 4.307 4.271 0.036 RESID 60 (E): C 173.876 173.876 175.378 -1.502 RESID 60 (E): CA 56.828 56.828 57.270 -0.442 RESID 60 (E): CB 30.314 30.314 30.718 -0.404 RESID 60 (E): H 8.260 8.260 8.215 0.045 RESID 61 (I): N 130.883 130.883 121.189 9.694 RESID 61 (I): HA 4.822 4.822 4.538 0.284 RESID 61 (I): C 175.267 175.267 175.288 -0.021 RESID 61 (I): CA 57.423 57.423 59.029 -1.606 RESID 61 (I): CB 35.752 35.752 39.711 -3.959 RESID 61 (I): H 9.103 9.103 8.302 0.801 RESID 62 (V): N 127.879 127.879 121.945 5.934 RESID 62 (V): HA 4.348 4.348 5.125 -0.777 RESID 62 (V): C 175.598 175.598 175.710 -0.112 RESID 62 (V): CA 60.743 60.743 59.842 0.901 RESID 62 (V): CB 31.204 31.204 31.682 -0.478 RESID 62 (V): H 8.992 8.992 8.071 0.921 RESID 63 (F): N 125.354 125.354 128.669 -3.315 RESID 63 (F): HA 4.993 4.993 4.442 0.551 RESID 63 (F): C 175.507 175.507 175.205 0.302 RESID 63 (F): CA 57.807 57.807 59.337 -1.530 RESID 63 (F): CB 39.608 39.608 39.848 -0.240 RESID 63 (F): H 9.521 9.521 8.471 1.050 RESID 64 (K): N 123.471 123.471 122.241 1.230 RESID 64 (K): HA 5.093 5.093 5.174 -0.081 RESID 64 (K): C 175.877 175.877 175.274 0.603 RESID 64 (K): CA 54.381 54.381 55.468 -1.087 RESID 64 (K): CB 33.069 33.069 34.389 -1.320 RESID 64 (K): H 8.977 8.977 8.505 0.472 RESID 65 (I): N 125.792 125.792 125.020 0.772 RESID 65 (I): HA 5.803 5.803 5.497 0.306 RESID 65 (I): C 175.724 175.724 175.786 -0.062 RESID 65 (I): CA 59.764 59.764 60.134 -0.370 RESID 65 (I): CB 41.388 41.388 40.780 0.608 RESID 65 (I): H 9.390 9.390 8.303 1.087 RESID 66 (T): N 119.455 119.455 120.260 -0.805 RESID 66 (T): HA 4.583 4.583 4.590 -0.007 RESID 66 (T): C 170.978 170.978 172.372 -1.394 RESID 66 (T): CA 61.233 61.233 61.225 0.008 RESID 66 (T): CB 70.456 70.456 69.750 0.706 RESID 66 (T): H 8.176 8.176 8.336 -0.160 RESID 67 (S): N 115.523 115.523 121.484 -5.961 RESID 67 (S): HA 6.316 6.316 5.084 1.232 RESID 67 (S): C 174.516 174.516 172.706 1.810 RESID 67 (S): CA 51.222 51.222 54.693 -3.470 RESID 67 (S): CB 66.501 66.501 66.013 0.488 RESID 67 (S): H 7.190 7.190 8.258 -1.068 RESID 68 (P): HA 4.828 4.828 4.320 0.508 RESID 68 (P): C 174.360 174.360 175.755 -1.395 RESID 68 (P): CA 62.568 62.568 64.703 -2.135 RESID 68 (P): CB 32.489 32.489 32.053 0.436 RESID 69 (D): N 120.505 120.505 116.964 3.541 RESID 69 (D): HA 4.748 4.748 4.857 -0.109 RESID 69 (D): C 173.775 173.775 174.315 -0.540 RESID 69 (D): CA 55.449 55.449 54.191 1.258 RESID 69 (D): CB 41.981 41.981 42.535 -0.554 RESID 69 (D): H 8.594 8.594 8.228 0.366 RESID 70 (V): N 120.074 120.074 114.615 5.459 RESID 70 (V): HA 4.574 4.574 4.426 0.148 RESID 70 (V): C 174.866 174.866 173.876 0.990 RESID 70 (V): CA 59.231 59.231 60.191 -0.961 RESID 70 (V): CB 35.060 35.060 34.886 0.174 RESID 70 (V): H 10.855 10.855 7.568 3.287 RESID 71 (I): N 121.272 121.272 122.403 -1.131 RESID 71 (I): HA 4.438 4.438 4.193 0.245 RESID 71 (I): CA 62.434 62.434 61.459 0.975 RESID 71 (I): CB 38.521 38.521 39.061 -0.540 RESID 71 (I): H 7.670 7.670 8.388 -0.718 RESID 73 (G): C 172.580 172.580 173.063 -0.483 RESID 73 (G): CA 44.414 44.414 45.280 -0.866 RESID 74 (F): N 123.714 123.714 115.056 8.658 RESID 74 (F): HA 4.285 4.285 4.847 -0.562 RESID 74 (F): C 171.502 171.502 173.701 -2.199 RESID 74 (F): CA 58.697 58.697 56.125 2.572 RESID 74 (F): CB 40.795 40.795 40.818 -0.023 RESID 74 (F): H 8.712 8.712 7.288 1.424 RESID 75 (H): N 124.835 124.835 123.312 1.523 RESID 75 (H): HA 5.458 5.458 4.885 0.573 RESID 75 (H): C 172.817 172.817 173.722 -0.905 RESID 75 (H): CA 52.423 52.423 55.018 -2.595 RESID 75 (H): CB 29.523 29.523 30.657 -1.133 RESID 75 (H): H 7.786 7.786 8.405 -0.619 RESID 76 (V): N 124.569 124.569 126.831 -2.262 RESID 76 (V): HA 4.293 4.293 4.162 0.131 RESID 76 (V): C 175.843 175.843 175.090 0.753 RESID 76 (V): CA 60.699 60.699 59.618 1.081 RESID 76 (V): CB 30.368 30.368 34.038 -3.670 RESID 76 (V): H 6.558 6.558 8.271 -1.713 RESID 77 (E): N 132.091 132.091 125.995 6.096 RESID 77 (E): HA 3.889 3.889 4.163 -0.274 RESID 77 (E): C 176.941 176.941 177.766 -0.825 RESID 77 (E): CA 58.697 58.697 57.539 1.158 RESID 77 (E): CB 30.215 30.215 30.098 0.117 RESID 77 (E): H 8.977 8.977 8.419 0.558 RESID 78 (G): N 111.143 111.143 107.802 3.341 RESID 78 (G): C 174.152 174.152 174.140 0.012 RESID 78 (G): CA 45.260 45.260 45.969 -0.709 RESID 78 (G): H 8.052 8.052 8.877 -0.825 RESID 79 (T): N 109.705 109.705 115.452 -5.747 RESID 79 (T): HA 4.949 4.949 4.491 0.458 RESID 79 (T): C 173.397 173.397 173.129 0.268 RESID 79 (T): CA 60.076 60.076 60.972 -0.896 RESID 79 (T): CB 72.829 72.829 71.454 1.375 RESID 79 (T): H 7.810 7.810 7.560 0.250 RESID 80 (N): N 116.427 116.427 121.779 -5.352 RESID 80 (N): HA 4.920 4.920 4.769 0.151 RESID 80 (N): C 175.665 175.665 174.105 1.560 RESID 80 (N): CA 52.023 52.023 53.195 -1.172 RESID 80 (N): CB 37.532 37.532 37.419 0.113 RESID 80 (N): H 7.856 7.856 8.772 -0.916 RESID 81 (I): N 121.552 121.552 122.029 -0.477 RESID 81 (I): HA 3.797 3.797 3.796 0.001 RESID 81 (I): C 176.564 176.564 174.504 2.060 RESID 81 (I): CA 62.523 62.523 61.733 0.790 RESID 81 (I): CB 38.101 38.101 37.812 0.289 RESID 81 (I): H 8.493 8.493 7.544 0.949 RESID 82 (N): N 131.507 131.507 127.878 3.629 RESID 82 (N): HA 5.151 5.151 4.744 0.407 RESID 82 (N): C 173.025 173.025 174.061 -1.036 RESID 82 (N): CA 54.267 54.267 52.124 2.143 RESID 82 (N): CB 39.806 39.806 39.614 0.192 RESID 82 (N): H 8.911 8.911 8.482 0.429 RESID 83 (V): N 120.866 120.866 120.761 0.105 RESID 83 (V): HA 4.665 4.665 4.361 0.304 RESID 83 (V): C 173.954 173.954 173.984 -0.030 RESID 83 (V): CA 60.120 60.120 60.678 -0.559 RESID 83 (V): CB 35.653 35.653 32.632 3.021 RESID 83 (V): H 8.356 8.356 7.886 0.470 RESID 84 (E): N 125.997 125.997 125.698 0.299 RESID 84 (E): HA 4.587 4.587 4.331 0.256 RESID 84 (E): C 174.600 174.600 174.731 -0.131 RESID 84 (E): CA 56.027 56.027 56.128 -0.101 RESID 84 (E): CB 30.809 30.809 30.947 -0.138 RESID 84 (E): H 8.534 8.534 8.145 0.389 RESID 85 (V): N 125.888 125.888 124.244 1.644 RESID 85 (V): HA 4.049 4.049 4.263 -0.214 RESID 85 (V): C 173.256 173.256 175.243 -1.987 RESID 85 (V): CA 61.517 61.517 61.316 0.201 RESID 85 (V): CB 32.786 32.786 34.438 -1.652 RESID 85 (V): H 8.782 8.782 8.056 0.726 RESID 86 (L): N 128.745 128.745 124.825 3.920 RESID 86 (L): HA 4.801 4.801 4.433 0.368 RESID 86 (L): CA 51.934 51.934 53.993 -2.059 RESID 86 (L): CB 42.410 42.410 40.827 1.583 RESID 86 (L): H 9.131 9.131 8.265 0.866 RESID 87 (P): HA 4.664 4.664 4.184 0.480 RESID 87 (P): C 178.454 178.454 177.168 1.286 RESID 87 (P): CA 62.612 62.612 63.069 -0.457 RESID 87 (P): CB 31.205 31.205 32.066 -0.861 RESID 88 (G): N 112.804 112.804 109.056 3.748 RESID 88 (G): C 173.451 173.451 172.949 0.502 RESID 88 (G): CA 45.082 45.082 45.038 0.044 RESID 88 (G): H 9.103 9.103 8.484 0.619 RESID 89 (E): N 118.355 118.355 116.423 1.932 RESID 89 (E): HA 5.100 5.100 4.531 0.569 RESID 89 (E): C 176.719 176.719 174.430 2.289 RESID 89 (E): CA 54.247 54.247 54.867 -0.620 RESID 89 (E): CB 32.863 32.863 32.288 0.575 RESID 89 (E): H 7.764 7.764 7.415 0.349 RESID 90 (V): N 127.142 127.142 124.195 2.947 RESID 90 (V): HA 4.500 4.500 4.484 0.016 RESID 90 (V): C 176.838 176.838 174.983 1.855 RESID 90 (V): CA 61.856 61.856 62.331 -0.475 RESID 90 (V): CB 33.138 33.138 33.236 -0.098 RESID 90 (V): H 8.830 8.830 8.051 0.779 RESID 91 (S): N 127.859 127.859 123.685 4.174 RESID 91 (S): HA 4.924 4.924 4.713 0.211 RESID 91 (S): C 173.015 173.015 173.458 -0.443 RESID 91 (S): CA 58.118 58.118 57.939 0.179 RESID 91 (S): CB 63.931 63.931 64.563 -0.632 RESID 91 (S): H 9.710 9.710 8.494 1.216 RESID 92 (T): N 122.627 122.627 118.529 4.098 RESID 92 (T): HA 5.682 5.682 5.142 0.540 RESID 92 (T): C 174.480 174.480 173.323 1.157 RESID 92 (T): CA 61.856 61.856 61.836 0.020 RESID 92 (T): CB 70.160 70.160 70.306 -0.146 RESID 92 (T): H 8.864 8.864 8.334 0.530 RESID 93 (V): N 126.698 126.698 125.045 1.653 RESID 93 (V): HA 4.507 4.507 4.501 0.006 RESID 93 (V): C 173.002 173.002 174.200 -1.198 RESID 93 (V): CA 60.654 60.654 60.268 0.386 RESID 93 (V): CB 35.653 35.653 34.959 0.695 RESID 93 (V): H 8.806 8.806 8.220 0.586 RESID 94 (R): N 126.396 126.396 128.044 -1.648 RESID 94 (R): HA 5.890 5.890 5.450 0.440 RESID 94 (R): C 175.885 175.885 175.476 0.409 RESID 94 (R): CA 54.381 54.381 54.707 -0.326 RESID 94 (R): CB 32.588 32.588 30.000 2.588 RESID 94 (R): H 8.630 8.630 8.652 -0.022 RESID 95 (Y): N 126.390 126.390 126.196 0.194 RESID 95 (Y): HA 4.320 4.320 4.702 -0.382 RESID 95 (Y): C 172.683 172.683 173.730 -1.047 RESID 95 (Y): CA 59.586 59.586 58.093 1.493 RESID 95 (Y): CB 44.453 44.453 41.142 3.311 RESID 95 (Y): H 9.623 9.623 8.168 1.455 RESID 96 (T): N 121.396 121.396 120.150 1.246 RESID 96 (T): HA 4.684 4.684 4.594 0.090 RESID 96 (T): C 172.729 172.729 173.239 -0.510 RESID 96 (T): CA 61.322 61.322 60.202 1.120 RESID 96 (T): CB 70.160 70.160 70.204 -0.044 RESID 96 (T): H 6.742 6.742 7.759 -1.017 RESID 97 (F): N 126.539 126.539 126.857 -0.318 RESID 97 (F): HA 4.453 4.453 4.578 -0.125 RESID 97 (F): C 176.075 176.075 175.810 0.265 RESID 97 (F): CA 58.207 58.207 56.877 1.330 RESID 97 (F): CB 39.908 39.908 41.545 -1.637 RESID 97 (F): H 8.933 8.933 8.613 0.320 RESID 98 (K): N 123.417 123.417 118.543 4.874 RESID 98 (K): HA 4.393 4.393 4.444 -0.051 RESID 98 (K): C 175.939 175.939 175.767 0.172 RESID 98 (K): CA 56.783 56.783 56.380 0.403 RESID 98 (K): CB 32.984 32.984 33.885 -0.901 RESID 98 (K): H 8.604 8.604 8.822 -0.218 RESID 99 (R): N 118.424 118.424 119.552 -1.128 RESID 99 (R): HA 5.020 5.020 4.561 0.459 RESID 99 (R): C 174.332 174.332 173.209 1.123 RESID 99 (R): CA 52.601 52.601 53.608 -1.006 RESID 99 (R): CB 31.600 31.600 31.625 -0.025 RESID 99 (R): H 7.801 7.801 7.523 0.278 RESID 100 (P): HA 4.383 4.383 4.352 0.031 RESID 100 (P): C 175.190 175.190 176.086 -0.896 RESID 100 (P): CA 62.568 62.568 62.812 -0.244 RESID 100 (P): CB 32.588 32.588 32.064 0.524 RESID 101 (G): N 108.626 108.626 107.295 1.331 RESID 101 (G): C 171.375 171.375 172.442 -1.067 RESID 101 (G): CA 44.103 44.103 44.861 -0.758 RESID 101 (G): H 8.685 8.685 8.004 0.681 RESID 102 (E): N 119.327 119.327 123.317 -3.990 RESID 102 (E): HA 5.151 5.151 4.457 0.694 RESID 102 (E): C 176.066 176.066 175.321 0.745 RESID 102 (E): CA 55.404 55.404 55.209 0.195 RESID 102 (E): CB 31.204 31.204 30.619 0.585 RESID 102 (E): H 8.144 8.144 8.381 -0.237 RESID 103 (Y): N 125.807 125.807 120.800 5.007 RESID 103 (Y): HA 4.646 4.646 5.005 -0.359 RESID 103 (Y): C 174.711 174.711 173.949 0.762 RESID 103 (Y): CA 56.338 56.338 57.034 -0.696 RESID 103 (Y): CB 40.189 40.189 40.502 -0.312 RESID 103 (Y): H 9.687 9.687 7.854 1.833 RESID 104 (R): N 124.463 124.463 121.926 2.537 RESID 104 (R): HA 4.627 4.627 4.732 -0.105 RESID 104 (R): C 174.570 174.570 174.454 0.116 RESID 104 (R): CA 56.765 56.765 55.845 0.920 RESID 104 (R): CB 31.698 31.698 30.362 1.336 RESID 104 (R): H 8.902 8.902 8.812 0.090 RESID 105 (I): N 124.589 124.589 121.910 2.679 RESID 105 (I): HA 4.369 4.369 4.606 -0.237 RESID 105 (I): C 175.576 175.576 173.925 1.651 RESID 105 (I): CA 59.935 59.935 60.100 -0.165 RESID 105 (I): CB 39.811 39.811 41.963 -2.152 RESID 105 (I): H 8.289 8.289 7.885 0.404 RESID 106 (I): N 121.777 121.777 125.206 -3.429 RESID 106 (I): HA 5.038 5.038 4.459 0.579 RESID 106 (I): CA 59.223 59.223 60.617 -1.394 RESID 106 (I): CB 42.475 42.475 39.070 3.405 RESID 106 (I): H 8.765 8.765 8.564 0.201 RESID 109 (Q): HA 4.122 4.122 4.502 -0.380 RESID 109 (Q): C 175.724 175.724 175.874 -0.150 RESID 109 (Q): CA 56.472 56.472 54.821 1.651 RESID 109 (Q): CB 29.128 29.128 26.685 2.443 RESID 110 (Y): N 120.856 120.856 119.935 0.921 RESID 110 (Y): HA 4.489 4.489 4.028 0.461 RESID 110 (Y): CA 57.985 57.985 61.727 -3.742 RESID 110 (Y): CB 37.927 37.927 36.774 1.153 RESID 110 (Y): H 8.191 8.191 8.199 -0.008 RESID 111 (C): N 120.561 120.561 118.972 1.589 RESID 111 (C): HA 4.383 4.383 4.438 -0.055 RESID 111 (C): C 174.692 174.692 175.444 -0.752 RESID 111 (C): CA 58.617 58.617 60.470 -1.853 RESID 111 (C): CB 27.976 27.976 28.860 -0.884 RESID 111 (C): H 8.166 8.166 8.350 -0.184 RESID 112 (G): N 111.467 111.467 110.135 1.332 RESID 112 (G): C 173.900 173.900 174.893 -0.993 RESID 112 (G): CA 45.145 45.145 44.976 0.169 RESID 112 (G): H 8.239 8.239 7.560 0.679 RESID 113 (L): N 122.150 122.150 120.431 1.719 RESID 113 (L): HA 4.324 4.324 4.117 0.207 RESID 113 (L): C 178.068 178.068 177.078 0.990 RESID 113 (L): CA 55.718 55.718 56.017 -0.299 RESID 113 (L): CB 42.079 42.079 41.721 0.358 RESID 113 (L): H 8.179 8.179 8.069 0.110 RESID 114 (G): N 109.278 109.278 105.736 3.542 RESID 114 (G): C 174.142 174.142 173.931 0.211 RESID 114 (G): CA 45.349 45.349 45.311 0.038 RESID 114 (G): H 8.393 8.393 8.484 -0.091 RESID 117 (N): N 120.387 120.387 118.350 2.037 RESID 117 (N): HA 4.678 4.678 4.466 0.212 RESID 117 (N): C 174.422 174.422 174.883 -0.461 RESID 117 (N): CA 53.179 53.179 53.565 -0.386 RESID 117 (N): CB 39.015 39.015 38.825 0.190 RESID 117 (N): H 8.522 8.522 8.136 0.386 RESID 118 (M): N 120.526 120.526 117.335 3.191 RESID 118 (M): C 173.321 173.321 175.124 -1.803 RESID 118 (M): CA 55.360 55.360 53.936 1.424 RESID 118 (M): CB 34.467 34.467 36.106 -1.639 RESID 118 (M): H 7.981 7.981 8.008 -0.027 RESID 119 (F): N 119.704 119.704 119.782 -0.078 RESID 119 (F): HA 5.822 5.822 4.479 1.343 RESID 119 (F): C 174.894 174.894 176.221 -1.327 RESID 119 (F): CA 56.116 56.116 57.403 -1.287 RESID 119 (F): CB 42.377 42.377 39.764 2.613 RESID 119 (F): H 8.068 8.068 8.588 -0.520 RESID 120 (G): N 109.869 109.869 111.474 -1.605 RESID 120 (G): C 172.817 172.817 173.604 -0.787 RESID 120 (G): CA 44.281 44.281 45.488 -1.207 RESID 120 (G): H 8.984 8.984 8.558 0.426 RESID 121 (T): N 115.820 115.820 115.371 0.449 RESID 121 (T): HA 5.068 5.068 4.520 0.548 RESID 121 (T): C 173.062 173.062 173.330 -0.268 RESID 121 (T): CA 62.745 62.745 62.284 0.461 RESID 121 (T): CB 72.533 72.533 71.579 0.954 RESID 121 (T): H 8.123 8.123 8.393 -0.270 RESID 122 (I): N 127.420 127.420 126.952 0.468 RESID 122 (I): HA 4.835 4.835 4.399 0.436 RESID 122 (I): C 174.260 174.260 173.381 0.879 RESID 122 (I): CA 60.076 60.076 60.312 -0.236 RESID 122 (I): CB 40.399 40.399 42.986 -2.587 RESID 122 (I): H 9.152 9.152 8.643 0.509 RESID 123 (V): N 130.032 130.032 124.472 5.560 RESID 123 (V): HA 4.379 4.379 4.109 0.270 RESID 123 (V): C 174.012 174.012 174.081 -0.069 RESID 123 (V): CA 61.811 61.811 60.784 1.027 RESID 123 (V): CB 33.280 33.280 35.206 -1.926 RESID 123 (V): H 9.601 9.601 8.277 1.324 RESID 124 (V): N 128.765 128.765 126.171 2.594 RESID 124 (V): HA 4.699 4.699 4.481 0.218 RESID 124 (V): C 177.239 177.239 175.359 1.880 RESID 124 (V): CA 60.565 60.565 60.394 0.171 RESID 124 (V): CB 31.303 31.303 33.168 -1.865 RESID 124 (V): H 9.056 9.056 7.892 1.164 RESID 125 (K): N 129.953 129.953 126.793 3.160 RESID 125 (K): HA 4.341 4.341 4.576 -0.235 RESID 125 (K): C 175.317 175.317 176.124 -0.807 RESID 125 (K): CA 55.449 55.449 53.550 1.899 RESID 125 (K): CB 33.577 33.577 33.524 0.053 RESID 125 (K): H 8.854 8.854 8.509 0.345 N HA C CA CB H RESID 3 (I): 1.443 -0.161 0.545 0.240 0.356 0.119 RESID 4 (P): ----- -0.167 0.699 0.230 -0.398 ----- RESID 5 (A): 2.761 0.057 -0.120 -0.170 0.046 -0.238 RESID 6 (G): -0.761 ----- -1.344 -1.027 ----- -0.153 RESID 7 (K): 1.280 -0.142 0.682 0.784 -1.284 -0.098 RESID 8 (L): 4.123 0.346 1.360 -0.055 0.174 -0.331 RESID 9 (E): 0.562 -0.152 -0.145 0.663 -1.596 0.114 RESID 10 (R): -2.587 0.517 -0.438 -0.362 1.390 -0.312 RESID 11 (V): -2.467 -0.198 -1.201 -0.019 -0.072 0.117 RESID 12 (D): 8.295 -0.031 ----- -0.560 -0.147 0.223 RESID 13 (P): ----- ----- 0.321 0.633 -0.298 ----- RESID 14 (T): -5.898 0.234 1.306 -1.285 0.320 0.475 RESID 15 (T): -0.580 0.187 2.649 0.224 0.666 -0.323 RESID 16 (V): -0.716 0.381 0.261 -0.690 -0.658 -0.232 RESID 17 (R): 0.085 -0.161 -2.269 -0.716 0.071 -0.203 RESID 18 (Q): -1.634 0.056 0.071 -0.662 1.108 -0.284 RESID 19 (E): -0.607 0.086 0.122 -0.463 0.364 -0.010 RESID 20 (G): 0.974 ----- 1.800 -0.278 ----- 0.831 RESID 21 (P): ----- -0.398 0.417 0.516 -0.785 ----- RESID 22 (W): 1.680 -0.247 -1.951 2.714 0.504 0.731 RESID 23 (A): -1.103 -0.509 -0.774 1.355 -0.824 0.174 RESID 24 (D): -2.269 0.076 1.245 -1.609 -1.203 0.172 RESID 25 (P): ----- -0.054 -0.009 0.043 -0.083 ----- RESID 26 (A): -0.867 0.068 0.487 -0.227 -0.058 0.045 RESID 27 (Q): 1.572 0.403 -0.842 -1.298 0.541 0.185 RESID 28 (A): -0.484 0.187 -0.989 0.842 1.576 -0.263 RESID 29 (V): -3.248 0.350 0.807 -0.494 -0.070 0.131 RESID 30 (V): 2.444 -0.090 0.090 -0.256 -0.094 1.192 RESID 31 (Q): 0.634 -0.075 0.226 0.111 -1.661 0.181 RESID 32 (T): 1.823 -0.279 -0.564 0.212 -1.208 -0.053 RESID 33 (G): 1.229 ----- -1.931 1.726 ----- 0.549 RESID 34 (P): ----- ----- 0.364 0.522 -1.192 ----- RESID 35 (N): 3.876 0.236 0.412 -0.917 0.581 0.531 RESID 36 (Q): 2.075 0.651 -0.678 0.358 3.468 -0.523 RESID 37 (Y): 0.841 0.474 -1.002 -0.268 0.768 0.457 RESID 38 (T): 1.367 0.817 -1.420 -1.216 0.987 0.969 RESID 39 (V): -1.457 0.780 -0.013 -1.122 0.725 0.982 RESID 40 (Y): 5.888 -0.574 -0.724 1.944 -4.808 0.802 RESID 41 (V): 2.535 0.721 1.654 -0.967 -0.896 -0.923 RESID 42 (L): 1.125 0.098 0.572 -1.365 -0.957 1.134 RESID 43 (A): 4.036 0.311 -1.794 -1.435 -0.511 0.324 RESID 44 (F): -0.894 0.185 -2.157 -1.164 1.851 0.752 RESID 45 (A): 0.532 -0.858 0.500 -6.133 -2.807 1.005 RESID 46 (F): 7.912 0.658 -2.165 3.390 2.289 -0.308 RESID 47 (G): 0.540 ----- -5.102 0.229 ----- -0.051 RESID 48 (Y): -1.082 0.480 1.170 -1.379 0.786 -0.178 RESID 49 (Q): -0.065 -0.072 ----- -1.725 4.752 0.837 RESID 50 (P): ----- 0.089 -1.723 0.065 2.272 ----- RESID 51 (N): -1.445 0.068 ----- -0.680 2.161 -0.197 RESID 52 (P): ----- 0.832 0.604 0.633 4.333 ----- RESID 53 (I): -2.035 -0.219 -0.886 0.925 -0.797 0.356 RESID 54 (E): 5.091 0.433 1.191 0.922 -2.726 0.177 RESID 55 (V): -4.145 0.162 -0.584 -2.410 -1.494 0.362 RESID 56 (P): ----- -0.163 0.530 -0.549 0.240 ----- RESID 57 (Q): -2.729 -0.155 0.067 0.508 -0.912 0.259 RESID 58 (G): 1.572 ----- -0.714 1.357 ----- 0.007 RESID 59 (A): -2.016 -0.106 -0.082 0.046 -0.367 -0.462 RESID 60 (E): 3.997 0.036 -1.502 -0.442 -0.404 0.045 RESID 61 (I): 9.694 0.284 -0.021 -1.606 -3.959 0.801 RESID 62 (V): 5.934 -0.777 -0.112 0.901 -0.478 0.921 RESID 63 (F): -3.315 0.551 0.302 -1.530 -0.240 1.050 RESID 64 (K): 1.230 -0.081 0.603 -1.087 -1.320 0.472 RESID 65 (I): 0.772 0.306 -0.062 -0.370 0.608 1.087 RESID 66 (T): -0.805 -0.007 -1.394 0.008 0.706 -0.160 RESID 67 (S): -5.961 1.232 1.810 -3.470 0.488 -1.068 RESID 68 (P): ----- 0.508 -1.395 -2.135 0.436 ----- RESID 69 (D): 3.541 -0.109 -0.540 1.258 -0.554 0.366 RESID 70 (V): 5.459 0.148 0.990 -0.961 0.174 3.287 RESID 71 (I): -1.131 0.245 ----- 0.975 -0.540 -0.718 RESID 73 (G): ----- ----- -0.483 -0.866 ----- ----- RESID 74 (F): 8.658 -0.562 -2.199 2.572 -0.023 1.424 RESID 75 (H): 1.523 0.573 -0.905 -2.595 -1.133 -0.619 RESID 76 (V): -2.262 0.131 0.753 1.081 -3.670 -1.713 RESID 77 (E): 6.096 -0.274 -0.825 1.158 0.117 0.558 RESID 78 (G): 3.341 ----- 0.012 -0.709 ----- -0.825 RESID 79 (T): -5.747 0.458 0.268 -0.896 1.375 0.250 RESID 80 (N): -5.352 0.151 1.560 -1.172 0.113 -0.916 RESID 81 (I): -0.477 0.001 2.060 0.790 0.289 0.949 RESID 82 (N): 3.629 0.407 -1.036 2.143 0.192 0.429 RESID 83 (V): 0.105 0.304 -0.030 -0.559 3.021 0.470 RESID 84 (E): 0.299 0.256 -0.131 -0.101 -0.138 0.389 RESID 85 (V): 1.644 -0.214 -1.987 0.201 -1.652 0.726 RESID 86 (L): 3.920 0.368 ----- -2.059 1.583 0.866 RESID 87 (P): ----- 0.480 1.286 -0.457 -0.861 ----- RESID 88 (G): 3.748 ----- 0.502 0.044 ----- 0.619 RESID 89 (E): 1.932 0.569 2.289 -0.620 0.575 0.349 RESID 90 (V): 2.947 0.016 1.855 -0.475 -0.098 0.779 RESID 91 (S): 4.174 0.211 -0.443 0.179 -0.632 1.216 RESID 92 (T): 4.098 0.540 1.157 0.020 -0.146 0.530 RESID 93 (V): 1.653 0.006 -1.198 0.386 0.695 0.586 RESID 94 (R): -1.648 0.440 0.409 -0.326 2.588 -0.022 RESID 95 (Y): 0.194 -0.382 -1.047 1.493 3.311 1.455 RESID 96 (T): 1.246 0.090 -0.510 1.120 -0.044 -1.017 RESID 97 (F): -0.318 -0.125 0.265 1.330 -1.637 0.320 RESID 98 (K): 4.874 -0.051 0.172 0.403 -0.901 -0.218 RESID 99 (R): -1.128 0.459 1.123 -1.006 -0.025 0.278 RESID 100 (P): ----- 0.031 -0.896 -0.244 0.524 ----- RESID 101 (G): 1.331 ----- -1.067 -0.758 ----- 0.681 RESID 102 (E): -3.990 0.694 0.745 0.195 0.585 -0.237 RESID 103 (Y): 5.007 -0.359 0.762 -0.696 -0.312 1.833 RESID 104 (R): 2.537 -0.105 0.116 0.920 1.336 0.090 RESID 105 (I): 2.679 -0.237 1.651 -0.165 -2.152 0.404 RESID 106 (I): -3.429 0.579 ----- -1.394 3.405 0.201 RESID 109 (Q): ----- -0.380 -0.150 1.651 2.443 ----- RESID 110 (Y): 0.921 0.461 ----- -3.742 1.153 -0.008 RESID 111 (C): 1.589 -0.055 -0.752 -1.853 -0.884 -0.184 RESID 112 (G): 1.332 ----- -0.993 0.169 ----- 0.679 RESID 113 (L): 1.719 0.207 0.990 -0.299 0.358 0.110 RESID 114 (G): 3.542 ----- 0.211 0.038 ----- -0.091 RESID 117 (N): 2.037 0.212 -0.461 -0.386 0.190 0.386 RESID 118 (M): 3.191 ----- -1.803 1.424 -1.639 -0.027 RESID 119 (F): -0.078 1.343 -1.327 -1.287 2.613 -0.520 RESID 120 (G): -1.605 ----- -0.787 -1.207 ----- 0.426 RESID 121 (T): 0.449 0.548 -0.268 0.461 0.954 -0.270 RESID 122 (I): 0.468 0.436 0.879 -0.236 -2.587 0.509 RESID 123 (V): 5.560 0.270 -0.069 1.027 -1.926 1.324 RESID 124 (V): 2.594 0.218 1.880 0.171 -1.865 1.164 RESID 125 (K): 3.160 -0.235 -0.807 1.899 0.053 0.345 DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 126 Average Difference: -1.218 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 126 Average Difference: -0.157 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 112 Average Difference: 0.096 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 119 Average Difference: 0.196 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 107 Average Difference: -0.056 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 126 Average Difference: -0.258 +/- 0.724 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 118.572 7.565 RESID 2 (V): HA 4.026 4.026 3.835 0.191 RESID 2 (V): C 176.484 176.484 174.640 1.844 RESID 2 (V): CA 62.568 62.568 62.864 -0.296 RESID 2 (V): CB 32.391 32.391 31.240 1.151 RESID 2 (V): H 8.035 8.035 7.876 0.159 RESID 3 (I): N 124.059 124.059 118.675 5.384 RESID 3 (I): HA 4.495 4.495 4.750 -0.255 RESID 3 (I): C 174.606 174.606 175.368 -0.762 RESID 3 (I): CA 58.385 58.385 58.855 -0.470 RESID 3 (I): CB 38.521 38.521 37.279 1.242 RESID 3 (I): H 7.856 7.856 7.905 -0.049 RESID 4 (P): HA 4.373 4.373 4.749 -0.376 RESID 4 (P): C 176.585 176.585 176.151 0.434 RESID 4 (P): CA 63.190 63.190 62.371 0.819 RESID 4 (P): CB 31.964 31.964 33.016 -1.052 RESID 5 (A): N 125.371 125.371 121.282 4.089 RESID 5 (A): HA 4.287 4.287 4.522 -0.235 RESID 5 (A): C 178.454 178.454 176.103 2.351 RESID 5 (A): CA 52.735 52.735 52.113 0.622 RESID 5 (A): CB 19.043 19.043 19.539 -0.496 RESID 5 (A): H 8.458 8.458 8.613 -0.155 RESID 6 (G): N 108.626 108.626 107.903 0.723 RESID 6 (G): C 173.996 173.996 172.982 1.014 RESID 6 (G): CA 45.171 45.171 45.565 -0.394 RESID 6 (G): H 8.378 8.378 7.638 0.740 RESID 7 (K): N 121.320 121.320 118.685 2.635 RESID 7 (K): HA 4.329 4.329 4.057 0.272 RESID 7 (K): C 176.362 176.362 176.659 -0.297 RESID 7 (K): CA 56.116 56.116 56.944 -0.827 RESID 7 (K): CB 32.984 32.984 32.645 0.339 RESID 7 (K): H 7.976 7.976 8.209 -0.233 RESID 8 (L): N 124.548 124.548 118.746 5.802 RESID 8 (L): HA 4.391 4.391 4.370 0.021 RESID 8 (L): C 176.772 176.772 176.029 0.743 RESID 8 (L): CA 55.182 55.182 55.247 -0.065 RESID 8 (L): CB 42.475 42.475 42.495 -0.020 RESID 8 (L): H 8.283 8.283 8.265 0.018 RESID 9 (E): N 124.888 124.888 118.483 6.405 RESID 9 (E): HA 4.390 4.390 4.465 -0.075 RESID 9 (E): C 174.919 174.919 175.544 -0.625 RESID 9 (E): CA 56.472 56.472 55.507 0.965 RESID 9 (E): CB 30.611 30.611 31.095 -0.484 RESID 9 (E): H 8.679 8.679 8.638 0.041 RESID 10 (R): N 123.557 123.557 123.361 0.196 RESID 10 (R): HA 4.972 4.972 4.659 0.313 RESID 10 (R): C 175.727 175.727 176.129 -0.402 RESID 10 (R): CA 55.085 55.085 55.933 -0.848 RESID 10 (R): CB 32.545 32.545 31.847 0.698 RESID 10 (R): H 8.248 8.248 8.571 -0.323 RESID 11 (V): N 118.077 118.077 113.993 4.084 RESID 11 (V): HA 4.380 4.380 4.475 -0.095 RESID 11 (V): C 173.297 173.297 173.843 -0.546 RESID 11 (V): CA 59.586 59.586 60.244 -0.658 RESID 11 (V): CB 34.763 34.763 35.069 -0.306 RESID 11 (V): H 8.039 8.039 7.966 0.073 RESID 12 (D): N 123.786 123.786 117.322 6.464 RESID 12 (D): HA 4.951 4.951 5.096 -0.145 RESID 12 (D): CA 50.599 50.599 51.791 -1.192 RESID 12 (D): CB 41.388 41.388 44.199 -2.811 RESID 12 (D): H 8.313 8.313 8.263 0.050 RESID 13 (P): C 177.705 177.705 178.137 -0.432 RESID 13 (P): CA 64.739 64.739 64.464 0.275 RESID 13 (P): CB 31.622 31.622 32.004 -0.382 RESID 14 (T): N 109.188 109.188 115.108 -5.920 RESID 14 (T): HA 4.252 4.252 4.025 0.227 RESID 14 (T): C 176.733 176.733 175.271 1.462 RESID 14 (T): CA 63.996 63.996 66.144 -2.148 RESID 14 (T): CB 69.270 69.270 68.637 0.633 RESID 14 (T): H 8.413 8.413 8.226 0.187 RESID 15 (T): N 108.904 108.904 108.734 0.170 RESID 15 (T): HA 4.733 4.733 4.545 0.188 RESID 15 (T): C 177.174 177.174 174.790 2.384 RESID 15 (T): CA 61.589 61.589 61.226 0.363 RESID 15 (T): CB 70.654 70.654 69.503 1.151 RESID 15 (T): H 7.413 7.413 7.740 -0.327 RESID 16 (V): N 122.387 122.387 123.620 -1.233 RESID 16 (V): HA 4.198 4.198 3.828 0.370 RESID 16 (V): C 175.683 175.683 175.477 0.206 RESID 16 (V): CA 64.452 64.452 65.202 -0.750 RESID 16 (V): CB 31.501 31.501 31.928 -0.427 RESID 16 (V): H 7.143 7.143 7.509 -0.366 RESID 17 (R): N 115.917 115.917 113.660 2.257 RESID 17 (R): HA 4.271 4.271 4.397 -0.126 RESID 17 (R): C 175.861 175.861 177.609 -1.748 RESID 17 (R): CA 57.050 57.050 58.055 -1.005 RESID 17 (R): CB 30.026 30.026 29.632 0.394 RESID 17 (R): H 8.227 8.227 8.480 -0.253 RESID 18 (Q): N 117.044 117.044 117.652 -0.608 RESID 18 (Q): HA 4.399 4.399 4.459 -0.060 RESID 18 (Q): C 175.506 175.506 176.050 -0.544 RESID 18 (Q): CA 57.139 57.139 56.752 0.387 RESID 18 (Q): CB 30.809 30.809 30.083 0.726 RESID 18 (Q): H 7.765 7.765 7.434 0.331 RESID 19 (E): N 118.659 118.659 119.598 -0.939 RESID 19 (E): HA 4.559 4.559 4.483 0.076 RESID 19 (E): C 175.081 175.081 175.073 0.008 RESID 19 (E): CA 55.182 55.182 55.831 -0.649 RESID 19 (E): CB 32.391 32.391 32.026 0.365 RESID 19 (E): H 8.070 8.070 8.140 -0.070 RESID 20 (G): N 113.694 113.694 112.900 0.794 RESID 20 (G): C 174.150 174.150 172.386 1.764 RESID 20 (G): CA 44.548 44.548 44.770 -0.222 RESID 20 (G): H 8.933 8.933 8.171 0.762 RESID 21 (P): HA 3.673 3.673 4.134 -0.461 RESID 21 (P): C 176.703 176.703 176.424 0.279 RESID 21 (P): CA 64.881 64.881 64.382 0.499 RESID 21 (P): CB 30.037 30.037 30.985 -0.948 RESID 22 (W): N 117.898 117.898 115.589 2.309 RESID 22 (W): HA 4.315 4.315 4.678 -0.363 RESID 22 (W): C 174.965 174.965 176.688 -1.723 RESID 22 (W): CA 60.521 60.521 57.900 2.621 RESID 22 (W): CB 29.271 29.271 28.838 0.433 RESID 22 (W): H 8.759 8.759 8.136 0.623 RESID 23 (A): N 120.887 120.887 121.952 -1.065 RESID 23 (A): HA 3.924 3.924 4.504 -0.580 RESID 23 (A): C 177.520 177.520 178.248 -0.728 RESID 23 (A): CA 54.781 54.781 53.280 1.501 RESID 23 (A): CB 18.548 18.548 19.625 -1.077 RESID 23 (A): H 7.232 7.232 7.202 0.030 RESID 24 (D): N 115.176 115.176 117.824 -2.648 RESID 24 (D): HA 5.186 5.186 5.115 0.071 RESID 24 (D): C 176.860 176.860 175.901 0.959 RESID 24 (D): CA 49.620 49.620 51.474 -1.855 RESID 24 (D): CB 41.487 41.487 42.347 -0.860 RESID 24 (D): H 7.718 7.718 7.570 0.148 RESID 25 (P): HA 4.299 4.299 4.380 -0.081 RESID 25 (P): C 177.445 177.445 177.580 -0.135 RESID 25 (P): CA 64.481 64.481 64.777 -0.296 RESID 25 (P): CB 31.896 31.896 31.973 -0.076 RESID 26 (A): N 120.150 120.150 120.930 -0.780 RESID 26 (A): HA 4.305 4.305 4.272 0.033 RESID 26 (A): C 179.061 179.061 178.465 0.596 RESID 26 (A): CA 53.847 53.847 53.956 -0.109 RESID 26 (A): CB 18.252 18.252 18.162 0.090 RESID 26 (A): H 8.158 8.158 8.000 0.158 RESID 27 (Q): N 117.617 117.617 116.809 0.808 RESID 27 (Q): HA 4.695 4.695 4.284 0.411 RESID 27 (Q): C 175.309 175.309 176.379 -1.070 RESID 27 (Q): CA 54.258 54.258 55.198 -0.940 RESID 27 (Q): CB 28.732 28.732 28.252 0.480 RESID 27 (Q): H 7.732 7.732 7.486 0.246 RESID 28 (A): N 122.069 122.069 123.691 -1.622 RESID 28 (A): HA 4.381 4.381 4.204 0.177 RESID 28 (A): C 176.358 176.358 177.563 -1.205 RESID 28 (A): CA 55.582 55.582 54.699 0.883 RESID 28 (A): CB 20.921 20.921 19.239 1.682 RESID 28 (A): H 6.996 6.996 7.428 -0.432 RESID 29 (V): N 114.478 114.478 118.388 -3.910 RESID 29 (V): HA 4.707 4.707 3.925 0.782 RESID 29 (V): C 176.252 176.252 175.235 1.017 RESID 29 (V): CA 61.989 61.989 62.427 -0.438 RESID 29 (V): CB 31.600 31.600 31.539 0.061 RESID 29 (V): H 7.868 7.868 8.068 -0.200 RESID 30 (V): N 129.718 129.718 123.214 6.504 RESID 30 (V): HA 4.387 4.387 4.607 -0.220 RESID 30 (V): C 175.107 175.107 175.011 0.096 RESID 30 (V): CA 60.743 60.743 60.050 0.693 RESID 30 (V): CB 35.258 35.258 35.977 -0.720 RESID 30 (V): H 9.556 9.556 7.938 1.618 RESID 31 (Q): N 129.372 129.372 126.882 2.490 RESID 31 (Q): HA 4.141 4.141 4.324 -0.183 RESID 31 (Q): C 176.413 176.413 175.660 0.753 RESID 31 (Q): CA 57.050 57.050 56.085 0.965 RESID 31 (Q): CB 27.051 27.051 27.481 -0.430 RESID 31 (Q): H 9.153 9.153 8.836 0.317 RESID 32 (T): N 119.775 119.775 118.855 0.920 RESID 32 (T): HA 4.392 4.392 4.386 0.006 RESID 32 (T): C 174.102 174.102 174.674 -0.572 RESID 32 (T): CA 61.678 61.678 61.972 -0.294 RESID 32 (T): CB 68.775 68.775 69.668 -0.893 RESID 32 (T): H 8.266 8.266 8.193 0.073 RESID 33 (G): N 111.761 111.761 109.322 2.439 RESID 33 (G): C 170.586 170.586 172.687 -2.101 RESID 33 (G): CA 45.082 45.082 43.311 1.771 RESID 33 (G): H 7.997 7.997 7.485 0.512 RESID 34 (P): C 176.674 176.674 176.244 0.430 RESID 34 (P): CA 64.881 64.881 64.216 0.665 RESID 34 (P): CB 31.361 31.361 32.539 -1.178 RESID 35 (N): N 117.681 117.681 113.669 4.012 RESID 35 (N): HA 4.854 4.854 4.673 0.181 RESID 35 (N): C 173.262 173.262 172.890 0.372 RESID 35 (N): CA 52.123 52.123 52.780 -0.657 RESID 35 (N): CB 39.756 39.756 39.156 0.600 RESID 35 (N): H 8.649 8.649 8.169 0.480 RESID 36 (Q): N 119.276 119.276 117.101 2.175 RESID 36 (Q): HA 5.567 5.567 4.856 0.711 RESID 36 (Q): C 173.292 173.292 173.979 -0.687 RESID 36 (Q): CA 54.603 54.603 54.189 0.414 RESID 36 (Q): CB 33.874 33.874 30.411 3.463 RESID 36 (Q): H 6.953 6.953 7.494 -0.541 RESID 37 (Y): N 125.339 125.339 124.707 0.632 RESID 37 (Y): HA 5.064 5.064 5.083 -0.019 RESID 37 (Y): C 174.321 174.321 176.046 -1.725 RESID 37 (Y): CA 56.472 56.472 56.212 0.260 RESID 37 (Y): CB 40.696 40.696 39.975 0.721 RESID 37 (Y): H 8.898 8.898 8.565 0.333 RESID 38 (T): N 121.935 121.935 121.345 0.590 RESID 38 (T): HA 5.098 5.098 4.543 0.555 RESID 38 (T): C 172.253 172.253 173.957 -1.704 RESID 38 (T): CA 61.589 61.589 62.433 -0.844 RESID 38 (T): CB 69.764 69.764 68.392 1.372 RESID 38 (T): H 9.592 9.592 8.956 0.636 RESID 39 (V): N 126.189 126.189 127.760 -1.571 RESID 39 (V): HA 5.101 5.101 4.166 0.935 RESID 39 (V): C 174.612 174.612 174.496 0.116 RESID 39 (V): CA 59.631 59.631 61.364 -1.733 RESID 39 (V): CB 34.071 34.071 32.547 1.524 RESID 39 (V): H 8.710 8.710 7.892 0.818 RESID 40 (Y): N 130.243 130.243 123.719 6.524 RESID 40 (Y): HA 4.641 4.641 5.067 -0.426 RESID 40 (Y): C 174.840 174.840 175.895 -1.055 RESID 40 (Y): CA 58.652 58.652 57.140 1.512 RESID 40 (Y): CB 36.840 36.840 40.561 -3.721 RESID 40 (Y): H 9.139 9.139 8.532 0.607 RESID 41 (V): N 124.415 124.415 125.537 -1.122 RESID 41 (V): HA 5.340 5.340 4.608 0.732 RESID 41 (V): C 175.680 175.680 174.454 1.226 RESID 41 (V): CA 60.254 60.254 61.591 -1.337 RESID 41 (V): CB 34.862 34.862 34.577 0.285 RESID 41 (V): H 8.686 8.686 9.425 -0.739 RESID 42 (L): N 129.148 129.148 130.532 -1.384 RESID 42 (L): HA 5.146 5.146 5.021 0.125 RESID 42 (L): C 175.161 175.161 174.892 0.269 RESID 42 (L): CA 52.779 52.779 53.431 -0.652 RESID 42 (L): CB 45.639 45.639 45.060 0.579 RESID 42 (L): H 9.694 9.694 8.771 0.923 RESID 43 (A): N 130.434 130.434 127.104 3.330 RESID 43 (A): HA 4.722 4.722 4.171 0.551 RESID 43 (A): C 173.292 173.292 174.423 -1.131 RESID 43 (A): CA 50.154 50.154 51.621 -1.467 RESID 43 (A): CB 20.130 20.130 21.491 -1.361 RESID 43 (A): H 8.679 8.679 8.042 0.637 RESID 44 (F): N 118.472 118.472 117.044 1.428 RESID 44 (F): HA 5.209 5.209 4.495 0.714 RESID 44 (F): C 172.698 172.698 173.642 -0.944 RESID 44 (F): CA 54.125 54.125 55.311 -1.186 RESID 44 (F): CB 42.673 42.673 40.391 2.282 RESID 44 (F): H 7.756 7.756 7.271 0.485 RESID 45 (A): N 122.901 122.901 121.938 0.963 RESID 45 (A): HA 3.413 3.413 4.215 -0.802 RESID 45 (A): C 177.267 177.267 176.748 0.519 RESID 45 (A): CA 46.283 46.283 52.112 -5.829 RESID 45 (A): CB 15.780 15.780 18.990 -3.210 RESID 45 (A): H 9.739 9.739 8.162 1.577 RESID 46 (F): N 128.515 128.515 117.175 11.340 RESID 46 (F): HA 5.220 5.220 4.726 0.494 RESID 46 (F): C 173.387 173.387 174.900 -1.513 RESID 46 (F): CA 60.031 60.031 55.807 4.224 RESID 46 (F): CB 40.399 40.399 38.612 1.787 RESID 46 (F): H 7.994 7.994 7.133 0.861 RESID 47 (G): N 113.741 113.741 110.979 2.762 RESID 47 (G): C 167.774 167.774 172.478 -4.704 RESID 47 (G): CA 45.235 45.235 44.371 0.864 RESID 47 (G): H 7.796 7.796 8.028 -0.232 RESID 48 (Y): N 119.637 119.637 120.389 -0.752 RESID 48 (Y): HA 5.338 5.338 4.794 0.544 RESID 48 (Y): C 175.042 175.042 174.862 0.180 RESID 48 (Y): CA 56.294 56.294 58.023 -1.729 RESID 48 (Y): CB 41.962 41.962 40.827 1.135 RESID 48 (Y): H 8.370 8.370 8.573 -0.203 RESID 49 (Q): N 121.776 121.776 124.447 -2.671 RESID 49 (Q): HA 4.817 4.817 4.893 -0.076 RESID 49 (Q): CA 52.334 52.334 53.082 -0.748 RESID 49 (Q): CB 33.874 33.874 30.589 3.285 RESID 49 (Q): H 9.163 9.163 8.406 0.757 RESID 50 (P): HA 4.742 4.742 4.607 0.135 RESID 50 (P): C 174.271 174.271 175.902 -1.631 RESID 50 (P): CA 62.790 62.790 62.865 -0.075 RESID 50 (P): CB 34.665 34.665 32.307 2.358 RESID 51 (N): N 113.755 113.755 115.618 -1.863 RESID 51 (N): HA 5.080 5.080 4.983 0.097 RESID 51 (N): CA 50.999 50.999 51.821 -0.822 RESID 51 (N): CB 40.696 40.696 38.480 2.216 RESID 51 (N): H 8.229 8.229 8.439 -0.210 RESID 52 (P): HA 5.271 5.271 4.465 0.806 RESID 52 (P): C 176.525 176.525 175.763 0.762 RESID 52 (P): CA 63.591 63.591 62.899 0.692 RESID 52 (P): CB 34.907 34.907 30.146 4.761 RESID 53 (I): N 120.452 120.452 124.395 -3.943 RESID 53 (I): HA 4.066 4.066 4.313 -0.247 RESID 53 (I): C 174.236 174.236 174.458 -0.222 RESID 53 (I): CA 61.500 61.500 60.608 0.892 RESID 53 (I): CB 39.905 39.905 39.702 0.203 RESID 53 (I): H 8.321 8.321 8.256 0.065 RESID 54 (E): N 129.279 129.279 128.470 0.809 RESID 54 (E): HA 5.467 5.467 4.604 0.863 RESID 54 (E): C 175.598 175.598 175.037 0.561 RESID 54 (E): CA 55.004 55.004 55.062 -0.058 RESID 54 (E): CB 30.907 30.907 32.406 -1.499 RESID 54 (E): H 8.458 8.458 8.513 -0.055 RESID 55 (V): N 115.767 115.767 124.169 -8.402 RESID 55 (V): HA 4.656 4.656 4.531 0.125 RESID 55 (V): C 172.453 172.453 173.247 -0.794 RESID 55 (V): CA 56.739 56.739 58.142 -1.403 RESID 55 (V): CB 33.972 33.972 34.619 -0.647 RESID 55 (V): H 8.492 8.492 8.170 0.322 RESID 56 (P): HA 4.667 4.667 4.733 -0.066 RESID 56 (P): C 177.445 177.445 176.832 0.613 RESID 56 (P): CA 61.678 61.678 62.246 -0.568 RESID 56 (P): CB 31.995 31.995 32.028 -0.033 RESID 57 (Q): N 122.020 122.020 124.235 -2.215 RESID 57 (Q): HA 3.890 3.890 4.096 -0.206 RESID 57 (Q): C 176.735 176.735 176.600 0.135 RESID 57 (Q): CA 56.872 56.872 56.059 0.812 RESID 57 (Q): CB 27.842 27.842 28.933 -1.091 RESID 57 (Q): H 8.466 8.466 8.261 0.205 RESID 58 (G): N 112.805 112.805 111.416 1.389 RESID 58 (G): C 172.686 172.686 173.400 -0.714 RESID 58 (G): CA 46.372 46.372 45.029 1.343 RESID 58 (G): H 8.713 8.713 8.739 -0.026 RESID 59 (A): N 122.839 122.839 125.243 -2.404 RESID 59 (A): HA 4.551 4.551 4.522 0.029 RESID 59 (A): C 176.659 176.659 175.944 0.715 RESID 59 (A): CA 50.732 50.732 51.028 -0.296 RESID 59 (A): CB 20.724 20.724 21.239 -0.515 RESID 59 (A): H 6.982 6.982 7.403 -0.421 RESID 60 (E): N 123.390 123.390 118.927 4.463 RESID 60 (E): HA 4.307 4.307 4.313 -0.006 RESID 60 (E): C 173.876 173.876 175.567 -1.691 RESID 60 (E): CA 56.828 56.828 56.388 0.440 RESID 60 (E): CB 30.314 30.314 30.892 -0.578 RESID 60 (E): H 8.260 8.260 8.096 0.164 RESID 61 (I): N 130.883 130.883 122.577 8.306 RESID 61 (I): HA 4.822 4.822 4.617 0.205 RESID 61 (I): C 175.267 175.267 175.211 0.056 RESID 61 (I): CA 57.423 57.423 59.088 -1.665 RESID 61 (I): CB 35.752 35.752 39.327 -3.575 RESID 61 (I): H 9.103 9.103 8.474 0.629 RESID 62 (V): N 127.879 127.879 127.862 0.017 RESID 62 (V): HA 4.348 4.348 4.784 -0.436 RESID 62 (V): C 175.598 175.598 175.696 -0.098 RESID 62 (V): CA 60.743 60.743 61.169 -0.426 RESID 62 (V): CB 31.204 31.204 31.541 -0.337 RESID 62 (V): H 8.992 8.992 8.761 0.231 RESID 63 (F): N 125.354 125.354 128.718 -3.364 RESID 63 (F): HA 4.993 4.993 4.373 0.620 RESID 63 (F): C 175.507 175.507 174.672 0.835 RESID 63 (F): CA 57.807 57.807 59.229 -1.422 RESID 63 (F): CB 39.608 39.608 39.576 0.032 RESID 63 (F): H 9.521 9.521 8.512 1.009 RESID 64 (K): N 123.471 123.471 122.538 0.933 RESID 64 (K): HA 5.093 5.093 5.421 -0.328 RESID 64 (K): C 175.877 175.877 175.901 -0.024 RESID 64 (K): CA 54.381 54.381 55.336 -0.955 RESID 64 (K): CB 33.069 33.069 33.797 -0.728 RESID 64 (K): H 8.977 8.977 8.501 0.476 RESID 65 (I): N 125.792 125.792 125.713 0.079 RESID 65 (I): HA 5.803 5.803 5.249 0.554 RESID 65 (I): C 175.724 175.724 175.314 0.410 RESID 65 (I): CA 59.764 59.764 60.365 -0.601 RESID 65 (I): CB 41.388 41.388 40.998 0.390 RESID 65 (I): H 9.390 9.390 8.779 0.611 RESID 66 (T): N 119.455 119.455 117.646 1.809 RESID 66 (T): HA 4.583 4.583 4.657 -0.074 RESID 66 (T): C 170.978 170.978 172.496 -1.518 RESID 66 (T): CA 61.233 61.233 61.326 -0.093 RESID 66 (T): CB 70.456 70.456 69.540 0.916 RESID 66 (T): H 8.176 8.176 8.173 0.003 RESID 67 (S): N 115.523 115.523 121.158 -5.635 RESID 67 (S): HA 6.316 6.316 5.324 0.992 RESID 67 (S): C 174.516 174.516 172.925 1.591 RESID 67 (S): CA 51.222 51.222 55.414 -4.192 RESID 67 (S): CB 66.501 66.501 65.272 1.229 RESID 67 (S): H 7.190 7.190 8.437 -1.247 RESID 68 (P): HA 4.828 4.828 4.411 0.417 RESID 68 (P): C 174.360 174.360 175.920 -1.560 RESID 68 (P): CA 62.568 62.568 65.019 -2.451 RESID 68 (P): CB 32.489 32.489 32.283 0.206 RESID 69 (D): N 120.505 120.505 116.493 4.012 RESID 69 (D): HA 4.748 4.748 4.879 -0.131 RESID 69 (D): C 173.775 173.775 174.553 -0.778 RESID 69 (D): CA 55.449 55.449 53.819 1.630 RESID 69 (D): CB 41.981 41.981 41.234 0.746 RESID 69 (D): H 8.594 8.594 8.469 0.126 RESID 70 (V): N 120.074 120.074 116.028 4.046 RESID 70 (V): HA 4.574 4.574 4.378 0.196 RESID 70 (V): C 174.866 174.866 174.623 0.243 RESID 70 (V): CA 59.231 59.231 60.159 -0.928 RESID 70 (V): CB 35.060 35.060 34.791 0.269 RESID 70 (V): H 10.855 10.855 7.787 3.068 RESID 71 (I): N 121.272 121.272 126.092 -4.820 RESID 71 (I): HA 4.438 4.438 4.399 0.039 RESID 71 (I): CA 62.434 62.434 60.578 1.856 RESID 71 (I): CB 38.521 38.521 37.972 0.549 RESID 71 (I): H 7.670 7.670 8.663 -0.993 RESID 73 (G): C 172.580 172.580 171.776 0.804 RESID 73 (G): CA 44.414 44.414 44.530 -0.116 RESID 74 (F): N 123.714 123.714 115.742 7.972 RESID 74 (F): HA 4.285 4.285 5.045 -0.760 RESID 74 (F): C 171.502 171.502 173.195 -1.693 RESID 74 (F): CA 58.697 58.697 56.859 1.838 RESID 74 (F): CB 40.795 40.795 40.935 -0.140 RESID 74 (F): H 8.712 8.712 7.519 1.193 RESID 75 (H): N 124.835 124.835 123.244 1.591 RESID 75 (H): HA 5.458 5.458 4.809 0.649 RESID 75 (H): C 172.817 172.817 173.921 -1.104 RESID 75 (H): CA 52.423 52.423 55.084 -2.661 RESID 75 (H): CB 29.523 29.523 31.222 -1.699 RESID 75 (H): H 7.786 7.786 8.910 -1.124 RESID 76 (V): N 124.569 124.569 126.126 -1.557 RESID 76 (V): HA 4.293 4.293 3.987 0.306 RESID 76 (V): C 175.843 175.843 174.985 0.858 RESID 76 (V): CA 60.699 60.699 60.445 0.254 RESID 76 (V): CB 30.368 30.368 34.208 -3.840 RESID 76 (V): H 6.558 6.558 8.077 -1.519 RESID 77 (E): N 132.091 132.091 126.393 5.698 RESID 77 (E): HA 3.889 3.889 4.069 -0.180 RESID 77 (E): C 176.941 176.941 177.588 -0.647 RESID 77 (E): CA 58.697 58.697 56.965 1.732 RESID 77 (E): CB 30.215 30.215 29.853 0.362 RESID 77 (E): H 8.977 8.977 8.142 0.835 RESID 78 (G): N 111.143 111.143 107.754 3.389 RESID 78 (G): C 174.152 174.152 174.100 0.052 RESID 78 (G): CA 45.260 45.260 45.865 -0.605 RESID 78 (G): H 8.052 8.052 8.743 -0.691 RESID 79 (T): N 109.705 109.705 118.167 -8.462 RESID 79 (T): HA 4.949 4.949 4.571 0.378 RESID 79 (T): C 173.397 173.397 173.587 -0.190 RESID 79 (T): CA 60.076 60.076 60.750 -0.674 RESID 79 (T): CB 72.829 72.829 71.518 1.311 RESID 79 (T): H 7.810 7.810 7.709 0.101 RESID 80 (N): N 116.427 116.427 121.833 -5.406 RESID 80 (N): HA 4.920 4.920 4.774 0.146 RESID 80 (N): C 175.665 175.665 174.692 0.973 RESID 80 (N): CA 52.023 52.023 53.072 -1.049 RESID 80 (N): CB 37.532 37.532 37.234 0.298 RESID 80 (N): H 7.856 7.856 8.778 -0.922 RESID 81 (I): N 121.552 121.552 122.698 -1.146 RESID 81 (I): HA 3.797 3.797 4.073 -0.276 RESID 81 (I): C 176.564 176.564 174.095 2.469 RESID 81 (I): CA 62.523 62.523 61.151 1.372 RESID 81 (I): CB 38.101 38.101 38.250 -0.149 RESID 81 (I): H 8.493 8.493 7.934 0.559 RESID 82 (N): N 131.507 131.507 127.660 3.847 RESID 82 (N): HA 5.151 5.151 5.010 0.141 RESID 82 (N): C 173.025 173.025 174.186 -1.161 RESID 82 (N): CA 54.267 54.267 51.486 2.781 RESID 82 (N): CB 39.806 39.806 38.546 1.260 RESID 82 (N): H 8.911 8.911 8.543 0.368 RESID 83 (V): N 120.866 120.866 119.172 1.694 RESID 83 (V): HA 4.665 4.665 4.349 0.316 RESID 83 (V): C 173.954 173.954 174.696 -0.742 RESID 83 (V): CA 60.120 60.120 61.175 -1.055 RESID 83 (V): CB 35.653 35.653 33.121 2.532 RESID 83 (V): H 8.356 8.356 8.066 0.290 RESID 84 (E): N 125.997 125.997 126.931 -0.934 RESID 84 (E): HA 4.587 4.587 4.450 0.137 RESID 84 (E): C 174.600 174.600 175.166 -0.566 RESID 84 (E): CA 56.027 56.027 55.291 0.736 RESID 84 (E): CB 30.809 30.809 30.656 0.153 RESID 84 (E): H 8.534 8.534 8.458 0.076 RESID 85 (V): N 125.888 125.888 124.737 1.151 RESID 85 (V): HA 4.049 4.049 4.228 -0.179 RESID 85 (V): C 173.256 173.256 174.168 -0.912 RESID 85 (V): CA 61.517 61.517 61.742 -0.225 RESID 85 (V): CB 32.786 32.786 32.866 -0.080 RESID 85 (V): H 8.782 8.782 8.292 0.490 RESID 86 (L): N 128.745 128.745 127.457 1.288 RESID 86 (L): HA 4.801 4.801 4.779 0.022 RESID 86 (L): CA 51.934 51.934 51.926 0.008 RESID 86 (L): CB 42.410 42.410 43.358 -0.948 RESID 86 (L): H 9.131 9.131 8.321 0.810 RESID 87 (P): HA 4.664 4.664 4.480 0.184 RESID 87 (P): C 178.454 178.454 177.703 0.751 RESID 87 (P): CA 62.612 62.612 63.046 -0.434 RESID 87 (P): CB 31.205 31.205 32.108 -0.902 RESID 88 (G): N 112.804 112.804 111.315 1.489 RESID 88 (G): C 173.451 173.451 173.589 -0.138 RESID 88 (G): CA 45.082 45.082 45.291 -0.209 RESID 88 (G): H 9.103 9.103 8.858 0.245 RESID 89 (E): N 118.355 118.355 117.983 0.372 RESID 89 (E): HA 5.100 5.100 4.709 0.391 RESID 89 (E): C 176.719 176.719 174.291 2.428 RESID 89 (E): CA 54.247 54.247 54.571 -0.324 RESID 89 (E): CB 32.863 32.863 34.399 -1.536 RESID 89 (E): H 7.764 7.764 7.420 0.344 RESID 90 (V): N 127.142 127.142 119.191 7.951 RESID 90 (V): HA 4.500 4.500 5.192 -0.692 RESID 90 (V): C 176.838 176.838 176.440 0.398 RESID 90 (V): CA 61.856 61.856 60.517 1.339 RESID 90 (V): CB 33.138 33.138 35.072 -1.934 RESID 90 (V): H 8.830 8.830 8.426 0.404 RESID 91 (S): N 127.859 127.859 121.215 6.644 RESID 91 (S): HA 4.924 4.924 4.869 0.055 RESID 91 (S): C 173.015 173.015 173.784 -0.769 RESID 91 (S): CA 58.118 58.118 56.864 1.254 RESID 91 (S): CB 63.931 63.931 65.407 -1.476 RESID 91 (S): H 9.710 9.710 8.575 1.135 RESID 92 (T): N 122.627 122.627 117.119 5.508 RESID 92 (T): HA 5.682 5.682 5.204 0.478 RESID 92 (T): C 174.480 174.480 173.575 0.905 RESID 92 (T): CA 61.856 61.856 62.019 -0.163 RESID 92 (T): CB 70.160 70.160 70.942 -0.782 RESID 92 (T): H 8.864 8.864 8.409 0.455 RESID 93 (V): N 126.698 126.698 125.515 1.183 RESID 93 (V): HA 4.507 4.507 4.485 0.022 RESID 93 (V): C 173.002 173.002 174.214 -1.212 RESID 93 (V): CA 60.654 60.654 59.937 0.717 RESID 93 (V): CB 35.653 35.653 35.142 0.511 RESID 93 (V): H 8.806 8.806 8.233 0.573 RESID 94 (R): N 126.396 126.396 128.534 -2.138 RESID 94 (R): HA 5.890 5.890 5.273 0.617 RESID 94 (R): C 175.885 175.885 175.563 0.322 RESID 94 (R): CA 54.381 54.381 55.014 -0.633 RESID 94 (R): CB 32.588 32.588 29.709 2.879 RESID 94 (R): H 8.630 8.630 8.652 -0.022 RESID 95 (Y): N 126.390 126.390 127.062 -0.672 RESID 95 (Y): HA 4.320 4.320 4.743 -0.423 RESID 95 (Y): C 172.683 172.683 173.947 -1.264 RESID 95 (Y): CA 59.586 59.586 57.876 1.710 RESID 95 (Y): CB 44.453 44.453 40.447 4.006 RESID 95 (Y): H 9.623 9.623 8.134 1.489 RESID 96 (T): N 121.396 121.396 120.032 1.364 RESID 96 (T): HA 4.684 4.684 4.669 0.015 RESID 96 (T): C 172.729 172.729 173.532 -0.803 RESID 96 (T): CA 61.322 61.322 60.682 0.640 RESID 96 (T): CB 70.160 70.160 70.215 -0.055 RESID 96 (T): H 6.742 6.742 7.931 -1.189 RESID 97 (F): N 126.539 126.539 127.394 -0.855 RESID 97 (F): HA 4.453 4.453 4.539 -0.086 RESID 97 (F): C 176.075 176.075 175.903 0.172 RESID 97 (F): CA 58.207 58.207 57.583 0.624 RESID 97 (F): CB 39.908 39.908 41.526 -1.618 RESID 97 (F): H 8.933 8.933 8.575 0.358 RESID 98 (K): N 123.417 123.417 118.784 4.633 RESID 98 (K): HA 4.393 4.393 4.395 -0.002 RESID 98 (K): C 175.939 175.939 175.516 0.423 RESID 98 (K): CA 56.783 56.783 56.100 0.683 RESID 98 (K): CB 32.984 32.984 33.969 -0.986 RESID 98 (K): H 8.604 8.604 8.472 0.132 RESID 99 (R): N 118.424 118.424 119.695 -1.271 RESID 99 (R): HA 5.020 5.020 4.759 0.261 RESID 99 (R): C 174.332 174.332 173.435 0.897 RESID 99 (R): CA 52.601 52.601 53.675 -1.074 RESID 99 (R): CB 31.600 31.600 30.017 1.583 RESID 99 (R): H 7.801 7.801 7.922 -0.121 RESID 100 (P): HA 4.383 4.383 4.406 -0.023 RESID 100 (P): C 175.190 175.190 176.549 -1.359 RESID 100 (P): CA 62.568 62.568 62.752 -0.184 RESID 100 (P): CB 32.588 32.588 32.185 0.403 RESID 101 (G): N 108.626 108.626 108.515 0.111 RESID 101 (G): C 171.375 171.375 171.864 -0.489 RESID 101 (G): CA 44.103 44.103 44.990 -0.887 RESID 101 (G): H 8.685 8.685 7.676 1.008 RESID 102 (E): N 119.327 119.327 120.499 -1.172 RESID 102 (E): HA 5.151 5.151 4.673 0.478 RESID 102 (E): C 176.066 176.066 174.979 1.087 RESID 102 (E): CA 55.404 55.404 55.061 0.343 RESID 102 (E): CB 31.204 31.204 31.741 -0.537 RESID 102 (E): H 8.144 8.144 8.394 -0.250 RESID 103 (Y): N 125.807 125.807 120.064 5.743 RESID 103 (Y): HA 4.646 4.646 4.941 -0.295 RESID 103 (Y): C 174.711 174.711 173.427 1.284 RESID 103 (Y): CA 56.338 56.338 57.072 -0.733 RESID 103 (Y): CB 40.189 40.189 40.644 -0.455 RESID 103 (Y): H 9.687 9.687 8.489 1.198 RESID 104 (R): N 124.463 124.463 120.531 3.932 RESID 104 (R): HA 4.627 4.627 4.905 -0.278 RESID 104 (R): C 174.570 174.570 174.489 0.081 RESID 104 (R): CA 56.765 56.765 54.857 1.908 RESID 104 (R): CB 31.698 31.698 32.712 -1.014 RESID 104 (R): H 8.902 8.902 8.151 0.751 RESID 105 (I): N 124.589 124.589 119.642 4.947 RESID 105 (I): HA 4.369 4.369 3.915 0.454 RESID 105 (I): C 175.576 175.576 174.230 1.346 RESID 105 (I): CA 59.935 59.935 61.519 -1.584 RESID 105 (I): CB 39.811 39.811 38.394 1.417 RESID 105 (I): H 8.289 8.289 8.480 -0.191 RESID 106 (I): N 121.777 121.777 122.965 -1.188 RESID 106 (I): HA 5.038 5.038 4.506 0.532 RESID 106 (I): CA 59.223 59.223 60.625 -1.402 RESID 106 (I): CB 42.475 42.475 39.404 3.071 RESID 106 (I): H 8.765 8.765 8.741 0.024 RESID 109 (Q): HA 4.122 4.122 4.293 -0.171 RESID 109 (Q): C 175.724 175.724 175.367 0.357 RESID 109 (Q): CA 56.472 56.472 55.157 1.315 RESID 109 (Q): CB 29.128 29.128 30.468 -1.340 RESID 110 (Y): N 120.856 120.856 118.968 1.888 RESID 110 (Y): HA 4.489 4.489 4.178 0.311 RESID 110 (Y): CA 57.985 57.985 59.201 -1.216 RESID 110 (Y): CB 37.927 37.927 38.810 -0.883 RESID 110 (Y): H 8.191 8.191 7.957 0.234 RESID 111 (C): N 120.561 120.561 118.226 2.335 RESID 111 (C): HA 4.383 4.383 3.832 0.551 RESID 111 (C): C 174.692 174.692 173.819 0.873 RESID 111 (C): CA 58.617 58.617 59.578 -0.961 RESID 111 (C): CB 27.976 27.976 27.047 0.930 RESID 111 (C): H 8.166 8.166 7.220 0.946 RESID 112 (G): N 111.467 111.467 107.022 4.445 RESID 112 (G): C 173.900 173.900 172.975 0.925 RESID 112 (G): CA 45.145 45.145 45.073 0.072 RESID 112 (G): H 8.239 8.239 7.478 0.761 RESID 113 (L): N 122.150 122.150 122.094 0.056 RESID 113 (L): HA 4.324 4.324 4.091 0.233 RESID 113 (L): C 178.068 178.068 177.628 0.440 RESID 113 (L): CA 55.718 55.718 55.792 -0.074 RESID 113 (L): CB 42.079 42.079 41.219 0.860 RESID 113 (L): H 8.179 8.179 8.546 -0.367 RESID 114 (G): N 109.278 109.278 113.541 -4.263 RESID 114 (G): C 174.142 174.142 173.338 0.804 RESID 114 (G): CA 45.349 45.349 45.055 0.294 RESID 114 (G): H 8.393 8.393 8.752 -0.359 RESID 117 (N): N 120.387 120.387 118.162 2.225 RESID 117 (N): HA 4.678 4.678 4.302 0.376 RESID 117 (N): C 174.422 174.422 174.674 -0.252 RESID 117 (N): CA 53.179 53.179 53.735 -0.556 RESID 117 (N): CB 39.015 39.015 38.526 0.489 RESID 117 (N): H 8.522 8.522 8.489 0.033 RESID 118 (M): N 120.526 120.526 121.960 -1.434 RESID 118 (M): C 173.321 173.321 175.696 -2.375 RESID 118 (M): CA 55.360 55.360 56.429 -1.069 RESID 118 (M): CB 34.467 34.467 33.801 0.666 RESID 118 (M): H 7.981 7.981 8.079 -0.098 RESID 119 (F): N 119.704 119.704 119.017 0.687 RESID 119 (F): HA 5.822 5.822 4.641 1.181 RESID 119 (F): C 174.894 174.894 176.095 -1.201 RESID 119 (F): CA 56.116 56.116 56.715 -0.599 RESID 119 (F): CB 42.377 42.377 39.764 2.613 RESID 119 (F): H 8.068 8.068 7.849 0.219 RESID 120 (G): N 109.869 109.869 109.664 0.205 RESID 120 (G): C 172.817 172.817 173.490 -0.673 RESID 120 (G): CA 44.281 44.281 44.439 -0.158 RESID 120 (G): H 8.984 8.984 8.769 0.215 RESID 121 (T): N 115.820 115.820 122.567 -6.747 RESID 121 (T): HA 5.068 5.068 4.188 0.880 RESID 121 (T): C 173.062 173.062 173.525 -0.463 RESID 121 (T): CA 62.745 62.745 64.213 -1.468 RESID 121 (T): CB 72.533 72.533 69.093 3.440 RESID 121 (T): H 8.123 8.123 8.523 -0.400 RESID 122 (I): N 127.420 127.420 128.322 -0.902 RESID 122 (I): HA 4.835 4.835 4.185 0.650 RESID 122 (I): C 174.260 174.260 172.979 1.281 RESID 122 (I): CA 60.076 60.076 60.576 -0.500 RESID 122 (I): CB 40.399 40.399 42.302 -1.903 RESID 122 (I): H 9.152 9.152 8.325 0.827 RESID 123 (V): N 130.032 130.032 125.278 4.754 RESID 123 (V): HA 4.379 4.379 4.401 -0.022 RESID 123 (V): C 174.012 174.012 173.234 0.778 RESID 123 (V): CA 61.811 61.811 59.274 2.537 RESID 123 (V): CB 33.280 33.280 35.805 -2.525 RESID 123 (V): H 9.601 9.601 7.753 1.848 RESID 124 (V): N 128.765 128.765 127.752 1.013 RESID 124 (V): HA 4.699 4.699 4.496 0.203 RESID 124 (V): C 177.239 177.239 175.258 1.981 RESID 124 (V): CA 60.565 60.565 59.468 1.097 RESID 124 (V): CB 31.303 31.303 32.766 -1.463 RESID 124 (V): H 9.056 9.056 8.557 0.499 RESID 125 (K): N 129.953 129.953 127.675 2.278 RESID 125 (K): HA 4.341 4.341 4.635 -0.294 RESID 125 (K): C 175.317 175.317 175.904 -0.587 RESID 125 (K): CA 55.449 55.449 53.620 1.829 RESID 125 (K): CB 33.577 33.577 32.633 0.944 RESID 125 (K): H 8.854 8.854 8.629 0.225 N HA C CA CB H RESID 3 (I): 5.384 -0.255 -0.762 -0.470 1.242 -0.049 RESID 4 (P): ----- -0.376 0.434 0.819 -1.052 ----- RESID 5 (A): 4.089 -0.235 2.351 0.622 -0.496 -0.155 RESID 6 (G): 0.723 ----- 1.014 -0.394 ----- 0.740 RESID 7 (K): 2.635 0.272 -0.297 -0.827 0.339 -0.233 RESID 8 (L): 5.802 0.021 0.743 -0.065 -0.020 0.018 RESID 9 (E): 6.405 -0.075 -0.625 0.965 -0.484 0.041 RESID 10 (R): 0.196 0.313 -0.402 -0.848 0.698 -0.323 RESID 11 (V): 4.084 -0.095 -0.546 -0.658 -0.306 0.073 RESID 12 (D): 6.464 -0.145 ----- -1.192 -2.811 0.050 RESID 13 (P): ----- ----- -0.432 0.275 -0.382 ----- RESID 14 (T): -5.920 0.227 1.462 -2.148 0.633 0.187 RESID 15 (T): 0.170 0.188 2.384 0.363 1.151 -0.327 RESID 16 (V): -1.233 0.370 0.206 -0.750 -0.427 -0.366 RESID 17 (R): 2.257 -0.126 -1.748 -1.005 0.394 -0.253 RESID 18 (Q): -0.608 -0.060 -0.544 0.387 0.726 0.331 RESID 19 (E): -0.939 0.076 0.008 -0.649 0.365 -0.070 RESID 20 (G): 0.794 ----- 1.764 -0.222 ----- 0.762 RESID 21 (P): ----- -0.461 0.279 0.499 -0.948 ----- RESID 22 (W): 2.309 -0.363 -1.723 2.621 0.433 0.623 RESID 23 (A): -1.065 -0.580 -0.728 1.501 -1.077 0.030 RESID 24 (D): -2.648 0.071 0.959 -1.855 -0.860 0.148 RESID 25 (P): ----- -0.081 -0.135 -0.296 -0.076 ----- RESID 26 (A): -0.780 0.033 0.596 -0.109 0.090 0.158 RESID 27 (Q): 0.808 0.411 -1.070 -0.940 0.480 0.246 RESID 28 (A): -1.622 0.177 -1.205 0.883 1.682 -0.432 RESID 29 (V): -3.910 0.782 1.017 -0.438 0.061 -0.200 RESID 30 (V): 6.504 -0.220 0.096 0.693 -0.720 1.618 RESID 31 (Q): 2.490 -0.183 0.753 0.965 -0.430 0.317 RESID 32 (T): 0.920 0.006 -0.572 -0.294 -0.893 0.073 RESID 33 (G): 2.439 ----- -2.101 1.771 ----- 0.512 RESID 34 (P): ----- ----- 0.430 0.665 -1.178 ----- RESID 35 (N): 4.012 0.181 0.372 -0.657 0.600 0.480 RESID 36 (Q): 2.175 0.711 -0.687 0.414 3.463 -0.541 RESID 37 (Y): 0.632 -0.019 -1.725 0.260 0.721 0.333 RESID 38 (T): 0.590 0.555 -1.704 -0.844 1.372 0.636 RESID 39 (V): -1.571 0.935 0.116 -1.733 1.524 0.818 RESID 40 (Y): 6.524 -0.426 -1.055 1.512 -3.721 0.607 RESID 41 (V): -1.122 0.732 1.226 -1.337 0.285 -0.739 RESID 42 (L): -1.384 0.125 0.269 -0.652 0.579 0.923 RESID 43 (A): 3.330 0.551 -1.131 -1.467 -1.361 0.637 RESID 44 (F): 1.428 0.714 -0.944 -1.186 2.282 0.485 RESID 45 (A): 0.963 -0.802 0.519 -5.829 -3.210 1.577 RESID 46 (F): 11.340 0.494 -1.513 4.224 1.787 0.861 RESID 47 (G): 2.762 ----- -4.704 0.864 ----- -0.232 RESID 48 (Y): -0.752 0.544 0.180 -1.729 1.135 -0.203 RESID 49 (Q): -2.671 -0.076 ----- -0.748 3.285 0.757 RESID 50 (P): ----- 0.135 -1.631 -0.075 2.358 ----- RESID 51 (N): -1.863 0.097 ----- -0.822 2.216 -0.210 RESID 52 (P): ----- 0.806 0.762 0.692 4.761 ----- RESID 53 (I): -3.943 -0.247 -0.222 0.892 0.203 0.065 RESID 54 (E): 0.809 0.863 0.561 -0.058 -1.499 -0.055 RESID 55 (V): -8.402 0.125 -0.794 -1.403 -0.647 0.322 RESID 56 (P): ----- -0.066 0.613 -0.568 -0.033 ----- RESID 57 (Q): -2.215 -0.206 0.135 0.812 -1.091 0.205 RESID 58 (G): 1.389 ----- -0.714 1.343 ----- -0.026 RESID 59 (A): -2.404 0.029 0.715 -0.296 -0.515 -0.421 RESID 60 (E): 4.463 -0.006 -1.691 0.440 -0.578 0.164 RESID 61 (I): 8.306 0.205 0.056 -1.665 -3.575 0.629 RESID 62 (V): 0.017 -0.436 -0.098 -0.426 -0.337 0.231 RESID 63 (F): -3.364 0.620 0.835 -1.422 0.032 1.009 RESID 64 (K): 0.933 -0.328 -0.024 -0.955 -0.728 0.476 RESID 65 (I): 0.079 0.554 0.410 -0.601 0.390 0.611 RESID 66 (T): 1.809 -0.074 -1.518 -0.093 0.916 0.003 RESID 67 (S): -5.635 0.992 1.591 -4.192 1.229 -1.247 RESID 68 (P): ----- 0.417 -1.560 -2.451 0.206 ----- RESID 69 (D): 4.012 -0.131 -0.778 1.630 0.746 0.126 RESID 70 (V): 4.046 0.196 0.243 -0.928 0.269 3.068 RESID 71 (I): -4.820 0.039 ----- 1.856 0.549 -0.993 RESID 73 (G): ----- ----- 0.804 -0.116 ----- ----- RESID 74 (F): 7.972 -0.760 -1.693 1.838 -0.140 1.193 RESID 75 (H): 1.591 0.649 -1.104 -2.661 -1.699 -1.124 RESID 76 (V): -1.557 0.306 0.858 0.254 -3.840 -1.519 RESID 77 (E): 5.698 -0.180 -0.647 1.732 0.362 0.835 RESID 78 (G): 3.389 ----- 0.052 -0.605 ----- -0.691 RESID 79 (T): -8.462 0.378 -0.190 -0.674 1.311 0.101 RESID 80 (N): -5.406 0.146 0.973 -1.049 0.298 -0.922 RESID 81 (I): -1.146 -0.276 2.469 1.372 -0.149 0.559 RESID 82 (N): 3.847 0.141 -1.161 2.781 1.260 0.368 RESID 83 (V): 1.694 0.316 -0.742 -1.055 2.532 0.290 RESID 84 (E): -0.934 0.137 -0.566 0.736 0.153 0.076 RESID 85 (V): 1.151 -0.179 -0.912 -0.225 -0.080 0.490 RESID 86 (L): 1.288 0.022 ----- 0.008 -0.948 0.810 RESID 87 (P): ----- 0.184 0.751 -0.434 -0.902 ----- RESID 88 (G): 1.489 ----- -0.138 -0.209 ----- 0.245 RESID 89 (E): 0.372 0.391 2.428 -0.324 -1.536 0.344 RESID 90 (V): 7.951 -0.692 0.398 1.339 -1.934 0.404 RESID 91 (S): 6.644 0.055 -0.769 1.254 -1.476 1.135 RESID 92 (T): 5.508 0.478 0.905 -0.163 -0.782 0.455 RESID 93 (V): 1.183 0.022 -1.212 0.717 0.511 0.573 RESID 94 (R): -2.138 0.617 0.322 -0.633 2.879 -0.022 RESID 95 (Y): -0.672 -0.423 -1.264 1.710 4.006 1.489 RESID 96 (T): 1.364 0.015 -0.803 0.640 -0.055 -1.189 RESID 97 (F): -0.855 -0.086 0.172 0.624 -1.618 0.358 RESID 98 (K): 4.633 -0.002 0.423 0.683 -0.986 0.132 RESID 99 (R): -1.271 0.261 0.897 -1.074 1.583 -0.121 RESID 100 (P): ----- -0.023 -1.359 -0.184 0.403 ----- RESID 101 (G): 0.111 ----- -0.489 -0.887 ----- 1.008 RESID 102 (E): -1.172 0.478 1.087 0.343 -0.537 -0.250 RESID 103 (Y): 5.743 -0.295 1.284 -0.733 -0.455 1.198 RESID 104 (R): 3.932 -0.278 0.081 1.908 -1.014 0.751 RESID 105 (I): 4.947 0.454 1.346 -1.584 1.417 -0.191 RESID 106 (I): -1.188 0.532 ----- -1.402 3.071 0.024 RESID 109 (Q): ----- -0.171 0.357 1.315 -1.340 ----- RESID 110 (Y): 1.888 0.311 ----- -1.216 -0.883 0.234 RESID 111 (C): 2.335 0.551 0.873 -0.961 0.930 0.946 RESID 112 (G): 4.445 ----- 0.925 0.072 ----- 0.761 RESID 113 (L): 0.056 0.233 0.440 -0.074 0.860 -0.367 RESID 114 (G): -4.263 ----- 0.804 0.294 ----- -0.359 RESID 117 (N): 2.225 0.376 -0.252 -0.556 0.489 0.033 RESID 118 (M): -1.434 ----- -2.375 -1.069 0.666 -0.098 RESID 119 (F): 0.687 1.181 -1.201 -0.599 2.613 0.219 RESID 120 (G): 0.205 ----- -0.673 -0.158 ----- 0.215 RESID 121 (T): -6.747 0.880 -0.463 -1.468 3.440 -0.400 RESID 122 (I): -0.902 0.650 1.281 -0.500 -1.903 0.827 RESID 123 (V): 4.754 -0.022 0.778 2.537 -2.525 1.848 RESID 124 (V): 1.013 0.203 1.981 1.097 -1.463 0.499 RESID 125 (K): 2.278 -0.294 -0.587 1.829 0.944 0.225 DATA CS_STAT_INFO N RMS: 3.938 ppm Count: 126 Average Difference: -1.186 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 126 Average Difference: -0.135 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 112 Average Difference: 0.057 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 119 Average Difference: 0.111 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 107 Average Difference: -0.134 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 126 Average Difference: -0.234 +/- 0.731 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 122.371 3.766 RESID 2 (V): HA 4.026 4.026 4.264 -0.238 RESID 2 (V): C 176.484 176.484 174.977 1.507 RESID 2 (V): CA 62.568 62.568 62.529 0.039 RESID 2 (V): CB 32.391 32.391 31.525 0.866 RESID 2 (V): H 8.035 8.035 7.957 0.078 RESID 3 (I): N 124.059 124.059 122.725 1.334 RESID 3 (I): HA 4.495 4.495 4.637 -0.142 RESID 3 (I): C 174.606 174.606 174.081 0.525 RESID 3 (I): CA 58.385 58.385 58.562 -0.178 RESID 3 (I): CB 38.521 38.521 39.188 -0.667 RESID 3 (I): H 7.856 7.856 8.112 -0.256 RESID 4 (P): HA 4.373 4.373 4.537 -0.164 RESID 4 (P): C 176.585 176.585 176.880 -0.295 RESID 4 (P): CA 63.190 63.190 62.642 0.548 RESID 4 (P): CB 31.964 31.964 32.370 -0.406 RESID 5 (A): N 125.371 125.371 121.703 3.668 RESID 5 (A): HA 4.287 4.287 4.346 -0.059 RESID 5 (A): C 178.454 178.454 177.578 0.876 RESID 5 (A): CA 52.735 52.735 52.841 -0.106 RESID 5 (A): CB 19.043 19.043 19.254 -0.211 RESID 5 (A): H 8.458 8.458 8.409 0.049 RESID 6 (G): N 108.626 108.626 107.352 1.274 RESID 6 (G): C 173.996 173.996 173.485 0.511 RESID 6 (G): CA 45.171 45.171 45.082 0.089 RESID 6 (G): H 8.378 8.378 7.704 0.674 RESID 7 (K): N 121.320 121.320 121.436 -0.116 RESID 7 (K): HA 4.329 4.329 4.045 0.284 RESID 7 (K): C 176.362 176.362 176.133 0.229 RESID 7 (K): CA 56.116 56.116 56.782 -0.666 RESID 7 (K): CB 32.984 32.984 32.990 -0.006 RESID 7 (K): H 7.976 7.976 8.400 -0.424 RESID 8 (L): N 124.548 124.548 114.380 10.168 RESID 8 (L): HA 4.391 4.391 4.103 0.288 RESID 8 (L): C 176.772 176.772 175.162 1.610 RESID 8 (L): CA 55.182 55.182 56.322 -1.140 RESID 8 (L): CB 42.475 42.475 42.148 0.327 RESID 8 (L): H 8.283 8.283 8.407 -0.124 RESID 9 (E): N 124.888 124.888 119.542 5.346 RESID 9 (E): HA 4.390 4.390 4.626 -0.236 RESID 9 (E): C 174.919 174.919 175.242 -0.323 RESID 9 (E): CA 56.472 56.472 54.730 1.742 RESID 9 (E): CB 30.611 30.611 32.271 -1.660 RESID 9 (E): H 8.679 8.679 8.638 0.041 RESID 10 (R): N 123.557 123.557 123.806 -0.249 RESID 10 (R): HA 4.972 4.972 4.370 0.602 RESID 10 (R): C 175.727 175.727 176.373 -0.646 RESID 10 (R): CA 55.085 55.085 56.151 -1.066 RESID 10 (R): CB 32.545 32.545 31.062 1.483 RESID 10 (R): H 8.248 8.248 8.637 -0.389 RESID 11 (V): N 118.077 118.077 118.715 -0.638 RESID 11 (V): HA 4.380 4.380 4.424 -0.044 RESID 11 (V): C 173.297 173.297 174.028 -0.731 RESID 11 (V): CA 59.586 59.586 59.892 -0.306 RESID 11 (V): CB 34.763 34.763 35.085 -0.322 RESID 11 (V): H 8.039 8.039 7.986 0.053 RESID 12 (D): N 123.786 123.786 115.318 8.468 RESID 12 (D): HA 4.951 4.951 4.964 -0.013 RESID 12 (D): CA 50.599 50.599 51.093 -0.494 RESID 12 (D): CB 41.388 41.388 41.703 -0.315 RESID 12 (D): H 8.313 8.313 8.004 0.309 RESID 13 (P): C 177.705 177.705 177.457 0.248 RESID 13 (P): CA 64.739 64.739 64.141 0.598 RESID 13 (P): CB 31.622 31.622 31.943 -0.321 RESID 14 (T): N 109.188 109.188 115.680 -6.492 RESID 14 (T): HA 4.252 4.252 4.057 0.195 RESID 14 (T): C 176.733 176.733 175.748 0.985 RESID 14 (T): CA 63.996 63.996 65.267 -1.271 RESID 14 (T): CB 69.270 69.270 68.917 0.353 RESID 14 (T): H 8.413 8.413 8.091 0.322 RESID 15 (T): N 108.904 108.904 109.909 -1.005 RESID 15 (T): HA 4.733 4.733 4.591 0.142 RESID 15 (T): C 177.174 177.174 174.620 2.554 RESID 15 (T): CA 61.589 61.589 61.456 0.133 RESID 15 (T): CB 70.654 70.654 69.819 0.835 RESID 15 (T): H 7.413 7.413 7.828 -0.415 RESID 16 (V): N 122.387 122.387 123.290 -0.903 RESID 16 (V): HA 4.198 4.198 3.764 0.434 RESID 16 (V): C 175.683 175.683 175.387 0.296 RESID 16 (V): CA 64.452 64.452 64.749 -0.297 RESID 16 (V): CB 31.501 31.501 32.219 -0.718 RESID 16 (V): H 7.143 7.143 7.405 -0.262 RESID 17 (R): N 115.917 115.917 115.905 0.012 RESID 17 (R): HA 4.271 4.271 4.484 -0.213 RESID 17 (R): C 175.861 175.861 178.191 -2.330 RESID 17 (R): CA 57.050 57.050 57.736 -0.686 RESID 17 (R): CB 30.026 30.026 30.022 0.004 RESID 17 (R): H 8.227 8.227 8.350 -0.123 RESID 18 (Q): N 117.044 117.044 118.654 -1.610 RESID 18 (Q): HA 4.399 4.399 4.382 0.017 RESID 18 (Q): C 175.506 175.506 175.575 -0.069 RESID 18 (Q): CA 57.139 57.139 57.293 -0.154 RESID 18 (Q): CB 30.809 30.809 29.423 1.386 RESID 18 (Q): H 7.765 7.765 8.075 -0.310 RESID 19 (E): N 118.659 118.659 118.988 -0.329 RESID 19 (E): HA 4.559 4.559 4.463 0.096 RESID 19 (E): C 175.081 175.081 174.885 0.196 RESID 19 (E): CA 55.182 55.182 56.108 -0.926 RESID 19 (E): CB 32.391 32.391 31.963 0.428 RESID 19 (E): H 8.070 8.070 8.066 0.004 RESID 20 (G): N 113.694 113.694 112.607 1.087 RESID 20 (G): C 174.150 174.150 172.436 1.714 RESID 20 (G): CA 44.548 44.548 44.867 -0.319 RESID 20 (G): H 8.933 8.933 8.098 0.835 RESID 21 (P): HA 3.673 3.673 4.195 -0.522 RESID 21 (P): C 176.703 176.703 176.614 0.089 RESID 21 (P): CA 64.881 64.881 64.593 0.288 RESID 21 (P): CB 30.037 30.037 31.131 -1.094 RESID 22 (W): N 117.898 117.898 118.449 -0.551 RESID 22 (W): HA 4.315 4.315 4.602 -0.287 RESID 22 (W): C 174.965 174.965 177.097 -2.132 RESID 22 (W): CA 60.521 60.521 58.521 2.000 RESID 22 (W): CB 29.271 29.271 28.499 0.772 RESID 22 (W): H 8.759 8.759 8.016 0.743 RESID 23 (A): N 120.887 120.887 121.811 -0.924 RESID 23 (A): HA 3.924 3.924 4.428 -0.504 RESID 23 (A): C 177.520 177.520 177.935 -0.415 RESID 23 (A): CA 54.781 54.781 53.405 1.376 RESID 23 (A): CB 18.548 18.548 19.352 -0.804 RESID 23 (A): H 7.232 7.232 7.698 -0.466 RESID 24 (D): N 115.176 115.176 117.459 -2.283 RESID 24 (D): HA 5.186 5.186 5.122 0.064 RESID 24 (D): C 176.860 176.860 175.665 1.195 RESID 24 (D): CA 49.620 49.620 51.273 -1.653 RESID 24 (D): CB 41.487 41.487 42.803 -1.316 RESID 24 (D): H 7.718 7.718 7.510 0.208 RESID 25 (P): HA 4.299 4.299 4.391 -0.092 RESID 25 (P): C 177.445 177.445 177.503 -0.058 RESID 25 (P): CA 64.481 64.481 64.528 -0.047 RESID 25 (P): CB 31.896 31.896 32.199 -0.303 RESID 26 (A): N 120.150 120.150 119.698 0.452 RESID 26 (A): HA 4.305 4.305 4.256 0.049 RESID 26 (A): C 179.061 179.061 178.140 0.921 RESID 26 (A): CA 53.847 53.847 53.381 0.466 RESID 26 (A): CB 18.252 18.252 18.169 0.083 RESID 26 (A): H 8.158 8.158 8.164 -0.006 RESID 27 (Q): N 117.617 117.617 116.666 0.951 RESID 27 (Q): HA 4.695 4.695 4.424 0.271 RESID 27 (Q): C 175.309 175.309 176.170 -0.861 RESID 27 (Q): CA 54.258 54.258 54.666 -0.408 RESID 27 (Q): CB 28.732 28.732 28.548 0.184 RESID 27 (Q): H 7.732 7.732 7.449 0.283 RESID 28 (A): N 122.069 122.069 124.137 -2.068 RESID 28 (A): HA 4.381 4.381 4.338 0.043 RESID 28 (A): C 176.358 176.358 177.431 -1.073 RESID 28 (A): CA 55.582 55.582 54.451 1.131 RESID 28 (A): CB 20.921 20.921 19.089 1.832 RESID 28 (A): H 6.996 6.996 7.576 -0.580 RESID 29 (V): N 114.478 114.478 118.702 -4.224 RESID 29 (V): HA 4.707 4.707 4.240 0.467 RESID 29 (V): C 176.252 176.252 175.340 0.912 RESID 29 (V): CA 61.989 61.989 61.634 0.355 RESID 29 (V): CB 31.600 31.600 31.863 -0.263 RESID 29 (V): H 7.868 7.868 7.919 -0.051 RESID 30 (V): N 129.718 129.718 123.201 6.517 RESID 30 (V): HA 4.387 4.387 4.622 -0.235 RESID 30 (V): C 175.107 175.107 174.897 0.210 RESID 30 (V): CA 60.743 60.743 60.118 0.625 RESID 30 (V): CB 35.258 35.258 35.441 -0.183 RESID 30 (V): H 9.556 9.556 8.614 0.942 RESID 31 (Q): N 129.372 129.372 127.585 1.787 RESID 31 (Q): HA 4.141 4.141 4.241 -0.100 RESID 31 (Q): C 176.413 176.413 175.592 0.821 RESID 31 (Q): CA 57.050 57.050 56.928 0.122 RESID 31 (Q): CB 27.051 27.051 28.021 -0.970 RESID 31 (Q): H 9.153 9.153 8.831 0.322 RESID 32 (T): N 119.775 119.775 120.572 -0.797 RESID 32 (T): HA 4.392 4.392 4.534 -0.142 RESID 32 (T): C 174.102 174.102 174.533 -0.431 RESID 32 (T): CA 61.678 61.678 61.654 0.024 RESID 32 (T): CB 68.775 68.775 70.107 -1.332 RESID 32 (T): H 8.266 8.266 8.141 0.125 RESID 33 (G): N 111.761 111.761 110.393 1.368 RESID 33 (G): C 170.586 170.586 172.648 -2.062 RESID 33 (G): CA 45.082 45.082 43.189 1.893 RESID 33 (G): H 7.997 7.997 7.469 0.528 RESID 34 (P): C 176.674 176.674 176.359 0.315 RESID 34 (P): CA 64.881 64.881 64.467 0.414 RESID 34 (P): CB 31.361 31.361 32.392 -1.030 RESID 35 (N): N 117.681 117.681 113.609 4.072 RESID 35 (N): HA 4.854 4.854 4.701 0.153 RESID 35 (N): C 173.262 173.262 172.911 0.351 RESID 35 (N): CA 52.123 52.123 52.542 -0.419 RESID 35 (N): CB 39.756 39.756 39.115 0.641 RESID 35 (N): H 8.649 8.649 8.427 0.222 RESID 36 (Q): N 119.276 119.276 116.996 2.280 RESID 36 (Q): HA 5.567 5.567 4.953 0.614 RESID 36 (Q): C 173.292 173.292 173.784 -0.492 RESID 36 (Q): CA 54.603 54.603 54.354 0.249 RESID 36 (Q): CB 33.874 33.874 30.627 3.247 RESID 36 (Q): H 6.953 6.953 7.467 -0.514 RESID 37 (Y): N 125.339 125.339 124.191 1.148 RESID 37 (Y): HA 5.064 5.064 4.812 0.252 RESID 37 (Y): C 174.321 174.321 175.734 -1.413 RESID 37 (Y): CA 56.472 56.472 56.391 0.082 RESID 37 (Y): CB 40.696 40.696 39.942 0.754 RESID 37 (Y): H 8.898 8.898 8.445 0.453 RESID 38 (T): N 121.935 121.935 120.868 1.067 RESID 38 (T): HA 5.098 5.098 4.441 0.657 RESID 38 (T): C 172.253 172.253 173.832 -1.579 RESID 38 (T): CA 61.589 61.589 62.365 -0.776 RESID 38 (T): CB 69.764 69.764 68.356 1.408 RESID 38 (T): H 9.592 9.592 9.029 0.563 RESID 39 (V): N 126.189 126.189 128.155 -1.966 RESID 39 (V): HA 5.101 5.101 4.094 1.007 RESID 39 (V): C 174.612 174.612 174.232 0.380 RESID 39 (V): CA 59.631 59.631 61.639 -2.008 RESID 39 (V): CB 34.071 34.071 32.884 1.187 RESID 39 (V): H 8.710 8.710 7.650 1.060 RESID 40 (Y): N 130.243 130.243 124.659 5.584 RESID 40 (Y): HA 4.641 4.641 4.900 -0.259 RESID 40 (Y): C 174.840 174.840 175.877 -1.037 RESID 40 (Y): CA 58.652 58.652 56.571 2.081 RESID 40 (Y): CB 36.840 36.840 39.356 -2.516 RESID 40 (Y): H 9.139 9.139 8.228 0.911 RESID 41 (V): N 124.415 124.415 124.825 -0.410 RESID 41 (V): HA 5.340 5.340 4.521 0.819 RESID 41 (V): C 175.680 175.680 174.243 1.437 RESID 41 (V): CA 60.254 60.254 61.838 -1.584 RESID 41 (V): CB 34.862 34.862 34.202 0.660 RESID 41 (V): H 8.686 8.686 9.242 -0.556 RESID 42 (L): N 129.148 129.148 129.797 -0.649 RESID 42 (L): HA 5.146 5.146 4.810 0.336 RESID 42 (L): C 175.161 175.161 174.972 0.189 RESID 42 (L): CA 52.779 52.779 53.649 -0.870 RESID 42 (L): CB 45.639 45.639 43.670 1.969 RESID 42 (L): H 9.694 9.694 8.665 1.029 RESID 43 (A): N 130.434 130.434 130.038 0.396 RESID 43 (A): HA 4.722 4.722 4.242 0.480 RESID 43 (A): C 173.292 173.292 175.099 -1.807 RESID 43 (A): CA 50.154 50.154 51.243 -1.089 RESID 43 (A): CB 20.130 20.130 21.930 -1.800 RESID 43 (A): H 8.679 8.679 8.062 0.617 RESID 44 (F): N 118.472 118.472 117.701 0.771 RESID 44 (F): HA 5.209 5.209 4.773 0.436 RESID 44 (F): C 172.698 172.698 174.088 -1.390 RESID 44 (F): CA 54.125 54.125 55.904 -1.779 RESID 44 (F): CB 42.673 42.673 40.600 2.072 RESID 44 (F): H 7.756 7.756 7.273 0.483 RESID 45 (A): N 122.901 122.901 122.067 0.834 RESID 45 (A): HA 3.413 3.413 4.325 -0.912 RESID 45 (A): C 177.267 177.267 176.780 0.487 RESID 45 (A): CA 46.283 46.283 52.458 -6.175 RESID 45 (A): CB 15.780 15.780 18.951 -3.171 RESID 45 (A): H 9.739 9.739 8.659 1.080 RESID 46 (F): N 128.515 128.515 120.491 8.024 RESID 46 (F): HA 5.220 5.220 4.678 0.542 RESID 46 (F): C 173.387 173.387 175.406 -2.019 RESID 46 (F): CA 60.031 60.031 57.089 2.942 RESID 46 (F): CB 40.399 40.399 38.129 2.270 RESID 46 (F): H 7.994 7.994 8.471 -0.477 RESID 47 (G): N 113.741 113.741 109.508 4.233 RESID 47 (G): C 167.774 167.774 172.500 -4.726 RESID 47 (G): CA 45.235 45.235 44.701 0.534 RESID 47 (G): H 7.796 7.796 7.909 -0.113 RESID 48 (Y): N 119.637 119.637 120.499 -0.862 RESID 48 (Y): HA 5.338 5.338 4.870 0.468 RESID 48 (Y): C 175.042 175.042 174.988 0.054 RESID 48 (Y): CA 56.294 56.294 58.210 -1.916 RESID 48 (Y): CB 41.962 41.962 40.671 1.291 RESID 48 (Y): H 8.370 8.370 8.664 -0.294 RESID 49 (Q): N 121.776 121.776 124.396 -2.620 RESID 49 (Q): HA 4.817 4.817 4.898 -0.081 RESID 49 (Q): CA 52.334 52.334 52.554 -0.220 RESID 49 (Q): CB 33.874 33.874 28.911 4.963 RESID 49 (Q): H 9.163 9.163 8.138 1.025 RESID 50 (P): HA 4.742 4.742 4.422 0.320 RESID 50 (P): C 174.271 174.271 176.200 -1.929 RESID 50 (P): CA 62.790 62.790 62.597 0.193 RESID 50 (P): CB 34.665 34.665 32.418 2.247 RESID 51 (N): N 113.755 113.755 115.907 -2.152 RESID 51 (N): HA 5.080 5.080 4.971 0.109 RESID 51 (N): CA 50.999 50.999 51.829 -0.830 RESID 51 (N): CB 40.696 40.696 38.510 2.186 RESID 51 (N): H 8.229 8.229 8.439 -0.210 RESID 52 (P): HA 5.271 5.271 4.464 0.807 RESID 52 (P): C 176.525 176.525 175.820 0.705 RESID 52 (P): CA 63.591 63.591 62.893 0.698 RESID 52 (P): CB 34.907 34.907 30.202 4.705 RESID 53 (I): N 120.452 120.452 125.521 -5.069 RESID 53 (I): HA 4.066 4.066 4.223 -0.157 RESID 53 (I): C 174.236 174.236 174.427 -0.191 RESID 53 (I): CA 61.500 61.500 60.272 1.228 RESID 53 (I): CB 39.905 39.905 38.690 1.215 RESID 53 (I): H 8.321 8.321 8.222 0.099 RESID 54 (E): N 129.279 129.279 128.113 1.166 RESID 54 (E): HA 5.467 5.467 4.375 1.092 RESID 54 (E): C 175.598 175.598 175.506 0.092 RESID 54 (E): CA 55.004 55.004 56.422 -1.418 RESID 54 (E): CB 30.907 30.907 30.642 0.265 RESID 54 (E): H 8.458 8.458 8.460 -0.002 RESID 55 (V): N 115.767 115.767 125.456 -9.689 RESID 55 (V): HA 4.656 4.656 4.471 0.185 RESID 55 (V): C 172.453 172.453 173.739 -1.286 RESID 55 (V): CA 56.739 56.739 59.007 -2.268 RESID 55 (V): CB 33.972 33.972 32.969 1.003 RESID 55 (V): H 8.492 8.492 8.232 0.260 RESID 56 (P): HA 4.667 4.667 4.718 -0.051 RESID 56 (P): C 177.445 177.445 177.280 0.165 RESID 56 (P): CA 61.678 61.678 62.190 -0.511 RESID 56 (P): CB 31.995 31.995 31.431 0.564 RESID 57 (Q): N 122.020 122.020 124.496 -2.476 RESID 57 (Q): HA 3.890 3.890 4.089 -0.199 RESID 57 (Q): C 176.735 176.735 176.861 -0.126 RESID 57 (Q): CA 56.872 56.872 56.142 0.730 RESID 57 (Q): CB 27.842 27.842 28.730 -0.888 RESID 57 (Q): H 8.466 8.466 8.091 0.375 RESID 58 (G): N 112.805 112.805 109.718 3.087 RESID 58 (G): C 172.686 172.686 173.135 -0.449 RESID 58 (G): CA 46.372 46.372 45.127 1.245 RESID 58 (G): H 8.713 8.713 8.727 -0.014 RESID 59 (A): N 122.839 122.839 122.517 0.322 RESID 59 (A): HA 4.551 4.551 4.551 0.000 RESID 59 (A): C 176.659 176.659 175.527 1.132 RESID 59 (A): CA 50.732 50.732 50.860 -0.128 RESID 59 (A): CB 20.724 20.724 21.898 -1.175 RESID 59 (A): H 6.982 6.982 7.298 -0.316 RESID 60 (E): N 123.390 123.390 119.598 3.792 RESID 60 (E): HA 4.307 4.307 4.251 0.056 RESID 60 (E): C 173.876 173.876 175.419 -1.543 RESID 60 (E): CA 56.828 56.828 57.043 -0.215 RESID 60 (E): CB 30.314 30.314 30.686 -0.372 RESID 60 (E): H 8.260 8.260 8.196 0.064 RESID 61 (I): N 130.883 130.883 121.846 9.037 RESID 61 (I): HA 4.822 4.822 4.336 0.486 RESID 61 (I): C 175.267 175.267 175.298 -0.031 RESID 61 (I): CA 57.423 57.423 58.544 -1.121 RESID 61 (I): CB 35.752 35.752 38.868 -3.116 RESID 61 (I): H 9.103 9.103 8.283 0.820 RESID 62 (V): N 127.879 127.879 123.862 4.017 RESID 62 (V): HA 4.348 4.348 5.037 -0.689 RESID 62 (V): C 175.598 175.598 175.626 -0.028 RESID 62 (V): CA 60.743 60.743 60.317 0.426 RESID 62 (V): CB 31.204 31.204 31.255 -0.051 RESID 62 (V): H 8.992 8.992 7.984 1.008 RESID 63 (F): N 125.354 125.354 128.806 -3.452 RESID 63 (F): HA 4.993 4.993 4.471 0.522 RESID 63 (F): C 175.507 175.507 175.676 -0.169 RESID 63 (F): CA 57.807 57.807 59.287 -1.480 RESID 63 (F): CB 39.608 39.608 40.061 -0.453 RESID 63 (F): H 9.521 9.521 8.380 1.141 RESID 64 (K): N 123.471 123.471 122.132 1.339 RESID 64 (K): HA 5.093 5.093 5.501 -0.408 RESID 64 (K): C 175.877 175.877 175.865 0.012 RESID 64 (K): CA 54.381 54.381 55.361 -0.980 RESID 64 (K): CB 33.069 33.069 34.303 -1.234 RESID 64 (K): H 8.977 8.977 8.413 0.564 RESID 65 (I): N 125.792 125.792 125.442 0.350 RESID 65 (I): HA 5.803 5.803 5.156 0.647 RESID 65 (I): C 175.724 175.724 175.140 0.584 RESID 65 (I): CA 59.764 59.764 60.046 -0.282 RESID 65 (I): CB 41.388 41.388 40.890 0.498 RESID 65 (I): H 9.390 9.390 8.189 1.201 RESID 66 (T): N 119.455 119.455 116.828 2.627 RESID 66 (T): HA 4.583 4.583 4.379 0.204 RESID 66 (T): C 170.978 170.978 172.258 -1.280 RESID 66 (T): CA 61.233 61.233 61.114 0.119 RESID 66 (T): CB 70.456 70.456 69.215 1.241 RESID 66 (T): H 8.176 8.176 7.830 0.346 RESID 67 (S): N 115.523 115.523 121.010 -5.487 RESID 67 (S): HA 6.316 6.316 5.141 1.175 RESID 67 (S): C 174.516 174.516 172.658 1.858 RESID 67 (S): CA 51.222 51.222 55.782 -4.560 RESID 67 (S): CB 66.501 66.501 66.186 0.315 RESID 67 (S): H 7.190 7.190 8.454 -1.264 RESID 68 (P): HA 4.828 4.828 4.352 0.476 RESID 68 (P): C 174.360 174.360 175.693 -1.333 RESID 68 (P): CA 62.568 62.568 64.844 -2.276 RESID 68 (P): CB 32.489 32.489 32.029 0.460 RESID 69 (D): N 120.505 120.505 117.415 3.090 RESID 69 (D): HA 4.748 4.748 4.883 -0.135 RESID 69 (D): C 173.775 173.775 174.276 -0.501 RESID 69 (D): CA 55.449 55.449 54.237 1.212 RESID 69 (D): CB 41.981 41.981 42.040 -0.059 RESID 69 (D): H 8.594 8.594 8.210 0.384 RESID 70 (V): N 120.074 120.074 116.802 3.272 RESID 70 (V): HA 4.574 4.574 4.388 0.186 RESID 70 (V): C 174.866 174.866 174.467 0.399 RESID 70 (V): CA 59.231 59.231 60.937 -1.706 RESID 70 (V): CB 35.060 35.060 35.266 -0.205 RESID 70 (V): H 10.855 10.855 7.859 2.996 RESID 71 (I): N 121.272 121.272 124.570 -3.298 RESID 71 (I): HA 4.438 4.438 4.035 0.403 RESID 71 (I): CA 62.434 62.434 61.046 1.388 RESID 71 (I): CB 38.521 38.521 36.478 2.043 RESID 71 (I): H 7.670 7.670 8.374 -0.704 RESID 73 (G): C 172.580 172.580 171.847 0.733 RESID 73 (G): CA 44.414 44.414 44.483 -0.069 RESID 74 (F): N 123.714 123.714 115.239 8.475 RESID 74 (F): HA 4.285 4.285 5.043 -0.758 RESID 74 (F): C 171.502 171.502 173.192 -1.690 RESID 74 (F): CA 58.697 58.697 56.231 2.466 RESID 74 (F): CB 40.795 40.795 41.373 -0.578 RESID 74 (F): H 8.712 8.712 7.631 1.081 RESID 75 (H): N 124.835 124.835 122.332 2.503 RESID 75 (H): HA 5.458 5.458 4.804 0.654 RESID 75 (H): C 172.817 172.817 173.767 -0.950 RESID 75 (H): CA 52.423 52.423 55.006 -2.583 RESID 75 (H): CB 29.523 29.523 31.256 -1.732 RESID 75 (H): H 7.786 7.786 8.753 -0.967 RESID 76 (V): N 124.569 124.569 126.199 -1.630 RESID 76 (V): HA 4.293 4.293 3.950 0.343 RESID 76 (V): C 175.843 175.843 175.055 0.788 RESID 76 (V): CA 60.699 60.699 59.500 1.199 RESID 76 (V): CB 30.368 30.368 34.321 -3.953 RESID 76 (V): H 6.558 6.558 8.039 -1.481 RESID 77 (E): N 132.091 132.091 127.998 4.093 RESID 77 (E): HA 3.889 3.889 3.950 -0.061 RESID 77 (E): C 176.941 176.941 177.489 -0.548 RESID 77 (E): CA 58.697 58.697 57.194 1.503 RESID 77 (E): CB 30.215 30.215 29.564 0.651 RESID 77 (E): H 8.977 8.977 8.240 0.737 RESID 78 (G): N 111.143 111.143 107.953 3.190 RESID 78 (G): C 174.152 174.152 174.115 0.037 RESID 78 (G): CA 45.260 45.260 45.904 -0.644 RESID 78 (G): H 8.052 8.052 8.863 -0.811 RESID 79 (T): N 109.705 109.705 116.048 -6.343 RESID 79 (T): HA 4.949 4.949 4.498 0.451 RESID 79 (T): C 173.397 173.397 173.546 -0.149 RESID 79 (T): CA 60.076 60.076 60.391 -0.314 RESID 79 (T): CB 72.829 72.829 71.123 1.706 RESID 79 (T): H 7.810 7.810 7.481 0.329 RESID 80 (N): N 116.427 116.427 120.581 -4.154 RESID 80 (N): HA 4.920 4.920 4.874 0.046 RESID 80 (N): C 175.665 175.665 174.274 1.391 RESID 80 (N): CA 52.023 52.023 52.836 -0.813 RESID 80 (N): CB 37.532 37.532 37.705 -0.173 RESID 80 (N): H 7.856 7.856 8.733 -0.877 RESID 81 (I): N 121.552 121.552 122.293 -0.741 RESID 81 (I): HA 3.797 3.797 3.926 -0.129 RESID 81 (I): C 176.564 176.564 174.204 2.360 RESID 81 (I): CA 62.523 62.523 62.212 0.311 RESID 81 (I): CB 38.101 38.101 37.980 0.122 RESID 81 (I): H 8.493 8.493 7.239 1.254 RESID 82 (N): N 131.507 131.507 127.309 4.198 RESID 82 (N): HA 5.151 5.151 4.935 0.216 RESID 82 (N): C 173.025 173.025 174.123 -1.098 RESID 82 (N): CA 54.267 54.267 52.291 1.976 RESID 82 (N): CB 39.806 39.806 39.703 0.103 RESID 82 (N): H 8.911 8.911 8.575 0.336 RESID 83 (V): N 120.866 120.866 119.715 1.151 RESID 83 (V): HA 4.665 4.665 4.440 0.225 RESID 83 (V): C 173.954 173.954 173.741 0.213 RESID 83 (V): CA 60.120 60.120 61.526 -1.406 RESID 83 (V): CB 35.653 35.653 33.369 2.284 RESID 83 (V): H 8.356 8.356 8.080 0.276 RESID 84 (E): N 125.997 125.997 126.357 -0.360 RESID 84 (E): HA 4.587 4.587 4.553 0.034 RESID 84 (E): C 174.600 174.600 175.358 -0.758 RESID 84 (E): CA 56.027 56.027 55.911 0.116 RESID 84 (E): CB 30.809 30.809 31.984 -1.175 RESID 84 (E): H 8.534 8.534 8.381 0.153 RESID 85 (V): N 125.888 125.888 120.443 5.445 RESID 85 (V): HA 4.049 4.049 4.499 -0.450 RESID 85 (V): C 173.256 173.256 173.692 -0.436 RESID 85 (V): CA 61.517 61.517 60.514 1.003 RESID 85 (V): CB 32.786 32.786 34.095 -1.309 RESID 85 (V): H 8.782 8.782 8.104 0.678 RESID 86 (L): N 128.745 128.745 123.889 4.856 RESID 86 (L): HA 4.801 4.801 4.440 0.361 RESID 86 (L): CA 51.934 51.934 53.858 -1.923 RESID 86 (L): CB 42.410 42.410 41.819 0.591 RESID 86 (L): H 9.131 9.131 8.667 0.464 RESID 87 (P): HA 4.664 4.664 4.451 0.213 RESID 87 (P): C 178.454 178.454 177.427 1.027 RESID 87 (P): CA 62.612 62.612 63.066 -0.454 RESID 87 (P): CB 31.205 31.205 32.294 -1.089 RESID 88 (G): N 112.804 112.804 108.667 4.137 RESID 88 (G): C 173.451 173.451 173.364 0.087 RESID 88 (G): CA 45.082 45.082 45.138 -0.056 RESID 88 (G): H 9.103 9.103 8.581 0.522 RESID 89 (E): N 118.355 118.355 118.273 0.082 RESID 89 (E): HA 5.100 5.100 4.556 0.544 RESID 89 (E): C 176.719 176.719 174.518 2.201 RESID 89 (E): CA 54.247 54.247 54.688 -0.441 RESID 89 (E): CB 32.863 32.863 33.637 -0.774 RESID 89 (E): H 7.764 7.764 7.716 0.048 RESID 90 (V): N 127.142 127.142 123.954 3.188 RESID 90 (V): HA 4.500 4.500 4.715 -0.215 RESID 90 (V): C 176.838 176.838 176.148 0.690 RESID 90 (V): CA 61.856 61.856 61.008 0.848 RESID 90 (V): CB 33.138 33.138 31.322 1.816 RESID 90 (V): H 8.830 8.830 8.132 0.698 RESID 91 (S): N 127.859 127.859 124.825 3.034 RESID 91 (S): HA 4.924 4.924 4.762 0.162 RESID 91 (S): C 173.015 173.015 173.334 -0.319 RESID 91 (S): CA 58.118 58.118 57.884 0.234 RESID 91 (S): CB 63.931 63.931 65.337 -1.406 RESID 91 (S): H 9.710 9.710 8.176 1.534 RESID 92 (T): N 122.627 122.627 123.302 -0.675 RESID 92 (T): HA 5.682 5.682 5.336 0.346 RESID 92 (T): C 174.480 174.480 174.315 0.165 RESID 92 (T): CA 61.856 61.856 61.732 0.124 RESID 92 (T): CB 70.160 70.160 69.808 0.352 RESID 92 (T): H 8.864 8.864 8.505 0.359 RESID 93 (V): N 126.698 126.698 127.794 -1.096 RESID 93 (V): HA 4.507 4.507 4.327 0.180 RESID 93 (V): C 173.002 173.002 174.959 -1.957 RESID 93 (V): CA 60.654 60.654 61.795 -1.141 RESID 93 (V): CB 35.653 35.653 34.074 1.579 RESID 93 (V): H 8.806 8.806 8.542 0.264 RESID 94 (R): N 126.396 126.396 124.799 1.597 RESID 94 (R): HA 5.890 5.890 5.435 0.455 RESID 94 (R): C 175.885 175.885 175.412 0.473 RESID 94 (R): CA 54.381 54.381 54.716 -0.335 RESID 94 (R): CB 32.588 32.588 31.356 1.232 RESID 94 (R): H 8.630 8.630 8.625 0.005 RESID 95 (Y): N 126.390 126.390 125.880 0.510 RESID 95 (Y): HA 4.320 4.320 4.648 -0.328 RESID 95 (Y): C 172.683 172.683 173.898 -1.215 RESID 95 (Y): CA 59.586 59.586 58.139 1.448 RESID 95 (Y): CB 44.453 44.453 41.789 2.664 RESID 95 (Y): H 9.623 9.623 8.250 1.373 RESID 96 (T): N 121.396 121.396 122.009 -0.613 RESID 96 (T): HA 4.684 4.684 4.560 0.124 RESID 96 (T): C 172.729 172.729 172.882 -0.153 RESID 96 (T): CA 61.322 61.322 60.563 0.759 RESID 96 (T): CB 70.160 70.160 69.647 0.513 RESID 96 (T): H 6.742 6.742 7.953 -1.211 RESID 97 (F): N 126.539 126.539 128.068 -1.529 RESID 97 (F): HA 4.453 4.453 4.564 -0.111 RESID 97 (F): C 176.075 176.075 175.923 0.152 RESID 97 (F): CA 58.207 58.207 57.019 1.188 RESID 97 (F): CB 39.908 39.908 41.666 -1.758 RESID 97 (F): H 8.933 8.933 8.513 0.420 RESID 98 (K): N 123.417 123.417 119.230 4.187 RESID 98 (K): HA 4.393 4.393 4.389 0.004 RESID 98 (K): C 175.939 175.939 176.034 -0.095 RESID 98 (K): CA 56.783 56.783 56.677 0.106 RESID 98 (K): CB 32.984 32.984 33.742 -0.758 RESID 98 (K): H 8.604 8.604 8.944 -0.340 RESID 99 (R): N 118.424 118.424 119.012 -0.588 RESID 99 (R): HA 5.020 5.020 4.619 0.401 RESID 99 (R): C 174.332 174.332 173.459 0.873 RESID 99 (R): CA 52.601 52.601 53.314 -0.713 RESID 99 (R): CB 31.600 31.600 31.359 0.241 RESID 99 (R): H 7.801 7.801 7.583 0.218 RESID 100 (P): HA 4.383 4.383 4.366 0.017 RESID 100 (P): C 175.190 175.190 176.572 -1.382 RESID 100 (P): CA 62.568 62.568 62.521 0.047 RESID 100 (P): CB 32.588 32.588 32.297 0.291 RESID 101 (G): N 108.626 108.626 108.007 0.619 RESID 101 (G): C 171.375 171.375 172.188 -0.813 RESID 101 (G): CA 44.103 44.103 44.867 -0.764 RESID 101 (G): H 8.685 8.685 7.667 1.018 RESID 102 (E): N 119.327 119.327 123.015 -3.688 RESID 102 (E): HA 5.151 5.151 4.705 0.446 RESID 102 (E): C 176.066 176.066 175.293 0.773 RESID 102 (E): CA 55.404 55.404 55.069 0.335 RESID 102 (E): CB 31.204 31.204 31.463 -0.259 RESID 102 (E): H 8.144 8.144 8.343 -0.199 RESID 103 (Y): N 125.807 125.807 119.659 6.148 RESID 103 (Y): HA 4.646 4.646 4.983 -0.337 RESID 103 (Y): C 174.711 174.711 173.915 0.796 RESID 103 (Y): CA 56.338 56.338 56.854 -0.516 RESID 103 (Y): CB 40.189 40.189 40.818 -0.629 RESID 103 (Y): H 9.687 9.687 8.752 0.935 RESID 104 (R): N 124.463 124.463 121.655 2.808 RESID 104 (R): HA 4.627 4.627 5.067 -0.440 RESID 104 (R): C 174.570 174.570 174.766 -0.196 RESID 104 (R): CA 56.765 56.765 55.413 1.352 RESID 104 (R): CB 31.698 31.698 30.917 0.781 RESID 104 (R): H 8.902 8.902 8.752 0.150 RESID 105 (I): N 124.589 124.589 122.005 2.584 RESID 105 (I): HA 4.369 4.369 4.426 -0.057 RESID 105 (I): C 175.576 175.576 173.540 2.036 RESID 105 (I): CA 59.935 59.935 61.655 -1.720 RESID 105 (I): CB 39.811 39.811 41.037 -1.226 RESID 105 (I): H 8.289 8.289 7.995 0.294 RESID 106 (I): N 121.777 121.777 127.370 -5.593 RESID 106 (I): HA 5.038 5.038 4.564 0.474 RESID 106 (I): CA 59.223 59.223 60.782 -1.559 RESID 106 (I): CB 42.475 42.475 39.435 3.040 RESID 106 (I): H 8.765 8.765 8.738 0.027 RESID 109 (Q): HA 4.122 4.122 4.360 -0.238 RESID 109 (Q): C 175.724 175.724 174.227 1.497 RESID 109 (Q): CA 56.472 56.472 56.321 0.151 RESID 109 (Q): CB 29.128 29.128 30.866 -1.738 RESID 110 (Y): N 120.856 120.856 116.306 4.550 RESID 110 (Y): HA 4.489 4.489 4.485 0.004 RESID 110 (Y): CA 57.985 57.985 58.298 -0.313 RESID 110 (Y): CB 37.927 37.927 38.898 -0.971 RESID 110 (Y): H 8.191 8.191 7.964 0.227 RESID 111 (C): N 120.561 120.561 117.873 2.688 RESID 111 (C): HA 4.383 4.383 4.084 0.299 RESID 111 (C): C 174.692 174.692 174.229 0.463 RESID 111 (C): CA 58.617 58.617 61.161 -2.544 RESID 111 (C): CB 27.976 27.976 27.821 0.155 RESID 111 (C): H 8.166 8.166 8.662 -0.496 RESID 112 (G): N 111.467 111.467 108.218 3.249 RESID 112 (G): C 173.900 173.900 172.798 1.102 RESID 112 (G): CA 45.145 45.145 44.680 0.465 RESID 112 (G): H 8.239 8.239 8.150 0.089 RESID 113 (L): N 122.150 122.150 125.498 -3.348 RESID 113 (L): HA 4.324 4.324 3.983 0.341 RESID 113 (L): C 178.068 178.068 176.746 1.322 RESID 113 (L): CA 55.718 55.718 56.100 -0.382 RESID 113 (L): CB 42.079 42.079 41.520 0.559 RESID 113 (L): H 8.179 8.179 8.433 -0.254 RESID 114 (G): N 109.278 109.278 114.758 -5.480 RESID 114 (G): C 174.142 174.142 174.550 -0.408 RESID 114 (G): CA 45.349 45.349 44.917 0.432 RESID 114 (G): H 8.393 8.393 8.483 -0.090 RESID 117 (N): N 120.387 120.387 116.557 3.830 RESID 117 (N): HA 4.678 4.678 4.297 0.381 RESID 117 (N): C 174.422 174.422 174.931 -0.509 RESID 117 (N): CA 53.179 53.179 53.652 -0.473 RESID 117 (N): CB 39.015 39.015 38.477 0.538 RESID 117 (N): H 8.522 8.522 8.498 0.024 RESID 118 (M): N 120.526 120.526 120.199 0.327 RESID 118 (M): C 173.321 173.321 175.263 -1.942 RESID 118 (M): CA 55.360 55.360 55.576 -0.216 RESID 118 (M): CB 34.467 34.467 33.409 1.058 RESID 118 (M): H 7.981 7.981 7.833 0.148 RESID 119 (F): N 119.704 119.704 117.927 1.777 RESID 119 (F): HA 5.822 5.822 4.715 1.107 RESID 119 (F): C 174.894 174.894 176.779 -1.885 RESID 119 (F): CA 56.116 56.116 57.363 -1.247 RESID 119 (F): CB 42.377 42.377 39.618 2.759 RESID 119 (F): H 8.068 8.068 8.104 -0.036 RESID 120 (G): N 109.869 109.869 112.212 -2.343 RESID 120 (G): C 172.817 172.817 174.206 -1.389 RESID 120 (G): CA 44.281 44.281 44.886 -0.605 RESID 120 (G): H 8.984 8.984 8.988 -0.004 RESID 121 (T): N 115.820 115.820 122.893 -7.073 RESID 121 (T): HA 5.068 5.068 4.509 0.559 RESID 121 (T): C 173.062 173.062 173.713 -0.651 RESID 121 (T): CA 62.745 62.745 63.974 -1.229 RESID 121 (T): CB 72.533 72.533 69.445 3.088 RESID 121 (T): H 8.123 8.123 8.140 -0.017 RESID 122 (I): N 127.420 127.420 128.536 -1.116 RESID 122 (I): HA 4.835 4.835 4.184 0.651 RESID 122 (I): C 174.260 174.260 172.805 1.455 RESID 122 (I): CA 60.076 60.076 60.831 -0.755 RESID 122 (I): CB 40.399 40.399 43.227 -2.828 RESID 122 (I): H 9.152 9.152 8.916 0.236 RESID 123 (V): N 130.032 130.032 125.716 4.316 RESID 123 (V): HA 4.379 4.379 4.276 0.103 RESID 123 (V): C 174.012 174.012 173.375 0.637 RESID 123 (V): CA 61.811 61.811 59.517 2.294 RESID 123 (V): CB 33.280 33.280 36.066 -2.786 RESID 123 (V): H 9.601 9.601 8.147 1.454 RESID 124 (V): N 128.765 128.765 129.220 -0.455 RESID 124 (V): HA 4.699 4.699 4.612 0.087 RESID 124 (V): C 177.239 177.239 175.204 2.035 RESID 124 (V): CA 60.565 60.565 61.201 -0.636 RESID 124 (V): CB 31.303 31.303 33.568 -2.265 RESID 124 (V): H 9.056 9.056 7.813 1.243 RESID 125 (K): N 129.953 129.953 127.875 2.078 RESID 125 (K): HA 4.341 4.341 4.634 -0.293 RESID 125 (K): C 175.317 175.317 175.789 -0.472 RESID 125 (K): CA 55.449 55.449 53.917 1.532 RESID 125 (K): CB 33.577 33.577 32.915 0.662 RESID 125 (K): H 8.854 8.854 8.693 0.161 N HA C CA CB H RESID 3 (I): 1.334 -0.142 0.525 -0.178 -0.667 -0.256 RESID 4 (P): ----- -0.164 -0.295 0.548 -0.406 ----- RESID 5 (A): 3.668 -0.059 0.876 -0.106 -0.211 0.049 RESID 6 (G): 1.274 ----- 0.511 0.089 ----- 0.674 RESID 7 (K): -0.116 0.284 0.229 -0.666 -0.006 -0.424 RESID 8 (L): 10.168 0.288 1.610 -1.140 0.327 -0.124 RESID 9 (E): 5.346 -0.236 -0.323 1.742 -1.660 0.041 RESID 10 (R): -0.249 0.602 -0.646 -1.066 1.483 -0.389 RESID 11 (V): -0.638 -0.044 -0.731 -0.306 -0.322 0.053 RESID 12 (D): 8.468 -0.013 ----- -0.494 -0.315 0.309 RESID 13 (P): ----- ----- 0.248 0.598 -0.321 ----- RESID 14 (T): -6.492 0.195 0.985 -1.271 0.353 0.322 RESID 15 (T): -1.005 0.142 2.554 0.133 0.835 -0.415 RESID 16 (V): -0.903 0.434 0.296 -0.297 -0.718 -0.262 RESID 17 (R): 0.012 -0.213 -2.330 -0.686 0.004 -0.123 RESID 18 (Q): -1.610 0.017 -0.069 -0.154 1.386 -0.310 RESID 19 (E): -0.329 0.096 0.196 -0.926 0.428 0.004 RESID 20 (G): 1.087 ----- 1.714 -0.319 ----- 0.835 RESID 21 (P): ----- -0.522 0.089 0.288 -1.094 ----- RESID 22 (W): -0.551 -0.287 -2.132 2.000 0.772 0.743 RESID 23 (A): -0.924 -0.504 -0.415 1.376 -0.804 -0.466 RESID 24 (D): -2.283 0.064 1.195 -1.653 -1.316 0.208 RESID 25 (P): ----- -0.092 -0.058 -0.047 -0.303 ----- RESID 26 (A): 0.452 0.049 0.921 0.466 0.083 -0.006 RESID 27 (Q): 0.951 0.271 -0.861 -0.408 0.184 0.283 RESID 28 (A): -2.068 0.043 -1.073 1.131 1.832 -0.580 RESID 29 (V): -4.224 0.467 0.912 0.355 -0.263 -0.051 RESID 30 (V): 6.517 -0.235 0.210 0.625 -0.183 0.942 RESID 31 (Q): 1.787 -0.100 0.821 0.122 -0.970 0.322 RESID 32 (T): -0.797 -0.142 -0.431 0.024 -1.332 0.125 RESID 33 (G): 1.368 ----- -2.062 1.893 ----- 0.528 RESID 34 (P): ----- ----- 0.315 0.414 -1.030 ----- RESID 35 (N): 4.072 0.153 0.351 -0.419 0.641 0.222 RESID 36 (Q): 2.280 0.614 -0.492 0.249 3.247 -0.514 RESID 37 (Y): 1.148 0.252 -1.413 0.082 0.754 0.453 RESID 38 (T): 1.067 0.657 -1.579 -0.776 1.408 0.563 RESID 39 (V): -1.966 1.007 0.380 -2.008 1.187 1.060 RESID 40 (Y): 5.584 -0.259 -1.037 2.081 -2.516 0.911 RESID 41 (V): -0.410 0.819 1.437 -1.584 0.660 -0.556 RESID 42 (L): -0.649 0.336 0.189 -0.870 1.969 1.029 RESID 43 (A): 0.396 0.480 -1.807 -1.089 -1.800 0.617 RESID 44 (F): 0.771 0.436 -1.390 -1.779 2.072 0.483 RESID 45 (A): 0.834 -0.912 0.487 -6.175 -3.171 1.080 RESID 46 (F): 8.024 0.542 -2.019 2.942 2.270 -0.477 RESID 47 (G): 4.233 ----- -4.726 0.534 ----- -0.113 RESID 48 (Y): -0.862 0.468 0.054 -1.916 1.291 -0.294 RESID 49 (Q): -2.620 -0.081 ----- -0.220 4.963 1.025 RESID 50 (P): ----- 0.320 -1.929 0.193 2.247 ----- RESID 51 (N): -2.152 0.109 ----- -0.830 2.186 -0.210 RESID 52 (P): ----- 0.807 0.705 0.698 4.705 ----- RESID 53 (I): -5.069 -0.157 -0.191 1.228 1.215 0.099 RESID 54 (E): 1.166 1.092 0.092 -1.418 0.265 -0.002 RESID 55 (V): -9.689 0.185 -1.286 -2.268 1.003 0.260 RESID 56 (P): ----- -0.051 0.165 -0.511 0.564 ----- RESID 57 (Q): -2.476 -0.199 -0.126 0.730 -0.888 0.375 RESID 58 (G): 3.087 ----- -0.449 1.245 ----- -0.014 RESID 59 (A): 0.322 0.000 1.132 -0.128 -1.175 -0.316 RESID 60 (E): 3.792 0.056 -1.543 -0.215 -0.372 0.064 RESID 61 (I): 9.037 0.486 -0.031 -1.121 -3.116 0.820 RESID 62 (V): 4.017 -0.689 -0.028 0.426 -0.051 1.008 RESID 63 (F): -3.452 0.522 -0.169 -1.480 -0.453 1.141 RESID 64 (K): 1.339 -0.408 0.012 -0.980 -1.234 0.564 RESID 65 (I): 0.350 0.647 0.584 -0.282 0.498 1.201 RESID 66 (T): 2.627 0.204 -1.280 0.119 1.241 0.346 RESID 67 (S): -5.487 1.175 1.858 -4.560 0.315 -1.264 RESID 68 (P): ----- 0.476 -1.333 -2.276 0.460 ----- RESID 69 (D): 3.090 -0.135 -0.501 1.212 -0.059 0.384 RESID 70 (V): 3.272 0.186 0.399 -1.706 -0.205 2.996 RESID 71 (I): -3.298 0.403 ----- 1.388 2.043 -0.704 RESID 73 (G): ----- ----- 0.733 -0.069 ----- ----- RESID 74 (F): 8.475 -0.758 -1.690 2.466 -0.578 1.081 RESID 75 (H): 2.503 0.654 -0.950 -2.583 -1.732 -0.967 RESID 76 (V): -1.630 0.343 0.788 1.199 -3.953 -1.481 RESID 77 (E): 4.093 -0.061 -0.548 1.503 0.651 0.737 RESID 78 (G): 3.190 ----- 0.037 -0.644 ----- -0.811 RESID 79 (T): -6.343 0.451 -0.149 -0.314 1.706 0.329 RESID 80 (N): -4.154 0.046 1.391 -0.813 -0.173 -0.877 RESID 81 (I): -0.741 -0.129 2.360 0.311 0.122 1.254 RESID 82 (N): 4.198 0.216 -1.098 1.976 0.103 0.336 RESID 83 (V): 1.151 0.225 0.213 -1.406 2.284 0.276 RESID 84 (E): -0.360 0.034 -0.758 0.116 -1.175 0.153 RESID 85 (V): 5.445 -0.450 -0.436 1.003 -1.309 0.678 RESID 86 (L): 4.856 0.361 ----- -1.923 0.591 0.464 RESID 87 (P): ----- 0.213 1.027 -0.454 -1.089 ----- RESID 88 (G): 4.137 ----- 0.087 -0.056 ----- 0.522 RESID 89 (E): 0.082 0.544 2.201 -0.441 -0.774 0.048 RESID 90 (V): 3.188 -0.215 0.690 0.848 1.816 0.698 RESID 91 (S): 3.034 0.162 -0.319 0.234 -1.406 1.534 RESID 92 (T): -0.675 0.346 0.165 0.124 0.352 0.359 RESID 93 (V): -1.096 0.180 -1.957 -1.141 1.579 0.264 RESID 94 (R): 1.597 0.455 0.473 -0.335 1.232 0.005 RESID 95 (Y): 0.510 -0.328 -1.215 1.448 2.664 1.373 RESID 96 (T): -0.613 0.124 -0.153 0.759 0.513 -1.211 RESID 97 (F): -1.529 -0.111 0.152 1.188 -1.758 0.420 RESID 98 (K): 4.187 0.004 -0.095 0.106 -0.758 -0.340 RESID 99 (R): -0.588 0.401 0.873 -0.713 0.241 0.218 RESID 100 (P): ----- 0.017 -1.382 0.047 0.291 ----- RESID 101 (G): 0.619 ----- -0.813 -0.764 ----- 1.018 RESID 102 (E): -3.688 0.446 0.773 0.335 -0.259 -0.199 RESID 103 (Y): 6.148 -0.337 0.796 -0.516 -0.629 0.935 RESID 104 (R): 2.808 -0.440 -0.196 1.352 0.781 0.150 RESID 105 (I): 2.584 -0.057 2.036 -1.720 -1.226 0.294 RESID 106 (I): -5.593 0.474 ----- -1.559 3.040 0.027 RESID 109 (Q): ----- -0.238 1.497 0.151 -1.738 ----- RESID 110 (Y): 4.550 0.004 ----- -0.313 -0.971 0.227 RESID 111 (C): 2.688 0.299 0.463 -2.544 0.155 -0.496 RESID 112 (G): 3.249 ----- 1.102 0.465 ----- 0.089 RESID 113 (L): -3.348 0.341 1.322 -0.382 0.559 -0.254 RESID 114 (G): -5.480 ----- -0.408 0.432 ----- -0.090 RESID 117 (N): 3.830 0.381 -0.509 -0.473 0.538 0.024 RESID 118 (M): 0.327 ----- -1.942 -0.216 1.058 0.148 RESID 119 (F): 1.777 1.107 -1.885 -1.247 2.759 -0.036 RESID 120 (G): -2.343 ----- -1.389 -0.605 ----- -0.004 RESID 121 (T): -7.073 0.559 -0.651 -1.229 3.088 -0.017 RESID 122 (I): -1.116 0.651 1.455 -0.755 -2.828 0.236 RESID 123 (V): 4.316 0.103 0.637 2.294 -2.786 1.454 RESID 124 (V): -0.455 0.087 2.035 -0.636 -2.265 1.243 RESID 125 (K): 2.078 -0.293 -0.472 1.532 0.662 0.161 DATA CS_STAT_INFO N RMS: 3.787 ppm Count: 126 Average Difference: -0.869 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 126 Average Difference: -0.149 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 112 Average Difference: 0.062 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 119 Average Difference: 0.196 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 107 Average Difference: -0.170 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 126 Average Difference: -0.218 +/- 0.702 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 120.129 6.008 RESID 2 (V): HA 4.026 4.026 3.897 0.129 RESID 2 (V): C 176.484 176.484 173.763 2.721 RESID 2 (V): CA 62.568 62.568 63.276 -0.708 RESID 2 (V): CB 32.391 32.391 31.743 0.648 RESID 2 (V): H 8.035 8.035 8.074 -0.039 RESID 3 (I): N 124.059 124.059 115.286 8.773 RESID 3 (I): HA 4.495 4.495 4.742 -0.247 RESID 3 (I): C 174.606 174.606 174.779 -0.173 RESID 3 (I): CA 58.385 58.385 58.403 -0.018 RESID 3 (I): CB 38.521 38.521 37.405 1.116 RESID 3 (I): H 7.856 7.856 7.632 0.224 RESID 4 (P): HA 4.373 4.373 4.975 -0.602 RESID 4 (P): C 176.585 176.585 175.601 0.984 RESID 4 (P): CA 63.190 63.190 62.493 0.697 RESID 4 (P): CB 31.964 31.964 32.941 -0.977 RESID 5 (A): N 125.371 125.371 120.626 4.745 RESID 5 (A): HA 4.287 4.287 4.372 -0.085 RESID 5 (A): C 178.454 178.454 176.425 2.029 RESID 5 (A): CA 52.735 52.735 51.834 0.901 RESID 5 (A): CB 19.043 19.043 20.361 -1.318 RESID 5 (A): H 8.458 8.458 7.753 0.705 RESID 6 (G): N 108.626 108.626 107.756 0.870 RESID 6 (G): C 173.996 173.996 173.696 0.300 RESID 6 (G): CA 45.171 45.171 45.535 -0.364 RESID 6 (G): H 8.378 8.378 8.301 0.077 RESID 7 (K): N 121.320 121.320 116.334 4.986 RESID 7 (K): HA 4.329 4.329 4.414 -0.085 RESID 7 (K): C 176.362 176.362 175.570 0.792 RESID 7 (K): CA 56.116 56.116 55.610 0.506 RESID 7 (K): CB 32.984 32.984 33.100 -0.116 RESID 7 (K): H 7.976 7.976 7.841 0.135 RESID 8 (L): N 124.548 124.548 118.952 5.596 RESID 8 (L): HA 4.391 4.391 4.457 -0.066 RESID 8 (L): C 176.772 176.772 176.718 0.054 RESID 8 (L): CA 55.182 55.182 55.187 -0.005 RESID 8 (L): CB 42.475 42.475 42.554 -0.079 RESID 8 (L): H 8.283 8.283 8.039 0.244 RESID 9 (E): N 124.888 124.888 118.776 6.112 RESID 9 (E): HA 4.390 4.390 4.569 -0.179 RESID 9 (E): C 174.919 174.919 175.503 -0.584 RESID 9 (E): CA 56.472 56.472 55.233 1.239 RESID 9 (E): CB 30.611 30.611 31.855 -1.244 RESID 9 (E): H 8.679 8.679 8.616 0.063 RESID 10 (R): N 123.557 123.557 123.404 0.153 RESID 10 (R): HA 4.972 4.972 4.499 0.473 RESID 10 (R): C 175.727 175.727 175.959 -0.232 RESID 10 (R): CA 55.085 55.085 55.733 -0.649 RESID 10 (R): CB 32.545 32.545 31.854 0.691 RESID 10 (R): H 8.248 8.248 8.629 -0.381 RESID 11 (V): N 118.077 118.077 115.742 2.335 RESID 11 (V): HA 4.380 4.380 4.439 -0.059 RESID 11 (V): C 173.297 173.297 173.893 -0.596 RESID 11 (V): CA 59.586 59.586 59.719 -0.133 RESID 11 (V): CB 34.763 34.763 34.850 -0.087 RESID 11 (V): H 8.039 8.039 7.963 0.076 RESID 12 (D): N 123.786 123.786 117.823 5.963 RESID 12 (D): HA 4.951 4.951 5.093 -0.142 RESID 12 (D): CA 50.599 50.599 51.958 -1.359 RESID 12 (D): CB 41.388 41.388 43.755 -2.367 RESID 12 (D): H 8.313 8.313 8.287 0.026 RESID 13 (P): C 177.705 177.705 177.929 -0.224 RESID 13 (P): CA 64.739 64.739 64.353 0.386 RESID 13 (P): CB 31.622 31.622 32.035 -0.413 RESID 14 (T): N 109.188 109.188 114.694 -5.506 RESID 14 (T): HA 4.252 4.252 4.028 0.224 RESID 14 (T): C 176.733 176.733 175.369 1.364 RESID 14 (T): CA 63.996 63.996 65.468 -1.472 RESID 14 (T): CB 69.270 69.270 68.847 0.423 RESID 14 (T): H 8.413 8.413 8.037 0.376 RESID 15 (T): N 108.904 108.904 109.283 -0.379 RESID 15 (T): HA 4.733 4.733 4.598 0.135 RESID 15 (T): C 177.174 177.174 174.775 2.399 RESID 15 (T): CA 61.589 61.589 61.171 0.418 RESID 15 (T): CB 70.654 70.654 70.358 0.296 RESID 15 (T): H 7.413 7.413 7.980 -0.567 RESID 16 (V): N 122.387 122.387 123.250 -0.863 RESID 16 (V): HA 4.198 4.198 3.778 0.420 RESID 16 (V): C 175.683 175.683 175.383 0.300 RESID 16 (V): CA 64.452 64.452 65.198 -0.746 RESID 16 (V): CB 31.501 31.501 32.257 -0.756 RESID 16 (V): H 7.143 7.143 7.423 -0.280 RESID 17 (R): N 115.917 115.917 116.155 -0.238 RESID 17 (R): HA 4.271 4.271 4.416 -0.145 RESID 17 (R): C 175.861 175.861 178.306 -2.445 RESID 17 (R): CA 57.050 57.050 57.968 -0.918 RESID 17 (R): CB 30.026 30.026 29.906 0.120 RESID 17 (R): H 8.227 8.227 8.330 -0.103 RESID 18 (Q): N 117.044 117.044 117.923 -0.879 RESID 18 (Q): HA 4.399 4.399 4.316 0.083 RESID 18 (Q): C 175.506 175.506 175.571 -0.065 RESID 18 (Q): CA 57.139 57.139 57.738 -0.599 RESID 18 (Q): CB 30.809 30.809 29.410 1.399 RESID 18 (Q): H 7.765 7.765 8.183 -0.418 RESID 19 (E): N 118.659 118.659 119.029 -0.370 RESID 19 (E): HA 4.559 4.559 4.474 0.085 RESID 19 (E): C 175.081 175.081 174.767 0.314 RESID 19 (E): CA 55.182 55.182 56.059 -0.877 RESID 19 (E): CB 32.391 32.391 32.114 0.277 RESID 19 (E): H 8.070 8.070 8.062 0.008 RESID 20 (G): N 113.694 113.694 112.259 1.435 RESID 20 (G): C 174.150 174.150 172.385 1.765 RESID 20 (G): CA 44.548 44.548 44.832 -0.284 RESID 20 (G): H 8.933 8.933 8.118 0.815 RESID 21 (P): HA 3.673 3.673 4.242 -0.569 RESID 21 (P): C 176.703 176.703 177.004 -0.301 RESID 21 (P): CA 64.881 64.881 64.807 0.074 RESID 21 (P): CB 30.037 30.037 31.211 -1.174 RESID 22 (W): N 117.898 117.898 115.848 2.050 RESID 22 (W): HA 4.315 4.315 4.654 -0.339 RESID 22 (W): C 174.965 174.965 176.742 -1.777 RESID 22 (W): CA 60.521 60.521 58.126 2.395 RESID 22 (W): CB 29.271 29.271 28.702 0.569 RESID 22 (W): H 8.759 8.759 8.115 0.644 RESID 23 (A): N 120.887 120.887 122.041 -1.154 RESID 23 (A): HA 3.924 3.924 4.599 -0.675 RESID 23 (A): C 177.520 177.520 178.388 -0.868 RESID 23 (A): CA 54.781 54.781 53.193 1.588 RESID 23 (A): CB 18.548 18.548 19.491 -0.944 RESID 23 (A): H 7.232 7.232 7.123 0.109 RESID 24 (D): N 115.176 115.176 118.724 -3.548 RESID 24 (D): HA 5.186 5.186 5.073 0.113 RESID 24 (D): C 176.860 176.860 176.265 0.595 RESID 24 (D): CA 49.620 49.620 51.878 -2.258 RESID 24 (D): CB 41.487 41.487 41.927 -0.440 RESID 24 (D): H 7.718 7.718 7.595 0.123 RESID 25 (P): HA 4.299 4.299 4.320 -0.021 RESID 25 (P): C 177.445 177.445 177.782 -0.337 RESID 25 (P): CA 64.481 64.481 64.753 -0.272 RESID 25 (P): CB 31.896 31.896 32.026 -0.130 RESID 26 (A): N 120.150 120.150 119.656 0.494 RESID 26 (A): HA 4.305 4.305 4.237 0.068 RESID 26 (A): C 179.061 179.061 178.190 0.871 RESID 26 (A): CA 53.847 53.847 53.711 0.136 RESID 26 (A): CB 18.252 18.252 18.234 0.018 RESID 26 (A): H 8.158 8.158 8.265 -0.107 RESID 27 (Q): N 117.617 117.617 116.564 1.053 RESID 27 (Q): HA 4.695 4.695 4.305 0.390 RESID 27 (Q): C 175.309 175.309 176.134 -0.825 RESID 27 (Q): CA 54.258 54.258 55.408 -1.151 RESID 27 (Q): CB 28.732 28.732 28.298 0.434 RESID 27 (Q): H 7.732 7.732 7.538 0.194 RESID 28 (A): N 122.069 122.069 122.863 -0.794 RESID 28 (A): HA 4.381 4.381 4.275 0.106 RESID 28 (A): C 176.358 176.358 177.784 -1.426 RESID 28 (A): CA 55.582 55.582 54.390 1.192 RESID 28 (A): CB 20.921 20.921 19.049 1.872 RESID 28 (A): H 6.996 6.996 7.322 -0.326 RESID 29 (V): N 114.478 114.478 118.427 -3.949 RESID 29 (V): HA 4.707 4.707 4.398 0.309 RESID 29 (V): C 176.252 176.252 175.279 0.973 RESID 29 (V): CA 61.989 61.989 61.241 0.748 RESID 29 (V): CB 31.600 31.600 32.722 -1.122 RESID 29 (V): H 7.868 7.868 7.842 0.026 RESID 30 (V): N 129.718 129.718 124.288 5.430 RESID 30 (V): HA 4.387 4.387 4.612 -0.225 RESID 30 (V): C 175.107 175.107 175.100 0.007 RESID 30 (V): CA 60.743 60.743 59.101 1.642 RESID 30 (V): CB 35.258 35.258 35.491 -0.233 RESID 30 (V): H 9.556 9.556 8.489 1.067 RESID 31 (Q): N 129.372 129.372 124.950 4.422 RESID 31 (Q): HA 4.141 4.141 4.388 -0.247 RESID 31 (Q): C 176.413 176.413 175.972 0.441 RESID 31 (Q): CA 57.050 57.050 56.723 0.327 RESID 31 (Q): CB 27.051 27.051 28.716 -1.665 RESID 31 (Q): H 9.153 9.153 8.776 0.377 RESID 32 (T): N 119.775 119.775 117.739 2.036 RESID 32 (T): HA 4.392 4.392 4.510 -0.118 RESID 32 (T): C 174.102 174.102 174.594 -0.492 RESID 32 (T): CA 61.678 61.678 61.767 -0.089 RESID 32 (T): CB 68.775 68.775 70.243 -1.468 RESID 32 (T): H 8.266 8.266 8.030 0.236 RESID 33 (G): N 111.761 111.761 109.904 1.857 RESID 33 (G): C 170.586 170.586 173.029 -2.443 RESID 33 (G): CA 45.082 45.082 42.689 2.393 RESID 33 (G): H 7.997 7.997 7.396 0.601 RESID 34 (P): C 176.674 176.674 176.361 0.313 RESID 34 (P): CA 64.881 64.881 63.766 1.115 RESID 34 (P): CB 31.361 31.361 32.030 -0.669 RESID 35 (N): N 117.681 117.681 114.536 3.145 RESID 35 (N): HA 4.854 4.854 4.796 0.058 RESID 35 (N): C 173.262 173.262 173.039 0.223 RESID 35 (N): CA 52.123 52.123 53.009 -0.886 RESID 35 (N): CB 39.756 39.756 39.148 0.608 RESID 35 (N): H 8.649 8.649 8.139 0.510 RESID 36 (Q): N 119.276 119.276 115.466 3.810 RESID 36 (Q): HA 5.567 5.567 5.193 0.374 RESID 36 (Q): C 173.292 173.292 173.059 0.233 RESID 36 (Q): CA 54.603 54.603 54.607 -0.004 RESID 36 (Q): CB 33.874 33.874 32.589 1.285 RESID 36 (Q): H 6.953 6.953 7.066 -0.113 RESID 37 (Y): N 125.339 125.339 117.492 7.847 RESID 37 (Y): HA 5.064 5.064 5.101 -0.037 RESID 37 (Y): C 174.321 174.321 175.006 -0.685 RESID 37 (Y): CA 56.472 56.472 56.524 -0.052 RESID 37 (Y): CB 40.696 40.696 42.391 -1.695 RESID 37 (Y): H 8.898 8.898 8.728 0.170 RESID 38 (T): N 121.935 121.935 120.099 1.836 RESID 38 (T): HA 5.098 5.098 4.539 0.559 RESID 38 (T): C 172.253 172.253 173.893 -1.640 RESID 38 (T): CA 61.589 61.589 61.939 -0.350 RESID 38 (T): CB 69.764 69.764 68.481 1.283 RESID 38 (T): H 9.592 9.592 8.972 0.620 RESID 39 (V): N 126.189 126.189 128.559 -2.370 RESID 39 (V): HA 5.101 5.101 3.916 1.185 RESID 39 (V): C 174.612 174.612 174.266 0.346 RESID 39 (V): CA 59.631 59.631 62.308 -2.677 RESID 39 (V): CB 34.071 34.071 32.132 1.939 RESID 39 (V): H 8.710 8.710 7.972 0.738 RESID 40 (Y): N 130.243 130.243 125.820 4.423 RESID 40 (Y): HA 4.641 4.641 5.027 -0.386 RESID 40 (Y): C 174.840 174.840 175.860 -1.020 RESID 40 (Y): CA 58.652 58.652 56.619 2.033 RESID 40 (Y): CB 36.840 36.840 40.038 -3.198 RESID 40 (Y): H 9.139 9.139 7.722 1.417 RESID 41 (V): N 124.415 124.415 119.247 5.168 RESID 41 (V): HA 5.340 5.340 4.851 0.489 RESID 41 (V): C 175.680 175.680 174.114 1.566 RESID 41 (V): CA 60.254 60.254 60.244 0.010 RESID 41 (V): CB 34.862 34.862 35.582 -0.720 RESID 41 (V): H 8.686 8.686 9.418 -0.732 RESID 42 (L): N 129.148 129.148 126.457 2.691 RESID 42 (L): HA 5.146 5.146 5.104 0.042 RESID 42 (L): C 175.161 175.161 175.490 -0.329 RESID 42 (L): CA 52.779 52.779 54.304 -1.525 RESID 42 (L): CB 45.639 45.639 46.023 -0.384 RESID 42 (L): H 9.694 9.694 8.535 1.159 RESID 43 (A): N 130.434 130.434 127.870 2.564 RESID 43 (A): HA 4.722 4.722 4.396 0.326 RESID 43 (A): C 173.292 173.292 175.131 -1.839 RESID 43 (A): CA 50.154 50.154 51.540 -1.386 RESID 43 (A): CB 20.130 20.130 21.298 -1.168 RESID 43 (A): H 8.679 8.679 8.122 0.557 RESID 44 (F): N 118.472 118.472 120.210 -1.738 RESID 44 (F): HA 5.209 5.209 4.704 0.505 RESID 44 (F): C 172.698 172.698 174.164 -1.466 RESID 44 (F): CA 54.125 54.125 55.448 -1.323 RESID 44 (F): CB 42.673 42.673 40.135 2.538 RESID 44 (F): H 7.756 7.756 6.845 0.911 RESID 45 (A): N 122.901 122.901 122.250 0.651 RESID 45 (A): HA 3.413 3.413 4.248 -0.835 RESID 45 (A): C 177.267 177.267 176.665 0.602 RESID 45 (A): CA 46.283 46.283 52.225 -5.942 RESID 45 (A): CB 15.780 15.780 18.798 -3.018 RESID 45 (A): H 9.739 9.739 8.405 1.334 RESID 46 (F): N 128.515 128.515 117.159 11.356 RESID 46 (F): HA 5.220 5.220 4.727 0.493 RESID 46 (F): C 173.387 173.387 174.965 -1.578 RESID 46 (F): CA 60.031 60.031 55.874 4.157 RESID 46 (F): CB 40.399 40.399 38.683 1.716 RESID 46 (F): H 7.994 7.994 7.199 0.795 RESID 47 (G): N 113.741 113.741 111.119 2.622 RESID 47 (G): C 167.774 167.774 172.321 -4.547 RESID 47 (G): CA 45.235 45.235 44.341 0.894 RESID 47 (G): H 7.796 7.796 7.960 -0.164 RESID 48 (Y): N 119.637 119.637 120.291 -0.654 RESID 48 (Y): HA 5.338 5.338 4.742 0.596 RESID 48 (Y): C 175.042 175.042 174.910 0.132 RESID 48 (Y): CA 56.294 56.294 57.609 -1.315 RESID 48 (Y): CB 41.962 41.962 40.884 1.078 RESID 48 (Y): H 8.370 8.370 8.463 -0.093 RESID 49 (Q): N 121.776 121.776 122.831 -1.055 RESID 49 (Q): HA 4.817 4.817 4.890 -0.073 RESID 49 (Q): CA 52.334 52.334 53.410 -1.076 RESID 49 (Q): CB 33.874 33.874 29.299 4.575 RESID 49 (Q): H 9.163 9.163 8.276 0.887 RESID 50 (P): HA 4.742 4.742 4.605 0.137 RESID 50 (P): C 174.271 174.271 176.030 -1.759 RESID 50 (P): CA 62.790 62.790 62.747 0.043 RESID 50 (P): CB 34.665 34.665 32.357 2.308 RESID 51 (N): N 113.755 113.755 115.835 -2.080 RESID 51 (N): HA 5.080 5.080 4.979 0.101 RESID 51 (N): CA 50.999 50.999 51.343 -0.344 RESID 51 (N): CB 40.696 40.696 38.111 2.586 RESID 51 (N): H 8.229 8.229 8.438 -0.209 RESID 52 (P): HA 5.271 5.271 4.445 0.826 RESID 52 (P): C 176.525 176.525 175.729 0.796 RESID 52 (P): CA 63.591 63.591 62.876 0.715 RESID 52 (P): CB 34.907 34.907 30.132 4.775 RESID 53 (I): N 120.452 120.452 124.220 -3.768 RESID 53 (I): HA 4.066 4.066 4.272 -0.206 RESID 53 (I): C 174.236 174.236 174.410 -0.174 RESID 53 (I): CA 61.500 61.500 60.508 0.992 RESID 53 (I): CB 39.905 39.905 39.801 0.103 RESID 53 (I): H 8.321 8.321 8.224 0.097 RESID 54 (E): N 129.279 129.279 129.038 0.241 RESID 54 (E): HA 5.467 5.467 4.735 0.732 RESID 54 (E): C 175.598 175.598 175.096 0.502 RESID 54 (E): CA 55.004 55.004 55.008 -0.004 RESID 54 (E): CB 30.907 30.907 31.678 -0.771 RESID 54 (E): H 8.458 8.458 8.524 -0.066 RESID 55 (V): N 115.767 115.767 125.788 -10.021 RESID 55 (V): HA 4.656 4.656 4.589 0.067 RESID 55 (V): C 172.453 172.453 173.425 -0.972 RESID 55 (V): CA 56.739 56.739 57.672 -0.933 RESID 55 (V): CB 33.972 33.972 34.124 -0.152 RESID 55 (V): H 8.492 8.492 8.975 -0.483 RESID 56 (P): HA 4.667 4.667 4.735 -0.068 RESID 56 (P): C 177.445 177.445 176.995 0.450 RESID 56 (P): CA 61.678 61.678 62.353 -0.675 RESID 56 (P): CB 31.995 31.995 31.695 0.300 RESID 57 (Q): N 122.020 122.020 124.777 -2.757 RESID 57 (Q): HA 3.890 3.890 4.063 -0.173 RESID 57 (Q): C 176.735 176.735 176.799 -0.064 RESID 57 (Q): CA 56.872 56.872 56.410 0.462 RESID 57 (Q): CB 27.842 27.842 28.717 -0.875 RESID 57 (Q): H 8.466 8.466 8.103 0.363 RESID 58 (G): N 112.805 112.805 111.302 1.503 RESID 58 (G): C 172.686 172.686 173.404 -0.718 RESID 58 (G): CA 46.372 46.372 45.057 1.315 RESID 58 (G): H 8.713 8.713 8.800 -0.087 RESID 59 (A): N 122.839 122.839 124.515 -1.676 RESID 59 (A): HA 4.551 4.551 4.565 -0.014 RESID 59 (A): C 176.659 176.659 176.053 0.606 RESID 59 (A): CA 50.732 50.732 51.258 -0.526 RESID 59 (A): CB 20.724 20.724 21.413 -0.688 RESID 59 (A): H 6.982 6.982 7.364 -0.382 RESID 60 (E): N 123.390 123.390 119.725 3.665 RESID 60 (E): HA 4.307 4.307 4.344 -0.037 RESID 60 (E): C 173.876 173.876 175.636 -1.760 RESID 60 (E): CA 56.828 56.828 56.791 0.037 RESID 60 (E): CB 30.314 30.314 30.904 -0.590 RESID 60 (E): H 8.260 8.260 8.365 -0.105 RESID 61 (I): N 130.883 130.883 122.242 8.641 RESID 61 (I): HA 4.822 4.822 4.612 0.210 RESID 61 (I): C 175.267 175.267 175.349 -0.082 RESID 61 (I): CA 57.423 57.423 58.942 -1.519 RESID 61 (I): CB 35.752 35.752 39.527 -3.775 RESID 61 (I): H 9.103 9.103 8.464 0.639 RESID 62 (V): N 127.879 127.879 127.598 0.281 RESID 62 (V): HA 4.348 4.348 4.724 -0.376 RESID 62 (V): C 175.598 175.598 175.588 0.010 RESID 62 (V): CA 60.743 60.743 61.130 -0.387 RESID 62 (V): CB 31.204 31.204 32.139 -0.935 RESID 62 (V): H 8.992 8.992 8.761 0.231 RESID 63 (F): N 125.354 125.354 129.183 -3.829 RESID 63 (F): HA 4.993 4.993 4.559 0.434 RESID 63 (F): C 175.507 175.507 175.182 0.325 RESID 63 (F): CA 57.807 57.807 59.441 -1.634 RESID 63 (F): CB 39.608 39.608 40.068 -0.460 RESID 63 (F): H 9.521 9.521 8.859 0.662 RESID 64 (K): N 123.471 123.471 122.792 0.679 RESID 64 (K): HA 5.093 5.093 5.222 -0.129 RESID 64 (K): C 175.877 175.877 175.645 0.232 RESID 64 (K): CA 54.381 54.381 55.356 -0.975 RESID 64 (K): CB 33.069 33.069 34.228 -1.159 RESID 64 (K): H 8.977 8.977 8.654 0.323 RESID 65 (I): N 125.792 125.792 125.415 0.377 RESID 65 (I): HA 5.803 5.803 5.332 0.471 RESID 65 (I): C 175.724 175.724 175.578 0.146 RESID 65 (I): CA 59.764 59.764 60.222 -0.458 RESID 65 (I): CB 41.388 41.388 40.870 0.518 RESID 65 (I): H 9.390 9.390 8.417 0.973 RESID 66 (T): N 119.455 119.455 117.610 1.845 RESID 66 (T): HA 4.583 4.583 4.448 0.135 RESID 66 (T): C 170.978 170.978 172.207 -1.229 RESID 66 (T): CA 61.233 61.233 61.012 0.221 RESID 66 (T): CB 70.456 70.456 69.361 1.095 RESID 66 (T): H 8.176 8.176 7.840 0.336 RESID 67 (S): N 115.523 115.523 120.966 -5.443 RESID 67 (S): HA 6.316 6.316 4.999 1.317 RESID 67 (S): C 174.516 174.516 172.788 1.728 RESID 67 (S): CA 51.222 51.222 56.309 -5.087 RESID 67 (S): CB 66.501 66.501 66.124 0.377 RESID 67 (S): H 7.190 7.190 8.513 -1.323 RESID 68 (P): HA 4.828 4.828 4.423 0.405 RESID 68 (P): C 174.360 174.360 175.796 -1.436 RESID 68 (P): CA 62.568 62.568 64.894 -2.326 RESID 68 (P): CB 32.489 32.489 32.227 0.262 RESID 69 (D): N 120.505 120.505 117.923 2.582 RESID 69 (D): HA 4.748 4.748 4.878 -0.130 RESID 69 (D): C 173.775 173.775 174.376 -0.601 RESID 69 (D): CA 55.449 55.449 54.211 1.238 RESID 69 (D): CB 41.981 41.981 40.676 1.305 RESID 69 (D): H 8.594 8.594 8.367 0.227 RESID 70 (V): N 120.074 120.074 115.633 4.441 RESID 70 (V): HA 4.574 4.574 4.336 0.238 RESID 70 (V): C 174.866 174.866 174.099 0.767 RESID 70 (V): CA 59.231 59.231 60.285 -1.054 RESID 70 (V): CB 35.060 35.060 35.297 -0.236 RESID 70 (V): H 10.855 10.855 7.733 3.122 RESID 71 (I): N 121.272 121.272 121.794 -0.522 RESID 71 (I): HA 4.438 4.438 3.773 0.665 RESID 71 (I): CA 62.434 62.434 60.596 1.838 RESID 71 (I): CB 38.521 38.521 37.795 0.726 RESID 71 (I): H 7.670 7.670 8.158 -0.488 RESID 73 (G): C 172.580 172.580 173.051 -0.471 RESID 73 (G): CA 44.414 44.414 44.196 0.218 RESID 74 (F): N 123.714 123.714 118.166 5.548 RESID 74 (F): HA 4.285 4.285 4.942 -0.657 RESID 74 (F): C 171.502 171.502 173.841 -2.339 RESID 74 (F): CA 58.697 58.697 54.855 3.842 RESID 74 (F): CB 40.795 40.795 40.795 0.000 RESID 74 (F): H 8.712 8.712 7.137 1.575 RESID 75 (H): N 124.835 124.835 120.998 3.837 RESID 75 (H): HA 5.458 5.458 4.704 0.754 RESID 75 (H): C 172.817 172.817 174.398 -1.581 RESID 75 (H): CA 52.423 52.423 55.712 -3.289 RESID 75 (H): CB 29.523 29.523 31.150 -1.627 RESID 75 (H): H 7.786 7.786 8.624 -0.838 RESID 76 (V): N 124.569 124.569 126.391 -1.822 RESID 76 (V): HA 4.293 4.293 3.913 0.380 RESID 76 (V): C 175.843 175.843 174.294 1.549 RESID 76 (V): CA 60.699 60.699 59.956 0.743 RESID 76 (V): CB 30.368 30.368 35.574 -5.206 RESID 76 (V): H 6.558 6.558 8.180 -1.622 RESID 77 (E): N 132.091 132.091 123.369 8.722 RESID 77 (E): HA 3.889 3.889 4.032 -0.143 RESID 77 (E): C 176.941 176.941 177.729 -0.788 RESID 77 (E): CA 58.697 58.697 56.971 1.726 RESID 77 (E): CB 30.215 30.215 30.095 0.120 RESID 77 (E): H 8.977 8.977 8.059 0.918 RESID 78 (G): N 111.143 111.143 108.656 2.487 RESID 78 (G): C 174.152 174.152 174.036 0.116 RESID 78 (G): CA 45.260 45.260 46.421 -1.161 RESID 78 (G): H 8.052 8.052 8.749 -0.697 RESID 79 (T): N 109.705 109.705 117.938 -8.233 RESID 79 (T): HA 4.949 4.949 4.517 0.432 RESID 79 (T): C 173.397 173.397 173.950 -0.553 RESID 79 (T): CA 60.076 60.076 60.743 -0.667 RESID 79 (T): CB 72.829 72.829 71.520 1.308 RESID 79 (T): H 7.810 7.810 7.824 -0.014 RESID 80 (N): N 116.427 116.427 122.567 -6.140 RESID 80 (N): HA 4.920 4.920 4.790 0.130 RESID 80 (N): C 175.665 175.665 175.035 0.630 RESID 80 (N): CA 52.023 52.023 53.366 -1.343 RESID 80 (N): CB 37.532 37.532 37.780 -0.248 RESID 80 (N): H 7.856 7.856 8.703 -0.847 RESID 81 (I): N 121.552 121.552 121.127 0.425 RESID 81 (I): HA 3.797 3.797 4.027 -0.230 RESID 81 (I): C 176.564 176.564 174.946 1.618 RESID 81 (I): CA 62.523 62.523 62.117 0.406 RESID 81 (I): CB 38.101 38.101 38.619 -0.518 RESID 81 (I): H 8.493 8.493 7.905 0.588 RESID 82 (N): N 131.507 131.507 128.334 3.173 RESID 82 (N): HA 5.151 5.151 4.880 0.271 RESID 82 (N): C 173.025 173.025 174.272 -1.247 RESID 82 (N): CA 54.267 54.267 51.717 2.550 RESID 82 (N): CB 39.806 39.806 38.479 1.327 RESID 82 (N): H 8.911 8.911 8.410 0.501 RESID 83 (V): N 120.866 120.866 118.447 2.419 RESID 83 (V): HA 4.665 4.665 4.456 0.209 RESID 83 (V): C 173.954 173.954 174.137 -0.183 RESID 83 (V): CA 60.120 60.120 61.410 -1.290 RESID 83 (V): CB 35.653 35.653 32.207 3.446 RESID 83 (V): H 8.356 8.356 8.126 0.230 RESID 84 (E): N 125.997 125.997 126.407 -0.410 RESID 84 (E): HA 4.587 4.587 4.507 0.080 RESID 84 (E): C 174.600 174.600 174.584 0.016 RESID 84 (E): CA 56.027 56.027 56.367 -0.340 RESID 84 (E): CB 30.809 30.809 31.981 -1.172 RESID 84 (E): H 8.534 8.534 8.473 0.061 RESID 85 (V): N 125.888 125.888 124.184 1.704 RESID 85 (V): HA 4.049 4.049 4.354 -0.305 RESID 85 (V): C 173.256 173.256 174.574 -1.318 RESID 85 (V): CA 61.517 61.517 60.868 0.649 RESID 85 (V): CB 32.786 32.786 35.694 -2.908 RESID 85 (V): H 8.782 8.782 8.495 0.287 RESID 86 (L): N 128.745 128.745 125.122 3.623 RESID 86 (L): HA 4.801 4.801 4.340 0.461 RESID 86 (L): CA 51.934 51.934 53.724 -1.790 RESID 86 (L): CB 42.410 42.410 40.965 1.445 RESID 86 (L): H 9.131 9.131 8.392 0.739 RESID 87 (P): HA 4.664 4.664 4.528 0.136 RESID 87 (P): C 178.454 178.454 177.608 0.846 RESID 87 (P): CA 62.612 62.612 62.998 -0.386 RESID 87 (P): CB 31.205 31.205 32.388 -1.183 RESID 88 (G): N 112.804 112.804 108.756 4.048 RESID 88 (G): C 173.451 173.451 173.148 0.303 RESID 88 (G): CA 45.082 45.082 45.178 -0.096 RESID 88 (G): H 9.103 9.103 8.576 0.527 RESID 89 (E): N 118.355 118.355 116.493 1.862 RESID 89 (E): HA 5.100 5.100 4.594 0.506 RESID 89 (E): C 176.719 176.719 174.284 2.435 RESID 89 (E): CA 54.247 54.247 54.228 0.019 RESID 89 (E): CB 32.863 32.863 32.935 -0.072 RESID 89 (E): H 7.764 7.764 7.552 0.212 RESID 90 (V): N 127.142 127.142 121.254 5.888 RESID 90 (V): HA 4.500 4.500 4.827 -0.327 RESID 90 (V): C 176.838 176.838 175.978 0.860 RESID 90 (V): CA 61.856 61.856 61.509 0.347 RESID 90 (V): CB 33.138 33.138 32.221 0.917 RESID 90 (V): H 8.830 8.830 8.113 0.717 RESID 91 (S): N 127.859 127.859 123.257 4.602 RESID 91 (S): HA 4.924 4.924 4.695 0.229 RESID 91 (S): C 173.015 173.015 173.596 -0.581 RESID 91 (S): CA 58.118 58.118 58.164 -0.046 RESID 91 (S): CB 63.931 63.931 64.287 -0.356 RESID 91 (S): H 9.710 9.710 8.358 1.352 RESID 92 (T): N 122.627 122.627 117.825 4.802 RESID 92 (T): HA 5.682 5.682 5.383 0.299 RESID 92 (T): C 174.480 174.480 173.900 0.580 RESID 92 (T): CA 61.856 61.856 61.627 0.229 RESID 92 (T): CB 70.160 70.160 70.620 -0.460 RESID 92 (T): H 8.864 8.864 8.237 0.627 RESID 93 (V): N 126.698 126.698 125.028 1.670 RESID 93 (V): HA 4.507 4.507 4.447 0.060 RESID 93 (V): C 173.002 173.002 175.113 -2.111 RESID 93 (V): CA 60.654 60.654 61.696 -1.042 RESID 93 (V): CB 35.653 35.653 35.068 0.585 RESID 93 (V): H 8.806 8.806 8.394 0.412 RESID 94 (R): N 126.396 126.396 126.833 -0.437 RESID 94 (R): HA 5.890 5.890 5.113 0.777 RESID 94 (R): C 175.885 175.885 175.298 0.587 RESID 94 (R): CA 54.381 54.381 54.797 -0.416 RESID 94 (R): CB 32.588 32.588 28.930 3.658 RESID 94 (R): H 8.630 8.630 8.736 -0.106 RESID 95 (Y): N 126.390 126.390 122.487 3.903 RESID 95 (Y): HA 4.320 4.320 4.657 -0.337 RESID 95 (Y): C 172.683 172.683 174.303 -1.620 RESID 95 (Y): CA 59.586 59.586 57.535 2.051 RESID 95 (Y): CB 44.453 44.453 40.135 4.318 RESID 95 (Y): H 9.623 9.623 7.917 1.706 RESID 96 (T): N 121.396 121.396 119.863 1.533 RESID 96 (T): HA 4.684 4.684 4.667 0.017 RESID 96 (T): C 172.729 172.729 173.039 -0.310 RESID 96 (T): CA 61.322 61.322 60.225 1.097 RESID 96 (T): CB 70.160 70.160 70.359 -0.199 RESID 96 (T): H 6.742 6.742 7.917 -1.175 RESID 97 (F): N 126.539 126.539 126.549 -0.010 RESID 97 (F): HA 4.453 4.453 4.678 -0.225 RESID 97 (F): C 176.075 176.075 175.758 0.317 RESID 97 (F): CA 58.207 58.207 56.818 1.389 RESID 97 (F): CB 39.908 39.908 41.655 -1.747 RESID 97 (F): H 8.933 8.933 8.679 0.254 RESID 98 (K): N 123.417 123.417 118.444 4.973 RESID 98 (K): HA 4.393 4.393 4.472 -0.079 RESID 98 (K): C 175.939 175.939 175.832 0.107 RESID 98 (K): CA 56.783 56.783 56.308 0.475 RESID 98 (K): CB 32.984 32.984 33.997 -1.013 RESID 98 (K): H 8.604 8.604 8.855 -0.251 RESID 99 (R): N 118.424 118.424 119.715 -1.291 RESID 99 (R): HA 5.020 5.020 4.582 0.438 RESID 99 (R): C 174.332 174.332 173.214 1.118 RESID 99 (R): CA 52.601 52.601 53.629 -1.028 RESID 99 (R): CB 31.600 31.600 31.708 -0.108 RESID 99 (R): H 7.801 7.801 7.592 0.209 RESID 100 (P): HA 4.383 4.383 4.335 0.048 RESID 100 (P): C 175.190 175.190 176.556 -1.366 RESID 100 (P): CA 62.568 62.568 62.545 0.023 RESID 100 (P): CB 32.588 32.588 32.185 0.403 RESID 101 (G): N 108.626 108.626 107.872 0.754 RESID 101 (G): C 171.375 171.375 171.918 -0.543 RESID 101 (G): CA 44.103 44.103 44.855 -0.752 RESID 101 (G): H 8.685 8.685 7.853 0.832 RESID 102 (E): N 119.327 119.327 121.789 -2.462 RESID 102 (E): HA 5.151 5.151 4.636 0.515 RESID 102 (E): C 176.066 176.066 175.637 0.429 RESID 102 (E): CA 55.404 55.404 54.855 0.549 RESID 102 (E): CB 31.204 31.204 31.122 0.082 RESID 102 (E): H 8.144 8.144 8.427 -0.283 RESID 103 (Y): N 125.807 125.807 121.005 4.802 RESID 103 (Y): HA 4.646 4.646 4.862 -0.216 RESID 103 (Y): C 174.711 174.711 173.359 1.352 RESID 103 (Y): CA 56.338 56.338 56.828 -0.490 RESID 103 (Y): CB 40.189 40.189 41.305 -1.116 RESID 103 (Y): H 9.687 9.687 7.848 1.839 RESID 104 (R): N 124.463 124.463 120.248 4.215 RESID 104 (R): HA 4.627 4.627 4.544 0.083 RESID 104 (R): C 174.570 174.570 175.275 -0.705 RESID 104 (R): CA 56.765 56.765 55.062 1.703 RESID 104 (R): CB 31.698 31.698 32.857 -1.159 RESID 104 (R): H 8.902 8.902 8.405 0.497 RESID 105 (I): N 124.589 124.589 117.791 6.798 RESID 105 (I): HA 4.369 4.369 3.876 0.493 RESID 105 (I): C 175.576 175.576 174.554 1.022 RESID 105 (I): CA 59.935 59.935 62.550 -2.615 RESID 105 (I): CB 39.811 39.811 38.143 1.668 RESID 105 (I): H 8.289 8.289 8.546 -0.257 RESID 106 (I): N 121.777 121.777 125.479 -3.702 RESID 106 (I): HA 5.038 5.038 4.421 0.617 RESID 106 (I): CA 59.223 59.223 60.242 -1.019 RESID 106 (I): CB 42.475 42.475 40.025 2.450 RESID 106 (I): H 8.765 8.765 8.529 0.236 RESID 109 (Q): HA 4.122 4.122 4.535 -0.413 RESID 109 (Q): C 175.724 175.724 175.319 0.405 RESID 109 (Q): CA 56.472 56.472 54.740 1.732 RESID 109 (Q): CB 29.128 29.128 30.654 -1.526 RESID 110 (Y): N 120.856 120.856 122.347 -1.491 RESID 110 (Y): HA 4.489 4.489 4.635 -0.146 RESID 110 (Y): CA 57.985 57.985 57.608 0.377 RESID 110 (Y): CB 37.927 37.927 37.523 0.404 RESID 110 (Y): H 8.191 8.191 8.533 -0.342 RESID 111 (C): N 120.561 120.561 119.905 0.656 RESID 111 (C): HA 4.383 4.383 4.310 0.073 RESID 111 (C): C 174.692 174.692 173.709 0.983 RESID 111 (C): CA 58.617 58.617 59.375 -0.758 RESID 111 (C): CB 27.976 27.976 28.867 -0.891 RESID 111 (C): H 8.166 8.166 8.202 -0.036 RESID 112 (G): N 111.467 111.467 108.909 2.558 RESID 112 (G): C 173.900 173.900 172.118 1.782 RESID 112 (G): CA 45.145 45.145 44.924 0.221 RESID 112 (G): H 8.239 8.239 7.926 0.313 RESID 113 (L): N 122.150 122.150 120.143 2.007 RESID 113 (L): HA 4.324 4.324 4.676 -0.352 RESID 113 (L): C 178.068 178.068 175.970 2.098 RESID 113 (L): CA 55.718 55.718 54.031 1.687 RESID 113 (L): CB 42.079 42.079 43.654 -1.575 RESID 113 (L): H 8.179 8.179 8.286 -0.107 RESID 114 (G): N 109.278 109.278 112.904 -3.626 RESID 114 (G): C 174.142 174.142 173.957 0.185 RESID 114 (G): CA 45.349 45.349 44.852 0.497 RESID 114 (G): H 8.393 8.393 8.571 -0.178 RESID 117 (N): N 120.387 120.387 116.204 4.183 RESID 117 (N): HA 4.678 4.678 4.291 0.387 RESID 117 (N): C 174.422 174.422 174.628 -0.206 RESID 117 (N): CA 53.179 53.179 53.100 0.079 RESID 117 (N): CB 39.015 39.015 38.457 0.558 RESID 117 (N): H 8.522 8.522 8.516 0.006 RESID 118 (M): N 120.526 120.526 121.383 -0.857 RESID 118 (M): C 173.321 173.321 175.811 -2.490 RESID 118 (M): CA 55.360 55.360 55.988 -0.628 RESID 118 (M): CB 34.467 34.467 33.446 1.021 RESID 118 (M): H 7.981 7.981 8.492 -0.511 RESID 119 (F): N 119.704 119.704 119.557 0.147 RESID 119 (F): HA 5.822 5.822 4.660 1.162 RESID 119 (F): C 174.894 174.894 176.340 -1.446 RESID 119 (F): CA 56.116 56.116 56.767 -0.651 RESID 119 (F): CB 42.377 42.377 38.946 3.431 RESID 119 (F): H 8.068 8.068 8.183 -0.115 RESID 120 (G): N 109.869 109.869 111.812 -1.943 RESID 120 (G): C 172.817 172.817 172.825 -0.008 RESID 120 (G): CA 44.281 44.281 44.484 -0.204 RESID 120 (G): H 8.984 8.984 8.780 0.204 RESID 121 (T): N 115.820 115.820 114.566 1.254 RESID 121 (T): HA 5.068 5.068 4.526 0.542 RESID 121 (T): C 173.062 173.062 173.190 -0.128 RESID 121 (T): CA 62.745 62.745 62.218 0.527 RESID 121 (T): CB 72.533 72.533 71.558 0.975 RESID 121 (T): H 8.123 8.123 8.212 -0.089 RESID 122 (I): N 127.420 127.420 125.384 2.036 RESID 122 (I): HA 4.835 4.835 4.215 0.620 RESID 122 (I): C 174.260 174.260 173.079 1.181 RESID 122 (I): CA 60.076 60.076 60.519 -0.443 RESID 122 (I): CB 40.399 40.399 42.793 -2.394 RESID 122 (I): H 9.152 9.152 8.472 0.680 RESID 123 (V): N 130.032 130.032 124.507 5.525 RESID 123 (V): HA 4.379 4.379 4.226 0.153 RESID 123 (V): C 174.012 174.012 174.055 -0.043 RESID 123 (V): CA 61.811 61.811 60.880 0.931 RESID 123 (V): CB 33.280 33.280 34.852 -1.572 RESID 123 (V): H 9.601 9.601 8.129 1.472 RESID 124 (V): N 128.765 128.765 127.445 1.320 RESID 124 (V): HA 4.699 4.699 4.543 0.156 RESID 124 (V): C 177.239 177.239 175.349 1.890 RESID 124 (V): CA 60.565 60.565 61.111 -0.546 RESID 124 (V): CB 31.303 31.303 33.568 -2.265 RESID 124 (V): H 9.056 9.056 7.808 1.248 RESID 125 (K): N 129.953 129.953 127.160 2.793 RESID 125 (K): HA 4.341 4.341 4.671 -0.330 RESID 125 (K): C 175.317 175.317 175.633 -0.316 RESID 125 (K): CA 55.449 55.449 53.921 1.528 RESID 125 (K): CB 33.577 33.577 33.386 0.191 RESID 125 (K): H 8.854 8.854 8.609 0.245 N HA C CA CB H RESID 3 (I): 8.773 -0.247 -0.173 -0.018 1.116 0.224 RESID 4 (P): ----- -0.602 0.984 0.697 -0.977 ----- RESID 5 (A): 4.745 -0.085 2.029 0.901 -1.318 0.705 RESID 6 (G): 0.870 ----- 0.300 -0.364 ----- 0.077 RESID 7 (K): 4.986 -0.085 0.792 0.506 -0.116 0.135 RESID 8 (L): 5.596 -0.066 0.054 -0.005 -0.079 0.244 RESID 9 (E): 6.112 -0.179 -0.584 1.239 -1.244 0.063 RESID 10 (R): 0.153 0.473 -0.232 -0.649 0.691 -0.381 RESID 11 (V): 2.335 -0.059 -0.596 -0.133 -0.087 0.076 RESID 12 (D): 5.963 -0.142 ----- -1.359 -2.367 0.026 RESID 13 (P): ----- ----- -0.224 0.386 -0.413 ----- RESID 14 (T): -5.506 0.224 1.364 -1.472 0.423 0.376 RESID 15 (T): -0.379 0.135 2.399 0.418 0.296 -0.567 RESID 16 (V): -0.863 0.420 0.300 -0.746 -0.756 -0.280 RESID 17 (R): -0.238 -0.145 -2.445 -0.918 0.120 -0.103 RESID 18 (Q): -0.879 0.083 -0.065 -0.599 1.399 -0.418 RESID 19 (E): -0.370 0.085 0.314 -0.877 0.277 0.008 RESID 20 (G): 1.435 ----- 1.765 -0.284 ----- 0.815 RESID 21 (P): ----- -0.569 -0.301 0.074 -1.174 ----- RESID 22 (W): 2.050 -0.339 -1.777 2.395 0.569 0.644 RESID 23 (A): -1.154 -0.675 -0.868 1.588 -0.944 0.109 RESID 24 (D): -3.548 0.113 0.595 -2.258 -0.440 0.123 RESID 25 (P): ----- -0.021 -0.337 -0.272 -0.130 ----- RESID 26 (A): 0.494 0.068 0.871 0.136 0.018 -0.107 RESID 27 (Q): 1.053 0.390 -0.825 -1.151 0.434 0.194 RESID 28 (A): -0.794 0.106 -1.426 1.192 1.872 -0.326 RESID 29 (V): -3.949 0.309 0.973 0.748 -1.122 0.026 RESID 30 (V): 5.430 -0.225 0.007 1.642 -0.233 1.067 RESID 31 (Q): 4.422 -0.247 0.441 0.327 -1.665 0.377 RESID 32 (T): 2.036 -0.118 -0.492 -0.089 -1.468 0.236 RESID 33 (G): 1.857 ----- -2.443 2.393 ----- 0.601 RESID 34 (P): ----- ----- 0.313 1.115 -0.669 ----- RESID 35 (N): 3.145 0.058 0.223 -0.886 0.608 0.510 RESID 36 (Q): 3.810 0.374 0.233 -0.004 1.285 -0.113 RESID 37 (Y): 7.847 -0.037 -0.685 -0.052 -1.695 0.170 RESID 38 (T): 1.836 0.559 -1.640 -0.350 1.283 0.620 RESID 39 (V): -2.370 1.185 0.346 -2.677 1.939 0.738 RESID 40 (Y): 4.423 -0.386 -1.020 2.033 -3.198 1.417 RESID 41 (V): 5.168 0.489 1.566 0.010 -0.720 -0.732 RESID 42 (L): 2.691 0.042 -0.329 -1.525 -0.384 1.159 RESID 43 (A): 2.564 0.326 -1.839 -1.386 -1.168 0.557 RESID 44 (F): -1.738 0.505 -1.466 -1.323 2.538 0.911 RESID 45 (A): 0.651 -0.835 0.602 -5.942 -3.018 1.334 RESID 46 (F): 11.356 0.493 -1.578 4.157 1.716 0.795 RESID 47 (G): 2.622 ----- -4.547 0.894 ----- -0.164 RESID 48 (Y): -0.654 0.596 0.132 -1.315 1.078 -0.093 RESID 49 (Q): -1.055 -0.073 ----- -1.076 4.575 0.887 RESID 50 (P): ----- 0.137 -1.759 0.043 2.308 ----- RESID 51 (N): -2.080 0.101 ----- -0.344 2.586 -0.209 RESID 52 (P): ----- 0.826 0.796 0.715 4.775 ----- RESID 53 (I): -3.768 -0.206 -0.174 0.992 0.103 0.097 RESID 54 (E): 0.241 0.732 0.502 -0.004 -0.771 -0.066 RESID 55 (V): -10.021 0.067 -0.972 -0.933 -0.152 -0.483 RESID 56 (P): ----- -0.068 0.450 -0.675 0.300 ----- RESID 57 (Q): -2.757 -0.173 -0.064 0.462 -0.875 0.363 RESID 58 (G): 1.503 ----- -0.718 1.315 ----- -0.087 RESID 59 (A): -1.676 -0.014 0.606 -0.526 -0.688 -0.382 RESID 60 (E): 3.665 -0.037 -1.760 0.037 -0.590 -0.105 RESID 61 (I): 8.641 0.210 -0.082 -1.519 -3.775 0.639 RESID 62 (V): 0.281 -0.376 0.010 -0.387 -0.935 0.231 RESID 63 (F): -3.829 0.434 0.325 -1.634 -0.460 0.662 RESID 64 (K): 0.679 -0.129 0.232 -0.975 -1.159 0.323 RESID 65 (I): 0.377 0.471 0.146 -0.458 0.518 0.973 RESID 66 (T): 1.845 0.135 -1.229 0.221 1.095 0.336 RESID 67 (S): -5.443 1.317 1.728 -5.087 0.377 -1.323 RESID 68 (P): ----- 0.405 -1.436 -2.326 0.262 ----- RESID 69 (D): 2.582 -0.130 -0.601 1.238 1.305 0.227 RESID 70 (V): 4.441 0.238 0.767 -1.054 -0.236 3.122 RESID 71 (I): -0.522 0.665 ----- 1.838 0.726 -0.488 RESID 73 (G): ----- ----- -0.471 0.218 ----- ----- RESID 74 (F): 5.548 -0.657 -2.339 3.842 0.000 1.575 RESID 75 (H): 3.837 0.754 -1.581 -3.289 -1.627 -0.838 RESID 76 (V): -1.822 0.380 1.549 0.743 -5.206 -1.622 RESID 77 (E): 8.722 -0.143 -0.788 1.726 0.120 0.918 RESID 78 (G): 2.487 ----- 0.116 -1.161 ----- -0.697 RESID 79 (T): -8.233 0.432 -0.553 -0.667 1.308 -0.014 RESID 80 (N): -6.140 0.130 0.630 -1.343 -0.248 -0.847 RESID 81 (I): 0.425 -0.230 1.618 0.406 -0.518 0.588 RESID 82 (N): 3.173 0.271 -1.247 2.550 1.327 0.501 RESID 83 (V): 2.419 0.209 -0.183 -1.290 3.446 0.230 RESID 84 (E): -0.410 0.080 0.016 -0.340 -1.172 0.061 RESID 85 (V): 1.704 -0.305 -1.318 0.649 -2.908 0.287 RESID 86 (L): 3.623 0.461 ----- -1.790 1.445 0.739 RESID 87 (P): ----- 0.136 0.846 -0.386 -1.183 ----- RESID 88 (G): 4.048 ----- 0.303 -0.096 ----- 0.527 RESID 89 (E): 1.862 0.506 2.435 0.019 -0.072 0.212 RESID 90 (V): 5.888 -0.327 0.860 0.347 0.917 0.717 RESID 91 (S): 4.602 0.229 -0.581 -0.046 -0.356 1.352 RESID 92 (T): 4.802 0.299 0.580 0.229 -0.460 0.627 RESID 93 (V): 1.670 0.060 -2.111 -1.042 0.585 0.412 RESID 94 (R): -0.437 0.777 0.587 -0.416 3.658 -0.106 RESID 95 (Y): 3.903 -0.337 -1.620 2.051 4.318 1.706 RESID 96 (T): 1.533 0.017 -0.310 1.097 -0.199 -1.175 RESID 97 (F): -0.010 -0.225 0.317 1.389 -1.747 0.254 RESID 98 (K): 4.973 -0.079 0.107 0.475 -1.013 -0.251 RESID 99 (R): -1.291 0.438 1.118 -1.028 -0.108 0.209 RESID 100 (P): ----- 0.048 -1.366 0.023 0.403 ----- RESID 101 (G): 0.754 ----- -0.543 -0.752 ----- 0.832 RESID 102 (E): -2.462 0.515 0.429 0.549 0.082 -0.283 RESID 103 (Y): 4.802 -0.216 1.352 -0.490 -1.116 1.839 RESID 104 (R): 4.215 0.083 -0.705 1.703 -1.159 0.497 RESID 105 (I): 6.798 0.493 1.022 -2.615 1.668 -0.257 RESID 106 (I): -3.702 0.617 ----- -1.019 2.450 0.236 RESID 109 (Q): ----- -0.413 0.405 1.732 -1.526 ----- RESID 110 (Y): -1.491 -0.146 ----- 0.377 0.404 -0.342 RESID 111 (C): 0.656 0.073 0.983 -0.758 -0.891 -0.036 RESID 112 (G): 2.558 ----- 1.782 0.221 ----- 0.313 RESID 113 (L): 2.007 -0.352 2.098 1.687 -1.575 -0.107 RESID 114 (G): -3.626 ----- 0.185 0.497 ----- -0.178 RESID 117 (N): 4.183 0.387 -0.206 0.079 0.558 0.006 RESID 118 (M): -0.857 ----- -2.490 -0.628 1.021 -0.511 RESID 119 (F): 0.147 1.162 -1.446 -0.651 3.431 -0.115 RESID 120 (G): -1.943 ----- -0.008 -0.204 ----- 0.204 RESID 121 (T): 1.254 0.542 -0.128 0.527 0.975 -0.089 RESID 122 (I): 2.036 0.620 1.181 -0.443 -2.394 0.680 RESID 123 (V): 5.525 0.153 -0.043 0.931 -1.572 1.472 RESID 124 (V): 1.320 0.156 1.890 -0.546 -2.265 1.248 RESID 125 (K): 2.793 -0.330 -0.316 1.528 0.191 0.245 DATA CS_STAT_INFO N RMS: 4.013 ppm Count: 126 Average Difference: -1.598 +/- 3.695 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 126 Average Difference: -0.130 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 112 Average Difference: 0.069 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 119 Average Difference: 0.084 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 107 Average Difference: -0.011 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 126 Average Difference: -0.258 +/- 0.728 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 124.141 1.996 RESID 2 (V): HA 4.026 4.026 4.353 -0.327 RESID 2 (V): C 176.484 176.484 174.612 1.872 RESID 2 (V): CA 62.568 62.568 62.361 0.207 RESID 2 (V): CB 32.391 32.391 30.833 1.558 RESID 2 (V): H 8.035 8.035 8.114 -0.079 RESID 3 (I): N 124.059 124.059 121.435 2.624 RESID 3 (I): HA 4.495 4.495 4.760 -0.265 RESID 3 (I): C 174.606 174.606 174.578 0.028 RESID 3 (I): CA 58.385 58.385 59.108 -0.724 RESID 3 (I): CB 38.521 38.521 38.010 0.511 RESID 3 (I): H 7.856 7.856 8.124 -0.268 RESID 4 (P): HA 4.373 4.373 5.069 -0.696 RESID 4 (P): C 176.585 176.585 175.812 0.773 RESID 4 (P): CA 63.190 63.190 62.581 0.609 RESID 4 (P): CB 31.964 31.964 32.974 -1.010 RESID 5 (A): N 125.371 125.371 120.189 5.182 RESID 5 (A): HA 4.287 4.287 4.338 -0.051 RESID 5 (A): C 178.454 178.454 176.760 1.694 RESID 5 (A): CA 52.735 52.735 51.878 0.857 RESID 5 (A): CB 19.043 19.043 20.273 -1.230 RESID 5 (A): H 8.458 8.458 8.080 0.378 RESID 6 (G): N 108.626 108.626 107.768 0.858 RESID 6 (G): C 173.996 173.996 174.301 -0.305 RESID 6 (G): CA 45.171 45.171 45.882 -0.710 RESID 6 (G): H 8.378 8.378 8.976 -0.598 RESID 7 (K): N 121.320 121.320 120.321 0.999 RESID 7 (K): HA 4.329 4.329 4.470 -0.141 RESID 7 (K): C 176.362 176.362 176.040 0.322 RESID 7 (K): CA 56.116 56.116 55.756 0.360 RESID 7 (K): CB 32.984 32.984 34.034 -1.050 RESID 7 (K): H 7.976 7.976 8.038 -0.062 RESID 8 (L): N 124.548 124.548 121.849 2.699 RESID 8 (L): HA 4.391 4.391 4.161 0.230 RESID 8 (L): C 176.772 176.772 174.910 1.862 RESID 8 (L): CA 55.182 55.182 55.840 -0.658 RESID 8 (L): CB 42.475 42.475 42.319 0.156 RESID 8 (L): H 8.283 8.283 8.291 -0.008 RESID 9 (E): N 124.888 124.888 119.047 5.841 RESID 9 (E): HA 4.390 4.390 4.637 -0.247 RESID 9 (E): C 174.919 174.919 175.610 -0.691 RESID 9 (E): CA 56.472 56.472 55.166 1.306 RESID 9 (E): CB 30.611 30.611 31.620 -1.009 RESID 9 (E): H 8.679 8.679 8.486 0.193 RESID 10 (R): N 123.557 123.557 123.039 0.518 RESID 10 (R): HA 4.972 4.972 4.427 0.545 RESID 10 (R): C 175.727 175.727 176.246 -0.519 RESID 10 (R): CA 55.085 55.085 55.695 -0.610 RESID 10 (R): CB 32.545 32.545 31.795 0.750 RESID 10 (R): H 8.248 8.248 8.595 -0.347 RESID 11 (V): N 118.077 118.077 113.804 4.273 RESID 11 (V): HA 4.380 4.380 4.376 0.004 RESID 11 (V): C 173.297 173.297 173.335 -0.038 RESID 11 (V): CA 59.586 59.586 60.460 -0.874 RESID 11 (V): CB 34.763 34.763 34.895 -0.132 RESID 11 (V): H 8.039 8.039 7.831 0.208 RESID 12 (D): N 123.786 123.786 123.559 0.227 RESID 12 (D): HA 4.951 4.951 5.097 -0.146 RESID 12 (D): CA 50.599 50.599 51.490 -0.891 RESID 12 (D): CB 41.388 41.388 43.297 -1.909 RESID 12 (D): H 8.313 8.313 8.488 -0.175 RESID 13 (P): C 177.705 177.705 176.779 0.926 RESID 13 (P): CA 64.739 64.739 64.154 0.585 RESID 13 (P): CB 31.622 31.622 31.633 -0.011 RESID 14 (T): N 109.188 109.188 113.028 -3.840 RESID 14 (T): HA 4.252 4.252 4.080 0.172 RESID 14 (T): C 176.733 176.733 175.663 1.070 RESID 14 (T): CA 63.996 63.996 65.035 -1.039 RESID 14 (T): CB 69.270 69.270 68.852 0.418 RESID 14 (T): H 8.413 8.413 8.109 0.304 RESID 15 (T): N 108.904 108.904 109.492 -0.588 RESID 15 (T): HA 4.733 4.733 4.479 0.254 RESID 15 (T): C 177.174 177.174 175.257 1.917 RESID 15 (T): CA 61.589 61.589 61.692 -0.103 RESID 15 (T): CB 70.654 70.654 69.482 1.172 RESID 15 (T): H 7.413 7.413 7.958 -0.545 RESID 16 (V): N 122.387 122.387 123.502 -1.115 RESID 16 (V): HA 4.198 4.198 3.747 0.451 RESID 16 (V): C 175.683 175.683 175.639 0.044 RESID 16 (V): CA 64.452 64.452 65.261 -0.809 RESID 16 (V): CB 31.501 31.501 31.945 -0.444 RESID 16 (V): H 7.143 7.143 7.429 -0.286 RESID 17 (R): N 115.917 115.917 114.482 1.435 RESID 17 (R): HA 4.271 4.271 4.356 -0.085 RESID 17 (R): C 175.861 175.861 178.421 -2.560 RESID 17 (R): CA 57.050 57.050 57.990 -0.940 RESID 17 (R): CB 30.026 30.026 30.266 -0.240 RESID 17 (R): H 8.227 8.227 8.274 -0.047 RESID 18 (Q): N 117.044 117.044 118.318 -1.274 RESID 18 (Q): HA 4.399 4.399 4.245 0.154 RESID 18 (Q): C 175.506 175.506 175.784 -0.278 RESID 18 (Q): CA 57.139 57.139 57.693 -0.554 RESID 18 (Q): CB 30.809 30.809 29.274 1.534 RESID 18 (Q): H 7.765 7.765 8.060 -0.295 RESID 19 (E): N 118.659 118.659 118.343 0.316 RESID 19 (E): HA 4.559 4.559 4.515 0.044 RESID 19 (E): C 175.081 175.081 174.532 0.549 RESID 19 (E): CA 55.182 55.182 55.674 -0.492 RESID 19 (E): CB 32.391 32.391 32.067 0.324 RESID 19 (E): H 8.070 8.070 8.257 -0.187 RESID 20 (G): N 113.694 113.694 111.704 1.990 RESID 20 (G): C 174.150 174.150 172.546 1.604 RESID 20 (G): CA 44.548 44.548 44.778 -0.230 RESID 20 (G): H 8.933 8.933 8.270 0.663 RESID 21 (P): HA 3.673 3.673 4.210 -0.537 RESID 21 (P): C 176.703 176.703 176.417 0.286 RESID 21 (P): CA 64.881 64.881 64.196 0.685 RESID 21 (P): CB 30.037 30.037 31.207 -1.171 RESID 22 (W): N 117.898 117.898 115.620 2.278 RESID 22 (W): HA 4.315 4.315 4.634 -0.319 RESID 22 (W): C 174.965 174.965 176.491 -1.526 RESID 22 (W): CA 60.521 60.521 57.747 2.774 RESID 22 (W): CB 29.271 29.271 28.771 0.500 RESID 22 (W): H 8.759 8.759 8.051 0.708 RESID 23 (A): N 120.887 120.887 121.924 -1.037 RESID 23 (A): HA 3.924 3.924 4.626 -0.702 RESID 23 (A): C 177.520 177.520 178.307 -0.787 RESID 23 (A): CA 54.781 54.781 52.844 1.937 RESID 23 (A): CB 18.548 18.548 19.887 -1.339 RESID 23 (A): H 7.232 7.232 7.066 0.166 RESID 24 (D): N 115.176 115.176 119.274 -4.098 RESID 24 (D): HA 5.186 5.186 5.012 0.174 RESID 24 (D): C 176.860 176.860 176.270 0.590 RESID 24 (D): CA 49.620 49.620 52.258 -2.638 RESID 24 (D): CB 41.487 41.487 41.973 -0.486 RESID 24 (D): H 7.718 7.718 7.531 0.187 RESID 25 (P): HA 4.299 4.299 4.325 -0.026 RESID 25 (P): C 177.445 177.445 177.389 0.056 RESID 25 (P): CA 64.481 64.481 64.500 -0.019 RESID 25 (P): CB 31.896 31.896 31.953 -0.057 RESID 26 (A): N 120.150 120.150 118.933 1.217 RESID 26 (A): HA 4.305 4.305 4.163 0.142 RESID 26 (A): C 179.061 179.061 178.005 1.056 RESID 26 (A): CA 53.847 53.847 53.073 0.774 RESID 26 (A): CB 18.252 18.252 18.415 -0.163 RESID 26 (A): H 8.158 8.158 8.303 -0.145 RESID 27 (Q): N 117.617 117.617 117.069 0.548 RESID 27 (Q): HA 4.695 4.695 4.347 0.348 RESID 27 (Q): C 175.309 175.309 175.737 -0.428 RESID 27 (Q): CA 54.258 54.258 55.333 -1.075 RESID 27 (Q): CB 28.732 28.732 28.280 0.452 RESID 27 (Q): H 7.732 7.732 7.439 0.293 RESID 28 (A): N 122.069 122.069 122.669 -0.600 RESID 28 (A): HA 4.381 4.381 4.284 0.097 RESID 28 (A): C 176.358 176.358 177.140 -0.782 RESID 28 (A): CA 55.582 55.582 54.449 1.133 RESID 28 (A): CB 20.921 20.921 19.308 1.613 RESID 28 (A): H 6.996 6.996 7.405 -0.409 RESID 29 (V): N 114.478 114.478 116.715 -2.237 RESID 29 (V): HA 4.707 4.707 4.884 -0.177 RESID 29 (V): C 176.252 176.252 175.204 1.048 RESID 29 (V): CA 61.989 61.989 60.340 1.649 RESID 29 (V): CB 31.600 31.600 33.971 -2.371 RESID 29 (V): H 7.868 7.868 7.882 -0.014 RESID 30 (V): N 129.718 129.718 122.640 7.078 RESID 30 (V): HA 4.387 4.387 4.654 -0.267 RESID 30 (V): C 175.107 175.107 174.492 0.615 RESID 30 (V): CA 60.743 60.743 59.043 1.700 RESID 30 (V): CB 35.258 35.258 35.638 -0.380 RESID 30 (V): H 9.556 9.556 8.519 1.037 RESID 31 (Q): N 129.372 129.372 125.948 3.424 RESID 31 (Q): HA 4.141 4.141 4.500 -0.359 RESID 31 (Q): C 176.413 176.413 175.594 0.819 RESID 31 (Q): CA 57.050 57.050 56.331 0.719 RESID 31 (Q): CB 27.051 27.051 28.845 -1.794 RESID 31 (Q): H 9.153 9.153 8.738 0.415 RESID 32 (T): N 119.775 119.775 120.635 -0.860 RESID 32 (T): HA 4.392 4.392 4.609 -0.217 RESID 32 (T): C 174.102 174.102 174.200 -0.098 RESID 32 (T): CA 61.678 61.678 61.423 0.255 RESID 32 (T): CB 68.775 68.775 69.686 -0.911 RESID 32 (T): H 8.266 8.266 8.207 0.059 RESID 33 (G): N 111.761 111.761 109.656 2.105 RESID 33 (G): C 170.586 170.586 172.689 -2.103 RESID 33 (G): CA 45.082 45.082 43.191 1.891 RESID 33 (G): H 7.997 7.997 7.366 0.631 RESID 34 (P): C 176.674 176.674 176.166 0.508 RESID 34 (P): CA 64.881 64.881 64.114 0.767 RESID 34 (P): CB 31.361 31.361 32.121 -0.760 RESID 35 (N): N 117.681 117.681 113.942 3.739 RESID 35 (N): HA 4.854 4.854 4.800 0.054 RESID 35 (N): C 173.262 173.262 172.889 0.373 RESID 35 (N): CA 52.123 52.123 53.062 -0.939 RESID 35 (N): CB 39.756 39.756 39.482 0.274 RESID 35 (N): H 8.649 8.649 8.260 0.389 RESID 36 (Q): N 119.276 119.276 116.143 3.133 RESID 36 (Q): HA 5.567 5.567 5.171 0.396 RESID 36 (Q): C 173.292 173.292 173.142 0.150 RESID 36 (Q): CA 54.603 54.603 54.110 0.493 RESID 36 (Q): CB 33.874 33.874 32.824 1.050 RESID 36 (Q): H 6.953 6.953 6.844 0.109 RESID 37 (Y): N 125.339 125.339 117.941 7.398 RESID 37 (Y): HA 5.064 5.064 5.121 -0.057 RESID 37 (Y): C 174.321 174.321 175.216 -0.895 RESID 37 (Y): CA 56.472 56.472 56.373 0.099 RESID 37 (Y): CB 40.696 40.696 42.230 -1.534 RESID 37 (Y): H 8.898 8.898 8.738 0.160 RESID 38 (T): N 121.935 121.935 120.757 1.178 RESID 38 (T): HA 5.098 5.098 4.483 0.615 RESID 38 (T): C 172.253 172.253 173.819 -1.566 RESID 38 (T): CA 61.589 61.589 62.151 -0.562 RESID 38 (T): CB 69.764 69.764 68.426 1.338 RESID 38 (T): H 9.592 9.592 9.049 0.543 RESID 39 (V): N 126.189 126.189 127.520 -1.331 RESID 39 (V): HA 5.101 5.101 3.886 1.215 RESID 39 (V): C 174.612 174.612 174.412 0.200 RESID 39 (V): CA 59.631 59.631 61.514 -1.883 RESID 39 (V): CB 34.071 34.071 31.759 2.312 RESID 39 (V): H 8.710 8.710 8.363 0.347 RESID 40 (Y): N 130.243 130.243 124.916 5.327 RESID 40 (Y): HA 4.641 4.641 4.953 -0.312 RESID 40 (Y): C 174.840 174.840 175.510 -0.670 RESID 40 (Y): CA 58.652 58.652 56.692 1.960 RESID 40 (Y): CB 36.840 36.840 40.211 -3.371 RESID 40 (Y): H 9.139 9.139 8.413 0.726 RESID 41 (V): N 124.415 124.415 119.591 4.824 RESID 41 (V): HA 5.340 5.340 4.752 0.588 RESID 41 (V): C 175.680 175.680 174.391 1.289 RESID 41 (V): CA 60.254 60.254 61.020 -0.766 RESID 41 (V): CB 34.862 34.862 34.706 0.156 RESID 41 (V): H 8.686 8.686 9.166 -0.480 RESID 42 (L): N 129.148 129.148 129.916 -0.768 RESID 42 (L): HA 5.146 5.146 5.002 0.144 RESID 42 (L): C 175.161 175.161 175.159 0.002 RESID 42 (L): CA 52.779 52.779 53.631 -0.852 RESID 42 (L): CB 45.639 45.639 44.761 0.878 RESID 42 (L): H 9.694 9.694 8.803 0.891 RESID 43 (A): N 130.434 130.434 128.446 1.988 RESID 43 (A): HA 4.722 4.722 4.426 0.296 RESID 43 (A): C 173.292 173.292 174.806 -1.514 RESID 43 (A): CA 50.154 50.154 52.045 -1.891 RESID 43 (A): CB 20.130 20.130 21.147 -1.017 RESID 43 (A): H 8.679 8.679 7.912 0.767 RESID 44 (F): N 118.472 118.472 117.071 1.401 RESID 44 (F): HA 5.209 5.209 5.047 0.162 RESID 44 (F): C 172.698 172.698 174.777 -2.079 RESID 44 (F): CA 54.125 54.125 55.267 -1.142 RESID 44 (F): CB 42.673 42.673 41.472 1.201 RESID 44 (F): H 7.756 7.756 7.339 0.417 RESID 45 (A): N 122.901 122.901 122.800 0.101 RESID 45 (A): HA 3.413 3.413 4.446 -1.033 RESID 45 (A): C 177.267 177.267 177.285 -0.018 RESID 45 (A): CA 46.283 46.283 52.661 -6.378 RESID 45 (A): CB 15.780 15.780 18.929 -3.149 RESID 45 (A): H 9.739 9.739 8.826 0.913 RESID 46 (F): N 128.515 128.515 120.733 7.782 RESID 46 (F): HA 5.220 5.220 4.598 0.622 RESID 46 (F): C 173.387 173.387 175.602 -2.215 RESID 46 (F): CA 60.031 60.031 56.757 3.274 RESID 46 (F): CB 40.399 40.399 37.751 2.648 RESID 46 (F): H 7.994 7.994 8.480 -0.486 RESID 47 (G): N 113.741 113.741 111.863 1.878 RESID 47 (G): C 167.774 167.774 172.406 -4.632 RESID 47 (G): CA 45.235 45.235 44.933 0.302 RESID 47 (G): H 7.796 7.796 7.801 -0.005 RESID 48 (Y): N 119.637 119.637 118.498 1.139 RESID 48 (Y): HA 5.338 5.338 5.032 0.306 RESID 48 (Y): C 175.042 175.042 174.041 1.001 RESID 48 (Y): CA 56.294 56.294 56.132 0.162 RESID 48 (Y): CB 41.962 41.962 40.138 1.824 RESID 48 (Y): H 8.370 8.370 8.277 0.093 RESID 49 (Q): N 121.776 121.776 121.323 0.453 RESID 49 (Q): HA 4.817 4.817 4.651 0.166 RESID 49 (Q): CA 52.334 52.334 53.219 -0.885 RESID 49 (Q): CB 33.874 33.874 30.278 3.596 RESID 49 (Q): H 9.163 9.163 8.328 0.835 RESID 50 (P): HA 4.742 4.742 4.606 0.136 RESID 50 (P): C 174.271 174.271 175.768 -1.497 RESID 50 (P): CA 62.790 62.790 62.910 -0.120 RESID 50 (P): CB 34.665 34.665 32.467 2.198 RESID 51 (N): N 113.755 113.755 117.373 -3.618 RESID 51 (N): HA 5.080 5.080 5.011 0.069 RESID 51 (N): CA 50.999 50.999 51.439 -0.440 RESID 51 (N): CB 40.696 40.696 39.367 1.329 RESID 51 (N): H 8.229 8.229 8.435 -0.206 RESID 52 (P): HA 5.271 5.271 4.469 0.802 RESID 52 (P): C 176.525 176.525 175.198 1.327 RESID 52 (P): CA 63.591 63.591 62.828 0.763 RESID 52 (P): CB 34.907 34.907 31.811 3.096 RESID 53 (I): N 120.452 120.452 122.552 -2.100 RESID 53 (I): HA 4.066 4.066 4.418 -0.352 RESID 53 (I): C 174.236 174.236 175.138 -0.902 RESID 53 (I): CA 61.500 61.500 58.943 2.557 RESID 53 (I): CB 39.905 39.905 39.724 0.181 RESID 53 (I): H 8.321 8.321 8.058 0.263 RESID 54 (E): N 129.279 129.279 124.744 4.535 RESID 54 (E): HA 5.467 5.467 4.518 0.949 RESID 54 (E): C 175.598 175.598 174.225 1.373 RESID 54 (E): CA 55.004 55.004 55.739 -0.735 RESID 54 (E): CB 30.907 30.907 32.164 -1.257 RESID 54 (E): H 8.458 8.458 8.371 0.087 RESID 55 (V): N 115.767 115.767 124.040 -8.273 RESID 55 (V): HA 4.656 4.656 4.570 0.086 RESID 55 (V): C 172.453 172.453 173.176 -0.723 RESID 55 (V): CA 56.739 56.739 58.253 -1.514 RESID 55 (V): CB 33.972 33.972 34.918 -0.946 RESID 55 (V): H 8.492 8.492 8.226 0.266 RESID 56 (P): HA 4.667 4.667 4.731 -0.064 RESID 56 (P): C 177.445 177.445 176.912 0.533 RESID 56 (P): CA 61.678 61.678 62.361 -0.683 RESID 56 (P): CB 31.995 31.995 31.736 0.259 RESID 57 (Q): N 122.020 122.020 124.148 -2.128 RESID 57 (Q): HA 3.890 3.890 4.102 -0.212 RESID 57 (Q): C 176.735 176.735 177.157 -0.422 RESID 57 (Q): CA 56.872 56.872 55.865 1.007 RESID 57 (Q): CB 27.842 27.842 28.915 -1.073 RESID 57 (Q): H 8.466 8.466 8.061 0.405 RESID 58 (G): N 112.805 112.805 109.339 3.466 RESID 58 (G): C 172.686 172.686 173.384 -0.698 RESID 58 (G): CA 46.372 46.372 44.900 1.472 RESID 58 (G): H 8.713 8.713 8.447 0.266 RESID 59 (A): N 122.839 122.839 122.438 0.401 RESID 59 (A): HA 4.551 4.551 4.613 -0.062 RESID 59 (A): C 176.659 176.659 175.257 1.402 RESID 59 (A): CA 50.732 50.732 50.950 -0.218 RESID 59 (A): CB 20.724 20.724 22.011 -1.287 RESID 59 (A): H 6.982 6.982 7.333 -0.351 RESID 60 (E): N 123.390 123.390 119.123 4.267 RESID 60 (E): HA 4.307 4.307 4.318 -0.011 RESID 60 (E): C 173.876 173.876 175.638 -1.762 RESID 60 (E): CA 56.828 56.828 56.876 -0.048 RESID 60 (E): CB 30.314 30.314 30.854 -0.540 RESID 60 (E): H 8.260 8.260 8.285 -0.025 RESID 61 (I): N 130.883 130.883 123.117 7.766 RESID 61 (I): HA 4.822 4.822 4.637 0.185 RESID 61 (I): C 175.267 175.267 175.131 0.136 RESID 61 (I): CA 57.423 57.423 59.263 -1.840 RESID 61 (I): CB 35.752 35.752 39.414 -3.662 RESID 61 (I): H 9.103 9.103 8.443 0.660 RESID 62 (V): N 127.879 127.879 127.638 0.241 RESID 62 (V): HA 4.348 4.348 4.792 -0.444 RESID 62 (V): C 175.598 175.598 175.534 0.064 RESID 62 (V): CA 60.743 60.743 61.155 -0.412 RESID 62 (V): CB 31.204 31.204 31.738 -0.534 RESID 62 (V): H 8.992 8.992 8.826 0.166 RESID 63 (F): N 125.354 125.354 129.340 -3.986 RESID 63 (F): HA 4.993 4.993 4.569 0.424 RESID 63 (F): C 175.507 175.507 174.845 0.662 RESID 63 (F): CA 57.807 57.807 58.978 -1.171 RESID 63 (F): CB 39.608 39.608 39.733 -0.125 RESID 63 (F): H 9.521 9.521 8.575 0.946 RESID 64 (K): N 123.471 123.471 124.570 -1.099 RESID 64 (K): HA 5.093 5.093 5.018 0.075 RESID 64 (K): C 175.877 175.877 175.452 0.425 RESID 64 (K): CA 54.381 54.381 55.446 -1.065 RESID 64 (K): CB 33.069 33.069 33.547 -0.478 RESID 64 (K): H 8.977 8.977 8.879 0.098 RESID 65 (I): N 125.792 125.792 125.735 0.057 RESID 65 (I): HA 5.803 5.803 5.162 0.641 RESID 65 (I): C 175.724 175.724 175.216 0.508 RESID 65 (I): CA 59.764 59.764 60.462 -0.698 RESID 65 (I): CB 41.388 41.388 40.440 0.948 RESID 65 (I): H 9.390 9.390 8.098 1.292 RESID 66 (T): N 119.455 119.455 117.990 1.465 RESID 66 (T): HA 4.583 4.583 4.507 0.076 RESID 66 (T): C 170.978 170.978 172.296 -1.318 RESID 66 (T): CA 61.233 61.233 61.274 -0.041 RESID 66 (T): CB 70.456 70.456 69.721 0.735 RESID 66 (T): H 8.176 8.176 7.860 0.316 RESID 67 (S): N 115.523 115.523 119.891 -4.368 RESID 67 (S): HA 6.316 6.316 5.122 1.194 RESID 67 (S): C 174.516 174.516 172.594 1.922 RESID 67 (S): CA 51.222 51.222 56.166 -4.944 RESID 67 (S): CB 66.501 66.501 65.689 0.812 RESID 67 (S): H 7.190 7.190 8.570 -1.380 RESID 68 (P): HA 4.828 4.828 4.293 0.535 RESID 68 (P): C 174.360 174.360 175.642 -1.282 RESID 68 (P): CA 62.568 62.568 64.845 -2.277 RESID 68 (P): CB 32.489 32.489 31.915 0.574 RESID 69 (D): N 120.505 120.505 117.303 3.202 RESID 69 (D): HA 4.748 4.748 4.880 -0.132 RESID 69 (D): C 173.775 173.775 174.472 -0.697 RESID 69 (D): CA 55.449 55.449 54.264 1.185 RESID 69 (D): CB 41.981 41.981 42.075 -0.094 RESID 69 (D): H 8.594 8.594 8.204 0.390 RESID 70 (V): N 120.074 120.074 115.482 4.592 RESID 70 (V): HA 4.574 4.574 4.320 0.254 RESID 70 (V): C 174.866 174.866 174.075 0.791 RESID 70 (V): CA 59.231 59.231 60.750 -1.519 RESID 70 (V): CB 35.060 35.060 35.022 0.038 RESID 70 (V): H 10.855 10.855 7.636 3.219 RESID 71 (I): N 121.272 121.272 123.971 -2.699 RESID 71 (I): HA 4.438 4.438 3.851 0.587 RESID 71 (I): CA 62.434 62.434 60.928 1.506 RESID 71 (I): CB 38.521 38.521 37.167 1.354 RESID 71 (I): H 7.670 7.670 8.562 -0.892 RESID 73 (G): C 172.580 172.580 172.090 0.490 RESID 73 (G): CA 44.414 44.414 45.404 -0.990 RESID 74 (F): N 123.714 123.714 118.775 4.939 RESID 74 (F): HA 4.285 4.285 5.020 -0.735 RESID 74 (F): C 171.502 171.502 174.451 -2.949 RESID 74 (F): CA 58.697 58.697 55.073 3.624 RESID 74 (F): CB 40.795 40.795 41.153 -0.358 RESID 74 (F): H 8.712 8.712 7.230 1.482 RESID 75 (H): N 124.835 124.835 119.438 5.397 RESID 75 (H): HA 5.458 5.458 5.009 0.449 RESID 75 (H): C 172.817 172.817 174.542 -1.725 RESID 75 (H): CA 52.423 52.423 54.187 -1.764 RESID 75 (H): CB 29.523 29.523 29.223 0.301 RESID 75 (H): H 7.786 7.786 8.616 -0.830 RESID 76 (V): N 124.569 124.569 124.411 0.158 RESID 76 (V): HA 4.293 4.293 3.892 0.401 RESID 76 (V): C 175.843 175.843 176.440 -0.597 RESID 76 (V): CA 60.699 60.699 61.415 -0.716 RESID 76 (V): CB 30.368 30.368 32.404 -2.035 RESID 76 (V): H 6.558 6.558 8.041 -1.483 RESID 77 (E): N 132.091 132.091 124.866 7.225 RESID 77 (E): HA 3.889 3.889 4.167 -0.278 RESID 77 (E): C 176.941 176.941 178.071 -1.130 RESID 77 (E): CA 58.697 58.697 56.598 2.099 RESID 77 (E): CB 30.215 30.215 30.196 0.019 RESID 77 (E): H 8.977 8.977 8.000 0.977 RESID 78 (G): N 111.143 111.143 107.595 3.548 RESID 78 (G): C 174.152 174.152 174.243 -0.091 RESID 78 (G): CA 45.260 45.260 45.885 -0.625 RESID 78 (G): H 8.052 8.052 8.872 -0.820 RESID 79 (T): N 109.705 109.705 115.686 -5.981 RESID 79 (T): HA 4.949 4.949 4.528 0.421 RESID 79 (T): C 173.397 173.397 173.685 -0.288 RESID 79 (T): CA 60.076 60.076 60.480 -0.404 RESID 79 (T): CB 72.829 72.829 71.134 1.695 RESID 79 (T): H 7.810 7.810 7.701 0.109 RESID 80 (N): N 116.427 116.427 120.585 -4.158 RESID 80 (N): HA 4.920 4.920 4.807 0.113 RESID 80 (N): C 175.665 175.665 174.228 1.437 RESID 80 (N): CA 52.023 52.023 53.109 -1.086 RESID 80 (N): CB 37.532 37.532 37.728 -0.196 RESID 80 (N): H 7.856 7.856 8.758 -0.902 RESID 81 (I): N 121.552 121.552 123.142 -1.590 RESID 81 (I): HA 3.797 3.797 4.036 -0.239 RESID 81 (I): C 176.564 176.564 173.983 2.581 RESID 81 (I): CA 62.523 62.523 61.395 1.127 RESID 81 (I): CB 38.101 38.101 38.175 -0.074 RESID 81 (I): H 8.493 8.493 7.504 0.989 RESID 82 (N): N 131.507 131.507 127.318 4.189 RESID 82 (N): HA 5.151 5.151 4.975 0.176 RESID 82 (N): C 173.025 173.025 174.374 -1.349 RESID 82 (N): CA 54.267 54.267 51.638 2.629 RESID 82 (N): CB 39.806 39.806 39.893 -0.087 RESID 82 (N): H 8.911 8.911 8.147 0.764 RESID 83 (V): N 120.866 120.866 118.866 2.000 RESID 83 (V): HA 4.665 4.665 4.403 0.262 RESID 83 (V): C 173.954 173.954 174.114 -0.160 RESID 83 (V): CA 60.120 60.120 61.605 -1.485 RESID 83 (V): CB 35.653 35.653 33.714 1.939 RESID 83 (V): H 8.356 8.356 8.288 0.068 RESID 84 (E): N 125.997 125.997 123.917 2.080 RESID 84 (E): HA 4.587 4.587 5.027 -0.440 RESID 84 (E): C 174.600 174.600 175.123 -0.523 RESID 84 (E): CA 56.027 56.027 55.399 0.628 RESID 84 (E): CB 30.809 30.809 31.433 -0.624 RESID 84 (E): H 8.534 8.534 8.179 0.355 RESID 85 (V): N 125.888 125.888 122.596 3.292 RESID 85 (V): HA 4.049 4.049 4.344 -0.295 RESID 85 (V): C 173.256 173.256 174.459 -1.203 RESID 85 (V): CA 61.517 61.517 60.721 0.796 RESID 85 (V): CB 32.786 32.786 35.519 -2.733 RESID 85 (V): H 8.782 8.782 7.821 0.961 RESID 86 (L): N 128.745 128.745 125.813 2.932 RESID 86 (L): HA 4.801 4.801 4.212 0.589 RESID 86 (L): CA 51.934 51.934 54.180 -2.246 RESID 86 (L): CB 42.410 42.410 41.330 1.080 RESID 86 (L): H 9.131 9.131 8.448 0.683 RESID 87 (P): HA 4.664 4.664 4.423 0.241 RESID 87 (P): C 178.454 178.454 177.381 1.073 RESID 87 (P): CA 62.612 62.612 63.044 -0.432 RESID 87 (P): CB 31.205 31.205 32.339 -1.134 RESID 88 (G): N 112.804 112.804 108.594 4.210 RESID 88 (G): C 173.451 173.451 173.199 0.252 RESID 88 (G): CA 45.082 45.082 45.120 -0.038 RESID 88 (G): H 9.103 9.103 8.591 0.512 RESID 89 (E): N 118.355 118.355 115.563 2.792 RESID 89 (E): HA 5.100 5.100 4.747 0.353 RESID 89 (E): C 176.719 176.719 174.509 2.210 RESID 89 (E): CA 54.247 54.247 54.055 0.192 RESID 89 (E): CB 32.863 32.863 33.224 -0.361 RESID 89 (E): H 7.764 7.764 7.457 0.307 RESID 90 (V): N 127.142 127.142 120.615 6.527 RESID 90 (V): HA 4.500 4.500 5.154 -0.654 RESID 90 (V): C 176.838 176.838 176.673 0.165 RESID 90 (V): CA 61.856 61.856 60.388 1.468 RESID 90 (V): CB 33.138 33.138 33.349 -0.211 RESID 90 (V): H 8.830 8.830 8.319 0.511 RESID 91 (S): N 127.859 127.859 121.361 6.498 RESID 91 (S): HA 4.924 4.924 4.764 0.160 RESID 91 (S): C 173.015 173.015 174.117 -1.102 RESID 91 (S): CA 58.118 58.118 56.944 1.174 RESID 91 (S): CB 63.931 63.931 63.936 -0.005 RESID 91 (S): H 9.710 9.710 8.481 1.229 RESID 92 (T): N 122.627 122.627 120.878 1.749 RESID 92 (T): HA 5.682 5.682 5.286 0.396 RESID 92 (T): C 174.480 174.480 174.243 0.237 RESID 92 (T): CA 61.856 61.856 62.764 -0.908 RESID 92 (T): CB 70.160 70.160 70.114 0.046 RESID 92 (T): H 8.864 8.864 8.569 0.295 RESID 93 (V): N 126.698 126.698 125.735 0.963 RESID 93 (V): HA 4.507 4.507 4.547 -0.040 RESID 93 (V): C 173.002 173.002 173.931 -0.929 RESID 93 (V): CA 60.654 60.654 60.791 -0.137 RESID 93 (V): CB 35.653 35.653 35.165 0.488 RESID 93 (V): H 8.806 8.806 8.494 0.312 RESID 94 (R): N 126.396 126.396 126.056 0.340 RESID 94 (R): HA 5.890 5.890 5.458 0.432 RESID 94 (R): C 175.885 175.885 175.487 0.398 RESID 94 (R): CA 54.381 54.381 54.912 -0.531 RESID 94 (R): CB 32.588 32.588 30.741 1.847 RESID 94 (R): H 8.630 8.630 8.523 0.107 RESID 95 (Y): N 126.390 126.390 126.476 -0.086 RESID 95 (Y): HA 4.320 4.320 4.768 -0.448 RESID 95 (Y): C 172.683 172.683 173.897 -1.214 RESID 95 (Y): CA 59.586 59.586 58.484 1.101 RESID 95 (Y): CB 44.453 44.453 41.232 3.221 RESID 95 (Y): H 9.623 9.623 8.244 1.379 RESID 96 (T): N 121.396 121.396 120.941 0.455 RESID 96 (T): HA 4.684 4.684 4.689 -0.005 RESID 96 (T): C 172.729 172.729 173.417 -0.688 RESID 96 (T): CA 61.322 61.322 60.458 0.864 RESID 96 (T): CB 70.160 70.160 70.136 0.024 RESID 96 (T): H 6.742 6.742 7.839 -1.097 RESID 97 (F): N 126.539 126.539 128.304 -1.765 RESID 97 (F): HA 4.453 4.453 4.548 -0.095 RESID 97 (F): C 176.075 176.075 176.029 0.046 RESID 97 (F): CA 58.207 58.207 57.932 0.275 RESID 97 (F): CB 39.908 39.908 41.076 -1.168 RESID 97 (F): H 8.933 8.933 8.789 0.144 RESID 98 (K): N 123.417 123.417 119.154 4.263 RESID 98 (K): HA 4.393 4.393 4.363 0.030 RESID 98 (K): C 175.939 175.939 175.984 -0.045 RESID 98 (K): CA 56.783 56.783 56.480 0.303 RESID 98 (K): CB 32.984 32.984 33.761 -0.777 RESID 98 (K): H 8.604 8.604 8.618 -0.014 RESID 99 (R): N 118.424 118.424 119.471 -1.047 RESID 99 (R): HA 5.020 5.020 4.737 0.283 RESID 99 (R): C 174.332 174.332 173.598 0.734 RESID 99 (R): CA 52.601 52.601 53.880 -1.279 RESID 99 (R): CB 31.600 31.600 31.931 -0.331 RESID 99 (R): H 7.801 7.801 8.000 -0.199 RESID 100 (P): HA 4.383 4.383 4.359 0.024 RESID 100 (P): C 175.190 175.190 176.603 -1.413 RESID 100 (P): CA 62.568 62.568 62.633 -0.065 RESID 100 (P): CB 32.588 32.588 32.250 0.338 RESID 101 (G): N 108.626 108.626 108.457 0.169 RESID 101 (G): C 171.375 171.375 171.857 -0.482 RESID 101 (G): CA 44.103 44.103 44.922 -0.819 RESID 101 (G): H 8.685 8.685 7.615 1.070 RESID 102 (E): N 119.327 119.327 121.819 -2.492 RESID 102 (E): HA 5.151 5.151 4.702 0.449 RESID 102 (E): C 176.066 176.066 175.369 0.697 RESID 102 (E): CA 55.404 55.404 54.977 0.427 RESID 102 (E): CB 31.204 31.204 31.790 -0.586 RESID 102 (E): H 8.144 8.144 8.410 -0.266 RESID 103 (Y): N 125.807 125.807 120.400 5.407 RESID 103 (Y): HA 4.646 4.646 4.862 -0.216 RESID 103 (Y): C 174.711 174.711 173.822 0.889 RESID 103 (Y): CA 56.338 56.338 56.180 0.158 RESID 103 (Y): CB 40.189 40.189 40.853 -0.664 RESID 103 (Y): H 9.687 9.687 8.745 0.942 RESID 104 (R): N 124.463 124.463 122.667 1.796 RESID 104 (R): HA 4.627 4.627 5.119 -0.492 RESID 104 (R): C 174.570 174.570 174.459 0.111 RESID 104 (R): CA 56.765 56.765 55.252 1.514 RESID 104 (R): CB 31.698 31.698 31.715 -0.017 RESID 104 (R): H 8.902 8.902 8.642 0.260 RESID 105 (I): N 124.589 124.589 125.022 -0.433 RESID 105 (I): HA 4.369 4.369 4.636 -0.267 RESID 105 (I): C 175.576 175.576 173.315 2.261 RESID 105 (I): CA 59.935 59.935 61.393 -1.458 RESID 105 (I): CB 39.811 39.811 41.685 -1.874 RESID 105 (I): H 8.289 8.289 8.332 -0.043 RESID 106 (I): N 121.777 121.777 127.705 -5.928 RESID 106 (I): HA 5.038 5.038 5.443 -0.405 RESID 106 (I): CA 59.223 59.223 60.034 -0.811 RESID 106 (I): CB 42.475 42.475 39.611 2.864 RESID 106 (I): H 8.765 8.765 8.532 0.233 RESID 109 (Q): HA 4.122 4.122 4.408 -0.286 RESID 109 (Q): C 175.724 175.724 176.003 -0.279 RESID 109 (Q): CA 56.472 56.472 56.167 0.305 RESID 109 (Q): CB 29.128 29.128 29.415 -0.287 RESID 110 (Y): N 120.856 120.856 119.117 1.739 RESID 110 (Y): HA 4.489 4.489 4.127 0.362 RESID 110 (Y): CA 57.985 57.985 59.219 -1.234 RESID 110 (Y): CB 37.927 37.927 38.056 -0.129 RESID 110 (Y): H 8.191 8.191 8.240 -0.049 RESID 111 (C): N 120.561 120.561 118.350 2.211 RESID 111 (C): HA 4.383 4.383 4.007 0.376 RESID 111 (C): C 174.692 174.692 174.885 -0.193 RESID 111 (C): CA 58.617 58.617 60.263 -1.646 RESID 111 (C): CB 27.976 27.976 26.850 1.126 RESID 111 (C): H 8.166 8.166 8.695 -0.529 RESID 112 (G): N 111.467 111.467 107.262 4.205 RESID 112 (G): C 173.900 173.900 174.302 -0.402 RESID 112 (G): CA 45.145 45.145 45.266 -0.121 RESID 112 (G): H 8.239 8.239 8.162 0.077 RESID 113 (L): N 122.150 122.150 120.418 1.732 RESID 113 (L): HA 4.324 4.324 4.212 0.112 RESID 113 (L): C 178.068 178.068 177.998 0.070 RESID 113 (L): CA 55.718 55.718 57.007 -1.289 RESID 113 (L): CB 42.079 42.079 42.307 -0.228 RESID 113 (L): H 8.179 8.179 7.626 0.553 RESID 114 (G): N 109.278 109.278 103.685 5.593 RESID 114 (G): C 174.142 174.142 173.894 0.248 RESID 114 (G): CA 45.349 45.349 45.181 0.168 RESID 114 (G): H 8.393 8.393 8.473 -0.080 RESID 117 (N): N 120.387 120.387 117.328 3.059 RESID 117 (N): HA 4.678 4.678 4.632 0.046 RESID 117 (N): C 174.422 174.422 175.382 -0.960 RESID 117 (N): CA 53.179 53.179 52.984 0.195 RESID 117 (N): CB 39.015 39.015 39.003 0.012 RESID 117 (N): H 8.522 8.522 8.031 0.491 RESID 118 (M): N 120.526 120.526 117.804 2.722 RESID 118 (M): C 173.321 173.321 175.470 -2.149 RESID 118 (M): CA 55.360 55.360 56.005 -0.645 RESID 118 (M): CB 34.467 34.467 33.568 0.899 RESID 118 (M): H 7.981 7.981 8.400 -0.419 RESID 119 (F): N 119.704 119.704 117.140 2.564 RESID 119 (F): HA 5.822 5.822 4.711 1.111 RESID 119 (F): C 174.894 174.894 176.683 -1.789 RESID 119 (F): CA 56.116 56.116 57.227 -1.111 RESID 119 (F): CB 42.377 42.377 40.858 1.519 RESID 119 (F): H 8.068 8.068 8.720 -0.652 RESID 120 (G): N 109.869 109.869 110.862 -0.993 RESID 120 (G): C 172.817 172.817 174.149 -1.332 RESID 120 (G): CA 44.281 44.281 44.914 -0.634 RESID 120 (G): H 8.984 8.984 8.798 0.186 RESID 121 (T): N 115.820 115.820 118.954 -3.134 RESID 121 (T): HA 5.068 5.068 4.528 0.540 RESID 121 (T): C 173.062 173.062 173.721 -0.659 RESID 121 (T): CA 62.745 62.745 62.670 0.075 RESID 121 (T): CB 72.533 72.533 69.985 2.548 RESID 121 (T): H 8.123 8.123 8.149 -0.026 RESID 122 (I): N 127.420 127.420 127.479 -0.059 RESID 122 (I): HA 4.835 4.835 4.145 0.690 RESID 122 (I): C 174.260 174.260 172.780 1.480 RESID 122 (I): CA 60.076 60.076 60.410 -0.334 RESID 122 (I): CB 40.399 40.399 42.655 -2.256 RESID 122 (I): H 9.152 9.152 8.593 0.559 RESID 123 (V): N 130.032 130.032 125.571 4.461 RESID 123 (V): HA 4.379 4.379 4.183 0.196 RESID 123 (V): C 174.012 174.012 173.420 0.592 RESID 123 (V): CA 61.811 61.811 59.736 2.075 RESID 123 (V): CB 33.280 33.280 35.299 -2.019 RESID 123 (V): H 9.601 9.601 8.187 1.414 RESID 124 (V): N 128.765 128.765 127.642 1.123 RESID 124 (V): HA 4.699 4.699 4.429 0.270 RESID 124 (V): C 177.239 177.239 175.189 2.050 RESID 124 (V): CA 60.565 60.565 60.559 0.006 RESID 124 (V): CB 31.303 31.303 33.644 -2.341 RESID 124 (V): H 9.056 9.056 7.988 1.068 RESID 125 (K): N 129.953 129.953 126.214 3.739 RESID 125 (K): HA 4.341 4.341 4.650 -0.309 RESID 125 (K): C 175.317 175.317 175.712 -0.395 RESID 125 (K): CA 55.449 55.449 53.901 1.548 RESID 125 (K): CB 33.577 33.577 33.568 0.009 RESID 125 (K): H 8.854 8.854 8.508 0.346 N HA C CA CB H RESID 3 (I): 2.624 -0.265 0.028 -0.724 0.511 -0.268 RESID 4 (P): ----- -0.696 0.773 0.609 -1.010 ----- RESID 5 (A): 5.182 -0.051 1.694 0.857 -1.230 0.378 RESID 6 (G): 0.858 ----- -0.305 -0.710 ----- -0.598 RESID 7 (K): 0.999 -0.141 0.322 0.360 -1.050 -0.062 RESID 8 (L): 2.699 0.230 1.862 -0.658 0.156 -0.008 RESID 9 (E): 5.841 -0.247 -0.691 1.306 -1.009 0.193 RESID 10 (R): 0.518 0.545 -0.519 -0.610 0.750 -0.347 RESID 11 (V): 4.273 0.004 -0.038 -0.874 -0.132 0.208 RESID 12 (D): 0.227 -0.146 ----- -0.891 -1.909 -0.175 RESID 13 (P): ----- ----- 0.926 0.585 -0.011 ----- RESID 14 (T): -3.840 0.172 1.070 -1.039 0.418 0.304 RESID 15 (T): -0.588 0.254 1.917 -0.103 1.172 -0.545 RESID 16 (V): -1.115 0.451 0.044 -0.809 -0.444 -0.286 RESID 17 (R): 1.435 -0.085 -2.560 -0.940 -0.240 -0.047 RESID 18 (Q): -1.274 0.154 -0.278 -0.554 1.534 -0.295 RESID 19 (E): 0.316 0.044 0.549 -0.492 0.324 -0.187 RESID 20 (G): 1.990 ----- 1.604 -0.230 ----- 0.663 RESID 21 (P): ----- -0.537 0.286 0.685 -1.171 ----- RESID 22 (W): 2.278 -0.319 -1.526 2.774 0.500 0.708 RESID 23 (A): -1.037 -0.702 -0.787 1.937 -1.339 0.166 RESID 24 (D): -4.098 0.174 0.590 -2.638 -0.486 0.187 RESID 25 (P): ----- -0.026 0.056 -0.019 -0.057 ----- RESID 26 (A): 1.217 0.142 1.056 0.774 -0.163 -0.145 RESID 27 (Q): 0.548 0.348 -0.428 -1.075 0.452 0.293 RESID 28 (A): -0.600 0.097 -0.782 1.133 1.613 -0.409 RESID 29 (V): -2.237 -0.177 1.048 1.649 -2.371 -0.014 RESID 30 (V): 7.078 -0.267 0.615 1.700 -0.380 1.037 RESID 31 (Q): 3.424 -0.359 0.819 0.719 -1.794 0.415 RESID 32 (T): -0.860 -0.217 -0.098 0.255 -0.911 0.059 RESID 33 (G): 2.105 ----- -2.103 1.891 ----- 0.631 RESID 34 (P): ----- ----- 0.508 0.767 -0.760 ----- RESID 35 (N): 3.739 0.054 0.373 -0.939 0.274 0.389 RESID 36 (Q): 3.133 0.396 0.150 0.493 1.050 0.109 RESID 37 (Y): 7.398 -0.057 -0.895 0.099 -1.534 0.160 RESID 38 (T): 1.178 0.615 -1.566 -0.562 1.338 0.543 RESID 39 (V): -1.331 1.215 0.200 -1.883 2.312 0.347 RESID 40 (Y): 5.327 -0.312 -0.670 1.960 -3.371 0.726 RESID 41 (V): 4.824 0.588 1.289 -0.766 0.156 -0.480 RESID 42 (L): -0.768 0.144 0.002 -0.852 0.878 0.891 RESID 43 (A): 1.988 0.296 -1.514 -1.891 -1.017 0.767 RESID 44 (F): 1.401 0.162 -2.079 -1.142 1.201 0.417 RESID 45 (A): 0.101 -1.033 -0.018 -6.378 -3.149 0.913 RESID 46 (F): 7.782 0.622 -2.215 3.274 2.648 -0.486 RESID 47 (G): 1.878 ----- -4.632 0.302 ----- -0.005 RESID 48 (Y): 1.139 0.306 1.001 0.162 1.824 0.093 RESID 49 (Q): 0.453 0.166 ----- -0.885 3.596 0.835 RESID 50 (P): ----- 0.136 -1.497 -0.120 2.198 ----- RESID 51 (N): -3.618 0.069 ----- -0.440 1.329 -0.206 RESID 52 (P): ----- 0.802 1.327 0.763 3.096 ----- RESID 53 (I): -2.100 -0.352 -0.902 2.557 0.181 0.263 RESID 54 (E): 4.535 0.949 1.373 -0.735 -1.257 0.087 RESID 55 (V): -8.273 0.086 -0.723 -1.514 -0.946 0.266 RESID 56 (P): ----- -0.064 0.533 -0.683 0.259 ----- RESID 57 (Q): -2.128 -0.212 -0.422 1.007 -1.073 0.405 RESID 58 (G): 3.466 ----- -0.698 1.472 ----- 0.266 RESID 59 (A): 0.401 -0.062 1.402 -0.218 -1.287 -0.351 RESID 60 (E): 4.267 -0.011 -1.762 -0.048 -0.540 -0.025 RESID 61 (I): 7.766 0.185 0.136 -1.840 -3.662 0.660 RESID 62 (V): 0.241 -0.444 0.064 -0.412 -0.534 0.166 RESID 63 (F): -3.986 0.424 0.662 -1.171 -0.125 0.946 RESID 64 (K): -1.099 0.075 0.425 -1.065 -0.478 0.098 RESID 65 (I): 0.057 0.641 0.508 -0.698 0.948 1.292 RESID 66 (T): 1.465 0.076 -1.318 -0.041 0.735 0.316 RESID 67 (S): -4.368 1.194 1.922 -4.944 0.812 -1.380 RESID 68 (P): ----- 0.535 -1.282 -2.277 0.574 ----- RESID 69 (D): 3.202 -0.132 -0.697 1.185 -0.094 0.390 RESID 70 (V): 4.592 0.254 0.791 -1.519 0.038 3.219 RESID 71 (I): -2.699 0.587 ----- 1.506 1.354 -0.892 RESID 73 (G): ----- ----- 0.490 -0.990 ----- ----- RESID 74 (F): 4.939 -0.735 -2.949 3.624 -0.358 1.482 RESID 75 (H): 5.397 0.449 -1.725 -1.764 0.301 -0.830 RESID 76 (V): 0.158 0.401 -0.597 -0.716 -2.035 -1.483 RESID 77 (E): 7.225 -0.278 -1.130 2.099 0.019 0.977 RESID 78 (G): 3.548 ----- -0.091 -0.625 ----- -0.820 RESID 79 (T): -5.981 0.421 -0.288 -0.404 1.695 0.109 RESID 80 (N): -4.158 0.113 1.437 -1.086 -0.196 -0.902 RESID 81 (I): -1.590 -0.239 2.581 1.127 -0.074 0.989 RESID 82 (N): 4.189 0.176 -1.349 2.629 -0.087 0.764 RESID 83 (V): 2.000 0.262 -0.160 -1.485 1.939 0.068 RESID 84 (E): 2.080 -0.440 -0.523 0.628 -0.624 0.355 RESID 85 (V): 3.292 -0.295 -1.203 0.796 -2.733 0.961 RESID 86 (L): 2.932 0.589 ----- -2.246 1.080 0.683 RESID 87 (P): ----- 0.241 1.073 -0.432 -1.134 ----- RESID 88 (G): 4.210 ----- 0.252 -0.038 ----- 0.512 RESID 89 (E): 2.792 0.353 2.210 0.192 -0.361 0.307 RESID 90 (V): 6.527 -0.654 0.165 1.468 -0.211 0.511 RESID 91 (S): 6.498 0.160 -1.102 1.174 -0.005 1.229 RESID 92 (T): 1.749 0.396 0.237 -0.908 0.046 0.295 RESID 93 (V): 0.963 -0.040 -0.929 -0.137 0.488 0.312 RESID 94 (R): 0.340 0.432 0.398 -0.531 1.847 0.107 RESID 95 (Y): -0.086 -0.448 -1.214 1.101 3.221 1.379 RESID 96 (T): 0.455 -0.005 -0.688 0.864 0.024 -1.097 RESID 97 (F): -1.765 -0.095 0.046 0.275 -1.168 0.144 RESID 98 (K): 4.263 0.030 -0.045 0.303 -0.777 -0.014 RESID 99 (R): -1.047 0.283 0.734 -1.279 -0.331 -0.199 RESID 100 (P): ----- 0.024 -1.413 -0.065 0.338 ----- RESID 101 (G): 0.169 ----- -0.482 -0.819 ----- 1.070 RESID 102 (E): -2.492 0.449 0.697 0.427 -0.586 -0.266 RESID 103 (Y): 5.407 -0.216 0.889 0.158 -0.664 0.942 RESID 104 (R): 1.796 -0.492 0.111 1.514 -0.017 0.260 RESID 105 (I): -0.433 -0.267 2.261 -1.458 -1.874 -0.043 RESID 106 (I): -5.928 -0.405 ----- -0.811 2.864 0.233 RESID 109 (Q): ----- -0.286 -0.279 0.305 -0.287 ----- RESID 110 (Y): 1.739 0.362 ----- -1.234 -0.129 -0.049 RESID 111 (C): 2.211 0.376 -0.193 -1.646 1.126 -0.529 RESID 112 (G): 4.205 ----- -0.402 -0.121 ----- 0.077 RESID 113 (L): 1.732 0.112 0.070 -1.289 -0.228 0.553 RESID 114 (G): 5.593 ----- 0.248 0.168 ----- -0.080 RESID 117 (N): 3.059 0.046 -0.960 0.195 0.012 0.491 RESID 118 (M): 2.722 ----- -2.149 -0.645 0.899 -0.419 RESID 119 (F): 2.564 1.111 -1.789 -1.111 1.519 -0.652 RESID 120 (G): -0.993 ----- -1.332 -0.634 ----- 0.186 RESID 121 (T): -3.134 0.540 -0.659 0.075 2.548 -0.026 RESID 122 (I): -0.059 0.690 1.480 -0.334 -2.256 0.559 RESID 123 (V): 4.461 0.196 0.592 2.075 -2.019 1.414 RESID 124 (V): 1.123 0.270 2.050 0.006 -2.341 1.068 RESID 125 (K): 3.739 -0.309 -0.395 1.548 0.009 0.346 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 126 Average Difference: -1.537 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 126 Average Difference: -0.105 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 112 Average Difference: 0.082 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 119 Average Difference: 0.105 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 107 Average Difference: 0.002 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 126 Average Difference: -0.216 +/- 0.711 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 120.050 6.087 RESID 2 (V): HA 4.026 4.026 4.454 -0.428 RESID 2 (V): C 176.484 176.484 174.415 2.069 RESID 2 (V): CA 62.568 62.568 62.167 0.401 RESID 2 (V): CB 32.391 32.391 30.854 1.538 RESID 2 (V): H 8.035 8.035 8.000 0.035 RESID 3 (I): N 124.059 124.059 119.772 4.287 RESID 3 (I): HA 4.495 4.495 4.726 -0.231 RESID 3 (I): C 174.606 174.606 174.878 -0.272 RESID 3 (I): CA 58.385 58.385 58.925 -0.540 RESID 3 (I): CB 38.521 38.521 37.390 1.131 RESID 3 (I): H 7.856 7.856 7.952 -0.096 RESID 4 (P): HA 4.373 4.373 4.437 -0.064 RESID 4 (P): C 176.585 176.585 175.667 0.918 RESID 4 (P): CA 63.190 63.190 63.028 0.162 RESID 4 (P): CB 31.964 31.964 32.470 -0.506 RESID 5 (A): N 125.371 125.371 123.471 1.900 RESID 5 (A): HA 4.287 4.287 4.511 -0.224 RESID 5 (A): C 178.454 178.454 176.804 1.650 RESID 5 (A): CA 52.735 52.735 52.780 -0.045 RESID 5 (A): CB 19.043 19.043 19.370 -0.327 RESID 5 (A): H 8.458 8.458 8.274 0.184 RESID 6 (G): N 108.626 108.626 109.604 -0.978 RESID 6 (G): C 173.996 173.996 173.510 0.486 RESID 6 (G): CA 45.171 45.171 45.454 -0.283 RESID 6 (G): H 8.378 8.378 8.295 0.083 RESID 7 (K): N 121.320 121.320 119.785 1.535 RESID 7 (K): HA 4.329 4.329 4.471 -0.142 RESID 7 (K): C 176.362 176.362 175.367 0.995 RESID 7 (K): CA 56.116 56.116 55.707 0.409 RESID 7 (K): CB 32.984 32.984 33.782 -0.798 RESID 7 (K): H 7.976 7.976 8.193 -0.217 RESID 8 (L): N 124.548 124.548 119.486 5.062 RESID 8 (L): HA 4.391 4.391 4.282 0.109 RESID 8 (L): C 176.772 176.772 175.221 1.551 RESID 8 (L): CA 55.182 55.182 55.533 -0.351 RESID 8 (L): CB 42.475 42.475 42.344 0.131 RESID 8 (L): H 8.283 8.283 8.420 -0.137 RESID 9 (E): N 124.888 124.888 119.537 5.351 RESID 9 (E): HA 4.390 4.390 4.624 -0.234 RESID 9 (E): C 174.919 174.919 175.231 -0.312 RESID 9 (E): CA 56.472 56.472 54.945 1.527 RESID 9 (E): CB 30.611 30.611 32.222 -1.611 RESID 9 (E): H 8.679 8.679 8.537 0.142 RESID 10 (R): N 123.557 123.557 122.991 0.566 RESID 10 (R): HA 4.972 4.972 4.480 0.492 RESID 10 (R): C 175.727 175.727 176.237 -0.510 RESID 10 (R): CA 55.085 55.085 55.892 -0.807 RESID 10 (R): CB 32.545 32.545 31.018 1.527 RESID 10 (R): H 8.248 8.248 8.553 -0.305 RESID 11 (V): N 118.077 118.077 120.232 -2.155 RESID 11 (V): HA 4.380 4.380 4.374 0.006 RESID 11 (V): C 173.297 173.297 174.551 -1.254 RESID 11 (V): CA 59.586 59.586 60.129 -0.543 RESID 11 (V): CB 34.763 34.763 34.314 0.449 RESID 11 (V): H 8.039 8.039 7.869 0.170 RESID 12 (D): N 123.786 123.786 116.875 6.911 RESID 12 (D): HA 4.951 4.951 4.978 -0.027 RESID 12 (D): CA 50.599 50.599 51.906 -1.307 RESID 12 (D): CB 41.388 41.388 43.769 -2.381 RESID 12 (D): H 8.313 8.313 8.176 0.137 RESID 13 (P): C 177.705 177.705 177.325 0.380 RESID 13 (P): CA 64.739 64.739 64.053 0.686 RESID 13 (P): CB 31.622 31.622 31.892 -0.270 RESID 14 (T): N 109.188 109.188 115.891 -6.703 RESID 14 (T): HA 4.252 4.252 4.074 0.178 RESID 14 (T): C 176.733 176.733 175.410 1.323 RESID 14 (T): CA 63.996 63.996 65.298 -1.302 RESID 14 (T): CB 69.270 69.270 68.740 0.530 RESID 14 (T): H 8.413 8.413 8.188 0.225 RESID 15 (T): N 108.904 108.904 111.379 -2.475 RESID 15 (T): HA 4.733 4.733 4.467 0.266 RESID 15 (T): C 177.174 177.174 174.287 2.887 RESID 15 (T): CA 61.589 61.589 61.461 0.128 RESID 15 (T): CB 70.654 70.654 68.887 1.767 RESID 15 (T): H 7.413 7.413 7.962 -0.549 RESID 16 (V): N 122.387 122.387 123.484 -1.097 RESID 16 (V): HA 4.198 4.198 3.895 0.303 RESID 16 (V): C 175.683 175.683 175.211 0.472 RESID 16 (V): CA 64.452 64.452 64.867 -0.414 RESID 16 (V): CB 31.501 31.501 32.221 -0.720 RESID 16 (V): H 7.143 7.143 7.295 -0.152 RESID 17 (R): N 115.917 115.917 115.887 0.030 RESID 17 (R): HA 4.271 4.271 4.342 -0.071 RESID 17 (R): C 175.861 175.861 178.091 -2.230 RESID 17 (R): CA 57.050 57.050 57.797 -0.747 RESID 17 (R): CB 30.026 30.026 29.712 0.313 RESID 17 (R): H 8.227 8.227 8.422 -0.195 RESID 18 (Q): N 117.044 117.044 118.033 -0.989 RESID 18 (Q): HA 4.399 4.399 4.305 0.094 RESID 18 (Q): C 175.506 175.506 175.475 0.031 RESID 18 (Q): CA 57.139 57.139 57.651 -0.512 RESID 18 (Q): CB 30.809 30.809 29.504 1.305 RESID 18 (Q): H 7.765 7.765 8.113 -0.348 RESID 19 (E): N 118.659 118.659 119.158 -0.499 RESID 19 (E): HA 4.559 4.559 4.455 0.104 RESID 19 (E): C 175.081 175.081 174.927 0.154 RESID 19 (E): CA 55.182 55.182 55.662 -0.480 RESID 19 (E): CB 32.391 32.391 31.924 0.467 RESID 19 (E): H 8.070 8.070 7.691 0.379 RESID 20 (G): N 113.694 113.694 112.611 1.083 RESID 20 (G): C 174.150 174.150 172.369 1.781 RESID 20 (G): CA 44.548 44.548 44.837 -0.289 RESID 20 (G): H 8.933 8.933 8.097 0.836 RESID 21 (P): HA 3.673 3.673 4.174 -0.501 RESID 21 (P): C 176.703 176.703 176.528 0.175 RESID 21 (P): CA 64.881 64.881 64.522 0.358 RESID 21 (P): CB 30.037 30.037 31.100 -1.063 RESID 22 (W): N 117.898 117.898 116.002 1.896 RESID 22 (W): HA 4.315 4.315 4.581 -0.266 RESID 22 (W): C 174.965 174.965 176.772 -1.807 RESID 22 (W): CA 60.521 60.521 57.795 2.725 RESID 22 (W): CB 29.271 29.271 28.730 0.541 RESID 22 (W): H 8.759 8.759 8.041 0.718 RESID 23 (A): N 120.887 120.887 121.992 -1.105 RESID 23 (A): HA 3.924 3.924 4.532 -0.609 RESID 23 (A): C 177.520 177.520 178.346 -0.826 RESID 23 (A): CA 54.781 54.781 53.250 1.531 RESID 23 (A): CB 18.548 18.548 19.422 -0.874 RESID 23 (A): H 7.232 7.232 7.019 0.213 RESID 24 (D): N 115.176 115.176 118.050 -2.874 RESID 24 (D): HA 5.186 5.186 5.078 0.108 RESID 24 (D): C 176.860 176.860 175.932 0.928 RESID 24 (D): CA 49.620 49.620 51.328 -1.708 RESID 24 (D): CB 41.487 41.487 42.376 -0.889 RESID 24 (D): H 7.718 7.718 7.524 0.194 RESID 25 (P): HA 4.299 4.299 4.375 -0.076 RESID 25 (P): C 177.445 177.445 177.418 0.027 RESID 25 (P): CA 64.481 64.481 64.810 -0.329 RESID 25 (P): CB 31.896 31.896 32.057 -0.161 RESID 26 (A): N 120.150 120.150 121.030 -0.880 RESID 26 (A): HA 4.305 4.305 4.268 0.037 RESID 26 (A): C 179.061 179.061 178.594 0.467 RESID 26 (A): CA 53.847 53.847 54.095 -0.248 RESID 26 (A): CB 18.252 18.252 18.287 -0.035 RESID 26 (A): H 8.158 8.158 8.058 0.100 RESID 27 (Q): N 117.617 117.617 116.219 1.398 RESID 27 (Q): HA 4.695 4.695 4.342 0.353 RESID 27 (Q): C 175.309 175.309 176.208 -0.899 RESID 27 (Q): CA 54.258 54.258 55.291 -1.033 RESID 27 (Q): CB 28.732 28.732 28.208 0.524 RESID 27 (Q): H 7.732 7.732 7.544 0.188 RESID 28 (A): N 122.069 122.069 122.694 -0.625 RESID 28 (A): HA 4.381 4.381 4.166 0.215 RESID 28 (A): C 176.358 176.358 177.334 -0.976 RESID 28 (A): CA 55.582 55.582 54.729 0.853 RESID 28 (A): CB 20.921 20.921 19.168 1.754 RESID 28 (A): H 6.996 6.996 7.295 -0.299 RESID 29 (V): N 114.478 114.478 117.520 -3.042 RESID 29 (V): HA 4.707 4.707 4.757 -0.050 RESID 29 (V): C 176.252 176.252 174.948 1.304 RESID 29 (V): CA 61.989 61.989 60.634 1.355 RESID 29 (V): CB 31.600 31.600 33.351 -1.751 RESID 29 (V): H 7.868 7.868 7.742 0.126 RESID 30 (V): N 129.718 129.718 126.772 2.946 RESID 30 (V): HA 4.387 4.387 4.531 -0.144 RESID 30 (V): C 175.107 175.107 174.614 0.493 RESID 30 (V): CA 60.743 60.743 60.514 0.229 RESID 30 (V): CB 35.258 35.258 36.016 -0.758 RESID 30 (V): H 9.556 9.556 8.384 1.172 RESID 31 (Q): N 129.372 129.372 127.113 2.259 RESID 31 (Q): HA 4.141 4.141 4.225 -0.084 RESID 31 (Q): C 176.413 176.413 175.744 0.669 RESID 31 (Q): CA 57.050 57.050 57.001 0.049 RESID 31 (Q): CB 27.051 27.051 28.927 -1.876 RESID 31 (Q): H 9.153 9.153 8.830 0.323 RESID 32 (T): N 119.775 119.775 121.432 -1.657 RESID 32 (T): HA 4.392 4.392 4.615 -0.223 RESID 32 (T): C 174.102 174.102 174.022 0.080 RESID 32 (T): CA 61.678 61.678 61.273 0.405 RESID 32 (T): CB 68.775 68.775 69.822 -1.047 RESID 32 (T): H 8.266 8.266 8.217 0.049 RESID 33 (G): N 111.761 111.761 110.578 1.183 RESID 33 (G): C 170.586 170.586 172.383 -1.797 RESID 33 (G): CA 45.082 45.082 43.840 1.242 RESID 33 (G): H 7.997 7.997 7.368 0.629 RESID 34 (P): C 176.674 176.674 176.153 0.521 RESID 34 (P): CA 64.881 64.881 64.755 0.126 RESID 34 (P): CB 31.361 31.361 32.185 -0.824 RESID 35 (N): N 117.681 117.681 113.206 4.475 RESID 35 (N): HA 4.854 4.854 4.606 0.248 RESID 35 (N): C 173.262 173.262 172.961 0.301 RESID 35 (N): CA 52.123 52.123 52.904 -0.781 RESID 35 (N): CB 39.756 39.756 39.289 0.467 RESID 35 (N): H 8.649 8.649 8.240 0.409 RESID 36 (Q): N 119.276 119.276 117.134 2.142 RESID 36 (Q): HA 5.567 5.567 4.835 0.732 RESID 36 (Q): C 173.292 173.292 173.806 -0.514 RESID 36 (Q): CA 54.603 54.603 54.283 0.320 RESID 36 (Q): CB 33.874 33.874 30.609 3.265 RESID 36 (Q): H 6.953 6.953 7.485 -0.532 RESID 37 (Y): N 125.339 125.339 124.468 0.871 RESID 37 (Y): HA 5.064 5.064 4.814 0.250 RESID 37 (Y): C 174.321 174.321 175.796 -1.475 RESID 37 (Y): CA 56.472 56.472 56.431 0.041 RESID 37 (Y): CB 40.696 40.696 40.180 0.516 RESID 37 (Y): H 8.898 8.898 8.797 0.101 RESID 38 (T): N 121.935 121.935 121.138 0.797 RESID 38 (T): HA 5.098 5.098 4.473 0.625 RESID 38 (T): C 172.253 172.253 173.835 -1.582 RESID 38 (T): CA 61.589 61.589 62.950 -1.361 RESID 38 (T): CB 69.764 69.764 68.416 1.348 RESID 38 (T): H 9.592 9.592 9.036 0.556 RESID 39 (V): N 126.189 126.189 127.763 -1.574 RESID 39 (V): HA 5.101 5.101 4.015 1.086 RESID 39 (V): C 174.612 174.612 174.236 0.376 RESID 39 (V): CA 59.631 59.631 62.148 -2.517 RESID 39 (V): CB 34.071 34.071 32.612 1.459 RESID 39 (V): H 8.710 8.710 7.878 0.832 RESID 40 (Y): N 130.243 130.243 124.106 6.137 RESID 40 (Y): HA 4.641 4.641 5.118 -0.477 RESID 40 (Y): C 174.840 174.840 175.809 -0.969 RESID 40 (Y): CA 58.652 58.652 57.050 1.601 RESID 40 (Y): CB 36.840 36.840 40.846 -4.006 RESID 40 (Y): H 9.139 9.139 8.430 0.709 RESID 41 (V): N 124.415 124.415 123.850 0.565 RESID 41 (V): HA 5.340 5.340 4.630 0.710 RESID 41 (V): C 175.680 175.680 174.422 1.258 RESID 41 (V): CA 60.254 60.254 61.394 -1.140 RESID 41 (V): CB 34.862 34.862 35.795 -0.933 RESID 41 (V): H 8.686 8.686 9.538 -0.852 RESID 42 (L): N 129.148 129.148 128.362 0.786 RESID 42 (L): HA 5.146 5.146 4.943 0.203 RESID 42 (L): C 175.161 175.161 174.439 0.722 RESID 42 (L): CA 52.779 52.779 54.256 -1.477 RESID 42 (L): CB 45.639 45.639 46.642 -1.004 RESID 42 (L): H 9.694 9.694 8.588 1.106 RESID 43 (A): N 130.434 130.434 126.653 3.781 RESID 43 (A): HA 4.722 4.722 4.204 0.518 RESID 43 (A): C 173.292 173.292 174.919 -1.627 RESID 43 (A): CA 50.154 50.154 51.691 -1.537 RESID 43 (A): CB 20.130 20.130 20.135 -0.005 RESID 43 (A): H 8.679 8.679 8.091 0.588 RESID 44 (F): N 118.472 118.472 118.002 0.470 RESID 44 (F): HA 5.209 5.209 4.904 0.305 RESID 44 (F): C 172.698 172.698 174.973 -2.275 RESID 44 (F): CA 54.125 54.125 56.120 -1.994 RESID 44 (F): CB 42.673 42.673 40.892 1.781 RESID 44 (F): H 7.756 7.756 7.359 0.397 RESID 45 (A): N 122.901 122.901 123.148 -0.247 RESID 45 (A): HA 3.413 3.413 4.450 -1.037 RESID 45 (A): C 177.267 177.267 177.022 0.245 RESID 45 (A): CA 46.283 46.283 52.589 -6.306 RESID 45 (A): CB 15.780 15.780 19.262 -3.482 RESID 45 (A): H 9.739 9.739 8.811 0.928 RESID 46 (F): N 128.515 128.515 119.071 9.444 RESID 46 (F): HA 5.220 5.220 4.520 0.700 RESID 46 (F): C 173.387 173.387 176.079 -2.692 RESID 46 (F): CA 60.031 60.031 57.079 2.952 RESID 46 (F): CB 40.399 40.399 37.325 3.074 RESID 46 (F): H 7.994 7.994 8.376 -0.382 RESID 47 (G): N 113.741 113.741 113.226 0.515 RESID 47 (G): C 167.774 167.774 172.613 -4.839 RESID 47 (G): CA 45.235 45.235 45.091 0.144 RESID 47 (G): H 7.796 7.796 7.898 -0.102 RESID 48 (Y): N 119.637 119.637 118.247 1.390 RESID 48 (Y): HA 5.338 5.338 5.001 0.337 RESID 48 (Y): C 175.042 175.042 173.567 1.475 RESID 48 (Y): CA 56.294 56.294 56.453 -0.159 RESID 48 (Y): CB 41.962 41.962 39.782 2.179 RESID 48 (Y): H 8.370 8.370 8.334 0.036 RESID 49 (Q): N 121.776 121.776 121.631 0.145 RESID 49 (Q): HA 4.817 4.817 4.636 0.181 RESID 49 (Q): CA 52.334 52.334 53.312 -0.978 RESID 49 (Q): CB 33.874 33.874 30.390 3.484 RESID 49 (Q): H 9.163 9.163 8.335 0.828 RESID 50 (P): HA 4.742 4.742 4.604 0.138 RESID 50 (P): C 174.271 174.271 175.754 -1.483 RESID 50 (P): CA 62.790 62.790 62.837 -0.047 RESID 50 (P): CB 34.665 34.665 32.364 2.301 RESID 51 (N): N 113.755 113.755 117.370 -3.615 RESID 51 (N): HA 5.080 5.080 4.983 0.097 RESID 51 (N): CA 50.999 50.999 51.404 -0.405 RESID 51 (N): CB 40.696 40.696 38.652 2.044 RESID 51 (N): H 8.229 8.229 8.388 -0.159 RESID 52 (P): HA 5.271 5.271 4.468 0.803 RESID 52 (P): C 176.525 176.525 175.711 0.814 RESID 52 (P): CA 63.591 63.591 62.985 0.606 RESID 52 (P): CB 34.907 34.907 32.082 2.825 RESID 53 (I): N 120.452 120.452 122.764 -2.312 RESID 53 (I): HA 4.066 4.066 4.516 -0.450 RESID 53 (I): C 174.236 174.236 174.947 -0.711 RESID 53 (I): CA 61.500 61.500 59.029 2.471 RESID 53 (I): CB 39.905 39.905 40.964 -1.059 RESID 53 (I): H 8.321 8.321 8.038 0.283 RESID 54 (E): N 129.279 129.279 122.542 6.737 RESID 54 (E): HA 5.467 5.467 4.454 1.013 RESID 54 (E): C 175.598 175.598 174.614 0.984 RESID 54 (E): CA 55.004 55.004 55.843 -0.839 RESID 54 (E): CB 30.907 30.907 32.098 -1.191 RESID 54 (E): H 8.458 8.458 8.360 0.098 RESID 55 (V): N 115.767 115.767 124.425 -8.658 RESID 55 (V): HA 4.656 4.656 4.491 0.165 RESID 55 (V): C 172.453 172.453 173.513 -1.060 RESID 55 (V): CA 56.739 56.739 59.234 -2.495 RESID 55 (V): CB 33.972 33.972 33.465 0.507 RESID 55 (V): H 8.492 8.492 8.493 -0.001 RESID 56 (P): HA 4.667 4.667 4.772 -0.105 RESID 56 (P): C 177.445 177.445 177.405 0.040 RESID 56 (P): CA 61.678 61.678 62.163 -0.485 RESID 56 (P): CB 31.995 31.995 31.458 0.537 RESID 57 (Q): N 122.020 122.020 124.759 -2.739 RESID 57 (Q): HA 3.890 3.890 4.063 -0.173 RESID 57 (Q): C 176.735 176.735 176.680 0.055 RESID 57 (Q): CA 56.872 56.872 56.238 0.634 RESID 57 (Q): CB 27.842 27.842 28.827 -0.985 RESID 57 (Q): H 8.466 8.466 8.057 0.409 RESID 58 (G): N 112.805 112.805 111.184 1.621 RESID 58 (G): C 172.686 172.686 173.399 -0.713 RESID 58 (G): CA 46.372 46.372 45.029 1.343 RESID 58 (G): H 8.713 8.713 8.686 0.027 RESID 59 (A): N 122.839 122.839 125.174 -2.335 RESID 59 (A): HA 4.551 4.551 4.536 0.015 RESID 59 (A): C 176.659 176.659 175.997 0.662 RESID 59 (A): CA 50.732 50.732 51.153 -0.421 RESID 59 (A): CB 20.724 20.724 21.298 -0.574 RESID 59 (A): H 6.982 6.982 7.358 -0.376 RESID 60 (E): N 123.390 123.390 118.951 4.439 RESID 60 (E): HA 4.307 4.307 4.339 -0.032 RESID 60 (E): C 173.876 173.876 175.558 -1.682 RESID 60 (E): CA 56.828 56.828 56.546 0.282 RESID 60 (E): CB 30.314 30.314 30.961 -0.647 RESID 60 (E): H 8.260 8.260 8.263 -0.003 RESID 61 (I): N 130.883 130.883 122.319 8.564 RESID 61 (I): HA 4.822 4.822 4.614 0.208 RESID 61 (I): C 175.267 175.267 175.116 0.151 RESID 61 (I): CA 57.423 57.423 58.675 -1.252 RESID 61 (I): CB 35.752 35.752 39.018 -3.266 RESID 61 (I): H 9.103 9.103 8.421 0.682 RESID 62 (V): N 127.879 127.879 128.085 -0.206 RESID 62 (V): HA 4.348 4.348 4.847 -0.499 RESID 62 (V): C 175.598 175.598 175.732 -0.134 RESID 62 (V): CA 60.743 60.743 60.286 0.457 RESID 62 (V): CB 31.204 31.204 31.076 0.128 RESID 62 (V): H 8.992 8.992 8.809 0.183 RESID 63 (F): N 125.354 125.354 128.833 -3.479 RESID 63 (F): HA 4.993 4.993 4.440 0.553 RESID 63 (F): C 175.507 175.507 175.007 0.500 RESID 63 (F): CA 57.807 57.807 59.311 -1.504 RESID 63 (F): CB 39.608 39.608 39.730 -0.122 RESID 63 (F): H 9.521 9.521 8.376 1.145 RESID 64 (K): N 123.471 123.471 122.726 0.745 RESID 64 (K): HA 5.093 5.093 5.233 -0.140 RESID 64 (K): C 175.877 175.877 175.489 0.388 RESID 64 (K): CA 54.381 54.381 55.464 -1.083 RESID 64 (K): CB 33.069 33.069 34.294 -1.225 RESID 64 (K): H 8.977 8.977 8.303 0.674 RESID 65 (I): N 125.792 125.792 125.817 -0.025 RESID 65 (I): HA 5.803 5.803 5.699 0.104 RESID 65 (I): C 175.724 175.724 175.761 -0.037 RESID 65 (I): CA 59.764 59.764 60.185 -0.421 RESID 65 (I): CB 41.388 41.388 41.430 -0.042 RESID 65 (I): H 9.390 9.390 8.432 0.958 RESID 66 (T): N 119.455 119.455 120.541 -1.086 RESID 66 (T): HA 4.583 4.583 4.576 0.007 RESID 66 (T): C 170.978 170.978 172.319 -1.341 RESID 66 (T): CA 61.233 61.233 61.141 0.092 RESID 66 (T): CB 70.456 70.456 69.538 0.918 RESID 66 (T): H 8.176 8.176 8.157 0.019 RESID 67 (S): N 115.523 115.523 121.200 -5.677 RESID 67 (S): HA 6.316 6.316 5.029 1.287 RESID 67 (S): C 174.516 174.516 172.814 1.702 RESID 67 (S): CA 51.222 51.222 55.167 -3.945 RESID 67 (S): CB 66.501 66.501 65.199 1.302 RESID 67 (S): H 7.190 7.190 8.302 -1.112 RESID 68 (P): HA 4.828 4.828 4.281 0.547 RESID 68 (P): C 174.360 174.360 175.802 -1.442 RESID 68 (P): CA 62.568 62.568 64.697 -2.128 RESID 68 (P): CB 32.489 32.489 31.966 0.523 RESID 69 (D): N 120.505 120.505 117.219 3.286 RESID 69 (D): HA 4.748 4.748 4.914 -0.166 RESID 69 (D): C 173.775 173.775 174.556 -0.781 RESID 69 (D): CA 55.449 55.449 53.730 1.718 RESID 69 (D): CB 41.981 41.981 42.368 -0.387 RESID 69 (D): H 8.594 8.594 8.401 0.193 RESID 70 (V): N 120.074 120.074 113.792 6.282 RESID 70 (V): HA 4.574 4.574 4.441 0.133 RESID 70 (V): C 174.866 174.866 174.268 0.598 RESID 70 (V): CA 59.231 59.231 60.267 -1.036 RESID 70 (V): CB 35.060 35.060 34.043 1.017 RESID 70 (V): H 10.855 10.855 7.586 3.269 RESID 71 (I): N 121.272 121.272 124.209 -2.937 RESID 71 (I): HA 4.438 4.438 4.161 0.277 RESID 71 (I): CA 62.434 62.434 61.284 1.150 RESID 71 (I): CB 38.521 38.521 37.850 0.671 RESID 71 (I): H 7.670 7.670 8.415 -0.745 RESID 73 (G): C 172.580 172.580 172.448 0.132 RESID 73 (G): CA 44.414 44.414 44.136 0.278 RESID 74 (F): N 123.714 123.714 117.603 6.111 RESID 74 (F): HA 4.285 4.285 4.806 -0.521 RESID 74 (F): C 171.502 171.502 173.721 -2.219 RESID 74 (F): CA 58.697 58.697 55.076 3.621 RESID 74 (F): CB 40.795 40.795 41.116 -0.321 RESID 74 (F): H 8.712 8.712 7.183 1.529 RESID 75 (H): N 124.835 124.835 123.438 1.397 RESID 75 (H): HA 5.458 5.458 4.746 0.712 RESID 75 (H): C 172.817 172.817 174.232 -1.415 RESID 75 (H): CA 52.423 52.423 55.226 -2.803 RESID 75 (H): CB 29.523 29.523 29.968 -0.445 RESID 75 (H): H 7.786 7.786 8.828 -1.042 RESID 76 (V): N 124.569 124.569 126.039 -1.470 RESID 76 (V): HA 4.293 4.293 3.849 0.444 RESID 76 (V): C 175.843 175.843 175.819 0.024 RESID 76 (V): CA 60.699 60.699 62.053 -1.354 RESID 76 (V): CB 30.368 30.368 32.601 -2.233 RESID 76 (V): H 6.558 6.558 8.108 -1.550 RESID 77 (E): N 132.091 132.091 125.297 6.794 RESID 77 (E): HA 3.889 3.889 4.167 -0.278 RESID 77 (E): C 176.941 176.941 178.046 -1.105 RESID 77 (E): CA 58.697 58.697 56.775 1.922 RESID 77 (E): CB 30.215 30.215 30.087 0.128 RESID 77 (E): H 8.977 8.977 8.199 0.778 RESID 78 (G): N 111.143 111.143 108.013 3.130 RESID 78 (G): C 174.152 174.152 174.224 -0.072 RESID 78 (G): CA 45.260 45.260 45.993 -0.733 RESID 78 (G): H 8.052 8.052 8.771 -0.719 RESID 79 (T): N 109.705 109.705 118.410 -8.705 RESID 79 (T): HA 4.949 4.949 4.564 0.385 RESID 79 (T): C 173.397 173.397 174.078 -0.681 RESID 79 (T): CA 60.076 60.076 60.795 -0.719 RESID 79 (T): CB 72.829 72.829 71.416 1.413 RESID 79 (T): H 7.810 7.810 7.874 -0.064 RESID 80 (N): N 116.427 116.427 122.102 -5.675 RESID 80 (N): HA 4.920 4.920 4.776 0.144 RESID 80 (N): C 175.665 175.665 174.333 1.332 RESID 80 (N): CA 52.023 52.023 53.179 -1.156 RESID 80 (N): CB 37.532 37.532 37.371 0.161 RESID 80 (N): H 7.856 7.856 8.807 -0.951 RESID 81 (I): N 121.552 121.552 122.634 -1.082 RESID 81 (I): HA 3.797 3.797 3.938 -0.141 RESID 81 (I): C 176.564 176.564 173.579 2.985 RESID 81 (I): CA 62.523 62.523 61.073 1.450 RESID 81 (I): CB 38.101 38.101 38.096 0.005 RESID 81 (I): H 8.493 8.493 7.781 0.712 RESID 82 (N): N 131.507 131.507 127.472 4.035 RESID 82 (N): HA 5.151 5.151 4.820 0.331 RESID 82 (N): C 173.025 173.025 174.072 -1.047 RESID 82 (N): CA 54.267 54.267 51.737 2.530 RESID 82 (N): CB 39.806 39.806 39.208 0.598 RESID 82 (N): H 8.911 8.911 8.407 0.504 RESID 83 (V): N 120.866 120.866 120.108 0.758 RESID 83 (V): HA 4.665 4.665 4.386 0.279 RESID 83 (V): C 173.954 173.954 174.546 -0.592 RESID 83 (V): CA 60.120 60.120 61.491 -1.371 RESID 83 (V): CB 35.653 35.653 32.566 3.087 RESID 83 (V): H 8.356 8.356 8.159 0.197 RESID 84 (E): N 125.997 125.997 126.656 -0.659 RESID 84 (E): HA 4.587 4.587 4.537 0.050 RESID 84 (E): C 174.600 174.600 174.906 -0.306 RESID 84 (E): CA 56.027 56.027 55.952 0.075 RESID 84 (E): CB 30.809 30.809 31.087 -0.278 RESID 84 (E): H 8.534 8.534 8.508 0.026 RESID 85 (V): N 125.888 125.888 123.555 2.333 RESID 85 (V): HA 4.049 4.049 4.443 -0.394 RESID 85 (V): C 173.256 173.256 175.101 -1.845 RESID 85 (V): CA 61.517 61.517 61.041 0.475 RESID 85 (V): CB 32.786 32.786 34.311 -1.525 RESID 85 (V): H 8.782 8.782 8.208 0.574 RESID 86 (L): N 128.745 128.745 125.598 3.147 RESID 86 (L): HA 4.801 4.801 4.577 0.224 RESID 86 (L): CA 51.934 51.934 53.312 -1.379 RESID 86 (L): CB 42.410 42.410 40.552 1.858 RESID 86 (L): H 9.131 9.131 8.305 0.826 RESID 87 (P): HA 4.664 4.664 4.207 0.457 RESID 87 (P): C 178.454 178.454 177.310 1.144 RESID 87 (P): CA 62.612 62.612 63.092 -0.480 RESID 87 (P): CB 31.205 31.205 32.092 -0.886 RESID 88 (G): N 112.804 112.804 108.570 4.234 RESID 88 (G): C 173.451 173.451 173.058 0.393 RESID 88 (G): CA 45.082 45.082 45.106 -0.024 RESID 88 (G): H 9.103 9.103 8.531 0.572 RESID 89 (E): N 118.355 118.355 116.798 1.557 RESID 89 (E): HA 5.100 5.100 4.509 0.591 RESID 89 (E): C 176.719 176.719 174.881 1.838 RESID 89 (E): CA 54.247 54.247 54.631 -0.384 RESID 89 (E): CB 32.863 32.863 31.843 1.020 RESID 89 (E): H 7.764 7.764 7.418 0.346 RESID 90 (V): N 127.142 127.142 124.708 2.434 RESID 90 (V): HA 4.500 4.500 4.532 -0.032 RESID 90 (V): C 176.838 176.838 175.052 1.786 RESID 90 (V): CA 61.856 61.856 62.491 -0.635 RESID 90 (V): CB 33.138 33.138 32.958 0.180 RESID 90 (V): H 8.830 8.830 8.057 0.773 RESID 91 (S): N 127.859 127.859 122.113 5.746 RESID 91 (S): HA 4.924 4.924 4.797 0.127 RESID 91 (S): C 173.015 173.015 173.264 -0.249 RESID 91 (S): CA 58.118 58.118 57.589 0.529 RESID 91 (S): CB 63.931 63.931 65.074 -1.143 RESID 91 (S): H 9.710 9.710 8.331 1.379 RESID 92 (T): N 122.627 122.627 118.637 3.990 RESID 92 (T): HA 5.682 5.682 5.311 0.371 RESID 92 (T): C 174.480 174.480 173.186 1.294 RESID 92 (T): CA 61.856 61.856 61.791 0.065 RESID 92 (T): CB 70.160 70.160 70.576 -0.416 RESID 92 (T): H 8.864 8.864 8.366 0.498 RESID 93 (V): N 126.698 126.698 124.539 2.159 RESID 93 (V): HA 4.507 4.507 4.549 -0.042 RESID 93 (V): C 173.002 173.002 174.099 -1.097 RESID 93 (V): CA 60.654 60.654 59.935 0.719 RESID 93 (V): CB 35.653 35.653 35.292 0.360 RESID 93 (V): H 8.806 8.806 8.258 0.548 RESID 94 (R): N 126.396 126.396 126.698 -0.302 RESID 94 (R): HA 5.890 5.890 5.350 0.540 RESID 94 (R): C 175.885 175.885 175.459 0.426 RESID 94 (R): CA 54.381 54.381 54.819 -0.438 RESID 94 (R): CB 32.588 32.588 30.016 2.572 RESID 94 (R): H 8.630 8.630 8.650 -0.020 RESID 95 (Y): N 126.390 126.390 127.261 -0.871 RESID 95 (Y): HA 4.320 4.320 4.770 -0.450 RESID 95 (Y): C 172.683 172.683 173.915 -1.232 RESID 95 (Y): CA 59.586 59.586 58.054 1.532 RESID 95 (Y): CB 44.453 44.453 40.410 4.043 RESID 95 (Y): H 9.623 9.623 8.223 1.400 RESID 96 (T): N 121.396 121.396 121.898 -0.502 RESID 96 (T): HA 4.684 4.684 4.669 0.015 RESID 96 (T): C 172.729 172.729 173.458 -0.729 RESID 96 (T): CA 61.322 61.322 60.927 0.395 RESID 96 (T): CB 70.160 70.160 70.872 -0.712 RESID 96 (T): H 6.742 6.742 7.869 -1.127 RESID 97 (F): N 126.539 126.539 125.428 1.111 RESID 97 (F): HA 4.453 4.453 4.463 -0.010 RESID 97 (F): C 176.075 176.075 175.808 0.267 RESID 97 (F): CA 58.207 58.207 57.498 0.709 RESID 97 (F): CB 39.908 39.908 41.515 -1.607 RESID 97 (F): H 8.933 8.933 8.706 0.227 RESID 98 (K): N 123.417 123.417 118.716 4.701 RESID 98 (K): HA 4.393 4.393 4.397 -0.004 RESID 98 (K): C 175.939 175.939 175.904 0.035 RESID 98 (K): CA 56.783 56.783 56.290 0.493 RESID 98 (K): CB 32.984 32.984 33.728 -0.744 RESID 98 (K): H 8.604 8.604 8.415 0.189 RESID 99 (R): N 118.424 118.424 119.826 -1.402 RESID 99 (R): HA 5.020 5.020 4.684 0.337 RESID 99 (R): C 174.332 174.332 173.422 0.910 RESID 99 (R): CA 52.601 52.601 53.852 -1.251 RESID 99 (R): CB 31.600 31.600 32.144 -0.544 RESID 99 (R): H 7.801 7.801 7.907 -0.106 RESID 100 (P): HA 4.383 4.383 4.350 0.033 RESID 100 (P): C 175.190 175.190 176.622 -1.432 RESID 100 (P): CA 62.568 62.568 62.635 -0.067 RESID 100 (P): CB 32.588 32.588 32.316 0.272 RESID 101 (G): N 108.626 108.626 108.309 0.317 RESID 101 (G): C 171.375 171.375 172.435 -1.060 RESID 101 (G): CA 44.103 44.103 44.855 -0.752 RESID 101 (G): H 8.685 8.685 7.696 0.989 RESID 102 (E): N 119.327 119.327 123.547 -4.220 RESID 102 (E): HA 5.151 5.151 4.394 0.757 RESID 102 (E): C 176.066 176.066 174.963 1.103 RESID 102 (E): CA 55.404 55.404 55.157 0.247 RESID 102 (E): CB 31.204 31.204 30.777 0.427 RESID 102 (E): H 8.144 8.144 8.328 -0.184 RESID 103 (Y): N 125.807 125.807 121.014 4.793 RESID 103 (Y): HA 4.646 4.646 4.916 -0.270 RESID 103 (Y): C 174.711 174.711 173.701 1.010 RESID 103 (Y): CA 56.338 56.338 56.655 -0.317 RESID 103 (Y): CB 40.189 40.189 40.645 -0.456 RESID 103 (Y): H 9.687 9.687 8.433 1.254 RESID 104 (R): N 124.463 124.463 121.035 3.428 RESID 104 (R): HA 4.627 4.627 5.187 -0.560 RESID 104 (R): C 174.570 174.570 175.374 -0.804 RESID 104 (R): CA 56.765 56.765 55.077 1.688 RESID 104 (R): CB 31.698 31.698 32.677 -0.979 RESID 104 (R): H 8.902 8.902 8.241 0.661 RESID 105 (I): N 124.589 124.589 118.571 6.018 RESID 105 (I): HA 4.369 4.369 3.669 0.700 RESID 105 (I): C 175.576 175.576 173.990 1.586 RESID 105 (I): CA 59.935 59.935 62.184 -2.249 RESID 105 (I): CB 39.811 39.811 38.993 0.818 RESID 105 (I): H 8.289 8.289 8.307 -0.018 RESID 106 (I): N 121.777 121.777 124.803 -3.026 RESID 106 (I): HA 5.038 5.038 4.434 0.604 RESID 106 (I): CA 59.223 59.223 60.376 -1.153 RESID 106 (I): CB 42.475 42.475 39.040 3.435 RESID 106 (I): H 8.765 8.765 8.030 0.735 RESID 109 (Q): HA 4.122 4.122 4.213 -0.091 RESID 109 (Q): C 175.724 175.724 175.959 -0.235 RESID 109 (Q): CA 56.472 56.472 56.715 -0.243 RESID 109 (Q): CB 29.128 29.128 29.303 -0.175 RESID 110 (Y): N 120.856 120.856 116.044 4.812 RESID 110 (Y): HA 4.489 4.489 4.579 -0.090 RESID 110 (Y): CA 57.985 57.985 58.644 -0.659 RESID 110 (Y): CB 37.927 37.927 38.368 -0.441 RESID 110 (Y): H 8.191 8.191 8.375 -0.184 RESID 111 (C): N 120.561 120.561 119.522 1.039 RESID 111 (C): HA 4.383 4.383 3.602 0.781 RESID 111 (C): C 174.692 174.692 175.038 -0.346 RESID 111 (C): CA 58.617 58.617 60.131 -1.514 RESID 111 (C): CB 27.976 27.976 27.055 0.921 RESID 111 (C): H 8.166 8.166 7.761 0.405 RESID 112 (G): N 111.467 111.467 103.816 7.651 RESID 112 (G): C 173.900 173.900 172.333 1.567 RESID 112 (G): CA 45.145 45.145 44.435 0.710 RESID 112 (G): H 8.239 8.239 7.737 0.502 RESID 113 (L): N 122.150 122.150 114.737 7.413 RESID 113 (L): HA 4.324 4.324 4.868 -0.544 RESID 113 (L): C 178.068 178.068 175.570 2.498 RESID 113 (L): CA 55.718 55.718 54.592 1.126 RESID 113 (L): CB 42.079 42.079 42.432 -0.353 RESID 113 (L): H 8.179 8.179 8.502 -0.323 RESID 114 (G): N 109.278 109.278 108.940 0.338 RESID 114 (G): C 174.142 174.142 173.853 0.289 RESID 114 (G): CA 45.349 45.349 46.039 -0.690 RESID 114 (G): H 8.393 8.393 7.875 0.518 RESID 117 (N): N 120.387 120.387 116.305 4.082 RESID 117 (N): HA 4.678 4.678 4.469 0.209 RESID 117 (N): C 174.422 174.422 175.122 -0.700 RESID 117 (N): CA 53.179 53.179 53.312 -0.133 RESID 117 (N): CB 39.015 39.015 38.755 0.260 RESID 117 (N): H 8.522 8.522 8.501 0.021 RESID 118 (M): N 120.526 120.526 118.902 1.624 RESID 118 (M): C 173.321 173.321 176.170 -2.849 RESID 118 (M): CA 55.360 55.360 56.377 -1.017 RESID 118 (M): CB 34.467 34.467 33.672 0.795 RESID 118 (M): H 7.981 7.981 8.351 -0.370 RESID 119 (F): N 119.704 119.704 119.041 0.663 RESID 119 (F): HA 5.822 5.822 4.612 1.210 RESID 119 (F): C 174.894 174.894 175.989 -1.095 RESID 119 (F): CA 56.116 56.116 56.306 -0.190 RESID 119 (F): CB 42.377 42.377 39.642 2.735 RESID 119 (F): H 8.068 8.068 8.044 0.024 RESID 120 (G): N 109.869 109.869 106.483 3.386 RESID 120 (G): C 172.817 172.817 172.868 -0.051 RESID 120 (G): CA 44.281 44.281 43.557 0.724 RESID 120 (G): H 8.984 8.984 8.369 0.615 RESID 121 (T): N 115.820 115.820 114.375 1.445 RESID 121 (T): HA 5.068 5.068 4.668 0.400 RESID 121 (T): C 173.062 173.062 173.060 0.002 RESID 121 (T): CA 62.745 62.745 61.838 0.907 RESID 121 (T): CB 72.533 72.533 71.232 1.301 RESID 121 (T): H 8.123 8.123 8.378 -0.255 RESID 122 (I): N 127.420 127.420 124.682 2.738 RESID 122 (I): HA 4.835 4.835 4.508 0.327 RESID 122 (I): C 174.260 174.260 173.401 0.859 RESID 122 (I): CA 60.076 60.076 60.300 -0.223 RESID 122 (I): CB 40.399 40.399 42.951 -2.552 RESID 122 (I): H 9.152 9.152 8.853 0.299 RESID 123 (V): N 130.032 130.032 119.271 10.761 RESID 123 (V): HA 4.379 4.379 4.263 0.116 RESID 123 (V): C 174.012 174.012 173.397 0.615 RESID 123 (V): CA 61.811 61.811 59.723 2.088 RESID 123 (V): CB 33.280 33.280 35.407 -2.127 RESID 123 (V): H 9.601 9.601 8.117 1.484 RESID 124 (V): N 128.765 128.765 124.314 4.451 RESID 124 (V): HA 4.699 4.699 4.515 0.184 RESID 124 (V): C 177.239 177.239 175.569 1.670 RESID 124 (V): CA 60.565 60.565 60.936 -0.371 RESID 124 (V): CB 31.303 31.303 33.621 -2.318 RESID 124 (V): H 9.056 9.056 7.726 1.330 RESID 125 (K): N 129.953 129.953 127.243 2.710 RESID 125 (K): HA 4.341 4.341 4.614 -0.273 RESID 125 (K): C 175.317 175.317 175.999 -0.682 RESID 125 (K): CA 55.449 55.449 53.822 1.627 RESID 125 (K): CB 33.577 33.577 33.292 0.285 RESID 125 (K): H 8.854 8.854 8.611 0.243 N HA C CA CB H RESID 3 (I): 4.287 -0.231 -0.272 -0.540 1.131 -0.096 RESID 4 (P): ----- -0.064 0.918 0.162 -0.506 ----- RESID 5 (A): 1.900 -0.224 1.650 -0.045 -0.327 0.184 RESID 6 (G): -0.978 ----- 0.486 -0.283 ----- 0.083 RESID 7 (K): 1.535 -0.142 0.995 0.409 -0.798 -0.217 RESID 8 (L): 5.062 0.109 1.551 -0.351 0.131 -0.137 RESID 9 (E): 5.351 -0.234 -0.312 1.527 -1.611 0.142 RESID 10 (R): 0.566 0.492 -0.510 -0.807 1.527 -0.305 RESID 11 (V): -2.155 0.006 -1.254 -0.543 0.449 0.170 RESID 12 (D): 6.911 -0.027 ----- -1.307 -2.381 0.137 RESID 13 (P): ----- ----- 0.380 0.686 -0.270 ----- RESID 14 (T): -6.703 0.178 1.323 -1.302 0.530 0.225 RESID 15 (T): -2.475 0.266 2.887 0.128 1.767 -0.549 RESID 16 (V): -1.097 0.303 0.472 -0.414 -0.720 -0.152 RESID 17 (R): 0.030 -0.071 -2.230 -0.747 0.313 -0.195 RESID 18 (Q): -0.989 0.094 0.031 -0.512 1.305 -0.348 RESID 19 (E): -0.499 0.104 0.154 -0.480 0.467 0.379 RESID 20 (G): 1.083 ----- 1.781 -0.289 ----- 0.836 RESID 21 (P): ----- -0.501 0.175 0.358 -1.063 ----- RESID 22 (W): 1.896 -0.266 -1.807 2.725 0.541 0.718 RESID 23 (A): -1.105 -0.609 -0.826 1.531 -0.874 0.213 RESID 24 (D): -2.874 0.108 0.928 -1.708 -0.889 0.194 RESID 25 (P): ----- -0.076 0.027 -0.329 -0.161 ----- RESID 26 (A): -0.880 0.037 0.467 -0.248 -0.035 0.100 RESID 27 (Q): 1.398 0.353 -0.899 -1.033 0.524 0.188 RESID 28 (A): -0.625 0.215 -0.976 0.853 1.754 -0.299 RESID 29 (V): -3.042 -0.050 1.304 1.355 -1.751 0.126 RESID 30 (V): 2.946 -0.144 0.493 0.229 -0.758 1.172 RESID 31 (Q): 2.259 -0.084 0.669 0.049 -1.876 0.323 RESID 32 (T): -1.657 -0.223 0.080 0.405 -1.047 0.049 RESID 33 (G): 1.183 ----- -1.797 1.242 ----- 0.629 RESID 34 (P): ----- ----- 0.521 0.126 -0.824 ----- RESID 35 (N): 4.475 0.248 0.301 -0.781 0.467 0.409 RESID 36 (Q): 2.142 0.732 -0.514 0.320 3.265 -0.532 RESID 37 (Y): 0.871 0.250 -1.475 0.041 0.516 0.101 RESID 38 (T): 0.797 0.625 -1.582 -1.361 1.348 0.556 RESID 39 (V): -1.574 1.086 0.376 -2.517 1.459 0.832 RESID 40 (Y): 6.137 -0.477 -0.969 1.601 -4.006 0.709 RESID 41 (V): 0.565 0.710 1.258 -1.140 -0.933 -0.852 RESID 42 (L): 0.786 0.203 0.722 -1.477 -1.004 1.106 RESID 43 (A): 3.781 0.518 -1.627 -1.537 -0.005 0.588 RESID 44 (F): 0.470 0.305 -2.275 -1.994 1.781 0.397 RESID 45 (A): -0.247 -1.037 0.245 -6.306 -3.482 0.928 RESID 46 (F): 9.444 0.700 -2.692 2.952 3.074 -0.382 RESID 47 (G): 0.515 ----- -4.839 0.144 ----- -0.102 RESID 48 (Y): 1.390 0.337 1.475 -0.159 2.179 0.036 RESID 49 (Q): 0.145 0.181 ----- -0.978 3.484 0.828 RESID 50 (P): ----- 0.138 -1.483 -0.047 2.301 ----- RESID 51 (N): -3.615 0.097 ----- -0.405 2.044 -0.159 RESID 52 (P): ----- 0.803 0.814 0.606 2.825 ----- RESID 53 (I): -2.312 -0.450 -0.711 2.471 -1.059 0.283 RESID 54 (E): 6.737 1.013 0.984 -0.839 -1.191 0.098 RESID 55 (V): -8.658 0.165 -1.060 -2.495 0.507 -0.001 RESID 56 (P): ----- -0.105 0.040 -0.485 0.537 ----- RESID 57 (Q): -2.739 -0.173 0.055 0.634 -0.985 0.409 RESID 58 (G): 1.621 ----- -0.713 1.343 ----- 0.027 RESID 59 (A): -2.335 0.015 0.662 -0.421 -0.574 -0.376 RESID 60 (E): 4.439 -0.032 -1.682 0.282 -0.647 -0.003 RESID 61 (I): 8.564 0.208 0.151 -1.252 -3.266 0.682 RESID 62 (V): -0.206 -0.499 -0.134 0.457 0.128 0.183 RESID 63 (F): -3.479 0.553 0.500 -1.504 -0.122 1.145 RESID 64 (K): 0.745 -0.140 0.388 -1.083 -1.225 0.674 RESID 65 (I): -0.025 0.104 -0.037 -0.421 -0.042 0.958 RESID 66 (T): -1.086 0.007 -1.341 0.092 0.918 0.019 RESID 67 (S): -5.677 1.287 1.702 -3.945 1.302 -1.112 RESID 68 (P): ----- 0.547 -1.442 -2.128 0.523 ----- RESID 69 (D): 3.286 -0.166 -0.781 1.718 -0.387 0.193 RESID 70 (V): 6.282 0.133 0.598 -1.036 1.017 3.269 RESID 71 (I): -2.937 0.277 ----- 1.150 0.671 -0.745 RESID 73 (G): ----- ----- 0.132 0.278 ----- ----- RESID 74 (F): 6.111 -0.521 -2.219 3.621 -0.321 1.529 RESID 75 (H): 1.397 0.712 -1.415 -2.803 -0.445 -1.042 RESID 76 (V): -1.470 0.444 0.024 -1.354 -2.233 -1.550 RESID 77 (E): 6.794 -0.278 -1.105 1.922 0.128 0.778 RESID 78 (G): 3.130 ----- -0.072 -0.733 ----- -0.719 RESID 79 (T): -8.705 0.385 -0.681 -0.719 1.413 -0.064 RESID 80 (N): -5.675 0.144 1.332 -1.156 0.161 -0.951 RESID 81 (I): -1.082 -0.141 2.985 1.450 0.005 0.712 RESID 82 (N): 4.035 0.331 -1.047 2.530 0.598 0.504 RESID 83 (V): 0.758 0.279 -0.592 -1.371 3.087 0.197 RESID 84 (E): -0.659 0.050 -0.306 0.075 -0.278 0.026 RESID 85 (V): 2.333 -0.394 -1.845 0.475 -1.525 0.574 RESID 86 (L): 3.147 0.224 ----- -1.379 1.858 0.826 RESID 87 (P): ----- 0.457 1.144 -0.480 -0.886 ----- RESID 88 (G): 4.234 ----- 0.393 -0.024 ----- 0.572 RESID 89 (E): 1.557 0.591 1.838 -0.384 1.020 0.346 RESID 90 (V): 2.434 -0.032 1.786 -0.635 0.180 0.773 RESID 91 (S): 5.746 0.127 -0.249 0.529 -1.143 1.379 RESID 92 (T): 3.990 0.371 1.294 0.065 -0.416 0.498 RESID 93 (V): 2.159 -0.042 -1.097 0.719 0.360 0.548 RESID 94 (R): -0.302 0.540 0.426 -0.438 2.572 -0.020 RESID 95 (Y): -0.871 -0.450 -1.232 1.532 4.043 1.400 RESID 96 (T): -0.502 0.015 -0.729 0.395 -0.712 -1.127 RESID 97 (F): 1.111 -0.010 0.267 0.709 -1.607 0.227 RESID 98 (K): 4.701 -0.004 0.035 0.493 -0.744 0.189 RESID 99 (R): -1.402 0.337 0.910 -1.251 -0.544 -0.106 RESID 100 (P): ----- 0.033 -1.432 -0.067 0.272 ----- RESID 101 (G): 0.317 ----- -1.060 -0.752 ----- 0.989 RESID 102 (E): -4.220 0.757 1.103 0.247 0.427 -0.184 RESID 103 (Y): 4.793 -0.270 1.010 -0.317 -0.456 1.254 RESID 104 (R): 3.428 -0.560 -0.804 1.688 -0.979 0.661 RESID 105 (I): 6.018 0.700 1.586 -2.249 0.818 -0.018 RESID 106 (I): -3.026 0.604 ----- -1.153 3.435 0.735 RESID 109 (Q): ----- -0.091 -0.235 -0.243 -0.175 ----- RESID 110 (Y): 4.812 -0.090 ----- -0.659 -0.441 -0.184 RESID 111 (C): 1.039 0.781 -0.346 -1.514 0.921 0.405 RESID 112 (G): 7.651 ----- 1.567 0.710 ----- 0.502 RESID 113 (L): 7.413 -0.544 2.498 1.126 -0.353 -0.323 RESID 114 (G): 0.338 ----- 0.289 -0.690 ----- 0.518 RESID 117 (N): 4.082 0.209 -0.700 -0.133 0.260 0.021 RESID 118 (M): 1.624 ----- -2.849 -1.017 0.795 -0.370 RESID 119 (F): 0.663 1.210 -1.095 -0.190 2.735 0.024 RESID 120 (G): 3.386 ----- -0.051 0.724 ----- 0.615 RESID 121 (T): 1.445 0.400 0.002 0.907 1.301 -0.255 RESID 122 (I): 2.738 0.327 0.859 -0.223 -2.552 0.299 RESID 123 (V): 10.761 0.116 0.615 2.088 -2.127 1.484 RESID 124 (V): 4.451 0.184 1.670 -0.371 -2.318 1.330 RESID 125 (K): 2.710 -0.273 -0.682 1.627 0.285 0.243 DATA CS_STAT_INFO N RMS: 3.903 ppm Count: 126 Average Difference: -1.544 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 126 Average Difference: -0.137 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 112 Average Difference: 0.042 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 119 Average Difference: 0.148 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 107 Average Difference: -0.130 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.759 ppm Count: 126 Average Difference: -0.256 +/- 0.718 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 122.171 3.966 RESID 2 (V): HA 4.026 4.026 4.434 -0.408 RESID 2 (V): C 176.484 176.484 173.962 2.522 RESID 2 (V): CA 62.568 62.568 61.938 0.631 RESID 2 (V): CB 32.391 32.391 33.340 -0.949 RESID 2 (V): H 8.035 8.035 7.823 0.212 RESID 3 (I): N 124.059 124.059 123.386 0.673 RESID 3 (I): HA 4.495 4.495 4.776 -0.281 RESID 3 (I): C 174.606 174.606 174.044 0.562 RESID 3 (I): CA 58.385 58.385 58.535 -0.151 RESID 3 (I): CB 38.521 38.521 38.449 0.072 RESID 3 (I): H 7.856 7.856 8.094 -0.238 RESID 4 (P): HA 4.373 4.373 4.430 -0.057 RESID 4 (P): C 176.585 176.585 175.404 1.181 RESID 4 (P): CA 63.190 63.190 62.960 0.230 RESID 4 (P): CB 31.964 31.964 32.344 -0.380 RESID 5 (A): N 125.371 125.371 121.221 4.150 RESID 5 (A): HA 4.287 4.287 4.334 -0.047 RESID 5 (A): C 178.454 178.454 177.492 0.962 RESID 5 (A): CA 52.735 52.735 52.176 0.559 RESID 5 (A): CB 19.043 19.043 19.018 0.024 RESID 5 (A): H 8.458 8.458 8.457 0.001 RESID 6 (G): N 108.626 108.626 108.379 0.247 RESID 6 (G): C 173.996 173.996 174.579 -0.583 RESID 6 (G): CA 45.171 45.171 44.894 0.277 RESID 6 (G): H 8.378 8.378 8.392 -0.014 RESID 7 (K): N 121.320 121.320 119.580 1.740 RESID 7 (K): HA 4.329 4.329 4.638 -0.309 RESID 7 (K): C 176.362 176.362 176.785 -0.423 RESID 7 (K): CA 56.116 56.116 55.324 0.792 RESID 7 (K): CB 32.984 32.984 34.013 -1.029 RESID 7 (K): H 7.976 7.976 7.554 0.422 RESID 8 (L): N 124.548 124.548 118.248 6.300 RESID 8 (L): HA 4.391 4.391 4.349 0.042 RESID 8 (L): C 176.772 176.772 176.397 0.375 RESID 8 (L): CA 55.182 55.182 55.183 -0.001 RESID 8 (L): CB 42.475 42.475 42.364 0.111 RESID 8 (L): H 8.283 8.283 8.262 0.021 RESID 9 (E): N 124.888 124.888 118.376 6.512 RESID 9 (E): HA 4.390 4.390 4.348 0.042 RESID 9 (E): C 174.919 174.919 176.009 -1.090 RESID 9 (E): CA 56.472 56.472 56.219 0.253 RESID 9 (E): CB 30.611 30.611 30.441 0.170 RESID 9 (E): H 8.679 8.679 8.559 0.120 RESID 10 (R): N 123.557 123.557 123.521 0.036 RESID 10 (R): HA 4.972 4.972 4.896 0.076 RESID 10 (R): C 175.727 175.727 175.881 -0.154 RESID 10 (R): CA 55.085 55.085 55.455 -0.370 RESID 10 (R): CB 32.545 32.545 31.934 0.611 RESID 10 (R): H 8.248 8.248 8.571 -0.323 RESID 11 (V): N 118.077 118.077 118.933 -0.856 RESID 11 (V): HA 4.380 4.380 4.339 0.041 RESID 11 (V): C 173.297 173.297 174.330 -1.033 RESID 11 (V): CA 59.586 59.586 59.624 -0.038 RESID 11 (V): CB 34.763 34.763 34.606 0.157 RESID 11 (V): H 8.039 8.039 7.924 0.115 RESID 12 (D): N 123.786 123.786 114.259 9.527 RESID 12 (D): HA 4.951 4.951 4.915 0.036 RESID 12 (D): CA 50.599 50.599 51.185 -0.586 RESID 12 (D): CB 41.388 41.388 41.657 -0.269 RESID 12 (D): H 8.313 8.313 7.954 0.359 RESID 13 (P): C 177.705 177.705 177.139 0.566 RESID 13 (P): CA 64.739 64.739 64.044 0.695 RESID 13 (P): CB 31.622 31.622 31.783 -0.161 RESID 14 (T): N 109.188 109.188 114.702 -5.514 RESID 14 (T): HA 4.252 4.252 4.059 0.193 RESID 14 (T): C 176.733 176.733 175.631 1.102 RESID 14 (T): CA 63.996 63.996 64.882 -0.886 RESID 14 (T): CB 69.270 69.270 69.049 0.221 RESID 14 (T): H 8.413 8.413 7.795 0.618 RESID 15 (T): N 108.904 108.904 109.479 -0.575 RESID 15 (T): HA 4.733 4.733 4.561 0.172 RESID 15 (T): C 177.174 177.174 174.532 2.642 RESID 15 (T): CA 61.589 61.589 61.929 -0.340 RESID 15 (T): CB 70.654 70.654 69.353 1.301 RESID 15 (T): H 7.413 7.413 7.897 -0.484 RESID 16 (V): N 122.387 122.387 123.482 -1.095 RESID 16 (V): HA 4.198 4.198 3.847 0.351 RESID 16 (V): C 175.683 175.683 175.418 0.265 RESID 16 (V): CA 64.452 64.452 64.356 0.096 RESID 16 (V): CB 31.501 31.501 32.112 -0.611 RESID 16 (V): H 7.143 7.143 7.401 -0.258 RESID 17 (R): N 115.917 115.917 115.465 0.452 RESID 17 (R): HA 4.271 4.271 4.478 -0.207 RESID 17 (R): C 175.861 175.861 178.388 -2.527 RESID 17 (R): CA 57.050 57.050 57.594 -0.545 RESID 17 (R): CB 30.026 30.026 29.959 0.067 RESID 17 (R): H 8.227 8.227 8.303 -0.076 RESID 18 (Q): N 117.044 117.044 118.481 -1.437 RESID 18 (Q): HA 4.399 4.399 4.351 0.048 RESID 18 (Q): C 175.506 175.506 175.530 -0.024 RESID 18 (Q): CA 57.139 57.139 57.505 -0.366 RESID 18 (Q): CB 30.809 30.809 29.676 1.133 RESID 18 (Q): H 7.765 7.765 8.024 -0.259 RESID 19 (E): N 118.659 118.659 119.338 -0.679 RESID 19 (E): HA 4.559 4.559 4.466 0.093 RESID 19 (E): C 175.081 175.081 174.899 0.182 RESID 19 (E): CA 55.182 55.182 55.908 -0.726 RESID 19 (E): CB 32.391 32.391 32.045 0.346 RESID 19 (E): H 8.070 8.070 8.112 -0.042 RESID 20 (G): N 113.694 113.694 112.676 1.018 RESID 20 (G): C 174.150 174.150 172.382 1.768 RESID 20 (G): CA 44.548 44.548 44.800 -0.252 RESID 20 (G): H 8.933 8.933 8.110 0.823 RESID 21 (P): HA 3.673 3.673 4.176 -0.503 RESID 21 (P): C 176.703 176.703 176.519 0.184 RESID 21 (P): CA 64.881 64.881 64.470 0.411 RESID 21 (P): CB 30.037 30.037 31.102 -1.065 RESID 22 (W): N 117.898 117.898 115.971 1.927 RESID 22 (W): HA 4.315 4.315 4.624 -0.309 RESID 22 (W): C 174.965 174.965 176.807 -1.842 RESID 22 (W): CA 60.521 60.521 57.765 2.756 RESID 22 (W): CB 29.271 29.271 28.748 0.523 RESID 22 (W): H 8.759 8.759 8.053 0.706 RESID 23 (A): N 120.887 120.887 122.067 -1.180 RESID 23 (A): HA 3.924 3.924 4.431 -0.507 RESID 23 (A): C 177.520 177.520 178.330 -0.810 RESID 23 (A): CA 54.781 54.781 53.423 1.358 RESID 23 (A): CB 18.548 18.548 19.399 -0.851 RESID 23 (A): H 7.232 7.232 7.061 0.171 RESID 24 (D): N 115.176 115.176 117.815 -2.639 RESID 24 (D): HA 5.186 5.186 5.095 0.091 RESID 24 (D): C 176.860 176.860 175.917 0.943 RESID 24 (D): CA 49.620 49.620 51.424 -1.804 RESID 24 (D): CB 41.487 41.487 42.462 -0.975 RESID 24 (D): H 7.718 7.718 7.615 0.103 RESID 25 (P): HA 4.299 4.299 4.377 -0.078 RESID 25 (P): C 177.445 177.445 177.495 -0.050 RESID 25 (P): CA 64.481 64.481 64.463 0.018 RESID 25 (P): CB 31.896 31.896 32.038 -0.142 RESID 26 (A): N 120.150 120.150 119.958 0.192 RESID 26 (A): HA 4.305 4.305 4.245 0.060 RESID 26 (A): C 179.061 179.061 178.135 0.926 RESID 26 (A): CA 53.847 53.847 53.579 0.268 RESID 26 (A): CB 18.252 18.252 18.165 0.087 RESID 26 (A): H 8.158 8.158 8.062 0.096 RESID 27 (Q): N 117.617 117.617 116.132 1.485 RESID 27 (Q): HA 4.695 4.695 4.449 0.246 RESID 27 (Q): C 175.309 175.309 176.310 -1.001 RESID 27 (Q): CA 54.258 54.258 54.876 -0.618 RESID 27 (Q): CB 28.732 28.732 28.908 -0.176 RESID 27 (Q): H 7.732 7.732 7.454 0.278 RESID 28 (A): N 122.069 122.069 122.741 -0.672 RESID 28 (A): HA 4.381 4.381 4.197 0.184 RESID 28 (A): C 176.358 176.358 177.660 -1.302 RESID 28 (A): CA 55.582 55.582 54.710 0.872 RESID 28 (A): CB 20.921 20.921 19.183 1.738 RESID 28 (A): H 6.996 6.996 7.402 -0.406 RESID 29 (V): N 114.478 114.478 117.824 -3.346 RESID 29 (V): HA 4.707 4.707 4.480 0.227 RESID 29 (V): C 176.252 176.252 175.186 1.066 RESID 29 (V): CA 61.989 61.989 61.046 0.943 RESID 29 (V): CB 31.600 31.600 32.285 -0.685 RESID 29 (V): H 7.868 7.868 7.861 0.007 RESID 30 (V): N 129.718 129.718 127.950 1.768 RESID 30 (V): HA 4.387 4.387 4.450 -0.063 RESID 30 (V): C 175.107 175.107 175.292 -0.185 RESID 30 (V): CA 60.743 60.743 60.312 0.431 RESID 30 (V): CB 35.258 35.258 35.089 0.169 RESID 30 (V): H 9.556 9.556 8.196 1.360 RESID 31 (Q): N 129.372 129.372 124.948 4.424 RESID 31 (Q): HA 4.141 4.141 4.242 -0.101 RESID 31 (Q): C 176.413 176.413 175.733 0.680 RESID 31 (Q): CA 57.050 57.050 57.416 -0.366 RESID 31 (Q): CB 27.051 27.051 28.711 -1.660 RESID 31 (Q): H 9.153 9.153 8.703 0.450 RESID 32 (T): N 119.775 119.775 120.260 -0.485 RESID 32 (T): HA 4.392 4.392 4.508 -0.116 RESID 32 (T): C 174.102 174.102 174.158 -0.056 RESID 32 (T): CA 61.678 61.678 61.317 0.361 RESID 32 (T): CB 68.775 68.775 70.236 -1.460 RESID 32 (T): H 8.266 8.266 8.022 0.244 RESID 33 (G): N 111.761 111.761 109.757 2.004 RESID 33 (G): C 170.586 170.586 172.829 -2.243 RESID 33 (G): CA 45.082 45.082 43.464 1.618 RESID 33 (G): H 7.997 7.997 7.357 0.640 RESID 34 (P): C 176.674 176.674 176.186 0.488 RESID 34 (P): CA 64.881 64.881 64.317 0.564 RESID 34 (P): CB 31.361 31.361 31.991 -0.630 RESID 35 (N): N 117.681 117.681 114.953 2.728 RESID 35 (N): HA 4.854 4.854 4.749 0.105 RESID 35 (N): C 173.262 173.262 173.020 0.242 RESID 35 (N): CA 52.123 52.123 52.939 -0.816 RESID 35 (N): CB 39.756 39.756 39.277 0.479 RESID 35 (N): H 8.649 8.649 8.082 0.567 RESID 36 (Q): N 119.276 119.276 115.385 3.891 RESID 36 (Q): HA 5.567 5.567 5.065 0.502 RESID 36 (Q): C 173.292 173.292 173.028 0.264 RESID 36 (Q): CA 54.603 54.603 54.431 0.172 RESID 36 (Q): CB 33.874 33.874 32.655 1.219 RESID 36 (Q): H 6.953 6.953 7.058 -0.105 RESID 37 (Y): N 125.339 125.339 117.323 8.016 RESID 37 (Y): HA 5.064 5.064 4.997 0.067 RESID 37 (Y): C 174.321 174.321 175.105 -0.784 RESID 37 (Y): CA 56.472 56.472 56.767 -0.295 RESID 37 (Y): CB 40.696 40.696 42.549 -1.853 RESID 37 (Y): H 8.898 8.898 8.600 0.298 RESID 38 (T): N 121.935 121.935 120.700 1.235 RESID 38 (T): HA 5.098 5.098 4.509 0.589 RESID 38 (T): C 172.253 172.253 173.472 -1.219 RESID 38 (T): CA 61.589 61.589 62.253 -0.664 RESID 38 (T): CB 69.764 69.764 68.884 0.880 RESID 38 (T): H 9.592 9.592 8.767 0.825 RESID 39 (V): N 126.189 126.189 127.202 -1.013 RESID 39 (V): HA 5.101 5.101 3.953 1.148 RESID 39 (V): C 174.612 174.612 174.623 -0.011 RESID 39 (V): CA 59.631 59.631 60.757 -1.126 RESID 39 (V): CB 34.071 34.071 32.240 1.831 RESID 39 (V): H 8.710 8.710 8.115 0.595 RESID 40 (Y): N 130.243 130.243 124.972 5.271 RESID 40 (Y): HA 4.641 4.641 5.072 -0.431 RESID 40 (Y): C 174.840 174.840 175.855 -1.015 RESID 40 (Y): CA 58.652 58.652 56.660 1.992 RESID 40 (Y): CB 36.840 36.840 39.396 -2.556 RESID 40 (Y): H 9.139 9.139 8.272 0.867 RESID 41 (V): N 124.415 124.415 124.686 -0.271 RESID 41 (V): HA 5.340 5.340 4.573 0.767 RESID 41 (V): C 175.680 175.680 174.354 1.326 RESID 41 (V): CA 60.254 60.254 61.652 -1.398 RESID 41 (V): CB 34.862 34.862 34.550 0.312 RESID 41 (V): H 8.686 8.686 9.285 -0.599 RESID 42 (L): N 129.148 129.148 128.996 0.152 RESID 42 (L): HA 5.146 5.146 4.948 0.198 RESID 42 (L): C 175.161 175.161 174.578 0.583 RESID 42 (L): CA 52.779 52.779 54.394 -1.615 RESID 42 (L): CB 45.639 45.639 46.315 -0.676 RESID 42 (L): H 9.694 9.694 8.675 1.019 RESID 43 (A): N 130.434 130.434 127.533 2.901 RESID 43 (A): HA 4.722 4.722 4.282 0.440 RESID 43 (A): C 173.292 173.292 174.962 -1.670 RESID 43 (A): CA 50.154 50.154 51.577 -1.423 RESID 43 (A): CB 20.130 20.130 21.182 -1.052 RESID 43 (A): H 8.679 8.679 8.356 0.323 RESID 44 (F): N 118.472 118.472 117.650 0.822 RESID 44 (F): HA 5.209 5.209 4.957 0.252 RESID 44 (F): C 172.698 172.698 175.621 -2.923 RESID 44 (F): CA 54.125 54.125 56.431 -2.306 RESID 44 (F): CB 42.673 42.673 41.177 1.496 RESID 44 (F): H 7.756 7.756 7.385 0.371 RESID 45 (A): N 122.901 122.901 125.953 -3.052 RESID 45 (A): HA 3.413 3.413 4.526 -1.113 RESID 45 (A): C 177.267 177.267 176.077 1.190 RESID 45 (A): CA 46.283 46.283 52.198 -5.915 RESID 45 (A): CB 15.780 15.780 17.113 -1.333 RESID 45 (A): H 9.739 9.739 8.955 0.784 RESID 46 (F): N 128.515 128.515 118.500 10.015 RESID 46 (F): HA 5.220 5.220 4.762 0.458 RESID 46 (F): C 173.387 173.387 176.804 -3.417 RESID 46 (F): CA 60.031 60.031 58.715 1.316 RESID 46 (F): CB 40.399 40.399 40.372 0.027 RESID 46 (F): H 7.994 7.994 8.516 -0.522 RESID 47 (G): N 113.741 113.741 106.697 7.044 RESID 47 (G): C 167.774 167.774 173.257 -5.483 RESID 47 (G): CA 45.235 45.235 45.765 -0.530 RESID 47 (G): H 7.796 7.796 8.387 -0.591 RESID 48 (Y): N 119.637 119.637 121.188 -1.551 RESID 48 (Y): HA 5.338 5.338 4.855 0.483 RESID 48 (Y): C 175.042 175.042 174.398 0.644 RESID 48 (Y): CA 56.294 56.294 57.847 -1.553 RESID 48 (Y): CB 41.962 41.962 40.440 1.522 RESID 48 (Y): H 8.370 8.370 8.562 -0.192 RESID 49 (Q): N 121.776 121.776 124.831 -3.055 RESID 49 (Q): HA 4.817 4.817 4.846 -0.029 RESID 49 (Q): CA 52.334 52.334 52.508 -0.174 RESID 49 (Q): CB 33.874 33.874 28.297 5.577 RESID 49 (Q): H 9.163 9.163 7.752 1.411 RESID 50 (P): HA 4.742 4.742 4.421 0.321 RESID 50 (P): C 174.271 174.271 176.145 -1.874 RESID 50 (P): CA 62.790 62.790 62.687 0.103 RESID 50 (P): CB 34.665 34.665 32.431 2.234 RESID 51 (N): N 113.755 113.755 116.090 -2.335 RESID 51 (N): HA 5.080 5.080 4.908 0.172 RESID 51 (N): CA 50.999 50.999 51.404 -0.405 RESID 51 (N): CB 40.696 40.696 38.945 1.751 RESID 51 (N): H 8.229 8.229 8.260 -0.031 RESID 52 (P): HA 5.271 5.271 4.370 0.901 RESID 52 (P): C 176.525 176.525 176.709 -0.184 RESID 52 (P): CA 63.591 63.591 62.965 0.626 RESID 52 (P): CB 34.907 34.907 31.658 3.249 RESID 53 (I): N 120.452 120.452 119.653 0.799 RESID 53 (I): HA 4.066 4.066 3.950 0.116 RESID 53 (I): C 174.236 174.236 175.571 -1.335 RESID 53 (I): CA 61.500 61.500 62.829 -1.329 RESID 53 (I): CB 39.905 39.905 38.313 1.592 RESID 53 (I): H 8.321 8.321 7.527 0.794 RESID 54 (E): N 129.279 129.279 126.940 2.339 RESID 54 (E): HA 5.467 5.467 5.039 0.428 RESID 54 (E): C 175.598 175.598 175.101 0.497 RESID 54 (E): CA 55.004 55.004 54.938 0.066 RESID 54 (E): CB 30.907 30.907 33.660 -2.753 RESID 54 (E): H 8.458 8.458 8.155 0.303 RESID 55 (V): N 115.767 115.767 121.744 -5.977 RESID 55 (V): HA 4.656 4.656 4.370 0.286 RESID 55 (V): C 172.453 172.453 173.457 -1.004 RESID 55 (V): CA 56.739 56.739 59.851 -3.112 RESID 55 (V): CB 33.972 33.972 34.045 -0.073 RESID 55 (V): H 8.492 8.492 8.460 0.032 RESID 56 (P): HA 4.667 4.667 4.643 0.024 RESID 56 (P): C 177.445 177.445 176.975 0.470 RESID 56 (P): CA 61.678 61.678 62.195 -0.517 RESID 56 (P): CB 31.995 31.995 31.533 0.462 RESID 57 (Q): N 122.020 122.020 124.266 -2.246 RESID 57 (Q): HA 3.890 3.890 4.016 -0.126 RESID 57 (Q): C 176.735 176.735 177.087 -0.352 RESID 57 (Q): CA 56.872 56.872 55.816 1.056 RESID 57 (Q): CB 27.842 27.842 28.868 -1.026 RESID 57 (Q): H 8.466 8.466 8.109 0.357 RESID 58 (G): N 112.805 112.805 109.336 3.469 RESID 58 (G): C 172.686 172.686 173.340 -0.654 RESID 58 (G): CA 46.372 46.372 44.893 1.479 RESID 58 (G): H 8.713 8.713 8.396 0.317 RESID 59 (A): N 122.839 122.839 122.395 0.444 RESID 59 (A): HA 4.551 4.551 4.655 -0.104 RESID 59 (A): C 176.659 176.659 175.269 1.390 RESID 59 (A): CA 50.732 50.732 50.848 -0.116 RESID 59 (A): CB 20.724 20.724 22.000 -1.276 RESID 59 (A): H 6.982 6.982 7.336 -0.354 RESID 60 (E): N 123.390 123.390 119.344 4.046 RESID 60 (E): HA 4.307 4.307 4.279 0.028 RESID 60 (E): C 173.876 173.876 175.509 -1.633 RESID 60 (E): CA 56.828 56.828 56.428 0.399 RESID 60 (E): CB 30.314 30.314 30.996 -0.682 RESID 60 (E): H 8.260 8.260 8.364 -0.104 RESID 61 (I): N 130.883 130.883 122.394 8.489 RESID 61 (I): HA 4.822 4.822 4.523 0.299 RESID 61 (I): C 175.267 175.267 175.229 0.038 RESID 61 (I): CA 57.423 57.423 58.598 -1.175 RESID 61 (I): CB 35.752 35.752 38.692 -2.940 RESID 61 (I): H 9.103 9.103 8.400 0.703 RESID 62 (V): N 127.879 127.879 128.275 -0.396 RESID 62 (V): HA 4.348 4.348 4.492 -0.144 RESID 62 (V): C 175.598 175.598 175.234 0.364 RESID 62 (V): CA 60.743 60.743 60.601 0.142 RESID 62 (V): CB 31.204 31.204 30.782 0.423 RESID 62 (V): H 8.992 8.992 8.795 0.197 RESID 63 (F): N 125.354 125.354 129.143 -3.789 RESID 63 (F): HA 4.993 4.993 4.522 0.470 RESID 63 (F): C 175.507 175.507 175.198 0.309 RESID 63 (F): CA 57.807 57.807 58.966 -1.159 RESID 63 (F): CB 39.608 39.608 39.956 -0.348 RESID 63 (F): H 9.521 9.521 8.359 1.162 RESID 64 (K): N 123.471 123.471 123.168 0.303 RESID 64 (K): HA 5.093 5.093 5.277 -0.184 RESID 64 (K): C 175.877 175.877 175.720 0.157 RESID 64 (K): CA 54.381 54.381 55.370 -0.989 RESID 64 (K): CB 33.069 33.069 34.291 -1.222 RESID 64 (K): H 8.977 8.977 8.604 0.373 RESID 65 (I): N 125.792 125.792 125.444 0.348 RESID 65 (I): HA 5.803 5.803 5.515 0.288 RESID 65 (I): C 175.724 175.724 175.615 0.109 RESID 65 (I): CA 59.764 59.764 60.095 -0.331 RESID 65 (I): CB 41.388 41.388 40.850 0.538 RESID 65 (I): H 9.390 9.390 8.404 0.986 RESID 66 (T): N 119.455 119.455 117.967 1.488 RESID 66 (T): HA 4.583 4.583 4.425 0.158 RESID 66 (T): C 170.978 170.978 172.285 -1.307 RESID 66 (T): CA 61.233 61.233 61.429 -0.196 RESID 66 (T): CB 70.456 70.456 69.380 1.076 RESID 66 (T): H 8.176 8.176 7.930 0.246 RESID 67 (S): N 115.523 115.523 122.017 -6.494 RESID 67 (S): HA 6.316 6.316 5.114 1.202 RESID 67 (S): C 174.516 174.516 173.018 1.498 RESID 67 (S): CA 51.222 51.222 55.243 -4.021 RESID 67 (S): CB 66.501 66.501 65.055 1.446 RESID 67 (S): H 7.190 7.190 8.251 -1.061 RESID 68 (P): HA 4.828 4.828 4.366 0.462 RESID 68 (P): C 174.360 174.360 175.855 -1.495 RESID 68 (P): CA 62.568 62.568 64.979 -2.411 RESID 68 (P): CB 32.489 32.489 31.994 0.495 RESID 69 (D): N 120.505 120.505 117.450 3.055 RESID 69 (D): HA 4.748 4.748 4.895 -0.147 RESID 69 (D): C 173.775 173.775 174.421 -0.646 RESID 69 (D): CA 55.449 55.449 53.676 1.773 RESID 69 (D): CB 41.981 41.981 41.980 0.001 RESID 69 (D): H 8.594 8.594 8.470 0.124 RESID 70 (V): N 120.074 120.074 114.860 5.214 RESID 70 (V): HA 4.574 4.574 4.396 0.178 RESID 70 (V): C 174.866 174.866 174.329 0.537 RESID 70 (V): CA 59.231 59.231 60.142 -0.910 RESID 70 (V): CB 35.060 35.060 34.656 0.404 RESID 70 (V): H 10.855 10.855 7.669 3.186 RESID 71 (I): N 121.272 121.272 121.712 -0.440 RESID 71 (I): HA 4.438 4.438 4.267 0.171 RESID 71 (I): CA 62.434 62.434 60.138 2.296 RESID 71 (I): CB 38.521 38.521 38.311 0.210 RESID 71 (I): H 7.670 7.670 8.379 -0.709 RESID 73 (G): C 172.580 172.580 173.869 -1.289 RESID 73 (G): CA 44.414 44.414 45.187 -0.773 RESID 74 (F): N 123.714 123.714 119.634 4.080 RESID 74 (F): HA 4.285 4.285 4.800 -0.515 RESID 74 (F): C 171.502 171.502 173.858 -2.356 RESID 74 (F): CA 58.697 58.697 55.224 3.473 RESID 74 (F): CB 40.795 40.795 41.223 -0.428 RESID 74 (F): H 8.712 8.712 7.012 1.700 RESID 75 (H): N 124.835 124.835 121.726 3.109 RESID 75 (H): HA 5.458 5.458 4.887 0.571 RESID 75 (H): C 172.817 172.817 173.598 -0.781 RESID 75 (H): CA 52.423 52.423 55.225 -2.802 RESID 75 (H): CB 29.523 29.523 33.148 -3.626 RESID 75 (H): H 7.786 7.786 8.541 -0.755 RESID 76 (V): N 124.569 124.569 123.789 0.780 RESID 76 (V): HA 4.293 4.293 3.961 0.332 RESID 76 (V): C 175.843 175.843 174.977 0.866 RESID 76 (V): CA 60.699 60.699 60.680 0.019 RESID 76 (V): CB 30.368 30.368 35.508 -5.140 RESID 76 (V): H 6.558 6.558 7.855 -1.297 RESID 77 (E): N 132.091 132.091 124.919 7.172 RESID 77 (E): HA 3.889 3.889 4.118 -0.229 RESID 77 (E): C 176.941 176.941 178.041 -1.100 RESID 77 (E): CA 58.697 58.697 57.654 1.042 RESID 77 (E): CB 30.215 30.215 30.207 0.008 RESID 77 (E): H 8.977 8.977 8.449 0.528 RESID 78 (G): N 111.143 111.143 108.258 2.885 RESID 78 (G): C 174.152 174.152 174.069 0.083 RESID 78 (G): CA 45.260 45.260 45.899 -0.639 RESID 78 (G): H 8.052 8.052 8.850 -0.798 RESID 79 (T): N 109.705 109.705 116.849 -7.144 RESID 79 (T): HA 4.949 4.949 4.433 0.516 RESID 79 (T): C 173.397 173.397 172.798 0.599 RESID 79 (T): CA 60.076 60.076 60.807 -0.731 RESID 79 (T): CB 72.829 72.829 71.131 1.698 RESID 79 (T): H 7.810 7.810 7.695 0.115 RESID 80 (N): N 116.427 116.427 121.641 -5.214 RESID 80 (N): HA 4.920 4.920 4.710 0.210 RESID 80 (N): C 175.665 175.665 174.341 1.324 RESID 80 (N): CA 52.023 52.023 53.032 -1.009 RESID 80 (N): CB 37.532 37.532 37.845 -0.313 RESID 80 (N): H 7.856 7.856 8.603 -0.747 RESID 81 (I): N 121.552 121.552 123.009 -1.457 RESID 81 (I): HA 3.797 3.797 3.952 -0.155 RESID 81 (I): C 176.564 176.564 174.473 2.091 RESID 81 (I): CA 62.523 62.523 60.986 1.537 RESID 81 (I): CB 38.101 38.101 38.734 -0.633 RESID 81 (I): H 8.493 8.493 7.369 1.124 RESID 82 (N): N 131.507 131.507 127.540 3.967 RESID 82 (N): HA 5.151 5.151 4.908 0.243 RESID 82 (N): C 173.025 173.025 174.078 -1.053 RESID 82 (N): CA 54.267 54.267 51.798 2.469 RESID 82 (N): CB 39.806 39.806 38.671 1.135 RESID 82 (N): H 8.911 8.911 8.555 0.356 RESID 83 (V): N 120.866 120.866 117.812 3.054 RESID 83 (V): HA 4.665 4.665 4.381 0.284 RESID 83 (V): C 173.954 173.954 174.643 -0.689 RESID 83 (V): CA 60.120 60.120 61.226 -1.106 RESID 83 (V): CB 35.653 35.653 32.251 3.402 RESID 83 (V): H 8.356 8.356 8.214 0.142 RESID 84 (E): N 125.997 125.997 126.695 -0.698 RESID 84 (E): HA 4.587 4.587 4.350 0.237 RESID 84 (E): C 174.600 174.600 174.525 0.075 RESID 84 (E): CA 56.027 56.027 55.979 0.048 RESID 84 (E): CB 30.809 30.809 31.735 -0.926 RESID 84 (E): H 8.534 8.534 8.583 -0.049 RESID 85 (V): N 125.888 125.888 123.436 2.452 RESID 85 (V): HA 4.049 4.049 4.410 -0.361 RESID 85 (V): C 173.256 173.256 174.341 -1.085 RESID 85 (V): CA 61.517 61.517 60.790 0.727 RESID 85 (V): CB 32.786 32.786 34.968 -2.182 RESID 85 (V): H 8.782 8.782 8.229 0.553 RESID 86 (L): N 128.745 128.745 126.643 2.102 RESID 86 (L): HA 4.801 4.801 4.540 0.261 RESID 86 (L): CA 51.934 51.934 53.739 -1.805 RESID 86 (L): CB 42.410 42.410 41.962 0.448 RESID 86 (L): H 9.131 9.131 8.410 0.721 RESID 87 (P): HA 4.664 4.664 4.182 0.482 RESID 87 (P): C 178.454 178.454 177.474 0.980 RESID 87 (P): CA 62.612 62.612 62.909 -0.297 RESID 87 (P): CB 31.205 31.205 32.270 -1.065 RESID 88 (G): N 112.804 112.804 108.279 4.525 RESID 88 (G): C 173.451 173.451 173.466 -0.015 RESID 88 (G): CA 45.082 45.082 45.234 -0.152 RESID 88 (G): H 9.103 9.103 8.569 0.534 RESID 89 (E): N 118.355 118.355 118.422 -0.067 RESID 89 (E): HA 5.100 5.100 4.602 0.498 RESID 89 (E): C 176.719 176.719 174.551 2.168 RESID 89 (E): CA 54.247 54.247 54.733 -0.486 RESID 89 (E): CB 32.863 32.863 33.834 -0.971 RESID 89 (E): H 7.764 7.764 7.433 0.331 RESID 90 (V): N 127.142 127.142 123.448 3.694 RESID 90 (V): HA 4.500 4.500 4.689 -0.189 RESID 90 (V): C 176.838 176.838 175.830 1.008 RESID 90 (V): CA 61.856 61.856 61.720 0.136 RESID 90 (V): CB 33.138 33.138 32.402 0.736 RESID 90 (V): H 8.830 8.830 7.975 0.855 RESID 91 (S): N 127.859 127.859 123.493 4.366 RESID 91 (S): HA 4.924 4.924 4.748 0.176 RESID 91 (S): C 173.015 173.015 173.546 -0.531 RESID 91 (S): CA 58.118 58.118 57.727 0.391 RESID 91 (S): CB 63.931 63.931 64.742 -0.811 RESID 91 (S): H 9.710 9.710 8.345 1.365 RESID 92 (T): N 122.627 122.627 116.507 6.120 RESID 92 (T): HA 5.682 5.682 5.584 0.098 RESID 92 (T): C 174.480 174.480 173.290 1.190 RESID 92 (T): CA 61.856 61.856 60.607 1.249 RESID 92 (T): CB 70.160 70.160 70.609 -0.448 RESID 92 (T): H 8.864 8.864 8.282 0.582 RESID 93 (V): N 126.698 126.698 124.647 2.051 RESID 93 (V): HA 4.507 4.507 4.592 -0.085 RESID 93 (V): C 173.002 173.002 173.687 -0.685 RESID 93 (V): CA 60.654 60.654 61.412 -0.758 RESID 93 (V): CB 35.653 35.653 35.465 0.188 RESID 93 (V): H 8.806 8.806 8.624 0.182 RESID 94 (R): N 126.396 126.396 129.084 -2.688 RESID 94 (R): HA 5.890 5.890 5.234 0.656 RESID 94 (R): C 175.885 175.885 175.438 0.447 RESID 94 (R): CA 54.381 54.381 54.998 -0.617 RESID 94 (R): CB 32.588 32.588 30.046 2.542 RESID 94 (R): H 8.630 8.630 8.594 0.036 RESID 95 (Y): N 126.390 126.390 127.839 -1.449 RESID 95 (Y): HA 4.320 4.320 4.749 -0.429 RESID 95 (Y): C 172.683 172.683 173.781 -1.098 RESID 95 (Y): CA 59.586 59.586 57.233 2.353 RESID 95 (Y): CB 44.453 44.453 40.754 3.699 RESID 95 (Y): H 9.623 9.623 8.231 1.392 RESID 96 (T): N 121.396 121.396 121.692 -0.296 RESID 96 (T): HA 4.684 4.684 4.384 0.300 RESID 96 (T): C 172.729 172.729 173.113 -0.384 RESID 96 (T): CA 61.322 61.322 60.502 0.820 RESID 96 (T): CB 70.160 70.160 69.582 0.578 RESID 96 (T): H 6.742 6.742 8.140 -1.398 RESID 97 (F): N 126.539 126.539 127.454 -0.915 RESID 97 (F): HA 4.453 4.453 4.480 -0.027 RESID 97 (F): C 176.075 176.075 175.029 1.046 RESID 97 (F): CA 58.207 58.207 57.780 0.427 RESID 97 (F): CB 39.908 39.908 40.640 -0.732 RESID 97 (F): H 8.933 8.933 8.550 0.383 RESID 98 (K): N 123.417 123.417 120.154 3.263 RESID 98 (K): HA 4.393 4.393 4.487 -0.094 RESID 98 (K): C 175.939 175.939 175.593 0.346 RESID 98 (K): CA 56.783 56.783 56.611 0.173 RESID 98 (K): CB 32.984 32.984 33.634 -0.650 RESID 98 (K): H 8.604 8.604 8.710 -0.106 RESID 99 (R): N 118.424 118.424 118.381 0.043 RESID 99 (R): HA 5.020 5.020 4.825 0.195 RESID 99 (R): C 174.332 174.332 173.477 0.855 RESID 99 (R): CA 52.601 52.601 53.472 -0.871 RESID 99 (R): CB 31.600 31.600 32.964 -1.363 RESID 99 (R): H 7.801 7.801 8.233 -0.432 RESID 100 (P): HA 4.383 4.383 4.411 -0.028 RESID 100 (P): C 175.190 175.190 176.330 -1.140 RESID 100 (P): CA 62.568 62.568 62.862 -0.294 RESID 100 (P): CB 32.588 32.588 32.217 0.371 RESID 101 (G): N 108.626 108.626 110.229 -1.603 RESID 101 (G): C 171.375 171.375 171.586 -0.211 RESID 101 (G): CA 44.103 44.103 44.336 -0.233 RESID 101 (G): H 8.685 8.685 7.884 0.801 RESID 102 (E): N 119.327 119.327 120.948 -1.621 RESID 102 (E): HA 5.151 5.151 4.718 0.433 RESID 102 (E): C 176.066 176.066 174.917 1.149 RESID 102 (E): CA 55.404 55.404 53.880 1.524 RESID 102 (E): CB 31.204 31.204 31.163 0.041 RESID 102 (E): H 8.144 8.144 7.995 0.149 RESID 103 (Y): N 125.807 125.807 120.730 5.077 RESID 103 (Y): HA 4.646 4.646 4.821 -0.175 RESID 103 (Y): C 174.711 174.711 174.127 0.584 RESID 103 (Y): CA 56.338 56.338 56.556 -0.218 RESID 103 (Y): CB 40.189 40.189 42.114 -1.925 RESID 103 (Y): H 9.687 9.687 8.354 1.333 RESID 104 (R): N 124.463 124.463 121.780 2.683 RESID 104 (R): HA 4.627 4.627 4.781 -0.154 RESID 104 (R): C 174.570 174.570 174.629 -0.059 RESID 104 (R): CA 56.765 56.765 55.721 1.044 RESID 104 (R): CB 31.698 31.698 33.369 -1.671 RESID 104 (R): H 8.902 8.902 8.526 0.376 RESID 105 (I): N 124.589 124.589 120.167 4.422 RESID 105 (I): HA 4.369 4.369 3.731 0.638 RESID 105 (I): C 175.576 175.576 174.244 1.332 RESID 105 (I): CA 59.935 59.935 61.997 -2.062 RESID 105 (I): CB 39.811 39.811 37.725 2.086 RESID 105 (I): H 8.289 8.289 8.512 -0.223 RESID 106 (I): N 121.777 121.777 125.788 -4.011 RESID 106 (I): HA 5.038 5.038 4.430 0.608 RESID 106 (I): CA 59.223 59.223 60.296 -1.073 RESID 106 (I): CB 42.475 42.475 39.411 3.064 RESID 106 (I): H 8.765 8.765 8.549 0.216 RESID 109 (Q): HA 4.122 4.122 4.285 -0.163 RESID 109 (Q): C 175.724 175.724 174.048 1.676 RESID 109 (Q): CA 56.472 56.472 54.592 1.880 RESID 109 (Q): CB 29.128 29.128 29.396 -0.268 RESID 110 (Y): N 120.856 120.856 121.580 -0.724 RESID 110 (Y): HA 4.489 4.489 4.304 0.185 RESID 110 (Y): CA 57.985 57.985 59.811 -1.826 RESID 110 (Y): CB 37.927 37.927 36.539 1.388 RESID 110 (Y): H 8.191 8.191 8.703 -0.512 RESID 111 (C): N 120.561 120.561 122.943 -2.382 RESID 111 (C): HA 4.383 4.383 4.446 -0.063 RESID 111 (C): C 174.692 174.692 173.847 0.845 RESID 111 (C): CA 58.617 58.617 59.161 -0.544 RESID 111 (C): CB 27.976 27.976 30.366 -2.390 RESID 111 (C): H 8.166 8.166 8.146 0.020 RESID 112 (G): N 111.467 111.467 109.318 2.149 RESID 112 (G): C 173.900 173.900 174.028 -0.128 RESID 112 (G): CA 45.145 45.145 45.279 -0.134 RESID 112 (G): H 8.239 8.239 8.193 0.046 RESID 113 (L): N 122.150 122.150 119.487 2.663 RESID 113 (L): HA 4.324 4.324 4.078 0.246 RESID 113 (L): C 178.068 178.068 175.867 2.201 RESID 113 (L): CA 55.718 55.718 55.259 0.459 RESID 113 (L): CB 42.079 42.079 41.515 0.564 RESID 113 (L): H 8.179 8.179 8.077 0.102 RESID 114 (G): N 109.278 109.278 113.402 -4.124 RESID 114 (G): C 174.142 174.142 174.250 -0.108 RESID 114 (G): CA 45.349 45.349 44.722 0.627 RESID 114 (G): H 8.393 8.393 8.480 -0.087 RESID 117 (N): N 120.387 120.387 116.763 3.624 RESID 117 (N): HA 4.678 4.678 4.928 -0.250 RESID 117 (N): C 174.422 174.422 173.904 0.518 RESID 117 (N): CA 53.179 53.179 52.689 0.490 RESID 117 (N): CB 39.015 39.015 41.495 -2.480 RESID 117 (N): H 8.522 8.522 8.055 0.467 RESID 118 (M): N 120.526 120.526 118.282 2.244 RESID 118 (M): C 173.321 173.321 174.619 -1.298 RESID 118 (M): CA 55.360 55.360 53.818 1.542 RESID 118 (M): CB 34.467 34.467 35.524 -1.057 RESID 118 (M): H 7.981 7.981 8.353 -0.372 RESID 119 (F): N 119.704 119.704 118.264 1.440 RESID 119 (F): HA 5.822 5.822 4.755 1.067 RESID 119 (F): C 174.894 174.894 175.800 -0.906 RESID 119 (F): CA 56.116 56.116 56.627 -0.510 RESID 119 (F): CB 42.377 42.377 40.266 2.111 RESID 119 (F): H 8.068 8.068 8.022 0.046 RESID 120 (G): N 109.869 109.869 110.149 -0.280 RESID 120 (G): C 172.817 172.817 173.632 -0.815 RESID 120 (G): CA 44.281 44.281 44.800 -0.519 RESID 120 (G): H 8.984 8.984 8.368 0.616 RESID 121 (T): N 115.820 115.820 120.364 -4.544 RESID 121 (T): HA 5.068 5.068 5.039 0.029 RESID 121 (T): C 173.062 173.062 174.268 -1.206 RESID 121 (T): CA 62.745 62.745 62.124 0.620 RESID 121 (T): CB 72.533 72.533 70.072 2.461 RESID 121 (T): H 8.123 8.123 8.418 -0.295 RESID 122 (I): N 127.420 127.420 127.260 0.160 RESID 122 (I): HA 4.835 4.835 4.375 0.460 RESID 122 (I): C 174.260 174.260 173.710 0.550 RESID 122 (I): CA 60.076 60.076 60.948 -0.872 RESID 122 (I): CB 40.399 40.399 42.346 -1.947 RESID 122 (I): H 9.152 9.152 9.030 0.122 RESID 123 (V): N 130.032 130.032 127.459 2.573 RESID 123 (V): HA 4.379 4.379 4.458 -0.079 RESID 123 (V): C 174.012 174.012 173.836 0.176 RESID 123 (V): CA 61.811 61.811 59.589 2.222 RESID 123 (V): CB 33.280 33.280 34.357 -1.077 RESID 123 (V): H 9.601 9.601 8.057 1.544 RESID 124 (V): N 128.765 128.765 129.229 -0.464 RESID 124 (V): HA 4.699 4.699 4.252 0.447 RESID 124 (V): C 177.239 177.239 174.980 2.259 RESID 124 (V): CA 60.565 60.565 61.468 -0.903 RESID 124 (V): CB 31.303 31.303 32.580 -1.277 RESID 124 (V): H 9.056 9.056 7.693 1.363 RESID 125 (K): N 129.953 129.953 127.105 2.848 RESID 125 (K): HA 4.341 4.341 4.539 -0.198 RESID 125 (K): C 175.317 175.317 175.999 -0.682 RESID 125 (K): CA 55.449 55.449 53.763 1.686 RESID 125 (K): CB 33.577 33.577 32.916 0.660 RESID 125 (K): H 8.854 8.854 8.498 0.356 N HA C CA CB H RESID 3 (I): 0.673 -0.281 0.562 -0.151 0.072 -0.238 RESID 4 (P): ----- -0.057 1.181 0.230 -0.380 ----- RESID 5 (A): 4.150 -0.047 0.962 0.559 0.024 0.001 RESID 6 (G): 0.247 ----- -0.583 0.277 ----- -0.014 RESID 7 (K): 1.740 -0.309 -0.423 0.792 -1.029 0.422 RESID 8 (L): 6.300 0.042 0.375 -0.001 0.111 0.021 RESID 9 (E): 6.512 0.042 -1.090 0.253 0.170 0.120 RESID 10 (R): 0.036 0.076 -0.154 -0.370 0.611 -0.323 RESID 11 (V): -0.856 0.041 -1.033 -0.038 0.157 0.115 RESID 12 (D): 9.527 0.036 ----- -0.586 -0.269 0.359 RESID 13 (P): ----- ----- 0.566 0.695 -0.161 ----- RESID 14 (T): -5.514 0.193 1.102 -0.886 0.221 0.618 RESID 15 (T): -0.575 0.172 2.642 -0.340 1.301 -0.484 RESID 16 (V): -1.095 0.351 0.265 0.096 -0.611 -0.258 RESID 17 (R): 0.452 -0.207 -2.527 -0.545 0.067 -0.076 RESID 18 (Q): -1.437 0.048 -0.024 -0.366 1.133 -0.259 RESID 19 (E): -0.679 0.093 0.182 -0.726 0.346 -0.042 RESID 20 (G): 1.018 ----- 1.768 -0.252 ----- 0.823 RESID 21 (P): ----- -0.503 0.184 0.411 -1.065 ----- RESID 22 (W): 1.927 -0.309 -1.842 2.756 0.523 0.706 RESID 23 (A): -1.180 -0.507 -0.810 1.358 -0.851 0.171 RESID 24 (D): -2.639 0.091 0.943 -1.804 -0.975 0.103 RESID 25 (P): ----- -0.078 -0.050 0.018 -0.142 ----- RESID 26 (A): 0.192 0.060 0.926 0.268 0.087 0.096 RESID 27 (Q): 1.485 0.246 -1.001 -0.618 -0.176 0.278 RESID 28 (A): -0.672 0.184 -1.302 0.872 1.738 -0.406 RESID 29 (V): -3.346 0.227 1.066 0.943 -0.685 0.007 RESID 30 (V): 1.768 -0.063 -0.185 0.431 0.169 1.360 RESID 31 (Q): 4.424 -0.101 0.680 -0.366 -1.660 0.450 RESID 32 (T): -0.485 -0.116 -0.056 0.361 -1.460 0.244 RESID 33 (G): 2.004 ----- -2.243 1.618 ----- 0.640 RESID 34 (P): ----- ----- 0.488 0.564 -0.630 ----- RESID 35 (N): 2.728 0.105 0.242 -0.816 0.479 0.567 RESID 36 (Q): 3.891 0.502 0.264 0.172 1.219 -0.105 RESID 37 (Y): 8.016 0.067 -0.784 -0.295 -1.853 0.298 RESID 38 (T): 1.235 0.589 -1.219 -0.664 0.880 0.825 RESID 39 (V): -1.013 1.148 -0.011 -1.126 1.831 0.595 RESID 40 (Y): 5.271 -0.431 -1.015 1.992 -2.556 0.867 RESID 41 (V): -0.271 0.767 1.326 -1.398 0.312 -0.599 RESID 42 (L): 0.152 0.198 0.583 -1.615 -0.676 1.019 RESID 43 (A): 2.901 0.440 -1.670 -1.423 -1.052 0.323 RESID 44 (F): 0.822 0.252 -2.923 -2.306 1.496 0.371 RESID 45 (A): -3.052 -1.113 1.190 -5.915 -1.333 0.784 RESID 46 (F): 10.015 0.458 -3.417 1.316 0.027 -0.522 RESID 47 (G): 7.044 ----- -5.483 -0.530 ----- -0.591 RESID 48 (Y): -1.551 0.483 0.644 -1.553 1.522 -0.192 RESID 49 (Q): -3.055 -0.029 ----- -0.174 5.577 1.411 RESID 50 (P): ----- 0.321 -1.874 0.103 2.234 ----- RESID 51 (N): -2.335 0.172 ----- -0.405 1.751 -0.031 RESID 52 (P): ----- 0.901 -0.184 0.626 3.249 ----- RESID 53 (I): 0.799 0.116 -1.335 -1.329 1.592 0.794 RESID 54 (E): 2.339 0.428 0.497 0.066 -2.753 0.303 RESID 55 (V): -5.977 0.286 -1.004 -3.112 -0.073 0.032 RESID 56 (P): ----- 0.024 0.470 -0.517 0.462 ----- RESID 57 (Q): -2.246 -0.126 -0.352 1.056 -1.026 0.357 RESID 58 (G): 3.469 ----- -0.654 1.479 ----- 0.317 RESID 59 (A): 0.444 -0.104 1.390 -0.116 -1.276 -0.354 RESID 60 (E): 4.046 0.028 -1.633 0.399 -0.682 -0.104 RESID 61 (I): 8.489 0.299 0.038 -1.175 -2.940 0.703 RESID 62 (V): -0.396 -0.144 0.364 0.142 0.423 0.197 RESID 63 (F): -3.789 0.470 0.309 -1.159 -0.348 1.162 RESID 64 (K): 0.303 -0.184 0.157 -0.989 -1.222 0.373 RESID 65 (I): 0.348 0.288 0.109 -0.331 0.538 0.986 RESID 66 (T): 1.488 0.158 -1.307 -0.196 1.076 0.246 RESID 67 (S): -6.494 1.202 1.498 -4.021 1.446 -1.061 RESID 68 (P): ----- 0.462 -1.495 -2.411 0.495 ----- RESID 69 (D): 3.055 -0.147 -0.646 1.773 0.001 0.124 RESID 70 (V): 5.214 0.178 0.537 -0.910 0.404 3.186 RESID 71 (I): -0.440 0.171 ----- 2.296 0.210 -0.709 RESID 73 (G): ----- ----- -1.289 -0.773 ----- ----- RESID 74 (F): 4.080 -0.515 -2.356 3.473 -0.428 1.700 RESID 75 (H): 3.109 0.571 -0.781 -2.802 -3.626 -0.755 RESID 76 (V): 0.780 0.332 0.866 0.019 -5.140 -1.297 RESID 77 (E): 7.172 -0.229 -1.100 1.042 0.008 0.528 RESID 78 (G): 2.885 ----- 0.083 -0.639 ----- -0.798 RESID 79 (T): -7.144 0.516 0.599 -0.731 1.698 0.115 RESID 80 (N): -5.214 0.210 1.324 -1.009 -0.313 -0.747 RESID 81 (I): -1.457 -0.155 2.091 1.537 -0.633 1.124 RESID 82 (N): 3.967 0.243 -1.053 2.469 1.135 0.356 RESID 83 (V): 3.054 0.284 -0.689 -1.106 3.402 0.142 RESID 84 (E): -0.698 0.237 0.075 0.048 -0.926 -0.049 RESID 85 (V): 2.452 -0.361 -1.085 0.727 -2.182 0.553 RESID 86 (L): 2.102 0.261 ----- -1.805 0.448 0.721 RESID 87 (P): ----- 0.482 0.980 -0.297 -1.065 ----- RESID 88 (G): 4.525 ----- -0.015 -0.152 ----- 0.534 RESID 89 (E): -0.067 0.498 2.168 -0.486 -0.971 0.331 RESID 90 (V): 3.694 -0.189 1.008 0.136 0.736 0.855 RESID 91 (S): 4.366 0.176 -0.531 0.391 -0.811 1.365 RESID 92 (T): 6.120 0.098 1.190 1.249 -0.448 0.582 RESID 93 (V): 2.051 -0.085 -0.685 -0.758 0.188 0.182 RESID 94 (R): -2.688 0.656 0.447 -0.617 2.542 0.036 RESID 95 (Y): -1.449 -0.429 -1.098 2.353 3.699 1.392 RESID 96 (T): -0.296 0.300 -0.384 0.820 0.578 -1.398 RESID 97 (F): -0.915 -0.027 1.046 0.427 -0.732 0.383 RESID 98 (K): 3.263 -0.094 0.346 0.173 -0.650 -0.106 RESID 99 (R): 0.043 0.195 0.855 -0.871 -1.363 -0.432 RESID 100 (P): ----- -0.028 -1.140 -0.294 0.371 ----- RESID 101 (G): -1.603 ----- -0.211 -0.233 ----- 0.801 RESID 102 (E): -1.621 0.433 1.149 1.524 0.041 0.149 RESID 103 (Y): 5.077 -0.175 0.584 -0.218 -1.925 1.333 RESID 104 (R): 2.683 -0.154 -0.059 1.044 -1.671 0.376 RESID 105 (I): 4.422 0.638 1.332 -2.062 2.086 -0.223 RESID 106 (I): -4.011 0.608 ----- -1.073 3.064 0.216 RESID 109 (Q): ----- -0.163 1.676 1.880 -0.268 ----- RESID 110 (Y): -0.724 0.185 ----- -1.826 1.388 -0.512 RESID 111 (C): -2.382 -0.063 0.845 -0.544 -2.390 0.020 RESID 112 (G): 2.149 ----- -0.128 -0.134 ----- 0.046 RESID 113 (L): 2.663 0.246 2.201 0.459 0.564 0.102 RESID 114 (G): -4.124 ----- -0.108 0.627 ----- -0.087 RESID 117 (N): 3.624 -0.250 0.518 0.490 -2.480 0.467 RESID 118 (M): 2.244 ----- -1.298 1.542 -1.057 -0.372 RESID 119 (F): 1.440 1.067 -0.906 -0.510 2.111 0.046 RESID 120 (G): -0.280 ----- -0.815 -0.519 ----- 0.616 RESID 121 (T): -4.544 0.029 -1.206 0.620 2.461 -0.295 RESID 122 (I): 0.160 0.460 0.550 -0.872 -1.947 0.122 RESID 123 (V): 2.573 -0.079 0.176 2.222 -1.077 1.544 RESID 124 (V): -0.464 0.447 2.259 -0.903 -1.277 1.363 RESID 125 (K): 2.848 -0.198 -0.682 1.686 0.660 0.356 DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 126 Average Difference: -1.148 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 126 Average Difference: -0.133 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 112 Average Difference: 0.067 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 119 Average Difference: 0.095 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 107 Average Difference: 0.010 +/- 1.570 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 126 Average Difference: -0.251 +/- 0.713 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 119.625 6.512 RESID 2 (V): HA 4.026 4.026 4.427 -0.401 RESID 2 (V): C 176.484 176.484 174.850 1.634 RESID 2 (V): CA 62.568 62.568 61.256 1.312 RESID 2 (V): CB 32.391 32.391 32.489 -0.098 RESID 2 (V): H 8.035 8.035 7.645 0.390 RESID 3 (I): N 124.059 124.059 121.965 2.094 RESID 3 (I): HA 4.495 4.495 4.649 -0.154 RESID 3 (I): C 174.606 174.606 174.196 0.410 RESID 3 (I): CA 58.385 58.385 59.406 -1.021 RESID 3 (I): CB 38.521 38.521 37.849 0.672 RESID 3 (I): H 7.856 7.856 8.046 -0.190 RESID 4 (P): HA 4.373 4.373 4.550 -0.177 RESID 4 (P): C 176.585 176.585 175.847 0.738 RESID 4 (P): CA 63.190 63.190 62.491 0.699 RESID 4 (P): CB 31.964 31.964 32.487 -0.523 RESID 5 (A): N 125.371 125.371 122.681 2.690 RESID 5 (A): HA 4.287 4.287 4.586 -0.299 RESID 5 (A): C 178.454 178.454 176.371 2.083 RESID 5 (A): CA 52.735 52.735 52.289 0.445 RESID 5 (A): CB 19.043 19.043 19.635 -0.592 RESID 5 (A): H 8.458 8.458 8.454 0.004 RESID 6 (G): N 108.626 108.626 110.885 -2.259 RESID 6 (G): C 173.996 173.996 173.470 0.526 RESID 6 (G): CA 45.171 45.171 45.467 -0.296 RESID 6 (G): H 8.378 8.378 8.377 0.001 RESID 7 (K): N 121.320 121.320 121.726 -0.406 RESID 7 (K): HA 4.329 4.329 4.823 -0.494 RESID 7 (K): C 176.362 176.362 175.641 0.721 RESID 7 (K): CA 56.116 56.116 55.832 0.284 RESID 7 (K): CB 32.984 32.984 33.965 -0.981 RESID 7 (K): H 7.976 7.976 8.404 -0.428 RESID 8 (L): N 124.548 124.548 117.608 6.940 RESID 8 (L): HA 4.391 4.391 4.115 0.276 RESID 8 (L): C 176.772 176.772 175.103 1.669 RESID 8 (L): CA 55.182 55.182 55.727 -0.545 RESID 8 (L): CB 42.475 42.475 42.151 0.324 RESID 8 (L): H 8.283 8.283 8.475 -0.192 RESID 9 (E): N 124.888 124.888 119.457 5.431 RESID 9 (E): HA 4.390 4.390 4.646 -0.256 RESID 9 (E): C 174.919 174.919 175.466 -0.547 RESID 9 (E): CA 56.472 56.472 54.890 1.582 RESID 9 (E): CB 30.611 30.611 32.273 -1.662 RESID 9 (E): H 8.679 8.679 8.602 0.077 RESID 10 (R): N 123.557 123.557 123.206 0.351 RESID 10 (R): HA 4.972 4.972 4.423 0.549 RESID 10 (R): C 175.727 175.727 176.515 -0.788 RESID 10 (R): CA 55.085 55.085 55.925 -0.840 RESID 10 (R): CB 32.545 32.545 30.812 1.733 RESID 10 (R): H 8.248 8.248 8.552 -0.304 RESID 11 (V): N 118.077 118.077 120.371 -2.294 RESID 11 (V): HA 4.380 4.380 4.378 0.002 RESID 11 (V): C 173.297 173.297 174.438 -1.141 RESID 11 (V): CA 59.586 59.586 59.740 -0.154 RESID 11 (V): CB 34.763 34.763 35.013 -0.250 RESID 11 (V): H 8.039 8.039 7.952 0.087 RESID 12 (D): N 123.786 123.786 114.777 9.009 RESID 12 (D): HA 4.951 4.951 4.944 0.007 RESID 12 (D): CA 50.599 50.599 51.195 -0.596 RESID 12 (D): CB 41.388 41.388 41.556 -0.168 RESID 12 (D): H 8.313 8.313 8.057 0.256 RESID 13 (P): C 177.705 177.705 177.438 0.267 RESID 13 (P): CA 64.739 64.739 64.109 0.630 RESID 13 (P): CB 31.622 31.622 31.979 -0.357 RESID 14 (T): N 109.188 109.188 115.716 -6.528 RESID 14 (T): HA 4.252 4.252 4.103 0.149 RESID 14 (T): C 176.733 176.733 175.718 1.015 RESID 14 (T): CA 63.996 63.996 65.552 -1.556 RESID 14 (T): CB 69.270 69.270 68.776 0.494 RESID 14 (T): H 8.413 8.413 8.315 0.098 RESID 15 (T): N 108.904 108.904 109.805 -0.901 RESID 15 (T): HA 4.733 4.733 4.531 0.202 RESID 15 (T): C 177.174 177.174 174.543 2.631 RESID 15 (T): CA 61.589 61.589 61.911 -0.322 RESID 15 (T): CB 70.654 70.654 69.535 1.119 RESID 15 (T): H 7.413 7.413 7.937 -0.524 RESID 16 (V): N 122.387 122.387 123.224 -0.837 RESID 16 (V): HA 4.198 4.198 3.784 0.414 RESID 16 (V): C 175.683 175.683 175.111 0.572 RESID 16 (V): CA 64.452 64.452 65.838 -1.386 RESID 16 (V): CB 31.501 31.501 31.851 -0.350 RESID 16 (V): H 7.143 7.143 7.406 -0.263 RESID 17 (R): N 115.917 115.917 113.139 2.778 RESID 17 (R): HA 4.271 4.271 4.563 -0.292 RESID 17 (R): C 175.861 175.861 178.199 -2.338 RESID 17 (R): CA 57.050 57.050 56.732 0.318 RESID 17 (R): CB 30.026 30.026 30.112 -0.086 RESID 17 (R): H 8.227 8.227 8.294 -0.067 RESID 18 (Q): N 117.044 117.044 118.551 -1.507 RESID 18 (Q): HA 4.399 4.399 4.364 0.035 RESID 18 (Q): C 175.506 175.506 176.133 -0.627 RESID 18 (Q): CA 57.139 57.139 57.394 -0.255 RESID 18 (Q): CB 30.809 30.809 30.652 0.157 RESID 18 (Q): H 7.765 7.765 7.732 0.033 RESID 19 (E): N 118.659 118.659 117.775 0.884 RESID 19 (E): HA 4.559 4.559 4.476 0.083 RESID 19 (E): C 175.081 175.081 175.183 -0.102 RESID 19 (E): CA 55.182 55.182 55.459 -0.277 RESID 19 (E): CB 32.391 32.391 32.469 -0.078 RESID 19 (E): H 8.070 8.070 8.167 -0.097 RESID 20 (G): N 113.694 113.694 109.761 3.933 RESID 20 (G): C 174.150 174.150 172.642 1.508 RESID 20 (G): CA 44.548 44.548 44.611 -0.063 RESID 20 (G): H 8.933 8.933 8.285 0.648 RESID 21 (P): HA 3.673 3.673 4.154 -0.481 RESID 21 (P): C 176.703 176.703 176.840 -0.137 RESID 21 (P): CA 64.881 64.881 64.515 0.366 RESID 21 (P): CB 30.037 30.037 31.041 -1.004 RESID 22 (W): N 117.898 117.898 116.266 1.632 RESID 22 (W): HA 4.315 4.315 4.565 -0.250 RESID 22 (W): C 174.965 174.965 176.885 -1.920 RESID 22 (W): CA 60.521 60.521 57.868 2.653 RESID 22 (W): CB 29.271 29.271 28.591 0.680 RESID 22 (W): H 8.759 8.759 8.115 0.644 RESID 23 (A): N 120.887 120.887 120.399 0.488 RESID 23 (A): HA 3.924 3.924 4.398 -0.474 RESID 23 (A): C 177.520 177.520 177.964 -0.444 RESID 23 (A): CA 54.781 54.781 53.591 1.190 RESID 23 (A): CB 18.548 18.548 19.212 -0.664 RESID 23 (A): H 7.232 7.232 7.019 0.213 RESID 24 (D): N 115.176 115.176 115.908 -0.732 RESID 24 (D): HA 5.186 5.186 4.997 0.189 RESID 24 (D): C 176.860 176.860 175.211 1.649 RESID 24 (D): CA 49.620 49.620 51.451 -1.831 RESID 24 (D): CB 41.487 41.487 42.975 -1.488 RESID 24 (D): H 7.718 7.718 7.673 0.045 RESID 25 (P): HA 4.299 4.299 4.441 -0.142 RESID 25 (P): C 177.445 177.445 177.144 0.301 RESID 25 (P): CA 64.481 64.481 64.582 -0.101 RESID 25 (P): CB 31.896 31.896 32.169 -0.273 RESID 26 (A): N 120.150 120.150 121.906 -1.756 RESID 26 (A): HA 4.305 4.305 4.248 0.057 RESID 26 (A): C 179.061 179.061 178.319 0.742 RESID 26 (A): CA 53.847 53.847 54.154 -0.307 RESID 26 (A): CB 18.252 18.252 18.534 -0.282 RESID 26 (A): H 8.158 8.158 7.945 0.213 RESID 27 (Q): N 117.617 117.617 116.757 0.860 RESID 27 (Q): HA 4.695 4.695 4.349 0.346 RESID 27 (Q): C 175.309 175.309 175.469 -0.160 RESID 27 (Q): CA 54.258 54.258 54.989 -0.731 RESID 27 (Q): CB 28.732 28.732 27.783 0.949 RESID 27 (Q): H 7.732 7.732 7.733 -0.001 RESID 28 (A): N 122.069 122.069 123.268 -1.199 RESID 28 (A): HA 4.381 4.381 4.231 0.150 RESID 28 (A): C 176.358 176.358 177.485 -1.127 RESID 28 (A): CA 55.582 55.582 54.482 1.100 RESID 28 (A): CB 20.921 20.921 19.040 1.881 RESID 28 (A): H 6.996 6.996 7.454 -0.458 RESID 29 (V): N 114.478 114.478 118.152 -3.674 RESID 29 (V): HA 4.707 4.707 4.844 -0.137 RESID 29 (V): C 176.252 176.252 175.042 1.210 RESID 29 (V): CA 61.989 61.989 60.737 1.252 RESID 29 (V): CB 31.600 31.600 32.565 -0.965 RESID 29 (V): H 7.868 7.868 7.836 0.032 RESID 30 (V): N 129.718 129.718 126.116 3.602 RESID 30 (V): HA 4.387 4.387 4.491 -0.104 RESID 30 (V): C 175.107 175.107 174.577 0.530 RESID 30 (V): CA 60.743 60.743 60.660 0.083 RESID 30 (V): CB 35.258 35.258 36.039 -0.782 RESID 30 (V): H 9.556 9.556 8.610 0.946 RESID 31 (Q): N 129.372 129.372 127.130 2.242 RESID 31 (Q): HA 4.141 4.141 4.185 -0.044 RESID 31 (Q): C 176.413 176.413 176.145 0.268 RESID 31 (Q): CA 57.050 57.050 56.786 0.264 RESID 31 (Q): CB 27.051 27.051 28.685 -1.634 RESID 31 (Q): H 9.153 9.153 8.905 0.248 RESID 32 (T): N 119.775 119.775 117.892 1.883 RESID 32 (T): HA 4.392 4.392 4.672 -0.280 RESID 32 (T): C 174.102 174.102 174.623 -0.521 RESID 32 (T): CA 61.678 61.678 61.425 0.253 RESID 32 (T): CB 68.775 68.775 69.976 -1.201 RESID 32 (T): H 8.266 8.266 8.315 -0.049 RESID 33 (G): N 111.761 111.761 110.514 1.247 RESID 33 (G): C 170.586 170.586 172.483 -1.897 RESID 33 (G): CA 45.082 45.082 43.435 1.647 RESID 33 (G): H 7.997 7.997 7.432 0.565 RESID 34 (P): C 176.674 176.674 176.377 0.297 RESID 34 (P): CA 64.881 64.881 64.717 0.164 RESID 34 (P): CB 31.361 31.361 32.240 -0.879 RESID 35 (N): N 117.681 117.681 112.855 4.826 RESID 35 (N): HA 4.854 4.854 4.660 0.194 RESID 35 (N): C 173.262 173.262 172.887 0.375 RESID 35 (N): CA 52.123 52.123 53.025 -0.902 RESID 35 (N): CB 39.756 39.756 39.373 0.383 RESID 35 (N): H 8.649 8.649 8.339 0.310 RESID 36 (Q): N 119.276 119.276 117.244 2.032 RESID 36 (Q): HA 5.567 5.567 5.013 0.554 RESID 36 (Q): C 173.292 173.292 174.013 -0.721 RESID 36 (Q): CA 54.603 54.603 54.199 0.404 RESID 36 (Q): CB 33.874 33.874 30.464 3.410 RESID 36 (Q): H 6.953 6.953 7.471 -0.518 RESID 37 (Y): N 125.339 125.339 124.789 0.550 RESID 37 (Y): HA 5.064 5.064 4.581 0.483 RESID 37 (Y): C 174.321 174.321 175.512 -1.191 RESID 37 (Y): CA 56.472 56.472 56.847 -0.375 RESID 37 (Y): CB 40.696 40.696 39.917 0.779 RESID 37 (Y): H 8.898 8.898 8.611 0.287 RESID 38 (T): N 121.935 121.935 120.866 1.069 RESID 38 (T): HA 5.098 5.098 4.477 0.621 RESID 38 (T): C 172.253 172.253 173.846 -1.593 RESID 38 (T): CA 61.589 61.589 62.496 -0.907 RESID 38 (T): CB 69.764 69.764 68.144 1.620 RESID 38 (T): H 9.592 9.592 8.984 0.608 RESID 39 (V): N 126.189 126.189 128.267 -2.078 RESID 39 (V): HA 5.101 5.101 3.755 1.346 RESID 39 (V): C 174.612 174.612 173.845 0.767 RESID 39 (V): CA 59.631 59.631 62.216 -2.585 RESID 39 (V): CB 34.071 34.071 31.814 2.257 RESID 39 (V): H 8.710 8.710 7.866 0.844 RESID 40 (Y): N 130.243 130.243 126.027 4.216 RESID 40 (Y): HA 4.641 4.641 4.946 -0.305 RESID 40 (Y): C 174.840 174.840 175.732 -0.892 RESID 40 (Y): CA 58.652 58.652 56.526 2.126 RESID 40 (Y): CB 36.840 36.840 39.608 -2.768 RESID 40 (Y): H 9.139 9.139 8.064 1.075 RESID 41 (V): N 124.415 124.415 120.610 3.805 RESID 41 (V): HA 5.340 5.340 4.626 0.714 RESID 41 (V): C 175.680 175.680 173.990 1.690 RESID 41 (V): CA 60.254 60.254 61.550 -1.296 RESID 41 (V): CB 34.862 34.862 34.079 0.783 RESID 41 (V): H 8.686 8.686 9.354 -0.668 RESID 42 (L): N 129.148 129.148 129.135 0.013 RESID 42 (L): HA 5.146 5.146 4.912 0.234 RESID 42 (L): C 175.161 175.161 174.897 0.264 RESID 42 (L): CA 52.779 52.779 53.102 -0.323 RESID 42 (L): CB 45.639 45.639 44.644 0.995 RESID 42 (L): H 9.694 9.694 8.514 1.180 RESID 43 (A): N 130.434 130.434 128.944 1.490 RESID 43 (A): HA 4.722 4.722 4.124 0.598 RESID 43 (A): C 173.292 173.292 174.615 -1.323 RESID 43 (A): CA 50.154 50.154 51.605 -1.451 RESID 43 (A): CB 20.130 20.130 21.164 -1.034 RESID 43 (A): H 8.679 8.679 7.932 0.747 RESID 44 (F): N 118.472 118.472 117.363 1.109 RESID 44 (F): HA 5.209 5.209 4.600 0.609 RESID 44 (F): C 172.698 172.698 174.468 -1.770 RESID 44 (F): CA 54.125 54.125 54.579 -0.454 RESID 44 (F): CB 42.673 42.673 39.968 2.704 RESID 44 (F): H 7.756 7.756 6.980 0.776 RESID 45 (A): N 122.901 122.901 121.808 1.093 RESID 45 (A): HA 3.413 3.413 4.344 -0.931 RESID 45 (A): C 177.267 177.267 176.781 0.486 RESID 45 (A): CA 46.283 46.283 52.488 -6.205 RESID 45 (A): CB 15.780 15.780 18.954 -3.174 RESID 45 (A): H 9.739 9.739 8.370 1.369 RESID 46 (F): N 128.515 128.515 116.417 12.098 RESID 46 (F): HA 5.220 5.220 4.918 0.302 RESID 46 (F): C 173.387 173.387 175.076 -1.689 RESID 46 (F): CA 60.031 60.031 55.821 4.210 RESID 46 (F): CB 40.399 40.399 38.482 1.917 RESID 46 (F): H 7.994 7.994 7.323 0.671 RESID 47 (G): N 113.741 113.741 110.359 3.382 RESID 47 (G): C 167.774 167.774 172.297 -4.523 RESID 47 (G): CA 45.235 45.235 44.516 0.719 RESID 47 (G): H 7.796 7.796 8.188 -0.392 RESID 48 (Y): N 119.637 119.637 120.532 -0.895 RESID 48 (Y): HA 5.338 5.338 4.670 0.668 RESID 48 (Y): C 175.042 175.042 175.250 -0.208 RESID 48 (Y): CA 56.294 56.294 58.171 -1.877 RESID 48 (Y): CB 41.962 41.962 39.871 2.091 RESID 48 (Y): H 8.370 8.370 8.686 -0.316 RESID 49 (Q): N 121.776 121.776 125.045 -3.269 RESID 49 (Q): HA 4.817 4.817 4.887 -0.070 RESID 49 (Q): CA 52.334 52.334 52.960 -0.626 RESID 49 (Q): CB 33.874 33.874 29.527 4.346 RESID 49 (Q): H 9.163 9.163 8.124 1.039 RESID 50 (P): HA 4.742 4.742 4.603 0.139 RESID 50 (P): C 174.271 174.271 176.091 -1.820 RESID 50 (P): CA 62.790 62.790 62.822 -0.032 RESID 50 (P): CB 34.665 34.665 32.582 2.083 RESID 51 (N): N 113.755 113.755 117.197 -3.442 RESID 51 (N): HA 5.080 5.080 4.973 0.107 RESID 51 (N): CA 50.999 50.999 51.594 -0.595 RESID 51 (N): CB 40.696 40.696 39.251 1.445 RESID 51 (N): H 8.229 8.229 8.437 -0.208 RESID 52 (P): HA 5.271 5.271 4.465 0.806 RESID 52 (P): C 176.525 176.525 175.796 0.729 RESID 52 (P): CA 63.591 63.591 62.742 0.849 RESID 52 (P): CB 34.907 34.907 31.459 3.447 RESID 53 (I): N 120.452 120.452 123.487 -3.035 RESID 53 (I): HA 4.066 4.066 4.317 -0.251 RESID 53 (I): C 174.236 174.236 175.036 -0.800 RESID 53 (I): CA 61.500 61.500 59.006 2.494 RESID 53 (I): CB 39.905 39.905 39.533 0.372 RESID 53 (I): H 8.321 8.321 7.729 0.592 RESID 54 (E): N 129.279 129.279 121.399 7.880 RESID 54 (E): HA 5.467 5.467 4.716 0.751 RESID 54 (E): C 175.598 175.598 174.749 0.849 RESID 54 (E): CA 55.004 55.004 55.169 -0.165 RESID 54 (E): CB 30.907 30.907 32.288 -1.381 RESID 54 (E): H 8.458 8.458 8.125 0.333 RESID 55 (V): N 115.767 115.767 120.186 -4.419 RESID 55 (V): HA 4.656 4.656 4.595 0.061 RESID 55 (V): C 172.453 172.453 173.537 -1.084 RESID 55 (V): CA 56.739 56.739 58.887 -2.148 RESID 55 (V): CB 33.972 33.972 32.632 1.340 RESID 55 (V): H 8.492 8.492 8.867 -0.375 RESID 56 (P): HA 4.667 4.667 4.839 -0.172 RESID 56 (P): C 177.445 177.445 177.527 -0.082 RESID 56 (P): CA 61.678 61.678 62.184 -0.506 RESID 56 (P): CB 31.995 31.995 31.760 0.235 RESID 57 (Q): N 122.020 122.020 125.004 -2.984 RESID 57 (Q): HA 3.890 3.890 4.108 -0.218 RESID 57 (Q): C 176.735 176.735 177.053 -0.318 RESID 57 (Q): CA 56.872 56.872 56.720 0.152 RESID 57 (Q): CB 27.842 27.842 28.562 -0.720 RESID 57 (Q): H 8.466 8.466 7.984 0.482 RESID 58 (G): N 112.805 112.805 108.716 4.089 RESID 58 (G): C 172.686 172.686 173.354 -0.668 RESID 58 (G): CA 46.372 46.372 45.474 0.898 RESID 58 (G): H 8.713 8.713 8.442 0.271 RESID 59 (A): N 122.839 122.839 122.818 0.021 RESID 59 (A): HA 4.551 4.551 4.559 -0.008 RESID 59 (A): C 176.659 176.659 176.068 0.591 RESID 59 (A): CA 50.732 50.732 50.860 -0.128 RESID 59 (A): CB 20.724 20.724 21.672 -0.948 RESID 59 (A): H 6.982 6.982 7.307 -0.325 RESID 60 (E): N 123.390 123.390 121.081 2.309 RESID 60 (E): HA 4.307 4.307 4.349 -0.042 RESID 60 (E): C 173.876 173.876 175.289 -1.413 RESID 60 (E): CA 56.828 56.828 57.116 -0.288 RESID 60 (E): CB 30.314 30.314 30.733 -0.419 RESID 60 (E): H 8.260 8.260 8.268 -0.009 RESID 61 (I): N 130.883 130.883 122.516 8.367 RESID 61 (I): HA 4.822 4.822 4.648 0.174 RESID 61 (I): C 175.267 175.267 175.585 -0.318 RESID 61 (I): CA 57.423 57.423 58.726 -1.303 RESID 61 (I): CB 35.752 35.752 39.127 -3.375 RESID 61 (I): H 9.103 9.103 8.391 0.712 RESID 62 (V): N 127.879 127.879 122.693 5.186 RESID 62 (V): HA 4.348 4.348 5.026 -0.678 RESID 62 (V): C 175.598 175.598 175.837 -0.239 RESID 62 (V): CA 60.743 60.743 60.099 0.644 RESID 62 (V): CB 31.204 31.204 31.435 -0.231 RESID 62 (V): H 8.992 8.992 8.241 0.751 RESID 63 (F): N 125.354 125.354 129.352 -3.998 RESID 63 (F): HA 4.993 4.993 4.388 0.605 RESID 63 (F): C 175.507 175.507 175.252 0.255 RESID 63 (F): CA 57.807 57.807 60.087 -2.280 RESID 63 (F): CB 39.608 39.608 40.191 -0.583 RESID 63 (F): H 9.521 9.521 9.011 0.510 RESID 64 (K): N 123.471 123.471 121.920 1.551 RESID 64 (K): HA 5.093 5.093 5.435 -0.342 RESID 64 (K): C 175.877 175.877 175.600 0.277 RESID 64 (K): CA 54.381 54.381 55.223 -0.842 RESID 64 (K): CB 33.069 33.069 33.905 -0.836 RESID 64 (K): H 8.977 8.977 8.496 0.481 RESID 65 (I): N 125.792 125.792 125.833 -0.041 RESID 65 (I): HA 5.803 5.803 5.160 0.643 RESID 65 (I): C 175.724 175.724 175.250 0.474 RESID 65 (I): CA 59.764 59.764 60.373 -0.609 RESID 65 (I): CB 41.388 41.388 40.535 0.853 RESID 65 (I): H 9.390 9.390 8.341 1.049 RESID 66 (T): N 119.455 119.455 120.980 -1.525 RESID 66 (T): HA 4.583 4.583 4.564 0.019 RESID 66 (T): C 170.978 170.978 172.440 -1.462 RESID 66 (T): CA 61.233 61.233 61.271 -0.038 RESID 66 (T): CB 70.456 70.456 69.803 0.653 RESID 66 (T): H 8.176 8.176 7.959 0.217 RESID 67 (S): N 115.523 115.523 121.542 -6.019 RESID 67 (S): HA 6.316 6.316 4.936 1.380 RESID 67 (S): C 174.516 174.516 172.772 1.744 RESID 67 (S): CA 51.222 51.222 55.343 -4.120 RESID 67 (S): CB 66.501 66.501 65.662 0.840 RESID 67 (S): H 7.190 7.190 8.109 -0.919 RESID 68 (P): HA 4.828 4.828 4.398 0.430 RESID 68 (P): C 174.360 174.360 175.835 -1.475 RESID 68 (P): CA 62.568 62.568 64.779 -2.211 RESID 68 (P): CB 32.489 32.489 32.266 0.223 RESID 69 (D): N 120.505 120.505 117.398 3.107 RESID 69 (D): HA 4.748 4.748 4.851 -0.103 RESID 69 (D): C 173.775 173.775 174.328 -0.553 RESID 69 (D): CA 55.449 55.449 54.220 1.229 RESID 69 (D): CB 41.981 41.981 40.669 1.312 RESID 69 (D): H 8.594 8.594 8.492 0.102 RESID 70 (V): N 120.074 120.074 112.899 7.175 RESID 70 (V): HA 4.574 4.574 4.364 0.210 RESID 70 (V): C 174.866 174.866 173.503 1.363 RESID 70 (V): CA 59.231 59.231 59.867 -0.636 RESID 70 (V): CB 35.060 35.060 35.094 -0.034 RESID 70 (V): H 10.855 10.855 7.431 3.424 RESID 71 (I): N 121.272 121.272 120.074 1.198 RESID 71 (I): HA 4.438 4.438 4.390 0.048 RESID 71 (I): CA 62.434 62.434 59.783 2.651 RESID 71 (I): CB 38.521 38.521 38.742 -0.221 RESID 71 (I): H 7.670 7.670 7.872 -0.202 RESID 73 (G): C 172.580 172.580 172.872 -0.292 RESID 73 (G): CA 44.414 44.414 44.950 -0.536 RESID 74 (F): N 123.714 123.714 116.794 6.920 RESID 74 (F): HA 4.285 4.285 4.686 -0.401 RESID 74 (F): C 171.502 171.502 173.453 -1.951 RESID 74 (F): CA 58.697 58.697 55.135 3.562 RESID 74 (F): CB 40.795 40.795 41.709 -0.914 RESID 74 (F): H 8.712 8.712 7.351 1.361 RESID 75 (H): N 124.835 124.835 121.668 3.167 RESID 75 (H): HA 5.458 5.458 4.770 0.688 RESID 75 (H): C 172.817 172.817 173.186 -0.369 RESID 75 (H): CA 52.423 52.423 55.130 -2.707 RESID 75 (H): CB 29.523 29.523 32.703 -3.180 RESID 75 (H): H 7.786 7.786 8.248 -0.462 RESID 76 (V): N 124.569 124.569 124.664 -0.095 RESID 76 (V): HA 4.293 4.293 3.927 0.366 RESID 76 (V): C 175.843 175.843 174.421 1.422 RESID 76 (V): CA 60.699 60.699 60.534 0.165 RESID 76 (V): CB 30.368 30.368 34.593 -4.225 RESID 76 (V): H 6.558 6.558 7.750 -1.192 RESID 77 (E): N 132.091 132.091 124.433 7.658 RESID 77 (E): HA 3.889 3.889 4.134 -0.245 RESID 77 (E): C 176.941 176.941 177.872 -0.931 RESID 77 (E): CA 58.697 58.697 56.972 1.725 RESID 77 (E): CB 30.215 30.215 30.112 0.103 RESID 77 (E): H 8.977 8.977 8.302 0.675 RESID 78 (G): N 111.143 111.143 109.591 1.552 RESID 78 (G): C 174.152 174.152 174.354 -0.202 RESID 78 (G): CA 45.260 45.260 46.298 -1.038 RESID 78 (G): H 8.052 8.052 8.810 -0.758 RESID 79 (T): N 109.705 109.705 119.018 -9.313 RESID 79 (T): HA 4.949 4.949 4.588 0.361 RESID 79 (T): C 173.397 173.397 174.239 -0.842 RESID 79 (T): CA 60.076 60.076 61.034 -0.958 RESID 79 (T): CB 72.829 72.829 71.126 1.703 RESID 79 (T): H 7.810 7.810 7.909 -0.099 RESID 80 (N): N 116.427 116.427 122.617 -6.190 RESID 80 (N): HA 4.920 4.920 4.771 0.149 RESID 80 (N): C 175.665 175.665 174.660 1.005 RESID 80 (N): CA 52.023 52.023 53.089 -1.065 RESID 80 (N): CB 37.532 37.532 37.870 -0.338 RESID 80 (N): H 7.856 7.856 8.700 -0.844 RESID 81 (I): N 121.552 121.552 121.295 0.257 RESID 81 (I): HA 3.797 3.797 3.972 -0.175 RESID 81 (I): C 176.564 176.564 174.797 1.767 RESID 81 (I): CA 62.523 62.523 61.920 0.603 RESID 81 (I): CB 38.101 38.101 38.485 -0.384 RESID 81 (I): H 8.493 8.493 7.410 1.083 RESID 82 (N): N 131.507 131.507 128.082 3.425 RESID 82 (N): HA 5.151 5.151 4.874 0.277 RESID 82 (N): C 173.025 173.025 174.340 -1.315 RESID 82 (N): CA 54.267 54.267 51.818 2.449 RESID 82 (N): CB 39.806 39.806 38.691 1.115 RESID 82 (N): H 8.911 8.911 8.408 0.503 RESID 83 (V): N 120.866 120.866 118.686 2.180 RESID 83 (V): HA 4.665 4.665 4.450 0.215 RESID 83 (V): C 173.954 173.954 174.119 -0.165 RESID 83 (V): CA 60.120 60.120 61.149 -1.029 RESID 83 (V): CB 35.653 35.653 32.139 3.514 RESID 83 (V): H 8.356 8.356 7.705 0.651 RESID 84 (E): N 125.997 125.997 126.466 -0.469 RESID 84 (E): HA 4.587 4.587 4.442 0.145 RESID 84 (E): C 174.600 174.600 174.466 0.134 RESID 84 (E): CA 56.027 56.027 56.576 -0.549 RESID 84 (E): CB 30.809 30.809 31.619 -0.810 RESID 84 (E): H 8.534 8.534 8.366 0.168 RESID 85 (V): N 125.888 125.888 124.502 1.386 RESID 85 (V): HA 4.049 4.049 4.292 -0.243 RESID 85 (V): C 173.256 173.256 174.894 -1.638 RESID 85 (V): CA 61.517 61.517 61.288 0.228 RESID 85 (V): CB 32.786 32.786 34.490 -1.704 RESID 85 (V): H 8.782 8.782 8.219 0.563 RESID 86 (L): N 128.745 128.745 125.360 3.385 RESID 86 (L): HA 4.801 4.801 4.537 0.264 RESID 86 (L): CA 51.934 51.934 53.302 -1.368 RESID 86 (L): CB 42.410 42.410 41.766 0.644 RESID 86 (L): H 9.131 9.131 8.411 0.720 RESID 87 (P): HA 4.664 4.664 4.288 0.376 RESID 87 (P): C 178.454 178.454 176.911 1.543 RESID 87 (P): CA 62.612 62.612 63.053 -0.441 RESID 87 (P): CB 31.205 31.205 32.238 -1.033 RESID 88 (G): N 112.804 112.804 108.434 4.370 RESID 88 (G): C 173.451 173.451 172.895 0.556 RESID 88 (G): CA 45.082 45.082 45.059 0.023 RESID 88 (G): H 9.103 9.103 8.539 0.564 RESID 89 (E): N 118.355 118.355 116.031 2.324 RESID 89 (E): HA 5.100 5.100 4.515 0.585 RESID 89 (E): C 176.719 176.719 174.352 2.367 RESID 89 (E): CA 54.247 54.247 54.703 -0.455 RESID 89 (E): CB 32.863 32.863 31.942 0.921 RESID 89 (E): H 7.764 7.764 7.402 0.362 RESID 90 (V): N 127.142 127.142 125.716 1.426 RESID 90 (V): HA 4.500 4.500 4.272 0.228 RESID 90 (V): C 176.838 176.838 176.039 0.799 RESID 90 (V): CA 61.856 61.856 62.852 -0.996 RESID 90 (V): CB 33.138 33.138 32.623 0.515 RESID 90 (V): H 8.830 8.830 8.091 0.739 RESID 91 (S): N 127.859 127.859 125.344 2.515 RESID 91 (S): HA 4.924 4.924 4.709 0.215 RESID 91 (S): C 173.015 173.015 173.853 -0.838 RESID 91 (S): CA 58.118 58.118 57.971 0.147 RESID 91 (S): CB 63.931 63.931 64.101 -0.170 RESID 91 (S): H 9.710 9.710 9.154 0.556 RESID 92 (T): N 122.627 122.627 117.302 5.325 RESID 92 (T): HA 5.682 5.682 5.546 0.136 RESID 92 (T): C 174.480 174.480 174.043 0.437 RESID 92 (T): CA 61.856 61.856 61.323 0.533 RESID 92 (T): CB 70.160 70.160 71.499 -1.338 RESID 92 (T): H 8.864 8.864 8.302 0.562 RESID 93 (V): N 126.698 126.698 125.251 1.447 RESID 93 (V): HA 4.507 4.507 4.419 0.088 RESID 93 (V): C 173.002 173.002 174.542 -1.540 RESID 93 (V): CA 60.654 60.654 61.092 -0.438 RESID 93 (V): CB 35.653 35.653 35.608 0.045 RESID 93 (V): H 8.806 8.806 8.459 0.347 RESID 94 (R): N 126.396 126.396 126.727 -0.331 RESID 94 (R): HA 5.890 5.890 5.408 0.482 RESID 94 (R): C 175.885 175.885 175.556 0.329 RESID 94 (R): CA 54.381 54.381 55.105 -0.724 RESID 94 (R): CB 32.588 32.588 30.123 2.465 RESID 94 (R): H 8.630 8.630 8.666 -0.036 RESID 95 (Y): N 126.390 126.390 126.990 -0.600 RESID 95 (Y): HA 4.320 4.320 4.766 -0.446 RESID 95 (Y): C 172.683 172.683 173.896 -1.213 RESID 95 (Y): CA 59.586 59.586 57.947 1.639 RESID 95 (Y): CB 44.453 44.453 41.006 3.447 RESID 95 (Y): H 9.623 9.623 8.138 1.485 RESID 96 (T): N 121.396 121.396 121.216 0.180 RESID 96 (T): HA 4.684 4.684 4.655 0.029 RESID 96 (T): C 172.729 172.729 172.978 -0.249 RESID 96 (T): CA 61.322 61.322 60.810 0.512 RESID 96 (T): CB 70.160 70.160 71.006 -0.846 RESID 96 (T): H 6.742 6.742 7.803 -1.061 RESID 97 (F): N 126.539 126.539 124.676 1.863 RESID 97 (F): HA 4.453 4.453 4.580 -0.127 RESID 97 (F): C 176.075 176.075 175.329 0.746 RESID 97 (F): CA 58.207 58.207 56.378 1.829 RESID 97 (F): CB 39.908 39.908 41.724 -1.816 RESID 97 (F): H 8.933 8.933 8.661 0.272 RESID 98 (K): N 123.417 123.417 118.500 4.917 RESID 98 (K): HA 4.393 4.393 4.340 0.053 RESID 98 (K): C 175.939 175.939 175.910 0.029 RESID 98 (K): CA 56.783 56.783 56.541 0.242 RESID 98 (K): CB 32.984 32.984 33.462 -0.478 RESID 98 (K): H 8.604 8.604 8.212 0.392 RESID 99 (R): N 118.424 118.424 119.628 -1.204 RESID 99 (R): HA 5.020 5.020 4.661 0.359 RESID 99 (R): C 174.332 174.332 173.596 0.736 RESID 99 (R): CA 52.601 52.601 53.354 -0.753 RESID 99 (R): CB 31.600 31.600 31.631 -0.031 RESID 99 (R): H 7.801 7.801 7.562 0.239 RESID 100 (P): HA 4.383 4.383 4.399 -0.016 RESID 100 (P): C 175.190 175.190 176.840 -1.650 RESID 100 (P): CA 62.568 62.568 62.734 -0.166 RESID 100 (P): CB 32.588 32.588 32.392 0.196 RESID 101 (G): N 108.626 108.626 108.822 -0.196 RESID 101 (G): C 171.375 171.375 172.779 -1.404 RESID 101 (G): CA 44.103 44.103 44.801 -0.698 RESID 101 (G): H 8.685 8.685 7.764 0.921 RESID 102 (E): N 119.327 119.327 122.803 -3.476 RESID 102 (E): HA 5.151 5.151 4.188 0.963 RESID 102 (E): C 176.066 176.066 174.718 1.348 RESID 102 (E): CA 55.404 55.404 55.216 0.188 RESID 102 (E): CB 31.204 31.204 31.381 -0.177 RESID 102 (E): H 8.144 8.144 8.390 -0.246 RESID 103 (Y): N 125.807 125.807 118.927 6.880 RESID 103 (Y): HA 4.646 4.646 4.904 -0.258 RESID 103 (Y): C 174.711 174.711 174.002 0.709 RESID 103 (Y): CA 56.338 56.338 56.663 -0.325 RESID 103 (Y): CB 40.189 40.189 40.511 -0.322 RESID 103 (Y): H 9.687 9.687 7.390 2.297 RESID 104 (R): N 124.463 124.463 120.818 3.645 RESID 104 (R): HA 4.627 4.627 5.197 -0.570 RESID 104 (R): C 174.570 174.570 174.862 -0.292 RESID 104 (R): CA 56.765 56.765 55.495 1.270 RESID 104 (R): CB 31.698 31.698 32.445 -0.747 RESID 104 (R): H 8.902 8.902 8.550 0.352 RESID 105 (I): N 124.589 124.589 124.171 0.418 RESID 105 (I): HA 4.369 4.369 4.479 -0.110 RESID 105 (I): C 175.576 175.576 173.162 2.414 RESID 105 (I): CA 59.935 59.935 61.562 -1.627 RESID 105 (I): CB 39.811 39.811 41.284 -1.473 RESID 105 (I): H 8.289 8.289 8.624 -0.335 RESID 106 (I): N 121.777 121.777 126.400 -4.623 RESID 106 (I): HA 5.038 5.038 4.518 0.520 RESID 106 (I): CA 59.223 59.223 60.253 -1.030 RESID 106 (I): CB 42.475 42.475 40.462 2.013 RESID 106 (I): H 8.765 8.765 8.350 0.415 RESID 109 (Q): HA 4.122 4.122 4.613 -0.491 RESID 109 (Q): C 175.724 175.724 174.981 0.743 RESID 109 (Q): CA 56.472 56.472 56.346 0.126 RESID 109 (Q): CB 29.128 29.128 31.218 -2.091 RESID 110 (Y): N 120.856 120.856 115.417 5.439 RESID 110 (Y): HA 4.489 4.489 4.540 -0.051 RESID 110 (Y): CA 57.985 57.985 59.792 -1.807 RESID 110 (Y): CB 37.927 37.927 39.608 -1.681 RESID 110 (Y): H 8.191 8.191 7.837 0.354 RESID 111 (C): N 120.561 120.561 119.204 1.357 RESID 111 (C): HA 4.383 4.383 4.561 -0.178 RESID 111 (C): C 174.692 174.692 175.683 -0.991 RESID 111 (C): CA 58.617 58.617 61.087 -2.470 RESID 111 (C): CB 27.976 27.976 30.266 -2.290 RESID 111 (C): H 8.166 8.166 8.871 -0.705 RESID 112 (G): N 111.467 111.467 107.731 3.736 RESID 112 (G): C 173.900 173.900 172.030 1.870 RESID 112 (G): CA 45.145 45.145 44.578 0.567 RESID 112 (G): H 8.239 8.239 7.719 0.520 RESID 113 (L): N 122.150 122.150 117.065 5.085 RESID 113 (L): HA 4.324 4.324 5.164 -0.840 RESID 113 (L): C 178.068 178.068 175.305 2.763 RESID 113 (L): CA 55.718 55.718 54.430 1.288 RESID 113 (L): CB 42.079 42.079 43.255 -1.176 RESID 113 (L): H 8.179 8.179 8.221 -0.042 RESID 114 (G): N 109.278 109.278 105.685 3.593 RESID 114 (G): C 174.142 174.142 173.211 0.931 RESID 114 (G): CA 45.349 45.349 44.772 0.577 RESID 114 (G): H 8.393 8.393 8.202 0.191 RESID 117 (N): N 120.387 120.387 118.825 1.562 RESID 117 (N): HA 4.678 4.678 5.072 -0.394 RESID 117 (N): C 174.422 174.422 174.586 -0.164 RESID 117 (N): CA 53.179 53.179 53.276 -0.097 RESID 117 (N): CB 39.015 39.015 40.469 -1.454 RESID 117 (N): H 8.522 8.522 7.843 0.679 RESID 118 (M): N 120.526 120.526 122.446 -1.920 RESID 118 (M): C 173.321 173.321 175.289 -1.968 RESID 118 (M): CA 55.360 55.360 55.361 -0.001 RESID 118 (M): CB 34.467 34.467 33.713 0.754 RESID 118 (M): H 7.981 7.981 8.353 -0.372 RESID 119 (F): N 119.704 119.704 118.864 0.840 RESID 119 (F): HA 5.822 5.822 4.458 1.364 RESID 119 (F): C 174.894 174.894 175.805 -0.911 RESID 119 (F): CA 56.116 56.116 57.595 -1.479 RESID 119 (F): CB 42.377 42.377 39.764 2.613 RESID 119 (F): H 8.068 8.068 8.645 -0.577 RESID 120 (G): N 109.869 109.869 113.526 -3.657 RESID 120 (G): C 172.817 172.817 173.707 -0.890 RESID 120 (G): CA 44.281 44.281 44.360 -0.079 RESID 120 (G): H 8.984 8.984 8.645 0.339 RESID 121 (T): N 115.820 115.820 119.908 -4.088 RESID 121 (T): HA 5.068 5.068 4.711 0.357 RESID 121 (T): C 173.062 173.062 173.913 -0.851 RESID 121 (T): CA 62.745 62.745 61.993 0.752 RESID 121 (T): CB 72.533 72.533 70.241 2.292 RESID 121 (T): H 8.123 8.123 7.947 0.176 RESID 122 (I): N 127.420 127.420 124.905 2.515 RESID 122 (I): HA 4.835 4.835 4.263 0.572 RESID 122 (I): C 174.260 174.260 173.886 0.374 RESID 122 (I): CA 60.076 60.076 59.028 1.048 RESID 122 (I): CB 40.399 40.399 41.632 -1.232 RESID 122 (I): H 9.152 9.152 8.051 1.101 RESID 123 (V): N 130.032 130.032 124.446 5.586 RESID 123 (V): HA 4.379 4.379 4.212 0.167 RESID 123 (V): C 174.012 174.012 173.812 0.200 RESID 123 (V): CA 61.811 61.811 61.196 0.615 RESID 123 (V): CB 33.280 33.280 34.114 -0.834 RESID 123 (V): H 9.601 9.601 8.408 1.193 RESID 124 (V): N 128.765 128.765 128.368 0.397 RESID 124 (V): HA 4.699 4.699 4.429 0.270 RESID 124 (V): C 177.239 177.239 175.439 1.800 RESID 124 (V): CA 60.565 60.565 61.244 -0.679 RESID 124 (V): CB 31.303 31.303 33.196 -1.893 RESID 124 (V): H 9.056 9.056 8.443 0.613 RESID 125 (K): N 129.953 129.953 127.799 2.154 RESID 125 (K): HA 4.341 4.341 4.606 -0.265 RESID 125 (K): C 175.317 175.317 176.071 -0.754 RESID 125 (K): CA 55.449 55.449 53.913 1.536 RESID 125 (K): CB 33.577 33.577 33.213 0.364 RESID 125 (K): H 8.854 8.854 8.640 0.214 N HA C CA CB H RESID 3 (I): 2.094 -0.154 0.410 -1.021 0.672 -0.190 RESID 4 (P): ----- -0.177 0.738 0.699 -0.523 ----- RESID 5 (A): 2.690 -0.299 2.083 0.445 -0.592 0.004 RESID 6 (G): -2.259 ----- 0.526 -0.296 ----- 0.001 RESID 7 (K): -0.406 -0.494 0.721 0.284 -0.981 -0.428 RESID 8 (L): 6.940 0.276 1.669 -0.545 0.324 -0.192 RESID 9 (E): 5.431 -0.256 -0.547 1.582 -1.662 0.077 RESID 10 (R): 0.351 0.549 -0.788 -0.840 1.733 -0.304 RESID 11 (V): -2.294 0.002 -1.141 -0.154 -0.250 0.087 RESID 12 (D): 9.009 0.007 ----- -0.596 -0.168 0.256 RESID 13 (P): ----- ----- 0.267 0.630 -0.357 ----- RESID 14 (T): -6.528 0.149 1.015 -1.556 0.494 0.098 RESID 15 (T): -0.901 0.202 2.631 -0.322 1.119 -0.524 RESID 16 (V): -0.837 0.414 0.572 -1.386 -0.350 -0.263 RESID 17 (R): 2.778 -0.292 -2.338 0.318 -0.086 -0.067 RESID 18 (Q): -1.507 0.035 -0.627 -0.255 0.157 0.033 RESID 19 (E): 0.884 0.083 -0.102 -0.277 -0.078 -0.097 RESID 20 (G): 3.933 ----- 1.508 -0.063 ----- 0.648 RESID 21 (P): ----- -0.481 -0.137 0.366 -1.004 ----- RESID 22 (W): 1.632 -0.250 -1.920 2.653 0.680 0.644 RESID 23 (A): 0.488 -0.474 -0.444 1.190 -0.664 0.213 RESID 24 (D): -0.732 0.189 1.649 -1.831 -1.488 0.045 RESID 25 (P): ----- -0.142 0.301 -0.101 -0.273 ----- RESID 26 (A): -1.756 0.057 0.742 -0.307 -0.282 0.213 RESID 27 (Q): 0.860 0.346 -0.160 -0.731 0.949 -0.001 RESID 28 (A): -1.199 0.150 -1.127 1.100 1.881 -0.458 RESID 29 (V): -3.674 -0.137 1.210 1.252 -0.965 0.032 RESID 30 (V): 3.602 -0.104 0.530 0.083 -0.782 0.946 RESID 31 (Q): 2.242 -0.044 0.268 0.264 -1.634 0.248 RESID 32 (T): 1.883 -0.280 -0.521 0.253 -1.201 -0.049 RESID 33 (G): 1.247 ----- -1.897 1.647 ----- 0.565 RESID 34 (P): ----- ----- 0.297 0.164 -0.879 ----- RESID 35 (N): 4.826 0.194 0.375 -0.902 0.383 0.310 RESID 36 (Q): 2.032 0.554 -0.721 0.404 3.410 -0.518 RESID 37 (Y): 0.550 0.483 -1.191 -0.375 0.779 0.287 RESID 38 (T): 1.069 0.621 -1.593 -0.907 1.620 0.608 RESID 39 (V): -2.078 1.346 0.767 -2.585 2.257 0.844 RESID 40 (Y): 4.216 -0.305 -0.892 2.126 -2.768 1.075 RESID 41 (V): 3.805 0.714 1.690 -1.296 0.783 -0.668 RESID 42 (L): 0.013 0.234 0.264 -0.323 0.995 1.180 RESID 43 (A): 1.490 0.598 -1.323 -1.451 -1.034 0.747 RESID 44 (F): 1.109 0.609 -1.770 -0.454 2.704 0.776 RESID 45 (A): 1.093 -0.931 0.486 -6.205 -3.174 1.369 RESID 46 (F): 12.098 0.302 -1.689 4.210 1.917 0.671 RESID 47 (G): 3.382 ----- -4.523 0.719 ----- -0.392 RESID 48 (Y): -0.895 0.668 -0.208 -1.877 2.091 -0.316 RESID 49 (Q): -3.269 -0.070 ----- -0.626 4.346 1.039 RESID 50 (P): ----- 0.139 -1.820 -0.032 2.083 ----- RESID 51 (N): -3.442 0.107 ----- -0.595 1.445 -0.208 RESID 52 (P): ----- 0.806 0.729 0.849 3.447 ----- RESID 53 (I): -3.035 -0.251 -0.800 2.494 0.372 0.592 RESID 54 (E): 7.880 0.751 0.849 -0.165 -1.381 0.333 RESID 55 (V): -4.419 0.061 -1.084 -2.148 1.340 -0.375 RESID 56 (P): ----- -0.172 -0.082 -0.506 0.235 ----- RESID 57 (Q): -2.984 -0.218 -0.318 0.152 -0.720 0.482 RESID 58 (G): 4.089 ----- -0.668 0.898 ----- 0.271 RESID 59 (A): 0.021 -0.008 0.591 -0.128 -0.948 -0.325 RESID 60 (E): 2.309 -0.042 -1.413 -0.288 -0.419 -0.009 RESID 61 (I): 8.367 0.174 -0.318 -1.303 -3.375 0.712 RESID 62 (V): 5.186 -0.678 -0.239 0.644 -0.231 0.751 RESID 63 (F): -3.998 0.605 0.255 -2.280 -0.583 0.510 RESID 64 (K): 1.551 -0.342 0.277 -0.842 -0.836 0.481 RESID 65 (I): -0.041 0.643 0.474 -0.609 0.853 1.049 RESID 66 (T): -1.525 0.019 -1.462 -0.038 0.653 0.217 RESID 67 (S): -6.019 1.380 1.744 -4.120 0.840 -0.919 RESID 68 (P): ----- 0.430 -1.475 -2.211 0.223 ----- RESID 69 (D): 3.107 -0.103 -0.553 1.229 1.312 0.102 RESID 70 (V): 7.175 0.210 1.363 -0.636 -0.034 3.424 RESID 71 (I): 1.198 0.048 ----- 2.651 -0.221 -0.202 RESID 73 (G): ----- ----- -0.292 -0.536 ----- ----- RESID 74 (F): 6.920 -0.401 -1.951 3.562 -0.914 1.361 RESID 75 (H): 3.167 0.688 -0.369 -2.707 -3.180 -0.462 RESID 76 (V): -0.095 0.366 1.422 0.165 -4.225 -1.192 RESID 77 (E): 7.658 -0.245 -0.931 1.725 0.103 0.675 RESID 78 (G): 1.552 ----- -0.202 -1.038 ----- -0.758 RESID 79 (T): -9.313 0.361 -0.842 -0.958 1.703 -0.099 RESID 80 (N): -6.190 0.149 1.005 -1.065 -0.338 -0.844 RESID 81 (I): 0.257 -0.175 1.767 0.603 -0.384 1.083 RESID 82 (N): 3.425 0.277 -1.315 2.449 1.115 0.503 RESID 83 (V): 2.180 0.215 -0.165 -1.029 3.514 0.651 RESID 84 (E): -0.469 0.145 0.134 -0.549 -0.810 0.168 RESID 85 (V): 1.386 -0.243 -1.638 0.228 -1.704 0.563 RESID 86 (L): 3.385 0.264 ----- -1.368 0.644 0.720 RESID 87 (P): ----- 0.376 1.543 -0.441 -1.033 ----- RESID 88 (G): 4.370 ----- 0.556 0.023 ----- 0.564 RESID 89 (E): 2.324 0.585 2.367 -0.455 0.921 0.362 RESID 90 (V): 1.426 0.228 0.799 -0.996 0.515 0.739 RESID 91 (S): 2.515 0.215 -0.838 0.147 -0.170 0.556 RESID 92 (T): 5.325 0.136 0.437 0.533 -1.338 0.562 RESID 93 (V): 1.447 0.088 -1.540 -0.438 0.045 0.347 RESID 94 (R): -0.331 0.482 0.329 -0.724 2.465 -0.036 RESID 95 (Y): -0.600 -0.446 -1.213 1.639 3.447 1.485 RESID 96 (T): 0.180 0.029 -0.249 0.512 -0.846 -1.061 RESID 97 (F): 1.863 -0.127 0.746 1.829 -1.816 0.272 RESID 98 (K): 4.917 0.053 0.029 0.242 -0.478 0.392 RESID 99 (R): -1.204 0.359 0.736 -0.753 -0.031 0.239 RESID 100 (P): ----- -0.016 -1.650 -0.166 0.196 ----- RESID 101 (G): -0.196 ----- -1.404 -0.698 ----- 0.921 RESID 102 (E): -3.476 0.963 1.348 0.188 -0.177 -0.246 RESID 103 (Y): 6.880 -0.258 0.709 -0.325 -0.322 2.297 RESID 104 (R): 3.645 -0.570 -0.292 1.270 -0.747 0.352 RESID 105 (I): 0.418 -0.110 2.414 -1.627 -1.473 -0.335 RESID 106 (I): -4.623 0.520 ----- -1.030 2.013 0.415 RESID 109 (Q): ----- -0.491 0.743 0.126 -2.091 ----- RESID 110 (Y): 5.439 -0.051 ----- -1.807 -1.681 0.354 RESID 111 (C): 1.357 -0.178 -0.991 -2.470 -2.290 -0.705 RESID 112 (G): 3.736 ----- 1.870 0.567 ----- 0.520 RESID 113 (L): 5.085 -0.840 2.763 1.288 -1.176 -0.042 RESID 114 (G): 3.593 ----- 0.931 0.577 ----- 0.191 RESID 117 (N): 1.562 -0.394 -0.164 -0.097 -1.454 0.679 RESID 118 (M): -1.920 ----- -1.968 -0.001 0.754 -0.372 RESID 119 (F): 0.840 1.364 -0.911 -1.479 2.613 -0.577 RESID 120 (G): -3.657 ----- -0.890 -0.079 ----- 0.339 RESID 121 (T): -4.088 0.357 -0.851 0.752 2.292 0.176 RESID 122 (I): 2.515 0.572 0.374 1.048 -1.232 1.101 RESID 123 (V): 5.586 0.167 0.200 0.615 -0.834 1.193 RESID 124 (V): 0.397 0.270 1.800 -0.679 -1.893 0.613 RESID 125 (K): 2.154 -0.265 -0.754 1.536 0.364 0.214 DATA CS_STAT_INFO N RMS: 3.897 ppm Count: 126 Average Difference: -1.397 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 126 Average Difference: -0.128 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 112 Average Difference: 0.033 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 119 Average Difference: 0.122 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 107 Average Difference: -0.020 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 126 Average Difference: -0.280 +/- 0.725 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 124.119 2.018 RESID 2 (V): HA 4.026 4.026 4.166 -0.140 RESID 2 (V): C 176.484 176.484 175.298 1.186 RESID 2 (V): CA 62.568 62.568 63.135 -0.567 RESID 2 (V): CB 32.391 32.391 29.996 2.395 RESID 2 (V): H 8.035 8.035 8.158 -0.123 RESID 3 (I): N 124.059 124.059 122.260 1.799 RESID 3 (I): HA 4.495 4.495 4.575 -0.080 RESID 3 (I): C 174.606 174.606 174.468 0.138 RESID 3 (I): CA 58.385 58.385 58.634 -0.249 RESID 3 (I): CB 38.521 38.521 37.573 0.948 RESID 3 (I): H 7.856 7.856 7.596 0.260 RESID 4 (P): HA 4.373 4.373 4.574 -0.201 RESID 4 (P): C 176.585 176.585 176.145 0.440 RESID 4 (P): CA 63.190 63.190 62.934 0.256 RESID 4 (P): CB 31.964 31.964 32.449 -0.485 RESID 5 (A): N 125.371 125.371 120.649 4.722 RESID 5 (A): HA 4.287 4.287 4.272 0.015 RESID 5 (A): C 178.454 178.454 179.465 -1.011 RESID 5 (A): CA 52.735 52.735 52.501 0.234 RESID 5 (A): CB 19.043 19.043 19.097 -0.054 RESID 5 (A): H 8.458 8.458 8.308 0.150 RESID 6 (G): N 108.626 108.626 108.024 0.602 RESID 6 (G): C 173.996 173.996 175.196 -1.200 RESID 6 (G): CA 45.171 45.171 46.300 -1.129 RESID 6 (G): H 8.378 8.378 8.286 0.092 RESID 7 (K): N 121.320 121.320 118.408 2.912 RESID 7 (K): HA 4.329 4.329 4.389 -0.060 RESID 7 (K): C 176.362 176.362 175.343 1.019 RESID 7 (K): CA 56.116 56.116 56.006 0.110 RESID 7 (K): CB 32.984 32.984 33.828 -0.844 RESID 7 (K): H 7.976 7.976 7.780 0.196 RESID 8 (L): N 124.548 124.548 117.833 6.715 RESID 8 (L): HA 4.391 4.391 4.196 0.195 RESID 8 (L): C 176.772 176.772 174.938 1.834 RESID 8 (L): CA 55.182 55.182 55.695 -0.513 RESID 8 (L): CB 42.475 42.475 42.147 0.328 RESID 8 (L): H 8.283 8.283 8.358 -0.075 RESID 9 (E): N 124.888 124.888 121.061 3.827 RESID 9 (E): HA 4.390 4.390 4.680 -0.290 RESID 9 (E): C 174.919 174.919 175.614 -0.695 RESID 9 (E): CA 56.472 56.472 55.486 0.986 RESID 9 (E): CB 30.611 30.611 32.820 -2.209 RESID 9 (E): H 8.679 8.679 8.653 0.026 RESID 10 (R): N 123.557 123.557 123.720 -0.163 RESID 10 (R): HA 4.972 4.972 4.508 0.464 RESID 10 (R): C 175.727 175.727 175.696 0.031 RESID 10 (R): CA 55.085 55.085 55.647 -0.562 RESID 10 (R): CB 32.545 32.545 31.703 0.842 RESID 10 (R): H 8.248 8.248 8.635 -0.387 RESID 11 (V): N 118.077 118.077 117.095 0.982 RESID 11 (V): HA 4.380 4.380 4.461 -0.081 RESID 11 (V): C 173.297 173.297 173.708 -0.411 RESID 11 (V): CA 59.586 59.586 59.697 -0.111 RESID 11 (V): CB 34.763 34.763 34.847 -0.084 RESID 11 (V): H 8.039 8.039 7.898 0.141 RESID 12 (D): N 123.786 123.786 117.832 5.954 RESID 12 (D): HA 4.951 4.951 5.069 -0.118 RESID 12 (D): CA 50.599 50.599 51.847 -1.248 RESID 12 (D): CB 41.388 41.388 43.851 -2.463 RESID 12 (D): H 8.313 8.313 8.268 0.045 RESID 13 (P): C 177.705 177.705 177.394 0.311 RESID 13 (P): CA 64.739 64.739 64.151 0.588 RESID 13 (P): CB 31.622 31.622 31.925 -0.303 RESID 14 (T): N 109.188 109.188 115.119 -5.931 RESID 14 (T): HA 4.252 4.252 4.077 0.175 RESID 14 (T): C 176.733 176.733 175.324 1.409 RESID 14 (T): CA 63.996 63.996 65.153 -1.157 RESID 14 (T): CB 69.270 69.270 68.782 0.488 RESID 14 (T): H 8.413 8.413 8.234 0.179 RESID 15 (T): N 108.904 108.904 109.848 -0.944 RESID 15 (T): HA 4.733 4.733 4.445 0.288 RESID 15 (T): C 177.174 177.174 174.219 2.955 RESID 15 (T): CA 61.589 61.589 61.863 -0.274 RESID 15 (T): CB 70.654 70.654 69.120 1.534 RESID 15 (T): H 7.413 7.413 7.808 -0.395 RESID 16 (V): N 122.387 122.387 123.375 -0.988 RESID 16 (V): HA 4.198 4.198 3.855 0.343 RESID 16 (V): C 175.683 175.683 175.284 0.399 RESID 16 (V): CA 64.452 64.452 64.632 -0.180 RESID 16 (V): CB 31.501 31.501 32.240 -0.739 RESID 16 (V): H 7.143 7.143 7.350 -0.207 RESID 17 (R): N 115.917 115.917 116.469 -0.552 RESID 17 (R): HA 4.271 4.271 4.270 0.001 RESID 17 (R): C 175.861 175.861 178.157 -2.296 RESID 17 (R): CA 57.050 57.050 57.679 -0.629 RESID 17 (R): CB 30.026 30.026 29.366 0.660 RESID 17 (R): H 8.227 8.227 8.248 -0.021 RESID 18 (Q): N 117.044 117.044 117.501 -0.457 RESID 18 (Q): HA 4.399 4.399 4.312 0.087 RESID 18 (Q): C 175.506 175.506 175.420 0.086 RESID 18 (Q): CA 57.139 57.139 57.197 -0.058 RESID 18 (Q): CB 30.809 30.809 29.392 1.417 RESID 18 (Q): H 7.765 7.765 8.038 -0.273 RESID 19 (E): N 118.659 118.659 118.786 -0.127 RESID 19 (E): HA 4.559 4.559 4.399 0.160 RESID 19 (E): C 175.081 175.081 175.185 -0.104 RESID 19 (E): CA 55.182 55.182 55.708 -0.526 RESID 19 (E): CB 32.391 32.391 31.644 0.747 RESID 19 (E): H 8.070 8.070 7.839 0.231 RESID 20 (G): N 113.694 113.694 112.592 1.102 RESID 20 (G): C 174.150 174.150 172.361 1.789 RESID 20 (G): CA 44.548 44.548 44.816 -0.268 RESID 20 (G): H 8.933 8.933 8.108 0.825 RESID 21 (P): HA 3.673 3.673 4.198 -0.525 RESID 21 (P): C 176.703 176.703 176.955 -0.252 RESID 21 (P): CA 64.881 64.881 64.815 0.066 RESID 21 (P): CB 30.037 30.037 31.091 -1.054 RESID 22 (W): N 117.898 117.898 116.036 1.862 RESID 22 (W): HA 4.315 4.315 4.616 -0.301 RESID 22 (W): C 174.965 174.965 176.750 -1.785 RESID 22 (W): CA 60.521 60.521 58.099 2.422 RESID 22 (W): CB 29.271 29.271 28.726 0.545 RESID 22 (W): H 8.759 8.759 8.073 0.686 RESID 23 (A): N 120.887 120.887 122.003 -1.116 RESID 23 (A): HA 3.924 3.924 4.538 -0.614 RESID 23 (A): C 177.520 177.520 178.409 -0.889 RESID 23 (A): CA 54.781 54.781 53.092 1.689 RESID 23 (A): CB 18.548 18.548 19.394 -0.846 RESID 23 (A): H 7.232 7.232 7.027 0.205 RESID 24 (D): N 115.176 115.176 118.589 -3.413 RESID 24 (D): HA 5.186 5.186 5.051 0.135 RESID 24 (D): C 176.860 176.860 176.307 0.553 RESID 24 (D): CA 49.620 49.620 51.922 -2.302 RESID 24 (D): CB 41.487 41.487 41.806 -0.319 RESID 24 (D): H 7.718 7.718 7.545 0.173 RESID 25 (P): HA 4.299 4.299 4.372 -0.073 RESID 25 (P): C 177.445 177.445 177.693 -0.248 RESID 25 (P): CA 64.481 64.481 65.018 -0.537 RESID 25 (P): CB 31.896 31.896 32.069 -0.173 RESID 26 (A): N 120.150 120.150 120.045 0.105 RESID 26 (A): HA 4.305 4.305 4.287 0.018 RESID 26 (A): C 179.061 179.061 178.290 0.771 RESID 26 (A): CA 53.847 53.847 53.884 -0.037 RESID 26 (A): CB 18.252 18.252 18.100 0.152 RESID 26 (A): H 8.158 8.158 8.070 0.088 RESID 27 (Q): N 117.617 117.617 116.583 1.034 RESID 27 (Q): HA 4.695 4.695 4.305 0.390 RESID 27 (Q): C 175.309 175.309 176.292 -0.983 RESID 27 (Q): CA 54.258 54.258 55.445 -1.187 RESID 27 (Q): CB 28.732 28.732 28.416 0.316 RESID 27 (Q): H 7.732 7.732 7.535 0.197 RESID 28 (A): N 122.069 122.069 122.534 -0.465 RESID 28 (A): HA 4.381 4.381 4.304 0.077 RESID 28 (A): C 176.358 176.358 177.495 -1.137 RESID 28 (A): CA 55.582 55.582 54.440 1.142 RESID 28 (A): CB 20.921 20.921 19.353 1.568 RESID 28 (A): H 6.996 6.996 7.303 -0.307 RESID 29 (V): N 114.478 114.478 117.540 -3.062 RESID 29 (V): HA 4.707 4.707 4.616 0.091 RESID 29 (V): C 176.252 176.252 175.268 0.984 RESID 29 (V): CA 61.989 61.989 60.986 1.004 RESID 29 (V): CB 31.600 31.600 33.062 -1.462 RESID 29 (V): H 7.868 7.868 7.917 -0.049 RESID 30 (V): N 129.718 129.718 127.541 2.177 RESID 30 (V): HA 4.387 4.387 4.439 -0.052 RESID 30 (V): C 175.107 175.107 174.913 0.194 RESID 30 (V): CA 60.743 60.743 60.246 0.497 RESID 30 (V): CB 35.258 35.258 35.768 -0.510 RESID 30 (V): H 9.556 9.556 8.309 1.247 RESID 31 (Q): N 129.372 129.372 124.615 4.757 RESID 31 (Q): HA 4.141 4.141 4.322 -0.181 RESID 31 (Q): C 176.413 176.413 175.746 0.667 RESID 31 (Q): CA 57.050 57.050 57.335 -0.285 RESID 31 (Q): CB 27.051 27.051 28.616 -1.565 RESID 31 (Q): H 9.153 9.153 8.746 0.407 RESID 32 (T): N 119.775 119.775 119.487 0.288 RESID 32 (T): HA 4.392 4.392 4.486 -0.094 RESID 32 (T): C 174.102 174.102 174.241 -0.139 RESID 32 (T): CA 61.678 61.678 61.732 -0.054 RESID 32 (T): CB 68.775 68.775 69.982 -1.207 RESID 32 (T): H 8.266 8.266 8.058 0.208 RESID 33 (G): N 111.761 111.761 109.500 2.261 RESID 33 (G): C 170.586 170.586 172.820 -2.234 RESID 33 (G): CA 45.082 45.082 43.372 1.710 RESID 33 (G): H 7.997 7.997 7.379 0.618 RESID 34 (P): C 176.674 176.674 176.186 0.488 RESID 34 (P): CA 64.881 64.881 63.944 0.937 RESID 34 (P): CB 31.361 31.361 32.317 -0.956 RESID 35 (N): N 117.681 117.681 114.269 3.412 RESID 35 (N): HA 4.854 4.854 4.732 0.122 RESID 35 (N): C 173.262 173.262 172.839 0.423 RESID 35 (N): CA 52.123 52.123 52.771 -0.648 RESID 35 (N): CB 39.756 39.756 39.120 0.636 RESID 35 (N): H 8.649 8.649 8.345 0.304 RESID 36 (Q): N 119.276 119.276 116.471 2.805 RESID 36 (Q): HA 5.567 5.567 5.230 0.337 RESID 36 (Q): C 173.292 173.292 173.190 0.102 RESID 36 (Q): CA 54.603 54.603 54.033 0.570 RESID 36 (Q): CB 33.874 33.874 32.886 0.988 RESID 36 (Q): H 6.953 6.953 6.877 0.076 RESID 37 (Y): N 125.339 125.339 117.744 7.595 RESID 37 (Y): HA 5.064 5.064 5.009 0.055 RESID 37 (Y): C 174.321 174.321 175.148 -0.827 RESID 37 (Y): CA 56.472 56.472 56.551 -0.079 RESID 37 (Y): CB 40.696 40.696 42.213 -1.517 RESID 37 (Y): H 8.898 8.898 8.420 0.478 RESID 38 (T): N 121.935 121.935 120.456 1.479 RESID 38 (T): HA 5.098 5.098 4.359 0.739 RESID 38 (T): C 172.253 172.253 174.140 -1.887 RESID 38 (T): CA 61.589 61.589 62.408 -0.819 RESID 38 (T): CB 69.764 69.764 68.279 1.485 RESID 38 (T): H 9.592 9.592 8.780 0.812 RESID 39 (V): N 126.189 126.189 127.037 -0.848 RESID 39 (V): HA 5.101 5.101 4.032 1.069 RESID 39 (V): C 174.612 174.612 174.175 0.437 RESID 39 (V): CA 59.631 59.631 61.724 -2.093 RESID 39 (V): CB 34.071 34.071 32.872 1.199 RESID 39 (V): H 8.710 8.710 7.568 1.142 RESID 40 (Y): N 130.243 130.243 124.337 5.906 RESID 40 (Y): HA 4.641 4.641 5.073 -0.432 RESID 40 (Y): C 174.840 174.840 175.756 -0.916 RESID 40 (Y): CA 58.652 58.652 56.728 1.924 RESID 40 (Y): CB 36.840 36.840 40.150 -3.310 RESID 40 (Y): H 9.139 9.139 8.238 0.901 RESID 41 (V): N 124.415 124.415 118.946 5.469 RESID 41 (V): HA 5.340 5.340 4.908 0.432 RESID 41 (V): C 175.680 175.680 174.251 1.429 RESID 41 (V): CA 60.254 60.254 60.671 -0.417 RESID 41 (V): CB 34.862 34.862 35.806 -0.944 RESID 41 (V): H 8.686 8.686 9.230 -0.544 RESID 42 (L): N 129.148 129.148 126.707 2.441 RESID 42 (L): HA 5.146 5.146 5.120 0.026 RESID 42 (L): C 175.161 175.161 175.859 -0.698 RESID 42 (L): CA 52.779 52.779 54.402 -1.623 RESID 42 (L): CB 45.639 45.639 46.213 -0.574 RESID 42 (L): H 9.694 9.694 8.544 1.150 RESID 43 (A): N 130.434 130.434 129.190 1.244 RESID 43 (A): HA 4.722 4.722 4.806 -0.084 RESID 43 (A): C 173.292 173.292 175.581 -2.289 RESID 43 (A): CA 50.154 50.154 51.864 -1.710 RESID 43 (A): CB 20.130 20.130 20.795 -0.665 RESID 43 (A): H 8.679 8.679 8.268 0.411 RESID 44 (F): N 118.472 118.472 118.587 -0.115 RESID 44 (F): HA 5.209 5.209 4.815 0.394 RESID 44 (F): C 172.698 172.698 174.814 -2.116 RESID 44 (F): CA 54.125 54.125 55.812 -1.688 RESID 44 (F): CB 42.673 42.673 41.221 1.452 RESID 44 (F): H 7.756 7.756 7.776 -0.020 RESID 45 (A): N 122.901 122.901 123.508 -0.607 RESID 45 (A): HA 3.413 3.413 4.274 -0.861 RESID 45 (A): C 177.267 177.267 177.138 0.129 RESID 45 (A): CA 46.283 46.283 52.772 -6.489 RESID 45 (A): CB 15.780 15.780 18.601 -2.821 RESID 45 (A): H 9.739 9.739 8.695 1.044 RESID 46 (F): N 128.515 128.515 118.790 9.725 RESID 46 (F): HA 5.220 5.220 4.713 0.507 RESID 46 (F): C 173.387 173.387 175.161 -1.774 RESID 46 (F): CA 60.031 60.031 56.860 3.171 RESID 46 (F): CB 40.399 40.399 38.850 1.549 RESID 46 (F): H 7.994 7.994 8.245 -0.251 RESID 47 (G): N 113.741 113.741 106.951 6.790 RESID 47 (G): C 167.774 167.774 171.462 -3.688 RESID 47 (G): CA 45.235 45.235 44.820 0.415 RESID 47 (G): H 7.796 7.796 7.408 0.388 RESID 48 (Y): N 119.637 119.637 115.863 3.774 RESID 48 (Y): HA 5.338 5.338 4.738 0.600 RESID 48 (Y): C 175.042 175.042 173.658 1.384 RESID 48 (Y): CA 56.294 56.294 56.946 -0.652 RESID 48 (Y): CB 41.962 41.962 40.228 1.734 RESID 48 (Y): H 8.370 8.370 7.683 0.687 RESID 49 (Q): N 121.776 121.776 120.965 0.811 RESID 49 (Q): HA 4.817 4.817 4.854 -0.037 RESID 49 (Q): CA 52.334 52.334 54.017 -1.683 RESID 49 (Q): CB 33.874 33.874 29.273 4.601 RESID 49 (Q): H 9.163 9.163 7.975 1.188 RESID 50 (P): HA 4.742 4.742 4.700 0.042 RESID 50 (P): C 174.271 174.271 176.071 -1.800 RESID 50 (P): CA 62.790 62.790 62.809 -0.019 RESID 50 (P): CB 34.665 34.665 32.442 2.223 RESID 51 (N): N 113.755 113.755 116.922 -3.167 RESID 51 (N): HA 5.080 5.080 4.995 0.085 RESID 51 (N): CA 50.999 50.999 51.813 -0.814 RESID 51 (N): CB 40.696 40.696 38.858 1.838 RESID 51 (N): H 8.229 8.229 8.438 -0.209 RESID 52 (P): HA 5.271 5.271 4.433 0.838 RESID 52 (P): C 176.525 176.525 176.775 -0.250 RESID 52 (P): CA 63.591 63.591 63.031 0.560 RESID 52 (P): CB 34.907 34.907 31.720 3.187 RESID 53 (I): N 120.452 120.452 119.416 1.036 RESID 53 (I): HA 4.066 4.066 3.881 0.185 RESID 53 (I): C 174.236 174.236 175.624 -1.388 RESID 53 (I): CA 61.500 61.500 62.752 -1.252 RESID 53 (I): CB 39.905 39.905 38.350 1.555 RESID 53 (I): H 8.321 8.321 7.627 0.694 RESID 54 (E): N 129.279 129.279 125.549 3.730 RESID 54 (E): HA 5.467 5.467 5.074 0.393 RESID 54 (E): C 175.598 175.598 174.819 0.779 RESID 54 (E): CA 55.004 55.004 54.759 0.245 RESID 54 (E): CB 30.907 30.907 34.112 -3.205 RESID 54 (E): H 8.458 8.458 8.152 0.306 RESID 55 (V): N 115.767 115.767 120.277 -4.510 RESID 55 (V): HA 4.656 4.656 4.527 0.129 RESID 55 (V): C 172.453 172.453 173.281 -0.828 RESID 55 (V): CA 56.739 56.739 59.028 -2.289 RESID 55 (V): CB 33.972 33.972 34.684 -0.712 RESID 55 (V): H 8.492 8.492 8.209 0.283 RESID 56 (P): HA 4.667 4.667 4.789 -0.122 RESID 56 (P): C 177.445 177.445 176.954 0.491 RESID 56 (P): CA 61.678 61.678 62.432 -0.754 RESID 56 (P): CB 31.995 31.995 31.678 0.317 RESID 57 (Q): N 122.020 122.020 124.901 -2.881 RESID 57 (Q): HA 3.890 3.890 4.083 -0.193 RESID 57 (Q): C 176.735 176.735 176.786 -0.051 RESID 57 (Q): CA 56.872 56.872 56.213 0.659 RESID 57 (Q): CB 27.842 27.842 28.721 -0.879 RESID 57 (Q): H 8.466 8.466 8.030 0.436 RESID 58 (G): N 112.805 112.805 109.413 3.392 RESID 58 (G): C 172.686 172.686 173.361 -0.675 RESID 58 (G): CA 46.372 46.372 44.913 1.459 RESID 58 (G): H 8.713 8.713 8.417 0.296 RESID 59 (A): N 122.839 122.839 122.044 0.795 RESID 59 (A): HA 4.551 4.551 4.955 -0.404 RESID 59 (A): C 176.659 176.659 175.310 1.349 RESID 59 (A): CA 50.732 50.732 50.695 0.037 RESID 59 (A): CB 20.724 20.724 21.988 -1.264 RESID 59 (A): H 6.982 6.982 7.335 -0.353 RESID 60 (E): N 123.390 123.390 119.208 4.182 RESID 60 (E): HA 4.307 4.307 4.364 -0.057 RESID 60 (E): C 173.876 173.876 175.688 -1.812 RESID 60 (E): CA 56.828 56.828 56.877 -0.049 RESID 60 (E): CB 30.314 30.314 30.802 -0.488 RESID 60 (E): H 8.260 8.260 8.504 -0.244 RESID 61 (I): N 130.883 130.883 122.527 8.356 RESID 61 (I): HA 4.822 4.822 4.421 0.401 RESID 61 (I): C 175.267 175.267 175.497 -0.230 RESID 61 (I): CA 57.423 57.423 58.772 -1.349 RESID 61 (I): CB 35.752 35.752 38.925 -3.173 RESID 61 (I): H 9.103 9.103 8.463 0.640 RESID 62 (V): N 127.879 127.879 122.317 5.562 RESID 62 (V): HA 4.348 4.348 5.022 -0.674 RESID 62 (V): C 175.598 175.598 175.668 -0.070 RESID 62 (V): CA 60.743 60.743 60.057 0.686 RESID 62 (V): CB 31.204 31.204 31.219 -0.015 RESID 62 (V): H 8.992 8.992 8.138 0.854 RESID 63 (F): N 125.354 125.354 128.871 -3.517 RESID 63 (F): HA 4.993 4.993 4.429 0.564 RESID 63 (F): C 175.507 175.507 175.190 0.317 RESID 63 (F): CA 57.807 57.807 59.558 -1.751 RESID 63 (F): CB 39.608 39.608 39.896 -0.288 RESID 63 (F): H 9.521 9.521 8.517 1.004 RESID 64 (K): N 123.471 123.471 121.979 1.492 RESID 64 (K): HA 5.093 5.093 5.086 0.007 RESID 64 (K): C 175.877 175.877 175.624 0.253 RESID 64 (K): CA 54.381 54.381 55.401 -1.020 RESID 64 (K): CB 33.069 33.069 33.832 -0.763 RESID 64 (K): H 8.977 8.977 8.411 0.566 RESID 65 (I): N 125.792 125.792 125.795 -0.003 RESID 65 (I): HA 5.803 5.803 5.289 0.514 RESID 65 (I): C 175.724 175.724 175.310 0.414 RESID 65 (I): CA 59.764 59.764 60.086 -0.322 RESID 65 (I): CB 41.388 41.388 40.309 1.079 RESID 65 (I): H 9.390 9.390 8.178 1.212 RESID 66 (T): N 119.455 119.455 116.973 2.482 RESID 66 (T): HA 4.583 4.583 4.721 -0.138 RESID 66 (T): C 170.978 170.978 172.374 -1.396 RESID 66 (T): CA 61.233 61.233 61.503 -0.270 RESID 66 (T): CB 70.456 70.456 69.579 0.877 RESID 66 (T): H 8.176 8.176 8.038 0.138 RESID 67 (S): N 115.523 115.523 121.713 -6.190 RESID 67 (S): HA 6.316 6.316 5.117 1.199 RESID 67 (S): C 174.516 174.516 172.727 1.789 RESID 67 (S): CA 51.222 51.222 55.210 -3.988 RESID 67 (S): CB 66.501 66.501 65.561 0.940 RESID 67 (S): H 7.190 7.190 8.598 -1.408 RESID 68 (P): HA 4.828 4.828 4.249 0.579 RESID 68 (P): C 174.360 174.360 175.796 -1.436 RESID 68 (P): CA 62.568 62.568 64.622 -2.054 RESID 68 (P): CB 32.489 32.489 31.936 0.553 RESID 69 (D): N 120.505 120.505 116.932 3.573 RESID 69 (D): HA 4.748 4.748 4.841 -0.093 RESID 69 (D): C 173.775 173.775 174.500 -0.725 RESID 69 (D): CA 55.449 55.449 53.714 1.735 RESID 69 (D): CB 41.981 41.981 42.313 -0.332 RESID 69 (D): H 8.594 8.594 8.248 0.345 RESID 70 (V): N 120.074 120.074 115.618 4.456 RESID 70 (V): HA 4.574 4.574 4.439 0.135 RESID 70 (V): C 174.866 174.866 174.334 0.532 RESID 70 (V): CA 59.231 59.231 60.026 -0.795 RESID 70 (V): CB 35.060 35.060 34.062 0.998 RESID 70 (V): H 10.855 10.855 7.491 3.364 RESID 71 (I): N 121.272 121.272 123.738 -2.466 RESID 71 (I): HA 4.438 4.438 4.068 0.370 RESID 71 (I): CA 62.434 62.434 62.100 0.334 RESID 71 (I): CB 38.521 38.521 38.361 0.160 RESID 71 (I): H 7.670 7.670 9.035 -1.365 RESID 73 (G): C 172.580 172.580 172.648 -0.068 RESID 73 (G): CA 44.414 44.414 44.547 -0.133 RESID 74 (F): N 123.714 123.714 120.544 3.170 RESID 74 (F): HA 4.285 4.285 5.041 -0.756 RESID 74 (F): C 171.502 171.502 173.445 -1.943 RESID 74 (F): CA 58.697 58.697 54.563 4.134 RESID 74 (F): CB 40.795 40.795 41.357 -0.562 RESID 74 (F): H 8.712 8.712 7.241 1.471 RESID 75 (H): N 124.835 124.835 122.078 2.757 RESID 75 (H): HA 5.458 5.458 4.760 0.698 RESID 75 (H): C 172.817 172.817 173.657 -0.840 RESID 75 (H): CA 52.423 52.423 55.519 -3.096 RESID 75 (H): CB 29.523 29.523 32.188 -2.665 RESID 75 (H): H 7.786 7.786 8.861 -1.075 RESID 76 (V): N 124.569 124.569 124.837 -0.268 RESID 76 (V): HA 4.293 4.293 3.949 0.344 RESID 76 (V): C 175.843 175.843 173.994 1.849 RESID 76 (V): CA 60.699 60.699 59.934 0.765 RESID 76 (V): CB 30.368 30.368 35.087 -4.719 RESID 76 (V): H 6.558 6.558 7.966 -1.408 RESID 77 (E): N 132.091 132.091 127.303 4.788 RESID 77 (E): HA 3.889 3.889 4.003 -0.115 RESID 77 (E): C 176.941 176.941 177.615 -0.674 RESID 77 (E): CA 58.697 58.697 57.693 1.004 RESID 77 (E): CB 30.215 30.215 30.071 0.144 RESID 77 (E): H 8.977 8.977 8.414 0.563 RESID 78 (G): N 111.143 111.143 106.287 4.856 RESID 78 (G): C 174.152 174.152 174.109 0.043 RESID 78 (G): CA 45.260 45.260 45.982 -0.722 RESID 78 (G): H 8.052 8.052 8.733 -0.681 RESID 79 (T): N 109.705 109.705 116.201 -6.496 RESID 79 (T): HA 4.949 4.949 4.475 0.474 RESID 79 (T): C 173.397 173.397 172.912 0.485 RESID 79 (T): CA 60.076 60.076 60.263 -0.187 RESID 79 (T): CB 72.829 72.829 71.037 1.792 RESID 79 (T): H 7.810 7.810 7.710 0.100 RESID 80 (N): N 116.427 116.427 120.368 -3.941 RESID 80 (N): HA 4.920 4.920 4.735 0.185 RESID 80 (N): C 175.665 175.665 174.196 1.469 RESID 80 (N): CA 52.023 52.023 52.847 -0.824 RESID 80 (N): CB 37.532 37.532 37.638 -0.105 RESID 80 (N): H 7.856 7.856 8.560 -0.704 RESID 81 (I): N 121.552 121.552 123.050 -1.498 RESID 81 (I): HA 3.797 3.797 4.275 -0.478 RESID 81 (I): C 176.564 176.564 174.670 1.894 RESID 81 (I): CA 62.523 62.523 61.047 1.476 RESID 81 (I): CB 38.101 38.101 39.066 -0.965 RESID 81 (I): H 8.493 8.493 7.490 1.003 RESID 82 (N): N 131.507 131.507 127.883 3.624 RESID 82 (N): HA 5.151 5.151 5.023 0.128 RESID 82 (N): C 173.025 173.025 174.126 -1.101 RESID 82 (N): CA 54.267 54.267 51.828 2.439 RESID 82 (N): CB 39.806 39.806 39.585 0.221 RESID 82 (N): H 8.911 8.911 8.639 0.272 RESID 83 (V): N 120.866 120.866 118.451 2.415 RESID 83 (V): HA 4.665 4.665 4.415 0.250 RESID 83 (V): C 173.954 173.954 174.525 -0.571 RESID 83 (V): CA 60.120 60.120 61.078 -0.958 RESID 83 (V): CB 35.653 35.653 32.752 2.901 RESID 83 (V): H 8.356 8.356 8.164 0.192 RESID 84 (E): N 125.997 125.997 124.845 1.152 RESID 84 (E): HA 4.587 4.587 4.491 0.096 RESID 84 (E): C 174.600 174.600 173.930 0.670 RESID 84 (E): CA 56.027 56.027 55.699 0.328 RESID 84 (E): CB 30.809 30.809 31.544 -0.735 RESID 84 (E): H 8.534 8.534 8.380 0.154 RESID 85 (V): N 125.888 125.888 121.869 4.019 RESID 85 (V): HA 4.049 4.049 4.266 -0.217 RESID 85 (V): C 173.256 173.256 174.793 -1.537 RESID 85 (V): CA 61.517 61.517 60.889 0.628 RESID 85 (V): CB 32.786 32.786 35.061 -2.275 RESID 85 (V): H 8.782 8.782 7.589 1.193 RESID 86 (L): N 128.745 128.745 126.296 2.449 RESID 86 (L): HA 4.801 4.801 4.285 0.516 RESID 86 (L): CA 51.934 51.934 54.578 -2.644 RESID 86 (L): CB 42.410 42.410 41.380 1.030 RESID 86 (L): H 9.131 9.131 8.541 0.590 RESID 87 (P): HA 4.664 4.664 4.295 0.368 RESID 87 (P): C 178.454 178.454 176.976 1.478 RESID 87 (P): CA 62.612 62.612 63.078 -0.466 RESID 87 (P): CB 31.205 31.205 32.285 -1.080 RESID 88 (G): N 112.804 112.804 108.524 4.280 RESID 88 (G): C 173.451 173.451 173.162 0.289 RESID 88 (G): CA 45.082 45.082 45.131 -0.049 RESID 88 (G): H 9.103 9.103 8.468 0.635 RESID 89 (E): N 118.355 118.355 116.451 1.904 RESID 89 (E): HA 5.100 5.100 4.663 0.437 RESID 89 (E): C 176.719 176.719 174.452 2.267 RESID 89 (E): CA 54.247 54.247 54.388 -0.141 RESID 89 (E): CB 32.863 32.863 33.213 -0.350 RESID 89 (E): H 7.764 7.764 7.457 0.307 RESID 90 (V): N 127.142 127.142 120.269 6.873 RESID 90 (V): HA 4.500 4.500 4.867 -0.367 RESID 90 (V): C 176.838 176.838 175.590 1.248 RESID 90 (V): CA 61.856 61.856 60.750 1.106 RESID 90 (V): CB 33.138 33.138 33.905 -0.767 RESID 90 (V): H 8.830 8.830 8.607 0.223 RESID 91 (S): N 127.859 127.859 122.608 5.251 RESID 91 (S): HA 4.924 4.924 4.789 0.135 RESID 91 (S): C 173.015 173.015 174.022 -1.007 RESID 91 (S): CA 58.118 58.118 56.748 1.370 RESID 91 (S): CB 63.931 63.931 64.237 -0.306 RESID 91 (S): H 9.710 9.710 8.467 1.243 RESID 92 (T): N 122.627 122.627 124.443 -1.816 RESID 92 (T): HA 5.682 5.682 5.186 0.496 RESID 92 (T): C 174.480 174.480 173.911 0.569 RESID 92 (T): CA 61.856 61.856 62.058 -0.202 RESID 92 (T): CB 70.160 70.160 69.704 0.456 RESID 92 (T): H 8.864 8.864 8.593 0.271 RESID 93 (V): N 126.698 126.698 125.068 1.630 RESID 93 (V): HA 4.507 4.507 4.514 -0.007 RESID 93 (V): C 173.002 173.002 173.954 -0.952 RESID 93 (V): CA 60.654 60.654 60.219 0.435 RESID 93 (V): CB 35.653 35.653 35.050 0.603 RESID 93 (V): H 8.806 8.806 8.212 0.594 RESID 94 (R): N 126.396 126.396 128.169 -1.773 RESID 94 (R): HA 5.890 5.890 5.297 0.593 RESID 94 (R): C 175.885 175.885 175.506 0.379 RESID 94 (R): CA 54.381 54.381 54.894 -0.513 RESID 94 (R): CB 32.588 32.588 30.185 2.403 RESID 94 (R): H 8.630 8.630 8.617 0.013 RESID 95 (Y): N 126.390 126.390 127.000 -0.610 RESID 95 (Y): HA 4.320 4.320 4.676 -0.356 RESID 95 (Y): C 172.683 172.683 173.841 -1.158 RESID 95 (Y): CA 59.586 59.586 57.829 1.757 RESID 95 (Y): CB 44.453 44.453 40.674 3.779 RESID 95 (Y): H 9.623 9.623 8.233 1.390 RESID 96 (T): N 121.396 121.396 122.676 -1.280 RESID 96 (T): HA 4.684 4.684 4.657 0.027 RESID 96 (T): C 172.729 172.729 173.052 -0.323 RESID 96 (T): CA 61.322 61.322 60.817 0.505 RESID 96 (T): CB 70.160 70.160 70.405 -0.245 RESID 96 (T): H 6.742 6.742 7.831 -1.089 RESID 97 (F): N 126.539 126.539 126.300 0.239 RESID 97 (F): HA 4.453 4.453 4.618 -0.165 RESID 97 (F): C 176.075 176.075 175.911 0.164 RESID 97 (F): CA 58.207 58.207 56.556 1.651 RESID 97 (F): CB 39.908 39.908 41.216 -1.308 RESID 97 (F): H 8.933 8.933 8.791 0.142 RESID 98 (K): N 123.417 123.417 118.688 4.729 RESID 98 (K): HA 4.393 4.393 4.466 -0.073 RESID 98 (K): C 175.939 175.939 175.849 0.090 RESID 98 (K): CA 56.783 56.783 56.331 0.452 RESID 98 (K): CB 32.984 32.984 33.862 -0.878 RESID 98 (K): H 8.604 8.604 8.829 -0.225 RESID 99 (R): N 118.424 118.424 119.625 -1.201 RESID 99 (R): HA 5.020 5.020 4.558 0.462 RESID 99 (R): C 174.332 174.332 173.157 1.175 RESID 99 (R): CA 52.601 52.601 53.770 -1.169 RESID 99 (R): CB 31.600 31.600 31.667 -0.067 RESID 99 (R): H 7.801 7.801 7.542 0.259 RESID 100 (P): HA 4.383 4.383 4.365 0.018 RESID 100 (P): C 175.190 175.190 176.303 -1.113 RESID 100 (P): CA 62.568 62.568 62.483 0.084 RESID 100 (P): CB 32.588 32.588 32.172 0.416 RESID 101 (G): N 108.626 108.626 107.463 1.163 RESID 101 (G): C 171.375 171.375 172.205 -0.830 RESID 101 (G): CA 44.103 44.103 44.951 -0.848 RESID 101 (G): H 8.685 8.685 7.749 0.936 RESID 102 (E): N 119.327 119.327 122.321 -2.994 RESID 102 (E): HA 5.151 5.151 4.866 0.285 RESID 102 (E): C 176.066 176.066 175.170 0.896 RESID 102 (E): CA 55.404 55.404 55.043 0.361 RESID 102 (E): CB 31.204 31.204 31.205 -0.001 RESID 102 (E): H 8.144 8.144 8.392 -0.248 RESID 103 (Y): N 125.807 125.807 120.854 4.953 RESID 103 (Y): HA 4.646 4.646 4.928 -0.282 RESID 103 (Y): C 174.711 174.711 173.539 1.172 RESID 103 (Y): CA 56.338 56.338 56.829 -0.491 RESID 103 (Y): CB 40.189 40.189 40.928 -0.739 RESID 103 (Y): H 9.687 9.687 8.615 1.072 RESID 104 (R): N 124.463 124.463 120.543 3.920 RESID 104 (R): HA 4.627 4.627 4.871 -0.244 RESID 104 (R): C 174.570 174.570 174.496 0.074 RESID 104 (R): CA 56.765 56.765 54.832 1.933 RESID 104 (R): CB 31.698 31.698 32.892 -1.194 RESID 104 (R): H 8.902 8.902 8.347 0.555 RESID 105 (I): N 124.589 124.589 118.364 6.225 RESID 105 (I): HA 4.369 4.369 3.715 0.654 RESID 105 (I): C 175.576 175.576 175.146 0.430 RESID 105 (I): CA 59.935 59.935 60.845 -0.910 RESID 105 (I): CB 39.811 39.811 37.568 2.243 RESID 105 (I): H 8.289 8.289 8.380 -0.091 RESID 106 (I): N 121.777 121.777 123.754 -1.977 RESID 106 (I): HA 5.038 5.038 4.588 0.450 RESID 106 (I): CA 59.223 59.223 60.048 -0.826 RESID 106 (I): CB 42.475 42.475 40.420 2.055 RESID 106 (I): H 8.765 8.765 8.779 -0.014 RESID 109 (Q): HA 4.122 4.122 3.863 0.259 RESID 109 (Q): C 175.724 175.724 176.152 -0.428 RESID 109 (Q): CA 56.472 56.472 57.134 -0.662 RESID 109 (Q): CB 29.128 29.128 28.311 0.817 RESID 110 (Y): N 120.856 120.856 124.041 -3.185 RESID 110 (Y): HA 4.489 4.489 4.429 0.060 RESID 110 (Y): CA 57.985 57.985 57.248 0.737 RESID 110 (Y): CB 37.927 37.927 37.261 0.666 RESID 110 (Y): H 8.191 8.191 8.717 -0.526 RESID 111 (C): N 120.561 120.561 118.869 1.692 RESID 111 (C): HA 4.383 4.383 4.017 0.366 RESID 111 (C): C 174.692 174.692 173.871 0.821 RESID 111 (C): CA 58.617 58.617 59.760 -1.143 RESID 111 (C): CB 27.976 27.976 25.157 2.819 RESID 111 (C): H 8.166 8.166 8.624 -0.458 RESID 112 (G): N 111.467 111.467 106.573 4.894 RESID 112 (G): C 173.900 173.900 173.652 0.248 RESID 112 (G): CA 45.145 45.145 44.315 0.830 RESID 112 (G): H 8.239 8.239 7.547 0.692 RESID 113 (L): N 122.150 122.150 120.675 1.475 RESID 113 (L): HA 4.324 4.324 3.946 0.378 RESID 113 (L): C 178.068 178.068 178.571 -0.503 RESID 113 (L): CA 55.718 55.718 56.309 -0.591 RESID 113 (L): CB 42.079 42.079 41.288 0.790 RESID 113 (L): H 8.179 8.179 8.548 -0.369 RESID 114 (G): N 109.278 109.278 109.285 -0.007 RESID 114 (G): C 174.142 174.142 173.907 0.235 RESID 114 (G): CA 45.349 45.349 45.755 -0.406 RESID 114 (G): H 8.393 8.393 7.882 0.511 RESID 117 (N): N 120.387 120.387 116.826 3.561 RESID 117 (N): HA 4.678 4.678 4.342 0.336 RESID 117 (N): C 174.422 174.422 174.964 -0.542 RESID 117 (N): CA 53.179 53.179 53.782 -0.603 RESID 117 (N): CB 39.015 39.015 38.633 0.383 RESID 117 (N): H 8.522 8.522 8.533 -0.011 RESID 118 (M): N 120.526 120.526 122.171 -1.645 RESID 118 (M): C 173.321 173.321 175.484 -2.163 RESID 118 (M): CA 55.360 55.360 56.054 -0.694 RESID 118 (M): CB 34.467 34.467 33.168 1.299 RESID 118 (M): H 7.981 7.981 8.220 -0.239 RESID 119 (F): N 119.704 119.704 113.806 5.898 RESID 119 (F): HA 5.822 5.822 5.200 0.622 RESID 119 (F): C 174.894 174.894 175.584 -0.690 RESID 119 (F): CA 56.116 56.116 55.212 0.904 RESID 119 (F): CB 42.377 42.377 40.721 1.656 RESID 119 (F): H 8.068 8.068 7.598 0.470 RESID 120 (G): N 109.869 109.869 107.612 2.257 RESID 120 (G): C 172.817 172.817 172.788 0.029 RESID 120 (G): CA 44.281 44.281 44.523 -0.242 RESID 120 (G): H 8.984 8.984 8.651 0.333 RESID 121 (T): N 115.820 115.820 116.929 -1.109 RESID 121 (T): HA 5.068 5.068 4.450 0.618 RESID 121 (T): C 173.062 173.062 174.134 -1.072 RESID 121 (T): CA 62.745 62.745 63.461 -0.716 RESID 121 (T): CB 72.533 72.533 69.779 2.754 RESID 121 (T): H 8.123 8.123 8.480 -0.357 RESID 122 (I): N 127.420 127.420 127.621 -0.201 RESID 122 (I): HA 4.835 4.835 4.183 0.652 RESID 122 (I): C 174.260 174.260 173.162 1.098 RESID 122 (I): CA 60.076 60.076 60.749 -0.673 RESID 122 (I): CB 40.399 40.399 41.787 -1.388 RESID 122 (I): H 9.152 9.152 8.779 0.373 RESID 123 (V): N 130.032 130.032 126.950 3.082 RESID 123 (V): HA 4.379 4.379 4.552 -0.173 RESID 123 (V): C 174.012 174.012 173.643 0.369 RESID 123 (V): CA 61.811 61.811 59.026 2.785 RESID 123 (V): CB 33.280 33.280 35.509 -2.229 RESID 123 (V): H 9.601 9.601 8.010 1.591 RESID 124 (V): N 128.765 128.765 128.008 0.757 RESID 124 (V): HA 4.699 4.699 4.464 0.235 RESID 124 (V): C 177.239 177.239 175.342 1.897 RESID 124 (V): CA 60.565 60.565 61.020 -0.455 RESID 124 (V): CB 31.303 31.303 32.898 -1.595 RESID 124 (V): H 9.056 9.056 7.967 1.089 RESID 125 (K): N 129.953 129.953 128.232 1.721 RESID 125 (K): HA 4.341 4.341 4.502 -0.161 RESID 125 (K): C 175.317 175.317 175.829 -0.512 RESID 125 (K): CA 55.449 55.449 54.465 0.984 RESID 125 (K): CB 33.577 33.577 32.641 0.936 RESID 125 (K): H 8.854 8.854 8.700 0.154 N HA C CA CB H RESID 3 (I): 1.799 -0.080 0.138 -0.249 0.948 0.260 RESID 4 (P): ----- -0.201 0.440 0.256 -0.485 ----- RESID 5 (A): 4.722 0.015 -1.011 0.234 -0.054 0.150 RESID 6 (G): 0.602 ----- -1.200 -1.129 ----- 0.092 RESID 7 (K): 2.912 -0.060 1.019 0.110 -0.844 0.196 RESID 8 (L): 6.715 0.195 1.834 -0.513 0.328 -0.075 RESID 9 (E): 3.827 -0.290 -0.695 0.986 -2.209 0.026 RESID 10 (R): -0.163 0.464 0.031 -0.562 0.842 -0.387 RESID 11 (V): 0.982 -0.081 -0.411 -0.111 -0.084 0.141 RESID 12 (D): 5.954 -0.118 ----- -1.248 -2.463 0.045 RESID 13 (P): ----- ----- 0.311 0.588 -0.303 ----- RESID 14 (T): -5.931 0.175 1.409 -1.157 0.488 0.179 RESID 15 (T): -0.944 0.288 2.955 -0.274 1.534 -0.395 RESID 16 (V): -0.988 0.343 0.399 -0.180 -0.739 -0.207 RESID 17 (R): -0.552 0.001 -2.296 -0.629 0.660 -0.021 RESID 18 (Q): -0.457 0.087 0.086 -0.058 1.417 -0.273 RESID 19 (E): -0.127 0.160 -0.104 -0.526 0.747 0.231 RESID 20 (G): 1.102 ----- 1.789 -0.268 ----- 0.825 RESID 21 (P): ----- -0.525 -0.252 0.066 -1.054 ----- RESID 22 (W): 1.862 -0.301 -1.785 2.422 0.545 0.686 RESID 23 (A): -1.116 -0.614 -0.889 1.689 -0.846 0.205 RESID 24 (D): -3.413 0.135 0.553 -2.302 -0.319 0.173 RESID 25 (P): ----- -0.073 -0.248 -0.537 -0.173 ----- RESID 26 (A): 0.105 0.018 0.771 -0.037 0.152 0.088 RESID 27 (Q): 1.034 0.390 -0.983 -1.187 0.316 0.197 RESID 28 (A): -0.465 0.077 -1.137 1.142 1.568 -0.307 RESID 29 (V): -3.062 0.091 0.984 1.004 -1.462 -0.049 RESID 30 (V): 2.177 -0.052 0.194 0.497 -0.510 1.247 RESID 31 (Q): 4.757 -0.181 0.667 -0.285 -1.565 0.407 RESID 32 (T): 0.288 -0.094 -0.139 -0.054 -1.207 0.208 RESID 33 (G): 2.261 ----- -2.234 1.710 ----- 0.618 RESID 34 (P): ----- ----- 0.488 0.937 -0.956 ----- RESID 35 (N): 3.412 0.122 0.423 -0.648 0.636 0.304 RESID 36 (Q): 2.805 0.337 0.102 0.570 0.988 0.076 RESID 37 (Y): 7.595 0.055 -0.827 -0.079 -1.517 0.478 RESID 38 (T): 1.479 0.739 -1.887 -0.819 1.485 0.812 RESID 39 (V): -0.848 1.069 0.437 -2.093 1.199 1.142 RESID 40 (Y): 5.906 -0.432 -0.916 1.924 -3.310 0.901 RESID 41 (V): 5.469 0.432 1.429 -0.417 -0.944 -0.544 RESID 42 (L): 2.441 0.026 -0.698 -1.623 -0.574 1.150 RESID 43 (A): 1.244 -0.084 -2.289 -1.710 -0.665 0.411 RESID 44 (F): -0.115 0.394 -2.116 -1.688 1.452 -0.020 RESID 45 (A): -0.607 -0.861 0.129 -6.489 -2.821 1.044 RESID 46 (F): 9.725 0.507 -1.774 3.171 1.549 -0.251 RESID 47 (G): 6.790 ----- -3.688 0.415 ----- 0.388 RESID 48 (Y): 3.774 0.600 1.384 -0.652 1.734 0.687 RESID 49 (Q): 0.811 -0.037 ----- -1.683 4.601 1.188 RESID 50 (P): ----- 0.042 -1.800 -0.019 2.223 ----- RESID 51 (N): -3.167 0.085 ----- -0.814 1.838 -0.209 RESID 52 (P): ----- 0.838 -0.250 0.560 3.187 ----- RESID 53 (I): 1.036 0.185 -1.388 -1.252 1.555 0.694 RESID 54 (E): 3.730 0.393 0.779 0.245 -3.205 0.306 RESID 55 (V): -4.510 0.129 -0.828 -2.289 -0.712 0.283 RESID 56 (P): ----- -0.122 0.491 -0.754 0.317 ----- RESID 57 (Q): -2.881 -0.193 -0.051 0.659 -0.879 0.436 RESID 58 (G): 3.392 ----- -0.675 1.459 ----- 0.296 RESID 59 (A): 0.795 -0.404 1.349 0.037 -1.264 -0.353 RESID 60 (E): 4.182 -0.057 -1.812 -0.049 -0.488 -0.244 RESID 61 (I): 8.356 0.401 -0.230 -1.349 -3.173 0.640 RESID 62 (V): 5.562 -0.674 -0.070 0.686 -0.015 0.854 RESID 63 (F): -3.517 0.564 0.317 -1.751 -0.288 1.004 RESID 64 (K): 1.492 0.007 0.253 -1.020 -0.763 0.566 RESID 65 (I): -0.003 0.514 0.414 -0.322 1.079 1.212 RESID 66 (T): 2.482 -0.138 -1.396 -0.270 0.877 0.138 RESID 67 (S): -6.190 1.199 1.789 -3.988 0.940 -1.408 RESID 68 (P): ----- 0.579 -1.436 -2.054 0.553 ----- RESID 69 (D): 3.573 -0.093 -0.725 1.735 -0.332 0.345 RESID 70 (V): 4.456 0.135 0.532 -0.795 0.998 3.364 RESID 71 (I): -2.466 0.370 ----- 0.334 0.160 -1.365 RESID 73 (G): ----- ----- -0.068 -0.133 ----- ----- RESID 74 (F): 3.170 -0.756 -1.943 4.134 -0.562 1.471 RESID 75 (H): 2.757 0.698 -0.840 -3.096 -2.665 -1.075 RESID 76 (V): -0.268 0.344 1.849 0.765 -4.719 -1.408 RESID 77 (E): 4.788 -0.115 -0.674 1.004 0.144 0.563 RESID 78 (G): 4.856 ----- 0.043 -0.722 ----- -0.681 RESID 79 (T): -6.496 0.474 0.485 -0.187 1.792 0.100 RESID 80 (N): -3.941 0.185 1.469 -0.824 -0.105 -0.704 RESID 81 (I): -1.498 -0.478 1.894 1.476 -0.965 1.003 RESID 82 (N): 3.624 0.128 -1.101 2.439 0.221 0.272 RESID 83 (V): 2.415 0.250 -0.571 -0.958 2.901 0.192 RESID 84 (E): 1.152 0.096 0.670 0.328 -0.735 0.154 RESID 85 (V): 4.019 -0.217 -1.537 0.628 -2.275 1.193 RESID 86 (L): 2.449 0.516 ----- -2.644 1.030 0.590 RESID 87 (P): ----- 0.368 1.478 -0.466 -1.080 ----- RESID 88 (G): 4.280 ----- 0.289 -0.049 ----- 0.635 RESID 89 (E): 1.904 0.437 2.267 -0.141 -0.350 0.307 RESID 90 (V): 6.873 -0.367 1.248 1.106 -0.767 0.223 RESID 91 (S): 5.251 0.135 -1.007 1.370 -0.306 1.243 RESID 92 (T): -1.816 0.496 0.569 -0.202 0.456 0.271 RESID 93 (V): 1.630 -0.007 -0.952 0.435 0.603 0.594 RESID 94 (R): -1.773 0.593 0.379 -0.513 2.403 0.013 RESID 95 (Y): -0.610 -0.356 -1.158 1.757 3.779 1.390 RESID 96 (T): -1.280 0.027 -0.323 0.505 -0.245 -1.089 RESID 97 (F): 0.239 -0.165 0.164 1.651 -1.308 0.142 RESID 98 (K): 4.729 -0.073 0.090 0.452 -0.878 -0.225 RESID 99 (R): -1.201 0.462 1.175 -1.169 -0.067 0.259 RESID 100 (P): ----- 0.018 -1.113 0.084 0.416 ----- RESID 101 (G): 1.163 ----- -0.830 -0.848 ----- 0.936 RESID 102 (E): -2.994 0.285 0.896 0.361 -0.001 -0.248 RESID 103 (Y): 4.953 -0.282 1.172 -0.491 -0.739 1.072 RESID 104 (R): 3.920 -0.244 0.074 1.933 -1.194 0.555 RESID 105 (I): 6.225 0.654 0.430 -0.910 2.243 -0.091 RESID 106 (I): -1.977 0.450 ----- -0.826 2.055 -0.014 RESID 109 (Q): ----- 0.259 -0.428 -0.662 0.817 ----- RESID 110 (Y): -3.185 0.060 ----- 0.737 0.666 -0.526 RESID 111 (C): 1.692 0.366 0.821 -1.143 2.819 -0.458 RESID 112 (G): 4.894 ----- 0.248 0.830 ----- 0.692 RESID 113 (L): 1.475 0.378 -0.503 -0.591 0.790 -0.369 RESID 114 (G): -0.007 ----- 0.235 -0.406 ----- 0.511 RESID 117 (N): 3.561 0.336 -0.542 -0.603 0.383 -0.011 RESID 118 (M): -1.645 ----- -2.163 -0.694 1.299 -0.239 RESID 119 (F): 5.898 0.622 -0.690 0.904 1.656 0.470 RESID 120 (G): 2.257 ----- 0.029 -0.242 ----- 0.333 RESID 121 (T): -1.109 0.618 -1.072 -0.716 2.754 -0.357 RESID 122 (I): -0.201 0.652 1.098 -0.673 -1.388 0.373 RESID 123 (V): 3.082 -0.173 0.369 2.785 -2.229 1.591 RESID 124 (V): 0.757 0.235 1.897 -0.455 -1.595 1.089 RESID 125 (K): 1.721 -0.161 -0.512 0.984 0.936 0.154 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 126 Average Difference: -1.656 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 126 Average Difference: -0.140 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 112 Average Difference: 0.088 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 119 Average Difference: 0.141 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 107 Average Difference: -0.085 +/- 1.568 ppm DATA CS_STAT_INFO HN RMS: 0.795 ppm Count: 126 Average Difference: -0.281 +/- 0.747 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 123.874 2.263 RESID 2 (V): HA 4.026 4.026 4.377 -0.351 RESID 2 (V): C 176.484 176.484 173.645 2.839 RESID 2 (V): CA 62.568 62.568 62.355 0.213 RESID 2 (V): CB 32.391 32.391 32.526 -0.135 RESID 2 (V): H 8.035 8.035 7.817 0.218 RESID 3 (I): N 124.059 124.059 122.795 1.264 RESID 3 (I): HA 4.495 4.495 4.752 -0.257 RESID 3 (I): C 174.606 174.606 174.271 0.335 RESID 3 (I): CA 58.385 58.385 59.780 -1.395 RESID 3 (I): CB 38.521 38.521 37.977 0.544 RESID 3 (I): H 7.856 7.856 8.042 -0.186 RESID 4 (P): HA 4.373 4.373 4.545 -0.172 RESID 4 (P): C 176.585 176.585 175.462 1.123 RESID 4 (P): CA 63.190 63.190 62.942 0.248 RESID 4 (P): CB 31.964 31.964 32.446 -0.482 RESID 5 (A): N 125.371 125.371 122.750 2.621 RESID 5 (A): HA 4.287 4.287 4.475 -0.188 RESID 5 (A): C 178.454 178.454 177.129 1.325 RESID 5 (A): CA 52.735 52.735 52.916 -0.181 RESID 5 (A): CB 19.043 19.043 20.012 -0.969 RESID 5 (A): H 8.458 8.458 8.064 0.394 RESID 6 (G): N 108.626 108.626 111.304 -2.678 RESID 6 (G): C 173.996 173.996 174.046 -0.050 RESID 6 (G): CA 45.171 45.171 44.753 0.418 RESID 6 (G): H 8.378 8.378 8.430 -0.052 RESID 7 (K): N 121.320 121.320 121.516 -0.196 RESID 7 (K): HA 4.329 4.329 4.592 -0.263 RESID 7 (K): C 176.362 176.362 174.967 1.395 RESID 7 (K): CA 56.116 56.116 55.878 0.238 RESID 7 (K): CB 32.984 32.984 34.145 -1.161 RESID 7 (K): H 7.976 7.976 8.070 -0.094 RESID 8 (L): N 124.548 124.548 119.807 4.741 RESID 8 (L): HA 4.391 4.391 4.133 0.258 RESID 8 (L): C 176.772 176.772 175.212 1.560 RESID 8 (L): CA 55.182 55.182 55.525 -0.343 RESID 8 (L): CB 42.475 42.475 41.963 0.512 RESID 8 (L): H 8.283 8.283 8.460 -0.177 RESID 9 (E): N 124.888 124.888 120.453 4.435 RESID 9 (E): HA 4.390 4.390 4.689 -0.299 RESID 9 (E): C 174.919 174.919 175.540 -0.621 RESID 9 (E): CA 56.472 56.472 55.551 0.921 RESID 9 (E): CB 30.611 30.611 32.885 -2.274 RESID 9 (E): H 8.679 8.679 8.578 0.101 RESID 10 (R): N 123.557 123.557 123.967 -0.410 RESID 10 (R): HA 4.972 4.972 4.467 0.505 RESID 10 (R): C 175.727 175.727 175.683 0.044 RESID 10 (R): CA 55.085 55.085 56.279 -1.194 RESID 10 (R): CB 32.545 32.545 31.076 1.469 RESID 10 (R): H 8.248 8.248 8.731 -0.483 RESID 11 (V): N 118.077 118.077 118.859 -0.782 RESID 11 (V): HA 4.380 4.380 4.456 -0.076 RESID 11 (V): C 173.297 173.297 174.271 -0.974 RESID 11 (V): CA 59.586 59.586 59.939 -0.353 RESID 11 (V): CB 34.763 34.763 34.911 -0.148 RESID 11 (V): H 8.039 8.039 7.913 0.126 RESID 12 (D): N 123.786 123.786 117.488 6.298 RESID 12 (D): HA 4.951 4.951 5.092 -0.141 RESID 12 (D): CA 50.599 50.599 51.841 -1.242 RESID 12 (D): CB 41.388 41.388 43.870 -2.482 RESID 12 (D): H 8.313 8.313 8.244 0.069 RESID 13 (P): C 177.705 177.705 177.243 0.462 RESID 13 (P): CA 64.739 64.739 64.152 0.587 RESID 13 (P): CB 31.622 31.622 31.814 -0.192 RESID 14 (T): N 109.188 109.188 115.144 -5.956 RESID 14 (T): HA 4.252 4.252 4.093 0.159 RESID 14 (T): C 176.733 176.733 175.452 1.281 RESID 14 (T): CA 63.996 63.996 64.893 -0.897 RESID 14 (T): CB 69.270 69.270 68.933 0.337 RESID 14 (T): H 8.413 8.413 8.188 0.225 RESID 15 (T): N 108.904 108.904 111.622 -2.718 RESID 15 (T): HA 4.733 4.733 4.538 0.195 RESID 15 (T): C 177.174 177.174 174.472 2.702 RESID 15 (T): CA 61.589 61.589 61.562 0.028 RESID 15 (T): CB 70.654 70.654 69.048 1.606 RESID 15 (T): H 7.413 7.413 8.044 -0.631 RESID 16 (V): N 122.387 122.387 123.710 -1.323 RESID 16 (V): HA 4.198 4.198 3.896 0.302 RESID 16 (V): C 175.683 175.683 175.376 0.307 RESID 16 (V): CA 64.452 64.452 65.346 -0.894 RESID 16 (V): CB 31.501 31.501 32.316 -0.815 RESID 16 (V): H 7.143 7.143 7.526 -0.383 RESID 17 (R): N 115.917 115.917 115.759 0.158 RESID 17 (R): HA 4.271 4.271 4.539 -0.268 RESID 17 (R): C 175.861 175.861 177.038 -1.177 RESID 17 (R): CA 57.050 57.050 57.235 -0.185 RESID 17 (R): CB 30.026 30.026 30.076 -0.050 RESID 17 (R): H 8.227 8.227 8.562 -0.335 RESID 18 (Q): N 117.044 117.044 118.199 -1.155 RESID 18 (Q): HA 4.399 4.399 4.449 -0.050 RESID 18 (Q): C 175.506 175.506 175.965 -0.459 RESID 18 (Q): CA 57.139 57.139 57.696 -0.557 RESID 18 (Q): CB 30.809 30.809 29.252 1.557 RESID 18 (Q): H 7.765 7.765 7.915 -0.150 RESID 19 (E): N 118.659 118.659 117.474 1.185 RESID 19 (E): HA 4.559 4.559 4.440 0.119 RESID 19 (E): C 175.081 175.081 175.910 -0.829 RESID 19 (E): CA 55.182 55.182 55.891 -0.709 RESID 19 (E): CB 32.391 32.391 30.632 1.759 RESID 19 (E): H 8.070 8.070 7.860 0.210 RESID 20 (G): N 113.694 113.694 109.250 4.444 RESID 20 (G): C 174.150 174.150 173.466 0.684 RESID 20 (G): CA 44.548 44.548 43.339 1.209 RESID 20 (G): H 8.933 8.933 7.551 1.382 RESID 21 (P): HA 3.673 3.673 4.189 -0.516 RESID 21 (P): C 176.703 176.703 176.778 -0.075 RESID 21 (P): CA 64.881 64.881 64.132 0.749 RESID 21 (P): CB 30.037 30.037 31.426 -1.389 RESID 22 (W): N 117.898 117.898 115.911 1.987 RESID 22 (W): HA 4.315 4.315 4.754 -0.439 RESID 22 (W): C 174.965 174.965 176.720 -1.755 RESID 22 (W): CA 60.521 60.521 57.550 2.971 RESID 22 (W): CB 29.271 29.271 28.964 0.307 RESID 22 (W): H 8.759 8.759 7.451 1.308 RESID 23 (A): N 120.887 120.887 121.180 -0.293 RESID 23 (A): HA 3.924 3.924 4.543 -0.619 RESID 23 (A): C 177.520 177.520 177.829 -0.309 RESID 23 (A): CA 54.781 54.781 53.384 1.397 RESID 23 (A): CB 18.548 18.548 19.966 -1.418 RESID 23 (A): H 7.232 7.232 7.302 -0.070 RESID 24 (D): N 115.176 115.176 118.141 -2.965 RESID 24 (D): HA 5.186 5.186 5.067 0.119 RESID 24 (D): C 176.860 176.860 175.216 1.644 RESID 24 (D): CA 49.620 49.620 50.812 -1.192 RESID 24 (D): CB 41.487 41.487 40.641 0.846 RESID 24 (D): H 7.718 7.718 7.559 0.159 RESID 25 (P): HA 4.299 4.299 4.349 -0.050 RESID 25 (P): C 177.445 177.445 177.605 -0.160 RESID 25 (P): CA 64.481 64.481 64.530 -0.049 RESID 25 (P): CB 31.896 31.896 32.098 -0.202 RESID 26 (A): N 120.150 120.150 121.957 -1.807 RESID 26 (A): HA 4.305 4.305 4.242 0.063 RESID 26 (A): C 179.061 179.061 178.756 0.305 RESID 26 (A): CA 53.847 53.847 54.378 -0.531 RESID 26 (A): CB 18.252 18.252 18.343 -0.091 RESID 26 (A): H 8.158 8.158 8.076 0.082 RESID 27 (Q): N 117.617 117.617 115.899 1.718 RESID 27 (Q): HA 4.695 4.695 4.296 0.399 RESID 27 (Q): C 175.309 175.309 176.236 -0.927 RESID 27 (Q): CA 54.258 54.258 55.507 -1.249 RESID 27 (Q): CB 28.732 28.732 27.974 0.758 RESID 27 (Q): H 7.732 7.732 8.030 -0.297 RESID 28 (A): N 122.069 122.069 122.399 -0.330 RESID 28 (A): HA 4.381 4.381 4.156 0.225 RESID 28 (A): C 176.358 176.358 177.688 -1.330 RESID 28 (A): CA 55.582 55.582 54.675 0.907 RESID 28 (A): CB 20.921 20.921 19.068 1.853 RESID 28 (A): H 6.996 6.996 7.123 -0.127 RESID 29 (V): N 114.478 114.478 118.007 -3.529 RESID 29 (V): HA 4.707 4.707 4.685 0.022 RESID 29 (V): C 176.252 176.252 175.130 1.122 RESID 29 (V): CA 61.989 61.989 60.762 1.227 RESID 29 (V): CB 31.600 31.600 33.356 -1.756 RESID 29 (V): H 7.868 7.868 7.760 0.108 RESID 30 (V): N 129.718 129.718 127.362 2.356 RESID 30 (V): HA 4.387 4.387 4.427 -0.040 RESID 30 (V): C 175.107 175.107 174.855 0.252 RESID 30 (V): CA 60.743 60.743 60.566 0.178 RESID 30 (V): CB 35.258 35.258 35.907 -0.650 RESID 30 (V): H 9.556 9.556 8.410 1.146 RESID 31 (Q): N 129.372 129.372 125.278 4.094 RESID 31 (Q): HA 4.141 4.141 4.187 -0.046 RESID 31 (Q): C 176.413 176.413 176.060 0.353 RESID 31 (Q): CA 57.050 57.050 56.711 0.339 RESID 31 (Q): CB 27.051 27.051 28.238 -1.187 RESID 31 (Q): H 9.153 9.153 8.830 0.323 RESID 32 (T): N 119.775 119.775 117.980 1.795 RESID 32 (T): HA 4.392 4.392 4.601 -0.209 RESID 32 (T): C 174.102 174.102 175.051 -0.949 RESID 32 (T): CA 61.678 61.678 61.417 0.261 RESID 32 (T): CB 68.775 68.775 70.154 -1.379 RESID 32 (T): H 8.266 8.266 8.185 0.081 RESID 33 (G): N 111.761 111.761 110.948 0.813 RESID 33 (G): C 170.586 170.586 173.602 -3.016 RESID 33 (G): CA 45.082 45.082 43.480 1.602 RESID 33 (G): H 7.997 7.997 7.585 0.412 RESID 34 (P): C 176.674 176.674 176.247 0.427 RESID 34 (P): CA 64.881 64.881 64.030 0.851 RESID 34 (P): CB 31.361 31.361 32.436 -1.075 RESID 35 (N): N 117.681 117.681 114.433 3.248 RESID 35 (N): HA 4.854 4.854 4.598 0.256 RESID 35 (N): C 173.262 173.262 172.850 0.412 RESID 35 (N): CA 52.123 52.123 53.203 -1.079 RESID 35 (N): CB 39.756 39.756 38.793 0.963 RESID 35 (N): H 8.649 8.649 8.046 0.603 RESID 36 (Q): N 119.276 119.276 116.891 2.385 RESID 36 (Q): HA 5.567 5.567 4.912 0.655 RESID 36 (Q): C 173.292 173.292 174.131 -0.839 RESID 36 (Q): CA 54.603 54.603 54.115 0.488 RESID 36 (Q): CB 33.874 33.874 30.533 3.341 RESID 36 (Q): H 6.953 6.953 7.488 -0.535 RESID 37 (Y): N 125.339 125.339 124.144 1.195 RESID 37 (Y): HA 5.064 5.064 4.820 0.244 RESID 37 (Y): C 174.321 174.321 175.996 -1.675 RESID 37 (Y): CA 56.472 56.472 56.465 0.007 RESID 37 (Y): CB 40.696 40.696 39.877 0.819 RESID 37 (Y): H 8.898 8.898 8.550 0.348 RESID 38 (T): N 121.935 121.935 120.641 1.294 RESID 38 (T): HA 5.098 5.098 4.478 0.620 RESID 38 (T): C 172.253 172.253 174.080 -1.827 RESID 38 (T): CA 61.589 61.589 63.000 -1.411 RESID 38 (T): CB 69.764 69.764 68.216 1.548 RESID 38 (T): H 9.592 9.592 8.976 0.616 RESID 39 (V): N 126.189 126.189 127.235 -1.046 RESID 39 (V): HA 5.101 5.101 3.958 1.143 RESID 39 (V): C 174.612 174.612 174.163 0.449 RESID 39 (V): CA 59.631 59.631 61.881 -2.250 RESID 39 (V): CB 34.071 34.071 32.594 1.477 RESID 39 (V): H 8.710 8.710 7.817 0.893 RESID 40 (Y): N 130.243 130.243 124.811 5.432 RESID 40 (Y): HA 4.641 4.641 5.057 -0.416 RESID 40 (Y): C 174.840 174.840 175.935 -1.095 RESID 40 (Y): CA 58.652 58.652 56.406 2.246 RESID 40 (Y): CB 36.840 36.840 38.492 -1.652 RESID 40 (Y): H 9.139 9.139 8.304 0.835 RESID 41 (V): N 124.415 124.415 119.954 4.461 RESID 41 (V): HA 5.340 5.340 4.674 0.666 RESID 41 (V): C 175.680 175.680 174.513 1.167 RESID 41 (V): CA 60.254 60.254 61.515 -1.261 RESID 41 (V): CB 34.862 34.862 34.037 0.825 RESID 41 (V): H 8.686 8.686 8.717 -0.031 RESID 42 (L): N 129.148 129.148 127.358 1.790 RESID 42 (L): HA 5.146 5.146 4.862 0.284 RESID 42 (L): C 175.161 175.161 175.666 -0.505 RESID 42 (L): CA 52.779 52.779 53.889 -1.110 RESID 42 (L): CB 45.639 45.639 45.986 -0.347 RESID 42 (L): H 9.694 9.694 8.374 1.320 RESID 43 (A): N 130.434 130.434 129.309 1.125 RESID 43 (A): HA 4.722 4.722 4.414 0.308 RESID 43 (A): C 173.292 173.292 175.313 -2.021 RESID 43 (A): CA 50.154 50.154 51.868 -1.714 RESID 43 (A): CB 20.130 20.130 19.913 0.217 RESID 43 (A): H 8.679 8.679 8.210 0.469 RESID 44 (F): N 118.472 118.472 118.070 0.402 RESID 44 (F): HA 5.209 5.209 4.880 0.329 RESID 44 (F): C 172.698 172.698 175.330 -2.632 RESID 44 (F): CA 54.125 54.125 55.297 -1.172 RESID 44 (F): CB 42.673 42.673 40.782 1.891 RESID 44 (F): H 7.756 7.756 6.951 0.805 RESID 45 (A): N 122.901 122.901 122.658 0.243 RESID 45 (A): HA 3.413 3.413 4.396 -0.983 RESID 45 (A): C 177.267 177.267 176.909 0.358 RESID 45 (A): CA 46.283 46.283 52.522 -6.239 RESID 45 (A): CB 15.780 15.780 18.780 -3.000 RESID 45 (A): H 9.739 9.739 8.776 0.963 RESID 46 (F): N 128.515 128.515 120.342 8.173 RESID 46 (F): HA 5.220 5.220 4.590 0.630 RESID 46 (F): C 173.387 173.387 175.392 -2.005 RESID 46 (F): CA 60.031 60.031 56.634 3.397 RESID 46 (F): CB 40.399 40.399 38.108 2.291 RESID 46 (F): H 7.994 7.994 8.325 -0.331 RESID 47 (G): N 113.741 113.741 112.124 1.617 RESID 47 (G): C 167.774 167.774 172.754 -4.980 RESID 47 (G): CA 45.235 45.235 44.757 0.478 RESID 47 (G): H 7.796 7.796 7.824 -0.028 RESID 48 (Y): N 119.637 119.637 117.758 1.879 RESID 48 (Y): HA 5.338 5.338 4.969 0.369 RESID 48 (Y): C 175.042 175.042 174.635 0.407 RESID 48 (Y): CA 56.294 56.294 56.110 0.184 RESID 48 (Y): CB 41.962 41.962 39.885 2.077 RESID 48 (Y): H 8.370 8.370 7.918 0.452 RESID 49 (Q): N 121.776 121.776 120.801 0.975 RESID 49 (Q): HA 4.817 4.817 4.890 -0.073 RESID 49 (Q): CA 52.334 52.334 52.739 -0.405 RESID 49 (Q): CB 33.874 33.874 28.231 5.643 RESID 49 (Q): H 9.163 9.163 8.322 0.841 RESID 50 (P): HA 4.742 4.742 4.557 0.185 RESID 50 (P): C 174.271 174.271 176.223 -1.952 RESID 50 (P): CA 62.790 62.790 62.784 0.006 RESID 50 (P): CB 34.665 34.665 32.477 2.188 RESID 51 (N): N 113.755 113.755 115.972 -2.217 RESID 51 (N): HA 5.080 5.080 4.964 0.116 RESID 51 (N): CA 50.999 50.999 51.680 -0.681 RESID 51 (N): CB 40.696 40.696 38.781 1.915 RESID 51 (N): H 8.229 8.229 8.345 -0.116 RESID 52 (P): HA 5.271 5.271 4.350 0.921 RESID 52 (P): C 176.525 176.525 176.468 0.057 RESID 52 (P): CA 63.591 63.591 63.381 0.210 RESID 52 (P): CB 34.907 34.907 31.778 3.129 RESID 53 (I): N 120.452 120.452 120.683 -0.231 RESID 53 (I): HA 4.066 4.066 3.867 0.199 RESID 53 (I): C 174.236 174.236 175.417 -1.181 RESID 53 (I): CA 61.500 61.500 62.382 -0.881 RESID 53 (I): CB 39.905 39.905 37.422 2.483 RESID 53 (I): H 8.321 8.321 7.507 0.814 RESID 54 (E): N 129.279 129.279 128.130 1.149 RESID 54 (E): HA 5.467 5.467 4.916 0.551 RESID 54 (E): C 175.598 175.598 175.567 0.031 RESID 54 (E): CA 55.004 55.004 54.507 0.497 RESID 54 (E): CB 30.907 30.907 32.968 -2.061 RESID 54 (E): H 8.458 8.458 8.049 0.409 RESID 55 (V): N 115.767 115.767 118.045 -2.278 RESID 55 (V): HA 4.656 4.656 4.601 0.055 RESID 55 (V): C 172.453 172.453 173.332 -0.879 RESID 55 (V): CA 56.739 56.739 58.704 -1.965 RESID 55 (V): CB 33.972 33.972 32.756 1.216 RESID 55 (V): H 8.492 8.492 8.139 0.353 RESID 56 (P): HA 4.667 4.667 4.724 -0.057 RESID 56 (P): C 177.445 177.445 177.457 -0.012 RESID 56 (P): CA 61.678 61.678 62.151 -0.473 RESID 56 (P): CB 31.995 31.995 31.653 0.342 RESID 57 (Q): N 122.020 122.020 124.376 -2.356 RESID 57 (Q): HA 3.890 3.890 4.069 -0.179 RESID 57 (Q): C 176.735 176.735 176.951 -0.216 RESID 57 (Q): CA 56.872 56.872 56.351 0.521 RESID 57 (Q): CB 27.842 27.842 28.736 -0.894 RESID 57 (Q): H 8.466 8.466 8.226 0.240 RESID 58 (G): N 112.805 112.805 109.607 3.198 RESID 58 (G): C 172.686 172.686 173.375 -0.689 RESID 58 (G): CA 46.372 46.372 44.863 1.509 RESID 58 (G): H 8.713 8.713 8.416 0.297 RESID 59 (A): N 122.839 122.839 122.367 0.472 RESID 59 (A): HA 4.551 4.551 4.540 0.011 RESID 59 (A): C 176.659 176.659 175.429 1.230 RESID 59 (A): CA 50.732 50.732 50.783 -0.051 RESID 59 (A): CB 20.724 20.724 21.771 -1.047 RESID 59 (A): H 6.982 6.982 7.401 -0.419 RESID 60 (E): N 123.390 123.390 119.149 4.241 RESID 60 (E): HA 4.307 4.307 4.313 -0.006 RESID 60 (E): C 173.876 173.876 175.427 -1.551 RESID 60 (E): CA 56.828 56.828 56.695 0.133 RESID 60 (E): CB 30.314 30.314 30.982 -0.668 RESID 60 (E): H 8.260 8.260 8.144 0.116 RESID 61 (I): N 130.883 130.883 121.932 8.951 RESID 61 (I): HA 4.822 4.822 4.501 0.321 RESID 61 (I): C 175.267 175.267 175.648 -0.381 RESID 61 (I): CA 57.423 57.423 58.603 -1.180 RESID 61 (I): CB 35.752 35.752 37.935 -2.183 RESID 61 (I): H 9.103 9.103 8.429 0.674 RESID 62 (V): N 127.879 127.879 123.707 4.172 RESID 62 (V): HA 4.348 4.348 4.890 -0.542 RESID 62 (V): C 175.598 175.598 175.483 0.115 RESID 62 (V): CA 60.743 60.743 59.633 1.110 RESID 62 (V): CB 31.204 31.204 30.139 1.065 RESID 62 (V): H 8.992 8.992 7.974 1.018 RESID 63 (F): N 125.354 125.354 129.029 -3.675 RESID 63 (F): HA 4.993 4.993 4.489 0.504 RESID 63 (F): C 175.507 175.507 175.242 0.265 RESID 63 (F): CA 57.807 57.807 59.228 -1.421 RESID 63 (F): CB 39.608 39.608 39.974 -0.366 RESID 63 (F): H 9.521 9.521 8.679 0.842 RESID 64 (K): N 123.471 123.471 121.914 1.557 RESID 64 (K): HA 5.093 5.093 5.370 -0.277 RESID 64 (K): C 175.877 175.877 175.656 0.221 RESID 64 (K): CA 54.381 54.381 55.410 -1.029 RESID 64 (K): CB 33.069 33.069 34.052 -0.983 RESID 64 (K): H 8.977 8.977 8.469 0.508 RESID 65 (I): N 125.792 125.792 125.170 0.622 RESID 65 (I): HA 5.803 5.803 5.092 0.711 RESID 65 (I): C 175.724 175.724 175.251 0.473 RESID 65 (I): CA 59.764 59.764 60.246 -0.482 RESID 65 (I): CB 41.388 41.388 40.094 1.294 RESID 65 (I): H 9.390 9.390 8.030 1.360 RESID 66 (T): N 119.455 119.455 117.548 1.907 RESID 66 (T): HA 4.583 4.583 4.518 0.065 RESID 66 (T): C 170.978 170.978 172.360 -1.382 RESID 66 (T): CA 61.233 61.233 61.742 -0.509 RESID 66 (T): CB 70.456 70.456 69.599 0.857 RESID 66 (T): H 8.176 8.176 7.970 0.206 RESID 67 (S): N 115.523 115.523 121.723 -6.200 RESID 67 (S): HA 6.316 6.316 5.067 1.249 RESID 67 (S): C 174.516 174.516 172.652 1.864 RESID 67 (S): CA 51.222 51.222 55.446 -4.224 RESID 67 (S): CB 66.501 66.501 65.859 0.642 RESID 67 (S): H 7.190 7.190 8.302 -1.112 RESID 68 (P): HA 4.828 4.828 4.343 0.485 RESID 68 (P): C 174.360 174.360 175.778 -1.418 RESID 68 (P): CA 62.568 62.568 64.618 -2.050 RESID 68 (P): CB 32.489 32.489 32.127 0.361 RESID 69 (D): N 120.505 120.505 117.745 2.760 RESID 69 (D): HA 4.748 4.748 4.941 -0.193 RESID 69 (D): C 173.775 173.775 174.504 -0.729 RESID 69 (D): CA 55.449 55.449 53.751 1.698 RESID 69 (D): CB 41.981 41.981 42.271 -0.290 RESID 69 (D): H 8.594 8.594 8.423 0.171 RESID 70 (V): N 120.074 120.074 115.093 4.981 RESID 70 (V): HA 4.574 4.574 4.410 0.164 RESID 70 (V): C 174.866 174.866 173.925 0.941 RESID 70 (V): CA 59.231 59.231 59.583 -0.352 RESID 70 (V): CB 35.060 35.060 33.775 1.285 RESID 70 (V): H 10.855 10.855 7.678 3.177 RESID 71 (I): N 121.272 121.272 123.544 -2.272 RESID 71 (I): HA 4.438 4.438 4.052 0.386 RESID 71 (I): CA 62.434 62.434 60.894 1.540 RESID 71 (I): CB 38.521 38.521 37.494 1.027 RESID 71 (I): H 7.670 7.670 8.342 -0.672 RESID 73 (G): C 172.580 172.580 172.137 0.443 RESID 73 (G): CA 44.414 44.414 44.735 -0.321 RESID 74 (F): N 123.714 123.714 118.817 4.897 RESID 74 (F): HA 4.285 4.285 4.989 -0.704 RESID 74 (F): C 171.502 171.502 174.111 -2.609 RESID 74 (F): CA 58.697 58.697 54.933 3.764 RESID 74 (F): CB 40.795 40.795 41.548 -0.753 RESID 74 (F): H 8.712 8.712 7.181 1.531 RESID 75 (H): N 124.835 124.835 123.938 0.897 RESID 75 (H): HA 5.458 5.458 4.726 0.732 RESID 75 (H): C 172.817 172.817 173.821 -1.004 RESID 75 (H): CA 52.423 52.423 54.719 -2.296 RESID 75 (H): CB 29.523 29.523 30.096 -0.573 RESID 75 (H): H 7.786 7.786 8.688 -0.902 RESID 76 (V): N 124.569 124.569 126.989 -2.420 RESID 76 (V): HA 4.293 4.293 3.888 0.405 RESID 76 (V): C 175.843 175.843 175.565 0.278 RESID 76 (V): CA 60.699 60.699 60.770 -0.071 RESID 76 (V): CB 30.368 30.368 32.109 -1.742 RESID 76 (V): H 6.558 6.558 7.787 -1.229 RESID 77 (E): N 132.091 132.091 126.381 5.710 RESID 77 (E): HA 3.889 3.889 3.868 0.021 RESID 77 (E): C 176.941 176.941 177.443 -0.502 RESID 77 (E): CA 58.697 58.697 56.748 1.949 RESID 77 (E): CB 30.215 30.215 30.134 0.080 RESID 77 (E): H 8.977 8.977 7.900 1.077 RESID 78 (G): N 111.143 111.143 106.845 4.298 RESID 78 (G): C 174.152 174.152 173.989 0.163 RESID 78 (G): CA 45.260 45.260 45.644 -0.384 RESID 78 (G): H 8.052 8.052 8.687 -0.635 RESID 79 (T): N 109.705 109.705 116.690 -6.985 RESID 79 (T): HA 4.949 4.949 4.510 0.439 RESID 79 (T): C 173.397 173.397 173.385 0.012 RESID 79 (T): CA 60.076 60.076 60.198 -0.122 RESID 79 (T): CB 72.829 72.829 70.592 2.237 RESID 79 (T): H 7.810 7.810 7.585 0.225 RESID 80 (N): N 116.427 116.427 120.882 -4.455 RESID 80 (N): HA 4.920 4.920 4.777 0.143 RESID 80 (N): C 175.665 175.665 174.359 1.306 RESID 80 (N): CA 52.023 52.023 53.069 -1.046 RESID 80 (N): CB 37.532 37.532 37.776 -0.244 RESID 80 (N): H 7.856 7.856 8.689 -0.833 RESID 81 (I): N 121.552 121.552 122.812 -1.260 RESID 81 (I): HA 3.797 3.797 4.138 -0.341 RESID 81 (I): C 176.564 176.564 174.676 1.888 RESID 81 (I): CA 62.523 62.523 61.565 0.958 RESID 81 (I): CB 38.101 38.101 38.467 -0.366 RESID 81 (I): H 8.493 8.493 7.390 1.103 RESID 82 (N): N 131.507 131.507 128.568 2.939 RESID 82 (N): HA 5.151 5.151 4.937 0.214 RESID 82 (N): C 173.025 173.025 174.349 -1.324 RESID 82 (N): CA 54.267 54.267 51.850 2.417 RESID 82 (N): CB 39.806 39.806 39.040 0.766 RESID 82 (N): H 8.911 8.911 8.587 0.324 RESID 83 (V): N 120.866 120.866 118.879 1.987 RESID 83 (V): HA 4.665 4.665 4.434 0.231 RESID 83 (V): C 173.954 173.954 174.122 -0.168 RESID 83 (V): CA 60.120 60.120 61.459 -1.339 RESID 83 (V): CB 35.653 35.653 32.478 3.175 RESID 83 (V): H 8.356 8.356 8.293 0.063 RESID 84 (E): N 125.997 125.997 126.337 -0.340 RESID 84 (E): HA 4.587 4.587 4.402 0.185 RESID 84 (E): C 174.600 174.600 174.427 0.173 RESID 84 (E): CA 56.027 56.027 56.023 0.004 RESID 84 (E): CB 30.809 30.809 31.656 -0.847 RESID 84 (E): H 8.534 8.534 8.396 0.138 RESID 85 (V): N 125.888 125.888 123.666 2.222 RESID 85 (V): HA 4.049 4.049 4.324 -0.275 RESID 85 (V): C 173.256 173.256 174.505 -1.249 RESID 85 (V): CA 61.517 61.517 60.697 0.820 RESID 85 (V): CB 32.786 32.786 35.475 -2.689 RESID 85 (V): H 8.782 8.782 7.736 1.046 RESID 86 (L): N 128.745 128.745 125.115 3.630 RESID 86 (L): HA 4.801 4.801 4.487 0.314 RESID 86 (L): CA 51.934 51.934 53.444 -1.510 RESID 86 (L): CB 42.410 42.410 40.794 1.616 RESID 86 (L): H 9.131 9.131 8.453 0.678 RESID 87 (P): HA 4.664 4.664 4.309 0.355 RESID 87 (P): C 178.454 178.454 177.534 0.920 RESID 87 (P): CA 62.612 62.612 62.935 -0.323 RESID 87 (P): CB 31.205 31.205 32.326 -1.121 RESID 88 (G): N 112.804 112.804 108.758 4.046 RESID 88 (G): C 173.451 173.451 173.085 0.366 RESID 88 (G): CA 45.082 45.082 45.128 -0.046 RESID 88 (G): H 9.103 9.103 8.476 0.627 RESID 89 (E): N 118.355 118.355 115.778 2.577 RESID 89 (E): HA 5.100 5.100 4.593 0.506 RESID 89 (E): C 176.719 176.719 174.780 1.939 RESID 89 (E): CA 54.247 54.247 54.625 -0.378 RESID 89 (E): CB 32.863 32.863 32.628 0.235 RESID 89 (E): H 7.764 7.764 7.439 0.325 RESID 90 (V): N 127.142 127.142 122.385 4.757 RESID 90 (V): HA 4.500 4.500 5.003 -0.503 RESID 90 (V): C 176.838 176.838 176.103 0.735 RESID 90 (V): CA 61.856 61.856 61.648 0.208 RESID 90 (V): CB 33.138 33.138 32.354 0.784 RESID 90 (V): H 8.830 8.830 8.853 -0.023 RESID 91 (S): N 127.859 127.859 122.050 5.809 RESID 91 (S): HA 4.924 4.924 4.742 0.182 RESID 91 (S): C 173.015 173.015 173.791 -0.776 RESID 91 (S): CA 58.118 58.118 56.721 1.397 RESID 91 (S): CB 63.931 63.931 65.123 -1.192 RESID 91 (S): H 9.710 9.710 8.323 1.387 RESID 92 (T): N 122.627 122.627 121.040 1.587 RESID 92 (T): HA 5.682 5.682 5.451 0.231 RESID 92 (T): C 174.480 174.480 174.421 0.059 RESID 92 (T): CA 61.856 61.856 60.882 0.974 RESID 92 (T): CB 70.160 70.160 70.157 0.003 RESID 92 (T): H 8.864 8.864 8.559 0.305 RESID 93 (V): N 126.698 126.698 124.910 1.788 RESID 93 (V): HA 4.507 4.507 4.401 0.106 RESID 93 (V): C 173.002 173.002 174.482 -1.480 RESID 93 (V): CA 60.654 60.654 62.093 -1.440 RESID 93 (V): CB 35.653 35.653 35.833 -0.180 RESID 93 (V): H 8.806 8.806 8.337 0.469 RESID 94 (R): N 126.396 126.396 128.057 -1.661 RESID 94 (R): HA 5.890 5.890 4.945 0.945 RESID 94 (R): C 175.885 175.885 175.376 0.509 RESID 94 (R): CA 54.381 54.381 55.222 -0.841 RESID 94 (R): CB 32.588 32.588 30.540 2.048 RESID 94 (R): H 8.630 8.630 8.680 -0.050 RESID 95 (Y): N 126.390 126.390 126.638 -0.248 RESID 95 (Y): HA 4.320 4.320 4.693 -0.373 RESID 95 (Y): C 172.683 172.683 173.904 -1.221 RESID 95 (Y): CA 59.586 59.586 58.318 1.268 RESID 95 (Y): CB 44.453 44.453 41.061 3.392 RESID 95 (Y): H 9.623 9.623 8.218 1.405 RESID 96 (T): N 121.396 121.396 121.157 0.239 RESID 96 (T): HA 4.684 4.684 4.697 -0.013 RESID 96 (T): C 172.729 172.729 173.033 -0.304 RESID 96 (T): CA 61.322 61.322 60.766 0.556 RESID 96 (T): CB 70.160 70.160 70.709 -0.549 RESID 96 (T): H 6.742 6.742 7.992 -1.250 RESID 97 (F): N 126.539 126.539 124.854 1.685 RESID 97 (F): HA 4.453 4.453 4.566 -0.113 RESID 97 (F): C 176.075 176.075 176.021 0.054 RESID 97 (F): CA 58.207 58.207 57.782 0.425 RESID 97 (F): CB 39.908 39.908 41.799 -1.891 RESID 97 (F): H 8.933 8.933 8.673 0.260 RESID 98 (K): N 123.417 123.417 119.472 3.945 RESID 98 (K): HA 4.393 4.393 4.418 -0.025 RESID 98 (K): C 175.939 175.939 175.590 0.349 RESID 98 (K): CA 56.783 56.783 56.358 0.425 RESID 98 (K): CB 32.984 32.984 33.725 -0.741 RESID 98 (K): H 8.604 8.604 8.884 -0.280 RESID 99 (R): N 118.424 118.424 119.420 -0.996 RESID 99 (R): HA 5.020 5.020 4.727 0.293 RESID 99 (R): C 174.332 174.332 173.560 0.772 RESID 99 (R): CA 52.601 52.601 53.422 -0.821 RESID 99 (R): CB 31.600 31.600 29.625 1.974 RESID 99 (R): H 7.801 7.801 7.968 -0.167 RESID 100 (P): HA 4.383 4.383 4.273 0.110 RESID 100 (P): C 175.190 175.190 176.576 -1.386 RESID 100 (P): CA 62.568 62.568 62.506 0.062 RESID 100 (P): CB 32.588 32.588 32.199 0.389 RESID 101 (G): N 108.626 108.626 107.094 1.532 RESID 101 (G): C 171.375 171.375 172.225 -0.850 RESID 101 (G): CA 44.103 44.103 44.751 -0.647 RESID 101 (G): H 8.685 8.685 7.615 1.070 RESID 102 (E): N 119.327 119.327 122.885 -3.558 RESID 102 (E): HA 5.151 5.151 4.455 0.696 RESID 102 (E): C 176.066 176.066 175.062 1.004 RESID 102 (E): CA 55.404 55.404 54.853 0.551 RESID 102 (E): CB 31.204 31.204 31.093 0.111 RESID 102 (E): H 8.144 8.144 8.336 -0.192 RESID 103 (Y): N 125.807 125.807 119.408 6.399 RESID 103 (Y): HA 4.646 4.646 4.888 -0.242 RESID 103 (Y): C 174.711 174.711 173.790 0.921 RESID 103 (Y): CA 56.338 56.338 56.741 -0.403 RESID 103 (Y): CB 40.189 40.189 40.704 -0.515 RESID 103 (Y): H 9.687 9.687 8.343 1.344 RESID 104 (R): N 124.463 124.463 123.107 1.356 RESID 104 (R): HA 4.627 4.627 4.771 -0.144 RESID 104 (R): C 174.570 174.570 174.419 0.151 RESID 104 (R): CA 56.765 56.765 55.796 0.969 RESID 104 (R): CB 31.698 31.698 31.169 0.529 RESID 104 (R): H 8.902 8.902 8.812 0.090 RESID 105 (I): N 124.589 124.589 122.936 1.653 RESID 105 (I): HA 4.369 4.369 4.598 -0.229 RESID 105 (I): C 175.576 175.576 173.106 2.470 RESID 105 (I): CA 59.935 59.935 61.033 -1.098 RESID 105 (I): CB 39.811 39.811 40.566 -0.755 RESID 105 (I): H 8.289 8.289 8.371 -0.082 RESID 106 (I): N 121.777 121.777 127.245 -5.468 RESID 106 (I): HA 5.038 5.038 4.695 0.343 RESID 106 (I): CA 59.223 59.223 59.727 -0.504 RESID 106 (I): CB 42.475 42.475 39.259 3.216 RESID 106 (I): H 8.765 8.765 8.629 0.136 RESID 109 (Q): HA 4.122 4.122 4.471 -0.349 RESID 109 (Q): C 175.724 175.724 173.759 1.965 RESID 109 (Q): CA 56.472 56.472 55.238 1.234 RESID 109 (Q): CB 29.128 29.128 30.018 -0.890 RESID 110 (Y): N 120.856 120.856 124.110 -3.254 RESID 110 (Y): HA 4.489 4.489 4.322 0.167 RESID 110 (Y): CA 57.985 57.985 59.952 -1.966 RESID 110 (Y): CB 37.927 37.927 38.868 -0.941 RESID 110 (Y): H 8.191 8.191 8.644 -0.453 RESID 111 (C): N 120.561 120.561 119.564 0.997 RESID 111 (C): HA 4.383 4.383 4.450 -0.067 RESID 111 (C): C 174.692 174.692 173.729 0.963 RESID 111 (C): CA 58.617 58.617 58.115 0.502 RESID 111 (C): CB 27.976 27.976 28.529 -0.553 RESID 111 (C): H 8.166 8.166 8.177 -0.011 RESID 112 (G): N 111.467 111.467 109.530 1.937 RESID 112 (G): C 173.900 173.900 174.154 -0.254 RESID 112 (G): CA 45.145 45.145 45.501 -0.356 RESID 112 (G): H 8.239 8.239 7.690 0.549 RESID 113 (L): N 122.150 122.150 121.642 0.508 RESID 113 (L): HA 4.324 4.324 4.029 0.295 RESID 113 (L): C 178.068 178.068 176.823 1.245 RESID 113 (L): CA 55.718 55.718 56.127 -0.409 RESID 113 (L): CB 42.079 42.079 41.665 0.414 RESID 113 (L): H 8.179 8.179 8.076 0.103 RESID 114 (G): N 109.278 109.278 115.643 -6.365 RESID 114 (G): C 174.142 174.142 174.021 0.121 RESID 114 (G): CA 45.349 45.349 45.260 0.090 RESID 114 (G): H 8.393 8.393 8.031 0.362 RESID 117 (N): N 120.387 120.387 111.863 8.524 RESID 117 (N): HA 4.678 4.678 5.412 -0.734 RESID 117 (N): C 174.422 174.422 173.570 0.852 RESID 117 (N): CA 53.179 53.179 52.049 1.130 RESID 117 (N): CB 39.015 39.015 40.768 -1.753 RESID 117 (N): H 8.522 8.522 7.416 1.106 RESID 118 (M): N 120.526 120.526 114.234 6.292 RESID 118 (M): C 173.321 173.321 174.163 -0.842 RESID 118 (M): CA 55.360 55.360 54.838 0.522 RESID 118 (M): CB 34.467 34.467 35.409 -0.942 RESID 118 (M): H 7.981 7.981 8.063 -0.082 RESID 119 (F): N 119.704 119.704 118.733 0.971 RESID 119 (F): HA 5.822 5.822 4.796 1.026 RESID 119 (F): C 174.894 174.894 176.931 -2.037 RESID 119 (F): CA 56.116 56.116 57.497 -1.381 RESID 119 (F): CB 42.377 42.377 39.132 3.245 RESID 119 (F): H 8.068 8.068 8.711 -0.643 RESID 120 (G): N 109.869 109.869 111.816 -1.947 RESID 120 (G): C 172.817 172.817 173.775 -0.958 RESID 120 (G): CA 44.281 44.281 45.160 -0.879 RESID 120 (G): H 8.984 8.984 8.583 0.401 RESID 121 (T): N 115.820 115.820 114.512 1.308 RESID 121 (T): HA 5.068 5.068 4.460 0.608 RESID 121 (T): C 173.062 173.062 173.367 -0.305 RESID 121 (T): CA 62.745 62.745 62.253 0.492 RESID 121 (T): CB 72.533 72.533 71.278 1.255 RESID 121 (T): H 8.123 8.123 8.121 0.002 RESID 122 (I): N 127.420 127.420 127.673 -0.253 RESID 122 (I): HA 4.835 4.835 4.245 0.590 RESID 122 (I): C 174.260 174.260 172.970 1.290 RESID 122 (I): CA 60.076 60.076 60.859 -0.783 RESID 122 (I): CB 40.399 40.399 42.304 -1.905 RESID 122 (I): H 9.152 9.152 8.976 0.176 RESID 123 (V): N 130.032 130.032 126.859 3.173 RESID 123 (V): HA 4.379 4.379 4.322 0.057 RESID 123 (V): C 174.012 174.012 173.402 0.610 RESID 123 (V): CA 61.811 61.811 59.011 2.800 RESID 123 (V): CB 33.280 33.280 35.255 -1.975 RESID 123 (V): H 9.601 9.601 7.893 1.708 RESID 124 (V): N 128.765 128.765 128.648 0.117 RESID 124 (V): HA 4.699 4.699 4.473 0.226 RESID 124 (V): C 177.239 177.239 175.360 1.879 RESID 124 (V): CA 60.565 60.565 59.627 0.938 RESID 124 (V): CB 31.303 31.303 32.198 -0.895 RESID 124 (V): H 9.056 9.056 7.769 1.287 RESID 125 (K): N 129.953 129.953 127.665 2.288 RESID 125 (K): HA 4.341 4.341 4.590 -0.249 RESID 125 (K): C 175.317 175.317 175.961 -0.644 RESID 125 (K): CA 55.449 55.449 53.688 1.761 RESID 125 (K): CB 33.577 33.577 33.138 0.439 RESID 125 (K): H 8.854 8.854 8.594 0.260 N HA C CA CB H RESID 3 (I): 1.264 -0.257 0.335 -1.395 0.544 -0.186 RESID 4 (P): ----- -0.172 1.123 0.248 -0.482 ----- RESID 5 (A): 2.621 -0.188 1.325 -0.181 -0.969 0.394 RESID 6 (G): -2.678 ----- -0.050 0.418 ----- -0.052 RESID 7 (K): -0.196 -0.263 1.395 0.238 -1.161 -0.094 RESID 8 (L): 4.741 0.258 1.560 -0.343 0.512 -0.177 RESID 9 (E): 4.435 -0.299 -0.621 0.921 -2.274 0.101 RESID 10 (R): -0.410 0.505 0.044 -1.194 1.469 -0.483 RESID 11 (V): -0.782 -0.076 -0.974 -0.353 -0.148 0.126 RESID 12 (D): 6.298 -0.141 ----- -1.242 -2.482 0.069 RESID 13 (P): ----- ----- 0.462 0.587 -0.192 ----- RESID 14 (T): -5.956 0.159 1.281 -0.897 0.337 0.225 RESID 15 (T): -2.718 0.195 2.702 0.028 1.606 -0.631 RESID 16 (V): -1.323 0.302 0.307 -0.894 -0.815 -0.383 RESID 17 (R): 0.158 -0.268 -1.177 -0.185 -0.050 -0.335 RESID 18 (Q): -1.155 -0.050 -0.459 -0.557 1.557 -0.150 RESID 19 (E): 1.185 0.119 -0.829 -0.709 1.759 0.210 RESID 20 (G): 4.444 ----- 0.684 1.209 ----- 1.382 RESID 21 (P): ----- -0.516 -0.075 0.749 -1.389 ----- RESID 22 (W): 1.987 -0.439 -1.755 2.971 0.307 1.308 RESID 23 (A): -0.293 -0.619 -0.309 1.397 -1.418 -0.070 RESID 24 (D): -2.965 0.119 1.644 -1.192 0.846 0.159 RESID 25 (P): ----- -0.050 -0.160 -0.049 -0.202 ----- RESID 26 (A): -1.807 0.063 0.305 -0.531 -0.091 0.082 RESID 27 (Q): 1.718 0.399 -0.927 -1.249 0.758 -0.297 RESID 28 (A): -0.330 0.225 -1.330 0.907 1.853 -0.127 RESID 29 (V): -3.529 0.022 1.122 1.227 -1.756 0.108 RESID 30 (V): 2.356 -0.040 0.252 0.178 -0.650 1.146 RESID 31 (Q): 4.094 -0.046 0.353 0.339 -1.187 0.323 RESID 32 (T): 1.795 -0.209 -0.949 0.261 -1.379 0.081 RESID 33 (G): 0.813 ----- -3.016 1.602 ----- 0.412 RESID 34 (P): ----- ----- 0.427 0.851 -1.075 ----- RESID 35 (N): 3.248 0.256 0.412 -1.079 0.963 0.603 RESID 36 (Q): 2.385 0.655 -0.839 0.488 3.341 -0.535 RESID 37 (Y): 1.195 0.244 -1.675 0.007 0.819 0.348 RESID 38 (T): 1.294 0.620 -1.827 -1.411 1.548 0.616 RESID 39 (V): -1.046 1.143 0.449 -2.250 1.477 0.893 RESID 40 (Y): 5.432 -0.416 -1.095 2.246 -1.652 0.835 RESID 41 (V): 4.461 0.666 1.167 -1.261 0.825 -0.031 RESID 42 (L): 1.790 0.284 -0.505 -1.110 -0.347 1.320 RESID 43 (A): 1.125 0.308 -2.021 -1.714 0.217 0.469 RESID 44 (F): 0.402 0.329 -2.632 -1.172 1.891 0.805 RESID 45 (A): 0.243 -0.983 0.358 -6.239 -3.000 0.963 RESID 46 (F): 8.173 0.630 -2.005 3.397 2.291 -0.331 RESID 47 (G): 1.617 ----- -4.980 0.478 ----- -0.028 RESID 48 (Y): 1.879 0.369 0.407 0.184 2.077 0.452 RESID 49 (Q): 0.975 -0.073 ----- -0.405 5.643 0.841 RESID 50 (P): ----- 0.185 -1.952 0.006 2.188 ----- RESID 51 (N): -2.217 0.116 ----- -0.681 1.915 -0.116 RESID 52 (P): ----- 0.921 0.057 0.210 3.129 ----- RESID 53 (I): -0.231 0.199 -1.181 -0.881 2.483 0.814 RESID 54 (E): 1.149 0.551 0.031 0.497 -2.061 0.409 RESID 55 (V): -2.278 0.055 -0.879 -1.965 1.216 0.353 RESID 56 (P): ----- -0.057 -0.012 -0.473 0.342 ----- RESID 57 (Q): -2.356 -0.179 -0.216 0.521 -0.894 0.240 RESID 58 (G): 3.198 ----- -0.689 1.509 ----- 0.297 RESID 59 (A): 0.472 0.011 1.230 -0.051 -1.047 -0.419 RESID 60 (E): 4.241 -0.006 -1.551 0.133 -0.668 0.116 RESID 61 (I): 8.951 0.321 -0.381 -1.180 -2.183 0.674 RESID 62 (V): 4.172 -0.542 0.115 1.110 1.065 1.018 RESID 63 (F): -3.675 0.504 0.265 -1.421 -0.366 0.842 RESID 64 (K): 1.557 -0.277 0.221 -1.029 -0.983 0.508 RESID 65 (I): 0.622 0.711 0.473 -0.482 1.294 1.360 RESID 66 (T): 1.907 0.065 -1.382 -0.509 0.857 0.206 RESID 67 (S): -6.200 1.249 1.864 -4.224 0.642 -1.112 RESID 68 (P): ----- 0.485 -1.418 -2.050 0.361 ----- RESID 69 (D): 2.760 -0.193 -0.729 1.698 -0.290 0.171 RESID 70 (V): 4.981 0.164 0.941 -0.352 1.285 3.177 RESID 71 (I): -2.272 0.386 ----- 1.540 1.027 -0.672 RESID 73 (G): ----- ----- 0.443 -0.321 ----- ----- RESID 74 (F): 4.897 -0.704 -2.609 3.764 -0.753 1.531 RESID 75 (H): 0.897 0.732 -1.004 -2.296 -0.573 -0.902 RESID 76 (V): -2.420 0.405 0.278 -0.071 -1.742 -1.229 RESID 77 (E): 5.710 0.021 -0.502 1.949 0.080 1.077 RESID 78 (G): 4.298 ----- 0.163 -0.384 ----- -0.635 RESID 79 (T): -6.985 0.439 0.012 -0.122 2.237 0.225 RESID 80 (N): -4.455 0.143 1.306 -1.046 -0.244 -0.833 RESID 81 (I): -1.260 -0.341 1.888 0.958 -0.366 1.103 RESID 82 (N): 2.939 0.214 -1.324 2.417 0.766 0.324 RESID 83 (V): 1.987 0.231 -0.168 -1.339 3.175 0.063 RESID 84 (E): -0.340 0.185 0.173 0.004 -0.847 0.138 RESID 85 (V): 2.222 -0.275 -1.249 0.820 -2.689 1.046 RESID 86 (L): 3.630 0.314 ----- -1.510 1.616 0.678 RESID 87 (P): ----- 0.355 0.920 -0.323 -1.121 ----- RESID 88 (G): 4.046 ----- 0.366 -0.046 ----- 0.627 RESID 89 (E): 2.577 0.506 1.939 -0.378 0.235 0.325 RESID 90 (V): 4.757 -0.503 0.735 0.208 0.784 -0.023 RESID 91 (S): 5.809 0.182 -0.776 1.397 -1.192 1.387 RESID 92 (T): 1.587 0.231 0.059 0.974 0.003 0.305 RESID 93 (V): 1.788 0.106 -1.480 -1.440 -0.180 0.469 RESID 94 (R): -1.661 0.945 0.509 -0.841 2.048 -0.050 RESID 95 (Y): -0.248 -0.373 -1.221 1.268 3.392 1.405 RESID 96 (T): 0.239 -0.013 -0.304 0.556 -0.549 -1.250 RESID 97 (F): 1.685 -0.113 0.054 0.425 -1.891 0.260 RESID 98 (K): 3.945 -0.025 0.349 0.425 -0.741 -0.280 RESID 99 (R): -0.996 0.293 0.772 -0.821 1.974 -0.167 RESID 100 (P): ----- 0.110 -1.386 0.062 0.389 ----- RESID 101 (G): 1.532 ----- -0.850 -0.647 ----- 1.070 RESID 102 (E): -3.558 0.696 1.004 0.551 0.111 -0.192 RESID 103 (Y): 6.399 -0.242 0.921 -0.403 -0.515 1.344 RESID 104 (R): 1.356 -0.144 0.151 0.969 0.529 0.090 RESID 105 (I): 1.653 -0.229 2.470 -1.098 -0.755 -0.082 RESID 106 (I): -5.468 0.343 ----- -0.504 3.216 0.136 RESID 109 (Q): ----- -0.349 1.965 1.234 -0.890 ----- RESID 110 (Y): -3.254 0.167 ----- -1.966 -0.941 -0.453 RESID 111 (C): 0.997 -0.067 0.963 0.502 -0.553 -0.011 RESID 112 (G): 1.937 ----- -0.254 -0.356 ----- 0.549 RESID 113 (L): 0.508 0.295 1.245 -0.409 0.414 0.103 RESID 114 (G): -6.365 ----- 0.121 0.090 ----- 0.362 RESID 117 (N): 8.524 -0.734 0.852 1.130 -1.753 1.106 RESID 118 (M): 6.292 ----- -0.842 0.522 -0.942 -0.082 RESID 119 (F): 0.971 1.026 -2.037 -1.381 3.245 -0.643 RESID 120 (G): -1.947 ----- -0.958 -0.879 ----- 0.401 RESID 121 (T): 1.308 0.608 -0.305 0.492 1.255 0.002 RESID 122 (I): -0.253 0.590 1.290 -0.783 -1.905 0.176 RESID 123 (V): 3.173 0.057 0.610 2.800 -1.975 1.708 RESID 124 (V): 0.117 0.226 1.879 0.938 -0.895 1.287 RESID 125 (K): 2.288 -0.249 -0.644 1.761 0.439 0.260 DATA CS_STAT_INFO N RMS: 3.379 ppm Count: 126 Average Difference: -1.160 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 126 Average Difference: -0.126 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 112 Average Difference: 0.080 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 119 Average Difference: 0.065 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 107 Average Difference: -0.196 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 126 Average Difference: -0.289 +/- 0.727 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 122.442 3.695 RESID 2 (V): HA 4.026 4.026 4.411 -0.385 RESID 2 (V): C 176.484 176.484 174.273 2.211 RESID 2 (V): CA 62.568 62.568 62.263 0.305 RESID 2 (V): CB 32.391 32.391 31.926 0.465 RESID 2 (V): H 8.035 8.035 8.050 -0.015 RESID 3 (I): N 124.059 124.059 119.290 4.769 RESID 3 (I): HA 4.495 4.495 4.634 -0.139 RESID 3 (I): C 174.606 174.606 174.732 -0.126 RESID 3 (I): CA 58.385 58.385 58.336 0.049 RESID 3 (I): CB 38.521 38.521 37.596 0.925 RESID 3 (I): H 7.856 7.856 7.888 -0.032 RESID 4 (P): HA 4.373 4.373 4.486 -0.113 RESID 4 (P): C 176.585 176.585 176.567 0.018 RESID 4 (P): CA 63.190 63.190 62.504 0.686 RESID 4 (P): CB 31.964 31.964 32.064 -0.100 RESID 5 (A): N 125.371 125.371 121.188 4.183 RESID 5 (A): HA 4.287 4.287 4.313 -0.026 RESID 5 (A): C 178.454 178.454 177.693 0.761 RESID 5 (A): CA 52.735 52.735 51.896 0.839 RESID 5 (A): CB 19.043 19.043 19.681 -0.638 RESID 5 (A): H 8.458 8.458 8.059 0.399 RESID 6 (G): N 108.626 108.626 105.422 3.204 RESID 6 (G): C 173.996 173.996 174.613 -0.617 RESID 6 (G): CA 45.171 45.171 45.279 -0.108 RESID 6 (G): H 8.378 8.378 8.421 -0.043 RESID 7 (K): N 121.320 121.320 117.328 3.992 RESID 7 (K): HA 4.329 4.329 3.960 0.369 RESID 7 (K): C 176.362 176.362 175.528 0.834 RESID 7 (K): CA 56.116 56.116 56.778 -0.662 RESID 7 (K): CB 32.984 32.984 33.505 -0.521 RESID 7 (K): H 7.976 7.976 7.957 0.019 RESID 8 (L): N 124.548 124.548 114.215 10.333 RESID 8 (L): HA 4.391 4.391 4.120 0.271 RESID 8 (L): C 176.772 176.772 175.032 1.740 RESID 8 (L): CA 55.182 55.182 56.381 -1.199 RESID 8 (L): CB 42.475 42.475 41.944 0.531 RESID 8 (L): H 8.283 8.283 8.430 -0.147 RESID 9 (E): N 124.888 124.888 118.035 6.853 RESID 9 (E): HA 4.390 4.390 4.594 -0.204 RESID 9 (E): C 174.919 174.919 175.208 -0.289 RESID 9 (E): CA 56.472 56.472 54.504 1.968 RESID 9 (E): CB 30.611 30.611 32.217 -1.606 RESID 9 (E): H 8.679 8.679 8.614 0.065 RESID 10 (R): N 123.557 123.557 122.856 0.701 RESID 10 (R): HA 4.972 4.972 4.472 0.500 RESID 10 (R): C 175.727 175.727 175.670 0.057 RESID 10 (R): CA 55.085 55.085 55.767 -0.682 RESID 10 (R): CB 32.545 32.545 31.069 1.476 RESID 10 (R): H 8.248 8.248 8.179 0.069 RESID 11 (V): N 118.077 118.077 121.331 -3.254 RESID 11 (V): HA 4.380 4.380 4.582 -0.202 RESID 11 (V): C 173.297 173.297 174.739 -1.442 RESID 11 (V): CA 59.586 59.586 59.510 0.076 RESID 11 (V): CB 34.763 34.763 34.765 -0.002 RESID 11 (V): H 8.039 8.039 7.963 0.076 RESID 12 (D): N 123.786 123.786 116.962 6.824 RESID 12 (D): HA 4.951 4.951 5.020 -0.069 RESID 12 (D): CA 50.599 50.599 51.559 -0.960 RESID 12 (D): CB 41.388 41.388 43.681 -2.293 RESID 12 (D): H 8.313 8.313 8.118 0.195 RESID 13 (P): C 177.705 177.705 177.544 0.161 RESID 13 (P): CA 64.739 64.739 64.140 0.599 RESID 13 (P): CB 31.622 31.622 32.002 -0.380 RESID 14 (T): N 109.188 109.188 115.385 -6.197 RESID 14 (T): HA 4.252 4.252 3.992 0.260 RESID 14 (T): C 176.733 176.733 175.213 1.520 RESID 14 (T): CA 63.996 63.996 65.591 -1.595 RESID 14 (T): CB 69.270 69.270 68.868 0.401 RESID 14 (T): H 8.413 8.413 7.895 0.518 RESID 15 (T): N 108.904 108.904 108.298 0.606 RESID 15 (T): HA 4.733 4.733 4.486 0.247 RESID 15 (T): C 177.174 177.174 174.526 2.648 RESID 15 (T): CA 61.589 61.589 60.977 0.612 RESID 15 (T): CB 70.654 70.654 70.374 0.280 RESID 15 (T): H 7.413 7.413 7.854 -0.441 RESID 16 (V): N 122.387 122.387 123.344 -0.957 RESID 16 (V): HA 4.198 4.198 3.793 0.405 RESID 16 (V): C 175.683 175.683 175.428 0.255 RESID 16 (V): CA 64.452 64.452 64.428 0.024 RESID 16 (V): CB 31.501 31.501 31.987 -0.486 RESID 16 (V): H 7.143 7.143 7.424 -0.281 RESID 17 (R): N 115.917 115.917 114.684 1.233 RESID 17 (R): HA 4.271 4.271 4.373 -0.102 RESID 17 (R): C 175.861 175.861 178.300 -2.439 RESID 17 (R): CA 57.050 57.050 58.032 -0.982 RESID 17 (R): CB 30.026 30.026 30.345 -0.319 RESID 17 (R): H 8.227 8.227 8.226 0.001 RESID 18 (Q): N 117.044 117.044 118.206 -1.162 RESID 18 (Q): HA 4.399 4.399 4.283 0.116 RESID 18 (Q): C 175.506 175.506 175.786 -0.280 RESID 18 (Q): CA 57.139 57.139 57.526 -0.387 RESID 18 (Q): CB 30.809 30.809 29.597 1.212 RESID 18 (Q): H 7.765 7.765 8.140 -0.375 RESID 19 (E): N 118.659 118.659 117.067 1.592 RESID 19 (E): HA 4.559 4.559 4.576 -0.017 RESID 19 (E): C 175.081 175.081 175.114 -0.033 RESID 19 (E): CA 55.182 55.182 55.596 -0.414 RESID 19 (E): CB 32.391 32.391 33.063 -0.672 RESID 19 (E): H 8.070 8.070 8.394 -0.324 RESID 20 (G): N 113.694 113.694 109.849 3.845 RESID 20 (G): C 174.150 174.150 172.629 1.521 RESID 20 (G): CA 44.548 44.548 44.715 -0.167 RESID 20 (G): H 8.933 8.933 8.222 0.711 RESID 21 (P): HA 3.673 3.673 4.201 -0.528 RESID 21 (P): C 176.703 176.703 177.133 -0.430 RESID 21 (P): CA 64.881 64.881 64.707 0.174 RESID 21 (P): CB 30.037 30.037 31.096 -1.059 RESID 22 (W): N 117.898 117.898 115.900 1.998 RESID 22 (W): HA 4.315 4.315 4.691 -0.376 RESID 22 (W): C 174.965 174.965 176.418 -1.453 RESID 22 (W): CA 60.521 60.521 57.779 2.742 RESID 22 (W): CB 29.271 29.271 28.573 0.698 RESID 22 (W): H 8.759 8.759 8.162 0.597 RESID 23 (A): N 120.887 120.887 121.727 -0.840 RESID 23 (A): HA 3.924 3.924 4.596 -0.672 RESID 23 (A): C 177.520 177.520 178.107 -0.587 RESID 23 (A): CA 54.781 54.781 53.132 1.649 RESID 23 (A): CB 18.548 18.548 19.754 -1.206 RESID 23 (A): H 7.232 7.232 7.096 0.136 RESID 24 (D): N 115.176 115.176 117.910 -2.734 RESID 24 (D): HA 5.186 5.186 5.118 0.068 RESID 24 (D): C 176.860 176.860 175.252 1.608 RESID 24 (D): CA 49.620 49.620 51.146 -1.526 RESID 24 (D): CB 41.487 41.487 42.888 -1.401 RESID 24 (D): H 7.718 7.718 7.488 0.230 RESID 25 (P): HA 4.299 4.299 4.408 -0.109 RESID 25 (P): C 177.445 177.445 177.120 0.325 RESID 25 (P): CA 64.481 64.481 64.672 -0.191 RESID 25 (P): CB 31.896 31.896 32.072 -0.176 RESID 26 (A): N 120.150 120.150 121.505 -1.355 RESID 26 (A): HA 4.305 4.305 4.254 0.051 RESID 26 (A): C 179.061 179.061 178.097 0.964 RESID 26 (A): CA 53.847 53.847 53.983 -0.137 RESID 26 (A): CB 18.252 18.252 18.564 -0.312 RESID 26 (A): H 8.158 8.158 7.891 0.267 RESID 27 (Q): N 117.617 117.617 115.325 2.292 RESID 27 (Q): HA 4.695 4.695 4.528 0.167 RESID 27 (Q): C 175.309 175.309 175.663 -0.354 RESID 27 (Q): CA 54.258 54.258 54.549 -0.291 RESID 27 (Q): CB 28.732 28.732 28.378 0.354 RESID 27 (Q): H 7.732 7.732 7.615 0.117 RESID 28 (A): N 122.069 122.069 122.547 -0.478 RESID 28 (A): HA 4.381 4.381 4.383 -0.002 RESID 28 (A): C 176.358 176.358 176.917 -0.559 RESID 28 (A): CA 55.582 55.582 53.998 1.583 RESID 28 (A): CB 20.921 20.921 20.329 0.592 RESID 28 (A): H 6.996 6.996 7.432 -0.436 RESID 29 (V): N 114.478 114.478 117.606 -3.128 RESID 29 (V): HA 4.707 4.707 4.638 0.069 RESID 29 (V): C 176.252 176.252 175.293 0.959 RESID 29 (V): CA 61.989 61.989 61.712 0.277 RESID 29 (V): CB 31.600 31.600 30.908 0.692 RESID 29 (V): H 7.868 7.868 8.015 -0.147 RESID 30 (V): N 129.718 129.718 126.140 3.578 RESID 30 (V): HA 4.387 4.387 4.464 -0.077 RESID 30 (V): C 175.107 175.107 175.311 -0.204 RESID 30 (V): CA 60.743 60.743 60.224 0.519 RESID 30 (V): CB 35.258 35.258 34.752 0.506 RESID 30 (V): H 9.556 9.556 8.173 1.383 RESID 31 (Q): N 129.372 129.372 125.598 3.774 RESID 31 (Q): HA 4.141 4.141 4.200 -0.059 RESID 31 (Q): C 176.413 176.413 176.135 0.278 RESID 31 (Q): CA 57.050 57.050 56.640 0.410 RESID 31 (Q): CB 27.051 27.051 28.695 -1.644 RESID 31 (Q): H 9.153 9.153 8.813 0.340 RESID 32 (T): N 119.775 119.775 117.561 2.214 RESID 32 (T): HA 4.392 4.392 4.488 -0.096 RESID 32 (T): C 174.102 174.102 175.059 -0.957 RESID 32 (T): CA 61.678 61.678 61.812 -0.134 RESID 32 (T): CB 68.775 68.775 69.997 -1.222 RESID 32 (T): H 8.266 8.266 8.349 -0.083 RESID 33 (G): N 111.761 111.761 110.909 0.852 RESID 33 (G): C 170.586 170.586 173.174 -2.588 RESID 33 (G): CA 45.082 45.082 43.185 1.897 RESID 33 (G): H 7.997 7.997 7.522 0.475 RESID 34 (P): C 176.674 176.674 176.134 0.540 RESID 34 (P): CA 64.881 64.881 64.208 0.673 RESID 34 (P): CB 31.361 31.361 32.095 -0.734 RESID 35 (N): N 117.681 117.681 113.519 4.162 RESID 35 (N): HA 4.854 4.854 4.521 0.333 RESID 35 (N): C 173.262 173.262 172.702 0.560 RESID 35 (N): CA 52.123 52.123 53.410 -1.288 RESID 35 (N): CB 39.756 39.756 38.089 1.667 RESID 35 (N): H 8.649 8.649 8.074 0.575 RESID 36 (Q): N 119.276 119.276 118.272 1.004 RESID 36 (Q): HA 5.567 5.567 5.008 0.559 RESID 36 (Q): C 173.292 173.292 174.561 -1.269 RESID 36 (Q): CA 54.603 54.603 54.723 -0.120 RESID 36 (Q): CB 33.874 33.874 30.881 2.993 RESID 36 (Q): H 6.953 6.953 7.166 -0.213 RESID 37 (Y): N 125.339 125.339 124.818 0.521 RESID 37 (Y): HA 5.064 5.064 4.951 0.113 RESID 37 (Y): C 174.321 174.321 176.107 -1.786 RESID 37 (Y): CA 56.472 56.472 56.476 -0.004 RESID 37 (Y): CB 40.696 40.696 39.912 0.784 RESID 37 (Y): H 8.898 8.898 8.924 -0.026 RESID 38 (T): N 121.935 121.935 121.474 0.461 RESID 38 (T): HA 5.098 5.098 4.485 0.613 RESID 38 (T): C 172.253 172.253 173.683 -1.430 RESID 38 (T): CA 61.589 61.589 62.403 -0.814 RESID 38 (T): CB 69.764 69.764 68.685 1.079 RESID 38 (T): H 9.592 9.592 9.032 0.560 RESID 39 (V): N 126.189 126.189 127.188 -0.999 RESID 39 (V): HA 5.101 5.101 4.116 0.985 RESID 39 (V): C 174.612 174.612 174.458 0.154 RESID 39 (V): CA 59.631 59.631 61.663 -2.032 RESID 39 (V): CB 34.071 34.071 33.014 1.057 RESID 39 (V): H 8.710 8.710 7.707 1.003 RESID 40 (Y): N 130.243 130.243 124.530 5.713 RESID 40 (Y): HA 4.641 4.641 4.905 -0.264 RESID 40 (Y): C 174.840 174.840 175.648 -0.808 RESID 40 (Y): CA 58.652 58.652 56.995 1.657 RESID 40 (Y): CB 36.840 36.840 39.160 -2.320 RESID 40 (Y): H 9.139 9.139 8.409 0.730 RESID 41 (V): N 124.415 124.415 119.486 4.929 RESID 41 (V): HA 5.340 5.340 4.782 0.558 RESID 41 (V): C 175.680 175.680 174.422 1.258 RESID 41 (V): CA 60.254 60.254 60.796 -0.542 RESID 41 (V): CB 34.862 34.862 34.684 0.178 RESID 41 (V): H 8.686 8.686 9.184 -0.498 RESID 42 (L): N 129.148 129.148 127.921 1.227 RESID 42 (L): HA 5.146 5.146 5.089 0.057 RESID 42 (L): C 175.161 175.161 175.135 0.026 RESID 42 (L): CA 52.779 52.779 54.428 -1.649 RESID 42 (L): CB 45.639 45.639 46.356 -0.717 RESID 42 (L): H 9.694 9.694 8.488 1.206 RESID 43 (A): N 130.434 130.434 127.217 3.217 RESID 43 (A): HA 4.722 4.722 4.426 0.296 RESID 43 (A): C 173.292 173.292 174.602 -1.310 RESID 43 (A): CA 50.154 50.154 51.869 -1.715 RESID 43 (A): CB 20.130 20.130 20.871 -0.741 RESID 43 (A): H 8.679 8.679 8.206 0.473 RESID 44 (F): N 118.472 118.472 118.318 0.154 RESID 44 (F): HA 5.209 5.209 5.005 0.204 RESID 44 (F): C 172.698 172.698 174.764 -2.066 RESID 44 (F): CA 54.125 54.125 55.844 -1.719 RESID 44 (F): CB 42.673 42.673 41.394 1.279 RESID 44 (F): H 7.756 7.756 7.396 0.360 RESID 45 (A): N 122.901 122.901 122.663 0.238 RESID 45 (A): HA 3.413 3.413 4.384 -0.971 RESID 45 (A): C 177.267 177.267 176.968 0.299 RESID 45 (A): CA 46.283 46.283 52.518 -6.235 RESID 45 (A): CB 15.780 15.780 18.824 -3.044 RESID 45 (A): H 9.739 9.739 8.770 0.969 RESID 46 (F): N 128.515 128.515 121.348 7.167 RESID 46 (F): HA 5.220 5.220 4.640 0.580 RESID 46 (F): C 173.387 173.387 175.074 -1.687 RESID 46 (F): CA 60.031 60.031 56.579 3.452 RESID 46 (F): CB 40.399 40.399 37.869 2.530 RESID 46 (F): H 7.994 7.994 8.473 -0.479 RESID 47 (G): N 113.741 113.741 112.601 1.140 RESID 47 (G): C 167.774 167.774 172.878 -5.104 RESID 47 (G): CA 45.235 45.235 44.873 0.361 RESID 47 (G): H 7.796 7.796 7.771 0.025 RESID 48 (Y): N 119.637 119.637 118.135 1.502 RESID 48 (Y): HA 5.338 5.338 4.965 0.373 RESID 48 (Y): C 175.042 175.042 174.037 1.005 RESID 48 (Y): CA 56.294 56.294 56.411 -0.117 RESID 48 (Y): CB 41.962 41.962 39.943 2.019 RESID 48 (Y): H 8.370 8.370 8.429 -0.059 RESID 49 (Q): N 121.776 121.776 122.798 -1.022 RESID 49 (Q): HA 4.817 4.817 4.661 0.156 RESID 49 (Q): CA 52.334 52.334 52.940 -0.606 RESID 49 (Q): CB 33.874 33.874 30.063 3.811 RESID 49 (Q): H 9.163 9.163 8.358 0.805 RESID 50 (P): HA 4.742 4.742 4.622 0.120 RESID 50 (P): C 174.271 174.271 176.034 -1.763 RESID 50 (P): CA 62.790 62.790 62.826 -0.036 RESID 50 (P): CB 34.665 34.665 32.358 2.307 RESID 51 (N): N 113.755 113.755 115.833 -2.078 RESID 51 (N): HA 5.080 5.080 5.010 0.070 RESID 51 (N): CA 50.999 50.999 51.425 -0.426 RESID 51 (N): CB 40.696 40.696 38.260 2.436 RESID 51 (N): H 8.229 8.229 8.463 -0.234 RESID 52 (P): HA 5.271 5.271 4.467 0.804 RESID 52 (P): C 176.525 176.525 175.234 1.291 RESID 52 (P): CA 63.591 63.591 63.032 0.559 RESID 52 (P): CB 34.907 34.907 30.398 4.509 RESID 53 (I): N 120.452 120.452 124.097 -3.645 RESID 53 (I): HA 4.066 4.066 4.273 -0.207 RESID 53 (I): C 174.236 174.236 174.577 -0.341 RESID 53 (I): CA 61.500 61.500 60.684 0.816 RESID 53 (I): CB 39.905 39.905 40.633 -0.729 RESID 53 (I): H 8.321 8.321 8.190 0.131 RESID 54 (E): N 129.279 129.279 128.344 0.935 RESID 54 (E): HA 5.467 5.467 4.570 0.897 RESID 54 (E): C 175.598 175.598 174.792 0.806 RESID 54 (E): CA 55.004 55.004 54.908 0.096 RESID 54 (E): CB 30.907 30.907 32.850 -1.943 RESID 54 (E): H 8.458 8.458 8.470 -0.012 RESID 55 (V): N 115.767 115.767 124.721 -8.954 RESID 55 (V): HA 4.656 4.656 4.566 0.090 RESID 55 (V): C 172.453 172.453 173.244 -0.791 RESID 55 (V): CA 56.739 56.739 58.017 -1.278 RESID 55 (V): CB 33.972 33.972 34.572 -0.600 RESID 55 (V): H 8.492 8.492 8.340 0.152 RESID 56 (P): HA 4.667 4.667 4.702 -0.035 RESID 56 (P): C 177.445 177.445 176.855 0.590 RESID 56 (P): CA 61.678 61.678 62.358 -0.680 RESID 56 (P): CB 31.995 31.995 31.603 0.392 RESID 57 (Q): N 122.020 122.020 124.796 -2.776 RESID 57 (Q): HA 3.890 3.890 4.145 -0.255 RESID 57 (Q): C 176.735 176.735 176.903 -0.168 RESID 57 (Q): CA 56.872 56.872 56.469 0.403 RESID 57 (Q): CB 27.842 27.842 28.754 -0.912 RESID 57 (Q): H 8.466 8.466 8.032 0.434 RESID 58 (G): N 112.805 112.805 108.969 3.836 RESID 58 (G): C 172.686 172.686 173.313 -0.627 RESID 58 (G): CA 46.372 46.372 45.345 1.027 RESID 58 (G): H 8.713 8.713 8.615 0.098 RESID 59 (A): N 122.839 122.839 123.332 -0.493 RESID 59 (A): HA 4.551 4.551 4.596 -0.045 RESID 59 (A): C 176.659 176.659 175.551 1.108 RESID 59 (A): CA 50.732 50.732 51.032 -0.300 RESID 59 (A): CB 20.724 20.724 21.724 -1.000 RESID 59 (A): H 6.982 6.982 7.285 -0.303 RESID 60 (E): N 123.390 123.390 120.614 2.776 RESID 60 (E): HA 4.307 4.307 4.398 -0.091 RESID 60 (E): C 173.876 173.876 175.990 -2.114 RESID 60 (E): CA 56.828 56.828 57.211 -0.383 RESID 60 (E): CB 30.314 30.314 30.399 -0.085 RESID 60 (E): H 8.260 8.260 8.196 0.064 RESID 61 (I): N 130.883 130.883 123.700 7.183 RESID 61 (I): HA 4.822 4.822 4.728 0.094 RESID 61 (I): C 175.267 175.267 175.228 0.039 RESID 61 (I): CA 57.423 57.423 58.367 -0.944 RESID 61 (I): CB 35.752 35.752 39.377 -3.625 RESID 61 (I): H 9.103 9.103 8.186 0.917 RESID 62 (V): N 127.879 127.879 127.934 -0.055 RESID 62 (V): HA 4.348 4.348 4.818 -0.470 RESID 62 (V): C 175.598 175.598 175.717 -0.119 RESID 62 (V): CA 60.743 60.743 61.162 -0.419 RESID 62 (V): CB 31.204 31.204 32.089 -0.885 RESID 62 (V): H 8.992 8.992 8.693 0.299 RESID 63 (F): N 125.354 125.354 129.286 -3.932 RESID 63 (F): HA 4.993 4.993 4.476 0.517 RESID 63 (F): C 175.507 175.507 175.199 0.308 RESID 63 (F): CA 57.807 57.807 59.554 -1.748 RESID 63 (F): CB 39.608 39.608 39.892 -0.284 RESID 63 (F): H 9.521 9.521 8.722 0.799 RESID 64 (K): N 123.471 123.471 123.158 0.313 RESID 64 (K): HA 5.093 5.093 5.394 -0.301 RESID 64 (K): C 175.877 175.877 175.685 0.192 RESID 64 (K): CA 54.381 54.381 55.379 -0.998 RESID 64 (K): CB 33.069 33.069 34.229 -1.160 RESID 64 (K): H 8.977 8.977 8.362 0.615 RESID 65 (I): N 125.792 125.792 126.591 -0.799 RESID 65 (I): HA 5.803 5.803 5.144 0.659 RESID 65 (I): C 175.724 175.724 175.079 0.645 RESID 65 (I): CA 59.764 59.764 60.353 -0.589 RESID 65 (I): CB 41.388 41.388 40.332 1.056 RESID 65 (I): H 9.390 9.390 8.246 1.144 RESID 66 (T): N 119.455 119.455 120.536 -1.081 RESID 66 (T): HA 4.583 4.583 4.404 0.179 RESID 66 (T): C 170.978 170.978 172.257 -1.279 RESID 66 (T): CA 61.233 61.233 61.040 0.193 RESID 66 (T): CB 70.456 70.456 69.593 0.863 RESID 66 (T): H 8.176 8.176 7.934 0.242 RESID 67 (S): N 115.523 115.523 121.129 -5.606 RESID 67 (S): HA 6.316 6.316 5.112 1.204 RESID 67 (S): C 174.516 174.516 172.859 1.657 RESID 67 (S): CA 51.222 51.222 55.790 -4.568 RESID 67 (S): CB 66.501 66.501 65.492 1.009 RESID 67 (S): H 7.190 7.190 8.603 -1.413 RESID 68 (P): HA 4.828 4.828 4.310 0.518 RESID 68 (P): C 174.360 174.360 175.693 -1.333 RESID 68 (P): CA 62.568 62.568 64.843 -2.275 RESID 68 (P): CB 32.489 32.489 31.989 0.499 RESID 69 (D): N 120.505 120.505 117.904 2.601 RESID 69 (D): HA 4.748 4.748 4.855 -0.107 RESID 69 (D): C 173.775 173.775 174.191 -0.416 RESID 69 (D): CA 55.449 55.449 54.184 1.265 RESID 69 (D): CB 41.981 41.981 40.822 1.159 RESID 69 (D): H 8.594 8.594 8.491 0.103 RESID 70 (V): N 120.074 120.074 116.180 3.894 RESID 70 (V): HA 4.574 4.574 4.352 0.222 RESID 70 (V): C 174.866 174.866 174.476 0.390 RESID 70 (V): CA 59.231 59.231 59.825 -0.594 RESID 70 (V): CB 35.060 35.060 34.661 0.399 RESID 70 (V): H 10.855 10.855 7.705 3.150 RESID 71 (I): N 121.272 121.272 122.184 -0.912 RESID 71 (I): HA 4.438 4.438 4.017 0.421 RESID 71 (I): CA 62.434 62.434 60.987 1.447 RESID 71 (I): CB 38.521 38.521 37.484 1.037 RESID 71 (I): H 7.670 7.670 8.179 -0.509 RESID 73 (G): C 172.580 172.580 172.718 -0.138 RESID 73 (G): CA 44.414 44.414 44.466 -0.052 RESID 74 (F): N 123.714 123.714 116.906 6.808 RESID 74 (F): HA 4.285 4.285 5.084 -0.799 RESID 74 (F): C 171.502 171.502 174.427 -2.925 RESID 74 (F): CA 58.697 58.697 55.461 3.236 RESID 74 (F): CB 40.795 40.795 41.427 -0.632 RESID 74 (F): H 8.712 8.712 7.319 1.393 RESID 75 (H): N 124.835 124.835 118.581 6.254 RESID 75 (H): HA 5.458 5.458 4.773 0.685 RESID 75 (H): C 172.817 172.817 174.708 -1.891 RESID 75 (H): CA 52.423 52.423 53.855 -1.432 RESID 75 (H): CB 29.523 29.523 28.692 0.831 RESID 75 (H): H 7.786 7.786 8.555 -0.769 RESID 76 (V): N 124.569 124.569 125.599 -1.030 RESID 76 (V): HA 4.293 4.293 3.603 0.690 RESID 76 (V): C 175.843 175.843 175.849 -0.006 RESID 76 (V): CA 60.699 60.699 62.141 -1.442 RESID 76 (V): CB 30.368 30.368 31.777 -1.409 RESID 76 (V): H 6.558 6.558 7.933 -1.375 RESID 77 (E): N 132.091 132.091 128.114 3.977 RESID 77 (E): HA 3.889 3.889 3.998 -0.109 RESID 77 (E): C 176.941 176.941 177.948 -1.007 RESID 77 (E): CA 58.697 58.697 57.324 1.373 RESID 77 (E): CB 30.215 30.215 29.942 0.273 RESID 77 (E): H 8.977 8.977 8.179 0.798 RESID 78 (G): N 111.143 111.143 106.841 4.302 RESID 78 (G): C 174.152 174.152 174.179 -0.027 RESID 78 (G): CA 45.260 45.260 45.514 -0.254 RESID 78 (G): H 8.052 8.052 8.852 -0.800 RESID 79 (T): N 109.705 109.705 116.420 -6.715 RESID 79 (T): HA 4.949 4.949 4.537 0.412 RESID 79 (T): C 173.397 173.397 173.540 -0.143 RESID 79 (T): CA 60.076 60.076 60.686 -0.610 RESID 79 (T): CB 72.829 72.829 70.881 1.948 RESID 79 (T): H 7.810 7.810 7.598 0.212 RESID 80 (N): N 116.427 116.427 120.270 -3.843 RESID 80 (N): HA 4.920 4.920 4.727 0.193 RESID 80 (N): C 175.665 175.665 174.397 1.268 RESID 80 (N): CA 52.023 52.023 52.835 -0.812 RESID 80 (N): CB 37.532 37.532 37.572 -0.039 RESID 80 (N): H 7.856 7.856 8.698 -0.842 RESID 81 (I): N 121.552 121.552 122.056 -0.504 RESID 81 (I): HA 3.797 3.797 4.069 -0.272 RESID 81 (I): C 176.564 176.564 174.906 1.658 RESID 81 (I): CA 62.523 62.523 61.479 1.044 RESID 81 (I): CB 38.101 38.101 38.442 -0.341 RESID 81 (I): H 8.493 8.493 7.443 1.050 RESID 82 (N): N 131.507 131.507 128.746 2.761 RESID 82 (N): HA 5.151 5.151 4.870 0.281 RESID 82 (N): C 173.025 173.025 174.169 -1.144 RESID 82 (N): CA 54.267 54.267 51.623 2.644 RESID 82 (N): CB 39.806 39.806 39.109 0.697 RESID 82 (N): H 8.911 8.911 8.406 0.505 RESID 83 (V): N 120.866 120.866 118.834 2.032 RESID 83 (V): HA 4.665 4.665 4.426 0.239 RESID 83 (V): C 173.954 173.954 174.714 -0.760 RESID 83 (V): CA 60.120 60.120 61.243 -1.123 RESID 83 (V): CB 35.653 35.653 33.101 2.552 RESID 83 (V): H 8.356 8.356 8.245 0.111 RESID 84 (E): N 125.997 125.997 125.339 0.658 RESID 84 (E): HA 4.587 4.587 4.650 -0.063 RESID 84 (E): C 174.600 174.600 174.203 0.397 RESID 84 (E): CA 56.027 56.027 55.816 0.211 RESID 84 (E): CB 30.809 30.809 30.900 -0.091 RESID 84 (E): H 8.534 8.534 8.415 0.119 RESID 85 (V): N 125.888 125.888 122.606 3.282 RESID 85 (V): HA 4.049 4.049 4.225 -0.176 RESID 85 (V): C 173.256 173.256 174.925 -1.669 RESID 85 (V): CA 61.517 61.517 61.101 0.416 RESID 85 (V): CB 32.786 32.786 35.004 -2.218 RESID 85 (V): H 8.782 8.782 8.033 0.749 RESID 86 (L): N 128.745 128.745 124.941 3.804 RESID 86 (L): HA 4.801 4.801 4.347 0.454 RESID 86 (L): CA 51.934 51.934 53.692 -1.758 RESID 86 (L): CB 42.410 42.410 41.566 0.844 RESID 86 (L): H 9.131 9.131 8.414 0.717 RESID 87 (P): HA 4.664 4.664 4.413 0.251 RESID 87 (P): C 178.454 178.454 177.644 0.810 RESID 87 (P): CA 62.612 62.612 63.012 -0.400 RESID 87 (P): CB 31.205 31.205 32.382 -1.177 RESID 88 (G): N 112.804 112.804 108.315 4.489 RESID 88 (G): C 173.451 173.451 173.356 0.095 RESID 88 (G): CA 45.082 45.082 45.161 -0.079 RESID 88 (G): H 9.103 9.103 8.648 0.455 RESID 89 (E): N 118.355 118.355 118.343 0.012 RESID 89 (E): HA 5.100 5.100 4.556 0.544 RESID 89 (E): C 176.719 176.719 174.484 2.235 RESID 89 (E): CA 54.247 54.247 55.058 -0.811 RESID 89 (E): CB 32.863 32.863 32.758 0.105 RESID 89 (E): H 7.764 7.764 7.581 0.183 RESID 90 (V): N 127.142 127.142 125.858 1.284 RESID 90 (V): HA 4.500 4.500 4.642 -0.142 RESID 90 (V): C 176.838 176.838 175.251 1.587 RESID 90 (V): CA 61.856 61.856 60.993 0.863 RESID 90 (V): CB 33.138 33.138 32.394 0.744 RESID 90 (V): H 8.830 8.830 8.019 0.811 RESID 91 (S): N 127.859 127.859 125.530 2.329 RESID 91 (S): HA 4.924 4.924 4.687 0.237 RESID 91 (S): C 173.015 173.015 173.942 -0.927 RESID 91 (S): CA 58.118 58.118 57.508 0.610 RESID 91 (S): CB 63.931 63.931 65.079 -1.148 RESID 91 (S): H 9.710 9.710 8.425 1.285 RESID 92 (T): N 122.627 122.627 123.710 -1.083 RESID 92 (T): HA 5.682 5.682 5.050 0.632 RESID 92 (T): C 174.480 174.480 174.171 0.309 RESID 92 (T): CA 61.856 61.856 62.365 -0.509 RESID 92 (T): CB 70.160 70.160 69.383 0.777 RESID 92 (T): H 8.864 8.864 8.586 0.278 RESID 93 (V): N 126.698 126.698 127.188 -0.490 RESID 93 (V): HA 4.507 4.507 4.369 0.138 RESID 93 (V): C 173.002 173.002 174.392 -1.390 RESID 93 (V): CA 60.654 60.654 61.713 -1.059 RESID 93 (V): CB 35.653 35.653 34.613 1.040 RESID 93 (V): H 8.806 8.806 8.838 -0.032 RESID 94 (R): N 126.396 126.396 124.555 1.841 RESID 94 (R): HA 5.890 5.890 5.413 0.477 RESID 94 (R): C 175.885 175.885 175.436 0.449 RESID 94 (R): CA 54.381 54.381 54.617 -0.236 RESID 94 (R): CB 32.588 32.588 30.875 1.713 RESID 94 (R): H 8.630 8.630 8.677 -0.047 RESID 95 (Y): N 126.390 126.390 126.948 -0.558 RESID 95 (Y): HA 4.320 4.320 4.692 -0.372 RESID 95 (Y): C 172.683 172.683 173.793 -1.110 RESID 95 (Y): CA 59.586 59.586 57.923 1.663 RESID 95 (Y): CB 44.453 44.453 42.075 2.378 RESID 95 (Y): H 9.623 9.623 8.376 1.247 RESID 96 (T): N 121.396 121.396 121.725 -0.329 RESID 96 (T): HA 4.684 4.684 4.687 -0.003 RESID 96 (T): C 172.729 172.729 172.786 -0.057 RESID 96 (T): CA 61.322 61.322 61.007 0.315 RESID 96 (T): CB 70.160 70.160 70.768 -0.608 RESID 96 (T): H 6.742 6.742 7.892 -1.150 RESID 97 (F): N 126.539 126.539 125.354 1.185 RESID 97 (F): HA 4.453 4.453 4.695 -0.242 RESID 97 (F): C 176.075 176.075 176.007 0.068 RESID 97 (F): CA 58.207 58.207 57.472 0.735 RESID 97 (F): CB 39.908 39.908 41.377 -1.469 RESID 97 (F): H 8.933 8.933 8.613 0.320 RESID 98 (K): N 123.417 123.417 119.608 3.809 RESID 98 (K): HA 4.393 4.393 4.512 -0.119 RESID 98 (K): C 175.939 175.939 176.235 -0.296 RESID 98 (K): CA 56.783 56.783 56.158 0.625 RESID 98 (K): CB 32.984 32.984 34.066 -1.082 RESID 98 (K): H 8.604 8.604 8.971 -0.367 RESID 99 (R): N 118.424 118.424 119.550 -1.126 RESID 99 (R): HA 5.020 5.020 4.660 0.360 RESID 99 (R): C 174.332 174.332 173.422 0.910 RESID 99 (R): CA 52.601 52.601 53.716 -1.115 RESID 99 (R): CB 31.600 31.600 31.613 -0.012 RESID 99 (R): H 7.801 7.801 7.756 0.045 RESID 100 (P): HA 4.383 4.383 4.267 0.116 RESID 100 (P): C 175.190 175.190 176.341 -1.151 RESID 100 (P): CA 62.568 62.568 62.555 0.013 RESID 100 (P): CB 32.588 32.588 32.093 0.495 RESID 101 (G): N 108.626 108.626 108.685 -0.059 RESID 101 (G): C 171.375 171.375 171.843 -0.468 RESID 101 (G): CA 44.103 44.103 45.056 -0.953 RESID 101 (G): H 8.685 8.685 7.651 1.034 RESID 102 (E): N 119.327 119.327 122.829 -3.502 RESID 102 (E): HA 5.151 5.151 4.604 0.547 RESID 102 (E): C 176.066 176.066 175.130 0.936 RESID 102 (E): CA 55.404 55.404 55.047 0.357 RESID 102 (E): CB 31.204 31.204 31.567 -0.363 RESID 102 (E): H 8.144 8.144 8.354 -0.210 RESID 103 (Y): N 125.807 125.807 121.383 4.424 RESID 103 (Y): HA 4.646 4.646 4.960 -0.314 RESID 103 (Y): C 174.711 174.711 173.661 1.050 RESID 103 (Y): CA 56.338 56.338 56.708 -0.370 RESID 103 (Y): CB 40.189 40.189 40.526 -0.337 RESID 103 (Y): H 9.687 9.687 8.762 0.925 RESID 104 (R): N 124.463 124.463 121.745 2.718 RESID 104 (R): HA 4.627 4.627 5.075 -0.448 RESID 104 (R): C 174.570 174.570 175.425 -0.855 RESID 104 (R): CA 56.765 56.765 54.858 1.907 RESID 104 (R): CB 31.698 31.698 32.784 -1.086 RESID 104 (R): H 8.902 8.902 8.147 0.755 RESID 105 (I): N 124.589 124.589 119.762 4.827 RESID 105 (I): HA 4.369 4.369 3.957 0.412 RESID 105 (I): C 175.576 175.576 174.244 1.332 RESID 105 (I): CA 59.935 59.935 62.228 -2.293 RESID 105 (I): CB 39.811 39.811 38.581 1.230 RESID 105 (I): H 8.289 8.289 8.288 0.001 RESID 106 (I): N 121.777 121.777 124.607 -2.830 RESID 106 (I): HA 5.038 5.038 4.876 0.162 RESID 106 (I): CA 59.223 59.223 59.846 -0.623 RESID 106 (I): CB 42.475 42.475 39.699 2.776 RESID 106 (I): H 8.765 8.765 8.677 0.088 RESID 109 (Q): HA 4.122 4.122 4.412 -0.290 RESID 109 (Q): C 175.724 175.724 175.019 0.705 RESID 109 (Q): CA 56.472 56.472 55.821 0.651 RESID 109 (Q): CB 29.128 29.128 30.415 -1.287 RESID 110 (Y): N 120.856 120.856 120.524 0.332 RESID 110 (Y): HA 4.489 4.489 4.241 0.248 RESID 110 (Y): CA 57.985 57.985 59.117 -1.132 RESID 110 (Y): CB 37.927 37.927 38.115 -0.189 RESID 110 (Y): H 8.191 8.191 8.656 -0.465 RESID 111 (C): N 120.561 120.561 122.612 -2.051 RESID 111 (C): HA 4.383 4.383 4.434 -0.051 RESID 111 (C): C 174.692 174.692 175.490 -0.798 RESID 111 (C): CA 58.617 58.617 60.438 -1.821 RESID 111 (C): CB 27.976 27.976 27.921 0.055 RESID 111 (C): H 8.166 8.166 8.734 -0.568 RESID 112 (G): N 111.467 111.467 109.425 2.042 RESID 112 (G): C 173.900 173.900 173.735 0.165 RESID 112 (G): CA 45.145 45.145 44.983 0.162 RESID 112 (G): H 8.239 8.239 7.958 0.281 RESID 113 (L): N 122.150 122.150 118.244 3.906 RESID 113 (L): HA 4.324 4.324 4.274 0.050 RESID 113 (L): C 178.068 178.068 178.219 -0.151 RESID 113 (L): CA 55.718 55.718 56.109 -0.391 RESID 113 (L): CB 42.079 42.079 42.104 -0.025 RESID 113 (L): H 8.179 8.179 7.494 0.685 RESID 114 (G): N 109.278 109.278 107.887 1.391 RESID 114 (G): C 174.142 174.142 174.820 -0.678 RESID 114 (G): CA 45.349 45.349 46.111 -0.762 RESID 114 (G): H 8.393 8.393 8.537 -0.144 RESID 117 (N): N 120.387 120.387 117.490 2.897 RESID 117 (N): HA 4.678 4.678 4.317 0.361 RESID 117 (N): C 174.422 174.422 174.934 -0.512 RESID 117 (N): CA 53.179 53.179 54.045 -0.867 RESID 117 (N): CB 39.015 39.015 38.451 0.564 RESID 117 (N): H 8.522 8.522 8.450 0.072 RESID 118 (M): N 120.526 120.526 119.120 1.406 RESID 118 (M): C 173.321 173.321 175.240 -1.919 RESID 118 (M): CA 55.360 55.360 55.384 -0.024 RESID 118 (M): CB 34.467 34.467 32.931 1.536 RESID 118 (M): H 7.981 7.981 8.291 -0.310 RESID 119 (F): N 119.704 119.704 119.264 0.440 RESID 119 (F): HA 5.822 5.822 4.685 1.137 RESID 119 (F): C 174.894 174.894 176.375 -1.481 RESID 119 (F): CA 56.116 56.116 57.221 -1.105 RESID 119 (F): CB 42.377 42.377 39.401 2.976 RESID 119 (F): H 8.068 8.068 8.027 0.041 RESID 120 (G): N 109.869 109.869 111.564 -1.695 RESID 120 (G): C 172.817 172.817 173.163 -0.346 RESID 120 (G): CA 44.281 44.281 44.619 -0.338 RESID 120 (G): H 8.984 8.984 8.686 0.298 RESID 121 (T): N 115.820 115.820 115.062 0.758 RESID 121 (T): HA 5.068 5.068 4.452 0.616 RESID 121 (T): C 173.062 173.062 173.005 0.057 RESID 121 (T): CA 62.745 62.745 62.286 0.459 RESID 121 (T): CB 72.533 72.533 70.687 1.846 RESID 121 (T): H 8.123 8.123 8.200 -0.077 RESID 122 (I): N 127.420 127.420 127.348 0.072 RESID 122 (I): HA 4.835 4.835 4.245 0.590 RESID 122 (I): C 174.260 174.260 172.628 1.632 RESID 122 (I): CA 60.076 60.076 60.627 -0.550 RESID 122 (I): CB 40.399 40.399 42.246 -1.847 RESID 122 (I): H 9.152 9.152 8.780 0.372 RESID 123 (V): N 130.032 130.032 126.053 3.979 RESID 123 (V): HA 4.379 4.379 4.236 0.143 RESID 123 (V): C 174.012 174.012 173.382 0.630 RESID 123 (V): CA 61.811 61.811 59.209 2.602 RESID 123 (V): CB 33.280 33.280 35.511 -2.231 RESID 123 (V): H 9.601 9.601 8.259 1.342 RESID 124 (V): N 128.765 128.765 128.470 0.295 RESID 124 (V): HA 4.699 4.699 4.553 0.146 RESID 124 (V): C 177.239 177.239 175.376 1.863 RESID 124 (V): CA 60.565 60.565 61.135 -0.570 RESID 124 (V): CB 31.303 31.303 32.651 -1.348 RESID 124 (V): H 9.056 9.056 8.205 0.851 RESID 125 (K): N 129.953 129.953 128.109 1.844 RESID 125 (K): HA 4.341 4.341 4.585 -0.244 RESID 125 (K): C 175.317 175.317 175.906 -0.589 RESID 125 (K): CA 55.449 55.449 53.962 1.487 RESID 125 (K): CB 33.577 33.577 32.621 0.956 RESID 125 (K): H 8.854 8.854 8.675 0.179 N HA C CA CB H RESID 3 (I): 4.769 -0.139 -0.126 0.049 0.925 -0.032 RESID 4 (P): ----- -0.113 0.018 0.686 -0.100 ----- RESID 5 (A): 4.183 -0.026 0.761 0.839 -0.638 0.399 RESID 6 (G): 3.204 ----- -0.617 -0.108 ----- -0.043 RESID 7 (K): 3.992 0.369 0.834 -0.662 -0.521 0.019 RESID 8 (L): 10.333 0.271 1.740 -1.199 0.531 -0.147 RESID 9 (E): 6.853 -0.204 -0.289 1.968 -1.606 0.065 RESID 10 (R): 0.701 0.500 0.057 -0.682 1.476 0.069 RESID 11 (V): -3.254 -0.202 -1.442 0.076 -0.002 0.076 RESID 12 (D): 6.824 -0.069 ----- -0.960 -2.293 0.195 RESID 13 (P): ----- ----- 0.161 0.599 -0.380 ----- RESID 14 (T): -6.197 0.260 1.520 -1.595 0.401 0.518 RESID 15 (T): 0.606 0.247 2.648 0.612 0.280 -0.441 RESID 16 (V): -0.957 0.405 0.255 0.024 -0.486 -0.281 RESID 17 (R): 1.233 -0.102 -2.439 -0.982 -0.319 0.001 RESID 18 (Q): -1.162 0.116 -0.280 -0.387 1.212 -0.375 RESID 19 (E): 1.592 -0.017 -0.033 -0.414 -0.672 -0.324 RESID 20 (G): 3.845 ----- 1.521 -0.167 ----- 0.711 RESID 21 (P): ----- -0.528 -0.430 0.174 -1.059 ----- RESID 22 (W): 1.998 -0.376 -1.453 2.742 0.698 0.597 RESID 23 (A): -0.840 -0.672 -0.587 1.649 -1.206 0.136 RESID 24 (D): -2.734 0.068 1.608 -1.526 -1.401 0.230 RESID 25 (P): ----- -0.109 0.325 -0.191 -0.176 ----- RESID 26 (A): -1.355 0.051 0.964 -0.137 -0.312 0.267 RESID 27 (Q): 2.292 0.167 -0.354 -0.291 0.354 0.117 RESID 28 (A): -0.478 -0.002 -0.559 1.583 0.592 -0.436 RESID 29 (V): -3.128 0.069 0.959 0.277 0.692 -0.147 RESID 30 (V): 3.578 -0.077 -0.204 0.519 0.506 1.383 RESID 31 (Q): 3.774 -0.059 0.278 0.410 -1.644 0.340 RESID 32 (T): 2.214 -0.096 -0.957 -0.134 -1.222 -0.083 RESID 33 (G): 0.852 ----- -2.588 1.897 ----- 0.475 RESID 34 (P): ----- ----- 0.540 0.673 -0.734 ----- RESID 35 (N): 4.162 0.333 0.560 -1.288 1.667 0.575 RESID 36 (Q): 1.004 0.559 -1.269 -0.120 2.993 -0.213 RESID 37 (Y): 0.521 0.113 -1.786 -0.004 0.784 -0.026 RESID 38 (T): 0.461 0.613 -1.430 -0.814 1.079 0.560 RESID 39 (V): -0.999 0.985 0.154 -2.032 1.057 1.003 RESID 40 (Y): 5.713 -0.264 -0.808 1.657 -2.320 0.730 RESID 41 (V): 4.929 0.558 1.258 -0.542 0.178 -0.498 RESID 42 (L): 1.227 0.057 0.026 -1.649 -0.717 1.206 RESID 43 (A): 3.217 0.296 -1.310 -1.715 -0.741 0.473 RESID 44 (F): 0.154 0.204 -2.066 -1.719 1.279 0.360 RESID 45 (A): 0.238 -0.971 0.299 -6.235 -3.044 0.969 RESID 46 (F): 7.167 0.580 -1.687 3.452 2.530 -0.479 RESID 47 (G): 1.140 ----- -5.104 0.361 ----- 0.025 RESID 48 (Y): 1.502 0.373 1.005 -0.117 2.019 -0.059 RESID 49 (Q): -1.022 0.156 ----- -0.606 3.811 0.805 RESID 50 (P): ----- 0.120 -1.763 -0.036 2.307 ----- RESID 51 (N): -2.078 0.070 ----- -0.426 2.436 -0.234 RESID 52 (P): ----- 0.804 1.291 0.559 4.509 ----- RESID 53 (I): -3.645 -0.207 -0.341 0.816 -0.729 0.131 RESID 54 (E): 0.935 0.897 0.806 0.096 -1.943 -0.012 RESID 55 (V): -8.954 0.090 -0.791 -1.278 -0.600 0.152 RESID 56 (P): ----- -0.035 0.590 -0.680 0.392 ----- RESID 57 (Q): -2.776 -0.255 -0.168 0.403 -0.912 0.434 RESID 58 (G): 3.836 ----- -0.627 1.027 ----- 0.098 RESID 59 (A): -0.493 -0.045 1.108 -0.300 -1.000 -0.303 RESID 60 (E): 2.776 -0.091 -2.114 -0.383 -0.085 0.064 RESID 61 (I): 7.183 0.094 0.039 -0.944 -3.625 0.917 RESID 62 (V): -0.055 -0.470 -0.119 -0.419 -0.885 0.299 RESID 63 (F): -3.932 0.517 0.308 -1.748 -0.284 0.799 RESID 64 (K): 0.313 -0.301 0.192 -0.998 -1.160 0.615 RESID 65 (I): -0.799 0.659 0.645 -0.589 1.056 1.144 RESID 66 (T): -1.081 0.179 -1.279 0.193 0.863 0.242 RESID 67 (S): -5.606 1.204 1.657 -4.568 1.009 -1.413 RESID 68 (P): ----- 0.518 -1.333 -2.275 0.499 ----- RESID 69 (D): 2.601 -0.107 -0.416 1.265 1.159 0.103 RESID 70 (V): 3.894 0.222 0.390 -0.594 0.399 3.150 RESID 71 (I): -0.912 0.421 ----- 1.447 1.037 -0.509 RESID 73 (G): ----- ----- -0.138 -0.052 ----- ----- RESID 74 (F): 6.808 -0.799 -2.925 3.236 -0.632 1.393 RESID 75 (H): 6.254 0.685 -1.891 -1.432 0.831 -0.769 RESID 76 (V): -1.030 0.690 -0.006 -1.442 -1.409 -1.375 RESID 77 (E): 3.977 -0.109 -1.007 1.373 0.273 0.798 RESID 78 (G): 4.302 ----- -0.027 -0.254 ----- -0.800 RESID 79 (T): -6.715 0.412 -0.143 -0.610 1.948 0.212 RESID 80 (N): -3.843 0.193 1.268 -0.812 -0.039 -0.842 RESID 81 (I): -0.504 -0.272 1.658 1.044 -0.341 1.050 RESID 82 (N): 2.761 0.281 -1.144 2.644 0.697 0.505 RESID 83 (V): 2.032 0.239 -0.760 -1.123 2.552 0.111 RESID 84 (E): 0.658 -0.063 0.397 0.211 -0.091 0.119 RESID 85 (V): 3.282 -0.176 -1.669 0.416 -2.218 0.749 RESID 86 (L): 3.804 0.454 ----- -1.758 0.844 0.717 RESID 87 (P): ----- 0.251 0.810 -0.400 -1.177 ----- RESID 88 (G): 4.489 ----- 0.095 -0.079 ----- 0.455 RESID 89 (E): 0.012 0.544 2.235 -0.811 0.105 0.183 RESID 90 (V): 1.284 -0.142 1.587 0.863 0.744 0.811 RESID 91 (S): 2.329 0.237 -0.927 0.610 -1.148 1.285 RESID 92 (T): -1.083 0.632 0.309 -0.509 0.777 0.278 RESID 93 (V): -0.490 0.138 -1.390 -1.059 1.040 -0.032 RESID 94 (R): 1.841 0.477 0.449 -0.236 1.713 -0.047 RESID 95 (Y): -0.558 -0.372 -1.110 1.663 2.378 1.247 RESID 96 (T): -0.329 -0.003 -0.057 0.315 -0.608 -1.150 RESID 97 (F): 1.185 -0.242 0.068 0.735 -1.469 0.320 RESID 98 (K): 3.809 -0.119 -0.296 0.625 -1.082 -0.367 RESID 99 (R): -1.126 0.360 0.910 -1.115 -0.012 0.045 RESID 100 (P): ----- 0.116 -1.151 0.013 0.495 ----- RESID 101 (G): -0.059 ----- -0.468 -0.953 ----- 1.034 RESID 102 (E): -3.502 0.547 0.936 0.357 -0.363 -0.210 RESID 103 (Y): 4.424 -0.314 1.050 -0.370 -0.337 0.925 RESID 104 (R): 2.718 -0.448 -0.855 1.907 -1.086 0.755 RESID 105 (I): 4.827 0.412 1.332 -2.293 1.230 0.001 RESID 106 (I): -2.830 0.162 ----- -0.623 2.776 0.088 RESID 109 (Q): ----- -0.290 0.705 0.651 -1.287 ----- RESID 110 (Y): 0.332 0.248 ----- -1.132 -0.189 -0.465 RESID 111 (C): -2.051 -0.051 -0.798 -1.821 0.055 -0.568 RESID 112 (G): 2.042 ----- 0.165 0.162 ----- 0.281 RESID 113 (L): 3.906 0.050 -0.151 -0.391 -0.025 0.685 RESID 114 (G): 1.391 ----- -0.678 -0.762 ----- -0.144 RESID 117 (N): 2.897 0.361 -0.512 -0.867 0.564 0.072 RESID 118 (M): 1.406 ----- -1.919 -0.024 1.536 -0.310 RESID 119 (F): 0.440 1.137 -1.481 -1.105 2.976 0.041 RESID 120 (G): -1.695 ----- -0.346 -0.338 ----- 0.298 RESID 121 (T): 0.758 0.616 0.057 0.459 1.846 -0.077 RESID 122 (I): 0.072 0.590 1.632 -0.550 -1.847 0.372 RESID 123 (V): 3.979 0.143 0.630 2.602 -2.231 1.342 RESID 124 (V): 0.295 0.146 1.863 -0.570 -1.348 0.851 RESID 125 (K): 1.844 -0.244 -0.589 1.487 0.956 0.179 DATA CS_STAT_INFO N RMS: 3.555 ppm Count: 126 Average Difference: -1.418 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 126 Average Difference: -0.141 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 112 Average Difference: 0.128 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 119 Average Difference: 0.145 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 107 Average Difference: -0.147 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 126 Average Difference: -0.231 +/- 0.687 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 121.265 4.872 RESID 2 (V): HA 4.026 4.026 3.896 0.130 RESID 2 (V): C 176.484 176.484 174.125 2.359 RESID 2 (V): CA 62.568 62.568 62.605 -0.037 RESID 2 (V): CB 32.391 32.391 30.942 1.448 RESID 2 (V): H 8.035 8.035 7.901 0.134 RESID 3 (I): N 124.059 124.059 120.901 3.158 RESID 3 (I): HA 4.495 4.495 4.731 -0.236 RESID 3 (I): C 174.606 174.606 174.518 0.088 RESID 3 (I): CA 58.385 58.385 58.364 0.021 RESID 3 (I): CB 38.521 38.521 38.737 -0.216 RESID 3 (I): H 7.856 7.856 7.737 0.119 RESID 4 (P): HA 4.373 4.373 4.456 -0.083 RESID 4 (P): C 176.585 176.585 175.737 0.848 RESID 4 (P): CA 63.190 63.190 62.751 0.439 RESID 4 (P): CB 31.964 31.964 32.223 -0.259 RESID 5 (A): N 125.371 125.371 122.842 2.529 RESID 5 (A): HA 4.287 4.287 4.324 -0.037 RESID 5 (A): C 178.454 178.454 178.536 -0.082 RESID 5 (A): CA 52.735 52.735 53.194 -0.459 RESID 5 (A): CB 19.043 19.043 19.238 -0.195 RESID 5 (A): H 8.458 8.458 8.534 -0.076 RESID 6 (G): N 108.626 108.626 105.210 3.416 RESID 6 (G): C 173.996 173.996 173.995 0.001 RESID 6 (G): CA 45.171 45.171 45.276 -0.105 RESID 6 (G): H 8.378 8.378 8.207 0.171 RESID 7 (K): N 121.320 121.320 119.887 1.433 RESID 7 (K): HA 4.329 4.329 4.456 -0.127 RESID 7 (K): C 176.362 176.362 175.378 0.984 RESID 7 (K): CA 56.116 56.116 56.031 0.085 RESID 7 (K): CB 32.984 32.984 35.110 -2.126 RESID 7 (K): H 7.976 7.976 7.791 0.185 RESID 8 (L): N 124.548 124.548 118.613 5.935 RESID 8 (L): HA 4.391 4.391 4.139 0.252 RESID 8 (L): C 176.772 176.772 174.824 1.948 RESID 8 (L): CA 55.182 55.182 55.563 -0.382 RESID 8 (L): CB 42.475 42.475 42.132 0.343 RESID 8 (L): H 8.283 8.283 8.608 -0.325 RESID 9 (E): N 124.888 124.888 120.322 4.566 RESID 9 (E): HA 4.390 4.390 4.666 -0.276 RESID 9 (E): C 174.919 174.919 175.304 -0.385 RESID 9 (E): CA 56.472 56.472 55.128 1.344 RESID 9 (E): CB 30.611 30.611 33.254 -2.643 RESID 9 (E): H 8.679 8.679 8.681 -0.002 RESID 10 (R): N 123.557 123.557 122.039 1.518 RESID 10 (R): HA 4.972 4.972 4.479 0.493 RESID 10 (R): C 175.727 175.727 175.757 -0.030 RESID 10 (R): CA 55.085 55.085 55.993 -0.908 RESID 10 (R): CB 32.545 32.545 31.082 1.463 RESID 10 (R): H 8.248 8.248 8.620 -0.372 RESID 11 (V): N 118.077 118.077 119.468 -1.391 RESID 11 (V): HA 4.380 4.380 4.425 -0.045 RESID 11 (V): C 173.297 173.297 174.400 -1.103 RESID 11 (V): CA 59.586 59.586 59.904 -0.318 RESID 11 (V): CB 34.763 34.763 34.822 -0.059 RESID 11 (V): H 8.039 8.039 7.889 0.150 RESID 12 (D): N 123.786 123.786 116.960 6.826 RESID 12 (D): HA 4.951 4.951 5.018 -0.067 RESID 12 (D): CA 50.599 50.599 51.903 -1.304 RESID 12 (D): CB 41.388 41.388 43.798 -2.410 RESID 12 (D): H 8.313 8.313 8.191 0.122 RESID 13 (P): C 177.705 177.705 177.486 0.219 RESID 13 (P): CA 64.739 64.739 64.098 0.641 RESID 13 (P): CB 31.622 31.622 31.982 -0.360 RESID 14 (T): N 109.188 109.188 115.626 -6.438 RESID 14 (T): HA 4.252 4.252 4.043 0.209 RESID 14 (T): C 176.733 176.733 175.372 1.361 RESID 14 (T): CA 63.996 63.996 65.217 -1.221 RESID 14 (T): CB 69.270 69.270 68.949 0.321 RESID 14 (T): H 8.413 8.413 8.158 0.255 RESID 15 (T): N 108.904 108.904 109.411 -0.507 RESID 15 (T): HA 4.733 4.733 4.468 0.265 RESID 15 (T): C 177.174 177.174 173.923 3.251 RESID 15 (T): CA 61.589 61.589 61.490 0.099 RESID 15 (T): CB 70.654 70.654 69.565 1.089 RESID 15 (T): H 7.413 7.413 7.875 -0.462 RESID 16 (V): N 122.387 122.387 123.562 -1.175 RESID 16 (V): HA 4.198 4.198 3.783 0.415 RESID 16 (V): C 175.683 175.683 175.182 0.501 RESID 16 (V): CA 64.452 64.452 65.332 -0.880 RESID 16 (V): CB 31.501 31.501 31.911 -0.410 RESID 16 (V): H 7.143 7.143 7.345 -0.202 RESID 17 (R): N 115.917 115.917 115.744 0.173 RESID 17 (R): HA 4.271 4.271 4.223 0.048 RESID 17 (R): C 175.861 175.861 178.215 -2.354 RESID 17 (R): CA 57.050 57.050 57.837 -0.787 RESID 17 (R): CB 30.026 30.026 29.491 0.535 RESID 17 (R): H 8.227 8.227 8.368 -0.141 RESID 18 (Q): N 117.044 117.044 117.682 -0.638 RESID 18 (Q): HA 4.399 4.399 4.288 0.111 RESID 18 (Q): C 175.506 175.506 175.413 0.093 RESID 18 (Q): CA 57.139 57.139 57.422 -0.283 RESID 18 (Q): CB 30.809 30.809 29.585 1.224 RESID 18 (Q): H 7.765 7.765 8.027 -0.262 RESID 19 (E): N 118.659 118.659 119.285 -0.626 RESID 19 (E): HA 4.559 4.559 4.452 0.107 RESID 19 (E): C 175.081 175.081 174.956 0.125 RESID 19 (E): CA 55.182 55.182 55.517 -0.334 RESID 19 (E): CB 32.391 32.391 31.993 0.398 RESID 19 (E): H 8.070 8.070 7.858 0.212 RESID 20 (G): N 113.694 113.694 112.335 1.359 RESID 20 (G): C 174.150 174.150 172.386 1.764 RESID 20 (G): CA 44.548 44.548 44.719 -0.171 RESID 20 (G): H 8.933 8.933 8.197 0.736 RESID 21 (P): HA 3.673 3.673 4.145 -0.472 RESID 21 (P): C 176.703 176.703 176.298 0.405 RESID 21 (P): CA 64.881 64.881 64.342 0.539 RESID 21 (P): CB 30.037 30.037 31.080 -1.043 RESID 22 (W): N 117.898 117.898 115.710 2.188 RESID 22 (W): HA 4.315 4.315 4.523 -0.208 RESID 22 (W): C 174.965 174.965 176.646 -1.681 RESID 22 (W): CA 60.521 60.521 57.852 2.669 RESID 22 (W): CB 29.271 29.271 28.681 0.590 RESID 22 (W): H 8.759 8.759 8.005 0.754 RESID 23 (A): N 120.887 120.887 121.785 -0.898 RESID 23 (A): HA 3.924 3.924 4.516 -0.592 RESID 23 (A): C 177.520 177.520 178.193 -0.673 RESID 23 (A): CA 54.781 54.781 53.242 1.539 RESID 23 (A): CB 18.548 18.548 19.535 -0.987 RESID 23 (A): H 7.232 7.232 7.079 0.153 RESID 24 (D): N 115.176 115.176 117.766 -2.590 RESID 24 (D): HA 5.186 5.186 5.109 0.077 RESID 24 (D): C 176.860 176.860 175.612 1.248 RESID 24 (D): CA 49.620 49.620 51.186 -1.566 RESID 24 (D): CB 41.487 41.487 42.606 -1.119 RESID 24 (D): H 7.718 7.718 7.506 0.212 RESID 25 (P): HA 4.299 4.299 4.390 -0.091 RESID 25 (P): C 177.445 177.445 177.296 0.149 RESID 25 (P): CA 64.481 64.481 64.723 -0.242 RESID 25 (P): CB 31.896 31.896 32.071 -0.175 RESID 26 (A): N 120.150 120.150 120.726 -0.576 RESID 26 (A): HA 4.305 4.305 4.277 0.028 RESID 26 (A): C 179.061 179.061 178.345 0.716 RESID 26 (A): CA 53.847 53.847 53.735 0.112 RESID 26 (A): CB 18.252 18.252 18.133 0.119 RESID 26 (A): H 8.158 8.158 7.965 0.193 RESID 27 (Q): N 117.617 117.617 116.314 1.303 RESID 27 (Q): HA 4.695 4.695 4.434 0.261 RESID 27 (Q): C 175.309 175.309 176.131 -0.822 RESID 27 (Q): CA 54.258 54.258 54.598 -0.340 RESID 27 (Q): CB 28.732 28.732 28.644 0.088 RESID 27 (Q): H 7.732 7.732 7.421 0.311 RESID 28 (A): N 122.069 122.069 124.326 -2.257 RESID 28 (A): HA 4.381 4.381 4.188 0.193 RESID 28 (A): C 176.358 176.358 177.416 -1.058 RESID 28 (A): CA 55.582 55.582 54.917 0.665 RESID 28 (A): CB 20.921 20.921 19.010 1.911 RESID 28 (A): H 6.996 6.996 7.508 -0.512 RESID 29 (V): N 114.478 114.478 117.618 -3.140 RESID 29 (V): HA 4.707 4.707 4.106 0.601 RESID 29 (V): C 176.252 176.252 175.436 0.816 RESID 29 (V): CA 61.989 61.989 62.228 -0.239 RESID 29 (V): CB 31.600 31.600 31.091 0.509 RESID 29 (V): H 7.868 7.868 8.136 -0.268 RESID 30 (V): N 129.718 129.718 126.038 3.680 RESID 30 (V): HA 4.387 4.387 4.334 0.053 RESID 30 (V): C 175.107 175.107 175.446 -0.339 RESID 30 (V): CA 60.743 60.743 60.458 0.285 RESID 30 (V): CB 35.258 35.258 34.558 0.700 RESID 30 (V): H 9.556 9.556 7.933 1.623 RESID 31 (Q): N 129.372 129.372 127.109 2.263 RESID 31 (Q): HA 4.141 4.141 4.200 -0.059 RESID 31 (Q): C 176.413 176.413 175.961 0.452 RESID 31 (Q): CA 57.050 57.050 57.556 -0.506 RESID 31 (Q): CB 27.051 27.051 28.345 -1.294 RESID 31 (Q): H 9.153 9.153 8.793 0.360 RESID 32 (T): N 119.775 119.775 119.694 0.081 RESID 32 (T): HA 4.392 4.392 4.470 -0.078 RESID 32 (T): C 174.102 174.102 173.960 0.142 RESID 32 (T): CA 61.678 61.678 61.627 0.051 RESID 32 (T): CB 68.775 68.775 70.132 -1.357 RESID 32 (T): H 8.266 8.266 8.313 -0.047 RESID 33 (G): N 111.761 111.761 109.922 1.839 RESID 33 (G): C 170.586 170.586 171.638 -1.052 RESID 33 (G): CA 45.082 45.082 42.760 2.322 RESID 33 (G): H 7.997 7.997 7.514 0.483 RESID 34 (P): C 176.674 176.674 176.542 0.132 RESID 34 (P): CA 64.881 64.881 63.314 1.567 RESID 34 (P): CB 31.361 31.361 31.296 0.065 RESID 35 (N): N 117.681 117.681 120.045 -2.364 RESID 35 (N): HA 4.854 4.854 4.245 0.609 RESID 35 (N): C 173.262 173.262 173.116 0.146 RESID 35 (N): CA 52.123 52.123 54.297 -2.174 RESID 35 (N): CB 39.756 39.756 37.889 1.867 RESID 35 (N): H 8.649 8.649 8.549 0.100 RESID 36 (Q): N 119.276 119.276 113.676 5.600 RESID 36 (Q): HA 5.567 5.567 4.939 0.628 RESID 36 (Q): C 173.292 173.292 173.087 0.205 RESID 36 (Q): CA 54.603 54.603 54.108 0.495 RESID 36 (Q): CB 33.874 33.874 33.120 0.754 RESID 36 (Q): H 6.953 6.953 7.098 -0.145 RESID 37 (Y): N 125.339 125.339 117.392 7.947 RESID 37 (Y): HA 5.064 5.064 4.710 0.354 RESID 37 (Y): C 174.321 174.321 174.873 -0.552 RESID 37 (Y): CA 56.472 56.472 56.548 -0.076 RESID 37 (Y): CB 40.696 40.696 42.392 -1.696 RESID 37 (Y): H 8.898 8.898 8.477 0.421 RESID 38 (T): N 121.935 121.935 120.556 1.379 RESID 38 (T): HA 5.098 5.098 4.536 0.562 RESID 38 (T): C 172.253 172.253 174.160 -1.907 RESID 38 (T): CA 61.589 61.589 62.329 -0.740 RESID 38 (T): CB 69.764 69.764 68.206 1.558 RESID 38 (T): H 9.592 9.592 8.313 1.279 RESID 39 (V): N 126.189 126.189 126.909 -0.720 RESID 39 (V): HA 5.101 5.101 3.968 1.133 RESID 39 (V): C 174.612 174.612 174.469 0.143 RESID 39 (V): CA 59.631 59.631 61.807 -2.176 RESID 39 (V): CB 34.071 34.071 32.830 1.241 RESID 39 (V): H 8.710 8.710 8.131 0.579 RESID 40 (Y): N 130.243 130.243 122.906 7.337 RESID 40 (Y): HA 4.641 4.641 5.327 -0.686 RESID 40 (Y): C 174.840 174.840 175.252 -0.412 RESID 40 (Y): CA 58.652 58.652 56.850 1.802 RESID 40 (Y): CB 36.840 36.840 41.701 -4.861 RESID 40 (Y): H 9.139 9.139 8.481 0.658 RESID 41 (V): N 124.415 124.415 120.333 4.082 RESID 41 (V): HA 5.340 5.340 4.615 0.725 RESID 41 (V): C 175.680 175.680 174.161 1.519 RESID 41 (V): CA 60.254 60.254 61.270 -1.016 RESID 41 (V): CB 34.862 34.862 36.106 -1.244 RESID 41 (V): H 8.686 8.686 9.480 -0.794 RESID 42 (L): N 129.148 129.148 128.127 1.021 RESID 42 (L): HA 5.146 5.146 4.990 0.156 RESID 42 (L): C 175.161 175.161 174.919 0.242 RESID 42 (L): CA 52.779 52.779 54.443 -1.664 RESID 42 (L): CB 45.639 45.639 46.511 -0.872 RESID 42 (L): H 9.694 9.694 8.668 1.026 RESID 43 (A): N 130.434 130.434 127.417 3.017 RESID 43 (A): HA 4.722 4.722 4.539 0.183 RESID 43 (A): C 173.292 173.292 175.160 -1.868 RESID 43 (A): CA 50.154 50.154 51.943 -1.789 RESID 43 (A): CB 20.130 20.130 20.324 -0.194 RESID 43 (A): H 8.679 8.679 8.343 0.336 RESID 44 (F): N 118.472 118.472 118.699 -0.227 RESID 44 (F): HA 5.209 5.209 4.933 0.276 RESID 44 (F): C 172.698 172.698 174.951 -2.253 RESID 44 (F): CA 54.125 54.125 56.369 -2.244 RESID 44 (F): CB 42.673 42.673 41.029 1.645 RESID 44 (F): H 7.756 7.756 7.785 -0.029 RESID 45 (A): N 122.901 122.901 123.312 -0.411 RESID 45 (A): HA 3.413 3.413 4.267 -0.854 RESID 45 (A): C 177.267 177.267 177.021 0.246 RESID 45 (A): CA 46.283 46.283 52.678 -6.396 RESID 45 (A): CB 15.780 15.780 18.575 -2.795 RESID 45 (A): H 9.739 9.739 8.796 0.943 RESID 46 (F): N 128.515 128.515 118.853 9.662 RESID 46 (F): HA 5.220 5.220 4.715 0.505 RESID 46 (F): C 173.387 173.387 175.721 -2.334 RESID 46 (F): CA 60.031 60.031 57.326 2.705 RESID 46 (F): CB 40.399 40.399 39.036 1.363 RESID 46 (F): H 7.994 7.994 8.372 -0.378 RESID 47 (G): N 113.741 113.741 107.830 5.911 RESID 47 (G): C 167.774 167.774 172.054 -4.280 RESID 47 (G): CA 45.235 45.235 44.855 0.381 RESID 47 (G): H 7.796 7.796 7.707 0.089 RESID 48 (Y): N 119.637 119.637 119.863 -0.226 RESID 48 (Y): HA 5.338 5.338 4.441 0.897 RESID 48 (Y): C 175.042 175.042 173.585 1.457 RESID 48 (Y): CA 56.294 56.294 57.547 -1.253 RESID 48 (Y): CB 41.962 41.962 40.975 0.987 RESID 48 (Y): H 8.370 8.370 8.358 0.012 RESID 49 (Q): N 121.776 121.776 122.155 -0.379 RESID 49 (Q): HA 4.817 4.817 4.599 0.218 RESID 49 (Q): CA 52.334 52.334 53.516 -1.181 RESID 49 (Q): CB 33.874 33.874 32.355 1.519 RESID 49 (Q): H 9.163 9.163 7.496 1.667 RESID 50 (P): HA 4.742 4.742 4.525 0.217 RESID 50 (P): C 174.271 174.271 175.761 -1.490 RESID 50 (P): CA 62.790 62.790 62.742 0.048 RESID 50 (P): CB 34.665 34.665 32.340 2.325 RESID 51 (N): N 113.755 113.755 115.144 -1.389 RESID 51 (N): HA 5.080 5.080 4.987 0.093 RESID 51 (N): CA 50.999 50.999 51.523 -0.524 RESID 51 (N): CB 40.696 40.696 38.487 2.209 RESID 51 (N): H 8.229 8.229 8.390 -0.161 RESID 52 (P): HA 5.271 5.271 4.410 0.861 RESID 52 (P): C 176.525 176.525 175.792 0.733 RESID 52 (P): CA 63.591 63.591 62.879 0.712 RESID 52 (P): CB 34.907 34.907 30.406 4.501 RESID 53 (I): N 120.452 120.452 123.784 -3.332 RESID 53 (I): HA 4.066 4.066 4.269 -0.203 RESID 53 (I): C 174.236 174.236 174.800 -0.564 RESID 53 (I): CA 61.500 61.500 60.637 0.863 RESID 53 (I): CB 39.905 39.905 40.138 -0.233 RESID 53 (I): H 8.321 8.321 8.210 0.111 RESID 54 (E): N 129.279 129.279 128.748 0.531 RESID 54 (E): HA 5.467 5.467 4.550 0.917 RESID 54 (E): C 175.598 175.598 174.760 0.838 RESID 54 (E): CA 55.004 55.004 54.979 0.025 RESID 54 (E): CB 30.907 30.907 31.953 -1.046 RESID 54 (E): H 8.458 8.458 8.516 -0.058 RESID 55 (V): N 115.767 115.767 125.499 -9.732 RESID 55 (V): HA 4.656 4.656 4.498 0.158 RESID 55 (V): C 172.453 172.453 173.285 -0.832 RESID 55 (V): CA 56.739 56.739 57.643 -0.904 RESID 55 (V): CB 33.972 33.972 33.834 0.139 RESID 55 (V): H 8.492 8.492 8.544 -0.052 RESID 56 (P): HA 4.667 4.667 4.698 -0.031 RESID 56 (P): C 177.445 177.445 176.790 0.655 RESID 56 (P): CA 61.678 61.678 62.391 -0.712 RESID 56 (P): CB 31.995 31.995 31.707 0.288 RESID 57 (Q): N 122.020 122.020 125.242 -3.222 RESID 57 (Q): HA 3.890 3.890 4.060 -0.170 RESID 57 (Q): C 176.735 176.735 176.865 -0.130 RESID 57 (Q): CA 56.872 56.872 56.444 0.428 RESID 57 (Q): CB 27.842 27.842 28.616 -0.774 RESID 57 (Q): H 8.466 8.466 8.036 0.430 RESID 58 (G): N 112.805 112.805 108.840 3.965 RESID 58 (G): C 172.686 172.686 173.445 -0.759 RESID 58 (G): CA 46.372 46.372 45.325 1.046 RESID 58 (G): H 8.713 8.713 8.235 0.478 RESID 59 (A): N 122.839 122.839 122.140 0.699 RESID 59 (A): HA 4.551 4.551 4.547 0.004 RESID 59 (A): C 176.659 176.659 175.085 1.574 RESID 59 (A): CA 50.732 50.732 50.895 -0.163 RESID 59 (A): CB 20.724 20.724 21.875 -1.151 RESID 59 (A): H 6.982 6.982 7.282 -0.300 RESID 60 (E): N 123.390 123.390 119.533 3.857 RESID 60 (E): HA 4.307 4.307 4.321 -0.014 RESID 60 (E): C 173.876 173.876 175.462 -1.586 RESID 60 (E): CA 56.828 56.828 56.911 -0.083 RESID 60 (E): CB 30.314 30.314 30.877 -0.562 RESID 60 (E): H 8.260 8.260 8.590 -0.330 RESID 61 (I): N 130.883 130.883 123.651 7.232 RESID 61 (I): HA 4.822 4.822 4.591 0.231 RESID 61 (I): C 175.267 175.267 175.027 0.240 RESID 61 (I): CA 57.423 57.423 58.841 -1.418 RESID 61 (I): CB 35.752 35.752 38.992 -3.240 RESID 61 (I): H 9.103 9.103 8.380 0.723 RESID 62 (V): N 127.879 127.879 127.577 0.302 RESID 62 (V): HA 4.348 4.348 4.694 -0.346 RESID 62 (V): C 175.598 175.598 175.666 -0.068 RESID 62 (V): CA 60.743 60.743 61.090 -0.347 RESID 62 (V): CB 31.204 31.204 32.059 -0.855 RESID 62 (V): H 8.992 8.992 8.915 0.077 RESID 63 (F): N 125.354 125.354 129.313 -3.959 RESID 63 (F): HA 4.993 4.993 4.494 0.499 RESID 63 (F): C 175.507 175.507 174.931 0.576 RESID 63 (F): CA 57.807 57.807 59.307 -1.500 RESID 63 (F): CB 39.608 39.608 39.738 -0.130 RESID 63 (F): H 9.521 9.521 8.624 0.897 RESID 64 (K): N 123.471 123.471 122.996 0.475 RESID 64 (K): HA 5.093 5.093 5.285 -0.192 RESID 64 (K): C 175.877 175.877 175.529 0.348 RESID 64 (K): CA 54.381 54.381 55.102 -0.721 RESID 64 (K): CB 33.069 33.069 33.901 -0.832 RESID 64 (K): H 8.977 8.977 8.360 0.617 RESID 65 (I): N 125.792 125.792 124.315 1.477 RESID 65 (I): HA 5.803 5.803 5.461 0.342 RESID 65 (I): C 175.724 175.724 176.196 -0.472 RESID 65 (I): CA 59.764 59.764 59.717 0.047 RESID 65 (I): CB 41.388 41.388 40.677 0.711 RESID 65 (I): H 9.390 9.390 8.800 0.590 RESID 66 (T): N 119.455 119.455 117.987 1.468 RESID 66 (T): HA 4.583 4.583 4.572 0.011 RESID 66 (T): C 170.978 170.978 172.443 -1.465 RESID 66 (T): CA 61.233 61.233 61.642 -0.409 RESID 66 (T): CB 70.456 70.456 69.952 0.504 RESID 66 (T): H 8.176 8.176 8.099 0.077 RESID 67 (S): N 115.523 115.523 120.794 -5.271 RESID 67 (S): HA 6.316 6.316 5.105 1.211 RESID 67 (S): C 174.516 174.516 172.719 1.797 RESID 67 (S): CA 51.222 51.222 55.797 -4.575 RESID 67 (S): CB 66.501 66.501 65.482 1.019 RESID 67 (S): H 7.190 7.190 8.568 -1.378 RESID 68 (P): HA 4.828 4.828 4.290 0.538 RESID 68 (P): C 174.360 174.360 175.643 -1.283 RESID 68 (P): CA 62.568 62.568 64.779 -2.211 RESID 68 (P): CB 32.489 32.489 31.933 0.556 RESID 69 (D): N 120.505 120.505 117.886 2.619 RESID 69 (D): HA 4.748 4.748 4.876 -0.128 RESID 69 (D): C 173.775 173.775 174.415 -0.640 RESID 69 (D): CA 55.449 55.449 54.244 1.205 RESID 69 (D): CB 41.981 41.981 40.461 1.520 RESID 69 (D): H 8.594 8.594 8.324 0.270 RESID 70 (V): N 120.074 120.074 115.952 4.122 RESID 70 (V): HA 4.574 4.574 4.548 0.026 RESID 70 (V): C 174.866 174.866 173.683 1.183 RESID 70 (V): CA 59.231 59.231 60.018 -0.787 RESID 70 (V): CB 35.060 35.060 34.777 0.283 RESID 70 (V): H 10.855 10.855 7.674 3.181 RESID 71 (I): N 121.272 121.272 117.630 3.642 RESID 71 (I): HA 4.438 4.438 4.385 0.053 RESID 71 (I): CA 62.434 62.434 59.722 2.712 RESID 71 (I): CB 38.521 38.521 40.387 -1.866 RESID 71 (I): H 7.670 7.670 8.103 -0.433 RESID 73 (G): C 172.580 172.580 174.061 -1.481 RESID 73 (G): CA 44.414 44.414 45.133 -0.719 RESID 74 (F): N 123.714 123.714 119.957 3.757 RESID 74 (F): HA 4.285 4.285 4.893 -0.608 RESID 74 (F): C 171.502 171.502 173.867 -2.365 RESID 74 (F): CA 58.697 58.697 54.973 3.724 RESID 74 (F): CB 40.795 40.795 40.400 0.395 RESID 74 (F): H 8.712 8.712 7.043 1.669 RESID 75 (H): N 124.835 124.835 120.455 4.380 RESID 75 (H): HA 5.458 5.458 4.837 0.621 RESID 75 (H): C 172.817 172.817 173.884 -1.067 RESID 75 (H): CA 52.423 52.423 55.438 -3.015 RESID 75 (H): CB 29.523 29.523 33.944 -4.421 RESID 75 (H): H 7.786 7.786 8.606 -0.820 RESID 76 (V): N 124.569 124.569 123.254 1.315 RESID 76 (V): HA 4.293 4.293 4.219 0.074 RESID 76 (V): C 175.843 175.843 174.390 1.453 RESID 76 (V): CA 60.699 60.699 60.049 0.650 RESID 76 (V): CB 30.368 30.368 34.656 -4.288 RESID 76 (V): H 6.558 6.558 7.906 -1.348 RESID 77 (E): N 132.091 132.091 128.460 3.631 RESID 77 (E): HA 3.889 3.889 4.079 -0.190 RESID 77 (E): C 176.941 176.941 177.603 -0.662 RESID 77 (E): CA 58.697 58.697 57.357 1.340 RESID 77 (E): CB 30.215 30.215 29.532 0.683 RESID 77 (E): H 8.977 8.977 8.549 0.428 RESID 78 (G): N 111.143 111.143 109.388 1.755 RESID 78 (G): C 174.152 174.152 174.368 -0.216 RESID 78 (G): CA 45.260 45.260 45.975 -0.715 RESID 78 (G): H 8.052 8.052 8.805 -0.753 RESID 79 (T): N 109.705 109.705 117.159 -7.454 RESID 79 (T): HA 4.949 4.949 4.466 0.483 RESID 79 (T): C 173.397 173.397 173.735 -0.338 RESID 79 (T): CA 60.076 60.076 61.135 -1.059 RESID 79 (T): CB 72.829 72.829 70.279 2.550 RESID 79 (T): H 7.810 7.810 7.875 -0.065 RESID 80 (N): N 116.427 116.427 118.864 -2.437 RESID 80 (N): HA 4.920 4.920 4.819 0.101 RESID 80 (N): C 175.665 175.665 174.922 0.743 RESID 80 (N): CA 52.023 52.023 52.674 -0.651 RESID 80 (N): CB 37.532 37.532 38.707 -1.175 RESID 80 (N): H 7.856 7.856 8.520 -0.664 RESID 81 (I): N 121.552 121.552 121.471 0.081 RESID 81 (I): HA 3.797 3.797 3.753 0.044 RESID 81 (I): C 176.564 176.564 174.718 1.846 RESID 81 (I): CA 62.523 62.523 61.776 0.747 RESID 81 (I): CB 38.101 38.101 38.224 -0.123 RESID 81 (I): H 8.493 8.493 7.799 0.694 RESID 82 (N): N 131.507 131.507 127.647 3.860 RESID 82 (N): HA 5.151 5.151 4.930 0.221 RESID 82 (N): C 173.025 173.025 174.102 -1.077 RESID 82 (N): CA 54.267 54.267 52.285 1.982 RESID 82 (N): CB 39.806 39.806 38.948 0.858 RESID 82 (N): H 8.911 8.911 8.384 0.527 RESID 83 (V): N 120.866 120.866 118.440 2.426 RESID 83 (V): HA 4.665 4.665 4.414 0.251 RESID 83 (V): C 173.954 173.954 174.275 -0.321 RESID 83 (V): CA 60.120 60.120 61.116 -0.996 RESID 83 (V): CB 35.653 35.653 32.223 3.430 RESID 83 (V): H 8.356 8.356 8.119 0.237 RESID 84 (E): N 125.997 125.997 125.890 0.107 RESID 84 (E): HA 4.587 4.587 4.517 0.070 RESID 84 (E): C 174.600 174.600 174.556 0.044 RESID 84 (E): CA 56.027 56.027 56.689 -0.662 RESID 84 (E): CB 30.809 30.809 31.736 -0.927 RESID 84 (E): H 8.534 8.534 8.551 -0.017 RESID 85 (V): N 125.888 125.888 118.609 7.279 RESID 85 (V): HA 4.049 4.049 4.539 -0.490 RESID 85 (V): C 173.256 173.256 174.191 -0.935 RESID 85 (V): CA 61.517 61.517 60.849 0.668 RESID 85 (V): CB 32.786 32.786 33.946 -1.160 RESID 85 (V): H 8.782 8.782 7.938 0.844 RESID 86 (L): N 128.745 128.745 125.458 3.287 RESID 86 (L): HA 4.801 4.801 4.373 0.428 RESID 86 (L): CA 51.934 51.934 54.560 -2.626 RESID 86 (L): CB 42.410 42.410 41.506 0.904 RESID 86 (L): H 9.131 9.131 8.484 0.647 RESID 87 (P): HA 4.664 4.664 4.302 0.362 RESID 87 (P): C 178.454 178.454 177.259 1.195 RESID 87 (P): CA 62.612 62.612 62.946 -0.334 RESID 87 (P): CB 31.205 31.205 32.318 -1.113 RESID 88 (G): N 112.804 112.804 108.846 3.958 RESID 88 (G): C 173.451 173.451 173.173 0.278 RESID 88 (G): CA 45.082 45.082 45.143 -0.061 RESID 88 (G): H 9.103 9.103 8.585 0.518 RESID 89 (E): N 118.355 118.355 115.989 2.366 RESID 89 (E): HA 5.100 5.100 4.559 0.541 RESID 89 (E): C 176.719 176.719 174.738 1.981 RESID 89 (E): CA 54.247 54.247 54.309 -0.062 RESID 89 (E): CB 32.863 32.863 32.582 0.281 RESID 89 (E): H 7.764 7.764 7.464 0.300 RESID 90 (V): N 127.142 127.142 122.558 4.584 RESID 90 (V): HA 4.500 4.500 4.785 -0.285 RESID 90 (V): C 176.838 176.838 176.459 0.379 RESID 90 (V): CA 61.856 61.856 62.569 -0.713 RESID 90 (V): CB 33.138 33.138 32.977 0.161 RESID 90 (V): H 8.830 8.830 8.501 0.329 RESID 91 (S): N 127.859 127.859 121.978 5.881 RESID 91 (S): HA 4.924 4.924 4.914 0.010 RESID 91 (S): C 173.015 173.015 173.803 -0.788 RESID 91 (S): CA 58.118 58.118 57.728 0.390 RESID 91 (S): CB 63.931 63.931 65.542 -1.611 RESID 91 (S): H 9.710 9.710 8.422 1.288 RESID 92 (T): N 122.627 122.627 117.660 4.967 RESID 92 (T): HA 5.682 5.682 5.222 0.460 RESID 92 (T): C 174.480 174.480 173.395 1.085 RESID 92 (T): CA 61.856 61.856 61.700 0.155 RESID 92 (T): CB 70.160 70.160 71.530 -1.370 RESID 92 (T): H 8.864 8.864 8.433 0.431 RESID 93 (V): N 126.698 126.698 124.348 2.350 RESID 93 (V): HA 4.507 4.507 4.480 0.027 RESID 93 (V): C 173.002 173.002 174.230 -1.228 RESID 93 (V): CA 60.654 60.654 60.834 -0.180 RESID 93 (V): CB 35.653 35.653 35.610 0.043 RESID 93 (V): H 8.806 8.806 8.633 0.173 RESID 94 (R): N 126.396 126.396 127.908 -1.512 RESID 94 (R): HA 5.890 5.890 5.091 0.799 RESID 94 (R): C 175.885 175.885 175.500 0.385 RESID 94 (R): CA 54.381 54.381 55.089 -0.708 RESID 94 (R): CB 32.588 32.588 29.062 3.526 RESID 94 (R): H 8.630 8.630 8.693 -0.063 RESID 95 (Y): N 126.390 126.390 126.235 0.155 RESID 95 (Y): HA 4.320 4.320 4.782 -0.462 RESID 95 (Y): C 172.683 172.683 174.044 -1.361 RESID 95 (Y): CA 59.586 59.586 56.898 2.688 RESID 95 (Y): CB 44.453 44.453 39.398 5.055 RESID 95 (Y): H 9.623 9.623 8.191 1.432 RESID 96 (T): N 121.396 121.396 122.248 -0.852 RESID 96 (T): HA 4.684 4.684 4.357 0.327 RESID 96 (T): C 172.729 172.729 172.965 -0.236 RESID 96 (T): CA 61.322 61.322 60.744 0.578 RESID 96 (T): CB 70.160 70.160 70.956 -0.796 RESID 96 (T): H 6.742 6.742 8.384 -1.642 RESID 97 (F): N 126.539 126.539 125.777 0.762 RESID 97 (F): HA 4.453 4.453 4.764 -0.311 RESID 97 (F): C 176.075 176.075 175.410 0.665 RESID 97 (F): CA 58.207 58.207 57.055 1.152 RESID 97 (F): CB 39.908 39.908 41.975 -2.067 RESID 97 (F): H 8.933 8.933 8.595 0.338 RESID 98 (K): N 123.417 123.417 119.162 4.255 RESID 98 (K): HA 4.393 4.393 4.464 -0.071 RESID 98 (K): C 175.939 175.939 175.169 0.770 RESID 98 (K): CA 56.783 56.783 56.755 0.028 RESID 98 (K): CB 32.984 32.984 33.562 -0.578 RESID 98 (K): H 8.604 8.604 8.295 0.309 RESID 99 (R): N 118.424 118.424 119.670 -1.246 RESID 99 (R): HA 5.020 5.020 4.775 0.245 RESID 99 (R): C 174.332 174.332 173.474 0.858 RESID 99 (R): CA 52.601 52.601 52.882 -0.281 RESID 99 (R): CB 31.600 31.600 29.671 1.929 RESID 99 (R): H 7.801 7.801 7.889 -0.088 RESID 100 (P): HA 4.383 4.383 4.411 -0.028 RESID 100 (P): C 175.190 175.190 176.515 -1.325 RESID 100 (P): CA 62.568 62.568 62.630 -0.062 RESID 100 (P): CB 32.588 32.588 32.140 0.448 RESID 101 (G): N 108.626 108.626 108.367 0.259 RESID 101 (G): C 171.375 171.375 171.779 -0.404 RESID 101 (G): CA 44.103 44.103 45.136 -1.032 RESID 101 (G): H 8.685 8.685 7.736 0.949 RESID 102 (E): N 119.327 119.327 121.180 -1.853 RESID 102 (E): HA 5.151 5.151 4.811 0.340 RESID 102 (E): C 176.066 176.066 175.202 0.864 RESID 102 (E): CA 55.404 55.404 55.122 0.282 RESID 102 (E): CB 31.204 31.204 31.471 -0.267 RESID 102 (E): H 8.144 8.144 8.445 -0.301 RESID 103 (Y): N 125.807 125.807 121.322 4.485 RESID 103 (Y): HA 4.646 4.646 4.937 -0.291 RESID 103 (Y): C 174.711 174.711 173.724 0.987 RESID 103 (Y): CA 56.338 56.338 56.649 -0.311 RESID 103 (Y): CB 40.189 40.189 40.831 -0.642 RESID 103 (Y): H 9.687 9.687 8.704 0.983 RESID 104 (R): N 124.463 124.463 122.190 2.273 RESID 104 (R): HA 4.627 4.627 4.838 -0.211 RESID 104 (R): C 174.570 174.570 175.242 -0.672 RESID 104 (R): CA 56.765 56.765 54.748 2.017 RESID 104 (R): CB 31.698 31.698 32.940 -1.242 RESID 104 (R): H 8.902 8.902 8.179 0.723 RESID 105 (I): N 124.589 124.589 119.803 4.786 RESID 105 (I): HA 4.369 4.369 3.532 0.837 RESID 105 (I): C 175.576 175.576 174.436 1.140 RESID 105 (I): CA 59.935 59.935 61.831 -1.895 RESID 105 (I): CB 39.811 39.811 38.504 1.307 RESID 105 (I): H 8.289 8.289 8.414 -0.125 RESID 106 (I): N 121.777 121.777 123.343 -1.566 RESID 106 (I): HA 5.038 5.038 4.386 0.652 RESID 106 (I): CA 59.223 59.223 61.204 -1.981 RESID 106 (I): CB 42.475 42.475 38.675 3.800 RESID 106 (I): H 8.765 8.765 8.082 0.683 RESID 109 (Q): HA 4.122 4.122 4.166 -0.044 RESID 109 (Q): C 175.724 175.724 174.110 1.614 RESID 109 (Q): CA 56.472 56.472 56.220 0.252 RESID 109 (Q): CB 29.128 29.128 30.458 -1.330 RESID 110 (Y): N 120.856 120.856 118.946 1.910 RESID 110 (Y): HA 4.489 4.489 4.256 0.233 RESID 110 (Y): CA 57.985 57.985 58.793 -0.808 RESID 110 (Y): CB 37.927 37.927 37.070 0.857 RESID 110 (Y): H 8.191 8.191 8.389 -0.198 RESID 111 (C): N 120.561 120.561 120.285 0.276 RESID 111 (C): HA 4.383 4.383 4.280 0.103 RESID 111 (C): C 174.692 174.692 173.487 1.205 RESID 111 (C): CA 58.617 58.617 59.733 -1.116 RESID 111 (C): CB 27.976 27.976 28.532 -0.556 RESID 111 (C): H 8.166 8.166 8.355 -0.189 RESID 112 (G): N 111.467 111.467 108.582 2.885 RESID 112 (G): C 173.900 173.900 173.376 0.524 RESID 112 (G): CA 45.145 45.145 44.958 0.187 RESID 112 (G): H 8.239 8.239 7.916 0.323 RESID 113 (L): N 122.150 122.150 118.046 4.104 RESID 113 (L): HA 4.324 4.324 4.589 -0.265 RESID 113 (L): C 178.068 178.068 177.933 0.135 RESID 113 (L): CA 55.718 55.718 55.493 0.225 RESID 113 (L): CB 42.079 42.079 42.607 -0.528 RESID 113 (L): H 8.179 8.179 7.493 0.686 RESID 114 (G): N 109.278 109.278 108.327 0.951 RESID 114 (G): C 174.142 174.142 174.612 -0.470 RESID 114 (G): CA 45.349 45.349 45.817 -0.468 RESID 114 (G): H 8.393 8.393 8.610 -0.217 RESID 117 (N): N 120.387 120.387 116.681 3.706 RESID 117 (N): HA 4.678 4.678 4.364 0.314 RESID 117 (N): C 174.422 174.422 174.659 -0.237 RESID 117 (N): CA 53.179 53.179 54.120 -0.941 RESID 117 (N): CB 39.015 39.015 38.284 0.731 RESID 117 (N): H 8.522 8.522 8.696 -0.174 RESID 118 (M): N 120.526 120.526 120.485 0.041 RESID 118 (M): C 173.321 173.321 174.912 -1.591 RESID 118 (M): CA 55.360 55.360 56.174 -0.814 RESID 118 (M): CB 34.467 34.467 33.447 1.020 RESID 118 (M): H 7.981 7.981 8.552 -0.571 RESID 119 (F): N 119.704 119.704 112.613 7.091 RESID 119 (F): HA 5.822 5.822 5.031 0.791 RESID 119 (F): C 174.894 174.894 174.780 0.114 RESID 119 (F): CA 56.116 56.116 56.454 -0.338 RESID 119 (F): CB 42.377 42.377 40.392 1.985 RESID 119 (F): H 8.068 8.068 7.483 0.585 RESID 120 (G): N 109.869 109.869 107.606 2.263 RESID 120 (G): C 172.817 172.817 173.219 -0.402 RESID 120 (G): CA 44.281 44.281 44.206 0.075 RESID 120 (G): H 8.984 8.984 8.251 0.733 RESID 121 (T): N 115.820 115.820 115.974 -0.154 RESID 121 (T): HA 5.068 5.068 4.293 0.775 RESID 121 (T): C 173.062 173.062 173.714 -0.652 RESID 121 (T): CA 62.745 62.745 63.226 -0.481 RESID 121 (T): CB 72.533 72.533 69.830 2.703 RESID 121 (T): H 8.123 8.123 8.387 -0.264 RESID 122 (I): N 127.420 127.420 127.128 0.292 RESID 122 (I): HA 4.835 4.835 4.121 0.714 RESID 122 (I): C 174.260 174.260 173.036 1.224 RESID 122 (I): CA 60.076 60.076 60.842 -0.766 RESID 122 (I): CB 40.399 40.399 41.278 -0.879 RESID 122 (I): H 9.152 9.152 8.284 0.868 RESID 123 (V): N 130.032 130.032 127.508 2.524 RESID 123 (V): HA 4.379 4.379 4.534 -0.155 RESID 123 (V): C 174.012 174.012 173.686 0.326 RESID 123 (V): CA 61.811 61.811 59.470 2.341 RESID 123 (V): CB 33.280 33.280 35.790 -2.510 RESID 123 (V): H 9.601 9.601 7.823 1.778 RESID 124 (V): N 128.765 128.765 129.707 -0.942 RESID 124 (V): HA 4.699 4.699 4.443 0.256 RESID 124 (V): C 177.239 177.239 175.019 2.220 RESID 124 (V): CA 60.565 60.565 61.309 -0.744 RESID 124 (V): CB 31.303 31.303 33.070 -1.767 RESID 124 (V): H 9.056 9.056 8.837 0.219 RESID 125 (K): N 129.953 129.953 128.486 1.467 RESID 125 (K): HA 4.341 4.341 4.519 -0.178 RESID 125 (K): C 175.317 175.317 176.052 -0.735 RESID 125 (K): CA 55.449 55.449 54.230 1.219 RESID 125 (K): CB 33.577 33.577 32.299 1.278 RESID 125 (K): H 8.854 8.854 8.667 0.187 N HA C CA CB H RESID 3 (I): 3.158 -0.236 0.088 0.021 -0.216 0.119 RESID 4 (P): ----- -0.083 0.848 0.439 -0.259 ----- RESID 5 (A): 2.529 -0.037 -0.082 -0.459 -0.195 -0.076 RESID 6 (G): 3.416 ----- 0.001 -0.105 ----- 0.171 RESID 7 (K): 1.433 -0.127 0.984 0.085 -2.126 0.185 RESID 8 (L): 5.935 0.252 1.948 -0.382 0.343 -0.325 RESID 9 (E): 4.566 -0.276 -0.385 1.344 -2.643 -0.002 RESID 10 (R): 1.518 0.493 -0.030 -0.908 1.463 -0.372 RESID 11 (V): -1.391 -0.045 -1.103 -0.318 -0.059 0.150 RESID 12 (D): 6.826 -0.067 ----- -1.304 -2.410 0.122 RESID 13 (P): ----- ----- 0.219 0.641 -0.360 ----- RESID 14 (T): -6.438 0.209 1.361 -1.221 0.321 0.255 RESID 15 (T): -0.507 0.265 3.251 0.099 1.089 -0.462 RESID 16 (V): -1.175 0.415 0.501 -0.880 -0.410 -0.202 RESID 17 (R): 0.173 0.048 -2.354 -0.787 0.535 -0.141 RESID 18 (Q): -0.638 0.111 0.093 -0.283 1.224 -0.262 RESID 19 (E): -0.626 0.107 0.125 -0.334 0.398 0.212 RESID 20 (G): 1.359 ----- 1.764 -0.171 ----- 0.736 RESID 21 (P): ----- -0.472 0.405 0.539 -1.043 ----- RESID 22 (W): 2.188 -0.208 -1.681 2.669 0.590 0.754 RESID 23 (A): -0.898 -0.592 -0.673 1.539 -0.987 0.153 RESID 24 (D): -2.590 0.077 1.248 -1.566 -1.119 0.212 RESID 25 (P): ----- -0.091 0.149 -0.242 -0.175 ----- RESID 26 (A): -0.576 0.028 0.716 0.112 0.119 0.193 RESID 27 (Q): 1.303 0.261 -0.822 -0.340 0.088 0.311 RESID 28 (A): -2.257 0.193 -1.058 0.665 1.911 -0.512 RESID 29 (V): -3.140 0.601 0.816 -0.239 0.509 -0.268 RESID 30 (V): 3.680 0.053 -0.339 0.285 0.700 1.623 RESID 31 (Q): 2.263 -0.059 0.452 -0.506 -1.294 0.360 RESID 32 (T): 0.081 -0.078 0.142 0.051 -1.357 -0.047 RESID 33 (G): 1.839 ----- -1.052 2.322 ----- 0.483 RESID 34 (P): ----- ----- 0.132 1.567 0.065 ----- RESID 35 (N): -2.364 0.609 0.146 -2.174 1.867 0.100 RESID 36 (Q): 5.600 0.628 0.205 0.495 0.754 -0.145 RESID 37 (Y): 7.947 0.354 -0.552 -0.076 -1.696 0.421 RESID 38 (T): 1.379 0.562 -1.907 -0.740 1.558 1.279 RESID 39 (V): -0.720 1.133 0.143 -2.176 1.241 0.579 RESID 40 (Y): 7.337 -0.686 -0.412 1.802 -4.861 0.658 RESID 41 (V): 4.082 0.725 1.519 -1.016 -1.244 -0.794 RESID 42 (L): 1.021 0.156 0.242 -1.664 -0.872 1.026 RESID 43 (A): 3.017 0.183 -1.868 -1.789 -0.194 0.336 RESID 44 (F): -0.227 0.276 -2.253 -2.244 1.645 -0.029 RESID 45 (A): -0.411 -0.854 0.246 -6.396 -2.795 0.943 RESID 46 (F): 9.662 0.505 -2.334 2.705 1.363 -0.378 RESID 47 (G): 5.911 ----- -4.280 0.381 ----- 0.089 RESID 48 (Y): -0.226 0.897 1.457 -1.253 0.987 0.012 RESID 49 (Q): -0.379 0.218 ----- -1.181 1.519 1.667 RESID 50 (P): ----- 0.217 -1.490 0.048 2.325 ----- RESID 51 (N): -1.389 0.093 ----- -0.524 2.209 -0.161 RESID 52 (P): ----- 0.861 0.733 0.712 4.501 ----- RESID 53 (I): -3.332 -0.203 -0.564 0.863 -0.233 0.111 RESID 54 (E): 0.531 0.917 0.838 0.025 -1.046 -0.058 RESID 55 (V): -9.732 0.158 -0.832 -0.904 0.139 -0.052 RESID 56 (P): ----- -0.031 0.655 -0.712 0.288 ----- RESID 57 (Q): -3.222 -0.170 -0.130 0.428 -0.774 0.430 RESID 58 (G): 3.965 ----- -0.759 1.046 ----- 0.478 RESID 59 (A): 0.699 0.004 1.574 -0.163 -1.151 -0.300 RESID 60 (E): 3.857 -0.014 -1.586 -0.083 -0.562 -0.330 RESID 61 (I): 7.232 0.231 0.240 -1.418 -3.240 0.723 RESID 62 (V): 0.302 -0.346 -0.068 -0.347 -0.855 0.077 RESID 63 (F): -3.959 0.499 0.576 -1.500 -0.130 0.897 RESID 64 (K): 0.475 -0.192 0.348 -0.721 -0.832 0.617 RESID 65 (I): 1.477 0.342 -0.472 0.047 0.711 0.590 RESID 66 (T): 1.468 0.011 -1.465 -0.409 0.504 0.077 RESID 67 (S): -5.271 1.211 1.797 -4.575 1.019 -1.378 RESID 68 (P): ----- 0.538 -1.283 -2.211 0.556 ----- RESID 69 (D): 2.619 -0.128 -0.640 1.205 1.520 0.270 RESID 70 (V): 4.122 0.026 1.183 -0.787 0.283 3.181 RESID 71 (I): 3.642 0.053 ----- 2.712 -1.866 -0.433 RESID 73 (G): ----- ----- -1.481 -0.719 ----- ----- RESID 74 (F): 3.757 -0.608 -2.365 3.724 0.395 1.669 RESID 75 (H): 4.380 0.621 -1.067 -3.015 -4.421 -0.820 RESID 76 (V): 1.315 0.074 1.453 0.650 -4.288 -1.348 RESID 77 (E): 3.631 -0.190 -0.662 1.340 0.683 0.428 RESID 78 (G): 1.755 ----- -0.216 -0.715 ----- -0.753 RESID 79 (T): -7.454 0.483 -0.338 -1.059 2.550 -0.065 RESID 80 (N): -2.437 0.101 0.743 -0.651 -1.175 -0.664 RESID 81 (I): 0.081 0.044 1.846 0.747 -0.123 0.694 RESID 82 (N): 3.860 0.221 -1.077 1.982 0.858 0.527 RESID 83 (V): 2.426 0.251 -0.321 -0.996 3.430 0.237 RESID 84 (E): 0.107 0.070 0.044 -0.662 -0.927 -0.017 RESID 85 (V): 7.279 -0.490 -0.935 0.668 -1.160 0.844 RESID 86 (L): 3.287 0.428 ----- -2.626 0.904 0.647 RESID 87 (P): ----- 0.362 1.195 -0.334 -1.113 ----- RESID 88 (G): 3.958 ----- 0.278 -0.061 ----- 0.518 RESID 89 (E): 2.366 0.541 1.981 -0.062 0.281 0.300 RESID 90 (V): 4.584 -0.285 0.379 -0.713 0.161 0.329 RESID 91 (S): 5.881 0.010 -0.788 0.390 -1.611 1.288 RESID 92 (T): 4.967 0.460 1.085 0.155 -1.370 0.431 RESID 93 (V): 2.350 0.027 -1.228 -0.180 0.043 0.173 RESID 94 (R): -1.512 0.799 0.385 -0.708 3.526 -0.063 RESID 95 (Y): 0.155 -0.462 -1.361 2.688 5.055 1.432 RESID 96 (T): -0.852 0.327 -0.236 0.578 -0.796 -1.642 RESID 97 (F): 0.762 -0.311 0.665 1.152 -2.067 0.338 RESID 98 (K): 4.255 -0.071 0.770 0.028 -0.578 0.309 RESID 99 (R): -1.246 0.245 0.858 -0.281 1.929 -0.088 RESID 100 (P): ----- -0.028 -1.325 -0.062 0.448 ----- RESID 101 (G): 0.259 ----- -0.404 -1.032 ----- 0.949 RESID 102 (E): -1.853 0.340 0.864 0.282 -0.267 -0.301 RESID 103 (Y): 4.485 -0.291 0.987 -0.311 -0.642 0.983 RESID 104 (R): 2.273 -0.211 -0.672 2.017 -1.242 0.723 RESID 105 (I): 4.786 0.837 1.140 -1.895 1.307 -0.125 RESID 106 (I): -1.566 0.652 ----- -1.981 3.800 0.683 RESID 109 (Q): ----- -0.044 1.614 0.252 -1.330 ----- RESID 110 (Y): 1.910 0.233 ----- -0.808 0.857 -0.198 RESID 111 (C): 0.276 0.103 1.205 -1.116 -0.556 -0.189 RESID 112 (G): 2.885 ----- 0.524 0.187 ----- 0.323 RESID 113 (L): 4.104 -0.265 0.135 0.225 -0.528 0.686 RESID 114 (G): 0.951 ----- -0.470 -0.468 ----- -0.217 RESID 117 (N): 3.706 0.314 -0.237 -0.941 0.731 -0.174 RESID 118 (M): 0.041 ----- -1.591 -0.814 1.020 -0.571 RESID 119 (F): 7.091 0.791 0.114 -0.338 1.985 0.585 RESID 120 (G): 2.263 ----- -0.402 0.075 ----- 0.733 RESID 121 (T): -0.154 0.775 -0.652 -0.481 2.703 -0.264 RESID 122 (I): 0.292 0.714 1.224 -0.766 -0.879 0.868 RESID 123 (V): 2.524 -0.155 0.326 2.341 -2.510 1.778 RESID 124 (V): -0.942 0.256 2.220 -0.744 -1.767 0.219 RESID 125 (K): 1.467 -0.178 -0.735 1.219 1.278 0.187 DATA CS_STAT_INFO N RMS: 3.677 ppm Count: 126 Average Difference: -1.668 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 126 Average Difference: -0.149 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 112 Average Difference: -0.004 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 119 Average Difference: 0.203 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 107 Average Difference: -0.032 +/- 1.694 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 126 Average Difference: -0.242 +/- 0.727 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 122.543 3.594 RESID 2 (V): HA 4.026 4.026 4.147 -0.121 RESID 2 (V): C 176.484 176.484 175.017 1.467 RESID 2 (V): CA 62.568 62.568 62.448 0.120 RESID 2 (V): CB 32.391 32.391 30.219 2.172 RESID 2 (V): H 8.035 8.035 8.232 -0.197 RESID 3 (I): N 124.059 124.059 120.739 3.320 RESID 3 (I): HA 4.495 4.495 4.654 -0.159 RESID 3 (I): C 174.606 174.606 174.743 -0.137 RESID 3 (I): CA 58.385 58.385 58.879 -0.494 RESID 3 (I): CB 38.521 38.521 37.804 0.717 RESID 3 (I): H 7.856 7.856 7.639 0.217 RESID 4 (P): HA 4.373 4.373 4.584 -0.211 RESID 4 (P): C 176.585 176.585 176.086 0.499 RESID 4 (P): CA 63.190 63.190 63.026 0.164 RESID 4 (P): CB 31.964 31.964 32.650 -0.686 RESID 5 (A): N 125.371 125.371 121.425 3.946 RESID 5 (A): HA 4.287 4.287 4.366 -0.079 RESID 5 (A): C 178.454 178.454 178.208 0.246 RESID 5 (A): CA 52.735 52.735 51.802 0.933 RESID 5 (A): CB 19.043 19.043 20.800 -1.757 RESID 5 (A): H 8.458 8.458 7.821 0.637 RESID 6 (G): N 108.626 108.626 108.396 0.230 RESID 6 (G): C 173.996 173.996 174.154 -0.158 RESID 6 (G): CA 45.171 45.171 45.802 -0.631 RESID 6 (G): H 8.378 8.378 8.650 -0.272 RESID 7 (K): N 121.320 121.320 119.846 1.474 RESID 7 (K): HA 4.329 4.329 4.395 -0.066 RESID 7 (K): C 176.362 176.362 175.130 1.232 RESID 7 (K): CA 56.116 56.116 55.718 0.398 RESID 7 (K): CB 32.984 32.984 34.267 -1.283 RESID 7 (K): H 7.976 7.976 7.983 -0.007 RESID 8 (L): N 124.548 124.548 118.858 5.690 RESID 8 (L): HA 4.391 4.391 4.239 0.152 RESID 8 (L): C 176.772 176.772 175.119 1.653 RESID 8 (L): CA 55.182 55.182 55.941 -0.759 RESID 8 (L): CB 42.475 42.475 42.379 0.096 RESID 8 (L): H 8.283 8.283 8.390 -0.107 RESID 9 (E): N 124.888 124.888 119.148 5.740 RESID 9 (E): HA 4.390 4.390 4.678 -0.288 RESID 9 (E): C 174.919 174.919 175.376 -0.457 RESID 9 (E): CA 56.472 56.472 54.856 1.616 RESID 9 (E): CB 30.611 30.611 32.713 -2.102 RESID 9 (E): H 8.679 8.679 8.630 0.049 RESID 10 (R): N 123.557 123.557 123.480 0.077 RESID 10 (R): HA 4.972 4.972 4.468 0.504 RESID 10 (R): C 175.727 175.727 176.244 -0.517 RESID 10 (R): CA 55.085 55.085 56.118 -1.033 RESID 10 (R): CB 32.545 32.545 30.591 1.954 RESID 10 (R): H 8.248 8.248 8.598 -0.350 RESID 11 (V): N 118.077 118.077 121.433 -3.356 RESID 11 (V): HA 4.380 4.380 4.368 0.012 RESID 11 (V): C 173.297 173.297 174.582 -1.285 RESID 11 (V): CA 59.586 59.586 60.041 -0.455 RESID 11 (V): CB 34.763 34.763 34.197 0.566 RESID 11 (V): H 8.039 8.039 7.926 0.113 RESID 12 (D): N 123.786 123.786 116.891 6.895 RESID 12 (D): HA 4.951 4.951 4.965 -0.014 RESID 12 (D): CA 50.599 50.599 51.857 -1.258 RESID 12 (D): CB 41.388 41.388 43.752 -2.364 RESID 12 (D): H 8.313 8.313 8.156 0.157 RESID 13 (P): C 177.705 177.705 177.138 0.567 RESID 13 (P): CA 64.739 64.739 64.327 0.412 RESID 13 (P): CB 31.622 31.622 31.891 -0.269 RESID 14 (T): N 109.188 109.188 114.293 -5.105 RESID 14 (T): HA 4.252 4.252 4.096 0.156 RESID 14 (T): C 176.733 176.733 175.347 1.386 RESID 14 (T): CA 63.996 63.996 65.001 -1.005 RESID 14 (T): CB 69.270 69.270 68.883 0.387 RESID 14 (T): H 8.413 8.413 8.213 0.200 RESID 15 (T): N 108.904 108.904 109.502 -0.598 RESID 15 (T): HA 4.733 4.733 4.461 0.272 RESID 15 (T): C 177.174 177.174 174.236 2.938 RESID 15 (T): CA 61.589 61.589 61.842 -0.253 RESID 15 (T): CB 70.654 70.654 69.185 1.469 RESID 15 (T): H 7.413 7.413 7.836 -0.423 RESID 16 (V): N 122.387 122.387 123.113 -0.726 RESID 16 (V): HA 4.198 4.198 3.855 0.343 RESID 16 (V): C 175.683 175.683 175.265 0.418 RESID 16 (V): CA 64.452 64.452 64.000 0.452 RESID 16 (V): CB 31.501 31.501 32.240 -0.739 RESID 16 (V): H 7.143 7.143 7.365 -0.222 RESID 17 (R): N 115.917 115.917 116.147 -0.230 RESID 17 (R): HA 4.271 4.271 4.262 0.009 RESID 17 (R): C 175.861 175.861 178.051 -2.190 RESID 17 (R): CA 57.050 57.050 57.738 -0.688 RESID 17 (R): CB 30.026 30.026 29.548 0.478 RESID 17 (R): H 8.227 8.227 8.195 0.032 RESID 18 (Q): N 117.044 117.044 117.679 -0.635 RESID 18 (Q): HA 4.399 4.399 4.338 0.061 RESID 18 (Q): C 175.506 175.506 175.403 0.103 RESID 18 (Q): CA 57.139 57.139 56.971 0.168 RESID 18 (Q): CB 30.809 30.809 29.606 1.203 RESID 18 (Q): H 7.765 7.765 7.961 -0.196 RESID 19 (E): N 118.659 118.659 119.371 -0.712 RESID 19 (E): HA 4.559 4.559 4.440 0.119 RESID 19 (E): C 175.081 175.081 174.948 0.133 RESID 19 (E): CA 55.182 55.182 55.757 -0.575 RESID 19 (E): CB 32.391 32.391 31.987 0.404 RESID 19 (E): H 8.070 8.070 8.013 0.057 RESID 20 (G): N 113.694 113.694 112.568 1.126 RESID 20 (G): C 174.150 174.150 172.338 1.812 RESID 20 (G): CA 44.548 44.548 44.722 -0.174 RESID 20 (G): H 8.933 8.933 8.197 0.736 RESID 21 (P): HA 3.673 3.673 4.143 -0.470 RESID 21 (P): C 176.703 176.703 176.769 -0.066 RESID 21 (P): CA 64.881 64.881 64.448 0.433 RESID 21 (P): CB 30.037 30.037 31.090 -1.053 RESID 22 (W): N 117.898 117.898 115.561 2.337 RESID 22 (W): HA 4.315 4.315 4.611 -0.296 RESID 22 (W): C 174.965 174.965 176.255 -1.290 RESID 22 (W): CA 60.521 60.521 57.648 2.873 RESID 22 (W): CB 29.271 29.271 28.570 0.701 RESID 22 (W): H 8.759 8.759 8.123 0.636 RESID 23 (A): N 120.887 120.887 121.591 -0.704 RESID 23 (A): HA 3.924 3.924 4.441 -0.517 RESID 23 (A): C 177.520 177.520 178.015 -0.495 RESID 23 (A): CA 54.781 54.781 53.011 1.770 RESID 23 (A): CB 18.548 18.548 19.732 -1.184 RESID 23 (A): H 7.232 7.232 7.115 0.117 RESID 24 (D): N 115.176 115.176 117.545 -2.369 RESID 24 (D): HA 5.186 5.186 5.108 0.078 RESID 24 (D): C 176.860 176.860 175.145 1.715 RESID 24 (D): CA 49.620 49.620 51.068 -1.448 RESID 24 (D): CB 41.487 41.487 42.907 -1.420 RESID 24 (D): H 7.718 7.718 7.459 0.259 RESID 25 (P): HA 4.299 4.299 4.284 0.015 RESID 25 (P): C 177.445 177.445 177.567 -0.122 RESID 25 (P): CA 64.481 64.481 64.100 0.381 RESID 25 (P): CB 31.896 31.896 31.998 -0.102 RESID 26 (A): N 120.150 120.150 121.271 -1.121 RESID 26 (A): HA 4.305 4.305 4.193 0.112 RESID 26 (A): C 179.061 179.061 177.714 1.347 RESID 26 (A): CA 53.847 53.847 53.372 0.475 RESID 26 (A): CB 18.252 18.252 18.300 -0.048 RESID 26 (A): H 8.158 8.158 8.190 -0.032 RESID 27 (Q): N 117.617 117.617 115.523 2.094 RESID 27 (Q): HA 4.695 4.695 4.535 0.160 RESID 27 (Q): C 175.309 175.309 175.747 -0.438 RESID 27 (Q): CA 54.258 54.258 54.330 -0.071 RESID 27 (Q): CB 28.732 28.732 28.281 0.451 RESID 27 (Q): H 7.732 7.732 7.568 0.164 RESID 28 (A): N 122.069 122.069 123.765 -1.696 RESID 28 (A): HA 4.381 4.381 4.236 0.145 RESID 28 (A): C 176.358 176.358 177.212 -0.854 RESID 28 (A): CA 55.582 55.582 54.513 1.069 RESID 28 (A): CB 20.921 20.921 19.384 1.537 RESID 28 (A): H 6.996 6.996 7.438 -0.442 RESID 29 (V): N 114.478 114.478 118.019 -3.541 RESID 29 (V): HA 4.707 4.707 4.747 -0.040 RESID 29 (V): C 176.252 176.252 175.187 1.065 RESID 29 (V): CA 61.989 61.989 60.894 1.095 RESID 29 (V): CB 31.600 31.600 32.903 -1.303 RESID 29 (V): H 7.868 7.868 7.796 0.072 RESID 30 (V): N 129.718 129.718 127.691 2.027 RESID 30 (V): HA 4.387 4.387 4.522 -0.135 RESID 30 (V): C 175.107 175.107 174.933 0.174 RESID 30 (V): CA 60.743 60.743 60.363 0.380 RESID 30 (V): CB 35.258 35.258 34.874 0.384 RESID 30 (V): H 9.556 9.556 8.379 1.177 RESID 31 (Q): N 129.372 129.372 125.178 4.194 RESID 31 (Q): HA 4.141 4.141 4.279 -0.138 RESID 31 (Q): C 176.413 176.413 175.481 0.932 RESID 31 (Q): CA 57.050 57.050 56.819 0.231 RESID 31 (Q): CB 27.051 27.051 28.965 -1.915 RESID 31 (Q): H 9.153 9.153 8.746 0.407 RESID 32 (T): N 119.775 119.775 121.032 -1.257 RESID 32 (T): HA 4.392 4.392 4.595 -0.203 RESID 32 (T): C 174.102 174.102 173.948 0.154 RESID 32 (T): CA 61.678 61.678 61.031 0.647 RESID 32 (T): CB 68.775 68.775 69.815 -1.040 RESID 32 (T): H 8.266 8.266 8.198 0.068 RESID 33 (G): N 111.761 111.761 109.661 2.100 RESID 33 (G): C 170.586 170.586 172.259 -1.673 RESID 33 (G): CA 45.082 45.082 43.470 1.612 RESID 33 (G): H 7.997 7.997 7.371 0.626 RESID 34 (P): C 176.674 176.674 176.361 0.313 RESID 34 (P): CA 64.881 64.881 64.332 0.549 RESID 34 (P): CB 31.361 31.361 32.569 -1.208 RESID 35 (N): N 117.681 117.681 114.297 3.384 RESID 35 (N): HA 4.854 4.854 4.697 0.157 RESID 35 (N): C 173.262 173.262 172.893 0.369 RESID 35 (N): CA 52.123 52.123 52.985 -0.862 RESID 35 (N): CB 39.756 39.756 39.215 0.541 RESID 35 (N): H 8.649 8.649 8.181 0.468 RESID 36 (Q): N 119.276 119.276 117.071 2.205 RESID 36 (Q): HA 5.567 5.567 4.894 0.673 RESID 36 (Q): C 173.292 173.292 173.698 -0.406 RESID 36 (Q): CA 54.603 54.603 54.357 0.246 RESID 36 (Q): CB 33.874 33.874 30.540 3.334 RESID 36 (Q): H 6.953 6.953 7.494 -0.541 RESID 37 (Y): N 125.339 125.339 124.157 1.182 RESID 37 (Y): HA 5.064 5.064 4.765 0.299 RESID 37 (Y): C 174.321 174.321 175.735 -1.414 RESID 37 (Y): CA 56.472 56.472 56.720 -0.248 RESID 37 (Y): CB 40.696 40.696 40.550 0.146 RESID 37 (Y): H 8.898 8.898 8.841 0.057 RESID 38 (T): N 121.935 121.935 120.814 1.121 RESID 38 (T): HA 5.098 5.098 4.529 0.569 RESID 38 (T): C 172.253 172.253 173.554 -1.301 RESID 38 (T): CA 61.589 61.589 62.740 -1.151 RESID 38 (T): CB 69.764 69.764 68.339 1.425 RESID 38 (T): H 9.592 9.592 9.089 0.503 RESID 39 (V): N 126.189 126.189 126.899 -0.710 RESID 39 (V): HA 5.101 5.101 4.009 1.092 RESID 39 (V): C 174.612 174.612 174.318 0.294 RESID 39 (V): CA 59.631 59.631 61.600 -1.969 RESID 39 (V): CB 34.071 34.071 32.149 1.922 RESID 39 (V): H 8.710 8.710 8.313 0.397 RESID 40 (Y): N 130.243 130.243 124.369 5.874 RESID 40 (Y): HA 4.641 4.641 4.948 -0.307 RESID 40 (Y): C 174.840 174.840 175.676 -0.836 RESID 40 (Y): CA 58.652 58.652 56.972 1.680 RESID 40 (Y): CB 36.840 36.840 39.650 -2.810 RESID 40 (Y): H 9.139 9.139 8.446 0.693 RESID 41 (V): N 124.415 124.415 125.122 -0.707 RESID 41 (V): HA 5.340 5.340 4.472 0.868 RESID 41 (V): C 175.680 175.680 174.699 0.981 RESID 41 (V): CA 60.254 60.254 61.069 -0.815 RESID 41 (V): CB 34.862 34.862 34.135 0.727 RESID 41 (V): H 8.686 8.686 9.346 -0.660 RESID 42 (L): N 129.148 129.148 130.357 -1.209 RESID 42 (L): HA 5.146 5.146 4.856 0.290 RESID 42 (L): C 175.161 175.161 175.179 -0.018 RESID 42 (L): CA 52.779 52.779 53.383 -0.604 RESID 42 (L): CB 45.639 45.639 45.042 0.597 RESID 42 (L): H 9.694 9.694 8.848 0.846 RESID 43 (A): N 130.434 130.434 129.527 0.907 RESID 43 (A): HA 4.722 4.722 4.759 -0.037 RESID 43 (A): C 173.292 173.292 175.093 -1.801 RESID 43 (A): CA 50.154 50.154 52.246 -2.092 RESID 43 (A): CB 20.130 20.130 21.089 -0.959 RESID 43 (A): H 8.679 8.679 8.046 0.632 RESID 44 (F): N 118.472 118.472 120.503 -2.031 RESID 44 (F): HA 5.209 5.209 4.853 0.356 RESID 44 (F): C 172.698 172.698 174.548 -1.850 RESID 44 (F): CA 54.125 54.125 55.776 -1.651 RESID 44 (F): CB 42.673 42.673 40.838 1.835 RESID 44 (F): H 7.756 7.756 8.150 -0.394 RESID 45 (A): N 122.901 122.901 124.726 -1.825 RESID 45 (A): HA 3.413 3.413 4.269 -0.856 RESID 45 (A): C 177.267 177.267 176.510 0.757 RESID 45 (A): CA 46.283 46.283 52.308 -6.025 RESID 45 (A): CB 15.780 15.780 17.810 -2.030 RESID 45 (A): H 9.739 9.739 8.672 1.067 RESID 46 (F): N 128.515 128.515 117.943 10.572 RESID 46 (F): HA 5.220 5.220 4.757 0.463 RESID 46 (F): C 173.387 173.387 174.701 -1.314 RESID 46 (F): CA 60.031 60.031 56.597 3.434 RESID 46 (F): CB 40.399 40.399 39.973 0.426 RESID 46 (F): H 7.994 7.994 7.585 0.409 RESID 47 (G): N 113.741 113.741 106.814 6.927 RESID 47 (G): C 167.774 167.774 171.408 -3.634 RESID 47 (G): CA 45.235 45.235 45.147 0.088 RESID 47 (G): H 7.796 7.796 6.885 0.911 RESID 48 (Y): N 119.637 119.637 120.200 -0.563 RESID 48 (Y): HA 5.338 5.338 4.829 0.509 RESID 48 (Y): C 175.042 175.042 173.819 1.223 RESID 48 (Y): CA 56.294 56.294 57.960 -1.666 RESID 48 (Y): CB 41.962 41.962 39.734 2.228 RESID 48 (Y): H 8.370 8.370 8.491 -0.121 RESID 49 (Q): N 121.776 121.776 127.051 -5.275 RESID 49 (Q): HA 4.817 4.817 4.782 0.035 RESID 49 (Q): CA 52.334 52.334 51.855 0.479 RESID 49 (Q): CB 33.874 33.874 30.436 3.438 RESID 49 (Q): H 9.163 9.163 8.348 0.815 RESID 50 (P): HA 4.742 4.742 4.343 0.399 RESID 50 (P): C 174.271 174.271 176.105 -1.834 RESID 50 (P): CA 62.790 62.790 62.495 0.295 RESID 50 (P): CB 34.665 34.665 32.394 2.271 RESID 51 (N): N 113.755 113.755 117.381 -3.626 RESID 51 (N): HA 5.080 5.080 5.057 0.023 RESID 51 (N): CA 50.999 50.999 51.104 -0.105 RESID 51 (N): CB 40.696 40.696 38.875 1.821 RESID 51 (N): H 8.229 8.229 8.423 -0.194 RESID 52 (P): HA 5.271 5.271 4.460 0.811 RESID 52 (P): C 176.525 176.525 175.683 0.842 RESID 52 (P): CA 63.591 63.591 62.691 0.901 RESID 52 (P): CB 34.907 34.907 31.881 3.026 RESID 53 (I): N 120.452 120.452 123.955 -3.503 RESID 53 (I): HA 4.066 4.066 4.339 -0.273 RESID 53 (I): C 174.236 174.236 174.657 -0.421 RESID 53 (I): CA 61.500 61.500 59.086 2.414 RESID 53 (I): CB 39.905 39.905 40.938 -1.033 RESID 53 (I): H 8.321 8.321 7.994 0.327 RESID 54 (E): N 129.279 129.279 123.404 5.875 RESID 54 (E): HA 5.467 5.467 4.624 0.843 RESID 54 (E): C 175.598 175.598 174.555 1.043 RESID 54 (E): CA 55.004 55.004 55.588 -0.584 RESID 54 (E): CB 30.907 30.907 31.830 -0.923 RESID 54 (E): H 8.458 8.458 8.310 0.148 RESID 55 (V): N 115.767 115.767 119.891 -4.124 RESID 55 (V): HA 4.656 4.656 4.612 0.044 RESID 55 (V): C 172.453 172.453 173.592 -1.139 RESID 55 (V): CA 56.739 56.739 58.423 -1.684 RESID 55 (V): CB 33.972 33.972 32.652 1.320 RESID 55 (V): H 8.492 8.492 8.303 0.189 RESID 56 (P): HA 4.667 4.667 4.697 -0.030 RESID 56 (P): C 177.445 177.445 177.440 0.005 RESID 56 (P): CA 61.678 61.678 62.190 -0.512 RESID 56 (P): CB 31.995 31.995 31.797 0.198 RESID 57 (Q): N 122.020 122.020 124.409 -2.389 RESID 57 (Q): HA 3.890 3.890 4.069 -0.179 RESID 57 (Q): C 176.735 176.735 176.930 -0.195 RESID 57 (Q): CA 56.872 56.872 56.382 0.490 RESID 57 (Q): CB 27.842 27.842 28.708 -0.866 RESID 57 (Q): H 8.466 8.466 8.282 0.184 RESID 58 (G): N 112.805 112.805 109.352 3.453 RESID 58 (G): C 172.686 172.686 173.382 -0.696 RESID 58 (G): CA 46.372 46.372 44.897 1.475 RESID 58 (G): H 8.713 8.713 8.430 0.283 RESID 59 (A): N 122.839 122.839 122.330 0.509 RESID 59 (A): HA 4.551 4.551 4.545 0.006 RESID 59 (A): C 176.659 176.659 175.134 1.525 RESID 59 (A): CA 50.732 50.732 50.894 -0.162 RESID 59 (A): CB 20.724 20.724 21.907 -1.183 RESID 59 (A): H 6.982 6.982 7.344 -0.362 RESID 60 (E): N 123.390 123.390 119.147 4.243 RESID 60 (E): HA 4.307 4.307 4.400 -0.093 RESID 60 (E): C 173.876 173.876 175.710 -1.834 RESID 60 (E): CA 56.828 56.828 56.823 0.005 RESID 60 (E): CB 30.314 30.314 30.947 -0.633 RESID 60 (E): H 8.260 8.260 8.397 -0.137 RESID 61 (I): N 130.883 130.883 123.270 7.613 RESID 61 (I): HA 4.822 4.822 4.558 0.264 RESID 61 (I): C 175.267 175.267 175.121 0.146 RESID 61 (I): CA 57.423 57.423 58.681 -1.258 RESID 61 (I): CB 35.752 35.752 38.040 -2.288 RESID 61 (I): H 9.103 9.103 8.117 0.986 RESID 62 (V): N 127.879 127.879 128.039 -0.160 RESID 62 (V): HA 4.348 4.348 4.529 -0.181 RESID 62 (V): C 175.598 175.598 175.473 0.125 RESID 62 (V): CA 60.743 60.743 61.889 -1.146 RESID 62 (V): CB 31.204 31.204 31.762 -0.558 RESID 62 (V): H 8.992 8.992 8.913 0.079 RESID 63 (F): N 125.354 125.354 129.803 -4.449 RESID 63 (F): HA 4.993 4.993 4.520 0.473 RESID 63 (F): C 175.507 175.507 174.922 0.585 RESID 63 (F): CA 57.807 57.807 59.199 -1.392 RESID 63 (F): CB 39.608 39.608 40.086 -0.478 RESID 63 (F): H 9.521 9.521 8.602 0.919 RESID 64 (K): N 123.471 123.471 122.779 0.692 RESID 64 (K): HA 5.093 5.093 5.308 -0.215 RESID 64 (K): C 175.877 175.877 175.548 0.329 RESID 64 (K): CA 54.381 54.381 55.303 -0.922 RESID 64 (K): CB 33.069 33.069 34.163 -1.094 RESID 64 (K): H 8.977 8.977 8.329 0.648 RESID 65 (I): N 125.792 125.792 125.605 0.187 RESID 65 (I): HA 5.803 5.803 5.345 0.458 RESID 65 (I): C 175.724 175.724 175.386 0.338 RESID 65 (I): CA 59.764 59.764 60.048 -0.284 RESID 65 (I): CB 41.388 41.388 40.598 0.790 RESID 65 (I): H 9.390 9.390 8.391 0.999 RESID 66 (T): N 119.455 119.455 120.750 -1.295 RESID 66 (T): HA 4.583 4.583 4.702 -0.119 RESID 66 (T): C 170.978 170.978 172.551 -1.573 RESID 66 (T): CA 61.233 61.233 61.050 0.183 RESID 66 (T): CB 70.456 70.456 69.924 0.532 RESID 66 (T): H 8.176 8.176 7.943 0.233 RESID 67 (S): N 115.523 115.523 121.821 -6.298 RESID 67 (S): HA 6.316 6.316 5.019 1.297 RESID 67 (S): C 174.516 174.516 172.739 1.777 RESID 67 (S): CA 51.222 51.222 55.501 -4.279 RESID 67 (S): CB 66.501 66.501 65.493 1.008 RESID 67 (S): H 7.190 7.190 8.490 -1.300 RESID 68 (P): HA 4.828 4.828 4.284 0.544 RESID 68 (P): C 174.360 174.360 175.722 -1.362 RESID 68 (P): CA 62.568 62.568 64.717 -2.149 RESID 68 (P): CB 32.489 32.489 31.973 0.516 RESID 69 (D): N 120.505 120.505 117.477 3.028 RESID 69 (D): HA 4.748 4.748 4.877 -0.129 RESID 69 (D): C 173.775 173.775 174.371 -0.596 RESID 69 (D): CA 55.449 55.449 53.728 1.721 RESID 69 (D): CB 41.981 41.981 42.342 -0.361 RESID 69 (D): H 8.594 8.594 8.322 0.272 RESID 70 (V): N 120.074 120.074 115.011 5.063 RESID 70 (V): HA 4.574 4.574 4.342 0.232 RESID 70 (V): C 174.866 174.866 174.384 0.482 RESID 70 (V): CA 59.231 59.231 60.065 -0.834 RESID 70 (V): CB 35.060 35.060 34.605 0.455 RESID 70 (V): H 10.855 10.855 7.697 3.158 RESID 71 (I): N 121.272 121.272 122.096 -0.824 RESID 71 (I): HA 4.438 4.438 4.102 0.336 RESID 71 (I): CA 62.434 62.434 60.149 2.285 RESID 71 (I): CB 38.521 38.521 38.848 -0.327 RESID 71 (I): H 7.670 7.670 8.487 -0.817 RESID 73 (G): C 172.580 172.580 173.463 -0.883 RESID 73 (G): CA 44.414 44.414 45.374 -0.960 RESID 74 (F): N 123.714 123.714 119.184 4.530 RESID 74 (F): HA 4.285 4.285 4.981 -0.696 RESID 74 (F): C 171.502 171.502 174.358 -2.856 RESID 74 (F): CA 58.697 58.697 54.337 4.360 RESID 74 (F): CB 40.795 40.795 40.113 0.682 RESID 74 (F): H 8.712 8.712 6.811 1.901 RESID 75 (H): N 124.835 124.835 118.692 6.143 RESID 75 (H): HA 5.458 5.458 4.973 0.485 RESID 75 (H): C 172.817 172.817 174.256 -1.439 RESID 75 (H): CA 52.423 52.423 54.022 -1.599 RESID 75 (H): CB 29.523 29.523 31.913 -2.390 RESID 75 (H): H 7.786 7.786 8.686 -0.900 RESID 76 (V): N 124.569 124.569 122.633 1.936 RESID 76 (V): HA 4.293 4.293 4.026 0.267 RESID 76 (V): C 175.843 175.843 175.829 0.014 RESID 76 (V): CA 60.699 60.699 60.201 0.498 RESID 76 (V): CB 30.368 30.368 34.998 -4.630 RESID 76 (V): H 6.558 6.558 8.400 -1.842 RESID 77 (E): N 132.091 132.091 125.465 6.626 RESID 77 (E): HA 3.889 3.889 4.209 -0.320 RESID 77 (E): C 176.941 176.941 177.499 -0.558 RESID 77 (E): CA 58.697 58.697 56.221 2.475 RESID 77 (E): CB 30.215 30.215 30.093 0.121 RESID 77 (E): H 8.977 8.977 8.261 0.716 RESID 78 (G): N 111.143 111.143 107.035 4.108 RESID 78 (G): C 174.152 174.152 174.194 -0.042 RESID 78 (G): CA 45.260 45.260 45.657 -0.397 RESID 78 (G): H 8.052 8.052 8.795 -0.743 RESID 79 (T): N 109.705 109.705 114.672 -4.967 RESID 79 (T): HA 4.949 4.949 4.478 0.471 RESID 79 (T): C 173.397 173.397 173.219 0.178 RESID 79 (T): CA 60.076 60.076 60.724 -0.648 RESID 79 (T): CB 72.829 72.829 71.291 1.538 RESID 79 (T): H 7.810 7.810 7.636 0.174 RESID 80 (N): N 116.427 116.427 121.105 -4.678 RESID 80 (N): HA 4.920 4.920 4.779 0.141 RESID 80 (N): C 175.665 175.665 174.429 1.236 RESID 80 (N): CA 52.023 52.023 52.863 -0.840 RESID 80 (N): CB 37.532 37.532 37.880 -0.348 RESID 80 (N): H 7.856 7.856 8.756 -0.900 RESID 81 (I): N 121.552 121.552 123.754 -2.202 RESID 81 (I): HA 3.797 3.797 4.049 -0.252 RESID 81 (I): C 176.564 176.564 174.015 2.549 RESID 81 (I): CA 62.523 62.523 60.900 1.623 RESID 81 (I): CB 38.101 38.101 37.677 0.424 RESID 81 (I): H 8.493 8.493 7.559 0.934 RESID 82 (N): N 131.507 131.507 126.811 4.696 RESID 82 (N): HA 5.151 5.151 4.926 0.225 RESID 82 (N): C 173.025 173.025 174.154 -1.129 RESID 82 (N): CA 54.267 54.267 52.411 1.856 RESID 82 (N): CB 39.806 39.806 40.300 -0.494 RESID 82 (N): H 8.911 8.911 8.145 0.766 RESID 83 (V): N 120.866 120.866 119.305 1.561 RESID 83 (V): HA 4.665 4.665 4.412 0.253 RESID 83 (V): C 173.954 173.954 174.051 -0.097 RESID 83 (V): CA 60.120 60.120 61.243 -1.123 RESID 83 (V): CB 35.653 35.653 33.485 2.168 RESID 83 (V): H 8.356 8.356 8.300 0.056 RESID 84 (E): N 125.997 125.997 125.274 0.723 RESID 84 (E): HA 4.587 4.587 4.439 0.148 RESID 84 (E): C 174.600 174.600 174.422 0.178 RESID 84 (E): CA 56.027 56.027 55.839 0.188 RESID 84 (E): CB 30.809 30.809 31.113 -0.303 RESID 84 (E): H 8.534 8.534 8.411 0.123 RESID 85 (V): N 125.888 125.888 123.346 2.542 RESID 85 (V): HA 4.049 4.049 4.252 -0.203 RESID 85 (V): C 173.256 173.256 174.892 -1.636 RESID 85 (V): CA 61.517 61.517 61.463 0.054 RESID 85 (V): CB 32.786 32.786 34.973 -2.187 RESID 85 (V): H 8.782 8.782 8.255 0.527 RESID 86 (L): N 128.745 128.745 125.650 3.095 RESID 86 (L): HA 4.801 4.801 4.394 0.407 RESID 86 (L): CA 51.934 51.934 53.605 -1.671 RESID 86 (L): CB 42.410 42.410 41.471 0.939 RESID 86 (L): H 9.131 9.131 8.380 0.751 RESID 87 (P): HA 4.664 4.664 4.292 0.372 RESID 87 (P): C 178.454 178.454 177.461 0.993 RESID 87 (P): CA 62.612 62.612 63.025 -0.413 RESID 87 (P): CB 31.205 31.205 32.277 -1.072 RESID 88 (G): N 112.804 112.804 108.317 4.487 RESID 88 (G): C 173.451 173.451 173.238 0.213 RESID 88 (G): CA 45.082 45.082 45.037 0.045 RESID 88 (G): H 9.103 9.103 8.598 0.505 RESID 89 (E): N 118.355 118.355 117.861 0.494 RESID 89 (E): HA 5.100 5.100 4.683 0.417 RESID 89 (E): C 176.719 176.719 173.954 2.765 RESID 89 (E): CA 54.247 54.247 54.788 -0.541 RESID 89 (E): CB 32.863 32.863 34.055 -1.192 RESID 89 (E): H 7.764 7.764 7.468 0.296 RESID 90 (V): N 127.142 127.142 121.981 5.161 RESID 90 (V): HA 4.500 4.500 5.003 -0.503 RESID 90 (V): C 176.838 176.838 175.034 1.804 RESID 90 (V): CA 61.856 61.856 60.479 1.377 RESID 90 (V): CB 33.138 33.138 33.047 0.091 RESID 90 (V): H 8.830 8.830 7.934 0.896 RESID 91 (S): N 127.859 127.859 124.048 3.811 RESID 91 (S): HA 4.924 4.924 4.719 0.205 RESID 91 (S): C 173.015 173.015 173.805 -0.790 RESID 91 (S): CA 58.118 58.118 58.497 -0.379 RESID 91 (S): CB 63.931 63.931 64.668 -0.737 RESID 91 (S): H 9.710 9.710 8.373 1.337 RESID 92 (T): N 122.627 122.627 117.203 5.424 RESID 92 (T): HA 5.682 5.682 5.570 0.112 RESID 92 (T): C 174.480 174.480 173.863 0.617 RESID 92 (T): CA 61.856 61.856 61.105 0.751 RESID 92 (T): CB 70.160 70.160 71.206 -1.045 RESID 92 (T): H 8.864 8.864 8.191 0.673 RESID 93 (V): N 126.698 126.698 123.210 3.488 RESID 93 (V): HA 4.507 4.507 4.512 -0.005 RESID 93 (V): C 173.002 173.002 174.758 -1.756 RESID 93 (V): CA 60.654 60.654 61.958 -1.304 RESID 93 (V): CB 35.653 35.653 36.400 -0.747 RESID 93 (V): H 8.806 8.806 8.413 0.393 RESID 94 (R): N 126.396 126.396 125.495 0.901 RESID 94 (R): HA 5.890 5.890 4.923 0.967 RESID 94 (R): C 175.885 175.885 175.223 0.662 RESID 94 (R): CA 54.381 54.381 55.362 -0.981 RESID 94 (R): CB 32.588 32.588 29.321 3.267 RESID 94 (R): H 8.630 8.630 8.746 -0.116 RESID 95 (Y): N 126.390 126.390 124.490 1.900 RESID 95 (Y): HA 4.320 4.320 4.758 -0.438 RESID 95 (Y): C 172.683 172.683 174.175 -1.492 RESID 95 (Y): CA 59.586 59.586 58.013 1.573 RESID 95 (Y): CB 44.453 44.453 40.895 3.558 RESID 95 (Y): H 9.623 9.623 8.054 1.569 RESID 96 (T): N 121.396 121.396 119.319 2.077 RESID 96 (T): HA 4.684 4.684 4.658 0.026 RESID 96 (T): C 172.729 172.729 172.835 -0.106 RESID 96 (T): CA 61.322 61.322 60.573 0.749 RESID 96 (T): CB 70.160 70.160 70.754 -0.594 RESID 96 (T): H 6.742 6.742 7.741 -0.999 RESID 97 (F): N 126.539 126.539 124.781 1.758 RESID 97 (F): HA 4.453 4.453 4.637 -0.184 RESID 97 (F): C 176.075 176.075 175.563 0.512 RESID 97 (F): CA 58.207 58.207 57.032 1.175 RESID 97 (F): CB 39.908 39.908 42.132 -2.224 RESID 97 (F): H 8.933 8.933 8.696 0.237 RESID 98 (K): N 123.417 123.417 119.010 4.407 RESID 98 (K): HA 4.393 4.393 4.456 -0.063 RESID 98 (K): C 175.939 175.939 175.992 -0.053 RESID 98 (K): CA 56.783 56.783 56.126 0.657 RESID 98 (K): CB 32.984 32.984 33.864 -0.880 RESID 98 (K): H 8.604 8.604 8.500 0.104 RESID 99 (R): N 118.424 118.424 120.180 -1.756 RESID 99 (R): HA 5.020 5.020 4.709 0.311 RESID 99 (R): C 174.332 174.332 173.464 0.868 RESID 99 (R): CA 52.601 52.601 53.869 -1.268 RESID 99 (R): CB 31.600 31.600 32.062 -0.463 RESID 99 (R): H 7.801 7.801 7.927 -0.126 RESID 100 (P): HA 4.383 4.383 4.366 0.017 RESID 100 (P): C 175.190 175.190 176.627 -1.437 RESID 100 (P): CA 62.568 62.568 62.624 -0.056 RESID 100 (P): CB 32.588 32.588 32.279 0.310 RESID 101 (G): N 108.626 108.626 107.666 0.960 RESID 101 (G): C 171.375 171.375 172.133 -0.758 RESID 101 (G): CA 44.103 44.103 44.949 -0.846 RESID 101 (G): H 8.685 8.685 7.690 0.995 RESID 102 (E): N 119.327 119.327 123.076 -3.749 RESID 102 (E): HA 5.151 5.151 4.492 0.659 RESID 102 (E): C 176.066 176.066 174.935 1.131 RESID 102 (E): CA 55.404 55.404 55.005 0.399 RESID 102 (E): CB 31.204 31.204 30.958 0.246 RESID 102 (E): H 8.144 8.144 8.354 -0.210 RESID 103 (Y): N 125.807 125.807 120.791 5.016 RESID 103 (Y): HA 4.646 4.646 4.898 -0.252 RESID 103 (Y): C 174.711 174.711 173.616 1.095 RESID 103 (Y): CA 56.338 56.338 56.406 -0.068 RESID 103 (Y): CB 40.189 40.189 40.686 -0.497 RESID 103 (Y): H 9.687 9.687 8.495 1.192 RESID 104 (R): N 124.463 124.463 120.287 4.176 RESID 104 (R): HA 4.627 4.627 5.174 -0.547 RESID 104 (R): C 174.570 174.570 175.296 -0.726 RESID 104 (R): CA 56.765 56.765 54.354 2.411 RESID 104 (R): CB 31.698 31.698 33.416 -1.718 RESID 104 (R): H 8.902 8.902 8.207 0.695 RESID 105 (I): N 124.589 124.589 119.230 5.359 RESID 105 (I): HA 4.369 4.369 3.899 0.470 RESID 105 (I): C 175.576 175.576 174.137 1.439 RESID 105 (I): CA 59.935 59.935 62.007 -2.072 RESID 105 (I): CB 39.811 39.811 38.500 1.311 RESID 105 (I): H 8.289 8.289 8.557 -0.268 RESID 106 (I): N 121.777 121.777 124.586 -2.809 RESID 106 (I): HA 5.038 5.038 4.489 0.549 RESID 106 (I): CA 59.223 59.223 60.048 -0.825 RESID 106 (I): CB 42.475 42.475 39.122 3.353 RESID 106 (I): H 8.765 8.765 8.571 0.194 RESID 109 (Q): HA 4.122 4.122 4.442 -0.320 RESID 109 (Q): C 175.724 175.724 174.064 1.660 RESID 109 (Q): CA 56.472 56.472 55.118 1.354 RESID 109 (Q): CB 29.128 29.128 29.274 -0.146 RESID 110 (Y): N 120.856 120.856 120.578 0.278 RESID 110 (Y): HA 4.489 4.489 4.670 -0.181 RESID 110 (Y): CA 57.985 57.985 58.290 -0.305 RESID 110 (Y): CB 37.927 37.927 38.723 -0.796 RESID 110 (Y): H 8.191 8.191 8.628 -0.437 RESID 111 (C): N 120.561 120.561 123.158 -2.597 RESID 111 (C): HA 4.383 4.383 4.468 -0.085 RESID 111 (C): C 174.692 174.692 174.098 0.594 RESID 111 (C): CA 58.617 58.617 59.168 -0.551 RESID 111 (C): CB 27.976 27.976 29.562 -1.586 RESID 111 (C): H 8.166 8.166 8.752 -0.586 RESID 112 (G): N 111.467 111.467 107.592 3.875 RESID 112 (G): C 173.900 173.900 173.499 0.401 RESID 112 (G): CA 45.145 45.145 44.924 0.221 RESID 112 (G): H 8.239 8.239 7.856 0.383 RESID 113 (L): N 122.150 122.150 120.021 2.129 RESID 113 (L): HA 4.324 4.324 3.899 0.425 RESID 113 (L): C 178.068 178.068 177.407 0.661 RESID 113 (L): CA 55.718 55.718 55.013 0.705 RESID 113 (L): CB 42.079 42.079 42.493 -0.414 RESID 113 (L): H 8.179 8.179 7.616 0.563 RESID 114 (G): N 109.278 109.278 108.516 0.762 RESID 114 (G): C 174.142 174.142 173.662 0.480 RESID 114 (G): CA 45.349 45.349 46.242 -0.893 RESID 114 (G): H 8.393 8.393 8.699 -0.306 RESID 117 (N): N 120.387 120.387 119.679 0.708 RESID 117 (N): HA 4.678 4.678 4.695 -0.017 RESID 117 (N): C 174.422 174.422 175.900 -1.478 RESID 117 (N): CA 53.179 53.179 53.691 -0.512 RESID 117 (N): CB 39.015 39.015 38.917 0.098 RESID 117 (N): H 8.522 8.522 8.149 0.373 RESID 118 (M): N 120.526 120.526 123.756 -3.230 RESID 118 (M): C 173.321 173.321 175.891 -2.570 RESID 118 (M): CA 55.360 55.360 55.256 0.104 RESID 118 (M): CB 34.467 34.467 33.053 1.414 RESID 118 (M): H 7.981 7.981 8.525 -0.544 RESID 119 (F): N 119.704 119.704 118.031 1.673 RESID 119 (F): HA 5.822 5.822 4.691 1.131 RESID 119 (F): C 174.894 174.894 176.573 -1.679 RESID 119 (F): CA 56.116 56.116 57.596 -1.480 RESID 119 (F): CB 42.377 42.377 40.110 2.267 RESID 119 (F): H 8.068 8.068 8.194 -0.126 RESID 120 (G): N 109.869 109.869 110.885 -1.016 RESID 120 (G): C 172.817 172.817 174.218 -1.401 RESID 120 (G): CA 44.281 44.281 44.184 0.097 RESID 120 (G): H 8.984 8.984 8.846 0.138 RESID 121 (T): N 115.820 115.820 121.269 -5.449 RESID 121 (T): HA 5.068 5.068 4.169 0.899 RESID 121 (T): C 173.062 173.062 173.559 -0.497 RESID 121 (T): CA 62.745 62.745 64.559 -1.814 RESID 121 (T): CB 72.533 72.533 69.284 3.249 RESID 121 (T): H 8.123 8.123 7.808 0.315 RESID 122 (I): N 127.420 127.420 126.896 0.524 RESID 122 (I): HA 4.835 4.835 4.259 0.576 RESID 122 (I): C 174.260 174.260 173.224 1.036 RESID 122 (I): CA 60.076 60.076 60.590 -0.513 RESID 122 (I): CB 40.399 40.399 42.807 -2.408 RESID 122 (I): H 9.152 9.152 8.654 0.498 RESID 123 (V): N 130.032 130.032 125.319 4.713 RESID 123 (V): HA 4.379 4.379 4.089 0.290 RESID 123 (V): C 174.012 174.012 173.305 0.707 RESID 123 (V): CA 61.811 61.811 60.309 1.502 RESID 123 (V): CB 33.280 33.280 35.417 -2.137 RESID 123 (V): H 9.601 9.601 8.170 1.431 RESID 124 (V): N 128.765 128.765 128.988 -0.223 RESID 124 (V): HA 4.699 4.699 4.463 0.236 RESID 124 (V): C 177.239 177.239 175.125 2.114 RESID 124 (V): CA 60.565 60.565 61.017 -0.452 RESID 124 (V): CB 31.303 31.303 32.946 -1.643 RESID 124 (V): H 9.056 9.056 7.886 1.170 RESID 125 (K): N 129.953 129.953 127.269 2.684 RESID 125 (K): HA 4.341 4.341 4.642 -0.301 RESID 125 (K): C 175.317 175.317 176.375 -1.058 RESID 125 (K): CA 55.449 55.449 53.898 1.550 RESID 125 (K): CB 33.577 33.577 33.147 0.430 RESID 125 (K): H 8.854 8.854 8.619 0.235 N HA C CA CB H RESID 3 (I): 3.320 -0.159 -0.137 -0.494 0.717 0.217 RESID 4 (P): ----- -0.211 0.499 0.164 -0.686 ----- RESID 5 (A): 3.946 -0.079 0.246 0.933 -1.757 0.637 RESID 6 (G): 0.230 ----- -0.158 -0.631 ----- -0.272 RESID 7 (K): 1.474 -0.066 1.232 0.398 -1.283 -0.007 RESID 8 (L): 5.690 0.152 1.653 -0.759 0.096 -0.107 RESID 9 (E): 5.740 -0.288 -0.457 1.616 -2.102 0.049 RESID 10 (R): 0.077 0.504 -0.517 -1.033 1.954 -0.350 RESID 11 (V): -3.356 0.012 -1.285 -0.455 0.566 0.113 RESID 12 (D): 6.895 -0.014 ----- -1.258 -2.364 0.157 RESID 13 (P): ----- ----- 0.567 0.412 -0.269 ----- RESID 14 (T): -5.105 0.156 1.386 -1.005 0.387 0.200 RESID 15 (T): -0.598 0.272 2.938 -0.253 1.469 -0.423 RESID 16 (V): -0.726 0.343 0.418 0.452 -0.739 -0.222 RESID 17 (R): -0.230 0.009 -2.190 -0.688 0.478 0.032 RESID 18 (Q): -0.635 0.061 0.103 0.168 1.203 -0.196 RESID 19 (E): -0.712 0.119 0.133 -0.575 0.404 0.057 RESID 20 (G): 1.126 ----- 1.812 -0.174 ----- 0.736 RESID 21 (P): ----- -0.470 -0.066 0.433 -1.053 ----- RESID 22 (W): 2.337 -0.296 -1.290 2.873 0.701 0.636 RESID 23 (A): -0.704 -0.517 -0.495 1.770 -1.184 0.117 RESID 24 (D): -2.369 0.078 1.715 -1.448 -1.420 0.259 RESID 25 (P): ----- 0.015 -0.122 0.381 -0.102 ----- RESID 26 (A): -1.121 0.112 1.347 0.475 -0.048 -0.032 RESID 27 (Q): 2.094 0.160 -0.438 -0.071 0.451 0.164 RESID 28 (A): -1.696 0.145 -0.854 1.069 1.537 -0.442 RESID 29 (V): -3.541 -0.040 1.065 1.095 -1.303 0.072 RESID 30 (V): 2.027 -0.135 0.174 0.380 0.384 1.177 RESID 31 (Q): 4.194 -0.138 0.932 0.231 -1.915 0.407 RESID 32 (T): -1.257 -0.203 0.154 0.647 -1.040 0.068 RESID 33 (G): 2.100 ----- -1.673 1.612 ----- 0.626 RESID 34 (P): ----- ----- 0.313 0.549 -1.208 ----- RESID 35 (N): 3.384 0.157 0.369 -0.862 0.541 0.468 RESID 36 (Q): 2.205 0.673 -0.406 0.246 3.334 -0.541 RESID 37 (Y): 1.182 0.299 -1.414 -0.248 0.146 0.057 RESID 38 (T): 1.121 0.569 -1.301 -1.151 1.425 0.503 RESID 39 (V): -0.710 1.092 0.294 -1.969 1.922 0.397 RESID 40 (Y): 5.874 -0.307 -0.836 1.680 -2.810 0.693 RESID 41 (V): -0.707 0.868 0.981 -0.815 0.727 -0.660 RESID 42 (L): -1.209 0.290 -0.018 -0.604 0.597 0.846 RESID 43 (A): 0.907 -0.037 -1.801 -2.092 -0.959 0.632 RESID 44 (F): -2.031 0.356 -1.850 -1.651 1.835 -0.394 RESID 45 (A): -1.825 -0.856 0.757 -6.025 -2.030 1.067 RESID 46 (F): 10.572 0.463 -1.314 3.434 0.426 0.409 RESID 47 (G): 6.927 ----- -3.634 0.088 ----- 0.911 RESID 48 (Y): -0.563 0.509 1.223 -1.666 2.228 -0.121 RESID 49 (Q): -5.275 0.035 ----- 0.479 3.438 0.815 RESID 50 (P): ----- 0.399 -1.834 0.295 2.271 ----- RESID 51 (N): -3.626 0.023 ----- -0.105 1.821 -0.194 RESID 52 (P): ----- 0.811 0.842 0.901 3.026 ----- RESID 53 (I): -3.503 -0.273 -0.421 2.414 -1.033 0.327 RESID 54 (E): 5.875 0.843 1.043 -0.584 -0.923 0.148 RESID 55 (V): -4.124 0.044 -1.139 -1.684 1.320 0.189 RESID 56 (P): ----- -0.030 0.005 -0.512 0.198 ----- RESID 57 (Q): -2.389 -0.179 -0.195 0.490 -0.866 0.184 RESID 58 (G): 3.453 ----- -0.696 1.475 ----- 0.283 RESID 59 (A): 0.509 0.006 1.525 -0.162 -1.183 -0.362 RESID 60 (E): 4.243 -0.093 -1.834 0.005 -0.633 -0.137 RESID 61 (I): 7.613 0.264 0.146 -1.258 -2.288 0.986 RESID 62 (V): -0.160 -0.181 0.125 -1.146 -0.558 0.079 RESID 63 (F): -4.449 0.473 0.585 -1.392 -0.478 0.919 RESID 64 (K): 0.692 -0.215 0.329 -0.922 -1.094 0.648 RESID 65 (I): 0.187 0.458 0.338 -0.284 0.790 0.999 RESID 66 (T): -1.295 -0.119 -1.573 0.183 0.532 0.233 RESID 67 (S): -6.298 1.297 1.777 -4.279 1.008 -1.300 RESID 68 (P): ----- 0.544 -1.362 -2.149 0.516 ----- RESID 69 (D): 3.028 -0.129 -0.596 1.721 -0.361 0.272 RESID 70 (V): 5.063 0.232 0.482 -0.834 0.455 3.158 RESID 71 (I): -0.824 0.336 ----- 2.285 -0.327 -0.817 RESID 73 (G): ----- ----- -0.883 -0.960 ----- ----- RESID 74 (F): 4.530 -0.696 -2.856 4.360 0.682 1.901 RESID 75 (H): 6.143 0.485 -1.439 -1.599 -2.390 -0.900 RESID 76 (V): 1.936 0.267 0.014 0.498 -4.630 -1.842 RESID 77 (E): 6.626 -0.320 -0.558 2.475 0.121 0.716 RESID 78 (G): 4.108 ----- -0.042 -0.397 ----- -0.743 RESID 79 (T): -4.967 0.471 0.178 -0.648 1.538 0.174 RESID 80 (N): -4.678 0.141 1.236 -0.840 -0.348 -0.900 RESID 81 (I): -2.202 -0.252 2.549 1.623 0.424 0.934 RESID 82 (N): 4.696 0.225 -1.129 1.856 -0.494 0.766 RESID 83 (V): 1.561 0.253 -0.097 -1.123 2.168 0.056 RESID 84 (E): 0.723 0.148 0.178 0.188 -0.303 0.123 RESID 85 (V): 2.542 -0.203 -1.636 0.054 -2.187 0.527 RESID 86 (L): 3.095 0.407 ----- -1.671 0.939 0.751 RESID 87 (P): ----- 0.372 0.993 -0.413 -1.072 ----- RESID 88 (G): 4.487 ----- 0.213 0.045 ----- 0.505 RESID 89 (E): 0.494 0.417 2.765 -0.541 -1.192 0.296 RESID 90 (V): 5.161 -0.503 1.804 1.377 0.091 0.896 RESID 91 (S): 3.811 0.205 -0.790 -0.379 -0.737 1.337 RESID 92 (T): 5.424 0.112 0.617 0.751 -1.045 0.673 RESID 93 (V): 3.488 -0.005 -1.756 -1.304 -0.747 0.393 RESID 94 (R): 0.901 0.967 0.662 -0.981 3.267 -0.116 RESID 95 (Y): 1.900 -0.438 -1.492 1.573 3.558 1.569 RESID 96 (T): 2.077 0.026 -0.106 0.749 -0.594 -0.999 RESID 97 (F): 1.758 -0.184 0.512 1.175 -2.224 0.237 RESID 98 (K): 4.407 -0.063 -0.053 0.657 -0.880 0.104 RESID 99 (R): -1.756 0.311 0.868 -1.268 -0.463 -0.126 RESID 100 (P): ----- 0.017 -1.437 -0.056 0.310 ----- RESID 101 (G): 0.960 ----- -0.758 -0.846 ----- 0.995 RESID 102 (E): -3.749 0.659 1.131 0.399 0.246 -0.210 RESID 103 (Y): 5.016 -0.252 1.095 -0.068 -0.497 1.192 RESID 104 (R): 4.176 -0.547 -0.726 2.411 -1.718 0.695 RESID 105 (I): 5.359 0.470 1.439 -2.072 1.311 -0.268 RESID 106 (I): -2.809 0.549 ----- -0.825 3.353 0.194 RESID 109 (Q): ----- -0.320 1.660 1.354 -0.146 ----- RESID 110 (Y): 0.278 -0.181 ----- -0.305 -0.796 -0.437 RESID 111 (C): -2.597 -0.085 0.594 -0.551 -1.586 -0.586 RESID 112 (G): 3.875 ----- 0.401 0.221 ----- 0.383 RESID 113 (L): 2.129 0.425 0.661 0.705 -0.414 0.563 RESID 114 (G): 0.762 ----- 0.480 -0.893 ----- -0.306 RESID 117 (N): 0.708 -0.017 -1.478 -0.512 0.098 0.373 RESID 118 (M): -3.230 ----- -2.570 0.104 1.414 -0.544 RESID 119 (F): 1.673 1.131 -1.679 -1.480 2.267 -0.126 RESID 120 (G): -1.016 ----- -1.401 0.097 ----- 0.138 RESID 121 (T): -5.449 0.899 -0.497 -1.814 3.249 0.315 RESID 122 (I): 0.524 0.576 1.036 -0.513 -2.408 0.498 RESID 123 (V): 4.713 0.290 0.707 1.502 -2.137 1.431 RESID 124 (V): -0.223 0.236 2.114 -0.452 -1.643 1.170 RESID 125 (K): 2.684 -0.301 -1.058 1.550 0.430 0.235 DATA CS_STAT_INFO N RMS: 3.648 ppm Count: 126 Average Difference: -1.222 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 126 Average Difference: -0.151 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 112 Average Difference: 0.031 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 119 Average Difference: 0.055 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.546 ppm Count: 107 Average Difference: -0.017 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 126 Average Difference: -0.247 +/- 0.731 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 123.082 3.055 RESID 2 (V): HA 4.026 4.026 4.142 -0.116 RESID 2 (V): C 176.484 176.484 175.223 1.261 RESID 2 (V): CA 62.568 62.568 62.526 0.042 RESID 2 (V): CB 32.391 32.391 30.423 1.968 RESID 2 (V): H 8.035 8.035 8.233 -0.198 RESID 3 (I): N 124.059 124.059 125.537 -1.478 RESID 3 (I): HA 4.495 4.495 4.671 -0.176 RESID 3 (I): C 174.606 174.606 174.930 -0.324 RESID 3 (I): CA 58.385 58.385 58.384 0.001 RESID 3 (I): CB 38.521 38.521 37.872 0.649 RESID 3 (I): H 7.856 7.856 7.728 0.128 RESID 4 (P): HA 4.373 4.373 4.450 -0.077 RESID 4 (P): C 176.585 176.585 175.580 1.005 RESID 4 (P): CA 63.190 63.190 62.804 0.386 RESID 4 (P): CB 31.964 31.964 32.193 -0.229 RESID 5 (A): N 125.371 125.371 121.176 4.195 RESID 5 (A): HA 4.287 4.287 4.320 -0.033 RESID 5 (A): C 178.454 178.454 177.618 0.836 RESID 5 (A): CA 52.735 52.735 52.618 0.117 RESID 5 (A): CB 19.043 19.043 19.123 -0.080 RESID 5 (A): H 8.458 8.458 8.260 0.198 RESID 6 (G): N 108.626 108.626 108.221 0.405 RESID 6 (G): C 173.996 173.996 174.135 -0.139 RESID 6 (G): CA 45.171 45.171 44.928 0.243 RESID 6 (G): H 8.378 8.378 8.264 0.114 RESID 7 (K): N 121.320 121.320 119.563 1.757 RESID 7 (K): HA 4.329 4.329 4.599 -0.270 RESID 7 (K): C 176.362 176.362 176.457 -0.095 RESID 7 (K): CA 56.116 56.116 55.466 0.650 RESID 7 (K): CB 32.984 32.984 34.149 -1.165 RESID 7 (K): H 7.976 7.976 7.622 0.354 RESID 8 (L): N 124.548 124.548 117.532 7.016 RESID 8 (L): HA 4.391 4.391 4.379 0.012 RESID 8 (L): C 176.772 176.772 177.083 -0.311 RESID 8 (L): CA 55.182 55.182 54.816 0.367 RESID 8 (L): CB 42.475 42.475 42.282 0.193 RESID 8 (L): H 8.283 8.283 8.242 0.041 RESID 9 (E): N 124.888 124.888 119.503 5.385 RESID 9 (E): HA 4.390 4.390 4.201 0.189 RESID 9 (E): C 174.919 174.919 175.836 -0.917 RESID 9 (E): CA 56.472 56.472 57.439 -0.967 RESID 9 (E): CB 30.611 30.611 30.050 0.561 RESID 9 (E): H 8.679 8.679 8.716 -0.037 RESID 10 (R): N 123.557 123.557 122.758 0.799 RESID 10 (R): HA 4.972 4.972 4.467 0.505 RESID 10 (R): C 175.727 175.727 175.491 0.236 RESID 10 (R): CA 55.085 55.085 55.673 -0.589 RESID 10 (R): CB 32.545 32.545 31.836 0.709 RESID 10 (R): H 8.248 8.248 8.461 -0.213 RESID 11 (V): N 118.077 118.077 118.843 -0.766 RESID 11 (V): HA 4.380 4.380 4.581 -0.201 RESID 11 (V): C 173.297 173.297 174.031 -0.734 RESID 11 (V): CA 59.586 59.586 58.927 0.659 RESID 11 (V): CB 34.763 34.763 35.428 -0.665 RESID 11 (V): H 8.039 8.039 8.389 -0.350 RESID 12 (D): N 123.786 123.786 114.838 8.948 RESID 12 (D): HA 4.951 4.951 4.926 0.025 RESID 12 (D): CA 50.599 50.599 51.031 -0.432 RESID 12 (D): CB 41.388 41.388 41.819 -0.431 RESID 12 (D): H 8.313 8.313 7.967 0.346 RESID 13 (P): C 177.705 177.705 177.419 0.286 RESID 13 (P): CA 64.739 64.739 64.064 0.675 RESID 13 (P): CB 31.622 31.622 31.809 -0.187 RESID 14 (T): N 109.188 109.188 115.225 -6.037 RESID 14 (T): HA 4.252 4.252 4.092 0.160 RESID 14 (T): C 176.733 176.733 175.549 1.184 RESID 14 (T): CA 63.996 63.996 65.312 -1.317 RESID 14 (T): CB 69.270 69.270 68.820 0.449 RESID 14 (T): H 8.413 8.413 8.188 0.225 RESID 15 (T): N 108.904 108.904 111.159 -2.255 RESID 15 (T): HA 4.733 4.733 4.499 0.234 RESID 15 (T): C 177.174 177.174 174.310 2.864 RESID 15 (T): CA 61.589 61.589 61.569 0.020 RESID 15 (T): CB 70.654 70.654 69.224 1.430 RESID 15 (T): H 7.413 7.413 7.816 -0.403 RESID 16 (V): N 122.387 122.387 123.649 -1.262 RESID 16 (V): HA 4.198 4.198 3.800 0.398 RESID 16 (V): C 175.683 175.683 175.287 0.396 RESID 16 (V): CA 64.452 64.452 65.318 -0.866 RESID 16 (V): CB 31.501 31.501 32.151 -0.650 RESID 16 (V): H 7.143 7.143 7.283 -0.140 RESID 17 (R): N 115.917 115.917 115.996 -0.079 RESID 17 (R): HA 4.271 4.271 4.353 -0.082 RESID 17 (R): C 175.861 175.861 178.069 -2.208 RESID 17 (R): CA 57.050 57.050 57.553 -0.503 RESID 17 (R): CB 30.026 30.026 29.544 0.482 RESID 17 (R): H 8.227 8.227 8.234 -0.007 RESID 18 (Q): N 117.044 117.044 117.784 -0.740 RESID 18 (Q): HA 4.399 4.399 4.368 0.031 RESID 18 (Q): C 175.506 175.506 175.418 0.088 RESID 18 (Q): CA 57.139 57.139 56.964 0.175 RESID 18 (Q): CB 30.809 30.809 29.606 1.203 RESID 18 (Q): H 7.765 7.765 7.988 -0.223 RESID 19 (E): N 118.659 118.659 119.095 -0.436 RESID 19 (E): HA 4.559 4.559 4.413 0.146 RESID 19 (E): C 175.081 175.081 175.279 -0.198 RESID 19 (E): CA 55.182 55.182 55.680 -0.498 RESID 19 (E): CB 32.391 32.391 31.664 0.727 RESID 19 (E): H 8.070 8.070 8.115 -0.045 RESID 20 (G): N 113.694 113.694 112.896 0.798 RESID 20 (G): C 174.150 174.150 172.387 1.763 RESID 20 (G): CA 44.548 44.548 44.802 -0.254 RESID 20 (G): H 8.933 8.933 8.132 0.801 RESID 21 (P): HA 3.673 3.673 4.179 -0.506 RESID 21 (P): C 176.703 176.703 176.633 0.070 RESID 21 (P): CA 64.881 64.881 64.582 0.299 RESID 21 (P): CB 30.037 30.037 31.099 -1.062 RESID 22 (W): N 117.898 117.898 115.844 2.054 RESID 22 (W): HA 4.315 4.315 4.701 -0.386 RESID 22 (W): C 174.965 174.965 176.632 -1.667 RESID 22 (W): CA 60.521 60.521 57.879 2.642 RESID 22 (W): CB 29.271 29.271 28.842 0.429 RESID 22 (W): H 8.759 8.759 8.205 0.554 RESID 23 (A): N 120.887 120.887 121.890 -1.003 RESID 23 (A): HA 3.924 3.924 4.483 -0.559 RESID 23 (A): C 177.520 177.520 178.307 -0.787 RESID 23 (A): CA 54.781 54.781 53.122 1.659 RESID 23 (A): CB 18.548 18.548 19.574 -1.026 RESID 23 (A): H 7.232 7.232 7.055 0.177 RESID 24 (D): N 115.176 115.176 118.189 -3.013 RESID 24 (D): HA 5.186 5.186 5.071 0.115 RESID 24 (D): C 176.860 176.860 176.121 0.739 RESID 24 (D): CA 49.620 49.620 51.775 -2.155 RESID 24 (D): CB 41.487 41.487 42.204 -0.717 RESID 24 (D): H 7.718 7.718 7.529 0.189 RESID 25 (P): HA 4.299 4.299 4.362 -0.063 RESID 25 (P): C 177.445 177.445 177.668 -0.223 RESID 25 (P): CA 64.481 64.481 64.661 -0.180 RESID 25 (P): CB 31.896 31.896 32.081 -0.185 RESID 26 (A): N 120.150 120.150 119.842 0.308 RESID 26 (A): HA 4.305 4.305 4.237 0.068 RESID 26 (A): C 179.061 179.061 178.200 0.861 RESID 26 (A): CA 53.847 53.847 53.680 0.167 RESID 26 (A): CB 18.252 18.252 18.204 0.048 RESID 26 (A): H 8.158 8.158 8.219 -0.061 RESID 27 (Q): N 117.617 117.617 116.653 0.964 RESID 27 (Q): HA 4.695 4.695 4.319 0.376 RESID 27 (Q): C 175.309 175.309 176.327 -1.018 RESID 27 (Q): CA 54.258 54.258 55.562 -1.304 RESID 27 (Q): CB 28.732 28.732 28.386 0.346 RESID 27 (Q): H 7.732 7.732 7.506 0.226 RESID 28 (A): N 122.069 122.069 122.688 -0.619 RESID 28 (A): HA 4.381 4.381 4.315 0.066 RESID 28 (A): C 176.358 176.358 177.944 -1.586 RESID 28 (A): CA 55.582 55.582 53.862 1.720 RESID 28 (A): CB 20.921 20.921 19.498 1.423 RESID 28 (A): H 6.996 6.996 7.289 -0.293 RESID 29 (V): N 114.478 114.478 119.794 -5.316 RESID 29 (V): HA 4.707 4.707 4.506 0.201 RESID 29 (V): C 176.252 176.252 175.688 0.564 RESID 29 (V): CA 61.989 61.989 63.280 -1.291 RESID 29 (V): CB 31.600 31.600 30.954 0.646 RESID 29 (V): H 7.868 7.868 8.050 -0.182 RESID 30 (V): N 129.718 129.718 126.605 3.113 RESID 30 (V): HA 4.387 4.387 4.437 -0.050 RESID 30 (V): C 175.107 175.107 175.006 0.101 RESID 30 (V): CA 60.743 60.743 60.779 -0.036 RESID 30 (V): CB 35.258 35.258 35.996 -0.738 RESID 30 (V): H 9.556 9.556 8.638 0.918 RESID 31 (Q): N 129.372 129.372 127.245 2.127 RESID 31 (Q): HA 4.141 4.141 4.157 -0.016 RESID 31 (Q): C 176.413 176.413 175.618 0.795 RESID 31 (Q): CA 57.050 57.050 57.288 -0.238 RESID 31 (Q): CB 27.051 27.051 28.718 -1.667 RESID 31 (Q): H 9.153 9.153 8.821 0.332 RESID 32 (T): N 119.775 119.775 120.065 -0.290 RESID 32 (T): HA 4.392 4.392 4.517 -0.125 RESID 32 (T): C 174.102 174.102 174.477 -0.375 RESID 32 (T): CA 61.678 61.678 61.630 0.048 RESID 32 (T): CB 68.775 68.775 69.926 -1.151 RESID 32 (T): H 8.266 8.266 8.108 0.158 RESID 33 (G): N 111.761 111.761 109.603 2.158 RESID 33 (G): C 170.586 170.586 172.669 -2.083 RESID 33 (G): CA 45.082 45.082 43.379 1.703 RESID 33 (G): H 7.997 7.997 7.519 0.478 RESID 34 (P): C 176.674 176.674 176.264 0.410 RESID 34 (P): CA 64.881 64.881 64.385 0.496 RESID 34 (P): CB 31.361 31.361 32.542 -1.181 RESID 35 (N): N 117.681 117.681 113.750 3.931 RESID 35 (N): HA 4.854 4.854 4.662 0.192 RESID 35 (N): C 173.262 173.262 173.025 0.237 RESID 35 (N): CA 52.123 52.123 52.659 -0.536 RESID 35 (N): CB 39.756 39.756 39.449 0.307 RESID 35 (N): H 8.649 8.649 8.308 0.341 RESID 36 (Q): N 119.276 119.276 117.071 2.205 RESID 36 (Q): HA 5.567 5.567 4.959 0.608 RESID 36 (Q): C 173.292 173.292 173.960 -0.668 RESID 36 (Q): CA 54.603 54.603 54.184 0.419 RESID 36 (Q): CB 33.874 33.874 30.670 3.204 RESID 36 (Q): H 6.953 6.953 7.490 -0.537 RESID 37 (Y): N 125.339 125.339 124.475 0.864 RESID 37 (Y): HA 5.064 5.064 4.651 0.413 RESID 37 (Y): C 174.321 174.321 175.609 -1.288 RESID 37 (Y): CA 56.472 56.472 56.795 -0.323 RESID 37 (Y): CB 40.696 40.696 40.002 0.694 RESID 37 (Y): H 8.898 8.898 8.457 0.441 RESID 38 (T): N 121.935 121.935 119.590 2.345 RESID 38 (T): HA 5.098 5.098 4.467 0.631 RESID 38 (T): C 172.253 172.253 173.751 -1.498 RESID 38 (T): CA 61.589 61.589 62.442 -0.853 RESID 38 (T): CB 69.764 69.764 68.873 0.891 RESID 38 (T): H 9.592 9.592 8.913 0.679 RESID 39 (V): N 126.189 126.189 127.836 -1.647 RESID 39 (V): HA 5.101 5.101 4.201 0.900 RESID 39 (V): C 174.612 174.612 173.966 0.646 RESID 39 (V): CA 59.631 59.631 61.441 -1.810 RESID 39 (V): CB 34.071 34.071 32.105 1.966 RESID 39 (V): H 8.710 8.710 8.098 0.612 RESID 40 (Y): N 130.243 130.243 128.014 2.229 RESID 40 (Y): HA 4.641 4.641 4.808 -0.167 RESID 40 (Y): C 174.840 174.840 175.986 -1.146 RESID 40 (Y): CA 58.652 58.652 57.732 0.920 RESID 40 (Y): CB 36.840 36.840 38.052 -1.212 RESID 40 (Y): H 9.139 9.139 7.771 1.368 RESID 41 (V): N 124.415 124.415 125.982 -1.567 RESID 41 (V): HA 5.340 5.340 4.517 0.823 RESID 41 (V): C 175.680 175.680 174.894 0.786 RESID 41 (V): CA 60.254 60.254 60.965 -0.711 RESID 41 (V): CB 34.862 34.862 33.478 1.384 RESID 41 (V): H 8.686 8.686 9.263 -0.577 RESID 42 (L): N 129.148 129.148 130.227 -1.079 RESID 42 (L): HA 5.146 5.146 4.853 0.293 RESID 42 (L): C 175.161 175.161 175.211 -0.050 RESID 42 (L): CA 52.779 52.779 53.635 -0.856 RESID 42 (L): CB 45.639 45.639 45.030 0.609 RESID 42 (L): H 9.694 9.694 8.829 0.865 RESID 43 (A): N 130.434 130.434 128.580 1.854 RESID 43 (A): HA 4.722 4.722 4.690 0.032 RESID 43 (A): C 173.292 173.292 174.566 -1.274 RESID 43 (A): CA 50.154 50.154 51.980 -1.826 RESID 43 (A): CB 20.130 20.130 21.869 -1.739 RESID 43 (A): H 8.679 8.679 8.279 0.400 RESID 44 (F): N 118.472 118.472 118.418 0.054 RESID 44 (F): HA 5.209 5.209 4.884 0.325 RESID 44 (F): C 172.698 172.698 174.058 -1.360 RESID 44 (F): CA 54.125 54.125 56.118 -1.993 RESID 44 (F): CB 42.673 42.673 40.700 1.973 RESID 44 (F): H 7.756 7.756 8.026 -0.270 RESID 45 (A): N 122.901 122.901 122.577 0.324 RESID 45 (A): HA 3.413 3.413 4.189 -0.776 RESID 45 (A): C 177.267 177.267 177.058 0.209 RESID 45 (A): CA 46.283 46.283 52.523 -6.240 RESID 45 (A): CB 15.780 15.780 18.761 -2.981 RESID 45 (A): H 9.739 9.739 8.615 1.124 RESID 46 (F): N 128.515 128.515 118.729 9.786 RESID 46 (F): HA 5.220 5.220 4.689 0.531 RESID 46 (F): C 173.387 173.387 175.599 -2.212 RESID 46 (F): CA 60.031 60.031 57.054 2.977 RESID 46 (F): CB 40.399 40.399 39.154 1.245 RESID 46 (F): H 7.994 7.994 8.258 -0.264 RESID 47 (G): N 113.741 113.741 107.213 6.528 RESID 47 (G): C 167.774 167.774 171.890 -4.116 RESID 47 (G): CA 45.235 45.235 44.848 0.387 RESID 47 (G): H 7.796 7.796 7.353 0.443 RESID 48 (Y): N 119.637 119.637 119.099 0.538 RESID 48 (Y): HA 5.338 5.338 4.613 0.725 RESID 48 (Y): C 175.042 175.042 173.652 1.390 RESID 48 (Y): CA 56.294 56.294 57.707 -1.413 RESID 48 (Y): CB 41.962 41.962 41.284 0.678 RESID 48 (Y): H 8.370 8.370 8.375 -0.005 RESID 49 (Q): N 121.776 121.776 122.014 -0.238 RESID 49 (Q): HA 4.817 4.817 4.898 -0.081 RESID 49 (Q): CA 52.334 52.334 54.196 -1.862 RESID 49 (Q): CB 33.874 33.874 31.241 2.633 RESID 49 (Q): H 9.163 9.163 8.624 0.539 RESID 50 (P): HA 4.742 4.742 4.685 0.057 RESID 50 (P): C 174.271 174.271 175.879 -1.608 RESID 50 (P): CA 62.790 62.790 62.926 -0.136 RESID 50 (P): CB 34.665 34.665 32.344 2.321 RESID 51 (N): N 113.755 113.755 115.521 -1.766 RESID 51 (N): HA 5.080 5.080 5.044 0.036 RESID 51 (N): CA 50.999 50.999 51.917 -0.918 RESID 51 (N): CB 40.696 40.696 38.655 2.041 RESID 51 (N): H 8.229 8.229 8.464 -0.235 RESID 52 (P): HA 5.271 5.271 4.489 0.782 RESID 52 (P): C 176.525 176.525 175.803 0.722 RESID 52 (P): CA 63.591 63.591 62.891 0.700 RESID 52 (P): CB 34.907 34.907 30.221 4.686 RESID 53 (I): N 120.452 120.452 123.583 -3.131 RESID 53 (I): HA 4.066 4.066 4.248 -0.182 RESID 53 (I): C 174.236 174.236 175.048 -0.812 RESID 53 (I): CA 61.500 61.500 60.571 0.929 RESID 53 (I): CB 39.905 39.905 40.657 -0.752 RESID 53 (I): H 8.321 8.321 8.165 0.156 RESID 54 (E): N 129.279 129.279 127.201 2.078 RESID 54 (E): HA 5.467 5.467 4.721 0.746 RESID 54 (E): C 175.598 175.598 175.109 0.489 RESID 54 (E): CA 55.004 55.004 54.958 0.046 RESID 54 (E): CB 30.907 30.907 32.543 -1.636 RESID 54 (E): H 8.458 8.458 8.471 -0.013 RESID 55 (V): N 115.767 115.767 125.515 -9.748 RESID 55 (V): HA 4.656 4.656 4.510 0.146 RESID 55 (V): C 172.453 172.453 173.869 -1.416 RESID 55 (V): CA 56.739 56.739 59.096 -2.357 RESID 55 (V): CB 33.972 33.972 32.839 1.133 RESID 55 (V): H 8.492 8.492 8.232 0.260 RESID 56 (P): HA 4.667 4.667 4.551 0.116 RESID 56 (P): C 177.445 177.445 177.269 0.176 RESID 56 (P): CA 61.678 61.678 62.205 -0.527 RESID 56 (P): CB 31.995 31.995 31.530 0.465 RESID 57 (Q): N 122.020 122.020 124.408 -2.388 RESID 57 (Q): HA 3.890 3.890 4.104 -0.214 RESID 57 (Q): C 176.735 176.735 176.908 -0.173 RESID 57 (Q): CA 56.872 56.872 56.133 0.739 RESID 57 (Q): CB 27.842 27.842 28.771 -0.929 RESID 57 (Q): H 8.466 8.466 8.171 0.295 RESID 58 (G): N 112.805 112.805 109.654 3.151 RESID 58 (G): C 172.686 172.686 173.399 -0.713 RESID 58 (G): CA 46.372 46.372 44.917 1.455 RESID 58 (G): H 8.713 8.713 8.434 0.279 RESID 59 (A): N 122.839 122.839 122.215 0.624 RESID 59 (A): HA 4.551 4.551 4.527 0.024 RESID 59 (A): C 176.659 176.659 175.172 1.487 RESID 59 (A): CA 50.732 50.732 50.825 -0.093 RESID 59 (A): CB 20.724 20.724 21.843 -1.119 RESID 59 (A): H 6.982 6.982 7.304 -0.322 RESID 60 (E): N 123.390 123.390 118.949 4.441 RESID 60 (E): HA 4.307 4.307 4.287 0.020 RESID 60 (E): C 173.876 173.876 175.484 -1.608 RESID 60 (E): CA 56.828 56.828 56.921 -0.093 RESID 60 (E): CB 30.314 30.314 30.792 -0.478 RESID 60 (E): H 8.260 8.260 8.126 0.134 RESID 61 (I): N 130.883 130.883 121.977 8.906 RESID 61 (I): HA 4.822 4.822 4.509 0.313 RESID 61 (I): C 175.267 175.267 175.178 0.089 RESID 61 (I): CA 57.423 57.423 58.513 -1.090 RESID 61 (I): CB 35.752 35.752 38.996 -3.244 RESID 61 (I): H 9.103 9.103 8.316 0.787 RESID 62 (V): N 127.879 127.879 124.628 3.251 RESID 62 (V): HA 4.348 4.348 5.082 -0.734 RESID 62 (V): C 175.598 175.598 175.627 -0.029 RESID 62 (V): CA 60.743 60.743 59.214 1.529 RESID 62 (V): CB 31.204 31.204 30.584 0.620 RESID 62 (V): H 8.992 8.992 8.106 0.886 RESID 63 (F): N 125.354 125.354 128.794 -3.440 RESID 63 (F): HA 4.993 4.993 4.691 0.302 RESID 63 (F): C 175.507 175.507 175.718 -0.211 RESID 63 (F): CA 57.807 57.807 59.331 -1.524 RESID 63 (F): CB 39.608 39.608 40.094 -0.486 RESID 63 (F): H 9.521 9.521 8.391 1.130 RESID 64 (K): N 123.471 123.471 122.328 1.143 RESID 64 (K): HA 5.093 5.093 5.376 -0.283 RESID 64 (K): C 175.877 175.877 175.646 0.231 RESID 64 (K): CA 54.381 54.381 55.405 -1.024 RESID 64 (K): CB 33.069 33.069 34.109 -1.040 RESID 64 (K): H 8.977 8.977 9.127 -0.150 RESID 65 (I): N 125.792 125.792 125.495 0.297 RESID 65 (I): HA 5.803 5.803 5.228 0.575 RESID 65 (I): C 175.724 175.724 175.470 0.254 RESID 65 (I): CA 59.764 59.764 60.244 -0.480 RESID 65 (I): CB 41.388 41.388 41.099 0.289 RESID 65 (I): H 9.390 9.390 8.446 0.944 RESID 66 (T): N 119.455 119.455 120.553 -1.098 RESID 66 (T): HA 4.583 4.583 4.572 0.011 RESID 66 (T): C 170.978 170.978 172.530 -1.552 RESID 66 (T): CA 61.233 61.233 61.171 0.062 RESID 66 (T): CB 70.456 70.456 69.269 1.187 RESID 66 (T): H 8.176 8.176 8.076 0.100 RESID 67 (S): N 115.523 115.523 123.083 -7.560 RESID 67 (S): HA 6.316 6.316 5.256 1.060 RESID 67 (S): C 174.516 174.516 173.037 1.479 RESID 67 (S): CA 51.222 51.222 55.041 -3.818 RESID 67 (S): CB 66.501 66.501 65.894 0.607 RESID 67 (S): H 7.190 7.190 8.363 -1.173 RESID 68 (P): HA 4.828 4.828 4.249 0.579 RESID 68 (P): C 174.360 174.360 175.631 -1.271 RESID 68 (P): CA 62.568 62.568 64.438 -1.870 RESID 68 (P): CB 32.489 32.489 31.987 0.502 RESID 69 (D): N 120.505 120.505 117.560 2.945 RESID 69 (D): HA 4.748 4.748 4.874 -0.126 RESID 69 (D): C 173.775 173.775 174.313 -0.538 RESID 69 (D): CA 55.449 55.449 53.726 1.723 RESID 69 (D): CB 41.981 41.981 40.940 1.041 RESID 69 (D): H 8.594 8.594 8.385 0.209 RESID 70 (V): N 120.074 120.074 116.389 3.685 RESID 70 (V): HA 4.574 4.574 4.380 0.194 RESID 70 (V): C 174.866 174.866 174.687 0.179 RESID 70 (V): CA 59.231 59.231 60.531 -1.300 RESID 70 (V): CB 35.060 35.060 34.917 0.143 RESID 70 (V): H 10.855 10.855 7.645 3.210 RESID 71 (I): N 121.272 121.272 122.152 -0.880 RESID 71 (I): HA 4.438 4.438 4.397 0.041 RESID 71 (I): CA 62.434 62.434 59.917 2.517 RESID 71 (I): CB 38.521 38.521 38.878 -0.357 RESID 71 (I): H 7.670 7.670 8.201 -0.531 RESID 73 (G): C 172.580 172.580 172.423 0.157 RESID 73 (G): CA 44.414 44.414 45.074 -0.660 RESID 74 (F): N 123.714 123.714 117.411 6.303 RESID 74 (F): HA 4.285 4.285 5.099 -0.814 RESID 74 (F): C 171.502 171.502 173.415 -1.913 RESID 74 (F): CA 58.697 58.697 55.726 2.971 RESID 74 (F): CB 40.795 40.795 40.928 -0.133 RESID 74 (F): H 8.712 8.712 7.176 1.536 RESID 75 (H): N 124.835 124.835 118.921 5.914 RESID 75 (H): HA 5.458 5.458 4.913 0.545 RESID 75 (H): C 172.817 172.817 173.387 -0.570 RESID 75 (H): CA 52.423 52.423 54.767 -2.344 RESID 75 (H): CB 29.523 29.523 32.223 -2.700 RESID 75 (H): H 7.786 7.786 8.699 -0.913 RESID 76 (V): N 124.569 124.569 121.434 3.135 RESID 76 (V): HA 4.293 4.293 3.815 0.478 RESID 76 (V): C 175.843 175.843 174.458 1.385 RESID 76 (V): CA 60.699 60.699 59.577 1.123 RESID 76 (V): CB 30.368 30.368 34.734 -4.366 RESID 76 (V): H 6.558 6.558 8.212 -1.654 RESID 77 (E): N 132.091 132.091 125.118 6.973 RESID 77 (E): HA 3.889 3.889 4.248 -0.359 RESID 77 (E): C 176.941 176.941 177.700 -0.759 RESID 77 (E): CA 58.697 58.697 57.257 1.440 RESID 77 (E): CB 30.215 30.215 30.173 0.042 RESID 77 (E): H 8.977 8.977 8.137 0.840 RESID 78 (G): N 111.143 111.143 109.692 1.451 RESID 78 (G): C 174.152 174.152 174.362 -0.210 RESID 78 (G): CA 45.260 45.260 46.157 -0.897 RESID 78 (G): H 8.052 8.052 8.810 -0.758 RESID 79 (T): N 109.705 109.705 117.871 -8.166 RESID 79 (T): HA 4.949 4.949 4.537 0.412 RESID 79 (T): C 173.397 173.397 173.953 -0.556 RESID 79 (T): CA 60.076 60.076 61.134 -1.058 RESID 79 (T): CB 72.829 72.829 71.275 1.554 RESID 79 (T): H 7.810 7.810 8.045 -0.235 RESID 80 (N): N 116.427 116.427 122.407 -5.980 RESID 80 (N): HA 4.920 4.920 4.774 0.146 RESID 80 (N): C 175.665 175.665 174.652 1.013 RESID 80 (N): CA 52.023 52.023 53.040 -1.017 RESID 80 (N): CB 37.532 37.532 37.955 -0.423 RESID 80 (N): H 7.856 7.856 8.673 -0.817 RESID 81 (I): N 121.552 121.552 123.248 -1.696 RESID 81 (I): HA 3.797 3.797 3.833 -0.036 RESID 81 (I): C 176.564 176.564 175.080 1.484 RESID 81 (I): CA 62.523 62.523 61.648 0.875 RESID 81 (I): CB 38.101 38.101 38.622 -0.521 RESID 81 (I): H 8.493 8.493 7.518 0.975 RESID 82 (N): N 131.507 131.507 128.351 3.156 RESID 82 (N): HA 5.151 5.151 4.765 0.386 RESID 82 (N): C 173.025 173.025 174.171 -1.146 RESID 82 (N): CA 54.267 54.267 51.886 2.381 RESID 82 (N): CB 39.806 39.806 38.497 1.309 RESID 82 (N): H 8.911 8.911 8.422 0.489 RESID 83 (V): N 120.866 120.866 118.698 2.168 RESID 83 (V): HA 4.665 4.665 4.293 0.372 RESID 83 (V): C 173.954 173.954 174.341 -0.387 RESID 83 (V): CA 60.120 60.120 61.218 -1.098 RESID 83 (V): CB 35.653 35.653 32.062 3.591 RESID 83 (V): H 8.356 8.356 7.885 0.471 RESID 84 (E): N 125.997 125.997 126.716 -0.719 RESID 84 (E): HA 4.587 4.587 4.414 0.173 RESID 84 (E): C 174.600 174.600 174.443 0.157 RESID 84 (E): CA 56.027 56.027 56.607 -0.580 RESID 84 (E): CB 30.809 30.809 31.805 -0.996 RESID 84 (E): H 8.534 8.534 8.388 0.146 RESID 85 (V): N 125.888 125.888 120.689 5.199 RESID 85 (V): HA 4.049 4.049 4.385 -0.336 RESID 85 (V): C 173.256 173.256 175.116 -1.860 RESID 85 (V): CA 61.517 61.517 60.909 0.608 RESID 85 (V): CB 32.786 32.786 33.718 -0.932 RESID 85 (V): H 8.782 8.782 8.173 0.609 RESID 86 (L): N 128.745 128.745 125.496 3.249 RESID 86 (L): HA 4.801 4.801 4.365 0.436 RESID 86 (L): CA 51.934 51.934 54.629 -2.695 RESID 86 (L): CB 42.410 42.410 41.388 1.022 RESID 86 (L): H 9.131 9.131 8.460 0.671 RESID 87 (P): HA 4.664 4.664 4.214 0.450 RESID 87 (P): C 178.454 178.454 177.277 1.177 RESID 87 (P): CA 62.612 62.612 63.095 -0.483 RESID 87 (P): CB 31.205 31.205 32.114 -0.909 RESID 88 (G): N 112.804 112.804 108.653 4.151 RESID 88 (G): C 173.451 173.451 173.384 0.067 RESID 88 (G): CA 45.082 45.082 45.209 -0.126 RESID 88 (G): H 9.103 9.103 8.661 0.442 RESID 89 (E): N 118.355 118.355 118.495 -0.140 RESID 89 (E): HA 5.100 5.100 4.621 0.479 RESID 89 (E): C 176.719 176.719 175.211 1.508 RESID 89 (E): CA 54.247 54.247 54.896 -0.649 RESID 89 (E): CB 32.863 32.863 33.222 -0.359 RESID 89 (E): H 7.764 7.764 7.412 0.352 RESID 90 (V): N 127.142 127.142 126.811 0.331 RESID 90 (V): HA 4.500 4.500 4.275 0.225 RESID 90 (V): C 176.838 176.838 175.601 1.237 RESID 90 (V): CA 61.856 61.856 62.233 -0.377 RESID 90 (V): CB 33.138 33.138 32.907 0.231 RESID 90 (V): H 8.830 8.830 7.867 0.963 RESID 91 (S): N 127.859 127.859 125.209 2.650 RESID 91 (S): HA 4.924 4.924 4.702 0.222 RESID 91 (S): C 173.015 173.015 173.860 -0.845 RESID 91 (S): CA 58.118 58.118 57.827 0.291 RESID 91 (S): CB 63.931 63.931 64.147 -0.216 RESID 91 (S): H 9.710 9.710 9.068 0.642 RESID 92 (T): N 122.627 122.627 117.250 5.377 RESID 92 (T): HA 5.682 5.682 5.185 0.497 RESID 92 (T): C 174.480 174.480 173.475 1.005 RESID 92 (T): CA 61.856 61.856 61.740 0.116 RESID 92 (T): CB 70.160 70.160 70.495 -0.335 RESID 92 (T): H 8.864 8.864 8.434 0.430 RESID 93 (V): N 126.698 126.698 125.559 1.139 RESID 93 (V): HA 4.507 4.507 4.510 -0.003 RESID 93 (V): C 173.002 173.002 173.965 -0.963 RESID 93 (V): CA 60.654 60.654 59.112 1.542 RESID 93 (V): CB 35.653 35.653 35.810 -0.157 RESID 93 (V): H 8.806 8.806 8.320 0.486 RESID 94 (R): N 126.396 126.396 126.139 0.257 RESID 94 (R): HA 5.890 5.890 5.399 0.491 RESID 94 (R): C 175.885 175.885 175.512 0.373 RESID 94 (R): CA 54.381 54.381 54.919 -0.538 RESID 94 (R): CB 32.588 32.588 30.524 2.064 RESID 94 (R): H 8.630 8.630 8.515 0.115 RESID 95 (Y): N 126.390 126.390 127.403 -1.013 RESID 95 (Y): HA 4.320 4.320 4.689 -0.369 RESID 95 (Y): C 172.683 172.683 173.888 -1.205 RESID 95 (Y): CA 59.586 59.586 57.644 1.942 RESID 95 (Y): CB 44.453 44.453 40.109 4.344 RESID 95 (Y): H 9.623 9.623 8.291 1.332 RESID 96 (T): N 121.396 121.396 122.492 -1.096 RESID 96 (T): HA 4.684 4.684 4.524 0.160 RESID 96 (T): C 172.729 172.729 173.340 -0.611 RESID 96 (T): CA 61.322 61.322 60.831 0.491 RESID 96 (T): CB 70.160 70.160 70.020 0.140 RESID 96 (T): H 6.742 6.742 7.877 -1.135 RESID 97 (F): N 126.539 126.539 126.108 0.431 RESID 97 (F): HA 4.453 4.453 4.549 -0.096 RESID 97 (F): C 176.075 176.075 176.011 0.064 RESID 97 (F): CA 58.207 58.207 56.646 1.561 RESID 97 (F): CB 39.908 39.908 41.839 -1.931 RESID 97 (F): H 8.933 8.933 8.765 0.168 RESID 98 (K): N 123.417 123.417 119.407 4.010 RESID 98 (K): HA 4.393 4.393 4.546 -0.153 RESID 98 (K): C 175.939 175.939 175.120 0.819 RESID 98 (K): CA 56.783 56.783 56.573 0.210 RESID 98 (K): CB 32.984 32.984 34.399 -1.415 RESID 98 (K): H 8.604 8.604 8.871 -0.267 RESID 99 (R): N 118.424 118.424 119.862 -1.438 RESID 99 (R): HA 5.020 5.020 4.634 0.386 RESID 99 (R): C 174.332 174.332 173.048 1.284 RESID 99 (R): CA 52.601 52.601 53.417 -0.816 RESID 99 (R): CB 31.600 31.600 29.687 1.913 RESID 99 (R): H 7.801 7.801 7.489 0.312 RESID 100 (P): HA 4.383 4.383 4.363 0.020 RESID 100 (P): C 175.190 175.190 176.218 -1.028 RESID 100 (P): CA 62.568 62.568 62.553 0.015 RESID 100 (P): CB 32.588 32.588 32.036 0.552 RESID 101 (G): N 108.626 108.626 108.209 0.417 RESID 101 (G): C 171.375 171.375 171.842 -0.467 RESID 101 (G): CA 44.103 44.103 45.077 -0.974 RESID 101 (G): H 8.685 8.685 7.762 0.923 RESID 102 (E): N 119.327 119.327 122.099 -2.772 RESID 102 (E): HA 5.151 5.151 4.792 0.359 RESID 102 (E): C 176.066 176.066 175.183 0.883 RESID 102 (E): CA 55.404 55.404 55.031 0.373 RESID 102 (E): CB 31.204 31.204 31.748 -0.544 RESID 102 (E): H 8.144 8.144 8.418 -0.274 RESID 103 (Y): N 125.807 125.807 120.933 4.874 RESID 103 (Y): HA 4.646 4.646 4.972 -0.326 RESID 103 (Y): C 174.711 174.711 173.632 1.079 RESID 103 (Y): CA 56.338 56.338 56.971 -0.632 RESID 103 (Y): CB 40.189 40.189 40.178 0.011 RESID 103 (Y): H 9.687 9.687 8.862 0.825 RESID 104 (R): N 124.463 124.463 121.398 3.065 RESID 104 (R): HA 4.627 4.627 4.683 -0.056 RESID 104 (R): C 174.570 174.570 175.726 -1.156 RESID 104 (R): CA 56.765 56.765 54.688 2.077 RESID 104 (R): CB 31.698 31.698 33.392 -1.694 RESID 104 (R): H 8.902 8.902 8.225 0.677 RESID 105 (I): N 124.589 124.589 119.501 5.088 RESID 105 (I): HA 4.369 4.369 4.006 0.363 RESID 105 (I): C 175.576 175.576 174.183 1.393 RESID 105 (I): CA 59.935 59.935 62.220 -2.285 RESID 105 (I): CB 39.811 39.811 38.935 0.875 RESID 105 (I): H 8.289 8.289 8.666 -0.377 RESID 106 (I): N 121.777 121.777 124.130 -2.353 RESID 106 (I): HA 5.038 5.038 4.651 0.387 RESID 106 (I): CA 59.223 59.223 60.159 -0.936 RESID 106 (I): CB 42.475 42.475 38.595 3.880 RESID 106 (I): H 8.765 8.765 8.808 -0.043 RESID 109 (Q): HA 4.122 4.122 4.537 -0.415 RESID 109 (Q): C 175.724 175.724 175.463 0.261 RESID 109 (Q): CA 56.472 56.472 56.720 -0.248 RESID 109 (Q): CB 29.128 29.128 30.744 -1.616 RESID 110 (Y): N 120.856 120.856 118.495 2.361 RESID 110 (Y): HA 4.489 4.489 4.497 -0.008 RESID 110 (Y): CA 57.985 57.985 58.709 -0.724 RESID 110 (Y): CB 37.927 37.927 38.864 -0.937 RESID 110 (Y): H 8.191 8.191 8.179 0.012 RESID 111 (C): N 120.561 120.561 123.075 -2.514 RESID 111 (C): HA 4.383 4.383 4.319 0.064 RESID 111 (C): C 174.692 174.692 175.188 -0.496 RESID 111 (C): CA 58.617 58.617 59.429 -0.812 RESID 111 (C): CB 27.976 27.976 27.655 0.321 RESID 111 (C): H 8.166 8.166 8.320 -0.154 RESID 112 (G): N 111.467 111.467 114.830 -3.363 RESID 112 (G): C 173.900 173.900 173.261 0.639 RESID 112 (G): CA 45.145 45.145 45.876 -0.731 RESID 112 (G): H 8.239 8.239 8.419 -0.180 RESID 113 (L): N 122.150 122.150 124.769 -2.619 RESID 113 (L): HA 4.324 4.324 4.464 -0.140 RESID 113 (L): C 178.068 178.068 175.935 2.133 RESID 113 (L): CA 55.718 55.718 54.717 1.001 RESID 113 (L): CB 42.079 42.079 45.740 -3.661 RESID 113 (L): H 8.179 8.179 7.515 0.664 RESID 114 (G): N 109.278 109.278 110.874 -1.596 RESID 114 (G): C 174.142 174.142 174.104 0.038 RESID 114 (G): CA 45.349 45.349 45.094 0.255 RESID 114 (G): H 8.393 8.393 8.488 -0.095 RESID 117 (N): N 120.387 120.387 118.089 2.298 RESID 117 (N): HA 4.678 4.678 4.577 0.101 RESID 117 (N): C 174.422 174.422 175.143 -0.721 RESID 117 (N): CA 53.179 53.179 53.618 -0.439 RESID 117 (N): CB 39.015 39.015 38.856 0.159 RESID 117 (N): H 8.522 8.522 8.348 0.174 RESID 118 (M): N 120.526 120.526 114.355 6.171 RESID 118 (M): C 173.321 173.321 175.307 -1.986 RESID 118 (M): CA 55.360 55.360 54.430 0.930 RESID 118 (M): CB 34.467 34.467 35.234 -0.768 RESID 118 (M): H 7.981 7.981 8.176 -0.195 RESID 119 (F): N 119.704 119.704 119.868 -0.164 RESID 119 (F): HA 5.822 5.822 4.731 1.091 RESID 119 (F): C 174.894 174.894 176.188 -1.294 RESID 119 (F): CA 56.116 56.116 57.277 -1.161 RESID 119 (F): CB 42.377 42.377 38.995 3.382 RESID 119 (F): H 8.068 8.068 8.186 -0.118 RESID 120 (G): N 109.869 109.869 111.733 -1.864 RESID 120 (G): C 172.817 172.817 172.816 0.001 RESID 120 (G): CA 44.281 44.281 44.873 -0.592 RESID 120 (G): H 8.984 8.984 8.795 0.189 RESID 121 (T): N 115.820 115.820 115.400 0.420 RESID 121 (T): HA 5.068 5.068 4.499 0.569 RESID 121 (T): C 173.062 173.062 173.186 -0.124 RESID 121 (T): CA 62.745 62.745 62.270 0.475 RESID 121 (T): CB 72.533 72.533 71.091 1.442 RESID 121 (T): H 8.123 8.123 8.259 -0.136 RESID 122 (I): N 127.420 127.420 126.906 0.514 RESID 122 (I): HA 4.835 4.835 4.315 0.520 RESID 122 (I): C 174.260 174.260 173.053 1.207 RESID 122 (I): CA 60.076 60.076 60.104 -0.028 RESID 122 (I): CB 40.399 40.399 43.195 -2.796 RESID 122 (I): H 9.152 9.152 9.033 0.119 RESID 123 (V): N 130.032 130.032 125.524 4.508 RESID 123 (V): HA 4.379 4.379 4.361 0.018 RESID 123 (V): C 174.012 174.012 173.556 0.456 RESID 123 (V): CA 61.811 61.811 59.674 2.137 RESID 123 (V): CB 33.280 33.280 35.282 -2.002 RESID 123 (V): H 9.601 9.601 8.366 1.235 RESID 124 (V): N 128.765 128.765 129.417 -0.652 RESID 124 (V): HA 4.699 4.699 4.517 0.182 RESID 124 (V): C 177.239 177.239 175.310 1.929 RESID 124 (V): CA 60.565 60.565 59.678 0.887 RESID 124 (V): CB 31.303 31.303 32.675 -1.372 RESID 124 (V): H 9.056 9.056 8.797 0.259 RESID 125 (K): N 129.953 129.953 128.199 1.754 RESID 125 (K): HA 4.341 4.341 4.623 -0.282 RESID 125 (K): C 175.317 175.317 175.717 -0.400 RESID 125 (K): CA 55.449 55.449 53.910 1.539 RESID 125 (K): CB 33.577 33.577 32.816 0.761 RESID 125 (K): H 8.854 8.854 8.698 0.156 N HA C CA CB H RESID 3 (I): -1.478 -0.176 -0.324 0.001 0.649 0.128 RESID 4 (P): ----- -0.077 1.005 0.386 -0.229 ----- RESID 5 (A): 4.195 -0.033 0.836 0.117 -0.080 0.198 RESID 6 (G): 0.405 ----- -0.139 0.243 ----- 0.114 RESID 7 (K): 1.757 -0.270 -0.095 0.650 -1.165 0.354 RESID 8 (L): 7.016 0.012 -0.311 0.367 0.193 0.041 RESID 9 (E): 5.385 0.189 -0.917 -0.967 0.561 -0.037 RESID 10 (R): 0.799 0.505 0.236 -0.589 0.709 -0.213 RESID 11 (V): -0.766 -0.201 -0.734 0.659 -0.665 -0.350 RESID 12 (D): 8.948 0.025 ----- -0.432 -0.431 0.346 RESID 13 (P): ----- ----- 0.286 0.675 -0.187 ----- RESID 14 (T): -6.037 0.160 1.184 -1.317 0.449 0.225 RESID 15 (T): -2.255 0.234 2.864 0.020 1.430 -0.403 RESID 16 (V): -1.262 0.398 0.396 -0.866 -0.650 -0.140 RESID 17 (R): -0.079 -0.082 -2.208 -0.503 0.482 -0.007 RESID 18 (Q): -0.740 0.031 0.088 0.175 1.203 -0.223 RESID 19 (E): -0.436 0.146 -0.198 -0.498 0.727 -0.045 RESID 20 (G): 0.798 ----- 1.763 -0.254 ----- 0.801 RESID 21 (P): ----- -0.506 0.070 0.299 -1.062 ----- RESID 22 (W): 2.054 -0.386 -1.667 2.642 0.429 0.554 RESID 23 (A): -1.003 -0.559 -0.787 1.659 -1.026 0.177 RESID 24 (D): -3.013 0.115 0.739 -2.155 -0.717 0.189 RESID 25 (P): ----- -0.063 -0.223 -0.180 -0.185 ----- RESID 26 (A): 0.308 0.068 0.861 0.167 0.048 -0.061 RESID 27 (Q): 0.964 0.376 -1.018 -1.304 0.346 0.226 RESID 28 (A): -0.619 0.066 -1.586 1.720 1.423 -0.293 RESID 29 (V): -5.316 0.201 0.564 -1.291 0.646 -0.182 RESID 30 (V): 3.113 -0.050 0.101 -0.036 -0.738 0.918 RESID 31 (Q): 2.127 -0.016 0.795 -0.238 -1.667 0.332 RESID 32 (T): -0.290 -0.125 -0.375 0.048 -1.151 0.158 RESID 33 (G): 2.158 ----- -2.083 1.703 ----- 0.478 RESID 34 (P): ----- ----- 0.410 0.496 -1.181 ----- RESID 35 (N): 3.931 0.192 0.237 -0.536 0.307 0.341 RESID 36 (Q): 2.205 0.608 -0.668 0.419 3.204 -0.537 RESID 37 (Y): 0.864 0.413 -1.288 -0.323 0.694 0.441 RESID 38 (T): 2.345 0.631 -1.498 -0.853 0.891 0.679 RESID 39 (V): -1.647 0.900 0.646 -1.810 1.966 0.612 RESID 40 (Y): 2.229 -0.167 -1.146 0.920 -1.212 1.368 RESID 41 (V): -1.567 0.823 0.786 -0.711 1.384 -0.577 RESID 42 (L): -1.079 0.293 -0.050 -0.856 0.609 0.865 RESID 43 (A): 1.854 0.032 -1.274 -1.826 -1.739 0.400 RESID 44 (F): 0.054 0.325 -1.360 -1.993 1.973 -0.270 RESID 45 (A): 0.324 -0.776 0.209 -6.240 -2.981 1.124 RESID 46 (F): 9.786 0.531 -2.212 2.977 1.245 -0.264 RESID 47 (G): 6.528 ----- -4.116 0.387 ----- 0.443 RESID 48 (Y): 0.538 0.725 1.390 -1.413 0.678 -0.005 RESID 49 (Q): -0.238 -0.081 ----- -1.862 2.633 0.539 RESID 50 (P): ----- 0.057 -1.608 -0.136 2.321 ----- RESID 51 (N): -1.766 0.036 ----- -0.918 2.041 -0.235 RESID 52 (P): ----- 0.782 0.722 0.700 4.686 ----- RESID 53 (I): -3.131 -0.182 -0.812 0.929 -0.752 0.156 RESID 54 (E): 2.078 0.746 0.489 0.046 -1.636 -0.013 RESID 55 (V): -9.748 0.146 -1.416 -2.357 1.133 0.260 RESID 56 (P): ----- 0.116 0.176 -0.527 0.465 ----- RESID 57 (Q): -2.388 -0.214 -0.173 0.739 -0.929 0.295 RESID 58 (G): 3.151 ----- -0.713 1.455 ----- 0.279 RESID 59 (A): 0.624 0.024 1.487 -0.093 -1.119 -0.322 RESID 60 (E): 4.441 0.020 -1.608 -0.093 -0.478 0.134 RESID 61 (I): 8.906 0.313 0.089 -1.090 -3.244 0.787 RESID 62 (V): 3.251 -0.734 -0.029 1.529 0.620 0.886 RESID 63 (F): -3.440 0.302 -0.211 -1.524 -0.486 1.130 RESID 64 (K): 1.143 -0.283 0.231 -1.024 -1.040 -0.150 RESID 65 (I): 0.297 0.575 0.254 -0.480 0.289 0.944 RESID 66 (T): -1.098 0.011 -1.552 0.062 1.187 0.100 RESID 67 (S): -7.560 1.060 1.479 -3.818 0.607 -1.173 RESID 68 (P): ----- 0.579 -1.271 -1.870 0.502 ----- RESID 69 (D): 2.945 -0.126 -0.538 1.723 1.041 0.209 RESID 70 (V): 3.685 0.194 0.179 -1.300 0.143 3.210 RESID 71 (I): -0.880 0.041 ----- 2.517 -0.357 -0.531 RESID 73 (G): ----- ----- 0.157 -0.660 ----- ----- RESID 74 (F): 6.303 -0.814 -1.913 2.971 -0.133 1.536 RESID 75 (H): 5.914 0.545 -0.570 -2.344 -2.700 -0.913 RESID 76 (V): 3.135 0.478 1.385 1.123 -4.366 -1.654 RESID 77 (E): 6.973 -0.359 -0.759 1.440 0.042 0.840 RESID 78 (G): 1.451 ----- -0.210 -0.897 ----- -0.758 RESID 79 (T): -8.166 0.412 -0.556 -1.058 1.554 -0.235 RESID 80 (N): -5.980 0.146 1.013 -1.017 -0.423 -0.817 RESID 81 (I): -1.696 -0.036 1.484 0.875 -0.521 0.975 RESID 82 (N): 3.156 0.386 -1.146 2.381 1.309 0.489 RESID 83 (V): 2.168 0.372 -0.387 -1.098 3.591 0.471 RESID 84 (E): -0.719 0.173 0.157 -0.580 -0.996 0.146 RESID 85 (V): 5.199 -0.336 -1.860 0.608 -0.932 0.609 RESID 86 (L): 3.249 0.436 ----- -2.695 1.022 0.671 RESID 87 (P): ----- 0.450 1.177 -0.483 -0.909 ----- RESID 88 (G): 4.151 ----- 0.067 -0.126 ----- 0.442 RESID 89 (E): -0.140 0.479 1.508 -0.649 -0.359 0.352 RESID 90 (V): 0.331 0.225 1.237 -0.377 0.231 0.963 RESID 91 (S): 2.650 0.222 -0.845 0.291 -0.216 0.642 RESID 92 (T): 5.377 0.497 1.005 0.116 -0.335 0.430 RESID 93 (V): 1.139 -0.003 -0.963 1.542 -0.157 0.486 RESID 94 (R): 0.257 0.491 0.373 -0.538 2.064 0.115 RESID 95 (Y): -1.013 -0.369 -1.205 1.942 4.344 1.332 RESID 96 (T): -1.096 0.160 -0.611 0.491 0.140 -1.135 RESID 97 (F): 0.431 -0.096 0.064 1.561 -1.931 0.168 RESID 98 (K): 4.010 -0.153 0.819 0.210 -1.415 -0.267 RESID 99 (R): -1.438 0.386 1.284 -0.816 1.913 0.312 RESID 100 (P): ----- 0.020 -1.028 0.015 0.552 ----- RESID 101 (G): 0.417 ----- -0.467 -0.974 ----- 0.923 RESID 102 (E): -2.772 0.359 0.883 0.373 -0.544 -0.274 RESID 103 (Y): 4.874 -0.326 1.079 -0.632 0.011 0.825 RESID 104 (R): 3.065 -0.056 -1.156 2.077 -1.694 0.677 RESID 105 (I): 5.088 0.363 1.393 -2.285 0.875 -0.377 RESID 106 (I): -2.353 0.387 ----- -0.936 3.880 -0.043 RESID 109 (Q): ----- -0.415 0.261 -0.248 -1.616 ----- RESID 110 (Y): 2.361 -0.008 ----- -0.724 -0.937 0.012 RESID 111 (C): -2.514 0.064 -0.496 -0.812 0.321 -0.154 RESID 112 (G): -3.363 ----- 0.639 -0.731 ----- -0.180 RESID 113 (L): -2.619 -0.140 2.133 1.001 -3.661 0.664 RESID 114 (G): -1.596 ----- 0.038 0.255 ----- -0.095 RESID 117 (N): 2.298 0.101 -0.721 -0.439 0.159 0.174 RESID 118 (M): 6.171 ----- -1.986 0.930 -0.768 -0.195 RESID 119 (F): -0.164 1.091 -1.294 -1.161 3.382 -0.118 RESID 120 (G): -1.864 ----- 0.001 -0.592 ----- 0.189 RESID 121 (T): 0.420 0.569 -0.124 0.475 1.442 -0.136 RESID 122 (I): 0.514 0.520 1.207 -0.028 -2.796 0.119 RESID 123 (V): 4.508 0.018 0.456 2.137 -2.002 1.235 RESID 124 (V): -0.652 0.182 1.929 0.887 -1.372 0.259 RESID 125 (K): 1.754 -0.282 -0.400 1.539 0.761 0.156 DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 126 Average Difference: -1.034 +/- 3.448 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 126 Average Difference: -0.128 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 112 Average Difference: 0.101 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 119 Average Difference: 0.130 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 107 Average Difference: -0.108 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 126 Average Difference: -0.220 +/- 0.686 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 121.279 4.858 RESID 2 (V): HA 4.026 4.026 3.927 0.099 RESID 2 (V): C 176.484 176.484 174.148 2.336 RESID 2 (V): CA 62.568 62.568 63.239 -0.671 RESID 2 (V): CB 32.391 32.391 31.478 0.913 RESID 2 (V): H 8.035 8.035 8.035 0.000 RESID 3 (I): N 124.059 124.059 115.850 8.209 RESID 3 (I): HA 4.495 4.495 4.743 -0.248 RESID 3 (I): C 174.606 174.606 175.049 -0.443 RESID 3 (I): CA 58.385 58.385 58.281 0.104 RESID 3 (I): CB 38.521 38.521 37.309 1.212 RESID 3 (I): H 7.856 7.856 7.664 0.192 RESID 4 (P): HA 4.373 4.373 4.506 -0.133 RESID 4 (P): C 176.585 176.585 175.793 0.792 RESID 4 (P): CA 63.190 63.190 62.352 0.838 RESID 4 (P): CB 31.964 31.964 32.496 -0.532 RESID 5 (A): N 125.371 125.371 122.439 2.932 RESID 5 (A): HA 4.287 4.287 4.564 -0.277 RESID 5 (A): C 178.454 178.454 176.445 2.009 RESID 5 (A): CA 52.735 52.735 52.444 0.291 RESID 5 (A): CB 19.043 19.043 19.969 -0.926 RESID 5 (A): H 8.458 8.458 8.325 0.133 RESID 6 (G): N 108.626 108.626 110.187 -1.561 RESID 6 (G): C 173.996 173.996 173.619 0.377 RESID 6 (G): CA 45.171 45.171 45.571 -0.399 RESID 6 (G): H 8.378 8.378 8.431 -0.052 RESID 7 (K): N 121.320 121.320 120.353 0.967 RESID 7 (K): HA 4.329 4.329 4.083 0.246 RESID 7 (K): C 176.362 176.362 175.352 1.010 RESID 7 (K): CA 56.116 56.116 56.948 -0.832 RESID 7 (K): CB 32.984 32.984 32.987 -0.003 RESID 7 (K): H 7.976 7.976 8.114 -0.138 RESID 8 (L): N 124.548 124.548 115.960 8.588 RESID 8 (L): HA 4.391 4.391 3.996 0.395 RESID 8 (L): C 176.772 176.772 174.797 1.975 RESID 8 (L): CA 55.182 55.182 56.078 -0.896 RESID 8 (L): CB 42.475 42.475 42.049 0.426 RESID 8 (L): H 8.283 8.283 8.442 -0.159 RESID 9 (E): N 124.888 124.888 119.442 5.446 RESID 9 (E): HA 4.390 4.390 4.706 -0.316 RESID 9 (E): C 174.919 174.919 175.179 -0.260 RESID 9 (E): CA 56.472 56.472 54.892 1.579 RESID 9 (E): CB 30.611 30.611 33.782 -3.171 RESID 9 (E): H 8.679 8.679 8.185 0.494 RESID 10 (R): N 123.557 123.557 122.850 0.707 RESID 10 (R): HA 4.972 4.972 4.498 0.474 RESID 10 (R): C 175.727 175.727 176.019 -0.292 RESID 10 (R): CA 55.085 55.085 55.583 -0.498 RESID 10 (R): CB 32.545 32.545 30.420 2.125 RESID 10 (R): H 8.248 8.248 8.598 -0.350 RESID 11 (V): N 118.077 118.077 118.811 -0.734 RESID 11 (V): HA 4.380 4.380 4.474 -0.094 RESID 11 (V): C 173.297 173.297 174.320 -1.023 RESID 11 (V): CA 59.586 59.586 59.858 -0.272 RESID 11 (V): CB 34.763 34.763 34.788 -0.025 RESID 11 (V): H 8.039 8.039 7.953 0.086 RESID 12 (D): N 123.786 123.786 117.106 6.680 RESID 12 (D): HA 4.951 4.951 5.031 -0.080 RESID 12 (D): CA 50.599 50.599 51.835 -1.236 RESID 12 (D): CB 41.388 41.388 44.042 -2.654 RESID 12 (D): H 8.313 8.313 8.214 0.099 RESID 13 (P): C 177.705 177.705 177.354 0.351 RESID 13 (P): CA 64.739 64.739 64.164 0.575 RESID 13 (P): CB 31.622 31.622 31.889 -0.267 RESID 14 (T): N 109.188 109.188 114.064 -4.876 RESID 14 (T): HA 4.252 4.252 3.958 0.294 RESID 14 (T): C 176.733 176.733 175.099 1.634 RESID 14 (T): CA 63.996 63.996 64.695 -0.699 RESID 14 (T): CB 69.270 69.270 68.880 0.390 RESID 14 (T): H 8.413 8.413 7.830 0.583 RESID 15 (T): N 108.904 108.904 109.680 -0.776 RESID 15 (T): HA 4.733 4.733 4.502 0.231 RESID 15 (T): C 177.174 177.174 174.413 2.761 RESID 15 (T): CA 61.589 61.589 61.453 0.136 RESID 15 (T): CB 70.654 70.654 69.955 0.699 RESID 15 (T): H 7.413 7.413 7.657 -0.244 RESID 16 (V): N 122.387 122.387 123.136 -0.749 RESID 16 (V): HA 4.198 4.198 3.801 0.397 RESID 16 (V): C 175.683 175.683 175.137 0.546 RESID 16 (V): CA 64.452 64.452 65.333 -0.881 RESID 16 (V): CB 31.501 31.501 32.233 -0.731 RESID 16 (V): H 7.143 7.143 7.299 -0.156 RESID 17 (R): N 115.917 115.917 114.583 1.334 RESID 17 (R): HA 4.271 4.271 4.344 -0.073 RESID 17 (R): C 175.861 175.861 177.983 -2.122 RESID 17 (R): CA 57.050 57.050 57.706 -0.656 RESID 17 (R): CB 30.026 30.026 29.799 0.227 RESID 17 (R): H 8.227 8.227 8.265 -0.038 RESID 18 (Q): N 117.044 117.044 118.401 -1.357 RESID 18 (Q): HA 4.399 4.399 4.291 0.108 RESID 18 (Q): C 175.506 175.506 175.544 -0.038 RESID 18 (Q): CA 57.139 57.139 57.794 -0.655 RESID 18 (Q): CB 30.809 30.809 29.633 1.176 RESID 18 (Q): H 7.765 7.765 8.046 -0.281 RESID 19 (E): N 118.659 118.659 119.253 -0.594 RESID 19 (E): HA 4.559 4.559 4.470 0.089 RESID 19 (E): C 175.081 175.081 175.011 0.070 RESID 19 (E): CA 55.182 55.182 55.760 -0.578 RESID 19 (E): CB 32.391 32.391 31.912 0.479 RESID 19 (E): H 8.070 8.070 7.979 0.091 RESID 20 (G): N 113.694 113.694 112.485 1.209 RESID 20 (G): C 174.150 174.150 172.350 1.800 RESID 20 (G): CA 44.548 44.548 44.898 -0.350 RESID 20 (G): H 8.933 8.933 8.065 0.868 RESID 21 (P): HA 3.673 3.673 4.351 -0.678 RESID 21 (P): C 176.703 176.703 177.399 -0.696 RESID 21 (P): CA 64.881 64.881 64.566 0.315 RESID 21 (P): CB 30.037 30.037 31.418 -1.381 RESID 22 (W): N 117.898 117.898 118.594 -0.696 RESID 22 (W): HA 4.315 4.315 4.657 -0.343 RESID 22 (W): C 174.965 174.965 176.962 -1.997 RESID 22 (W): CA 60.521 60.521 58.899 1.622 RESID 22 (W): CB 29.271 29.271 28.265 1.006 RESID 22 (W): H 8.759 8.759 8.049 0.710 RESID 23 (A): N 120.887 120.887 122.210 -1.323 RESID 23 (A): HA 3.924 3.924 4.391 -0.467 RESID 23 (A): C 177.520 177.520 178.057 -0.537 RESID 23 (A): CA 54.781 54.781 53.389 1.393 RESID 23 (A): CB 18.548 18.548 19.296 -0.748 RESID 23 (A): H 7.232 7.232 7.659 -0.427 RESID 24 (D): N 115.176 115.176 117.680 -2.504 RESID 24 (D): HA 5.186 5.186 5.125 0.061 RESID 24 (D): C 176.860 176.860 175.566 1.294 RESID 24 (D): CA 49.620 49.620 51.234 -1.614 RESID 24 (D): CB 41.487 41.487 42.633 -1.146 RESID 24 (D): H 7.718 7.718 7.486 0.232 RESID 25 (P): HA 4.299 4.299 4.407 -0.108 RESID 25 (P): C 177.445 177.445 177.251 0.194 RESID 25 (P): CA 64.481 64.481 64.776 -0.295 RESID 25 (P): CB 31.896 31.896 32.134 -0.238 RESID 26 (A): N 120.150 120.150 121.272 -1.122 RESID 26 (A): HA 4.305 4.305 4.259 0.046 RESID 26 (A): C 179.061 179.061 178.229 0.832 RESID 26 (A): CA 53.847 53.847 54.101 -0.254 RESID 26 (A): CB 18.252 18.252 18.621 -0.369 RESID 26 (A): H 8.158 8.158 8.060 0.098 RESID 27 (Q): N 117.617 117.617 115.618 1.999 RESID 27 (Q): HA 4.695 4.695 4.487 0.208 RESID 27 (Q): C 175.309 175.309 175.030 0.279 RESID 27 (Q): CA 54.258 54.258 54.763 -0.505 RESID 27 (Q): CB 28.732 28.732 28.012 0.720 RESID 27 (Q): H 7.732 7.732 7.636 0.096 RESID 28 (A): N 122.069 122.069 122.823 -0.754 RESID 28 (A): HA 4.381 4.381 4.338 0.043 RESID 28 (A): C 176.358 176.358 176.407 -0.049 RESID 28 (A): CA 55.582 55.582 54.324 1.258 RESID 28 (A): CB 20.921 20.921 20.011 0.910 RESID 28 (A): H 6.996 6.996 7.424 -0.428 RESID 29 (V): N 114.478 114.478 117.697 -3.219 RESID 29 (V): HA 4.707 4.707 4.986 -0.279 RESID 29 (V): C 176.252 176.252 175.426 0.826 RESID 29 (V): CA 61.989 61.989 60.960 1.029 RESID 29 (V): CB 31.600 31.600 33.994 -2.394 RESID 29 (V): H 7.868 7.868 7.550 0.318 RESID 30 (V): N 129.718 129.718 121.837 7.881 RESID 30 (V): HA 4.387 4.387 4.611 -0.224 RESID 30 (V): C 175.107 175.107 174.652 0.455 RESID 30 (V): CA 60.743 60.743 59.810 0.933 RESID 30 (V): CB 35.258 35.258 35.050 0.207 RESID 30 (V): H 9.556 9.556 8.025 1.531 RESID 31 (Q): N 129.372 129.372 126.780 2.592 RESID 31 (Q): HA 4.141 4.141 4.344 -0.203 RESID 31 (Q): C 176.413 176.413 175.818 0.595 RESID 31 (Q): CA 57.050 57.050 56.573 0.477 RESID 31 (Q): CB 27.051 27.051 28.685 -1.634 RESID 31 (Q): H 9.153 9.153 8.823 0.330 RESID 32 (T): N 119.775 119.775 119.318 0.457 RESID 32 (T): HA 4.392 4.392 4.597 -0.205 RESID 32 (T): C 174.102 174.102 174.538 -0.436 RESID 32 (T): CA 61.678 61.678 61.393 0.285 RESID 32 (T): CB 68.775 68.775 69.928 -1.153 RESID 32 (T): H 8.266 8.266 8.257 0.009 RESID 33 (G): N 111.761 111.761 110.275 1.486 RESID 33 (G): C 170.586 170.586 172.635 -2.049 RESID 33 (G): CA 45.082 45.082 43.083 1.999 RESID 33 (G): H 7.997 7.997 7.427 0.570 RESID 34 (P): C 176.674 176.674 176.450 0.224 RESID 34 (P): CA 64.881 64.881 64.844 0.037 RESID 34 (P): CB 31.361 31.361 32.225 -0.864 RESID 35 (N): N 117.681 117.681 113.236 4.445 RESID 35 (N): HA 4.854 4.854 4.637 0.217 RESID 35 (N): C 173.262 173.262 172.986 0.276 RESID 35 (N): CA 52.123 52.123 52.588 -0.465 RESID 35 (N): CB 39.756 39.756 39.437 0.320 RESID 35 (N): H 8.649 8.649 8.363 0.286 RESID 36 (Q): N 119.276 119.276 117.158 2.118 RESID 36 (Q): HA 5.567 5.567 4.926 0.641 RESID 36 (Q): C 173.292 173.292 174.024 -0.732 RESID 36 (Q): CA 54.603 54.603 54.129 0.474 RESID 36 (Q): CB 33.874 33.874 30.229 3.645 RESID 36 (Q): H 6.953 6.953 7.450 -0.497 RESID 37 (Y): N 125.339 125.339 124.823 0.516 RESID 37 (Y): HA 5.064 5.064 4.746 0.318 RESID 37 (Y): C 174.321 174.321 175.824 -1.503 RESID 37 (Y): CA 56.472 56.472 56.624 -0.152 RESID 37 (Y): CB 40.696 40.696 39.958 0.738 RESID 37 (Y): H 8.898 8.898 8.492 0.406 RESID 38 (T): N 121.935 121.935 120.194 1.741 RESID 38 (T): HA 5.098 5.098 4.445 0.653 RESID 38 (T): C 172.253 172.253 173.774 -1.521 RESID 38 (T): CA 61.589 61.589 62.548 -0.959 RESID 38 (T): CB 69.764 69.764 68.382 1.382 RESID 38 (T): H 9.592 9.592 8.748 0.844 RESID 39 (V): N 126.189 126.189 128.568 -2.379 RESID 39 (V): HA 5.101 5.101 3.933 1.168 RESID 39 (V): C 174.612 174.612 174.401 0.211 RESID 39 (V): CA 59.631 59.631 62.314 -2.683 RESID 39 (V): CB 34.071 34.071 32.264 1.806 RESID 39 (V): H 8.710 8.710 8.210 0.500 RESID 40 (Y): N 130.243 130.243 127.198 3.045 RESID 40 (Y): HA 4.641 4.641 5.051 -0.410 RESID 40 (Y): C 174.840 174.840 176.108 -1.268 RESID 40 (Y): CA 58.652 58.652 56.511 2.141 RESID 40 (Y): CB 36.840 36.840 38.556 -1.716 RESID 40 (Y): H 9.139 9.139 8.044 1.095 RESID 41 (V): N 124.415 124.415 118.321 6.094 RESID 41 (V): HA 5.340 5.340 4.723 0.617 RESID 41 (V): C 175.680 175.680 174.759 0.921 RESID 41 (V): CA 60.254 60.254 60.178 0.076 RESID 41 (V): CB 34.862 34.862 34.065 0.797 RESID 41 (V): H 8.686 8.686 8.604 0.082 RESID 42 (L): N 129.148 129.148 126.027 3.121 RESID 42 (L): HA 5.146 5.146 4.769 0.377 RESID 42 (L): C 175.161 175.161 175.186 -0.025 RESID 42 (L): CA 52.779 52.779 54.182 -1.403 RESID 42 (L): CB 45.639 45.639 45.379 0.260 RESID 42 (L): H 9.694 9.694 8.623 1.071 RESID 43 (A): N 130.434 130.434 127.304 3.130 RESID 43 (A): HA 4.722 4.722 4.618 0.104 RESID 43 (A): C 173.292 173.292 175.330 -2.038 RESID 43 (A): CA 50.154 50.154 52.335 -2.181 RESID 43 (A): CB 20.130 20.130 20.629 -0.499 RESID 43 (A): H 8.679 8.679 8.542 0.137 RESID 44 (F): N 118.472 118.472 118.945 -0.473 RESID 44 (F): HA 5.209 5.209 4.993 0.216 RESID 44 (F): C 172.698 172.698 174.299 -1.601 RESID 44 (F): CA 54.125 54.125 55.999 -1.875 RESID 44 (F): CB 42.673 42.673 40.825 1.848 RESID 44 (F): H 7.756 7.756 7.519 0.237 RESID 45 (A): N 122.901 122.901 123.693 -0.792 RESID 45 (A): HA 3.413 3.413 4.321 -0.908 RESID 45 (A): C 177.267 177.267 177.318 -0.051 RESID 45 (A): CA 46.283 46.283 52.521 -6.238 RESID 45 (A): CB 15.780 15.780 18.794 -3.014 RESID 45 (A): H 9.739 9.739 8.860 0.879 RESID 46 (F): N 128.515 128.515 120.836 7.679 RESID 46 (F): HA 5.220 5.220 4.686 0.534 RESID 46 (F): C 173.387 173.387 175.678 -2.291 RESID 46 (F): CA 60.031 60.031 56.856 3.175 RESID 46 (F): CB 40.399 40.399 37.998 2.401 RESID 46 (F): H 7.994 7.994 8.584 -0.590 RESID 47 (G): N 113.741 113.741 111.075 2.666 RESID 47 (G): C 167.774 167.774 172.548 -4.774 RESID 47 (G): CA 45.235 45.235 44.984 0.251 RESID 47 (G): H 7.796 7.796 7.711 0.085 RESID 48 (Y): N 119.637 119.637 120.840 -1.203 RESID 48 (Y): HA 5.338 5.338 4.695 0.643 RESID 48 (Y): C 175.042 175.042 173.415 1.627 RESID 48 (Y): CA 56.294 56.294 57.746 -1.452 RESID 48 (Y): CB 41.962 41.962 40.867 1.095 RESID 48 (Y): H 8.370 8.370 8.678 -0.308 RESID 49 (Q): N 121.776 121.776 122.730 -0.954 RESID 49 (Q): HA 4.817 4.817 4.738 0.079 RESID 49 (Q): CA 52.334 52.334 53.603 -1.269 RESID 49 (Q): CB 33.874 33.874 31.247 2.627 RESID 49 (Q): H 9.163 9.163 7.703 1.460 RESID 50 (P): HA 4.742 4.742 4.450 0.292 RESID 50 (P): C 174.271 174.271 175.817 -1.546 RESID 50 (P): CA 62.790 62.790 62.743 0.047 RESID 50 (P): CB 34.665 34.665 32.458 2.207 RESID 51 (N): N 113.755 113.755 116.444 -2.689 RESID 51 (N): HA 5.080 5.080 4.990 0.090 RESID 51 (N): CA 50.999 50.999 51.541 -0.542 RESID 51 (N): CB 40.696 40.696 39.394 1.302 RESID 51 (N): H 8.229 8.229 8.372 -0.143 RESID 52 (P): HA 5.271 5.271 4.472 0.799 RESID 52 (P): C 176.525 176.525 175.648 0.877 RESID 52 (P): CA 63.591 63.591 62.959 0.632 RESID 52 (P): CB 34.907 34.907 31.791 3.116 RESID 53 (I): N 120.452 120.452 123.185 -2.733 RESID 53 (I): HA 4.066 4.066 4.444 -0.378 RESID 53 (I): C 174.236 174.236 174.766 -0.530 RESID 53 (I): CA 61.500 61.500 58.797 2.703 RESID 53 (I): CB 39.905 39.905 41.171 -1.266 RESID 53 (I): H 8.321 8.321 7.878 0.443 RESID 54 (E): N 129.279 129.279 122.146 7.133 RESID 54 (E): HA 5.467 5.467 4.464 1.003 RESID 54 (E): C 175.598 175.598 174.472 1.126 RESID 54 (E): CA 55.004 55.004 55.780 -0.776 RESID 54 (E): CB 30.907 30.907 31.872 -0.965 RESID 54 (E): H 8.458 8.458 8.306 0.152 RESID 55 (V): N 115.767 115.767 123.627 -7.860 RESID 55 (V): HA 4.656 4.656 4.416 0.240 RESID 55 (V): C 172.453 172.453 173.545 -1.092 RESID 55 (V): CA 56.739 56.739 59.343 -2.604 RESID 55 (V): CB 33.972 33.972 33.285 0.687 RESID 55 (V): H 8.492 8.492 8.353 0.139 RESID 56 (P): HA 4.667 4.667 4.749 -0.082 RESID 56 (P): C 177.445 177.445 177.150 0.295 RESID 56 (P): CA 61.678 61.678 62.102 -0.424 RESID 56 (P): CB 31.995 31.995 31.595 0.400 RESID 57 (Q): N 122.020 122.020 124.336 -2.316 RESID 57 (Q): HA 3.890 3.890 4.065 -0.175 RESID 57 (Q): C 176.735 176.735 177.124 -0.389 RESID 57 (Q): CA 56.872 56.872 55.907 0.965 RESID 57 (Q): CB 27.842 27.842 28.841 -0.999 RESID 57 (Q): H 8.466 8.466 7.903 0.563 RESID 58 (G): N 112.805 112.805 109.353 3.452 RESID 58 (G): C 172.686 172.686 173.349 -0.663 RESID 58 (G): CA 46.372 46.372 44.838 1.534 RESID 58 (G): H 8.713 8.713 8.415 0.298 RESID 59 (A): N 122.839 122.839 122.706 0.133 RESID 59 (A): HA 4.551 4.551 4.522 0.029 RESID 59 (A): C 176.659 176.659 175.178 1.481 RESID 59 (A): CA 50.732 50.732 50.794 -0.062 RESID 59 (A): CB 20.724 20.724 21.815 -1.091 RESID 59 (A): H 6.982 6.982 7.311 -0.329 RESID 60 (E): N 123.390 123.390 119.224 4.166 RESID 60 (E): HA 4.307 4.307 4.250 0.057 RESID 60 (E): C 173.876 173.876 175.484 -1.608 RESID 60 (E): CA 56.828 56.828 56.752 0.076 RESID 60 (E): CB 30.314 30.314 30.770 -0.456 RESID 60 (E): H 8.260 8.260 8.081 0.179 RESID 61 (I): N 130.883 130.883 122.475 8.408 RESID 61 (I): HA 4.822 4.822 4.496 0.326 RESID 61 (I): C 175.267 175.267 175.698 -0.431 RESID 61 (I): CA 57.423 57.423 58.408 -0.985 RESID 61 (I): CB 35.752 35.752 37.894 -2.142 RESID 61 (I): H 9.103 9.103 8.414 0.689 RESID 62 (V): N 127.879 127.879 124.200 3.679 RESID 62 (V): HA 4.348 4.348 4.768 -0.420 RESID 62 (V): C 175.598 175.598 175.410 0.188 RESID 62 (V): CA 60.743 60.743 60.745 -0.002 RESID 62 (V): CB 31.204 31.204 30.348 0.856 RESID 62 (V): H 8.992 8.992 8.047 0.945 RESID 63 (F): N 125.354 125.354 129.595 -4.241 RESID 63 (F): HA 4.993 4.993 4.575 0.418 RESID 63 (F): C 175.507 175.507 175.881 -0.374 RESID 63 (F): CA 57.807 57.807 59.045 -1.238 RESID 63 (F): CB 39.608 39.608 40.122 -0.514 RESID 63 (F): H 9.521 9.521 9.605 -0.084 RESID 64 (K): N 123.471 123.471 122.710 0.761 RESID 64 (K): HA 5.093 5.093 5.186 -0.093 RESID 64 (K): C 175.877 175.877 175.400 0.477 RESID 64 (K): CA 54.381 54.381 55.402 -1.021 RESID 64 (K): CB 33.069 33.069 34.300 -1.231 RESID 64 (K): H 8.977 8.977 8.759 0.218 RESID 65 (I): N 125.792 125.792 124.461 1.331 RESID 65 (I): HA 5.803 5.803 4.861 0.942 RESID 65 (I): C 175.724 175.724 175.207 0.517 RESID 65 (I): CA 59.764 59.764 60.202 -0.438 RESID 65 (I): CB 41.388 41.388 40.798 0.590 RESID 65 (I): H 9.390 9.390 8.838 0.552 RESID 66 (T): N 119.455 119.455 117.076 2.379 RESID 66 (T): HA 4.583 4.583 4.180 0.403 RESID 66 (T): C 170.978 170.978 172.570 -1.592 RESID 66 (T): CA 61.233 61.233 61.422 -0.189 RESID 66 (T): CB 70.456 70.456 69.223 1.233 RESID 66 (T): H 8.176 8.176 8.066 0.110 RESID 67 (S): N 115.523 115.523 121.891 -6.368 RESID 67 (S): HA 6.316 6.316 5.123 1.193 RESID 67 (S): C 174.516 174.516 172.902 1.614 RESID 67 (S): CA 51.222 51.222 54.882 -3.659 RESID 67 (S): CB 66.501 66.501 65.520 0.981 RESID 67 (S): H 7.190 7.190 7.859 -0.669 RESID 68 (P): HA 4.828 4.828 4.274 0.554 RESID 68 (P): C 174.360 174.360 176.218 -1.858 RESID 68 (P): CA 62.568 62.568 64.961 -2.393 RESID 68 (P): CB 32.489 32.489 32.121 0.368 RESID 69 (D): N 120.505 120.505 116.696 3.809 RESID 69 (D): HA 4.748 4.748 4.714 0.034 RESID 69 (D): C 173.775 173.775 174.753 -0.978 RESID 69 (D): CA 55.449 55.449 53.888 1.561 RESID 69 (D): CB 41.981 41.981 41.374 0.607 RESID 69 (D): H 8.594 8.594 8.152 0.442 RESID 70 (V): N 120.074 120.074 114.604 5.470 RESID 70 (V): HA 4.574 4.574 4.497 0.077 RESID 70 (V): C 174.866 174.866 174.040 0.826 RESID 70 (V): CA 59.231 59.231 60.342 -1.111 RESID 70 (V): CB 35.060 35.060 35.082 -0.022 RESID 70 (V): H 10.855 10.855 7.655 3.200 RESID 71 (I): N 121.272 121.272 121.310 -0.038 RESID 71 (I): HA 4.438 4.438 3.710 0.728 RESID 71 (I): CA 62.434 62.434 60.669 1.765 RESID 71 (I): CB 38.521 38.521 37.751 0.770 RESID 71 (I): H 7.670 7.670 8.195 -0.525 RESID 73 (G): C 172.580 172.580 172.561 0.019 RESID 73 (G): CA 44.414 44.414 44.631 -0.217 RESID 74 (F): N 123.714 123.714 119.751 3.963 RESID 74 (F): HA 4.285 4.285 5.062 -0.777 RESID 74 (F): C 171.502 171.502 173.661 -2.159 RESID 74 (F): CA 58.697 58.697 54.775 3.922 RESID 74 (F): CB 40.795 40.795 41.465 -0.670 RESID 74 (F): H 8.712 8.712 7.399 1.313 RESID 75 (H): N 124.835 124.835 122.126 2.709 RESID 75 (H): HA 5.458 5.458 4.726 0.732 RESID 75 (H): C 172.817 172.817 173.659 -0.842 RESID 75 (H): CA 52.423 52.423 55.932 -3.509 RESID 75 (H): CB 29.523 29.523 31.613 -2.090 RESID 75 (H): H 7.786 7.786 8.613 -0.827 RESID 76 (V): N 124.569 124.569 124.981 -0.412 RESID 76 (V): HA 4.293 4.293 3.879 0.414 RESID 76 (V): C 175.843 175.843 174.411 1.432 RESID 76 (V): CA 60.699 60.699 59.993 0.706 RESID 76 (V): CB 30.368 30.368 35.691 -5.322 RESID 76 (V): H 6.558 6.558 7.924 -1.366 RESID 77 (E): N 132.091 132.091 123.205 8.886 RESID 77 (E): HA 3.889 3.889 4.013 -0.124 RESID 77 (E): C 176.941 176.941 177.917 -0.976 RESID 77 (E): CA 58.697 58.697 56.756 1.941 RESID 77 (E): CB 30.215 30.215 30.448 -0.233 RESID 77 (E): H 8.977 8.977 7.967 1.010 RESID 78 (G): N 111.143 111.143 107.899 3.244 RESID 78 (G): C 174.152 174.152 174.462 -0.310 RESID 78 (G): CA 45.260 45.260 45.611 -0.352 RESID 78 (G): H 8.052 8.052 8.660 -0.608 RESID 79 (T): N 109.705 109.705 115.813 -6.108 RESID 79 (T): HA 4.949 4.949 4.451 0.498 RESID 79 (T): C 173.397 173.397 172.828 0.569 RESID 79 (T): CA 60.076 60.076 60.988 -0.912 RESID 79 (T): CB 72.829 72.829 71.900 0.929 RESID 79 (T): H 7.810 7.810 7.748 0.062 RESID 80 (N): N 116.427 116.427 122.414 -5.987 RESID 80 (N): HA 4.920 4.920 4.588 0.332 RESID 80 (N): C 175.665 175.665 174.938 0.727 RESID 80 (N): CA 52.023 52.023 52.662 -0.639 RESID 80 (N): CB 37.532 37.532 37.618 -0.086 RESID 80 (N): H 7.856 7.856 8.775 -0.919 RESID 81 (I): N 121.552 121.552 121.879 -0.327 RESID 81 (I): HA 3.797 3.797 3.714 0.083 RESID 81 (I): C 176.564 176.564 174.614 1.950 RESID 81 (I): CA 62.523 62.523 61.940 0.583 RESID 81 (I): CB 38.101 38.101 38.485 -0.384 RESID 81 (I): H 8.493 8.493 7.817 0.676 RESID 82 (N): N 131.507 131.507 126.750 4.757 RESID 82 (N): HA 5.151 5.151 5.123 0.028 RESID 82 (N): C 173.025 173.025 174.497 -1.472 RESID 82 (N): CA 54.267 54.267 52.344 1.923 RESID 82 (N): CB 39.806 39.806 39.275 0.531 RESID 82 (N): H 8.911 8.911 8.270 0.641 RESID 83 (V): N 120.866 120.866 120.095 0.771 RESID 83 (V): HA 4.665 4.665 4.481 0.183 RESID 83 (V): C 173.954 173.954 173.868 0.086 RESID 83 (V): CA 60.120 60.120 60.672 -0.552 RESID 83 (V): CB 35.653 35.653 33.179 2.474 RESID 83 (V): H 8.356 8.356 8.611 -0.255 RESID 84 (E): N 125.997 125.997 126.676 -0.679 RESID 84 (E): HA 4.587 4.587 4.491 0.096 RESID 84 (E): C 174.600 174.600 174.714 -0.114 RESID 84 (E): CA 56.027 56.027 56.328 -0.301 RESID 84 (E): CB 30.809 30.809 32.120 -1.311 RESID 84 (E): H 8.534 8.534 8.432 0.102 RESID 85 (V): N 125.888 125.888 123.878 2.010 RESID 85 (V): HA 4.049 4.049 4.404 -0.355 RESID 85 (V): C 173.256 173.256 174.466 -1.210 RESID 85 (V): CA 61.517 61.517 60.816 0.700 RESID 85 (V): CB 32.786 32.786 36.246 -3.460 RESID 85 (V): H 8.782 8.782 8.516 0.266 RESID 86 (L): N 128.745 128.745 120.896 7.849 RESID 86 (L): HA 4.801 4.801 4.656 0.145 RESID 86 (L): CA 51.934 51.934 52.387 -0.453 RESID 86 (L): CB 42.410 42.410 41.083 1.327 RESID 86 (L): H 9.131 9.131 8.209 0.922 RESID 87 (P): HA 4.664 4.664 4.438 0.226 RESID 87 (P): C 178.454 178.454 177.906 0.548 RESID 87 (P): CA 62.612 62.612 62.930 -0.318 RESID 87 (P): CB 31.205 31.205 32.492 -1.288 RESID 88 (G): N 112.804 112.804 108.761 4.043 RESID 88 (G): C 173.451 173.451 173.059 0.392 RESID 88 (G): CA 45.082 45.082 45.098 -0.016 RESID 88 (G): H 9.103 9.103 8.683 0.420 RESID 89 (E): N 118.355 118.355 116.419 1.936 RESID 89 (E): HA 5.100 5.100 4.800 0.300 RESID 89 (E): C 176.719 176.719 174.282 2.437 RESID 89 (E): CA 54.247 54.247 54.631 -0.384 RESID 89 (E): CB 32.863 32.863 33.316 -0.453 RESID 89 (E): H 7.764 7.764 7.440 0.324 RESID 90 (V): N 127.142 127.142 122.804 4.338 RESID 90 (V): HA 4.500 4.500 5.348 -0.848 RESID 90 (V): C 176.838 176.838 174.953 1.885 RESID 90 (V): CA 61.856 61.856 59.830 2.026 RESID 90 (V): CB 33.138 33.138 33.987 -0.849 RESID 90 (V): H 8.830 8.830 8.638 0.192 RESID 91 (S): N 127.859 127.859 124.356 3.503 RESID 91 (S): HA 4.924 4.924 4.721 0.203 RESID 91 (S): C 173.015 173.015 173.622 -0.607 RESID 91 (S): CA 58.118 58.118 58.083 0.035 RESID 91 (S): CB 63.931 63.931 64.407 -0.476 RESID 91 (S): H 9.710 9.710 8.426 1.284 RESID 92 (T): N 122.627 122.627 117.216 5.411 RESID 92 (T): HA 5.682 5.682 5.088 0.594 RESID 92 (T): C 174.480 174.480 173.391 1.089 RESID 92 (T): CA 61.856 61.856 61.952 -0.096 RESID 92 (T): CB 70.160 70.160 70.052 0.108 RESID 92 (T): H 8.864 8.864 8.298 0.566 RESID 93 (V): N 126.698 126.698 126.201 0.497 RESID 93 (V): HA 4.507 4.507 4.577 -0.070 RESID 93 (V): C 173.002 173.002 173.885 -0.883 RESID 93 (V): CA 60.654 60.654 60.443 0.211 RESID 93 (V): CB 35.653 35.653 35.826 -0.173 RESID 93 (V): H 8.806 8.806 8.587 0.219 RESID 94 (R): N 126.396 126.396 126.349 0.047 RESID 94 (R): HA 5.890 5.890 5.545 0.345 RESID 94 (R): C 175.885 175.885 175.656 0.229 RESID 94 (R): CA 54.381 54.381 54.298 0.083 RESID 94 (R): CB 32.588 32.588 32.162 0.426 RESID 94 (R): H 8.630 8.630 8.573 0.057 RESID 95 (Y): N 126.390 126.390 124.893 1.497 RESID 95 (Y): HA 4.320 4.320 4.690 -0.370 RESID 95 (Y): C 172.683 172.683 173.948 -1.265 RESID 95 (Y): CA 59.586 59.586 58.512 1.074 RESID 95 (Y): CB 44.453 44.453 40.094 4.359 RESID 95 (Y): H 9.623 9.623 8.559 1.064 RESID 96 (T): N 121.396 121.396 120.333 1.063 RESID 96 (T): HA 4.684 4.684 4.530 0.154 RESID 96 (T): C 172.729 172.729 173.415 -0.686 RESID 96 (T): CA 61.322 61.322 61.532 -0.210 RESID 96 (T): CB 70.160 70.160 70.207 -0.047 RESID 96 (T): H 6.742 6.742 8.061 -1.319 RESID 97 (F): N 126.539 126.539 125.272 1.267 RESID 97 (F): HA 4.453 4.453 4.385 0.068 RESID 97 (F): C 176.075 176.075 175.865 0.210 RESID 97 (F): CA 58.207 58.207 57.585 0.622 RESID 97 (F): CB 39.908 39.908 41.491 -1.583 RESID 97 (F): H 8.933 8.933 8.547 0.386 RESID 98 (K): N 123.417 123.417 118.091 5.326 RESID 98 (K): HA 4.393 4.393 4.418 -0.025 RESID 98 (K): C 175.939 175.939 175.472 0.467 RESID 98 (K): CA 56.783 56.783 56.450 0.333 RESID 98 (K): CB 32.984 32.984 34.077 -1.093 RESID 98 (K): H 8.604 8.604 8.399 0.205 RESID 99 (R): N 118.424 118.424 119.731 -1.307 RESID 99 (R): HA 5.020 5.020 4.754 0.266 RESID 99 (R): C 174.332 174.332 173.128 1.204 RESID 99 (R): CA 52.601 52.601 53.390 -0.789 RESID 99 (R): CB 31.600 31.600 29.745 1.855 RESID 99 (R): H 7.801 7.801 7.924 -0.123 RESID 100 (P): HA 4.383 4.383 4.467 -0.084 RESID 100 (P): C 175.190 175.190 176.428 -1.238 RESID 100 (P): CA 62.568 62.568 62.674 -0.106 RESID 100 (P): CB 32.588 32.588 32.081 0.507 RESID 101 (G): N 108.626 108.626 108.840 -0.214 RESID 101 (G): C 171.375 171.375 171.901 -0.526 RESID 101 (G): CA 44.103 44.103 45.051 -0.948 RESID 101 (G): H 8.685 8.685 7.727 0.958 RESID 102 (E): N 119.327 119.327 120.734 -1.407 RESID 102 (E): HA 5.151 5.151 5.020 0.131 RESID 102 (E): C 176.066 176.066 175.080 0.986 RESID 102 (E): CA 55.404 55.404 54.821 0.583 RESID 102 (E): CB 31.204 31.204 32.062 -0.858 RESID 102 (E): H 8.144 8.144 8.380 -0.236 RESID 103 (Y): N 125.807 125.807 120.671 5.136 RESID 103 (Y): HA 4.646 4.646 4.913 -0.267 RESID 103 (Y): C 174.711 174.711 173.738 0.973 RESID 103 (Y): CA 56.338 56.338 56.819 -0.481 RESID 103 (Y): CB 40.189 40.189 40.691 -0.502 RESID 103 (Y): H 9.687 9.687 8.653 1.034 RESID 104 (R): N 124.463 124.463 120.648 3.815 RESID 104 (R): HA 4.627 4.627 5.031 -0.404 RESID 104 (R): C 174.570 174.570 174.778 -0.208 RESID 104 (R): CA 56.765 56.765 55.010 1.755 RESID 104 (R): CB 31.698 31.698 33.118 -1.421 RESID 104 (R): H 8.902 8.902 8.512 0.390 RESID 105 (I): N 124.589 124.589 116.632 7.957 RESID 105 (I): HA 4.369 4.369 4.038 0.331 RESID 105 (I): C 175.576 175.576 173.606 1.970 RESID 105 (I): CA 59.935 59.935 61.615 -1.680 RESID 105 (I): CB 39.811 39.811 38.380 1.431 RESID 105 (I): H 8.289 8.289 8.490 -0.201 RESID 106 (I): N 121.777 121.777 123.160 -1.383 RESID 106 (I): HA 5.038 5.038 4.586 0.452 RESID 106 (I): CA 59.223 59.223 60.035 -0.812 RESID 106 (I): CB 42.475 42.475 39.853 2.622 RESID 106 (I): H 8.765 8.765 8.638 0.127 RESID 109 (Q): HA 4.122 4.122 4.006 0.116 RESID 109 (Q): C 175.724 175.724 174.256 1.468 RESID 109 (Q): CA 56.472 56.472 56.714 -0.242 RESID 109 (Q): CB 29.128 29.128 28.112 1.016 RESID 110 (Y): N 120.856 120.856 115.328 5.528 RESID 110 (Y): HA 4.489 4.489 4.254 0.235 RESID 110 (Y): CA 57.985 57.985 58.949 -0.964 RESID 110 (Y): CB 37.927 37.927 36.837 1.090 RESID 110 (Y): H 8.191 8.191 8.321 -0.130 RESID 111 (C): N 120.561 120.561 119.616 0.945 RESID 111 (C): HA 4.383 4.383 4.332 0.051 RESID 111 (C): C 174.692 174.692 173.606 1.086 RESID 111 (C): CA 58.617 58.617 59.353 -0.736 RESID 111 (C): CB 27.976 27.976 29.247 -1.271 RESID 111 (C): H 8.166 8.166 8.269 -0.103 RESID 112 (G): N 111.467 111.467 109.593 1.874 RESID 112 (G): C 173.900 173.900 172.397 1.503 RESID 112 (G): CA 45.145 45.145 45.181 -0.036 RESID 112 (G): H 8.239 8.239 8.143 0.096 RESID 113 (L): N 122.150 122.150 123.361 -1.211 RESID 113 (L): HA 4.324 4.324 3.963 0.360 RESID 113 (L): C 178.068 178.068 176.626 1.442 RESID 113 (L): CA 55.718 55.718 56.296 -0.578 RESID 113 (L): CB 42.079 42.079 41.705 0.374 RESID 113 (L): H 8.179 8.179 8.031 0.148 RESID 114 (G): N 109.278 109.278 115.217 -5.939 RESID 114 (G): C 174.142 174.142 174.020 0.122 RESID 114 (G): CA 45.349 45.349 45.337 0.012 RESID 114 (G): H 8.393 8.393 8.332 0.061 RESID 117 (N): N 120.387 120.387 112.853 7.534 RESID 117 (N): HA 4.678 4.678 4.902 -0.224 RESID 117 (N): C 174.422 174.422 173.042 1.380 RESID 117 (N): CA 53.179 53.179 52.878 0.301 RESID 117 (N): CB 39.015 39.015 39.253 -0.238 RESID 117 (N): H 8.522 8.522 7.531 0.991 RESID 118 (M): N 120.526 120.526 116.867 3.659 RESID 118 (M): C 173.321 173.321 174.273 -0.952 RESID 118 (M): CA 55.360 55.360 54.015 1.345 RESID 118 (M): CB 34.467 34.467 37.052 -2.585 RESID 118 (M): H 7.981 7.981 8.272 -0.291 RESID 119 (F): N 119.704 119.704 119.424 0.280 RESID 119 (F): HA 5.822 5.822 4.789 1.033 RESID 119 (F): C 174.894 174.894 176.199 -1.305 RESID 119 (F): CA 56.116 56.116 56.693 -0.577 RESID 119 (F): CB 42.377 42.377 39.319 3.058 RESID 119 (F): H 8.068 8.068 8.156 -0.088 RESID 120 (G): N 109.869 109.869 111.994 -2.125 RESID 120 (G): C 172.817 172.817 173.374 -0.557 RESID 120 (G): CA 44.281 44.281 44.003 0.278 RESID 120 (G): H 8.984 8.984 8.708 0.276 RESID 121 (T): N 115.820 115.820 119.274 -3.454 RESID 121 (T): HA 5.068 5.068 4.668 0.400 RESID 121 (T): C 173.062 173.062 173.674 -0.612 RESID 121 (T): CA 62.745 62.745 62.368 0.377 RESID 121 (T): CB 72.533 72.533 69.748 2.785 RESID 121 (T): H 8.123 8.123 8.512 -0.389 RESID 122 (I): N 127.420 127.420 123.147 4.273 RESID 122 (I): HA 4.835 4.835 4.261 0.574 RESID 122 (I): C 174.260 174.260 172.844 1.416 RESID 122 (I): CA 60.076 60.076 60.259 -0.183 RESID 122 (I): CB 40.399 40.399 42.646 -2.247 RESID 122 (I): H 9.152 9.152 8.521 0.631 RESID 123 (V): N 130.032 130.032 125.423 4.609 RESID 123 (V): HA 4.379 4.379 4.622 -0.243 RESID 123 (V): C 174.012 174.012 173.272 0.740 RESID 123 (V): CA 61.811 61.811 59.576 2.235 RESID 123 (V): CB 33.280 33.280 35.725 -2.445 RESID 123 (V): H 9.601 9.601 8.217 1.384 RESID 124 (V): N 128.765 128.765 128.790 -0.025 RESID 124 (V): HA 4.699 4.699 4.429 0.270 RESID 124 (V): C 177.239 177.239 175.374 1.865 RESID 124 (V): CA 60.565 60.565 59.118 1.447 RESID 124 (V): CB 31.303 31.303 32.494 -1.191 RESID 124 (V): H 9.056 9.056 8.561 0.495 RESID 125 (K): N 129.953 129.953 128.189 1.764 RESID 125 (K): HA 4.341 4.341 4.486 -0.145 RESID 125 (K): C 175.317 175.317 175.815 -0.498 RESID 125 (K): CA 55.449 55.449 54.396 1.053 RESID 125 (K): CB 33.577 33.577 32.602 0.975 RESID 125 (K): H 8.854 8.854 8.634 0.220 N HA C CA CB H RESID 3 (I): 8.209 -0.248 -0.443 0.104 1.212 0.192 RESID 4 (P): ----- -0.133 0.792 0.838 -0.532 ----- RESID 5 (A): 2.932 -0.277 2.009 0.291 -0.926 0.133 RESID 6 (G): -1.561 ----- 0.377 -0.399 ----- -0.052 RESID 7 (K): 0.967 0.246 1.010 -0.832 -0.003 -0.138 RESID 8 (L): 8.588 0.395 1.975 -0.896 0.426 -0.159 RESID 9 (E): 5.446 -0.316 -0.260 1.579 -3.171 0.494 RESID 10 (R): 0.707 0.474 -0.292 -0.498 2.125 -0.350 RESID 11 (V): -0.734 -0.094 -1.023 -0.272 -0.025 0.086 RESID 12 (D): 6.680 -0.080 ----- -1.236 -2.654 0.099 RESID 13 (P): ----- ----- 0.351 0.575 -0.267 ----- RESID 14 (T): -4.876 0.294 1.634 -0.699 0.390 0.583 RESID 15 (T): -0.776 0.231 2.761 0.136 0.699 -0.244 RESID 16 (V): -0.749 0.397 0.546 -0.881 -0.731 -0.156 RESID 17 (R): 1.334 -0.073 -2.122 -0.656 0.227 -0.038 RESID 18 (Q): -1.357 0.108 -0.038 -0.655 1.176 -0.281 RESID 19 (E): -0.594 0.089 0.070 -0.578 0.479 0.091 RESID 20 (G): 1.209 ----- 1.800 -0.350 ----- 0.868 RESID 21 (P): ----- -0.678 -0.696 0.315 -1.381 ----- RESID 22 (W): -0.696 -0.343 -1.997 1.622 1.006 0.710 RESID 23 (A): -1.323 -0.467 -0.537 1.393 -0.748 -0.427 RESID 24 (D): -2.504 0.061 1.294 -1.614 -1.146 0.232 RESID 25 (P): ----- -0.108 0.194 -0.295 -0.238 ----- RESID 26 (A): -1.122 0.046 0.832 -0.254 -0.369 0.098 RESID 27 (Q): 1.999 0.208 0.279 -0.505 0.720 0.096 RESID 28 (A): -0.754 0.043 -0.049 1.258 0.910 -0.428 RESID 29 (V): -3.219 -0.279 0.826 1.029 -2.394 0.318 RESID 30 (V): 7.881 -0.224 0.455 0.933 0.207 1.531 RESID 31 (Q): 2.592 -0.203 0.595 0.477 -1.634 0.330 RESID 32 (T): 0.457 -0.205 -0.436 0.285 -1.153 0.009 RESID 33 (G): 1.486 ----- -2.049 1.999 ----- 0.570 RESID 34 (P): ----- ----- 0.224 0.037 -0.864 ----- RESID 35 (N): 4.445 0.217 0.276 -0.465 0.320 0.286 RESID 36 (Q): 2.118 0.641 -0.732 0.474 3.645 -0.497 RESID 37 (Y): 0.516 0.318 -1.503 -0.152 0.738 0.406 RESID 38 (T): 1.741 0.653 -1.521 -0.959 1.382 0.844 RESID 39 (V): -2.379 1.168 0.211 -2.683 1.806 0.500 RESID 40 (Y): 3.045 -0.410 -1.268 2.141 -1.716 1.095 RESID 41 (V): 6.094 0.617 0.921 0.076 0.797 0.082 RESID 42 (L): 3.121 0.377 -0.025 -1.403 0.260 1.071 RESID 43 (A): 3.130 0.104 -2.038 -2.181 -0.499 0.137 RESID 44 (F): -0.473 0.216 -1.601 -1.875 1.848 0.237 RESID 45 (A): -0.792 -0.908 -0.051 -6.238 -3.014 0.879 RESID 46 (F): 7.679 0.534 -2.291 3.175 2.401 -0.590 RESID 47 (G): 2.666 ----- -4.774 0.251 ----- 0.085 RESID 48 (Y): -1.203 0.643 1.627 -1.452 1.095 -0.308 RESID 49 (Q): -0.954 0.079 ----- -1.269 2.627 1.460 RESID 50 (P): ----- 0.292 -1.546 0.047 2.207 ----- RESID 51 (N): -2.689 0.090 ----- -0.542 1.302 -0.143 RESID 52 (P): ----- 0.799 0.877 0.632 3.116 ----- RESID 53 (I): -2.733 -0.378 -0.530 2.703 -1.266 0.443 RESID 54 (E): 7.133 1.003 1.126 -0.776 -0.965 0.152 RESID 55 (V): -7.860 0.240 -1.092 -2.604 0.687 0.139 RESID 56 (P): ----- -0.082 0.295 -0.424 0.400 ----- RESID 57 (Q): -2.316 -0.175 -0.389 0.965 -0.999 0.563 RESID 58 (G): 3.452 ----- -0.663 1.534 ----- 0.298 RESID 59 (A): 0.133 0.029 1.481 -0.062 -1.091 -0.329 RESID 60 (E): 4.166 0.057 -1.608 0.076 -0.456 0.179 RESID 61 (I): 8.408 0.326 -0.431 -0.985 -2.142 0.689 RESID 62 (V): 3.679 -0.420 0.188 -0.002 0.856 0.945 RESID 63 (F): -4.241 0.418 -0.374 -1.238 -0.514 -0.084 RESID 64 (K): 0.761 -0.093 0.477 -1.021 -1.231 0.218 RESID 65 (I): 1.331 0.942 0.517 -0.438 0.590 0.552 RESID 66 (T): 2.379 0.403 -1.592 -0.189 1.233 0.110 RESID 67 (S): -6.368 1.193 1.614 -3.659 0.981 -0.669 RESID 68 (P): ----- 0.554 -1.858 -2.393 0.368 ----- RESID 69 (D): 3.809 0.034 -0.978 1.561 0.607 0.442 RESID 70 (V): 5.470 0.077 0.826 -1.111 -0.022 3.200 RESID 71 (I): -0.038 0.728 ----- 1.765 0.770 -0.525 RESID 73 (G): ----- ----- 0.019 -0.217 ----- ----- RESID 74 (F): 3.963 -0.777 -2.159 3.922 -0.670 1.313 RESID 75 (H): 2.709 0.732 -0.842 -3.509 -2.090 -0.827 RESID 76 (V): -0.412 0.414 1.432 0.706 -5.322 -1.366 RESID 77 (E): 8.886 -0.124 -0.976 1.941 -0.233 1.010 RESID 78 (G): 3.244 ----- -0.310 -0.352 ----- -0.608 RESID 79 (T): -6.108 0.498 0.569 -0.912 0.929 0.062 RESID 80 (N): -5.987 0.332 0.727 -0.639 -0.086 -0.919 RESID 81 (I): -0.327 0.083 1.950 0.583 -0.384 0.676 RESID 82 (N): 4.757 0.028 -1.472 1.923 0.531 0.641 RESID 83 (V): 0.771 0.183 0.086 -0.552 2.474 -0.255 RESID 84 (E): -0.679 0.096 -0.114 -0.301 -1.311 0.102 RESID 85 (V): 2.010 -0.355 -1.210 0.700 -3.460 0.266 RESID 86 (L): 7.849 0.145 ----- -0.453 1.327 0.922 RESID 87 (P): ----- 0.226 0.548 -0.318 -1.288 ----- RESID 88 (G): 4.043 ----- 0.392 -0.016 ----- 0.420 RESID 89 (E): 1.936 0.300 2.437 -0.384 -0.453 0.324 RESID 90 (V): 4.338 -0.848 1.885 2.026 -0.849 0.192 RESID 91 (S): 3.503 0.203 -0.607 0.035 -0.476 1.284 RESID 92 (T): 5.411 0.594 1.089 -0.096 0.108 0.566 RESID 93 (V): 0.497 -0.070 -0.883 0.211 -0.173 0.219 RESID 94 (R): 0.047 0.345 0.229 0.083 0.426 0.057 RESID 95 (Y): 1.497 -0.370 -1.265 1.074 4.359 1.064 RESID 96 (T): 1.063 0.154 -0.686 -0.210 -0.047 -1.319 RESID 97 (F): 1.267 0.068 0.210 0.622 -1.583 0.386 RESID 98 (K): 5.326 -0.025 0.467 0.333 -1.093 0.205 RESID 99 (R): -1.307 0.266 1.204 -0.789 1.855 -0.123 RESID 100 (P): ----- -0.084 -1.238 -0.106 0.507 ----- RESID 101 (G): -0.214 ----- -0.526 -0.948 ----- 0.958 RESID 102 (E): -1.407 0.131 0.986 0.583 -0.858 -0.236 RESID 103 (Y): 5.136 -0.267 0.973 -0.481 -0.502 1.034 RESID 104 (R): 3.815 -0.404 -0.208 1.755 -1.421 0.390 RESID 105 (I): 7.957 0.331 1.970 -1.680 1.431 -0.201 RESID 106 (I): -1.383 0.452 ----- -0.812 2.622 0.127 RESID 109 (Q): ----- 0.116 1.468 -0.242 1.016 ----- RESID 110 (Y): 5.528 0.235 ----- -0.964 1.090 -0.130 RESID 111 (C): 0.945 0.051 1.086 -0.736 -1.271 -0.103 RESID 112 (G): 1.874 ----- 1.503 -0.036 ----- 0.096 RESID 113 (L): -1.211 0.360 1.442 -0.578 0.374 0.148 RESID 114 (G): -5.939 ----- 0.122 0.012 ----- 0.061 RESID 117 (N): 7.534 -0.224 1.380 0.301 -0.238 0.991 RESID 118 (M): 3.659 ----- -0.952 1.345 -2.585 -0.291 RESID 119 (F): 0.280 1.033 -1.305 -0.577 3.058 -0.088 RESID 120 (G): -2.125 ----- -0.557 0.278 ----- 0.276 RESID 121 (T): -3.454 0.400 -0.612 0.377 2.785 -0.389 RESID 122 (I): 4.273 0.574 1.416 -0.183 -2.247 0.631 RESID 123 (V): 4.609 -0.243 0.740 2.235 -2.445 1.384 RESID 124 (V): -0.025 0.270 1.865 1.447 -1.191 0.495 RESID 125 (K): 1.764 -0.145 -0.498 1.053 0.975 0.220 DATA CS_STAT_INFO N RMS: 4.053 ppm Count: 126 Average Difference: -1.590 +/- 3.743 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 126 Average Difference: -0.134 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 112 Average Difference: -0.051 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 119 Average Difference: 0.081 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 107 Average Difference: -0.018 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 126 Average Difference: -0.235 +/- 0.683 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 120.574 5.563 RESID 2 (V): HA 4.026 4.026 4.289 -0.263 RESID 2 (V): C 176.484 176.484 174.934 1.550 RESID 2 (V): CA 62.568 62.568 61.167 1.401 RESID 2 (V): CB 32.391 32.391 32.339 0.052 RESID 2 (V): H 8.035 8.035 7.610 0.425 RESID 3 (I): N 124.059 124.059 119.479 4.580 RESID 3 (I): HA 4.495 4.495 4.769 -0.274 RESID 3 (I): C 174.606 174.606 174.404 0.202 RESID 3 (I): CA 58.385 58.385 59.217 -0.832 RESID 3 (I): CB 38.521 38.521 38.265 0.256 RESID 3 (I): H 7.856 7.856 8.251 -0.395 RESID 4 (P): HA 4.373 4.373 4.504 -0.131 RESID 4 (P): C 176.585 176.585 176.152 0.433 RESID 4 (P): CA 63.190 63.190 62.590 0.600 RESID 4 (P): CB 31.964 31.964 32.558 -0.594 RESID 5 (A): N 125.371 125.371 121.852 3.519 RESID 5 (A): HA 4.287 4.287 4.627 -0.340 RESID 5 (A): C 178.454 178.454 176.272 2.182 RESID 5 (A): CA 52.735 52.735 52.141 0.594 RESID 5 (A): CB 19.043 19.043 19.691 -0.648 RESID 5 (A): H 8.458 8.458 8.442 0.016 RESID 6 (G): N 108.626 108.626 108.767 -0.141 RESID 6 (G): C 173.996 173.996 173.969 0.027 RESID 6 (G): CA 45.171 45.171 45.948 -0.777 RESID 6 (G): H 8.378 8.378 8.622 -0.244 RESID 7 (K): N 121.320 121.320 122.402 -1.082 RESID 7 (K): HA 4.329 4.329 4.827 -0.498 RESID 7 (K): C 176.362 176.362 175.874 0.488 RESID 7 (K): CA 56.116 56.116 55.235 0.881 RESID 7 (K): CB 32.984 32.984 33.516 -0.532 RESID 7 (K): H 7.976 7.976 8.292 -0.316 RESID 8 (L): N 124.548 124.548 120.223 4.325 RESID 8 (L): HA 4.391 4.391 3.973 0.418 RESID 8 (L): C 176.772 176.772 175.430 1.342 RESID 8 (L): CA 55.182 55.182 55.515 -0.333 RESID 8 (L): CB 42.475 42.475 41.519 0.956 RESID 8 (L): H 8.283 8.283 8.704 -0.421 RESID 9 (E): N 124.888 124.888 119.519 5.369 RESID 9 (E): HA 4.390 4.390 4.657 -0.267 RESID 9 (E): C 174.919 174.919 175.225 -0.306 RESID 9 (E): CA 56.472 56.472 55.346 1.126 RESID 9 (E): CB 30.611 30.611 32.748 -2.137 RESID 9 (E): H 8.679 8.679 8.604 0.075 RESID 10 (R): N 123.557 123.557 125.274 -1.717 RESID 10 (R): HA 4.972 4.972 4.486 0.486 RESID 10 (R): C 175.727 175.727 175.637 0.090 RESID 10 (R): CA 55.085 55.085 55.884 -0.799 RESID 10 (R): CB 32.545 32.545 31.657 0.888 RESID 10 (R): H 8.248 8.248 8.748 -0.500 RESID 11 (V): N 118.077 118.077 117.056 1.021 RESID 11 (V): HA 4.380 4.380 4.598 -0.218 RESID 11 (V): C 173.297 173.297 174.196 -0.899 RESID 11 (V): CA 59.586 59.586 59.684 -0.098 RESID 11 (V): CB 34.763 34.763 34.924 -0.161 RESID 11 (V): H 8.039 8.039 7.843 0.196 RESID 12 (D): N 123.786 123.786 117.645 6.141 RESID 12 (D): HA 4.951 4.951 5.058 -0.107 RESID 12 (D): CA 50.599 50.599 51.644 -1.045 RESID 12 (D): CB 41.388 41.388 43.824 -2.436 RESID 12 (D): H 8.313 8.313 8.168 0.144 RESID 13 (P): C 177.705 177.705 177.802 -0.097 RESID 13 (P): CA 64.739 64.739 64.109 0.630 RESID 13 (P): CB 31.622 31.622 31.925 -0.303 RESID 14 (T): N 109.188 109.188 114.870 -5.682 RESID 14 (T): HA 4.252 4.252 4.011 0.241 RESID 14 (T): C 176.733 176.733 175.561 1.172 RESID 14 (T): CA 63.996 63.996 65.523 -1.527 RESID 14 (T): CB 69.270 69.270 68.586 0.684 RESID 14 (T): H 8.413 8.413 8.078 0.335 RESID 15 (T): N 108.904 108.904 108.061 0.843 RESID 15 (T): HA 4.733 4.733 4.504 0.229 RESID 15 (T): C 177.174 177.174 174.880 2.294 RESID 15 (T): CA 61.589 61.589 61.000 0.589 RESID 15 (T): CB 70.654 70.654 70.079 0.575 RESID 15 (T): H 7.413 7.413 7.864 -0.451 RESID 16 (V): N 122.387 122.387 123.029 -0.642 RESID 16 (V): HA 4.198 4.198 3.749 0.449 RESID 16 (V): C 175.683 175.683 175.226 0.457 RESID 16 (V): CA 64.452 64.452 65.458 -1.006 RESID 16 (V): CB 31.501 31.501 31.933 -0.432 RESID 16 (V): H 7.143 7.143 7.391 -0.248 RESID 17 (R): N 115.917 115.917 115.715 0.202 RESID 17 (R): HA 4.271 4.271 4.455 -0.184 RESID 17 (R): C 175.861 175.861 178.378 -2.517 RESID 17 (R): CA 57.050 57.050 57.587 -0.537 RESID 17 (R): CB 30.026 30.026 30.185 -0.159 RESID 17 (R): H 8.227 8.227 8.195 0.032 RESID 18 (Q): N 117.044 117.044 118.294 -1.250 RESID 18 (Q): HA 4.399 4.399 4.274 0.125 RESID 18 (Q): C 175.506 175.506 175.726 -0.220 RESID 18 (Q): CA 57.139 57.139 57.650 -0.511 RESID 18 (Q): CB 30.809 30.809 29.251 1.558 RESID 18 (Q): H 7.765 7.765 8.132 -0.367 RESID 19 (E): N 118.659 118.659 118.222 0.437 RESID 19 (E): HA 4.559 4.559 4.427 0.132 RESID 19 (E): C 175.081 175.081 175.045 0.036 RESID 19 (E): CA 55.182 55.182 55.719 -0.538 RESID 19 (E): CB 32.391 32.391 31.930 0.461 RESID 19 (E): H 8.070 8.070 8.102 -0.032 RESID 20 (G): N 113.694 113.694 111.617 2.077 RESID 20 (G): C 174.150 174.150 172.449 1.701 RESID 20 (G): CA 44.548 44.548 44.779 -0.231 RESID 20 (G): H 8.933 8.933 8.186 0.747 RESID 21 (P): HA 3.673 3.673 4.259 -0.586 RESID 21 (P): C 176.703 176.703 176.837 -0.134 RESID 21 (P): CA 64.881 64.881 64.687 0.194 RESID 21 (P): CB 30.037 30.037 31.243 -1.206 RESID 22 (W): N 117.898 117.898 116.484 1.414 RESID 22 (W): HA 4.315 4.315 4.691 -0.376 RESID 22 (W): C 174.965 174.965 176.689 -1.724 RESID 22 (W): CA 60.521 60.521 57.931 2.590 RESID 22 (W): CB 29.271 29.271 28.902 0.369 RESID 22 (W): H 8.759 8.759 8.177 0.582 RESID 23 (A): N 120.887 120.887 122.104 -1.217 RESID 23 (A): HA 3.924 3.924 4.574 -0.650 RESID 23 (A): C 177.520 177.520 178.369 -0.849 RESID 23 (A): CA 54.781 54.781 53.334 1.447 RESID 23 (A): CB 18.548 18.548 19.535 -0.987 RESID 23 (A): H 7.232 7.232 7.125 0.107 RESID 24 (D): N 115.176 115.176 118.206 -3.030 RESID 24 (D): HA 5.186 5.186 5.105 0.081 RESID 24 (D): C 176.860 176.860 175.996 0.864 RESID 24 (D): CA 49.620 49.620 51.694 -2.074 RESID 24 (D): CB 41.487 41.487 42.339 -0.852 RESID 24 (D): H 7.718 7.718 7.546 0.172 RESID 25 (P): HA 4.299 4.299 4.369 -0.070 RESID 25 (P): C 177.445 177.445 177.397 0.048 RESID 25 (P): CA 64.481 64.481 64.606 -0.125 RESID 25 (P): CB 31.896 31.896 32.098 -0.202 RESID 26 (A): N 120.150 120.150 118.921 1.229 RESID 26 (A): HA 4.305 4.305 4.232 0.073 RESID 26 (A): C 179.061 179.061 177.632 1.429 RESID 26 (A): CA 53.847 53.847 52.690 1.157 RESID 26 (A): CB 18.252 18.252 18.295 -0.043 RESID 26 (A): H 8.158 8.158 8.380 -0.222 RESID 27 (Q): N 117.617 117.617 116.493 1.124 RESID 27 (Q): HA 4.695 4.695 4.453 0.242 RESID 27 (Q): C 175.309 175.309 175.915 -0.606 RESID 27 (Q): CA 54.258 54.258 55.191 -0.933 RESID 27 (Q): CB 28.732 28.732 28.966 -0.234 RESID 27 (Q): H 7.732 7.732 7.452 0.280 RESID 28 (A): N 122.069 122.069 123.503 -1.434 RESID 28 (A): HA 4.381 4.381 4.400 -0.019 RESID 28 (A): C 176.358 176.358 177.897 -1.539 RESID 28 (A): CA 55.582 55.582 53.968 1.614 RESID 28 (A): CB 20.921 20.921 19.374 1.547 RESID 28 (A): H 6.996 6.996 7.385 -0.389 RESID 29 (V): N 114.478 114.478 118.939 -4.461 RESID 29 (V): HA 4.707 4.707 4.004 0.703 RESID 29 (V): C 176.252 176.252 175.979 0.273 RESID 29 (V): CA 61.989 61.989 64.079 -2.090 RESID 29 (V): CB 31.600 31.600 31.770 -0.171 RESID 29 (V): H 7.868 7.868 8.168 -0.300 RESID 30 (V): N 129.718 129.718 121.896 7.822 RESID 30 (V): HA 4.387 4.387 4.625 -0.238 RESID 30 (V): C 175.107 175.107 174.538 0.569 RESID 30 (V): CA 60.743 60.743 60.108 0.635 RESID 30 (V): CB 35.258 35.258 35.414 -0.156 RESID 30 (V): H 9.556 9.556 8.559 0.997 RESID 31 (Q): N 129.372 129.372 129.136 0.236 RESID 31 (Q): HA 4.141 4.141 4.263 -0.122 RESID 31 (Q): C 176.413 176.413 175.551 0.862 RESID 31 (Q): CA 57.050 57.050 56.583 0.467 RESID 31 (Q): CB 27.051 27.051 28.635 -1.584 RESID 31 (Q): H 9.153 9.153 8.794 0.359 RESID 32 (T): N 119.775 119.775 121.423 -1.648 RESID 32 (T): HA 4.392 4.392 4.613 -0.221 RESID 32 (T): C 174.102 174.102 174.072 0.030 RESID 32 (T): CA 61.678 61.678 61.255 0.423 RESID 32 (T): CB 68.775 68.775 69.834 -1.059 RESID 32 (T): H 8.266 8.266 8.225 0.041 RESID 33 (G): N 111.761 111.761 110.643 1.118 RESID 33 (G): C 170.586 170.586 172.427 -1.841 RESID 33 (G): CA 45.082 45.082 43.441 1.641 RESID 33 (G): H 7.997 7.997 7.367 0.630 RESID 34 (P): C 176.674 176.674 176.495 0.179 RESID 34 (P): CA 64.881 64.881 64.414 0.467 RESID 34 (P): CB 31.361 31.361 32.210 -0.849 RESID 35 (N): N 117.681 117.681 113.535 4.146 RESID 35 (N): HA 4.854 4.854 4.647 0.207 RESID 35 (N): C 173.262 173.262 173.069 0.193 RESID 35 (N): CA 52.123 52.123 52.781 -0.658 RESID 35 (N): CB 39.756 39.756 39.473 0.283 RESID 35 (N): H 8.649 8.649 8.269 0.380 RESID 36 (Q): N 119.276 119.276 117.159 2.117 RESID 36 (Q): HA 5.567 5.567 4.886 0.681 RESID 36 (Q): C 173.292 173.292 173.750 -0.458 RESID 36 (Q): CA 54.603 54.603 54.282 0.321 RESID 36 (Q): CB 33.874 33.874 30.551 3.323 RESID 36 (Q): H 6.953 6.953 7.446 -0.493 RESID 37 (Y): N 125.339 125.339 124.339 1.000 RESID 37 (Y): HA 5.064 5.064 4.762 0.302 RESID 37 (Y): C 174.321 174.321 175.654 -1.333 RESID 37 (Y): CA 56.472 56.472 56.480 -0.008 RESID 37 (Y): CB 40.696 40.696 39.876 0.820 RESID 37 (Y): H 8.898 8.898 8.284 0.614 RESID 38 (T): N 121.935 121.935 121.207 0.728 RESID 38 (T): HA 5.098 5.098 4.480 0.618 RESID 38 (T): C 172.253 172.253 173.587 -1.334 RESID 38 (T): CA 61.589 61.589 62.604 -1.015 RESID 38 (T): CB 69.764 69.764 68.818 0.946 RESID 38 (T): H 9.592 9.592 8.994 0.598 RESID 39 (V): N 126.189 126.189 123.444 2.745 RESID 39 (V): HA 5.101 5.101 4.551 0.550 RESID 39 (V): C 174.612 174.612 173.574 1.038 RESID 39 (V): CA 59.631 59.631 58.849 0.782 RESID 39 (V): CB 34.071 34.071 33.021 1.050 RESID 39 (V): H 8.710 8.710 7.774 0.936 RESID 40 (Y): N 130.243 130.243 125.968 4.275 RESID 40 (Y): HA 4.641 4.641 4.859 -0.218 RESID 40 (Y): C 174.840 174.840 176.018 -1.178 RESID 40 (Y): CA 58.652 58.652 56.801 1.851 RESID 40 (Y): CB 36.840 36.840 38.258 -1.418 RESID 40 (Y): H 9.139 9.139 8.208 0.931 RESID 41 (V): N 124.415 124.415 120.734 3.681 RESID 41 (V): HA 5.340 5.340 4.611 0.729 RESID 41 (V): C 175.680 175.680 174.707 0.973 RESID 41 (V): CA 60.254 60.254 60.636 -0.382 RESID 41 (V): CB 34.862 34.862 33.813 1.049 RESID 41 (V): H 8.686 8.686 8.778 -0.092 RESID 42 (L): N 129.148 129.148 129.429 -0.281 RESID 42 (L): HA 5.146 5.146 4.842 0.304 RESID 42 (L): C 175.161 175.161 175.027 0.134 RESID 42 (L): CA 52.779 52.779 53.774 -0.995 RESID 42 (L): CB 45.639 45.639 44.747 0.892 RESID 42 (L): H 9.694 9.694 8.693 1.001 RESID 43 (A): N 130.434 130.434 128.420 2.014 RESID 43 (A): HA 4.722 4.722 4.350 0.372 RESID 43 (A): C 173.292 173.292 175.198 -1.906 RESID 43 (A): CA 50.154 50.154 51.841 -1.687 RESID 43 (A): CB 20.130 20.130 20.780 -0.650 RESID 43 (A): H 8.679 8.679 7.932 0.747 RESID 44 (F): N 118.472 118.472 118.609 -0.137 RESID 44 (F): HA 5.209 5.209 4.938 0.271 RESID 44 (F): C 172.698 172.698 174.631 -1.933 RESID 44 (F): CA 54.125 54.125 55.810 -1.685 RESID 44 (F): CB 42.673 42.673 41.085 1.588 RESID 44 (F): H 7.756 7.756 7.162 0.594 RESID 45 (A): N 122.901 122.901 122.717 0.184 RESID 45 (A): HA 3.413 3.413 4.330 -0.917 RESID 45 (A): C 177.267 177.267 177.256 0.011 RESID 45 (A): CA 46.283 46.283 52.559 -6.276 RESID 45 (A): CB 15.780 15.780 18.772 -2.992 RESID 45 (A): H 9.739 9.739 8.780 0.959 RESID 46 (F): N 128.515 128.515 121.374 7.141 RESID 46 (F): HA 5.220 5.220 4.533 0.687 RESID 46 (F): C 173.387 173.387 175.330 -1.943 RESID 46 (F): CA 60.031 60.031 56.629 3.402 RESID 46 (F): CB 40.399 40.399 37.477 2.922 RESID 46 (F): H 7.994 7.994 8.509 -0.515 RESID 47 (G): N 113.741 113.741 112.166 1.575 RESID 47 (G): C 167.774 167.774 172.921 -5.147 RESID 47 (G): CA 45.235 45.235 44.955 0.280 RESID 47 (G): H 7.796 7.796 7.704 0.092 RESID 48 (Y): N 119.637 119.637 122.909 -3.272 RESID 48 (Y): HA 5.338 5.338 4.839 0.499 RESID 48 (Y): C 175.042 175.042 173.711 1.331 RESID 48 (Y): CA 56.294 56.294 57.473 -1.179 RESID 48 (Y): CB 41.962 41.962 42.055 -0.093 RESID 48 (Y): H 8.370 8.370 8.683 -0.313 RESID 49 (Q): N 121.776 121.776 119.387 2.389 RESID 49 (Q): HA 4.817 4.817 4.681 0.136 RESID 49 (Q): CA 52.334 52.334 54.149 -1.815 RESID 49 (Q): CB 33.874 33.874 29.400 4.474 RESID 49 (Q): H 9.163 9.163 8.317 0.846 RESID 50 (P): HA 4.742 4.742 4.660 0.082 RESID 50 (P): C 174.271 174.271 175.975 -1.704 RESID 50 (P): CA 62.790 62.790 62.716 0.074 RESID 50 (P): CB 34.665 34.665 32.475 2.190 RESID 51 (N): N 113.755 113.755 115.184 -1.429 RESID 51 (N): HA 5.080 5.080 5.045 0.035 RESID 51 (N): CA 50.999 50.999 51.435 -0.436 RESID 51 (N): CB 40.696 40.696 38.743 1.953 RESID 51 (N): H 8.229 8.229 8.388 -0.159 RESID 52 (P): HA 5.271 5.271 4.441 0.830 RESID 52 (P): C 176.525 176.525 175.777 0.748 RESID 52 (P): CA 63.591 63.591 62.921 0.670 RESID 52 (P): CB 34.907 34.907 30.429 4.478 RESID 53 (I): N 120.452 120.452 123.101 -2.649 RESID 53 (I): HA 4.066 4.066 4.382 -0.316 RESID 53 (I): C 174.236 174.236 174.759 -0.523 RESID 53 (I): CA 61.500 61.500 60.571 0.929 RESID 53 (I): CB 39.905 39.905 41.440 -1.535 RESID 53 (I): H 8.321 8.321 8.200 0.121 RESID 54 (E): N 129.279 129.279 126.709 2.570 RESID 54 (E): HA 5.467 5.467 4.931 0.536 RESID 54 (E): C 175.598 175.598 174.561 1.037 RESID 54 (E): CA 55.004 55.004 54.507 0.497 RESID 54 (E): CB 30.907 30.907 33.809 -2.902 RESID 54 (E): H 8.458 8.458 8.548 -0.090 RESID 55 (V): N 115.767 115.767 120.952 -5.185 RESID 55 (V): HA 4.656 4.656 4.622 0.034 RESID 55 (V): C 172.453 172.453 172.934 -0.481 RESID 55 (V): CA 56.739 56.739 58.762 -2.023 RESID 55 (V): CB 33.972 33.972 34.540 -0.568 RESID 55 (V): H 8.492 8.492 8.208 0.284 RESID 56 (P): HA 4.667 4.667 4.802 -0.135 RESID 56 (P): C 177.445 177.445 176.924 0.521 RESID 56 (P): CA 61.678 61.678 62.408 -0.730 RESID 56 (P): CB 31.995 31.995 31.595 0.400 RESID 57 (Q): N 122.020 122.020 124.836 -2.816 RESID 57 (Q): HA 3.890 3.890 4.077 -0.187 RESID 57 (Q): C 176.735 176.735 176.806 -0.071 RESID 57 (Q): CA 56.872 56.872 56.217 0.655 RESID 57 (Q): CB 27.842 27.842 28.727 -0.885 RESID 57 (Q): H 8.466 8.466 8.195 0.271 RESID 58 (G): N 112.805 112.805 109.657 3.148 RESID 58 (G): C 172.686 172.686 173.364 -0.678 RESID 58 (G): CA 46.372 46.372 44.884 1.488 RESID 58 (G): H 8.713 8.713 8.392 0.321 RESID 59 (A): N 122.839 122.839 122.386 0.453 RESID 59 (A): HA 4.551 4.551 4.523 0.028 RESID 59 (A): C 176.659 176.659 175.063 1.596 RESID 59 (A): CA 50.732 50.732 50.890 -0.158 RESID 59 (A): CB 20.724 20.724 21.847 -1.123 RESID 59 (A): H 6.982 6.982 7.278 -0.296 RESID 60 (E): N 123.390 123.390 118.958 4.432 RESID 60 (E): HA 4.307 4.307 4.382 -0.075 RESID 60 (E): C 173.876 173.876 175.442 -1.566 RESID 60 (E): CA 56.828 56.828 56.641 0.187 RESID 60 (E): CB 30.314 30.314 30.758 -0.444 RESID 60 (E): H 8.260 8.260 8.133 0.127 RESID 61 (I): N 130.883 130.883 122.111 8.772 RESID 61 (I): HA 4.822 4.822 4.390 0.432 RESID 61 (I): C 175.267 175.267 175.305 -0.038 RESID 61 (I): CA 57.423 57.423 58.297 -0.874 RESID 61 (I): CB 35.752 35.752 38.904 -3.152 RESID 61 (I): H 9.103 9.103 8.331 0.772 RESID 62 (V): N 127.879 127.879 123.494 4.385 RESID 62 (V): HA 4.348 4.348 4.848 -0.500 RESID 62 (V): C 175.598 175.598 175.349 0.249 RESID 62 (V): CA 60.743 60.743 60.376 0.367 RESID 62 (V): CB 31.204 31.204 31.098 0.106 RESID 62 (V): H 8.992 8.992 7.964 1.028 RESID 63 (F): N 125.354 125.354 128.244 -2.890 RESID 63 (F): HA 4.993 4.993 5.084 -0.091 RESID 63 (F): C 175.507 175.507 176.096 -0.589 RESID 63 (F): CA 57.807 57.807 58.164 -0.357 RESID 63 (F): CB 39.608 39.608 40.714 -1.106 RESID 63 (F): H 9.521 9.521 8.545 0.976 RESID 64 (K): N 123.471 123.471 121.699 1.772 RESID 64 (K): HA 5.093 5.093 5.176 -0.083 RESID 64 (K): C 175.877 175.877 175.664 0.213 RESID 64 (K): CA 54.381 54.381 55.573 -1.192 RESID 64 (K): CB 33.069 33.069 33.834 -0.765 RESID 64 (K): H 8.977 8.977 9.092 -0.115 RESID 65 (I): N 125.792 125.792 126.007 -0.215 RESID 65 (I): HA 5.803 5.803 5.150 0.653 RESID 65 (I): C 175.724 175.724 175.612 0.112 RESID 65 (I): CA 59.764 59.764 60.823 -1.059 RESID 65 (I): CB 41.388 41.388 40.096 1.292 RESID 65 (I): H 9.390 9.390 8.283 1.107 RESID 66 (T): N 119.455 119.455 119.540 -0.085 RESID 66 (T): HA 4.583 4.583 4.505 0.078 RESID 66 (T): C 170.978 170.978 172.282 -1.304 RESID 66 (T): CA 61.233 61.233 61.702 -0.469 RESID 66 (T): CB 70.456 70.456 69.800 0.656 RESID 66 (T): H 8.176 8.176 8.043 0.133 RESID 67 (S): N 115.523 115.523 121.455 -5.932 RESID 67 (S): HA 6.316 6.316 5.014 1.302 RESID 67 (S): C 174.516 174.516 172.638 1.878 RESID 67 (S): CA 51.222 51.222 55.204 -3.982 RESID 67 (S): CB 66.501 66.501 65.562 0.939 RESID 67 (S): H 7.190 7.190 8.160 -0.970 RESID 68 (P): HA 4.828 4.828 4.258 0.570 RESID 68 (P): C 174.360 174.360 175.702 -1.342 RESID 68 (P): CA 62.568 62.568 64.598 -2.030 RESID 68 (P): CB 32.489 32.489 31.957 0.532 RESID 69 (D): N 120.505 120.505 117.278 3.227 RESID 69 (D): HA 4.748 4.748 4.881 -0.133 RESID 69 (D): C 173.775 173.775 174.322 -0.547 RESID 69 (D): CA 55.449 55.449 54.248 1.201 RESID 69 (D): CB 41.981 41.981 42.288 -0.307 RESID 69 (D): H 8.594 8.594 8.114 0.480 RESID 70 (V): N 120.074 120.074 117.016 3.058 RESID 70 (V): HA 4.574 4.574 4.424 0.150 RESID 70 (V): C 174.866 174.866 174.254 0.612 RESID 70 (V): CA 59.231 59.231 60.843 -1.611 RESID 70 (V): CB 35.060 35.060 34.931 0.129 RESID 70 (V): H 10.855 10.855 7.855 3.000 RESID 71 (I): N 121.272 121.272 122.544 -1.272 RESID 71 (I): HA 4.438 4.438 4.230 0.208 RESID 71 (I): CA 62.434 62.434 60.674 1.760 RESID 71 (I): CB 38.521 38.521 37.814 0.707 RESID 71 (I): H 7.670 7.670 8.164 -0.494 RESID 73 (G): C 172.580 172.580 172.487 0.093 RESID 73 (G): CA 44.414 44.414 44.640 -0.226 RESID 74 (F): N 123.714 123.714 118.137 5.577 RESID 74 (F): HA 4.285 4.285 5.038 -0.753 RESID 74 (F): C 171.502 171.502 173.854 -2.352 RESID 74 (F): CA 58.697 58.697 54.672 4.025 RESID 74 (F): CB 40.795 40.795 41.036 -0.241 RESID 74 (F): H 8.712 8.712 6.862 1.850 RESID 75 (H): N 124.835 124.835 118.807 6.028 RESID 75 (H): HA 5.458 5.458 4.920 0.538 RESID 75 (H): C 172.817 172.817 173.873 -1.056 RESID 75 (H): CA 52.423 52.423 54.232 -1.809 RESID 75 (H): CB 29.523 29.523 32.428 -2.905 RESID 75 (H): H 7.786 7.786 8.140 -0.354 RESID 76 (V): N 124.569 124.569 121.806 2.763 RESID 76 (V): HA 4.293 4.293 4.041 0.252 RESID 76 (V): C 175.843 175.843 175.127 0.716 RESID 76 (V): CA 60.699 60.699 60.173 0.526 RESID 76 (V): CB 30.368 30.368 35.095 -4.727 RESID 76 (V): H 6.558 6.558 8.396 -1.838 RESID 77 (E): N 132.091 132.091 122.919 9.172 RESID 77 (E): HA 3.889 3.889 4.143 -0.254 RESID 77 (E): C 176.941 176.941 177.973 -1.032 RESID 77 (E): CA 58.697 58.697 57.552 1.145 RESID 77 (E): CB 30.215 30.215 30.157 0.058 RESID 77 (E): H 8.977 8.977 8.424 0.553 RESID 78 (G): N 111.143 111.143 108.811 2.332 RESID 78 (G): C 174.152 174.152 174.202 -0.050 RESID 78 (G): CA 45.260 45.260 46.118 -0.858 RESID 78 (G): H 8.052 8.052 8.797 -0.745 RESID 79 (T): N 109.705 109.705 117.020 -7.315 RESID 79 (T): HA 4.949 4.949 4.584 0.365 RESID 79 (T): C 173.397 173.397 173.386 0.011 RESID 79 (T): CA 60.076 60.076 60.551 -0.475 RESID 79 (T): CB 72.829 72.829 70.839 1.990 RESID 79 (T): H 7.810 7.810 7.657 0.153 RESID 80 (N): N 116.427 116.427 122.810 -6.383 RESID 80 (N): HA 4.920 4.920 4.642 0.278 RESID 80 (N): C 175.665 175.665 174.377 1.288 RESID 80 (N): CA 52.023 52.023 53.042 -1.019 RESID 80 (N): CB 37.532 37.532 36.667 0.865 RESID 80 (N): H 7.856 7.856 8.795 -0.939 RESID 81 (I): N 121.552 121.552 122.886 -1.334 RESID 81 (I): HA 3.797 3.797 3.993 -0.196 RESID 81 (I): C 176.564 176.564 174.186 2.378 RESID 81 (I): CA 62.523 62.523 61.864 0.659 RESID 81 (I): CB 38.101 38.101 38.255 -0.153 RESID 81 (I): H 8.493 8.493 7.940 0.553 RESID 82 (N): N 131.507 131.507 127.918 3.589 RESID 82 (N): HA 5.151 5.151 4.948 0.203 RESID 82 (N): C 173.025 173.025 174.127 -1.102 RESID 82 (N): CA 54.267 54.267 51.783 2.484 RESID 82 (N): CB 39.806 39.806 39.077 0.729 RESID 82 (N): H 8.911 8.911 8.480 0.431 RESID 83 (V): N 120.866 120.866 119.786 1.080 RESID 83 (V): HA 4.665 4.665 4.453 0.212 RESID 83 (V): C 173.954 173.954 174.345 -0.391 RESID 83 (V): CA 60.120 60.120 61.111 -0.991 RESID 83 (V): CB 35.653 35.653 32.509 3.144 RESID 83 (V): H 8.356 8.356 8.164 0.192 RESID 84 (E): N 125.997 125.997 124.480 1.517 RESID 84 (E): HA 4.587 4.587 4.615 -0.028 RESID 84 (E): C 174.600 174.600 174.677 -0.077 RESID 84 (E): CA 56.027 56.027 56.120 -0.093 RESID 84 (E): CB 30.809 30.809 31.047 -0.238 RESID 84 (E): H 8.534 8.534 8.265 0.269 RESID 85 (V): N 125.888 125.888 122.805 3.083 RESID 85 (V): HA 4.049 4.049 4.418 -0.369 RESID 85 (V): C 173.256 173.256 175.546 -2.290 RESID 85 (V): CA 61.517 61.517 60.619 0.898 RESID 85 (V): CB 32.786 32.786 34.953 -2.167 RESID 85 (V): H 8.782 8.782 8.181 0.601 RESID 86 (L): N 128.745 128.745 121.762 6.983 RESID 86 (L): HA 4.801 4.801 4.650 0.151 RESID 86 (L): CA 51.934 51.934 53.022 -1.088 RESID 86 (L): CB 42.410 42.410 40.727 1.683 RESID 86 (L): H 9.131 9.131 8.358 0.773 RESID 87 (P): HA 4.664 4.664 4.140 0.524 RESID 87 (P): C 178.454 178.454 177.462 0.992 RESID 87 (P): CA 62.612 62.612 63.022 -0.410 RESID 87 (P): CB 31.205 31.205 31.990 -0.785 RESID 88 (G): N 112.804 112.804 109.510 3.294 RESID 88 (G): C 173.451 173.451 173.380 0.071 RESID 88 (G): CA 45.082 45.082 45.094 -0.012 RESID 88 (G): H 9.103 9.103 8.434 0.669 RESID 89 (E): N 118.355 118.355 118.764 -0.409 RESID 89 (E): HA 5.100 5.100 4.586 0.514 RESID 89 (E): C 176.719 176.719 175.357 1.362 RESID 89 (E): CA 54.247 54.247 54.702 -0.454 RESID 89 (E): CB 32.863 32.863 32.603 0.260 RESID 89 (E): H 7.764 7.764 7.598 0.166 RESID 90 (V): N 127.142 127.142 126.969 0.173 RESID 90 (V): HA 4.500 4.500 4.219 0.281 RESID 90 (V): C 176.838 176.838 176.177 0.661 RESID 90 (V): CA 61.856 61.856 63.288 -1.432 RESID 90 (V): CB 33.138 33.138 31.427 1.711 RESID 90 (V): H 8.830 8.830 8.087 0.743 RESID 91 (S): N 127.859 127.859 123.973 3.886 RESID 91 (S): HA 4.924 4.924 4.750 0.174 RESID 91 (S): C 173.015 173.015 174.355 -1.340 RESID 91 (S): CA 58.118 58.118 57.243 0.875 RESID 91 (S): CB 63.931 63.931 64.027 -0.096 RESID 91 (S): H 9.710 9.710 8.405 1.305 RESID 92 (T): N 122.627 122.627 121.546 1.081 RESID 92 (T): HA 5.682 5.682 5.311 0.371 RESID 92 (T): C 174.480 174.480 174.474 0.006 RESID 92 (T): CA 61.856 61.856 61.755 0.101 RESID 92 (T): CB 70.160 70.160 69.811 0.349 RESID 92 (T): H 8.864 8.864 8.545 0.319 RESID 93 (V): N 126.698 126.698 126.780 -0.082 RESID 93 (V): HA 4.507 4.507 4.426 0.081 RESID 93 (V): C 173.002 173.002 174.500 -1.498 RESID 93 (V): CA 60.654 60.654 61.342 -0.688 RESID 93 (V): CB 35.653 35.653 35.051 0.602 RESID 93 (V): H 8.806 8.806 8.423 0.383 RESID 94 (R): N 126.396 126.396 128.113 -1.717 RESID 94 (R): HA 5.890 5.890 5.393 0.497 RESID 94 (R): C 175.885 175.885 175.611 0.274 RESID 94 (R): CA 54.381 54.381 54.691 -0.310 RESID 94 (R): CB 32.588 32.588 30.177 2.410 RESID 94 (R): H 8.630 8.630 8.656 -0.026 RESID 95 (Y): N 126.390 126.390 126.835 -0.445 RESID 95 (Y): HA 4.320 4.320 4.785 -0.465 RESID 95 (Y): C 172.683 172.683 173.904 -1.221 RESID 95 (Y): CA 59.586 59.586 57.999 1.587 RESID 95 (Y): CB 44.453 44.453 41.987 2.466 RESID 95 (Y): H 9.623 9.623 8.319 1.304 RESID 96 (T): N 121.396 121.396 119.206 2.190 RESID 96 (T): HA 4.684 4.684 4.613 0.071 RESID 96 (T): C 172.729 172.729 172.724 0.005 RESID 96 (T): CA 61.322 61.322 60.146 1.176 RESID 96 (T): CB 70.160 70.160 70.228 -0.068 RESID 96 (T): H 6.742 6.742 7.803 -1.061 RESID 97 (F): N 126.539 126.539 126.428 0.111 RESID 97 (F): HA 4.453 4.453 4.682 -0.229 RESID 97 (F): C 176.075 176.075 175.565 0.510 RESID 97 (F): CA 58.207 58.207 56.745 1.462 RESID 97 (F): CB 39.908 39.908 41.565 -1.657 RESID 97 (F): H 8.933 8.933 8.544 0.389 RESID 98 (K): N 123.417 123.417 118.411 5.006 RESID 98 (K): HA 4.393 4.393 4.430 -0.037 RESID 98 (K): C 175.939 175.939 175.893 0.046 RESID 98 (K): CA 56.783 56.783 56.100 0.683 RESID 98 (K): CB 32.984 32.984 33.878 -0.894 RESID 98 (K): H 8.604 8.604 8.459 0.145 RESID 99 (R): N 118.424 118.424 119.374 -0.950 RESID 99 (R): HA 5.020 5.020 4.593 0.427 RESID 99 (R): C 174.332 174.332 173.651 0.681 RESID 99 (R): CA 52.601 52.601 53.484 -0.883 RESID 99 (R): CB 31.600 31.600 32.096 -0.496 RESID 99 (R): H 7.801 7.801 8.011 -0.210 RESID 100 (P): HA 4.383 4.383 4.447 -0.064 RESID 100 (P): C 175.190 175.190 176.648 -1.458 RESID 100 (P): CA 62.568 62.568 62.593 -0.025 RESID 100 (P): CB 32.588 32.588 32.337 0.251 RESID 101 (G): N 108.626 108.626 107.698 0.928 RESID 101 (G): C 171.375 171.375 172.080 -0.705 RESID 101 (G): CA 44.103 44.103 44.896 -0.793 RESID 101 (G): H 8.685 8.685 7.661 1.024 RESID 102 (E): N 119.327 119.327 123.340 -4.013 RESID 102 (E): HA 5.151 5.151 4.573 0.578 RESID 102 (E): C 176.066 176.066 175.199 0.867 RESID 102 (E): CA 55.404 55.404 55.099 0.305 RESID 102 (E): CB 31.204 31.204 31.183 0.021 RESID 102 (E): H 8.144 8.144 8.350 -0.206 RESID 103 (Y): N 125.807 125.807 120.464 5.343 RESID 103 (Y): HA 4.646 4.646 4.882 -0.236 RESID 103 (Y): C 174.711 174.711 173.719 0.992 RESID 103 (Y): CA 56.338 56.338 56.429 -0.091 RESID 103 (Y): CB 40.189 40.189 40.690 -0.501 RESID 103 (Y): H 9.687 9.687 8.740 0.947 RESID 104 (R): N 124.463 124.463 121.788 2.675 RESID 104 (R): HA 4.627 4.627 5.008 -0.381 RESID 104 (R): C 174.570 174.570 174.697 -0.127 RESID 104 (R): CA 56.765 56.765 55.401 1.364 RESID 104 (R): CB 31.698 31.698 30.921 0.777 RESID 104 (R): H 8.902 8.902 8.627 0.275 RESID 105 (I): N 124.589 124.589 121.817 2.772 RESID 105 (I): HA 4.369 4.369 4.416 -0.047 RESID 105 (I): C 175.576 175.576 173.304 2.272 RESID 105 (I): CA 59.935 59.935 61.693 -1.758 RESID 105 (I): CB 39.811 39.811 41.161 -1.350 RESID 105 (I): H 8.289 8.289 7.894 0.395 RESID 106 (I): N 121.777 121.777 126.228 -4.451 RESID 106 (I): HA 5.038 5.038 5.024 0.014 RESID 106 (I): CA 59.223 59.223 59.812 -0.589 RESID 106 (I): CB 42.475 42.475 39.867 2.608 RESID 106 (I): H 8.765 8.765 8.634 0.131 RESID 109 (Q): HA 4.122 4.122 3.948 0.174 RESID 109 (Q): C 175.724 175.724 175.258 0.466 RESID 109 (Q): CA 56.472 56.472 58.782 -2.310 RESID 109 (Q): CB 29.128 29.128 26.958 2.170 RESID 110 (Y): N 120.856 120.856 119.955 0.901 RESID 110 (Y): HA 4.489 4.489 4.678 -0.189 RESID 110 (Y): CA 57.985 57.985 58.637 -0.652 RESID 110 (Y): CB 37.927 37.927 38.931 -1.004 RESID 110 (Y): H 8.191 8.191 8.433 -0.242 RESID 111 (C): N 120.561 120.561 119.791 0.770 RESID 111 (C): HA 4.383 4.383 4.023 0.360 RESID 111 (C): C 174.692 174.692 175.195 -0.503 RESID 111 (C): CA 58.617 58.617 60.457 -1.840 RESID 111 (C): CB 27.976 27.976 28.614 -0.638 RESID 111 (C): H 8.166 8.166 8.309 -0.143 RESID 112 (G): N 111.467 111.467 108.714 2.753 RESID 112 (G): C 173.900 173.900 173.803 0.097 RESID 112 (G): CA 45.145 45.145 44.368 0.777 RESID 112 (G): H 8.239 8.239 7.666 0.573 RESID 113 (L): N 122.150 122.150 120.019 2.131 RESID 113 (L): HA 4.324 4.324 4.004 0.320 RESID 113 (L): C 178.068 178.068 176.553 1.515 RESID 113 (L): CA 55.718 55.718 55.313 0.405 RESID 113 (L): CB 42.079 42.079 40.946 1.133 RESID 113 (L): H 8.179 8.179 7.615 0.564 RESID 114 (G): N 109.278 109.278 111.717 -2.439 RESID 114 (G): C 174.142 174.142 174.376 -0.234 RESID 114 (G): CA 45.349 45.349 44.629 0.720 RESID 114 (G): H 8.393 8.393 8.773 -0.380 RESID 117 (N): N 120.387 120.387 118.069 2.318 RESID 117 (N): HA 4.678 4.678 4.347 0.331 RESID 117 (N): C 174.422 174.422 174.298 0.124 RESID 117 (N): CA 53.179 53.179 53.411 -0.232 RESID 117 (N): CB 39.015 39.015 38.508 0.507 RESID 117 (N): H 8.522 8.522 8.457 0.065 RESID 118 (M): N 120.526 120.526 120.309 0.217 RESID 118 (M): C 173.321 173.321 175.162 -1.841 RESID 118 (M): CA 55.360 55.360 55.580 -0.220 RESID 118 (M): CB 34.467 34.467 33.998 0.469 RESID 118 (M): H 7.981 7.981 7.939 0.042 RESID 119 (F): N 119.704 119.704 118.978 0.726 RESID 119 (F): HA 5.822 5.822 4.656 1.166 RESID 119 (F): C 174.894 174.894 176.355 -1.461 RESID 119 (F): CA 56.116 56.116 56.997 -0.881 RESID 119 (F): CB 42.377 42.377 39.254 3.123 RESID 119 (F): H 8.068 8.068 8.231 -0.163 RESID 120 (G): N 109.869 109.869 112.848 -2.979 RESID 120 (G): C 172.817 172.817 174.164 -1.347 RESID 120 (G): CA 44.281 44.281 44.850 -0.569 RESID 120 (G): H 8.984 8.984 8.953 0.031 RESID 121 (T): N 115.820 115.820 123.118 -7.298 RESID 121 (T): HA 5.068 5.068 4.161 0.907 RESID 121 (T): C 173.062 173.062 173.584 -0.522 RESID 121 (T): CA 62.745 62.745 64.685 -1.940 RESID 121 (T): CB 72.533 72.533 69.352 3.181 RESID 121 (T): H 8.123 8.123 8.061 0.062 RESID 122 (I): N 127.420 127.420 127.913 -0.493 RESID 122 (I): HA 4.835 4.835 4.189 0.646 RESID 122 (I): C 174.260 174.260 173.214 1.046 RESID 122 (I): CA 60.076 60.076 60.145 -0.069 RESID 122 (I): CB 40.399 40.399 42.782 -2.383 RESID 122 (I): H 9.152 9.152 8.756 0.396 RESID 123 (V): N 130.032 130.032 120.305 9.727 RESID 123 (V): HA 4.379 4.379 4.489 -0.110 RESID 123 (V): C 174.012 174.012 173.463 0.549 RESID 123 (V): CA 61.811 61.811 59.151 2.660 RESID 123 (V): CB 33.280 33.280 35.192 -1.912 RESID 123 (V): H 9.601 9.601 7.922 1.679 RESID 124 (V): N 128.765 128.765 124.386 4.379 RESID 124 (V): HA 4.699 4.699 4.478 0.221 RESID 124 (V): C 177.239 177.239 175.843 1.396 RESID 124 (V): CA 60.565 60.565 59.763 0.802 RESID 124 (V): CB 31.303 31.303 32.647 -1.343 RESID 124 (V): H 9.056 9.056 7.802 1.254 RESID 125 (K): N 129.953 129.953 127.801 2.152 RESID 125 (K): HA 4.341 4.341 4.591 -0.250 RESID 125 (K): C 175.317 175.317 176.081 -0.764 RESID 125 (K): CA 55.449 55.449 53.695 1.754 RESID 125 (K): CB 33.577 33.577 32.977 0.600 RESID 125 (K): H 8.854 8.854 8.627 0.227 N HA C CA CB H RESID 3 (I): 4.580 -0.274 0.202 -0.832 0.256 -0.395 RESID 4 (P): ----- -0.131 0.433 0.600 -0.594 ----- RESID 5 (A): 3.519 -0.340 2.182 0.594 -0.648 0.016 RESID 6 (G): -0.141 ----- 0.027 -0.777 ----- -0.244 RESID 7 (K): -1.082 -0.498 0.488 0.881 -0.532 -0.316 RESID 8 (L): 4.325 0.418 1.342 -0.333 0.956 -0.421 RESID 9 (E): 5.369 -0.267 -0.306 1.126 -2.137 0.075 RESID 10 (R): -1.717 0.486 0.090 -0.799 0.888 -0.500 RESID 11 (V): 1.021 -0.218 -0.899 -0.098 -0.161 0.196 RESID 12 (D): 6.141 -0.107 ----- -1.045 -2.436 0.144 RESID 13 (P): ----- ----- -0.097 0.630 -0.303 ----- RESID 14 (T): -5.682 0.241 1.172 -1.527 0.684 0.335 RESID 15 (T): 0.843 0.229 2.294 0.589 0.575 -0.451 RESID 16 (V): -0.642 0.449 0.457 -1.006 -0.432 -0.248 RESID 17 (R): 0.202 -0.184 -2.517 -0.537 -0.159 0.032 RESID 18 (Q): -1.250 0.125 -0.220 -0.511 1.558 -0.367 RESID 19 (E): 0.437 0.132 0.036 -0.538 0.461 -0.032 RESID 20 (G): 2.077 ----- 1.701 -0.231 ----- 0.747 RESID 21 (P): ----- -0.586 -0.134 0.194 -1.206 ----- RESID 22 (W): 1.414 -0.376 -1.724 2.590 0.369 0.582 RESID 23 (A): -1.217 -0.650 -0.849 1.447 -0.987 0.107 RESID 24 (D): -3.030 0.081 0.864 -2.074 -0.852 0.172 RESID 25 (P): ----- -0.070 0.048 -0.125 -0.202 ----- RESID 26 (A): 1.229 0.073 1.429 1.157 -0.043 -0.222 RESID 27 (Q): 1.124 0.242 -0.606 -0.933 -0.234 0.280 RESID 28 (A): -1.434 -0.019 -1.539 1.614 1.547 -0.389 RESID 29 (V): -4.461 0.703 0.273 -2.090 -0.171 -0.300 RESID 30 (V): 7.822 -0.238 0.569 0.635 -0.156 0.997 RESID 31 (Q): 0.236 -0.122 0.862 0.467 -1.584 0.359 RESID 32 (T): -1.648 -0.221 0.030 0.423 -1.059 0.041 RESID 33 (G): 1.118 ----- -1.841 1.641 ----- 0.630 RESID 34 (P): ----- ----- 0.179 0.467 -0.849 ----- RESID 35 (N): 4.146 0.207 0.193 -0.658 0.283 0.380 RESID 36 (Q): 2.117 0.681 -0.458 0.321 3.323 -0.493 RESID 37 (Y): 1.000 0.302 -1.333 -0.008 0.820 0.614 RESID 38 (T): 0.728 0.618 -1.334 -1.015 0.946 0.598 RESID 39 (V): 2.745 0.550 1.038 0.782 1.050 0.936 RESID 40 (Y): 4.275 -0.218 -1.178 1.851 -1.418 0.931 RESID 41 (V): 3.681 0.729 0.973 -0.382 1.049 -0.092 RESID 42 (L): -0.281 0.304 0.134 -0.995 0.892 1.001 RESID 43 (A): 2.014 0.372 -1.906 -1.687 -0.650 0.747 RESID 44 (F): -0.137 0.271 -1.933 -1.685 1.588 0.594 RESID 45 (A): 0.184 -0.917 0.011 -6.276 -2.992 0.959 RESID 46 (F): 7.141 0.687 -1.943 3.402 2.922 -0.515 RESID 47 (G): 1.575 ----- -5.147 0.280 ----- 0.092 RESID 48 (Y): -3.272 0.499 1.331 -1.179 -0.093 -0.313 RESID 49 (Q): 2.389 0.136 ----- -1.815 4.474 0.846 RESID 50 (P): ----- 0.082 -1.704 0.074 2.190 ----- RESID 51 (N): -1.429 0.035 ----- -0.436 1.953 -0.159 RESID 52 (P): ----- 0.830 0.748 0.670 4.478 ----- RESID 53 (I): -2.649 -0.316 -0.523 0.929 -1.535 0.121 RESID 54 (E): 2.570 0.536 1.037 0.497 -2.902 -0.090 RESID 55 (V): -5.185 0.034 -0.481 -2.023 -0.568 0.284 RESID 56 (P): ----- -0.135 0.521 -0.730 0.400 ----- RESID 57 (Q): -2.816 -0.187 -0.071 0.655 -0.885 0.271 RESID 58 (G): 3.148 ----- -0.678 1.488 ----- 0.321 RESID 59 (A): 0.453 0.028 1.596 -0.158 -1.123 -0.296 RESID 60 (E): 4.432 -0.075 -1.566 0.187 -0.444 0.127 RESID 61 (I): 8.772 0.432 -0.038 -0.874 -3.152 0.772 RESID 62 (V): 4.385 -0.500 0.249 0.367 0.106 1.028 RESID 63 (F): -2.890 -0.091 -0.589 -0.357 -1.106 0.976 RESID 64 (K): 1.772 -0.083 0.213 -1.192 -0.765 -0.115 RESID 65 (I): -0.215 0.653 0.112 -1.059 1.292 1.107 RESID 66 (T): -0.085 0.078 -1.304 -0.469 0.656 0.133 RESID 67 (S): -5.932 1.302 1.878 -3.982 0.939 -0.970 RESID 68 (P): ----- 0.570 -1.342 -2.030 0.532 ----- RESID 69 (D): 3.227 -0.133 -0.547 1.201 -0.307 0.480 RESID 70 (V): 3.058 0.150 0.612 -1.611 0.129 3.000 RESID 71 (I): -1.272 0.208 ----- 1.760 0.707 -0.494 RESID 73 (G): ----- ----- 0.093 -0.226 ----- ----- RESID 74 (F): 5.577 -0.753 -2.352 4.025 -0.241 1.850 RESID 75 (H): 6.028 0.538 -1.056 -1.809 -2.905 -0.354 RESID 76 (V): 2.763 0.252 0.716 0.526 -4.727 -1.838 RESID 77 (E): 9.172 -0.254 -1.032 1.145 0.058 0.553 RESID 78 (G): 2.332 ----- -0.050 -0.858 ----- -0.745 RESID 79 (T): -7.315 0.365 0.011 -0.475 1.990 0.153 RESID 80 (N): -6.383 0.278 1.288 -1.019 0.865 -0.939 RESID 81 (I): -1.334 -0.196 2.378 0.659 -0.153 0.553 RESID 82 (N): 3.589 0.203 -1.102 2.484 0.729 0.431 RESID 83 (V): 1.080 0.212 -0.391 -0.991 3.144 0.192 RESID 84 (E): 1.517 -0.028 -0.077 -0.093 -0.238 0.269 RESID 85 (V): 3.083 -0.369 -2.290 0.898 -2.167 0.601 RESID 86 (L): 6.983 0.151 ----- -1.088 1.683 0.773 RESID 87 (P): ----- 0.524 0.992 -0.410 -0.785 ----- RESID 88 (G): 3.294 ----- 0.071 -0.012 ----- 0.669 RESID 89 (E): -0.409 0.514 1.362 -0.454 0.260 0.166 RESID 90 (V): 0.173 0.281 0.661 -1.432 1.711 0.743 RESID 91 (S): 3.886 0.174 -1.340 0.875 -0.096 1.305 RESID 92 (T): 1.081 0.371 0.006 0.101 0.349 0.319 RESID 93 (V): -0.082 0.081 -1.498 -0.688 0.602 0.383 RESID 94 (R): -1.717 0.497 0.274 -0.310 2.410 -0.026 RESID 95 (Y): -0.445 -0.465 -1.221 1.587 2.466 1.304 RESID 96 (T): 2.190 0.071 0.005 1.176 -0.068 -1.061 RESID 97 (F): 0.111 -0.229 0.510 1.462 -1.657 0.389 RESID 98 (K): 5.006 -0.037 0.046 0.683 -0.894 0.145 RESID 99 (R): -0.950 0.427 0.681 -0.883 -0.496 -0.210 RESID 100 (P): ----- -0.064 -1.458 -0.025 0.251 ----- RESID 101 (G): 0.928 ----- -0.705 -0.793 ----- 1.024 RESID 102 (E): -4.013 0.578 0.867 0.305 0.021 -0.206 RESID 103 (Y): 5.343 -0.236 0.992 -0.091 -0.501 0.947 RESID 104 (R): 2.675 -0.381 -0.127 1.364 0.777 0.275 RESID 105 (I): 2.772 -0.047 2.272 -1.758 -1.350 0.395 RESID 106 (I): -4.451 0.014 ----- -0.589 2.608 0.131 RESID 109 (Q): ----- 0.174 0.466 -2.310 2.170 ----- RESID 110 (Y): 0.901 -0.189 ----- -0.652 -1.004 -0.242 RESID 111 (C): 0.770 0.360 -0.503 -1.840 -0.638 -0.143 RESID 112 (G): 2.753 ----- 0.097 0.777 ----- 0.573 RESID 113 (L): 2.131 0.320 1.515 0.405 1.133 0.564 RESID 114 (G): -2.439 ----- -0.234 0.720 ----- -0.380 RESID 117 (N): 2.318 0.331 0.124 -0.232 0.507 0.065 RESID 118 (M): 0.217 ----- -1.841 -0.220 0.469 0.042 RESID 119 (F): 0.726 1.166 -1.461 -0.881 3.123 -0.163 RESID 120 (G): -2.979 ----- -1.347 -0.569 ----- 0.031 RESID 121 (T): -7.298 0.907 -0.522 -1.940 3.181 0.062 RESID 122 (I): -0.493 0.646 1.046 -0.069 -2.383 0.396 RESID 123 (V): 9.727 -0.110 0.549 2.660 -1.912 1.679 RESID 124 (V): 4.379 0.221 1.396 0.802 -1.343 1.254 RESID 125 (K): 2.152 -0.250 -0.764 1.754 0.600 0.227 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 126 Average Difference: -1.137 +/- 3.561 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 126 Average Difference: -0.134 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 112 Average Difference: 0.097 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 119 Average Difference: 0.096 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.575 ppm Count: 107 Average Difference: -0.121 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 126 Average Difference: -0.241 +/- 0.687 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 118.051 8.086 RESID 2 (V): HA 4.026 4.026 3.869 0.157 RESID 2 (V): C 176.484 176.484 174.082 2.402 RESID 2 (V): CA 62.568 62.568 63.034 -0.466 RESID 2 (V): CB 32.391 32.391 29.702 2.689 RESID 2 (V): H 8.035 8.035 7.994 0.041 RESID 3 (I): N 124.059 124.059 114.840 9.219 RESID 3 (I): HA 4.495 4.495 4.694 -0.199 RESID 3 (I): C 174.606 174.606 175.232 -0.626 RESID 3 (I): CA 58.385 58.385 58.788 -0.403 RESID 3 (I): CB 38.521 38.521 37.365 1.156 RESID 3 (I): H 7.856 7.856 7.727 0.129 RESID 4 (P): HA 4.373 4.373 4.581 -0.208 RESID 4 (P): C 176.585 176.585 175.663 0.922 RESID 4 (P): CA 63.190 63.190 62.451 0.739 RESID 4 (P): CB 31.964 31.964 32.534 -0.570 RESID 5 (A): N 125.371 125.371 120.245 5.126 RESID 5 (A): HA 4.287 4.287 4.468 -0.181 RESID 5 (A): C 178.454 178.454 176.746 1.708 RESID 5 (A): CA 52.735 52.735 52.017 0.717 RESID 5 (A): CB 19.043 19.043 20.538 -1.495 RESID 5 (A): H 8.458 8.458 8.151 0.307 RESID 6 (G): N 108.626 108.626 110.289 -1.663 RESID 6 (G): C 173.996 173.996 174.132 -0.136 RESID 6 (G): CA 45.171 45.171 44.758 0.413 RESID 6 (G): H 8.378 8.378 8.348 0.030 RESID 7 (K): N 121.320 121.320 122.200 -0.880 RESID 7 (K): HA 4.329 4.329 3.961 0.368 RESID 7 (K): C 176.362 176.362 176.168 0.194 RESID 7 (K): CA 56.116 56.116 56.911 -0.795 RESID 7 (K): CB 32.984 32.984 32.647 0.337 RESID 7 (K): H 7.976 7.976 8.341 -0.365 RESID 8 (L): N 124.548 124.548 118.442 6.106 RESID 8 (L): HA 4.391 4.391 4.088 0.303 RESID 8 (L): C 176.772 176.772 175.688 1.084 RESID 8 (L): CA 55.182 55.182 55.707 -0.525 RESID 8 (L): CB 42.475 42.475 42.300 0.175 RESID 8 (L): H 8.283 8.283 8.650 -0.367 RESID 9 (E): N 124.888 124.888 125.128 -0.240 RESID 9 (E): HA 4.390 4.390 4.621 -0.231 RESID 9 (E): C 174.919 174.919 175.274 -0.355 RESID 9 (E): CA 56.472 56.472 55.392 1.080 RESID 9 (E): CB 30.611 30.611 32.210 -1.599 RESID 9 (E): H 8.679 8.679 8.654 0.025 RESID 10 (R): N 123.557 123.557 126.916 -3.359 RESID 10 (R): HA 4.972 4.972 4.651 0.321 RESID 10 (R): C 175.727 175.727 175.939 -0.212 RESID 10 (R): CA 55.085 55.085 56.159 -1.074 RESID 10 (R): CB 32.545 32.545 31.222 1.323 RESID 10 (R): H 8.248 8.248 8.733 -0.485 RESID 11 (V): N 118.077 118.077 118.749 -0.672 RESID 11 (V): HA 4.380 4.380 4.445 -0.065 RESID 11 (V): C 173.297 173.297 173.827 -0.530 RESID 11 (V): CA 59.586 59.586 59.331 0.255 RESID 11 (V): CB 34.763 34.763 35.567 -0.804 RESID 11 (V): H 8.039 8.039 7.920 0.119 RESID 12 (D): N 123.786 123.786 114.962 8.824 RESID 12 (D): HA 4.951 4.951 4.972 -0.021 RESID 12 (D): CA 50.599 50.599 51.299 -0.700 RESID 12 (D): CB 41.388 41.388 41.456 -0.068 RESID 12 (D): H 8.313 8.313 8.078 0.235 RESID 13 (P): C 177.705 177.705 177.269 0.436 RESID 13 (P): CA 64.739 64.739 63.978 0.761 RESID 13 (P): CB 31.622 31.622 31.851 -0.229 RESID 14 (T): N 109.188 109.188 115.926 -6.738 RESID 14 (T): HA 4.252 4.252 4.064 0.188 RESID 14 (T): C 176.733 176.733 175.695 1.038 RESID 14 (T): CA 63.996 63.996 65.336 -1.340 RESID 14 (T): CB 69.270 69.270 68.766 0.504 RESID 14 (T): H 8.413 8.413 8.185 0.228 RESID 15 (T): N 108.904 108.904 110.462 -1.558 RESID 15 (T): HA 4.733 4.733 4.478 0.255 RESID 15 (T): C 177.174 177.174 174.030 3.144 RESID 15 (T): CA 61.589 61.589 61.794 -0.205 RESID 15 (T): CB 70.654 70.654 69.331 1.323 RESID 15 (T): H 7.413 7.413 7.854 -0.441 RESID 16 (V): N 122.387 122.387 122.816 -0.429 RESID 16 (V): HA 4.198 4.198 4.038 0.160 RESID 16 (V): C 175.683 175.683 175.060 0.623 RESID 16 (V): CA 64.452 64.452 64.533 -0.081 RESID 16 (V): CB 31.501 31.501 31.800 -0.299 RESID 16 (V): H 7.143 7.143 7.288 -0.145 RESID 17 (R): N 115.917 115.917 116.147 -0.230 RESID 17 (R): HA 4.271 4.271 4.243 0.028 RESID 17 (R): C 175.861 175.861 178.190 -2.329 RESID 17 (R): CA 57.050 57.050 58.186 -1.136 RESID 17 (R): CB 30.026 30.026 30.509 -0.483 RESID 17 (R): H 8.227 8.227 8.213 0.014 RESID 18 (Q): N 117.044 117.044 116.180 0.864 RESID 18 (Q): HA 4.399 4.399 4.354 0.045 RESID 18 (Q): C 175.506 175.506 175.463 0.043 RESID 18 (Q): CA 57.139 57.139 56.334 0.805 RESID 18 (Q): CB 30.809 30.809 29.180 1.629 RESID 18 (Q): H 7.765 7.765 8.074 -0.309 RESID 19 (E): N 118.659 118.659 119.414 -0.755 RESID 19 (E): HA 4.559 4.559 4.438 0.121 RESID 19 (E): C 175.081 175.081 174.974 0.107 RESID 19 (E): CA 55.182 55.182 55.704 -0.522 RESID 19 (E): CB 32.391 32.391 32.025 0.366 RESID 19 (E): H 8.070 8.070 7.906 0.164 RESID 20 (G): N 113.694 113.694 112.146 1.548 RESID 20 (G): C 174.150 174.150 172.418 1.732 RESID 20 (G): CA 44.548 44.548 44.706 -0.158 RESID 20 (G): H 8.933 8.933 8.226 0.707 RESID 21 (P): HA 3.673 3.673 4.189 -0.516 RESID 21 (P): C 176.703 176.703 176.487 0.216 RESID 21 (P): CA 64.881 64.881 64.433 0.448 RESID 21 (P): CB 30.037 30.037 31.170 -1.133 RESID 22 (W): N 117.898 117.898 116.236 1.662 RESID 22 (W): HA 4.315 4.315 4.525 -0.210 RESID 22 (W): C 174.965 174.965 177.024 -2.059 RESID 22 (W): CA 60.521 60.521 58.038 2.483 RESID 22 (W): CB 29.271 29.271 28.616 0.655 RESID 22 (W): H 8.759 8.759 8.043 0.716 RESID 23 (A): N 120.887 120.887 121.904 -1.017 RESID 23 (A): HA 3.924 3.924 4.481 -0.557 RESID 23 (A): C 177.520 177.520 178.309 -0.789 RESID 23 (A): CA 54.781 54.781 53.413 1.367 RESID 23 (A): CB 18.548 18.548 19.320 -0.772 RESID 23 (A): H 7.232 7.232 7.043 0.189 RESID 24 (D): N 115.176 115.176 117.597 -2.421 RESID 24 (D): HA 5.186 5.186 5.113 0.073 RESID 24 (D): C 176.860 176.860 175.639 1.221 RESID 24 (D): CA 49.620 49.620 51.214 -1.594 RESID 24 (D): CB 41.487 41.487 42.577 -1.090 RESID 24 (D): H 7.718 7.718 7.505 0.213 RESID 25 (P): HA 4.299 4.299 4.413 -0.114 RESID 25 (P): C 177.445 177.445 177.325 0.120 RESID 25 (P): CA 64.481 64.481 64.766 -0.285 RESID 25 (P): CB 31.896 31.896 32.087 -0.190 RESID 26 (A): N 120.150 120.150 120.751 -0.601 RESID 26 (A): HA 4.305 4.305 4.287 0.018 RESID 26 (A): C 179.061 179.061 178.359 0.702 RESID 26 (A): CA 53.847 53.847 53.775 0.072 RESID 26 (A): CB 18.252 18.252 18.154 0.099 RESID 26 (A): H 8.158 8.158 7.984 0.174 RESID 27 (Q): N 117.617 117.617 116.148 1.469 RESID 27 (Q): HA 4.695 4.695 4.502 0.193 RESID 27 (Q): C 175.309 175.309 176.241 -0.932 RESID 27 (Q): CA 54.258 54.258 54.895 -0.637 RESID 27 (Q): CB 28.732 28.732 28.948 -0.216 RESID 27 (Q): H 7.732 7.732 7.529 0.203 RESID 28 (A): N 122.069 122.069 123.996 -1.927 RESID 28 (A): HA 4.381 4.381 4.225 0.156 RESID 28 (A): C 176.358 176.358 177.731 -1.373 RESID 28 (A): CA 55.582 55.582 54.527 1.055 RESID 28 (A): CB 20.921 20.921 19.092 1.829 RESID 28 (A): H 6.996 6.996 7.422 -0.426 RESID 29 (V): N 114.478 114.478 117.661 -3.183 RESID 29 (V): HA 4.707 4.707 4.449 0.258 RESID 29 (V): C 176.252 176.252 176.154 0.098 RESID 29 (V): CA 61.989 61.989 62.462 -0.474 RESID 29 (V): CB 31.600 31.600 30.647 0.953 RESID 29 (V): H 7.868 7.868 8.067 -0.199 RESID 30 (V): N 129.718 129.718 120.963 8.755 RESID 30 (V): HA 4.387 4.387 4.628 -0.241 RESID 30 (V): C 175.107 175.107 174.949 0.158 RESID 30 (V): CA 60.743 60.743 59.973 0.770 RESID 30 (V): CB 35.258 35.258 35.626 -0.368 RESID 30 (V): H 9.556 9.556 7.891 1.665 RESID 31 (Q): N 129.372 129.372 125.811 3.561 RESID 31 (Q): HA 4.141 4.141 4.404 -0.263 RESID 31 (Q): C 176.413 176.413 175.552 0.861 RESID 31 (Q): CA 57.050 57.050 56.485 0.565 RESID 31 (Q): CB 27.051 27.051 28.601 -1.550 RESID 31 (Q): H 9.153 9.153 8.738 0.415 RESID 32 (T): N 119.775 119.775 119.191 0.584 RESID 32 (T): HA 4.392 4.392 4.449 -0.057 RESID 32 (T): C 174.102 174.102 173.981 0.121 RESID 32 (T): CA 61.678 61.678 61.390 0.288 RESID 32 (T): CB 68.775 68.775 69.968 -1.193 RESID 32 (T): H 8.266 8.266 8.271 -0.005 RESID 33 (G): N 111.761 111.761 109.586 2.175 RESID 33 (G): C 170.586 170.586 171.575 -0.989 RESID 33 (G): CA 45.082 45.082 42.872 2.210 RESID 33 (G): H 7.997 7.997 7.451 0.546 RESID 34 (P): C 176.674 176.674 176.669 0.005 RESID 34 (P): CA 64.881 64.881 63.243 1.637 RESID 34 (P): CB 31.361 31.361 31.593 -0.232 RESID 35 (N): N 117.681 117.681 119.795 -2.114 RESID 35 (N): HA 4.854 4.854 4.181 0.673 RESID 35 (N): C 173.262 173.262 173.202 0.060 RESID 35 (N): CA 52.123 52.123 53.931 -1.808 RESID 35 (N): CB 39.756 39.756 38.129 1.627 RESID 35 (N): H 8.649 8.649 8.543 0.106 RESID 36 (Q): N 119.276 119.276 113.966 5.310 RESID 36 (Q): HA 5.567 5.567 5.020 0.547 RESID 36 (Q): C 173.292 173.292 173.079 0.213 RESID 36 (Q): CA 54.603 54.603 54.014 0.590 RESID 36 (Q): CB 33.874 33.874 33.093 0.781 RESID 36 (Q): H 6.953 6.953 7.072 -0.119 RESID 37 (Y): N 125.339 125.339 118.247 7.092 RESID 37 (Y): HA 5.064 5.064 5.138 -0.074 RESID 37 (Y): C 174.321 174.321 175.432 -1.111 RESID 37 (Y): CA 56.472 56.472 56.213 0.259 RESID 37 (Y): CB 40.696 40.696 42.149 -1.453 RESID 37 (Y): H 8.898 8.898 8.287 0.611 RESID 38 (T): N 121.935 121.935 119.861 2.074 RESID 38 (T): HA 5.098 5.098 4.521 0.577 RESID 38 (T): C 172.253 172.253 173.515 -1.262 RESID 38 (T): CA 61.589 61.589 62.848 -1.259 RESID 38 (T): CB 69.764 69.764 68.823 0.941 RESID 38 (T): H 9.592 9.592 8.825 0.767 RESID 39 (V): N 126.189 126.189 128.781 -2.592 RESID 39 (V): HA 5.101 5.101 3.923 1.178 RESID 39 (V): C 174.612 174.612 174.326 0.286 RESID 39 (V): CA 59.631 59.631 61.151 -1.520 RESID 39 (V): CB 34.071 34.071 31.199 2.872 RESID 39 (V): H 8.710 8.710 7.988 0.722 RESID 40 (Y): N 130.243 130.243 128.104 2.139 RESID 40 (Y): HA 4.641 4.641 5.101 -0.460 RESID 40 (Y): C 174.840 174.840 176.508 -1.668 RESID 40 (Y): CA 58.652 58.652 57.902 0.750 RESID 40 (Y): CB 36.840 36.840 39.007 -2.167 RESID 40 (Y): H 9.139 9.139 7.787 1.352 RESID 41 (V): N 124.415 124.415 125.526 -1.111 RESID 41 (V): HA 5.340 5.340 4.489 0.851 RESID 41 (V): C 175.680 175.680 174.410 1.270 RESID 41 (V): CA 60.254 60.254 61.370 -1.116 RESID 41 (V): CB 34.862 34.862 33.739 1.123 RESID 41 (V): H 8.686 8.686 9.345 -0.659 RESID 42 (L): N 129.148 129.148 130.208 -1.060 RESID 42 (L): HA 5.146 5.146 4.776 0.370 RESID 42 (L): C 175.161 175.161 175.387 -0.226 RESID 42 (L): CA 52.779 52.779 53.656 -0.877 RESID 42 (L): CB 45.639 45.639 43.779 1.861 RESID 42 (L): H 9.694 9.694 8.843 0.851 RESID 43 (A): N 130.434 130.434 129.150 1.284 RESID 43 (A): HA 4.722 4.722 4.665 0.057 RESID 43 (A): C 173.292 173.292 175.237 -1.945 RESID 43 (A): CA 50.154 50.154 51.951 -1.797 RESID 43 (A): CB 20.130 20.130 21.817 -1.687 RESID 43 (A): H 8.679 8.679 8.111 0.568 RESID 44 (F): N 118.472 118.472 118.316 0.156 RESID 44 (F): HA 5.209 5.209 4.793 0.416 RESID 44 (F): C 172.698 172.698 173.758 -1.060 RESID 44 (F): CA 54.125 54.125 56.447 -2.322 RESID 44 (F): CB 42.673 42.673 41.583 1.090 RESID 44 (F): H 7.756 7.756 7.614 0.142 RESID 45 (A): N 122.901 122.901 122.438 0.463 RESID 45 (A): HA 3.413 3.413 4.279 -0.866 RESID 45 (A): C 177.267 177.267 176.996 0.271 RESID 45 (A): CA 46.283 46.283 52.322 -6.040 RESID 45 (A): CB 15.780 15.780 18.888 -3.108 RESID 45 (A): H 9.739 9.739 8.694 1.045 RESID 46 (F): N 128.515 128.515 120.133 8.382 RESID 46 (F): HA 5.220 5.220 4.703 0.517 RESID 46 (F): C 173.387 173.387 175.531 -2.144 RESID 46 (F): CA 60.031 60.031 56.912 3.119 RESID 46 (F): CB 40.399 40.399 38.554 1.845 RESID 46 (F): H 7.994 7.994 8.451 -0.457 RESID 47 (G): N 113.741 113.741 109.567 4.174 RESID 47 (G): C 167.774 167.774 172.207 -4.433 RESID 47 (G): CA 45.235 45.235 44.853 0.382 RESID 47 (G): H 7.796 7.796 7.498 0.298 RESID 48 (Y): N 119.637 119.637 117.340 2.297 RESID 48 (Y): HA 5.338 5.338 4.678 0.660 RESID 48 (Y): C 175.042 175.042 173.366 1.676 RESID 48 (Y): CA 56.294 56.294 56.547 -0.253 RESID 48 (Y): CB 41.962 41.962 39.927 2.035 RESID 48 (Y): H 8.370 8.370 8.033 0.337 RESID 49 (Q): N 121.776 121.776 120.273 1.503 RESID 49 (Q): HA 4.817 4.817 4.717 0.100 RESID 49 (Q): CA 52.334 52.334 54.111 -1.777 RESID 49 (Q): CB 33.874 33.874 31.235 2.639 RESID 49 (Q): H 9.163 9.163 8.340 0.823 RESID 50 (P): HA 4.742 4.742 4.608 0.134 RESID 50 (P): C 174.271 174.271 175.753 -1.482 RESID 50 (P): CA 62.790 62.790 62.902 -0.112 RESID 50 (P): CB 34.665 34.665 32.405 2.260 RESID 51 (N): N 113.755 113.755 117.522 -3.767 RESID 51 (N): HA 5.080 5.080 5.058 0.022 RESID 51 (N): CA 50.999 50.999 51.388 -0.389 RESID 51 (N): CB 40.696 40.696 38.881 1.815 RESID 51 (N): H 8.229 8.229 8.408 -0.179 RESID 52 (P): HA 5.271 5.271 4.471 0.800 RESID 52 (P): C 176.525 176.525 175.225 1.300 RESID 52 (P): CA 63.591 63.591 62.922 0.669 RESID 52 (P): CB 34.907 34.907 31.847 3.060 RESID 53 (I): N 120.452 120.452 123.488 -3.036 RESID 53 (I): HA 4.066 4.066 4.421 -0.355 RESID 53 (I): C 174.236 174.236 174.596 -0.360 RESID 53 (I): CA 61.500 61.500 59.091 2.409 RESID 53 (I): CB 39.905 39.905 40.872 -0.967 RESID 53 (I): H 8.321 8.321 8.020 0.301 RESID 54 (E): N 129.279 129.279 123.008 6.271 RESID 54 (E): HA 5.467 5.467 4.668 0.799 RESID 54 (E): C 175.598 175.598 174.323 1.275 RESID 54 (E): CA 55.004 55.004 55.483 -0.479 RESID 54 (E): CB 30.907 30.907 32.593 -1.686 RESID 54 (E): H 8.458 8.458 8.296 0.162 RESID 55 (V): N 115.767 115.767 124.227 -8.460 RESID 55 (V): HA 4.656 4.656 4.646 0.010 RESID 55 (V): C 172.453 172.453 173.232 -0.779 RESID 55 (V): CA 56.739 56.739 58.146 -1.407 RESID 55 (V): CB 33.972 33.972 34.858 -0.887 RESID 55 (V): H 8.492 8.492 8.967 -0.475 RESID 56 (P): HA 4.667 4.667 4.840 -0.173 RESID 56 (P): C 177.445 177.445 176.949 0.496 RESID 56 (P): CA 61.678 61.678 62.338 -0.660 RESID 56 (P): CB 31.995 31.995 31.704 0.291 RESID 57 (Q): N 122.020 122.020 125.312 -3.292 RESID 57 (Q): HA 3.890 3.890 4.133 -0.243 RESID 57 (Q): C 176.735 176.735 176.613 0.122 RESID 57 (Q): CA 56.872 56.872 57.147 -0.275 RESID 57 (Q): CB 27.842 27.842 28.749 -0.907 RESID 57 (Q): H 8.466 8.466 8.100 0.366 RESID 58 (G): N 112.805 112.805 110.897 1.908 RESID 58 (G): C 172.686 172.686 173.557 -0.871 RESID 58 (G): CA 46.372 46.372 45.084 1.288 RESID 58 (G): H 8.713 8.713 8.454 0.259 RESID 59 (A): N 122.839 122.839 124.012 -1.173 RESID 59 (A): HA 4.551 4.551 4.772 -0.221 RESID 59 (A): C 176.659 176.659 176.012 0.647 RESID 59 (A): CA 50.732 50.732 50.861 -0.129 RESID 59 (A): CB 20.724 20.724 21.464 -0.740 RESID 59 (A): H 6.982 6.982 7.395 -0.413 RESID 60 (E): N 123.390 123.390 119.044 4.346 RESID 60 (E): HA 4.307 4.307 4.260 0.047 RESID 60 (E): C 173.876 173.876 175.867 -1.991 RESID 60 (E): CA 56.828 56.828 56.918 -0.090 RESID 60 (E): CB 30.314 30.314 30.755 -0.441 RESID 60 (E): H 8.260 8.260 8.565 -0.305 RESID 61 (I): N 130.883 130.883 122.534 8.349 RESID 61 (I): HA 4.822 4.822 4.552 0.270 RESID 61 (I): C 175.267 175.267 175.216 0.051 RESID 61 (I): CA 57.423 57.423 59.192 -1.769 RESID 61 (I): CB 35.752 35.752 39.601 -3.849 RESID 61 (I): H 9.103 9.103 8.417 0.686 RESID 62 (V): N 127.879 127.879 121.854 6.025 RESID 62 (V): HA 4.348 4.348 5.086 -0.738 RESID 62 (V): C 175.598 175.598 175.745 -0.147 RESID 62 (V): CA 60.743 60.743 59.873 0.870 RESID 62 (V): CB 31.204 31.204 31.577 -0.373 RESID 62 (V): H 8.992 8.992 8.257 0.735 RESID 63 (F): N 125.354 125.354 128.505 -3.151 RESID 63 (F): HA 4.993 4.993 4.715 0.278 RESID 63 (F): C 175.507 175.507 175.824 -0.317 RESID 63 (F): CA 57.807 57.807 59.274 -1.467 RESID 63 (F): CB 39.608 39.608 39.983 -0.376 RESID 63 (F): H 9.521 9.521 8.894 0.627 RESID 64 (K): N 123.471 123.471 123.286 0.185 RESID 64 (K): HA 5.093 5.093 5.166 -0.073 RESID 64 (K): C 175.877 175.877 175.505 0.372 RESID 64 (K): CA 54.381 54.381 55.690 -1.309 RESID 64 (K): CB 33.069 33.069 34.300 -1.231 RESID 64 (K): H 8.977 8.977 9.320 -0.343 RESID 65 (I): N 125.792 125.792 125.893 -0.101 RESID 65 (I): HA 5.803 5.803 5.276 0.527 RESID 65 (I): C 175.724 175.724 175.042 0.682 RESID 65 (I): CA 59.764 59.764 60.051 -0.287 RESID 65 (I): CB 41.388 41.388 40.954 0.434 RESID 65 (I): H 9.390 9.390 8.400 0.990 RESID 66 (T): N 119.455 119.455 116.615 2.840 RESID 66 (T): HA 4.583 4.583 4.329 0.254 RESID 66 (T): C 170.978 170.978 172.231 -1.253 RESID 66 (T): CA 61.233 61.233 61.152 0.081 RESID 66 (T): CB 70.456 70.456 69.342 1.114 RESID 66 (T): H 8.176 8.176 7.834 0.342 RESID 67 (S): N 115.523 115.523 120.890 -5.367 RESID 67 (S): HA 6.316 6.316 5.053 1.263 RESID 67 (S): C 174.516 174.516 172.596 1.920 RESID 67 (S): CA 51.222 51.222 55.659 -4.437 RESID 67 (S): CB 66.501 66.501 65.628 0.873 RESID 67 (S): H 7.190 7.190 8.469 -1.279 RESID 68 (P): HA 4.828 4.828 4.293 0.535 RESID 68 (P): C 174.360 174.360 175.895 -1.535 RESID 68 (P): CA 62.568 62.568 64.785 -2.217 RESID 68 (P): CB 32.489 32.489 31.925 0.563 RESID 69 (D): N 120.505 120.505 117.352 3.153 RESID 69 (D): HA 4.748 4.748 4.861 -0.113 RESID 69 (D): C 173.775 173.775 174.342 -0.567 RESID 69 (D): CA 55.449 55.449 54.493 0.956 RESID 69 (D): CB 41.981 41.981 40.781 1.200 RESID 69 (D): H 8.594 8.594 8.306 0.288 RESID 70 (V): N 120.074 120.074 114.838 5.236 RESID 70 (V): HA 4.574 4.574 4.310 0.264 RESID 70 (V): C 174.866 174.866 174.114 0.752 RESID 70 (V): CA 59.231 59.231 59.893 -0.662 RESID 70 (V): CB 35.060 35.060 35.057 0.003 RESID 70 (V): H 10.855 10.855 7.854 3.001 RESID 71 (I): N 121.272 121.272 122.856 -1.584 RESID 71 (I): HA 4.438 4.438 3.996 0.442 RESID 71 (I): CA 62.434 62.434 61.034 1.400 RESID 71 (I): CB 38.521 38.521 37.816 0.705 RESID 71 (I): H 7.670 7.670 8.147 -0.477 RESID 73 (G): C 172.580 172.580 172.612 -0.032 RESID 73 (G): CA 44.414 44.414 45.112 -0.698 RESID 74 (F): N 123.714 123.714 119.803 3.911 RESID 74 (F): HA 4.285 4.285 4.882 -0.597 RESID 74 (F): C 171.502 171.502 173.904 -2.402 RESID 74 (F): CA 58.697 58.697 55.437 3.260 RESID 74 (F): CB 40.795 40.795 41.337 -0.542 RESID 74 (F): H 8.712 8.712 7.157 1.555 RESID 75 (H): N 124.835 124.835 122.638 2.197 RESID 75 (H): HA 5.458 5.458 4.797 0.661 RESID 75 (H): C 172.817 172.817 173.550 -0.733 RESID 75 (H): CA 52.423 52.423 55.285 -2.862 RESID 75 (H): CB 29.523 29.523 31.311 -1.788 RESID 75 (H): H 7.786 7.786 8.620 -0.834 RESID 76 (V): N 124.569 124.569 125.998 -1.429 RESID 76 (V): HA 4.293 4.293 4.288 0.005 RESID 76 (V): C 175.843 175.843 175.667 0.176 RESID 76 (V): CA 60.699 60.699 59.834 0.865 RESID 76 (V): CB 30.368 30.368 34.297 -3.929 RESID 76 (V): H 6.558 6.558 8.327 -1.769 RESID 77 (E): N 132.091 132.091 127.054 5.037 RESID 77 (E): HA 3.889 3.889 4.156 -0.267 RESID 77 (E): C 176.941 176.941 177.340 -0.399 RESID 77 (E): CA 58.697 58.697 57.396 1.301 RESID 77 (E): CB 30.215 30.215 29.670 0.545 RESID 77 (E): H 8.977 8.977 8.457 0.520 RESID 78 (G): N 111.143 111.143 107.880 3.263 RESID 78 (G): C 174.152 174.152 174.100 0.052 RESID 78 (G): CA 45.260 45.260 45.618 -0.358 RESID 78 (G): H 8.052 8.052 8.886 -0.834 RESID 79 (T): N 109.705 109.705 116.411 -6.706 RESID 79 (T): HA 4.949 4.949 4.543 0.406 RESID 79 (T): C 173.397 173.397 173.110 0.287 RESID 79 (T): CA 60.076 60.076 60.635 -0.559 RESID 79 (T): CB 72.829 72.829 71.283 1.546 RESID 79 (T): H 7.810 7.810 7.587 0.223 RESID 80 (N): N 116.427 116.427 121.987 -5.560 RESID 80 (N): HA 4.920 4.920 4.825 0.095 RESID 80 (N): C 175.665 175.665 174.273 1.392 RESID 80 (N): CA 52.023 52.023 53.160 -1.137 RESID 80 (N): CB 37.532 37.532 37.301 0.231 RESID 80 (N): H 7.856 7.856 8.829 -0.973 RESID 81 (I): N 121.552 121.552 122.016 -0.464 RESID 81 (I): HA 3.797 3.797 3.763 0.034 RESID 81 (I): C 176.564 176.564 174.131 2.433 RESID 81 (I): CA 62.523 62.523 61.271 1.252 RESID 81 (I): CB 38.101 38.101 37.709 0.392 RESID 81 (I): H 8.493 8.493 7.747 0.746 RESID 82 (N): N 131.507 131.507 127.323 4.184 RESID 82 (N): HA 5.151 5.151 4.699 0.452 RESID 82 (N): C 173.025 173.025 173.923 -0.898 RESID 82 (N): CA 54.267 54.267 52.308 1.959 RESID 82 (N): CB 39.806 39.806 39.425 0.381 RESID 82 (N): H 8.911 8.911 8.315 0.596 RESID 83 (V): N 120.866 120.866 119.652 1.214 RESID 83 (V): HA 4.665 4.665 4.347 0.318 RESID 83 (V): C 173.954 173.954 174.051 -0.097 RESID 83 (V): CA 60.120 60.120 61.492 -1.371 RESID 83 (V): CB 35.653 35.653 33.186 2.467 RESID 83 (V): H 8.356 8.356 8.103 0.253 RESID 84 (E): N 125.997 125.997 124.952 1.045 RESID 84 (E): HA 4.587 4.587 4.578 0.009 RESID 84 (E): C 174.600 174.600 174.904 -0.304 RESID 84 (E): CA 56.027 56.027 55.976 0.051 RESID 84 (E): CB 30.809 30.809 31.790 -0.981 RESID 84 (E): H 8.534 8.534 8.463 0.071 RESID 85 (V): N 125.888 125.888 123.974 1.914 RESID 85 (V): HA 4.049 4.049 4.333 -0.284 RESID 85 (V): C 173.256 173.256 173.885 -0.629 RESID 85 (V): CA 61.517 61.517 60.847 0.669 RESID 85 (V): CB 32.786 32.786 34.572 -1.786 RESID 85 (V): H 8.782 8.782 8.140 0.642 RESID 86 (L): N 128.745 128.745 127.026 1.719 RESID 86 (L): HA 4.801 4.801 4.410 0.391 RESID 86 (L): CA 51.934 51.934 53.638 -1.704 RESID 86 (L): CB 42.410 42.410 41.187 1.223 RESID 86 (L): H 9.131 9.131 8.383 0.748 RESID 87 (P): HA 4.664 4.664 4.584 0.080 RESID 87 (P): C 178.454 178.454 177.480 0.974 RESID 87 (P): CA 62.612 62.612 62.752 -0.140 RESID 87 (P): CB 31.205 31.205 32.569 -1.364 RESID 88 (G): N 112.804 112.804 108.507 4.297 RESID 88 (G): C 173.451 173.451 173.042 0.409 RESID 88 (G): CA 45.082 45.082 45.144 -0.062 RESID 88 (G): H 9.103 9.103 8.472 0.631 RESID 89 (E): N 118.355 118.355 116.360 1.995 RESID 89 (E): HA 5.100 5.100 4.515 0.585 RESID 89 (E): C 176.719 176.719 174.891 1.828 RESID 89 (E): CA 54.247 54.247 54.483 -0.236 RESID 89 (E): CB 32.863 32.863 32.424 0.439 RESID 89 (E): H 7.764 7.764 7.521 0.243 RESID 90 (V): N 127.142 127.142 123.428 3.714 RESID 90 (V): HA 4.500 4.500 4.665 -0.165 RESID 90 (V): C 176.838 176.838 176.401 0.437 RESID 90 (V): CA 61.856 61.856 62.298 -0.442 RESID 90 (V): CB 33.138 33.138 32.926 0.212 RESID 90 (V): H 8.830 8.830 8.502 0.328 RESID 91 (S): N 127.859 127.859 123.238 4.621 RESID 91 (S): HA 4.924 4.924 4.808 0.116 RESID 91 (S): C 173.015 173.015 173.968 -0.953 RESID 91 (S): CA 58.118 58.118 56.929 1.189 RESID 91 (S): CB 63.931 63.931 64.283 -0.352 RESID 91 (S): H 9.710 9.710 8.451 1.259 RESID 92 (T): N 122.627 122.627 124.412 -1.785 RESID 92 (T): HA 5.682 5.682 4.945 0.737 RESID 92 (T): C 174.480 174.480 174.361 0.119 RESID 92 (T): CA 61.856 61.856 62.681 -0.825 RESID 92 (T): CB 70.160 70.160 69.389 0.771 RESID 92 (T): H 8.864 8.864 8.695 0.169 RESID 93 (V): N 126.698 126.698 128.229 -1.531 RESID 93 (V): HA 4.507 4.507 4.383 0.124 RESID 93 (V): C 173.002 173.002 174.740 -1.738 RESID 93 (V): CA 60.654 60.654 60.898 -0.244 RESID 93 (V): CB 35.653 35.653 33.977 1.676 RESID 93 (V): H 8.806 8.806 8.511 0.295 RESID 94 (R): N 126.396 126.396 127.980 -1.584 RESID 94 (R): HA 5.890 5.890 5.425 0.465 RESID 94 (R): C 175.885 175.885 175.703 0.182 RESID 94 (R): CA 54.381 54.381 54.870 -0.489 RESID 94 (R): CB 32.588 32.588 29.980 2.608 RESID 94 (R): H 8.630 8.630 8.760 -0.130 RESID 95 (Y): N 126.390 126.390 126.992 -0.602 RESID 95 (Y): HA 4.320 4.320 4.712 -0.392 RESID 95 (Y): C 172.683 172.683 173.809 -1.126 RESID 95 (Y): CA 59.586 59.586 58.199 1.387 RESID 95 (Y): CB 44.453 44.453 41.125 3.328 RESID 95 (Y): H 9.623 9.623 8.295 1.328 RESID 96 (T): N 121.396 121.396 121.511 -0.115 RESID 96 (T): HA 4.684 4.684 4.614 0.070 RESID 96 (T): C 172.729 172.729 172.911 -0.182 RESID 96 (T): CA 61.322 61.322 60.829 0.493 RESID 96 (T): CB 70.160 70.160 70.494 -0.334 RESID 96 (T): H 6.742 6.742 7.745 -1.003 RESID 97 (F): N 126.539 126.539 125.715 0.824 RESID 97 (F): HA 4.453 4.453 4.452 0.001 RESID 97 (F): C 176.075 176.075 175.661 0.414 RESID 97 (F): CA 58.207 58.207 57.770 0.437 RESID 97 (F): CB 39.908 39.908 41.215 -1.307 RESID 97 (F): H 8.933 8.933 8.702 0.231 RESID 98 (K): N 123.417 123.417 118.230 5.187 RESID 98 (K): HA 4.393 4.393 4.392 0.001 RESID 98 (K): C 175.939 175.939 175.729 0.210 RESID 98 (K): CA 56.783 56.783 56.512 0.271 RESID 98 (K): CB 32.984 32.984 34.144 -1.159 RESID 98 (K): H 8.604 8.604 8.512 0.092 RESID 99 (R): N 118.424 118.424 119.314 -0.890 RESID 99 (R): HA 5.020 5.020 4.940 0.080 RESID 99 (R): C 174.332 174.332 173.567 0.765 RESID 99 (R): CA 52.601 52.601 53.226 -0.625 RESID 99 (R): CB 31.600 31.600 32.428 -0.828 RESID 99 (R): H 7.801 7.801 7.982 -0.181 RESID 100 (P): HA 4.383 4.383 4.378 0.005 RESID 100 (P): C 175.190 175.190 176.705 -1.515 RESID 100 (P): CA 62.568 62.568 62.594 -0.026 RESID 100 (P): CB 32.588 32.588 32.346 0.242 RESID 101 (G): N 108.626 108.626 107.516 1.110 RESID 101 (G): C 171.375 171.375 172.502 -1.127 RESID 101 (G): CA 44.103 44.103 44.848 -0.745 RESID 101 (G): H 8.685 8.685 7.801 0.884 RESID 102 (E): N 119.327 119.327 123.459 -4.132 RESID 102 (E): HA 5.151 5.151 4.326 0.825 RESID 102 (E): C 176.066 176.066 175.260 0.806 RESID 102 (E): CA 55.404 55.404 55.309 0.095 RESID 102 (E): CB 31.204 31.204 30.306 0.898 RESID 102 (E): H 8.144 8.144 8.379 -0.235 RESID 103 (Y): N 125.807 125.807 121.800 4.007 RESID 103 (Y): HA 4.646 4.646 4.928 -0.282 RESID 103 (Y): C 174.711 174.711 173.576 1.135 RESID 103 (Y): CA 56.338 56.338 57.154 -0.816 RESID 103 (Y): CB 40.189 40.189 40.084 0.105 RESID 103 (Y): H 9.687 9.687 7.786 1.901 RESID 104 (R): N 124.463 124.463 121.729 2.734 RESID 104 (R): HA 4.627 4.627 5.069 -0.442 RESID 104 (R): C 174.570 174.570 175.378 -0.808 RESID 104 (R): CA 56.765 56.765 54.565 2.200 RESID 104 (R): CB 31.698 31.698 33.618 -1.920 RESID 104 (R): H 8.902 8.902 8.467 0.435 RESID 105 (I): N 124.589 124.589 118.397 6.192 RESID 105 (I): HA 4.369 4.369 3.797 0.572 RESID 105 (I): C 175.576 175.576 174.595 0.981 RESID 105 (I): CA 59.935 59.935 62.035 -2.100 RESID 105 (I): CB 39.811 39.811 37.778 2.033 RESID 105 (I): H 8.289 8.289 8.789 -0.500 RESID 106 (I): N 121.777 121.777 123.851 -2.074 RESID 106 (I): HA 5.038 5.038 4.435 0.603 RESID 106 (I): CA 59.223 59.223 60.670 -1.447 RESID 106 (I): CB 42.475 42.475 39.058 3.417 RESID 106 (I): H 8.765 8.765 8.688 0.077 RESID 109 (Q): HA 4.122 4.122 4.505 -0.383 RESID 109 (Q): C 175.724 175.724 175.343 0.381 RESID 109 (Q): CA 56.472 56.472 56.017 0.455 RESID 109 (Q): CB 29.128 29.128 28.758 0.370 RESID 110 (Y): N 120.856 120.856 118.146 2.710 RESID 110 (Y): HA 4.489 4.489 4.064 0.425 RESID 110 (Y): CA 57.985 57.985 59.050 -1.065 RESID 110 (Y): CB 37.927 37.927 38.267 -0.340 RESID 110 (Y): H 8.191 8.191 8.046 0.145 RESID 111 (C): N 120.561 120.561 117.324 3.237 RESID 111 (C): HA 4.383 4.383 4.175 0.208 RESID 111 (C): C 174.692 174.692 174.140 0.552 RESID 111 (C): CA 58.617 58.617 59.739 -1.122 RESID 111 (C): CB 27.976 27.976 26.849 1.127 RESID 111 (C): H 8.166 8.166 8.320 -0.154 RESID 112 (G): N 111.467 111.467 108.472 2.995 RESID 112 (G): C 173.900 173.900 174.468 -0.568 RESID 112 (G): CA 45.145 45.145 45.305 -0.160 RESID 112 (G): H 8.239 8.239 8.181 0.058 RESID 113 (L): N 122.150 122.150 122.318 -0.168 RESID 113 (L): HA 4.324 4.324 4.466 -0.142 RESID 113 (L): C 178.068 178.068 177.899 0.169 RESID 113 (L): CA 55.718 55.718 55.338 0.380 RESID 113 (L): CB 42.079 42.079 42.534 -0.455 RESID 113 (L): H 8.179 8.179 7.860 0.319 RESID 114 (G): N 109.278 109.278 105.969 3.309 RESID 114 (G): C 174.142 174.142 174.789 -0.647 RESID 114 (G): CA 45.349 45.349 45.019 0.330 RESID 114 (G): H 8.393 8.393 8.438 -0.045 RESID 117 (N): N 120.387 120.387 115.996 4.391 RESID 117 (N): HA 4.678 4.678 4.762 -0.084 RESID 117 (N): C 174.422 174.422 174.309 0.113 RESID 117 (N): CA 53.179 53.179 53.263 -0.084 RESID 117 (N): CB 39.015 39.015 39.580 -0.565 RESID 117 (N): H 8.522 8.522 8.062 0.460 RESID 118 (M): N 120.526 120.526 122.256 -1.730 RESID 118 (M): C 173.321 173.321 175.877 -2.556 RESID 118 (M): CA 55.360 55.360 55.298 0.062 RESID 118 (M): CB 34.467 34.467 33.818 0.649 RESID 118 (M): H 7.981 7.981 8.208 -0.227 RESID 119 (F): N 119.704 119.704 119.839 -0.135 RESID 119 (F): HA 5.822 5.822 4.685 1.137 RESID 119 (F): C 174.894 174.894 176.444 -1.550 RESID 119 (F): CA 56.116 56.116 56.804 -0.688 RESID 119 (F): CB 42.377 42.377 39.121 3.256 RESID 119 (F): H 8.068 8.068 8.243 -0.175 RESID 120 (G): N 109.869 109.869 111.284 -1.415 RESID 120 (G): C 172.817 172.817 172.764 0.053 RESID 120 (G): CA 44.281 44.281 44.757 -0.476 RESID 120 (G): H 8.984 8.984 8.848 0.136 RESID 121 (T): N 115.820 115.820 113.541 2.279 RESID 121 (T): HA 5.068 5.068 4.610 0.458 RESID 121 (T): C 173.062 173.062 173.004 0.058 RESID 121 (T): CA 62.745 62.745 61.829 0.916 RESID 121 (T): CB 72.533 72.533 70.618 1.915 RESID 121 (T): H 8.123 8.123 8.409 -0.286 RESID 122 (I): N 127.420 127.420 126.384 1.036 RESID 122 (I): HA 4.835 4.835 4.417 0.418 RESID 122 (I): C 174.260 174.260 173.372 0.888 RESID 122 (I): CA 60.076 60.076 60.374 -0.298 RESID 122 (I): CB 40.399 40.399 42.957 -2.558 RESID 122 (I): H 9.152 9.152 8.158 0.994 RESID 123 (V): N 130.032 130.032 124.686 5.346 RESID 123 (V): HA 4.379 4.379 4.036 0.343 RESID 123 (V): C 174.012 174.012 173.997 0.015 RESID 123 (V): CA 61.811 61.811 60.986 0.826 RESID 123 (V): CB 33.280 33.280 35.155 -1.875 RESID 123 (V): H 9.601 9.601 8.257 1.344 RESID 124 (V): N 128.765 128.765 127.600 1.165 RESID 124 (V): HA 4.699 4.699 4.530 0.169 RESID 124 (V): C 177.239 177.239 175.402 1.837 RESID 124 (V): CA 60.565 60.565 61.122 -0.557 RESID 124 (V): CB 31.303 31.303 32.901 -1.598 RESID 124 (V): H 9.056 9.056 7.849 1.207 RESID 125 (K): N 129.953 129.953 127.703 2.250 RESID 125 (K): HA 4.341 4.341 4.659 -0.318 RESID 125 (K): C 175.317 175.317 175.572 -0.255 RESID 125 (K): CA 55.449 55.449 53.978 1.471 RESID 125 (K): CB 33.577 33.577 33.355 0.222 RESID 125 (K): H 8.854 8.854 8.656 0.198 N HA C CA CB H RESID 3 (I): 9.219 -0.199 -0.626 -0.403 1.156 0.129 RESID 4 (P): ----- -0.208 0.922 0.739 -0.570 ----- RESID 5 (A): 5.126 -0.181 1.708 0.717 -1.495 0.307 RESID 6 (G): -1.663 ----- -0.136 0.413 ----- 0.030 RESID 7 (K): -0.880 0.368 0.194 -0.795 0.337 -0.365 RESID 8 (L): 6.106 0.303 1.084 -0.525 0.175 -0.367 RESID 9 (E): -0.240 -0.231 -0.355 1.080 -1.599 0.025 RESID 10 (R): -3.359 0.321 -0.212 -1.074 1.323 -0.485 RESID 11 (V): -0.672 -0.065 -0.530 0.255 -0.804 0.119 RESID 12 (D): 8.824 -0.021 ----- -0.700 -0.068 0.235 RESID 13 (P): ----- ----- 0.436 0.761 -0.229 ----- RESID 14 (T): -6.738 0.188 1.038 -1.340 0.504 0.228 RESID 15 (T): -1.558 0.255 3.144 -0.205 1.323 -0.441 RESID 16 (V): -0.429 0.160 0.623 -0.081 -0.299 -0.145 RESID 17 (R): -0.230 0.028 -2.329 -1.136 -0.483 0.014 RESID 18 (Q): 0.864 0.045 0.043 0.805 1.629 -0.309 RESID 19 (E): -0.755 0.121 0.107 -0.522 0.366 0.164 RESID 20 (G): 1.548 ----- 1.732 -0.158 ----- 0.707 RESID 21 (P): ----- -0.516 0.216 0.448 -1.133 ----- RESID 22 (W): 1.662 -0.210 -2.059 2.483 0.655 0.716 RESID 23 (A): -1.017 -0.557 -0.789 1.367 -0.772 0.189 RESID 24 (D): -2.421 0.073 1.221 -1.594 -1.090 0.213 RESID 25 (P): ----- -0.114 0.120 -0.285 -0.190 ----- RESID 26 (A): -0.601 0.018 0.702 0.072 0.099 0.174 RESID 27 (Q): 1.469 0.193 -0.932 -0.637 -0.216 0.203 RESID 28 (A): -1.927 0.156 -1.373 1.055 1.829 -0.426 RESID 29 (V): -3.183 0.258 0.098 -0.474 0.953 -0.199 RESID 30 (V): 8.755 -0.241 0.158 0.770 -0.368 1.665 RESID 31 (Q): 3.561 -0.263 0.861 0.565 -1.550 0.415 RESID 32 (T): 0.584 -0.057 0.121 0.288 -1.193 -0.005 RESID 33 (G): 2.175 ----- -0.989 2.210 ----- 0.546 RESID 34 (P): ----- ----- 0.005 1.637 -0.232 ----- RESID 35 (N): -2.114 0.673 0.060 -1.808 1.627 0.106 RESID 36 (Q): 5.310 0.547 0.213 0.590 0.781 -0.119 RESID 37 (Y): 7.092 -0.074 -1.111 0.259 -1.453 0.611 RESID 38 (T): 2.074 0.577 -1.262 -1.259 0.941 0.767 RESID 39 (V): -2.592 1.178 0.286 -1.520 2.872 0.722 RESID 40 (Y): 2.139 -0.460 -1.668 0.750 -2.167 1.352 RESID 41 (V): -1.111 0.851 1.270 -1.116 1.123 -0.659 RESID 42 (L): -1.060 0.370 -0.226 -0.877 1.861 0.851 RESID 43 (A): 1.284 0.057 -1.945 -1.797 -1.687 0.568 RESID 44 (F): 0.156 0.416 -1.060 -2.322 1.090 0.142 RESID 45 (A): 0.463 -0.866 0.271 -6.040 -3.108 1.045 RESID 46 (F): 8.382 0.517 -2.144 3.119 1.845 -0.457 RESID 47 (G): 4.174 ----- -4.433 0.382 ----- 0.298 RESID 48 (Y): 2.297 0.660 1.676 -0.253 2.035 0.337 RESID 49 (Q): 1.503 0.100 ----- -1.777 2.639 0.823 RESID 50 (P): ----- 0.134 -1.482 -0.112 2.260 ----- RESID 51 (N): -3.767 0.022 ----- -0.389 1.815 -0.179 RESID 52 (P): ----- 0.800 1.300 0.669 3.060 ----- RESID 53 (I): -3.036 -0.355 -0.360 2.409 -0.967 0.301 RESID 54 (E): 6.271 0.799 1.275 -0.479 -1.686 0.162 RESID 55 (V): -8.460 0.010 -0.779 -1.407 -0.887 -0.475 RESID 56 (P): ----- -0.173 0.496 -0.660 0.291 ----- RESID 57 (Q): -3.292 -0.243 0.122 -0.275 -0.907 0.366 RESID 58 (G): 1.908 ----- -0.871 1.288 ----- 0.259 RESID 59 (A): -1.173 -0.221 0.647 -0.129 -0.740 -0.413 RESID 60 (E): 4.346 0.047 -1.991 -0.090 -0.441 -0.305 RESID 61 (I): 8.349 0.270 0.051 -1.769 -3.849 0.686 RESID 62 (V): 6.025 -0.738 -0.147 0.870 -0.373 0.735 RESID 63 (F): -3.151 0.278 -0.317 -1.467 -0.376 0.627 RESID 64 (K): 0.185 -0.073 0.372 -1.309 -1.231 -0.343 RESID 65 (I): -0.101 0.527 0.682 -0.287 0.434 0.990 RESID 66 (T): 2.840 0.254 -1.253 0.081 1.114 0.342 RESID 67 (S): -5.367 1.263 1.920 -4.437 0.873 -1.279 RESID 68 (P): ----- 0.535 -1.535 -2.217 0.563 ----- RESID 69 (D): 3.153 -0.113 -0.567 0.956 1.200 0.288 RESID 70 (V): 5.236 0.264 0.752 -0.662 0.003 3.001 RESID 71 (I): -1.584 0.442 ----- 1.400 0.705 -0.477 RESID 73 (G): ----- ----- -0.032 -0.698 ----- ----- RESID 74 (F): 3.911 -0.597 -2.402 3.260 -0.542 1.555 RESID 75 (H): 2.197 0.661 -0.733 -2.862 -1.788 -0.834 RESID 76 (V): -1.429 0.005 0.176 0.865 -3.929 -1.769 RESID 77 (E): 5.037 -0.267 -0.399 1.301 0.545 0.520 RESID 78 (G): 3.263 ----- 0.052 -0.358 ----- -0.834 RESID 79 (T): -6.706 0.406 0.287 -0.559 1.546 0.223 RESID 80 (N): -5.560 0.095 1.392 -1.137 0.231 -0.973 RESID 81 (I): -0.464 0.034 2.433 1.252 0.392 0.746 RESID 82 (N): 4.184 0.452 -0.898 1.959 0.381 0.596 RESID 83 (V): 1.214 0.318 -0.097 -1.371 2.467 0.253 RESID 84 (E): 1.045 0.009 -0.304 0.051 -0.981 0.071 RESID 85 (V): 1.914 -0.284 -0.629 0.669 -1.786 0.642 RESID 86 (L): 1.719 0.391 ----- -1.704 1.223 0.748 RESID 87 (P): ----- 0.080 0.974 -0.140 -1.364 ----- RESID 88 (G): 4.297 ----- 0.409 -0.062 ----- 0.631 RESID 89 (E): 1.995 0.585 1.828 -0.236 0.439 0.243 RESID 90 (V): 3.714 -0.165 0.437 -0.442 0.212 0.328 RESID 91 (S): 4.621 0.116 -0.953 1.189 -0.352 1.259 RESID 92 (T): -1.785 0.737 0.119 -0.825 0.771 0.169 RESID 93 (V): -1.531 0.124 -1.738 -0.244 1.676 0.295 RESID 94 (R): -1.584 0.465 0.182 -0.489 2.608 -0.130 RESID 95 (Y): -0.602 -0.392 -1.126 1.387 3.328 1.328 RESID 96 (T): -0.115 0.070 -0.182 0.493 -0.334 -1.003 RESID 97 (F): 0.824 0.001 0.414 0.437 -1.307 0.231 RESID 98 (K): 5.187 0.001 0.210 0.271 -1.159 0.092 RESID 99 (R): -0.890 0.080 0.765 -0.625 -0.828 -0.181 RESID 100 (P): ----- 0.005 -1.515 -0.026 0.242 ----- RESID 101 (G): 1.110 ----- -1.127 -0.745 ----- 0.884 RESID 102 (E): -4.132 0.825 0.806 0.095 0.898 -0.235 RESID 103 (Y): 4.007 -0.282 1.135 -0.816 0.105 1.901 RESID 104 (R): 2.734 -0.442 -0.808 2.200 -1.920 0.435 RESID 105 (I): 6.192 0.572 0.981 -2.100 2.033 -0.500 RESID 106 (I): -2.074 0.603 ----- -1.447 3.417 0.077 RESID 109 (Q): ----- -0.383 0.381 0.455 0.370 ----- RESID 110 (Y): 2.710 0.425 ----- -1.065 -0.340 0.145 RESID 111 (C): 3.237 0.208 0.552 -1.122 1.127 -0.154 RESID 112 (G): 2.995 ----- -0.568 -0.160 ----- 0.058 RESID 113 (L): -0.168 -0.142 0.169 0.380 -0.455 0.319 RESID 114 (G): 3.309 ----- -0.647 0.330 ----- -0.045 RESID 117 (N): 4.391 -0.084 0.113 -0.084 -0.565 0.460 RESID 118 (M): -1.730 ----- -2.556 0.062 0.649 -0.227 RESID 119 (F): -0.135 1.137 -1.550 -0.688 3.256 -0.175 RESID 120 (G): -1.415 ----- 0.053 -0.476 ----- 0.136 RESID 121 (T): 2.279 0.458 0.058 0.916 1.915 -0.286 RESID 122 (I): 1.036 0.418 0.888 -0.298 -2.558 0.994 RESID 123 (V): 5.346 0.343 0.015 0.826 -1.875 1.344 RESID 124 (V): 1.165 0.169 1.837 -0.557 -1.598 1.207 RESID 125 (K): 2.250 -0.318 -0.255 1.471 0.222 0.198 DATA CS_STAT_INFO N RMS: 3.906 ppm Count: 126 Average Difference: -1.443 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 126 Average Difference: -0.141 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 112 Average Difference: 0.063 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 119 Average Difference: 0.150 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 107 Average Difference: -0.153 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 126 Average Difference: -0.230 +/- 0.710 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 122.366 3.771 RESID 2 (V): HA 4.026 4.026 3.908 0.118 RESID 2 (V): C 176.484 176.484 173.559 2.925 RESID 2 (V): CA 62.568 62.568 62.955 -0.387 RESID 2 (V): CB 32.391 32.391 31.822 0.569 RESID 2 (V): H 8.035 8.035 8.006 0.029 RESID 3 (I): N 124.059 124.059 121.343 2.716 RESID 3 (I): HA 4.495 4.495 4.756 -0.261 RESID 3 (I): C 174.606 174.606 174.345 0.261 RESID 3 (I): CA 58.385 58.385 57.769 0.616 RESID 3 (I): CB 38.521 38.521 38.226 0.295 RESID 3 (I): H 7.856 7.856 7.756 0.100 RESID 4 (P): HA 4.373 4.373 4.556 -0.183 RESID 4 (P): C 176.585 176.585 176.267 0.318 RESID 4 (P): CA 63.190 63.190 62.555 0.635 RESID 4 (P): CB 31.964 31.964 32.457 -0.493 RESID 5 (A): N 125.371 125.371 121.633 3.738 RESID 5 (A): HA 4.287 4.287 4.515 -0.228 RESID 5 (A): C 178.454 178.454 177.376 1.078 RESID 5 (A): CA 52.735 52.735 52.402 0.333 RESID 5 (A): CB 19.043 19.043 19.354 -0.311 RESID 5 (A): H 8.458 8.458 8.628 -0.170 RESID 6 (G): N 108.626 108.626 110.635 -2.009 RESID 6 (G): C 173.996 173.996 174.070 -0.074 RESID 6 (G): CA 45.171 45.171 44.800 0.371 RESID 6 (G): H 8.378 8.378 8.384 -0.006 RESID 7 (K): N 121.320 121.320 122.867 -1.547 RESID 7 (K): HA 4.329 4.329 4.737 -0.408 RESID 7 (K): C 176.362 176.362 176.218 0.144 RESID 7 (K): CA 56.116 56.116 55.696 0.420 RESID 7 (K): CB 32.984 32.984 34.363 -1.379 RESID 7 (K): H 7.976 7.976 8.291 -0.315 RESID 8 (L): N 124.548 124.548 117.534 7.014 RESID 8 (L): HA 4.391 4.391 4.146 0.245 RESID 8 (L): C 176.772 176.772 175.149 1.623 RESID 8 (L): CA 55.182 55.182 55.806 -0.624 RESID 8 (L): CB 42.475 42.475 42.100 0.375 RESID 8 (L): H 8.283 8.283 8.368 -0.085 RESID 9 (E): N 124.888 124.888 119.358 5.530 RESID 9 (E): HA 4.390 4.390 4.617 -0.227 RESID 9 (E): C 174.919 174.919 175.274 -0.355 RESID 9 (E): CA 56.472 56.472 55.045 1.427 RESID 9 (E): CB 30.611 30.611 32.182 -1.571 RESID 9 (E): H 8.679 8.679 8.553 0.126 RESID 10 (R): N 123.557 123.557 123.063 0.494 RESID 10 (R): HA 4.972 4.972 4.470 0.502 RESID 10 (R): C 175.727 175.727 176.058 -0.331 RESID 10 (R): CA 55.085 55.085 55.604 -0.519 RESID 10 (R): CB 32.545 32.545 31.549 0.996 RESID 10 (R): H 8.248 8.248 8.548 -0.300 RESID 11 (V): N 118.077 118.077 119.072 -0.995 RESID 11 (V): HA 4.380 4.380 4.419 -0.039 RESID 11 (V): C 173.297 173.297 173.869 -0.572 RESID 11 (V): CA 59.586 59.586 59.276 0.310 RESID 11 (V): CB 34.763 34.763 34.198 0.565 RESID 11 (V): H 8.039 8.039 7.815 0.224 RESID 12 (D): N 123.786 123.786 117.042 6.744 RESID 12 (D): HA 4.951 4.951 5.038 -0.087 RESID 12 (D): CA 50.599 50.599 52.148 -1.549 RESID 12 (D): CB 41.388 41.388 44.332 -2.944 RESID 12 (D): H 8.313 8.313 8.056 0.257 RESID 13 (P): C 177.705 177.705 177.974 -0.269 RESID 13 (P): CA 64.739 64.739 64.308 0.431 RESID 13 (P): CB 31.622 31.622 31.924 -0.302 RESID 14 (T): N 109.188 109.188 115.089 -5.901 RESID 14 (T): HA 4.252 4.252 4.065 0.187 RESID 14 (T): C 176.733 176.733 175.397 1.336 RESID 14 (T): CA 63.996 63.996 65.390 -1.394 RESID 14 (T): CB 69.270 69.270 68.833 0.437 RESID 14 (T): H 8.413 8.413 8.017 0.396 RESID 15 (T): N 108.904 108.904 110.605 -1.701 RESID 15 (T): HA 4.733 4.733 4.514 0.219 RESID 15 (T): C 177.174 177.174 173.853 3.321 RESID 15 (T): CA 61.589 61.589 61.439 0.150 RESID 15 (T): CB 70.654 70.654 69.748 0.906 RESID 15 (T): H 7.413 7.413 8.104 -0.691 RESID 16 (V): N 122.387 122.387 123.402 -1.015 RESID 16 (V): HA 4.198 4.198 4.054 0.144 RESID 16 (V): C 175.683 175.683 175.295 0.388 RESID 16 (V): CA 64.452 64.452 64.531 -0.079 RESID 16 (V): CB 31.501 31.501 32.235 -0.734 RESID 16 (V): H 7.143 7.143 7.333 -0.190 RESID 17 (R): N 115.917 115.917 116.703 -0.786 RESID 17 (R): HA 4.271 4.271 4.282 -0.011 RESID 17 (R): C 175.861 175.861 178.085 -2.224 RESID 17 (R): CA 57.050 57.050 58.501 -1.451 RESID 17 (R): CB 30.026 30.026 29.926 0.100 RESID 17 (R): H 8.227 8.227 8.373 -0.146 RESID 18 (Q): N 117.044 117.044 116.089 0.955 RESID 18 (Q): HA 4.399 4.399 4.391 0.008 RESID 18 (Q): C 175.506 175.506 175.512 -0.006 RESID 18 (Q): CA 57.139 57.139 56.439 0.700 RESID 18 (Q): CB 30.809 30.809 29.322 1.487 RESID 18 (Q): H 7.765 7.765 8.115 -0.350 RESID 19 (E): N 118.659 118.659 119.313 -0.654 RESID 19 (E): HA 4.559 4.559 4.409 0.150 RESID 19 (E): C 175.081 175.081 175.247 -0.166 RESID 19 (E): CA 55.182 55.182 55.660 -0.478 RESID 19 (E): CB 32.391 32.391 31.567 0.824 RESID 19 (E): H 8.070 8.070 7.943 0.127 RESID 20 (G): N 113.694 113.694 112.662 1.032 RESID 20 (G): C 174.150 174.150 172.328 1.822 RESID 20 (G): CA 44.548 44.548 44.835 -0.287 RESID 20 (G): H 8.933 8.933 8.127 0.806 RESID 21 (P): HA 3.673 3.673 4.152 -0.479 RESID 21 (P): C 176.703 176.703 176.937 -0.234 RESID 21 (P): CA 64.881 64.881 64.581 0.300 RESID 21 (P): CB 30.037 30.037 30.985 -0.948 RESID 22 (W): N 117.898 117.898 115.965 1.933 RESID 22 (W): HA 4.315 4.315 4.703 -0.388 RESID 22 (W): C 174.965 174.965 176.676 -1.711 RESID 22 (W): CA 60.521 60.521 57.590 2.932 RESID 22 (W): CB 29.271 29.271 28.545 0.726 RESID 22 (W): H 8.759 8.759 8.163 0.596 RESID 23 (A): N 120.887 120.887 121.801 -0.914 RESID 23 (A): HA 3.924 3.924 4.445 -0.521 RESID 23 (A): C 177.520 177.520 178.151 -0.631 RESID 23 (A): CA 54.781 54.781 53.339 1.442 RESID 23 (A): CB 18.548 18.548 19.492 -0.945 RESID 23 (A): H 7.232 7.232 7.004 0.228 RESID 24 (D): N 115.176 115.176 116.684 -1.508 RESID 24 (D): HA 5.186 5.186 5.090 0.096 RESID 24 (D): C 176.860 176.860 175.525 1.335 RESID 24 (D): CA 49.620 49.620 51.051 -1.431 RESID 24 (D): CB 41.487 41.487 42.821 -1.334 RESID 24 (D): H 7.718 7.718 7.578 0.140 RESID 25 (P): HA 4.299 4.299 4.473 -0.174 RESID 25 (P): C 177.445 177.445 177.266 0.179 RESID 25 (P): CA 64.481 64.481 64.644 -0.163 RESID 25 (P): CB 31.896 31.896 32.104 -0.208 RESID 26 (A): N 120.150 120.150 122.570 -2.420 RESID 26 (A): HA 4.305 4.305 4.276 0.029 RESID 26 (A): C 179.061 179.061 178.282 0.779 RESID 26 (A): CA 53.847 53.847 54.003 -0.156 RESID 26 (A): CB 18.252 18.252 18.507 -0.255 RESID 26 (A): H 8.158 8.158 8.238 -0.080 RESID 27 (Q): N 117.617 117.617 115.345 2.272 RESID 27 (Q): HA 4.695 4.695 4.506 0.189 RESID 27 (Q): C 175.309 175.309 175.655 -0.346 RESID 27 (Q): CA 54.258 54.258 54.618 -0.360 RESID 27 (Q): CB 28.732 28.732 28.451 0.281 RESID 27 (Q): H 7.732 7.732 7.648 0.084 RESID 28 (A): N 122.069 122.069 122.949 -0.880 RESID 28 (A): HA 4.381 4.381 4.288 0.093 RESID 28 (A): C 176.358 176.358 177.117 -0.759 RESID 28 (A): CA 55.582 55.582 54.428 1.153 RESID 28 (A): CB 20.921 20.921 19.639 1.282 RESID 28 (A): H 6.996 6.996 7.502 -0.506 RESID 29 (V): N 114.478 114.478 116.954 -2.476 RESID 29 (V): HA 4.707 4.707 4.831 -0.124 RESID 29 (V): C 176.252 176.252 175.166 1.086 RESID 29 (V): CA 61.989 61.989 60.849 1.141 RESID 29 (V): CB 31.600 31.600 33.145 -1.545 RESID 29 (V): H 7.868 7.868 7.856 0.012 RESID 30 (V): N 129.718 129.718 125.943 3.775 RESID 30 (V): HA 4.387 4.387 4.524 -0.137 RESID 30 (V): C 175.107 175.107 174.734 0.373 RESID 30 (V): CA 60.743 60.743 60.526 0.217 RESID 30 (V): CB 35.258 35.258 36.160 -0.902 RESID 30 (V): H 9.556 9.556 7.989 1.567 RESID 31 (Q): N 129.372 129.372 125.107 4.265 RESID 31 (Q): HA 4.141 4.141 4.170 -0.029 RESID 31 (Q): C 176.413 176.413 176.090 0.323 RESID 31 (Q): CA 57.050 57.050 57.335 -0.285 RESID 31 (Q): CB 27.051 27.051 28.921 -1.870 RESID 31 (Q): H 9.153 9.153 8.785 0.368 RESID 32 (T): N 119.775 119.775 116.970 2.805 RESID 32 (T): HA 4.392 4.392 4.581 -0.189 RESID 32 (T): C 174.102 174.102 174.783 -0.681 RESID 32 (T): CA 61.678 61.678 61.594 0.084 RESID 32 (T): CB 68.775 68.775 70.276 -1.502 RESID 32 (T): H 8.266 8.266 8.158 0.108 RESID 33 (G): N 111.761 111.761 110.688 1.073 RESID 33 (G): C 170.586 170.586 172.131 -1.545 RESID 33 (G): CA 45.082 45.082 42.941 2.141 RESID 33 (G): H 7.997 7.997 7.547 0.450 RESID 34 (P): C 176.674 176.674 176.281 0.393 RESID 34 (P): CA 64.881 64.881 63.213 1.668 RESID 34 (P): CB 31.361 31.361 30.940 0.421 RESID 35 (N): N 117.681 117.681 119.716 -2.035 RESID 35 (N): HA 4.854 4.854 4.118 0.736 RESID 35 (N): C 173.262 173.262 173.267 -0.005 RESID 35 (N): CA 52.123 52.123 54.281 -2.158 RESID 35 (N): CB 39.756 39.756 37.851 1.905 RESID 35 (N): H 8.649 8.649 8.538 0.111 RESID 36 (Q): N 119.276 119.276 113.135 6.141 RESID 36 (Q): HA 5.567 5.567 4.898 0.669 RESID 36 (Q): C 173.292 173.292 174.685 -1.393 RESID 36 (Q): CA 54.603 54.603 53.662 0.941 RESID 36 (Q): CB 33.874 33.874 30.868 3.006 RESID 36 (Q): H 6.953 6.953 7.117 -0.164 RESID 37 (Y): N 125.339 125.339 124.387 0.952 RESID 37 (Y): HA 5.064 5.064 4.810 0.254 RESID 37 (Y): C 174.321 174.321 175.852 -1.531 RESID 37 (Y): CA 56.472 56.472 56.582 -0.110 RESID 37 (Y): CB 40.696 40.696 40.206 0.490 RESID 37 (Y): H 8.898 8.898 8.833 0.065 RESID 38 (T): N 121.935 121.935 120.622 1.313 RESID 38 (T): HA 5.098 5.098 4.545 0.553 RESID 38 (T): C 172.253 172.253 173.940 -1.687 RESID 38 (T): CA 61.589 61.589 62.294 -0.705 RESID 38 (T): CB 69.764 69.764 68.275 1.489 RESID 38 (T): H 9.592 9.592 8.987 0.605 RESID 39 (V): N 126.189 126.189 129.142 -2.953 RESID 39 (V): HA 5.101 5.101 3.927 1.174 RESID 39 (V): C 174.612 174.612 174.320 0.292 RESID 39 (V): CA 59.631 59.631 62.309 -2.678 RESID 39 (V): CB 34.071 34.071 32.044 2.027 RESID 39 (V): H 8.710 8.710 8.239 0.471 RESID 40 (Y): N 130.243 130.243 126.752 3.491 RESID 40 (Y): HA 4.641 4.641 5.000 -0.359 RESID 40 (Y): C 174.840 174.840 176.057 -1.217 RESID 40 (Y): CA 58.652 58.652 56.696 1.956 RESID 40 (Y): CB 36.840 36.840 38.490 -1.650 RESID 40 (Y): H 9.139 9.139 8.008 1.131 RESID 41 (V): N 124.415 124.415 120.361 4.054 RESID 41 (V): HA 5.340 5.340 4.729 0.611 RESID 41 (V): C 175.680 175.680 174.557 1.123 RESID 41 (V): CA 60.254 60.254 61.208 -0.954 RESID 41 (V): CB 34.862 34.862 33.369 1.493 RESID 41 (V): H 8.686 8.686 8.907 -0.221 RESID 42 (L): N 129.148 129.148 129.017 0.131 RESID 42 (L): HA 5.146 5.146 5.136 0.010 RESID 42 (L): C 175.161 175.161 174.801 0.360 RESID 42 (L): CA 52.779 52.779 54.007 -1.228 RESID 42 (L): CB 45.639 45.639 46.189 -0.550 RESID 42 (L): H 9.694 9.694 8.601 1.093 RESID 43 (A): N 130.434 130.434 128.209 2.225 RESID 43 (A): HA 4.722 4.722 4.329 0.393 RESID 43 (A): C 173.292 173.292 174.654 -1.362 RESID 43 (A): CA 50.154 50.154 51.916 -1.762 RESID 43 (A): CB 20.130 20.130 20.492 -0.362 RESID 43 (A): H 8.679 8.679 8.059 0.620 RESID 44 (F): N 118.472 118.472 116.938 1.534 RESID 44 (F): HA 5.209 5.209 4.883 0.326 RESID 44 (F): C 172.698 172.698 174.295 -1.597 RESID 44 (F): CA 54.125 54.125 56.638 -2.513 RESID 44 (F): CB 42.673 42.673 41.525 1.148 RESID 44 (F): H 7.756 7.756 7.464 0.292 RESID 45 (A): N 122.901 122.901 123.277 -0.376 RESID 45 (A): HA 3.413 3.413 4.226 -0.813 RESID 45 (A): C 177.267 177.267 176.949 0.318 RESID 45 (A): CA 46.283 46.283 52.362 -6.079 RESID 45 (A): CB 15.780 15.780 18.689 -2.909 RESID 45 (A): H 9.739 9.739 8.748 0.991 RESID 46 (F): N 128.515 128.515 120.592 7.923 RESID 46 (F): HA 5.220 5.220 4.665 0.555 RESID 46 (F): C 173.387 173.387 175.605 -2.218 RESID 46 (F): CA 60.031 60.031 56.767 3.264 RESID 46 (F): CB 40.399 40.399 38.186 2.213 RESID 46 (F): H 7.994 7.994 8.410 -0.416 RESID 47 (G): N 113.741 113.741 111.551 2.190 RESID 47 (G): C 167.774 167.774 172.498 -4.724 RESID 47 (G): CA 45.235 45.235 44.933 0.302 RESID 47 (G): H 7.796 7.796 7.718 0.078 RESID 48 (Y): N 119.637 119.637 120.466 -0.829 RESID 48 (Y): HA 5.338 5.338 4.698 0.640 RESID 48 (Y): C 175.042 175.042 173.536 1.506 RESID 48 (Y): CA 56.294 56.294 57.891 -1.597 RESID 48 (Y): CB 41.962 41.962 41.081 0.881 RESID 48 (Y): H 8.370 8.370 8.658 -0.288 RESID 49 (Q): N 121.776 121.776 123.029 -1.253 RESID 49 (Q): HA 4.817 4.817 4.898 -0.081 RESID 49 (Q): CA 52.334 52.334 53.470 -1.136 RESID 49 (Q): CB 33.874 33.874 31.539 2.335 RESID 49 (Q): H 9.163 9.163 8.158 1.005 RESID 50 (P): HA 4.742 4.742 4.521 0.221 RESID 50 (P): C 174.271 174.271 175.746 -1.475 RESID 50 (P): CA 62.790 62.790 62.846 -0.056 RESID 50 (P): CB 34.665 34.665 32.435 2.230 RESID 51 (N): N 113.755 113.755 117.709 -3.954 RESID 51 (N): HA 5.080 5.080 5.015 0.065 RESID 51 (N): CA 50.999 50.999 51.606 -0.607 RESID 51 (N): CB 40.696 40.696 39.651 1.045 RESID 51 (N): H 8.229 8.229 8.436 -0.207 RESID 52 (P): HA 5.271 5.271 4.505 0.766 RESID 52 (P): C 176.525 176.525 175.082 1.443 RESID 52 (P): CA 63.591 63.591 62.902 0.689 RESID 52 (P): CB 34.907 34.907 32.073 2.834 RESID 53 (I): N 120.452 120.452 122.940 -2.488 RESID 53 (I): HA 4.066 4.066 4.397 -0.331 RESID 53 (I): C 174.236 174.236 174.687 -0.451 RESID 53 (I): CA 61.500 61.500 59.124 2.376 RESID 53 (I): CB 39.905 39.905 40.117 -0.213 RESID 53 (I): H 8.321 8.321 8.195 0.126 RESID 54 (E): N 129.279 129.279 126.890 2.389 RESID 54 (E): HA 5.467 5.467 4.595 0.872 RESID 54 (E): C 175.598 175.598 174.784 0.814 RESID 54 (E): CA 55.004 55.004 55.223 -0.219 RESID 54 (E): CB 30.907 30.907 31.819 -0.912 RESID 54 (E): H 8.458 8.458 8.387 0.071 RESID 55 (V): N 115.767 115.767 124.894 -9.127 RESID 55 (V): HA 4.656 4.656 4.487 0.169 RESID 55 (V): C 172.453 172.453 173.972 -1.519 RESID 55 (V): CA 56.739 56.739 58.649 -1.910 RESID 55 (V): CB 33.972 33.972 32.837 1.135 RESID 55 (V): H 8.492 8.492 9.037 -0.545 RESID 56 (P): HA 4.667 4.667 4.777 -0.110 RESID 56 (P): C 177.445 177.445 177.190 0.255 RESID 56 (P): CA 61.678 61.678 62.115 -0.437 RESID 56 (P): CB 31.995 31.995 31.584 0.411 RESID 57 (Q): N 122.020 122.020 125.491 -3.471 RESID 57 (Q): HA 3.890 3.890 4.176 -0.286 RESID 57 (Q): C 176.735 176.735 176.896 -0.161 RESID 57 (Q): CA 56.872 56.872 56.468 0.404 RESID 57 (Q): CB 27.842 27.842 28.644 -0.802 RESID 57 (Q): H 8.466 8.466 7.941 0.525 RESID 58 (G): N 112.805 112.805 108.866 3.939 RESID 58 (G): C 172.686 172.686 173.495 -0.809 RESID 58 (G): CA 46.372 46.372 45.327 1.045 RESID 58 (G): H 8.713 8.713 8.319 0.394 RESID 59 (A): N 122.839 122.839 122.348 0.491 RESID 59 (A): HA 4.551 4.551 4.529 0.022 RESID 59 (A): C 176.659 176.659 175.239 1.420 RESID 59 (A): CA 50.732 50.732 50.813 -0.081 RESID 59 (A): CB 20.724 20.724 21.855 -1.131 RESID 59 (A): H 6.982 6.982 7.342 -0.360 RESID 60 (E): N 123.390 123.390 119.158 4.232 RESID 60 (E): HA 4.307 4.307 4.275 0.032 RESID 60 (E): C 173.876 173.876 175.526 -1.650 RESID 60 (E): CA 56.828 56.828 56.709 0.119 RESID 60 (E): CB 30.314 30.314 30.880 -0.566 RESID 60 (E): H 8.260 8.260 8.267 -0.007 RESID 61 (I): N 130.883 130.883 122.239 8.644 RESID 61 (I): HA 4.822 4.822 4.563 0.259 RESID 61 (I): C 175.267 175.267 174.891 0.376 RESID 61 (I): CA 57.423 57.423 58.959 -1.536 RESID 61 (I): CB 35.752 35.752 39.557 -3.805 RESID 61 (I): H 9.103 9.103 8.396 0.707 RESID 62 (V): N 127.879 127.879 127.564 0.315 RESID 62 (V): HA 4.348 4.348 4.856 -0.508 RESID 62 (V): C 175.598 175.598 175.499 0.099 RESID 62 (V): CA 60.743 60.743 60.204 0.539 RESID 62 (V): CB 31.204 31.204 31.450 -0.245 RESID 62 (V): H 8.992 8.992 9.046 -0.054 RESID 63 (F): N 125.354 125.354 128.754 -3.400 RESID 63 (F): HA 4.993 4.993 4.498 0.495 RESID 63 (F): C 175.507 175.507 175.254 0.253 RESID 63 (F): CA 57.807 57.807 59.205 -1.398 RESID 63 (F): CB 39.608 39.608 40.126 -0.518 RESID 63 (F): H 9.521 9.521 8.681 0.840 RESID 64 (K): N 123.471 123.471 122.517 0.954 RESID 64 (K): HA 5.093 5.093 5.421 -0.328 RESID 64 (K): C 175.877 175.877 175.843 0.034 RESID 64 (K): CA 54.381 54.381 55.415 -1.034 RESID 64 (K): CB 33.069 33.069 34.143 -1.074 RESID 64 (K): H 8.977 8.977 8.767 0.210 RESID 65 (I): N 125.792 125.792 126.019 -0.227 RESID 65 (I): HA 5.803 5.803 5.381 0.422 RESID 65 (I): C 175.724 175.724 175.304 0.420 RESID 65 (I): CA 59.764 59.764 60.428 -0.664 RESID 65 (I): CB 41.388 41.388 40.749 0.639 RESID 65 (I): H 9.390 9.390 8.218 1.172 RESID 66 (T): N 119.455 119.455 117.754 1.701 RESID 66 (T): HA 4.583 4.583 4.628 -0.045 RESID 66 (T): C 170.978 170.978 172.298 -1.320 RESID 66 (T): CA 61.233 61.233 61.511 -0.278 RESID 66 (T): CB 70.456 70.456 69.636 0.820 RESID 66 (T): H 8.176 8.176 8.110 0.066 RESID 67 (S): N 115.523 115.523 121.155 -5.632 RESID 67 (S): HA 6.316 6.316 5.090 1.226 RESID 67 (S): C 174.516 174.516 172.701 1.815 RESID 67 (S): CA 51.222 51.222 55.738 -4.516 RESID 67 (S): CB 66.501 66.501 65.749 0.752 RESID 67 (S): H 7.190 7.190 8.524 -1.334 RESID 68 (P): HA 4.828 4.828 4.246 0.582 RESID 68 (P): C 174.360 174.360 175.809 -1.449 RESID 68 (P): CA 62.568 62.568 64.678 -2.110 RESID 68 (P): CB 32.489 32.489 31.975 0.514 RESID 69 (D): N 120.505 120.505 116.791 3.714 RESID 69 (D): HA 4.748 4.748 4.795 -0.047 RESID 69 (D): C 173.775 173.775 174.334 -0.559 RESID 69 (D): CA 55.449 55.449 54.079 1.370 RESID 69 (D): CB 41.981 41.981 41.090 0.890 RESID 69 (D): H 8.594 8.594 8.471 0.123 RESID 70 (V): N 120.074 120.074 114.030 6.044 RESID 70 (V): HA 4.574 4.574 4.519 0.055 RESID 70 (V): C 174.866 174.866 173.727 1.139 RESID 70 (V): CA 59.231 59.231 59.681 -0.450 RESID 70 (V): CB 35.060 35.060 34.816 0.244 RESID 70 (V): H 10.855 10.855 7.528 3.327 RESID 71 (I): N 121.272 121.272 117.071 4.201 RESID 71 (I): HA 4.438 4.438 4.564 -0.126 RESID 71 (I): CA 62.434 62.434 60.835 1.599 RESID 71 (I): CB 38.521 38.521 41.952 -3.431 RESID 71 (I): H 7.670 7.670 8.157 -0.487 RESID 73 (G): C 172.580 172.580 172.832 -0.252 RESID 73 (G): CA 44.414 44.414 43.935 0.479 RESID 74 (F): N 123.714 123.714 119.968 3.746 RESID 74 (F): HA 4.285 4.285 5.010 -0.725 RESID 74 (F): C 171.502 171.502 174.476 -2.974 RESID 74 (F): CA 58.697 58.697 54.704 3.993 RESID 74 (F): CB 40.795 40.795 40.405 0.390 RESID 74 (F): H 8.712 8.712 7.385 1.327 RESID 75 (H): N 124.835 124.835 120.256 4.579 RESID 75 (H): HA 5.458 5.458 5.066 0.392 RESID 75 (H): C 172.817 172.817 173.774 -0.957 RESID 75 (H): CA 52.423 52.423 54.625 -2.202 RESID 75 (H): CB 29.523 29.523 32.486 -2.963 RESID 75 (H): H 7.786 7.786 7.991 -0.205 RESID 76 (V): N 124.569 124.569 123.118 1.451 RESID 76 (V): HA 4.293 4.293 4.068 0.225 RESID 76 (V): C 175.843 175.843 175.519 0.324 RESID 76 (V): CA 60.699 60.699 59.697 1.002 RESID 76 (V): CB 30.368 30.368 35.112 -4.744 RESID 76 (V): H 6.558 6.558 8.618 -2.060 RESID 77 (E): N 132.091 132.091 124.341 7.750 RESID 77 (E): HA 3.889 3.889 4.142 -0.253 RESID 77 (E): C 176.941 176.941 177.842 -0.901 RESID 77 (E): CA 58.697 58.697 56.987 1.710 RESID 77 (E): CB 30.215 30.215 29.779 0.436 RESID 77 (E): H 8.977 8.977 8.428 0.549 RESID 78 (G): N 111.143 111.143 108.119 3.024 RESID 78 (G): C 174.152 174.152 174.235 -0.083 RESID 78 (G): CA 45.260 45.260 45.965 -0.705 RESID 78 (G): H 8.052 8.052 8.764 -0.712 RESID 79 (T): N 109.705 109.705 117.801 -8.096 RESID 79 (T): HA 4.949 4.949 4.541 0.408 RESID 79 (T): C 173.397 173.397 173.883 -0.486 RESID 79 (T): CA 60.076 60.076 60.955 -0.879 RESID 79 (T): CB 72.829 72.829 71.576 1.253 RESID 79 (T): H 7.810 7.810 7.931 -0.121 RESID 80 (N): N 116.427 116.427 123.708 -7.281 RESID 80 (N): HA 4.920 4.920 4.726 0.194 RESID 80 (N): C 175.665 175.665 174.225 1.440 RESID 80 (N): CA 52.023 52.023 53.632 -1.609 RESID 80 (N): CB 37.532 37.532 37.949 -0.417 RESID 80 (N): H 7.856 7.856 8.849 -0.993 RESID 81 (I): N 121.552 121.552 124.035 -2.483 RESID 81 (I): HA 3.797 3.797 4.186 -0.389 RESID 81 (I): C 176.564 176.564 173.586 2.978 RESID 81 (I): CA 62.523 62.523 60.685 1.838 RESID 81 (I): CB 38.101 38.101 38.048 0.053 RESID 81 (I): H 8.493 8.493 8.056 0.437 RESID 82 (N): N 131.507 131.507 127.704 3.803 RESID 82 (N): HA 5.151 5.151 5.260 -0.109 RESID 82 (N): C 173.025 173.025 174.331 -1.306 RESID 82 (N): CA 54.267 54.267 51.328 2.938 RESID 82 (N): CB 39.806 39.806 39.570 0.236 RESID 82 (N): H 8.911 8.911 8.228 0.683 RESID 83 (V): N 120.866 120.866 119.534 1.332 RESID 83 (V): HA 4.665 4.665 4.372 0.293 RESID 83 (V): C 173.954 173.954 174.370 -0.416 RESID 83 (V): CA 60.120 60.120 60.739 -0.619 RESID 83 (V): CB 35.653 35.653 32.505 3.148 RESID 83 (V): H 8.356 8.356 7.927 0.429 RESID 84 (E): N 125.997 125.997 126.600 -0.603 RESID 84 (E): HA 4.587 4.587 4.487 0.100 RESID 84 (E): C 174.600 174.600 174.481 0.119 RESID 84 (E): CA 56.027 56.027 55.360 0.667 RESID 84 (E): CB 30.809 30.809 31.124 -0.315 RESID 84 (E): H 8.534 8.534 8.509 0.025 RESID 85 (V): N 125.888 125.888 123.202 2.686 RESID 85 (V): HA 4.049 4.049 4.312 -0.263 RESID 85 (V): C 173.256 173.256 174.044 -0.788 RESID 85 (V): CA 61.517 61.517 60.623 0.894 RESID 85 (V): CB 32.786 32.786 34.196 -1.410 RESID 85 (V): H 8.782 8.782 8.312 0.470 RESID 86 (L): N 128.745 128.745 125.290 3.455 RESID 86 (L): HA 4.801 4.801 4.834 -0.033 RESID 86 (L): CA 51.934 51.934 52.032 -0.098 RESID 86 (L): CB 42.410 42.410 41.192 1.218 RESID 86 (L): H 9.131 9.131 8.548 0.583 RESID 87 (P): HA 4.664 4.664 4.230 0.434 RESID 87 (P): C 178.454 178.454 177.532 0.922 RESID 87 (P): CA 62.612 62.612 63.280 -0.668 RESID 87 (P): CB 31.205 31.205 32.003 -0.798 RESID 88 (G): N 112.804 112.804 110.662 2.142 RESID 88 (G): C 173.451 173.451 173.418 0.033 RESID 88 (G): CA 45.082 45.082 45.012 0.070 RESID 88 (G): H 9.103 9.103 8.560 0.543 RESID 89 (E): N 118.355 118.355 117.935 0.420 RESID 89 (E): HA 5.100 5.100 4.670 0.430 RESID 89 (E): C 176.719 176.719 173.962 2.757 RESID 89 (E): CA 54.247 54.247 54.632 -0.385 RESID 89 (E): CB 32.863 32.863 34.274 -1.411 RESID 89 (E): H 7.764 7.764 7.430 0.334 RESID 90 (V): N 127.142 127.142 119.746 7.396 RESID 90 (V): HA 4.500 4.500 5.051 -0.551 RESID 90 (V): C 176.838 176.838 175.416 1.422 RESID 90 (V): CA 61.856 61.856 61.122 0.734 RESID 90 (V): CB 33.138 33.138 33.459 -0.321 RESID 90 (V): H 8.830 8.830 8.324 0.506 RESID 91 (S): N 127.859 127.859 123.445 4.414 RESID 91 (S): HA 4.924 4.924 4.749 0.175 RESID 91 (S): C 173.015 173.015 173.583 -0.568 RESID 91 (S): CA 58.118 58.118 57.036 1.082 RESID 91 (S): CB 63.931 63.931 64.702 -0.771 RESID 91 (S): H 9.710 9.710 8.307 1.403 RESID 92 (T): N 122.627 122.627 122.117 0.510 RESID 92 (T): HA 5.682 5.682 5.411 0.271 RESID 92 (T): C 174.480 174.480 174.418 0.062 RESID 92 (T): CA 61.856 61.856 61.419 0.437 RESID 92 (T): CB 70.160 70.160 70.191 -0.031 RESID 92 (T): H 8.864 8.864 8.571 0.293 RESID 93 (V): N 126.698 126.698 125.354 1.344 RESID 93 (V): HA 4.507 4.507 4.414 0.093 RESID 93 (V): C 173.002 173.002 174.967 -1.965 RESID 93 (V): CA 60.654 60.654 61.659 -1.005 RESID 93 (V): CB 35.653 35.653 34.574 1.079 RESID 93 (V): H 8.806 8.806 8.437 0.369 RESID 94 (R): N 126.396 126.396 127.399 -1.003 RESID 94 (R): HA 5.890 5.890 5.299 0.591 RESID 94 (R): C 175.885 175.885 175.442 0.443 RESID 94 (R): CA 54.381 54.381 55.041 -0.660 RESID 94 (R): CB 32.588 32.588 29.914 2.674 RESID 94 (R): H 8.630 8.630 8.694 -0.064 RESID 95 (Y): N 126.390 126.390 125.514 0.876 RESID 95 (Y): HA 4.320 4.320 4.653 -0.333 RESID 95 (Y): C 172.683 172.683 173.641 -0.958 RESID 95 (Y): CA 59.586 59.586 57.535 2.051 RESID 95 (Y): CB 44.453 44.453 41.548 2.905 RESID 95 (Y): H 9.623 9.623 8.044 1.579 RESID 96 (T): N 121.396 121.396 120.420 0.976 RESID 96 (T): HA 4.684 4.684 4.534 0.150 RESID 96 (T): C 172.729 172.729 172.945 -0.216 RESID 96 (T): CA 61.322 61.322 60.469 0.853 RESID 96 (T): CB 70.160 70.160 70.504 -0.344 RESID 96 (T): H 6.742 6.742 7.554 -0.812 RESID 97 (F): N 126.539 126.539 124.435 2.104 RESID 97 (F): HA 4.453 4.453 4.834 -0.381 RESID 97 (F): C 176.075 176.075 176.223 -0.148 RESID 97 (F): CA 58.207 58.207 57.385 0.822 RESID 97 (F): CB 39.908 39.908 40.427 -0.519 RESID 97 (F): H 8.933 8.933 8.603 0.330 RESID 98 (K): N 123.417 123.417 119.352 4.065 RESID 98 (K): HA 4.393 4.393 4.431 -0.038 RESID 98 (K): C 175.939 175.939 175.786 0.153 RESID 98 (K): CA 56.783 56.783 56.672 0.111 RESID 98 (K): CB 32.984 32.984 33.882 -0.898 RESID 98 (K): H 8.604 8.604 8.836 -0.232 RESID 99 (R): N 118.424 118.424 119.798 -1.374 RESID 99 (R): HA 5.020 5.020 4.728 0.292 RESID 99 (R): C 174.332 174.332 173.793 0.539 RESID 99 (R): CA 52.601 52.601 53.143 -0.542 RESID 99 (R): CB 31.600 31.600 29.203 2.397 RESID 99 (R): H 7.801 7.801 7.775 0.026 RESID 100 (P): HA 4.383 4.383 4.343 0.040 RESID 100 (P): C 175.190 175.190 176.637 -1.447 RESID 100 (P): CA 62.568 62.568 62.465 0.103 RESID 100 (P): CB 32.588 32.588 32.221 0.367 RESID 101 (G): N 108.626 108.626 106.054 2.572 RESID 101 (G): C 171.375 171.375 172.022 -0.647 RESID 101 (G): CA 44.103 44.103 44.819 -0.716 RESID 101 (G): H 8.685 8.685 7.697 0.988 RESID 102 (E): N 119.327 119.327 123.233 -3.906 RESID 102 (E): HA 5.151 5.151 4.862 0.289 RESID 102 (E): C 176.066 176.066 175.785 0.281 RESID 102 (E): CA 55.404 55.404 54.726 0.678 RESID 102 (E): CB 31.204 31.204 30.738 0.466 RESID 102 (E): H 8.144 8.144 8.421 -0.277 RESID 103 (Y): N 125.807 125.807 121.354 4.453 RESID 103 (Y): HA 4.646 4.646 4.894 -0.248 RESID 103 (Y): C 174.711 174.711 173.464 1.247 RESID 103 (Y): CA 56.338 56.338 56.209 0.129 RESID 103 (Y): CB 40.189 40.189 41.436 -1.247 RESID 103 (Y): H 9.687 9.687 8.064 1.623 RESID 104 (R): N 124.463 124.463 120.776 3.687 RESID 104 (R): HA 4.627 4.627 4.709 -0.082 RESID 104 (R): C 174.570 174.570 174.308 0.262 RESID 104 (R): CA 56.765 56.765 55.591 1.174 RESID 104 (R): CB 31.698 31.698 31.023 0.675 RESID 104 (R): H 8.902 8.902 8.435 0.467 RESID 105 (I): N 124.589 124.589 122.263 2.326 RESID 105 (I): HA 4.369 4.369 4.449 -0.080 RESID 105 (I): C 175.576 175.576 173.405 2.171 RESID 105 (I): CA 59.935 59.935 61.030 -1.095 RESID 105 (I): CB 39.811 39.811 41.246 -1.435 RESID 105 (I): H 8.289 8.289 8.128 0.161 RESID 106 (I): N 121.777 121.777 125.236 -3.459 RESID 106 (I): HA 5.038 5.038 4.777 0.261 RESID 106 (I): CA 59.223 59.223 60.578 -1.355 RESID 106 (I): CB 42.475 42.475 38.466 4.009 RESID 106 (I): H 8.765 8.765 8.894 -0.129 RESID 109 (Q): HA 4.122 4.122 4.415 -0.293 RESID 109 (Q): C 175.724 175.724 174.275 1.449 RESID 109 (Q): CA 56.472 56.472 55.774 0.698 RESID 109 (Q): CB 29.128 29.128 32.575 -3.447 RESID 110 (Y): N 120.856 120.856 122.085 -1.229 RESID 110 (Y): HA 4.489 4.489 4.838 -0.349 RESID 110 (Y): CA 57.985 57.985 57.485 0.500 RESID 110 (Y): CB 37.927 37.927 38.095 -0.168 RESID 110 (Y): H 8.191 8.191 8.771 -0.580 RESID 111 (C): N 120.561 120.561 120.617 -0.056 RESID 111 (C): HA 4.383 4.383 4.362 0.021 RESID 111 (C): C 174.692 174.692 173.975 0.717 RESID 111 (C): CA 58.617 58.617 58.745 -0.128 RESID 111 (C): CB 27.976 27.976 29.108 -1.132 RESID 111 (C): H 8.166 8.166 8.377 -0.211 RESID 112 (G): N 111.467 111.467 109.828 1.639 RESID 112 (G): C 173.900 173.900 173.441 0.459 RESID 112 (G): CA 45.145 45.145 44.644 0.501 RESID 112 (G): H 8.239 8.239 7.999 0.240 RESID 113 (L): N 122.150 122.150 125.119 -2.969 RESID 113 (L): HA 4.324 4.324 4.216 0.108 RESID 113 (L): C 178.068 178.068 177.127 0.941 RESID 113 (L): CA 55.718 55.718 56.133 -0.415 RESID 113 (L): CB 42.079 42.079 42.558 -0.479 RESID 113 (L): H 8.179 8.179 8.222 -0.043 RESID 114 (G): N 109.278 109.278 111.752 -2.474 RESID 114 (G): C 174.142 174.142 173.366 0.776 RESID 114 (G): CA 45.349 45.349 44.421 0.928 RESID 114 (G): H 8.393 8.393 8.320 0.073 RESID 117 (N): N 120.387 120.387 118.238 2.149 RESID 117 (N): HA 4.678 4.678 4.758 -0.080 RESID 117 (N): C 174.422 174.422 175.359 -0.937 RESID 117 (N): CA 53.179 53.179 53.510 -0.331 RESID 117 (N): CB 39.015 39.015 38.293 0.722 RESID 117 (N): H 8.522 8.522 7.805 0.717 RESID 118 (M): N 120.526 120.526 122.363 -1.837 RESID 118 (M): C 173.321 173.321 174.695 -1.374 RESID 118 (M): CA 55.360 55.360 55.752 -0.391 RESID 118 (M): CB 34.467 34.467 33.187 1.280 RESID 118 (M): H 7.981 7.981 7.688 0.293 RESID 119 (F): N 119.704 119.704 117.954 1.750 RESID 119 (F): HA 5.822 5.822 4.740 1.082 RESID 119 (F): C 174.894 174.894 176.857 -1.963 RESID 119 (F): CA 56.116 56.116 57.551 -1.435 RESID 119 (F): CB 42.377 42.377 39.095 3.282 RESID 119 (F): H 8.068 8.068 8.150 -0.082 RESID 120 (G): N 109.869 109.869 110.823 -0.954 RESID 120 (G): C 172.817 172.817 172.910 -0.093 RESID 120 (G): CA 44.281 44.281 44.718 -0.437 RESID 120 (G): H 8.984 8.984 8.793 0.191 RESID 121 (T): N 115.820 115.820 112.514 3.306 RESID 121 (T): HA 5.068 5.068 4.632 0.436 RESID 121 (T): C 173.062 173.062 172.876 0.186 RESID 121 (T): CA 62.745 62.745 61.315 1.430 RESID 121 (T): CB 72.533 72.533 70.604 1.929 RESID 121 (T): H 8.123 8.123 7.994 0.129 RESID 122 (I): N 127.420 127.420 126.037 1.383 RESID 122 (I): HA 4.835 4.835 4.295 0.540 RESID 122 (I): C 174.260 174.260 173.559 0.701 RESID 122 (I): CA 60.076 60.076 60.938 -0.862 RESID 122 (I): CB 40.399 40.399 42.862 -2.463 RESID 122 (I): H 9.152 9.152 8.762 0.390 RESID 123 (V): N 130.032 130.032 125.901 4.131 RESID 123 (V): HA 4.379 4.379 4.028 0.351 RESID 123 (V): C 174.012 174.012 174.083 -0.071 RESID 123 (V): CA 61.811 61.811 61.109 0.702 RESID 123 (V): CB 33.280 33.280 34.630 -1.350 RESID 123 (V): H 9.601 9.601 8.383 1.218 RESID 124 (V): N 128.765 128.765 129.018 -0.253 RESID 124 (V): HA 4.699 4.699 4.443 0.256 RESID 124 (V): C 177.239 177.239 175.568 1.671 RESID 124 (V): CA 60.565 60.565 59.381 1.184 RESID 124 (V): CB 31.303 31.303 31.490 -0.187 RESID 124 (V): H 9.056 9.056 7.782 1.274 RESID 125 (K): N 129.953 129.953 128.422 1.531 RESID 125 (K): HA 4.341 4.341 4.465 -0.124 RESID 125 (K): C 175.317 175.317 175.934 -0.617 RESID 125 (K): CA 55.449 55.449 54.485 0.964 RESID 125 (K): CB 33.577 33.577 32.466 1.111 RESID 125 (K): H 8.854 8.854 8.601 0.253 N HA C CA CB H RESID 3 (I): 2.716 -0.261 0.261 0.616 0.295 0.100 RESID 4 (P): ----- -0.183 0.318 0.635 -0.493 ----- RESID 5 (A): 3.738 -0.228 1.078 0.333 -0.311 -0.170 RESID 6 (G): -2.009 ----- -0.074 0.371 ----- -0.006 RESID 7 (K): -1.547 -0.408 0.144 0.420 -1.379 -0.315 RESID 8 (L): 7.014 0.245 1.623 -0.624 0.375 -0.085 RESID 9 (E): 5.530 -0.227 -0.355 1.427 -1.571 0.126 RESID 10 (R): 0.494 0.502 -0.331 -0.519 0.996 -0.300 RESID 11 (V): -0.995 -0.039 -0.572 0.310 0.565 0.224 RESID 12 (D): 6.744 -0.087 ----- -1.549 -2.944 0.257 RESID 13 (P): ----- ----- -0.269 0.431 -0.302 ----- RESID 14 (T): -5.901 0.187 1.336 -1.394 0.437 0.396 RESID 15 (T): -1.701 0.219 3.321 0.150 0.906 -0.691 RESID 16 (V): -1.015 0.144 0.388 -0.079 -0.734 -0.190 RESID 17 (R): -0.786 -0.011 -2.224 -1.451 0.100 -0.146 RESID 18 (Q): 0.955 0.008 -0.006 0.700 1.487 -0.350 RESID 19 (E): -0.654 0.150 -0.166 -0.478 0.824 0.127 RESID 20 (G): 1.032 ----- 1.822 -0.287 ----- 0.806 RESID 21 (P): ----- -0.479 -0.234 0.300 -0.948 ----- RESID 22 (W): 1.933 -0.388 -1.711 2.932 0.726 0.596 RESID 23 (A): -0.914 -0.521 -0.631 1.442 -0.945 0.228 RESID 24 (D): -1.508 0.096 1.335 -1.431 -1.334 0.140 RESID 25 (P): ----- -0.174 0.179 -0.163 -0.208 ----- RESID 26 (A): -2.420 0.029 0.779 -0.156 -0.255 -0.080 RESID 27 (Q): 2.272 0.189 -0.346 -0.360 0.281 0.084 RESID 28 (A): -0.880 0.093 -0.759 1.153 1.282 -0.506 RESID 29 (V): -2.476 -0.124 1.086 1.141 -1.545 0.012 RESID 30 (V): 3.775 -0.137 0.373 0.217 -0.902 1.567 RESID 31 (Q): 4.265 -0.029 0.323 -0.285 -1.870 0.368 RESID 32 (T): 2.805 -0.189 -0.681 0.084 -1.502 0.108 RESID 33 (G): 1.073 ----- -1.545 2.141 ----- 0.450 RESID 34 (P): ----- ----- 0.393 1.668 0.421 ----- RESID 35 (N): -2.035 0.736 -0.005 -2.158 1.905 0.111 RESID 36 (Q): 6.141 0.669 -1.393 0.941 3.006 -0.164 RESID 37 (Y): 0.952 0.254 -1.531 -0.110 0.490 0.065 RESID 38 (T): 1.313 0.553 -1.687 -0.705 1.489 0.605 RESID 39 (V): -2.953 1.174 0.292 -2.678 2.027 0.471 RESID 40 (Y): 3.491 -0.359 -1.217 1.956 -1.650 1.131 RESID 41 (V): 4.054 0.611 1.123 -0.954 1.493 -0.221 RESID 42 (L): 0.131 0.010 0.360 -1.228 -0.550 1.093 RESID 43 (A): 2.225 0.393 -1.362 -1.762 -0.362 0.620 RESID 44 (F): 1.534 0.326 -1.597 -2.513 1.148 0.292 RESID 45 (A): -0.376 -0.813 0.318 -6.079 -2.909 0.991 RESID 46 (F): 7.923 0.555 -2.218 3.264 2.213 -0.416 RESID 47 (G): 2.190 ----- -4.724 0.302 ----- 0.078 RESID 48 (Y): -0.829 0.640 1.506 -1.597 0.881 -0.288 RESID 49 (Q): -1.253 -0.081 ----- -1.136 2.335 1.005 RESID 50 (P): ----- 0.221 -1.475 -0.056 2.230 ----- RESID 51 (N): -3.954 0.065 ----- -0.607 1.045 -0.207 RESID 52 (P): ----- 0.766 1.443 0.689 2.834 ----- RESID 53 (I): -2.488 -0.331 -0.451 2.376 -0.213 0.126 RESID 54 (E): 2.389 0.872 0.814 -0.219 -0.912 0.071 RESID 55 (V): -9.127 0.169 -1.519 -1.910 1.135 -0.545 RESID 56 (P): ----- -0.110 0.255 -0.437 0.411 ----- RESID 57 (Q): -3.471 -0.286 -0.161 0.404 -0.802 0.525 RESID 58 (G): 3.939 ----- -0.809 1.045 ----- 0.394 RESID 59 (A): 0.491 0.022 1.420 -0.081 -1.131 -0.360 RESID 60 (E): 4.232 0.032 -1.650 0.119 -0.566 -0.007 RESID 61 (I): 8.644 0.259 0.376 -1.536 -3.805 0.707 RESID 62 (V): 0.315 -0.508 0.099 0.539 -0.245 -0.054 RESID 63 (F): -3.400 0.495 0.253 -1.398 -0.518 0.840 RESID 64 (K): 0.954 -0.328 0.034 -1.034 -1.074 0.210 RESID 65 (I): -0.227 0.422 0.420 -0.664 0.639 1.172 RESID 66 (T): 1.701 -0.045 -1.320 -0.278 0.820 0.066 RESID 67 (S): -5.632 1.226 1.815 -4.516 0.752 -1.334 RESID 68 (P): ----- 0.582 -1.449 -2.110 0.514 ----- RESID 69 (D): 3.714 -0.047 -0.559 1.370 0.890 0.123 RESID 70 (V): 6.044 0.055 1.139 -0.450 0.244 3.327 RESID 71 (I): 4.201 -0.126 ----- 1.599 -3.431 -0.487 RESID 73 (G): ----- ----- -0.252 0.479 ----- ----- RESID 74 (F): 3.746 -0.725 -2.974 3.993 0.390 1.327 RESID 75 (H): 4.579 0.392 -0.957 -2.202 -2.963 -0.205 RESID 76 (V): 1.451 0.225 0.324 1.002 -4.744 -2.060 RESID 77 (E): 7.750 -0.253 -0.901 1.710 0.436 0.549 RESID 78 (G): 3.024 ----- -0.083 -0.705 ----- -0.712 RESID 79 (T): -8.096 0.408 -0.486 -0.879 1.253 -0.121 RESID 80 (N): -7.281 0.194 1.440 -1.609 -0.417 -0.993 RESID 81 (I): -2.483 -0.389 2.978 1.838 0.053 0.437 RESID 82 (N): 3.803 -0.109 -1.306 2.938 0.236 0.683 RESID 83 (V): 1.332 0.293 -0.416 -0.619 3.148 0.429 RESID 84 (E): -0.603 0.100 0.119 0.667 -0.315 0.025 RESID 85 (V): 2.686 -0.263 -0.788 0.894 -1.410 0.470 RESID 86 (L): 3.455 -0.033 ----- -0.098 1.218 0.583 RESID 87 (P): ----- 0.434 0.922 -0.668 -0.798 ----- RESID 88 (G): 2.142 ----- 0.033 0.070 ----- 0.543 RESID 89 (E): 0.420 0.430 2.757 -0.385 -1.411 0.334 RESID 90 (V): 7.396 -0.551 1.422 0.734 -0.321 0.506 RESID 91 (S): 4.414 0.175 -0.568 1.082 -0.771 1.403 RESID 92 (T): 0.510 0.271 0.062 0.437 -0.031 0.293 RESID 93 (V): 1.344 0.093 -1.965 -1.005 1.079 0.369 RESID 94 (R): -1.003 0.591 0.443 -0.660 2.674 -0.064 RESID 95 (Y): 0.876 -0.333 -0.958 2.051 2.905 1.579 RESID 96 (T): 0.976 0.150 -0.216 0.853 -0.344 -0.812 RESID 97 (F): 2.104 -0.381 -0.148 0.822 -0.519 0.330 RESID 98 (K): 4.065 -0.038 0.153 0.111 -0.898 -0.232 RESID 99 (R): -1.374 0.292 0.539 -0.542 2.397 0.026 RESID 100 (P): ----- 0.040 -1.447 0.103 0.367 ----- RESID 101 (G): 2.572 ----- -0.647 -0.716 ----- 0.988 RESID 102 (E): -3.906 0.289 0.281 0.678 0.466 -0.277 RESID 103 (Y): 4.453 -0.248 1.247 0.129 -1.247 1.623 RESID 104 (R): 3.687 -0.082 0.262 1.174 0.675 0.467 RESID 105 (I): 2.326 -0.080 2.171 -1.095 -1.435 0.161 RESID 106 (I): -3.459 0.261 ----- -1.355 4.009 -0.129 RESID 109 (Q): ----- -0.293 1.449 0.698 -3.447 ----- RESID 110 (Y): -1.229 -0.349 ----- 0.500 -0.168 -0.580 RESID 111 (C): -0.056 0.021 0.717 -0.128 -1.132 -0.211 RESID 112 (G): 1.639 ----- 0.459 0.501 ----- 0.240 RESID 113 (L): -2.969 0.108 0.941 -0.415 -0.479 -0.043 RESID 114 (G): -2.474 ----- 0.776 0.928 ----- 0.073 RESID 117 (N): 2.149 -0.080 -0.937 -0.331 0.722 0.717 RESID 118 (M): -1.837 ----- -1.374 -0.391 1.280 0.293 RESID 119 (F): 1.750 1.082 -1.963 -1.435 3.282 -0.082 RESID 120 (G): -0.954 ----- -0.093 -0.437 ----- 0.191 RESID 121 (T): 3.306 0.436 0.186 1.430 1.929 0.129 RESID 122 (I): 1.383 0.540 0.701 -0.862 -2.463 0.390 RESID 123 (V): 4.131 0.351 -0.071 0.702 -1.350 1.218 RESID 124 (V): -0.253 0.256 1.671 1.184 -0.187 1.274 RESID 125 (K): 1.531 -0.124 -0.617 0.964 1.111 0.253 DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 126 Average Difference: -1.172 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 126 Average Difference: -0.098 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 112 Average Difference: 0.025 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 119 Average Difference: 0.018 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 107 Average Difference: -0.048 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 126 Average Difference: -0.238 +/- 0.711 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 119.195 6.942 RESID 2 (V): HA 4.026 4.026 4.389 -0.363 RESID 2 (V): C 176.484 176.484 175.565 0.919 RESID 2 (V): CA 62.568 62.568 61.921 0.647 RESID 2 (V): CB 32.391 32.391 33.014 -0.623 RESID 2 (V): H 8.035 8.035 7.707 0.328 RESID 3 (I): N 124.059 124.059 121.073 2.986 RESID 3 (I): HA 4.495 4.495 4.623 -0.128 RESID 3 (I): C 174.606 174.606 174.829 -0.223 RESID 3 (I): CA 58.385 58.385 59.731 -1.346 RESID 3 (I): CB 38.521 38.521 38.341 0.180 RESID 3 (I): H 7.856 7.856 8.219 -0.363 RESID 4 (P): HA 4.373 4.373 4.524 -0.151 RESID 4 (P): C 176.585 176.585 175.783 0.802 RESID 4 (P): CA 63.190 63.190 63.110 0.080 RESID 4 (P): CB 31.964 31.964 32.899 -0.935 RESID 5 (A): N 125.371 125.371 123.308 2.063 RESID 5 (A): HA 4.287 4.287 4.437 -0.150 RESID 5 (A): C 178.454 178.454 178.651 -0.197 RESID 5 (A): CA 52.735 52.735 52.288 0.447 RESID 5 (A): CB 19.043 19.043 19.133 -0.090 RESID 5 (A): H 8.458 8.458 8.491 -0.033 RESID 6 (G): N 108.626 108.626 107.808 0.818 RESID 6 (G): C 173.996 173.996 174.600 -0.604 RESID 6 (G): CA 45.171 45.171 45.123 0.048 RESID 6 (G): H 8.378 8.378 8.272 0.106 RESID 7 (K): N 121.320 121.320 119.335 1.985 RESID 7 (K): HA 4.329 4.329 4.575 -0.246 RESID 7 (K): C 176.362 176.362 177.123 -0.761 RESID 7 (K): CA 56.116 56.116 55.273 0.843 RESID 7 (K): CB 32.984 32.984 34.635 -1.651 RESID 7 (K): H 7.976 7.976 7.615 0.361 RESID 8 (L): N 124.548 124.548 119.314 5.234 RESID 8 (L): HA 4.391 4.391 4.426 -0.035 RESID 8 (L): C 176.772 176.772 176.299 0.473 RESID 8 (L): CA 55.182 55.182 54.858 0.324 RESID 8 (L): CB 42.475 42.475 42.453 0.022 RESID 8 (L): H 8.283 8.283 8.117 0.166 RESID 9 (E): N 124.888 124.888 119.886 5.002 RESID 9 (E): HA 4.390 4.390 4.293 0.097 RESID 9 (E): C 174.919 174.919 175.958 -1.039 RESID 9 (E): CA 56.472 56.472 56.856 -0.384 RESID 9 (E): CB 30.611 30.611 30.477 0.134 RESID 9 (E): H 8.679 8.679 8.671 0.008 RESID 10 (R): N 123.557 123.557 124.064 -0.507 RESID 10 (R): HA 4.972 4.972 4.435 0.537 RESID 10 (R): C 175.727 175.727 175.830 -0.103 RESID 10 (R): CA 55.085 55.085 55.776 -0.691 RESID 10 (R): CB 32.545 32.545 32.103 0.442 RESID 10 (R): H 8.248 8.248 8.527 -0.279 RESID 11 (V): N 118.077 118.077 117.738 0.339 RESID 11 (V): HA 4.380 4.380 4.364 0.016 RESID 11 (V): C 173.297 173.297 173.624 -0.327 RESID 11 (V): CA 59.586 59.586 60.863 -1.277 RESID 11 (V): CB 34.763 34.763 36.673 -1.910 RESID 11 (V): H 8.039 8.039 8.380 -0.341 RESID 12 (D): N 123.786 123.786 116.615 7.171 RESID 12 (D): HA 4.951 4.951 4.880 0.071 RESID 12 (D): CA 50.599 50.599 51.663 -1.064 RESID 12 (D): CB 41.388 41.388 41.563 -0.175 RESID 12 (D): H 8.313 8.313 8.070 0.243 RESID 13 (P): C 177.705 177.705 177.638 0.067 RESID 13 (P): CA 64.739 64.739 64.198 0.541 RESID 13 (P): CB 31.622 31.622 31.932 -0.310 RESID 14 (T): N 109.188 109.188 115.125 -5.937 RESID 14 (T): HA 4.252 4.252 4.068 0.184 RESID 14 (T): C 176.733 176.733 175.347 1.386 RESID 14 (T): CA 63.996 63.996 65.216 -1.220 RESID 14 (T): CB 69.270 69.270 68.993 0.277 RESID 14 (T): H 8.413 8.413 7.906 0.507 RESID 15 (T): N 108.904 108.904 108.379 0.525 RESID 15 (T): HA 4.733 4.733 4.519 0.214 RESID 15 (T): C 177.174 177.174 173.919 3.255 RESID 15 (T): CA 61.589 61.589 61.269 0.320 RESID 15 (T): CB 70.654 70.654 70.598 0.056 RESID 15 (T): H 7.413 7.413 7.904 -0.491 RESID 16 (V): N 122.387 122.387 123.524 -1.137 RESID 16 (V): HA 4.198 4.198 3.994 0.204 RESID 16 (V): C 175.683 175.683 175.245 0.438 RESID 16 (V): CA 64.452 64.452 63.788 0.664 RESID 16 (V): CB 31.501 31.501 32.167 -0.666 RESID 16 (V): H 7.143 7.143 7.432 -0.289 RESID 17 (R): N 115.917 115.917 116.226 -0.309 RESID 17 (R): HA 4.271 4.271 4.441 -0.170 RESID 17 (R): C 175.861 175.861 178.349 -2.488 RESID 17 (R): CA 57.050 57.050 57.515 -0.465 RESID 17 (R): CB 30.026 30.026 29.866 0.160 RESID 17 (R): H 8.227 8.227 8.336 -0.109 RESID 18 (Q): N 117.044 117.044 117.931 -0.887 RESID 18 (Q): HA 4.399 4.399 4.396 0.003 RESID 18 (Q): C 175.506 175.506 175.408 0.098 RESID 18 (Q): CA 57.139 57.139 56.795 0.343 RESID 18 (Q): CB 30.809 30.809 29.676 1.133 RESID 18 (Q): H 7.765 7.765 8.000 -0.235 RESID 19 (E): N 118.659 118.659 118.956 -0.297 RESID 19 (E): HA 4.559 4.559 4.422 0.137 RESID 19 (E): C 175.081 175.081 175.115 -0.034 RESID 19 (E): CA 55.182 55.182 55.706 -0.524 RESID 19 (E): CB 32.391 32.391 31.387 1.004 RESID 19 (E): H 8.070 8.070 8.005 0.065 RESID 20 (G): N 113.694 113.694 112.872 0.822 RESID 20 (G): C 174.150 174.150 172.307 1.843 RESID 20 (G): CA 44.548 44.548 44.939 -0.391 RESID 20 (G): H 8.933 8.933 8.192 0.741 RESID 21 (P): HA 3.673 3.673 4.074 -0.401 RESID 21 (P): C 176.703 176.703 176.574 0.129 RESID 21 (P): CA 64.881 64.881 64.635 0.246 RESID 21 (P): CB 30.037 30.037 31.070 -1.033 RESID 22 (W): N 117.898 117.898 118.176 -0.278 RESID 22 (W): HA 4.315 4.315 4.661 -0.346 RESID 22 (W): C 174.965 174.965 177.103 -2.138 RESID 22 (W): CA 60.521 60.521 58.377 2.144 RESID 22 (W): CB 29.271 29.271 28.495 0.776 RESID 22 (W): H 8.759 8.759 8.029 0.730 RESID 23 (A): N 120.887 120.887 122.270 -1.383 RESID 23 (A): HA 3.924 3.924 4.389 -0.465 RESID 23 (A): C 177.520 177.520 178.066 -0.546 RESID 23 (A): CA 54.781 54.781 53.312 1.469 RESID 23 (A): CB 18.548 18.548 19.263 -0.715 RESID 23 (A): H 7.232 7.232 7.597 -0.365 RESID 24 (D): N 115.176 115.176 117.283 -2.107 RESID 24 (D): HA 5.186 5.186 5.000 0.186 RESID 24 (D): C 176.860 176.860 176.177 0.683 RESID 24 (D): CA 49.620 49.620 51.563 -1.943 RESID 24 (D): CB 41.487 41.487 42.204 -0.717 RESID 24 (D): H 7.718 7.718 7.527 0.192 RESID 25 (P): HA 4.299 4.299 4.375 -0.076 RESID 25 (P): C 177.445 177.445 177.544 -0.099 RESID 25 (P): CA 64.481 64.481 64.934 -0.453 RESID 25 (P): CB 31.896 31.896 32.143 -0.247 RESID 26 (A): N 120.150 120.150 120.453 -0.303 RESID 26 (A): HA 4.305 4.305 4.258 0.047 RESID 26 (A): C 179.061 179.061 178.330 0.731 RESID 26 (A): CA 53.847 53.847 53.893 -0.046 RESID 26 (A): CB 18.252 18.252 18.135 0.117 RESID 26 (A): H 8.158 8.158 8.018 0.140 RESID 27 (Q): N 117.617 117.617 116.789 0.828 RESID 27 (Q): HA 4.695 4.695 4.286 0.409 RESID 27 (Q): C 175.309 175.309 176.201 -0.892 RESID 27 (Q): CA 54.258 54.258 54.608 -0.351 RESID 27 (Q): CB 28.732 28.732 27.931 0.801 RESID 27 (Q): H 7.732 7.732 7.459 0.273 RESID 28 (A): N 122.069 122.069 123.453 -1.384 RESID 28 (A): HA 4.381 4.381 4.198 0.183 RESID 28 (A): C 176.358 176.358 177.508 -1.150 RESID 28 (A): CA 55.582 55.582 54.439 1.143 RESID 28 (A): CB 20.921 20.921 19.297 1.624 RESID 28 (A): H 6.996 6.996 7.399 -0.403 RESID 29 (V): N 114.478 114.478 118.201 -3.723 RESID 29 (V): HA 4.707 4.707 4.360 0.347 RESID 29 (V): C 176.252 176.252 175.689 0.563 RESID 29 (V): CA 61.989 61.989 62.780 -0.791 RESID 29 (V): CB 31.600 31.600 31.412 0.188 RESID 29 (V): H 7.868 7.868 8.065 -0.197 RESID 30 (V): N 129.718 129.718 127.309 2.409 RESID 30 (V): HA 4.387 4.387 4.421 -0.034 RESID 30 (V): C 175.107 175.107 175.392 -0.285 RESID 30 (V): CA 60.743 60.743 59.976 0.767 RESID 30 (V): CB 35.258 35.258 35.281 -0.023 RESID 30 (V): H 9.556 9.556 8.392 1.164 RESID 31 (Q): N 129.372 129.372 127.025 2.347 RESID 31 (Q): HA 4.141 4.141 4.326 -0.185 RESID 31 (Q): C 176.413 176.413 175.788 0.625 RESID 31 (Q): CA 57.050 57.050 57.238 -0.188 RESID 31 (Q): CB 27.051 27.051 28.381 -1.330 RESID 31 (Q): H 9.153 9.153 8.879 0.274 RESID 32 (T): N 119.775 119.775 119.540 0.235 RESID 32 (T): HA 4.392 4.392 4.496 -0.104 RESID 32 (T): C 174.102 174.102 174.419 -0.317 RESID 32 (T): CA 61.678 61.678 61.481 0.197 RESID 32 (T): CB 68.775 68.775 69.901 -1.126 RESID 32 (T): H 8.266 8.266 8.087 0.179 RESID 33 (G): N 111.761 111.761 109.436 2.325 RESID 33 (G): C 170.586 170.586 173.108 -2.522 RESID 33 (G): CA 45.082 45.082 42.861 2.221 RESID 33 (G): H 7.997 7.997 7.399 0.598 RESID 34 (P): C 176.674 176.674 176.213 0.461 RESID 34 (P): CA 64.881 64.881 64.292 0.589 RESID 34 (P): CB 31.361 31.361 32.014 -0.653 RESID 35 (N): N 117.681 117.681 115.293 2.388 RESID 35 (N): HA 4.854 4.854 4.787 0.067 RESID 35 (N): C 173.262 173.262 173.042 0.220 RESID 35 (N): CA 52.123 52.123 52.810 -0.687 RESID 35 (N): CB 39.756 39.756 39.303 0.453 RESID 35 (N): H 8.649 8.649 8.161 0.488 RESID 36 (Q): N 119.276 119.276 115.487 3.789 RESID 36 (Q): HA 5.567 5.567 5.108 0.459 RESID 36 (Q): C 173.292 173.292 173.088 0.204 RESID 36 (Q): CA 54.603 54.603 54.544 0.059 RESID 36 (Q): CB 33.874 33.874 32.602 1.272 RESID 36 (Q): H 6.953 6.953 7.069 -0.116 RESID 37 (Y): N 125.339 125.339 117.353 7.986 RESID 37 (Y): HA 5.064 5.064 5.047 0.017 RESID 37 (Y): C 174.321 174.321 175.207 -0.886 RESID 37 (Y): CA 56.472 56.472 56.782 -0.310 RESID 37 (Y): CB 40.696 40.696 42.593 -1.897 RESID 37 (Y): H 8.898 8.898 8.886 0.012 RESID 38 (T): N 121.935 121.935 120.027 1.908 RESID 38 (T): HA 5.098 5.098 4.526 0.572 RESID 38 (T): C 172.253 172.253 173.366 -1.113 RESID 38 (T): CA 61.589 61.589 62.467 -0.878 RESID 38 (T): CB 69.764 69.764 69.474 0.290 RESID 38 (T): H 9.592 9.592 8.783 0.809 RESID 39 (V): N 126.189 126.189 126.864 -0.675 RESID 39 (V): HA 5.101 5.101 4.237 0.864 RESID 39 (V): C 174.612 174.612 174.555 0.057 RESID 39 (V): CA 59.631 59.631 60.139 -0.508 RESID 39 (V): CB 34.071 34.071 32.725 1.346 RESID 39 (V): H 8.710 8.710 8.511 0.199 RESID 40 (Y): N 130.243 130.243 125.529 4.714 RESID 40 (Y): HA 4.641 4.641 4.824 -0.183 RESID 40 (Y): C 174.840 174.840 175.774 -0.934 RESID 40 (Y): CA 58.652 58.652 56.762 1.890 RESID 40 (Y): CB 36.840 36.840 38.530 -1.690 RESID 40 (Y): H 9.139 9.139 8.321 0.818 RESID 41 (V): N 124.415 124.415 120.750 3.665 RESID 41 (V): HA 5.340 5.340 4.715 0.625 RESID 41 (V): C 175.680 175.680 174.416 1.264 RESID 41 (V): CA 60.254 60.254 61.011 -0.757 RESID 41 (V): CB 34.862 34.862 33.545 1.317 RESID 41 (V): H 8.686 8.686 8.840 -0.154 RESID 42 (L): N 129.148 129.148 129.106 0.042 RESID 42 (L): HA 5.146 5.146 4.835 0.311 RESID 42 (L): C 175.161 175.161 175.010 0.151 RESID 42 (L): CA 52.779 52.779 53.570 -0.791 RESID 42 (L): CB 45.639 45.639 44.895 0.744 RESID 42 (L): H 9.694 9.694 8.625 1.069 RESID 43 (A): N 130.434 130.434 126.702 3.732 RESID 43 (A): HA 4.722 4.722 4.217 0.505 RESID 43 (A): C 173.292 173.292 174.720 -1.428 RESID 43 (A): CA 50.154 50.154 51.573 -1.419 RESID 43 (A): CB 20.130 20.130 22.020 -1.890 RESID 43 (A): H 8.679 8.679 8.106 0.573 RESID 44 (F): N 118.472 118.472 119.258 -0.786 RESID 44 (F): HA 5.209 5.209 4.921 0.288 RESID 44 (F): C 172.698 172.698 173.471 -0.773 RESID 44 (F): CA 54.125 54.125 56.389 -2.264 RESID 44 (F): CB 42.673 42.673 41.297 1.376 RESID 44 (F): H 7.756 7.756 7.484 0.272 RESID 45 (A): N 122.901 122.901 122.677 0.224 RESID 45 (A): HA 3.413 3.413 4.503 -1.090 RESID 45 (A): C 177.267 177.267 177.084 0.183 RESID 45 (A): CA 46.283 46.283 52.685 -6.402 RESID 45 (A): CB 15.780 15.780 18.903 -3.123 RESID 45 (A): H 9.739 9.739 8.726 1.013 RESID 46 (F): N 128.515 128.515 118.177 10.338 RESID 46 (F): HA 5.220 5.220 4.364 0.856 RESID 46 (F): C 173.387 173.387 176.991 -3.604 RESID 46 (F): CA 60.031 60.031 59.022 1.009 RESID 46 (F): CB 40.399 40.399 38.963 1.436 RESID 46 (F): H 7.994 7.994 8.485 -0.491 RESID 47 (G): N 113.741 113.741 105.672 8.069 RESID 47 (G): C 167.774 167.774 173.383 -5.609 RESID 47 (G): CA 45.235 45.235 45.670 -0.435 RESID 47 (G): H 7.796 7.796 8.373 -0.577 RESID 48 (Y): N 119.637 119.637 121.077 -1.440 RESID 48 (Y): HA 5.338 5.338 4.907 0.431 RESID 48 (Y): C 175.042 175.042 174.324 0.718 RESID 48 (Y): CA 56.294 56.294 57.757 -1.463 RESID 48 (Y): CB 41.962 41.962 40.848 1.114 RESID 48 (Y): H 8.370 8.370 8.494 -0.124 RESID 49 (Q): N 121.776 121.776 123.932 -2.156 RESID 49 (Q): HA 4.817 4.817 4.645 0.172 RESID 49 (Q): CA 52.334 52.334 52.968 -0.634 RESID 49 (Q): CB 33.874 33.874 28.883 4.991 RESID 49 (Q): H 9.163 9.163 7.598 1.565 RESID 50 (P): HA 4.742 4.742 4.327 0.415 RESID 50 (P): C 174.271 174.271 176.153 -1.882 RESID 50 (P): CA 62.790 62.790 62.565 0.226 RESID 50 (P): CB 34.665 34.665 32.458 2.207 RESID 51 (N): N 113.755 113.755 116.371 -2.616 RESID 51 (N): HA 5.080 5.080 4.948 0.132 RESID 51 (N): CA 50.999 50.999 51.511 -0.512 RESID 51 (N): CB 40.696 40.696 38.853 1.843 RESID 51 (N): H 8.229 8.229 8.415 -0.186 RESID 52 (P): HA 5.271 5.271 4.447 0.824 RESID 52 (P): C 176.525 176.525 175.877 0.648 RESID 52 (P): CA 63.591 63.591 62.798 0.793 RESID 52 (P): CB 34.907 34.907 30.085 4.822 RESID 53 (I): N 120.452 120.452 123.835 -3.383 RESID 53 (I): HA 4.066 4.066 4.213 -0.147 RESID 53 (I): C 174.236 174.236 174.829 -0.593 RESID 53 (I): CA 61.500 61.500 60.673 0.827 RESID 53 (I): CB 39.905 39.905 40.045 -0.140 RESID 53 (I): H 8.321 8.321 8.235 0.086 RESID 54 (E): N 129.279 129.279 127.836 1.443 RESID 54 (E): HA 5.467 5.467 4.641 0.826 RESID 54 (E): C 175.598 175.598 174.728 0.870 RESID 54 (E): CA 55.004 55.004 54.847 0.157 RESID 54 (E): CB 30.907 30.907 33.173 -2.266 RESID 54 (E): H 8.458 8.458 8.486 -0.028 RESID 55 (V): N 115.767 115.767 124.008 -8.241 RESID 55 (V): HA 4.656 4.656 4.577 0.079 RESID 55 (V): C 172.453 172.453 173.123 -0.670 RESID 55 (V): CA 56.739 56.739 58.112 -1.373 RESID 55 (V): CB 33.972 33.972 34.211 -0.239 RESID 55 (V): H 8.492 8.492 8.283 0.209 RESID 56 (P): HA 4.667 4.667 4.743 -0.076 RESID 56 (P): C 177.445 177.445 176.905 0.540 RESID 56 (P): CA 61.678 61.678 62.437 -0.759 RESID 56 (P): CB 31.995 31.995 31.673 0.322 RESID 57 (Q): N 122.020 122.020 124.346 -2.326 RESID 57 (Q): HA 3.890 3.890 4.058 -0.168 RESID 57 (Q): C 176.735 176.735 176.653 0.082 RESID 57 (Q): CA 56.872 56.872 56.477 0.395 RESID 57 (Q): CB 27.842 27.842 28.771 -0.929 RESID 57 (Q): H 8.466 8.466 8.443 0.023 RESID 58 (G): N 112.805 112.805 111.064 1.741 RESID 58 (G): C 172.686 172.686 173.367 -0.681 RESID 58 (G): CA 46.372 46.372 45.043 1.329 RESID 58 (G): H 8.713 8.713 8.849 -0.136 RESID 59 (A): N 122.839 122.839 125.277 -2.438 RESID 59 (A): HA 4.551 4.551 4.661 -0.110 RESID 59 (A): C 176.659 176.659 176.900 -0.241 RESID 59 (A): CA 50.732 50.732 50.792 -0.060 RESID 59 (A): CB 20.724 20.724 21.394 -0.670 RESID 59 (A): H 6.982 6.982 7.409 -0.427 RESID 60 (E): N 123.390 123.390 120.794 2.596 RESID 60 (E): HA 4.307 4.307 4.309 -0.002 RESID 60 (E): C 173.876 173.876 175.445 -1.569 RESID 60 (E): CA 56.828 56.828 56.886 -0.058 RESID 60 (E): CB 30.314 30.314 30.967 -0.653 RESID 60 (E): H 8.260 8.260 8.395 -0.135 RESID 61 (I): N 130.883 130.883 122.511 8.372 RESID 61 (I): HA 4.822 4.822 4.741 0.081 RESID 61 (I): C 175.267 175.267 175.672 -0.405 RESID 61 (I): CA 57.423 57.423 58.803 -1.380 RESID 61 (I): CB 35.752 35.752 39.232 -3.480 RESID 61 (I): H 9.103 9.103 8.527 0.576 RESID 62 (V): N 127.879 127.879 128.180 -0.301 RESID 62 (V): HA 4.348 4.348 4.748 -0.400 RESID 62 (V): C 175.598 175.598 175.684 -0.086 RESID 62 (V): CA 60.743 60.743 61.347 -0.604 RESID 62 (V): CB 31.204 31.204 31.914 -0.710 RESID 62 (V): H 8.992 8.992 8.954 0.038 RESID 63 (F): N 125.354 125.354 129.630 -4.276 RESID 63 (F): HA 4.993 4.993 4.459 0.534 RESID 63 (F): C 175.507 175.507 174.931 0.576 RESID 63 (F): CA 57.807 57.807 59.622 -1.815 RESID 63 (F): CB 39.608 39.608 40.012 -0.404 RESID 63 (F): H 9.521 9.521 8.554 0.967 RESID 64 (K): N 123.471 123.471 122.769 0.702 RESID 64 (K): HA 5.093 5.093 5.052 0.041 RESID 64 (K): C 175.877 175.877 175.352 0.525 RESID 64 (K): CA 54.381 54.381 55.380 -0.999 RESID 64 (K): CB 33.069 33.069 33.760 -0.691 RESID 64 (K): H 8.977 8.977 8.533 0.444 RESID 65 (I): N 125.792 125.792 125.879 -0.087 RESID 65 (I): HA 5.803 5.803 5.072 0.731 RESID 65 (I): C 175.724 175.724 175.152 0.572 RESID 65 (I): CA 59.764 59.764 60.467 -0.703 RESID 65 (I): CB 41.388 41.388 40.255 1.133 RESID 65 (I): H 9.390 9.390 8.438 0.952 RESID 66 (T): N 119.455 119.455 121.009 -1.554 RESID 66 (T): HA 4.583 4.583 4.214 0.369 RESID 66 (T): C 170.978 170.978 172.323 -1.345 RESID 66 (T): CA 61.233 61.233 61.130 0.103 RESID 66 (T): CB 70.456 70.456 69.519 0.937 RESID 66 (T): H 8.176 8.176 7.793 0.383 RESID 67 (S): N 115.523 115.523 121.812 -6.289 RESID 67 (S): HA 6.316 6.316 5.174 1.142 RESID 67 (S): C 174.516 174.516 172.670 1.846 RESID 67 (S): CA 51.222 51.222 55.168 -3.946 RESID 67 (S): CB 66.501 66.501 65.445 1.056 RESID 67 (S): H 7.190 7.190 8.304 -1.114 RESID 68 (P): HA 4.828 4.828 4.340 0.487 RESID 68 (P): C 174.360 174.360 175.799 -1.439 RESID 68 (P): CA 62.568 62.568 64.721 -2.153 RESID 68 (P): CB 32.489 32.489 32.080 0.409 RESID 69 (D): N 120.505 120.505 117.950 2.555 RESID 69 (D): HA 4.748 4.748 4.880 -0.132 RESID 69 (D): C 173.775 173.775 174.273 -0.498 RESID 69 (D): CA 55.449 55.449 54.229 1.220 RESID 69 (D): CB 41.981 41.981 40.707 1.274 RESID 69 (D): H 8.594 8.594 8.528 0.066 RESID 70 (V): N 120.074 120.074 115.601 4.473 RESID 70 (V): HA 4.574 4.574 4.314 0.260 RESID 70 (V): C 174.866 174.866 174.447 0.419 RESID 70 (V): CA 59.231 59.231 60.157 -0.926 RESID 70 (V): CB 35.060 35.060 35.185 -0.125 RESID 70 (V): H 10.855 10.855 7.631 3.224 RESID 71 (I): N 121.272 121.272 121.664 -0.392 RESID 71 (I): HA 4.438 4.438 3.979 0.459 RESID 71 (I): CA 62.434 62.434 61.284 1.150 RESID 71 (I): CB 38.521 38.521 37.748 0.773 RESID 71 (I): H 7.670 7.670 8.109 -0.439 RESID 73 (G): C 172.580 172.580 172.618 -0.038 RESID 73 (G): CA 44.414 44.414 44.333 0.081 RESID 74 (F): N 123.714 123.714 117.244 6.470 RESID 74 (F): HA 4.285 4.285 4.957 -0.672 RESID 74 (F): C 171.502 171.502 173.723 -2.221 RESID 74 (F): CA 58.697 58.697 55.557 3.140 RESID 74 (F): CB 40.795 40.795 41.441 -0.647 RESID 74 (F): H 8.712 8.712 7.403 1.309 RESID 75 (H): N 124.835 124.835 121.559 3.276 RESID 75 (H): HA 5.458 5.458 4.788 0.670 RESID 75 (H): C 172.817 172.817 173.118 -0.301 RESID 75 (H): CA 52.423 52.423 55.187 -2.764 RESID 75 (H): CB 29.523 29.523 32.554 -3.031 RESID 75 (H): H 7.786 7.786 8.751 -0.965 RESID 76 (V): N 124.569 124.569 122.936 1.633 RESID 76 (V): HA 4.293 4.293 3.907 0.386 RESID 76 (V): C 175.843 175.843 175.237 0.606 RESID 76 (V): CA 60.699 60.699 60.008 0.691 RESID 76 (V): CB 30.368 30.368 34.499 -4.131 RESID 76 (V): H 6.558 6.558 8.098 -1.540 RESID 77 (E): N 132.091 132.091 126.367 5.724 RESID 77 (E): HA 3.889 3.889 4.175 -0.286 RESID 77 (E): C 176.941 176.941 177.710 -0.769 RESID 77 (E): CA 58.697 58.697 56.425 2.272 RESID 77 (E): CB 30.215 30.215 29.973 0.242 RESID 77 (E): H 8.977 8.977 8.121 0.856 RESID 78 (G): N 111.143 111.143 108.157 2.986 RESID 78 (G): C 174.152 174.152 174.414 -0.262 RESID 78 (G): CA 45.260 45.260 46.154 -0.894 RESID 78 (G): H 8.052 8.052 8.946 -0.894 RESID 79 (T): N 109.705 109.705 116.504 -6.799 RESID 79 (T): HA 4.949 4.949 4.580 0.369 RESID 79 (T): C 173.397 173.397 173.648 -0.251 RESID 79 (T): CA 60.076 60.076 60.623 -0.547 RESID 79 (T): CB 72.829 72.829 71.151 1.678 RESID 79 (T): H 7.810 7.810 8.054 -0.244 RESID 80 (N): N 116.427 116.427 120.660 -4.233 RESID 80 (N): HA 4.920 4.920 5.011 -0.091 RESID 80 (N): C 175.665 175.665 174.175 1.490 RESID 80 (N): CA 52.023 52.023 52.662 -0.639 RESID 80 (N): CB 37.532 37.532 38.064 -0.532 RESID 80 (N): H 7.856 7.856 8.738 -0.882 RESID 81 (I): N 121.552 121.552 122.375 -0.823 RESID 81 (I): HA 3.797 3.797 4.166 -0.369 RESID 81 (I): C 176.564 176.564 174.694 1.870 RESID 81 (I): CA 62.523 62.523 61.852 0.671 RESID 81 (I): CB 38.101 38.101 38.777 -0.676 RESID 81 (I): H 8.493 8.493 7.676 0.817 RESID 82 (N): N 131.507 131.507 127.826 3.681 RESID 82 (N): HA 5.151 5.151 4.932 0.219 RESID 82 (N): C 173.025 173.025 174.238 -1.213 RESID 82 (N): CA 54.267 54.267 51.795 2.472 RESID 82 (N): CB 39.806 39.806 38.332 1.474 RESID 82 (N): H 8.911 8.911 8.665 0.246 RESID 83 (V): N 120.866 120.866 117.586 3.280 RESID 83 (V): HA 4.665 4.665 4.421 0.244 RESID 83 (V): C 173.954 173.954 174.502 -0.548 RESID 83 (V): CA 60.120 60.120 61.592 -1.472 RESID 83 (V): CB 35.653 35.653 32.509 3.144 RESID 83 (V): H 8.356 8.356 8.210 0.146 RESID 84 (E): N 125.997 125.997 125.334 0.663 RESID 84 (E): HA 4.587 4.587 4.626 -0.039 RESID 84 (E): C 174.600 174.600 174.876 -0.276 RESID 84 (E): CA 56.027 56.027 56.449 -0.422 RESID 84 (E): CB 30.809 30.809 31.910 -1.101 RESID 84 (E): H 8.534 8.534 8.444 0.090 RESID 85 (V): N 125.888 125.888 118.501 7.387 RESID 85 (V): HA 4.049 4.049 4.498 -0.449 RESID 85 (V): C 173.256 173.256 174.715 -1.459 RESID 85 (V): CA 61.517 61.517 60.259 1.258 RESID 85 (V): CB 32.786 32.786 34.678 -1.893 RESID 85 (V): H 8.782 8.782 7.852 0.930 RESID 86 (L): N 128.745 128.745 119.047 9.698 RESID 86 (L): HA 4.801 4.801 4.453 0.348 RESID 86 (L): CA 51.934 51.934 53.924 -1.990 RESID 86 (L): CB 42.410 42.410 40.643 1.767 RESID 86 (L): H 9.131 9.131 8.274 0.857 RESID 87 (P): HA 4.664 4.664 4.524 0.140 RESID 87 (P): C 178.454 178.454 177.850 0.604 RESID 87 (P): CA 62.612 62.612 63.068 -0.456 RESID 87 (P): CB 31.205 31.205 32.300 -1.095 RESID 88 (G): N 112.804 112.804 108.142 4.662 RESID 88 (G): C 173.451 173.451 173.280 0.171 RESID 88 (G): CA 45.082 45.082 45.211 -0.129 RESID 88 (G): H 9.103 9.103 8.399 0.704 RESID 89 (E): N 118.355 118.355 118.543 -0.188 RESID 89 (E): HA 5.100 5.100 4.641 0.459 RESID 89 (E): C 176.719 176.719 174.636 2.083 RESID 89 (E): CA 54.247 54.247 54.782 -0.535 RESID 89 (E): CB 32.863 32.863 32.743 0.120 RESID 89 (E): H 7.764 7.764 7.614 0.150 RESID 90 (V): N 127.142 127.142 125.377 1.765 RESID 90 (V): HA 4.500 4.500 4.497 0.003 RESID 90 (V): C 176.838 176.838 175.356 1.482 RESID 90 (V): CA 61.856 61.856 61.930 -0.074 RESID 90 (V): CB 33.138 33.138 32.940 0.198 RESID 90 (V): H 8.830 8.830 8.243 0.587 RESID 91 (S): N 127.859 127.859 124.667 3.192 RESID 91 (S): HA 4.924 4.924 4.718 0.206 RESID 91 (S): C 173.015 173.015 173.884 -0.869 RESID 91 (S): CA 58.118 58.118 57.201 0.917 RESID 91 (S): CB 63.931 63.931 63.899 0.032 RESID 91 (S): H 9.710 9.710 8.280 1.430 RESID 92 (T): N 122.627 122.627 124.710 -2.083 RESID 92 (T): HA 5.682 5.682 5.071 0.611 RESID 92 (T): C 174.480 174.480 174.107 0.373 RESID 92 (T): CA 61.856 61.856 62.124 -0.268 RESID 92 (T): CB 70.160 70.160 69.172 0.988 RESID 92 (T): H 8.864 8.864 8.601 0.263 RESID 93 (V): N 126.698 126.698 125.995 0.703 RESID 93 (V): HA 4.507 4.507 4.526 -0.019 RESID 93 (V): C 173.002 173.002 173.984 -0.982 RESID 93 (V): CA 60.654 60.654 59.604 1.050 RESID 93 (V): CB 35.653 35.653 35.096 0.557 RESID 93 (V): H 8.806 8.806 8.139 0.667 RESID 94 (R): N 126.396 126.396 126.381 0.015 RESID 94 (R): HA 5.890 5.890 5.310 0.580 RESID 94 (R): C 175.885 175.885 175.422 0.463 RESID 94 (R): CA 54.381 54.381 54.809 -0.428 RESID 94 (R): CB 32.588 32.588 29.974 2.614 RESID 94 (R): H 8.630 8.630 8.629 0.001 RESID 95 (Y): N 126.390 126.390 127.667 -1.277 RESID 95 (Y): HA 4.320 4.320 4.780 -0.460 RESID 95 (Y): C 172.683 172.683 173.957 -1.274 RESID 95 (Y): CA 59.586 59.586 57.727 1.859 RESID 95 (Y): CB 44.453 44.453 40.460 3.993 RESID 95 (Y): H 9.623 9.623 8.287 1.336 RESID 96 (T): N 121.396 121.396 122.272 -0.876 RESID 96 (T): HA 4.684 4.684 4.751 -0.067 RESID 96 (T): C 172.729 172.729 173.106 -0.377 RESID 96 (T): CA 61.322 61.322 60.945 0.377 RESID 96 (T): CB 70.160 70.160 70.535 -0.375 RESID 96 (T): H 6.742 6.742 8.005 -1.263 RESID 97 (F): N 126.539 126.539 126.522 0.017 RESID 97 (F): HA 4.453 4.453 4.592 -0.139 RESID 97 (F): C 176.075 176.075 176.035 0.040 RESID 97 (F): CA 58.207 58.207 56.917 1.290 RESID 97 (F): CB 39.908 39.908 41.508 -1.600 RESID 97 (F): H 8.933 8.933 8.795 0.138 RESID 98 (K): N 123.417 123.417 119.307 4.110 RESID 98 (K): HA 4.393 4.393 4.353 0.040 RESID 98 (K): C 175.939 175.939 175.828 0.111 RESID 98 (K): CA 56.783 56.783 55.864 0.919 RESID 98 (K): CB 32.984 32.984 33.656 -0.672 RESID 98 (K): H 8.604 8.604 8.350 0.254 RESID 99 (R): N 118.424 118.424 119.685 -1.261 RESID 99 (R): HA 5.020 5.020 4.722 0.298 RESID 99 (R): C 174.332 174.332 173.641 0.691 RESID 99 (R): CA 52.601 52.601 53.840 -1.239 RESID 99 (R): CB 31.600 31.600 31.946 -0.346 RESID 99 (R): H 7.801 7.801 7.765 0.036 RESID 100 (P): HA 4.383 4.383 4.456 -0.073 RESID 100 (P): C 175.190 175.190 176.618 -1.428 RESID 100 (P): CA 62.568 62.568 62.736 -0.168 RESID 100 (P): CB 32.588 32.588 32.237 0.351 RESID 101 (G): N 108.626 108.626 108.336 0.290 RESID 101 (G): C 171.375 171.375 171.824 -0.449 RESID 101 (G): CA 44.103 44.103 45.052 -0.949 RESID 101 (G): H 8.685 8.685 7.781 0.904 RESID 102 (E): N 119.327 119.327 120.429 -1.102 RESID 102 (E): HA 5.151 5.151 4.652 0.499 RESID 102 (E): C 176.066 176.066 174.896 1.170 RESID 102 (E): CA 55.404 55.404 55.070 0.334 RESID 102 (E): CB 31.204 31.204 31.573 -0.368 RESID 102 (E): H 8.144 8.144 8.388 -0.244 RESID 103 (Y): N 125.807 125.807 120.989 4.818 RESID 103 (Y): HA 4.646 4.646 4.884 -0.238 RESID 103 (Y): C 174.711 174.711 173.584 1.127 RESID 103 (Y): CA 56.338 56.338 56.638 -0.300 RESID 103 (Y): CB 40.189 40.189 40.467 -0.278 RESID 103 (Y): H 9.687 9.687 8.224 1.463 RESID 104 (R): N 124.463 124.463 118.672 5.791 RESID 104 (R): HA 4.627 4.627 4.495 0.132 RESID 104 (R): C 174.570 174.570 174.177 0.393 RESID 104 (R): CA 56.765 56.765 55.637 1.128 RESID 104 (R): CB 31.698 31.698 32.238 -0.540 RESID 104 (R): H 8.902 8.902 8.330 0.572 RESID 105 (I): N 124.589 124.589 118.474 6.115 RESID 105 (I): HA 4.369 4.369 4.078 0.291 RESID 105 (I): C 175.576 175.576 175.054 0.522 RESID 105 (I): CA 59.935 59.935 61.216 -1.281 RESID 105 (I): CB 39.811 39.811 37.302 2.509 RESID 105 (I): H 8.289 8.289 8.338 -0.049 RESID 106 (I): N 121.777 121.777 125.709 -3.932 RESID 106 (I): HA 5.038 5.038 4.238 0.800 RESID 106 (I): CA 59.223 59.223 61.539 -2.316 RESID 106 (I): CB 42.475 42.475 39.016 3.459 RESID 106 (I): H 8.765 8.765 8.700 0.065 RESID 109 (Q): HA 4.122 4.122 3.714 0.408 RESID 109 (Q): C 175.724 175.724 175.329 0.395 RESID 109 (Q): CA 56.472 56.472 58.651 -2.179 RESID 109 (Q): CB 29.128 29.128 27.365 1.763 RESID 110 (Y): N 120.856 120.856 118.197 2.659 RESID 110 (Y): HA 4.489 4.489 4.590 -0.101 RESID 110 (Y): CA 57.985 57.985 59.441 -1.456 RESID 110 (Y): CB 37.927 37.927 40.763 -2.836 RESID 110 (Y): H 8.191 8.191 7.962 0.229 RESID 111 (C): N 120.561 120.561 117.757 2.804 RESID 111 (C): HA 4.383 4.383 4.612 -0.229 RESID 111 (C): C 174.692 174.692 174.138 0.554 RESID 111 (C): CA 58.617 58.617 59.774 -1.157 RESID 111 (C): CB 27.976 27.976 30.811 -2.836 RESID 111 (C): H 8.166 8.166 8.194 -0.028 RESID 112 (G): N 111.467 111.467 108.833 2.634 RESID 112 (G): C 173.900 173.900 172.710 1.190 RESID 112 (G): CA 45.145 45.145 44.799 0.346 RESID 112 (G): H 8.239 8.239 7.695 0.544 RESID 113 (L): N 122.150 122.150 125.408 -3.258 RESID 113 (L): HA 4.324 4.324 4.544 -0.220 RESID 113 (L): C 178.068 178.068 178.016 0.052 RESID 113 (L): CA 55.718 55.718 54.847 0.871 RESID 113 (L): CB 42.079 42.079 43.448 -1.369 RESID 113 (L): H 8.179 8.179 8.550 -0.371 RESID 114 (G): N 109.278 109.278 108.086 1.192 RESID 114 (G): C 174.142 174.142 174.562 -0.420 RESID 114 (G): CA 45.349 45.349 46.011 -0.662 RESID 114 (G): H 8.393 8.393 7.913 0.480 RESID 117 (N): N 120.387 120.387 118.362 2.025 RESID 117 (N): HA 4.678 4.678 4.724 -0.046 RESID 117 (N): C 174.422 174.422 175.124 -0.702 RESID 117 (N): CA 53.179 53.179 52.826 0.353 RESID 117 (N): CB 39.015 39.015 38.914 0.100 RESID 117 (N): H 8.522 8.522 8.202 0.320 RESID 118 (M): N 120.526 120.526 116.768 3.758 RESID 118 (M): C 173.321 173.321 175.133 -1.812 RESID 118 (M): CA 55.360 55.360 54.445 0.915 RESID 118 (M): CB 34.467 34.467 33.040 1.427 RESID 118 (M): H 7.981 7.981 8.165 -0.184 RESID 119 (F): N 119.704 119.704 118.057 1.647 RESID 119 (F): HA 5.822 5.822 4.672 1.150 RESID 119 (F): C 174.894 174.894 176.190 -1.296 RESID 119 (F): CA 56.116 56.116 57.430 -1.314 RESID 119 (F): CB 42.377 42.377 39.672 2.705 RESID 119 (F): H 8.068 8.068 8.108 -0.040 RESID 120 (G): N 109.869 109.869 109.908 -0.039 RESID 120 (G): C 172.817 172.817 173.563 -0.746 RESID 120 (G): CA 44.281 44.281 44.913 -0.632 RESID 120 (G): H 8.984 8.984 8.710 0.274 RESID 121 (T): N 115.820 115.820 114.243 1.577 RESID 121 (T): HA 5.068 5.068 4.496 0.572 RESID 121 (T): C 173.062 173.062 173.128 -0.066 RESID 121 (T): CA 62.745 62.745 62.101 0.644 RESID 121 (T): CB 72.533 72.533 71.393 1.140 RESID 121 (T): H 8.123 8.123 8.272 -0.149 RESID 122 (I): N 127.420 127.420 126.879 0.541 RESID 122 (I): HA 4.835 4.835 4.215 0.620 RESID 122 (I): C 174.260 174.260 172.623 1.637 RESID 122 (I): CA 60.076 60.076 60.841 -0.765 RESID 122 (I): CB 40.399 40.399 41.554 -1.155 RESID 122 (I): H 9.152 9.152 8.372 0.780 RESID 123 (V): N 130.032 130.032 126.103 3.929 RESID 123 (V): HA 4.379 4.379 4.237 0.142 RESID 123 (V): C 174.012 174.012 173.442 0.570 RESID 123 (V): CA 61.811 61.811 59.237 2.574 RESID 123 (V): CB 33.280 33.280 35.197 -1.917 RESID 123 (V): H 9.601 9.601 7.886 1.715 RESID 124 (V): N 128.765 128.765 127.576 1.189 RESID 124 (V): HA 4.699 4.699 4.499 0.200 RESID 124 (V): C 177.239 177.239 175.285 1.954 RESID 124 (V): CA 60.565 60.565 60.359 0.206 RESID 124 (V): CB 31.303 31.303 32.962 -1.659 RESID 124 (V): H 9.056 9.056 8.565 0.491 RESID 125 (K): N 129.953 129.953 126.396 3.557 RESID 125 (K): HA 4.341 4.341 4.649 -0.308 RESID 125 (K): C 175.317 175.317 176.390 -1.073 RESID 125 (K): CA 55.449 55.449 53.925 1.524 RESID 125 (K): CB 33.577 33.577 33.144 0.433 RESID 125 (K): H 8.854 8.854 8.532 0.322 N HA C CA CB H RESID 3 (I): 2.986 -0.128 -0.223 -1.346 0.180 -0.363 RESID 4 (P): ----- -0.151 0.802 0.080 -0.935 ----- RESID 5 (A): 2.063 -0.150 -0.197 0.447 -0.090 -0.033 RESID 6 (G): 0.818 ----- -0.604 0.048 ----- 0.106 RESID 7 (K): 1.985 -0.246 -0.761 0.843 -1.651 0.361 RESID 8 (L): 5.234 -0.035 0.473 0.324 0.022 0.166 RESID 9 (E): 5.002 0.097 -1.039 -0.384 0.134 0.008 RESID 10 (R): -0.507 0.537 -0.103 -0.691 0.442 -0.279 RESID 11 (V): 0.339 0.016 -0.327 -1.277 -1.910 -0.341 RESID 12 (D): 7.171 0.071 ----- -1.064 -0.175 0.243 RESID 13 (P): ----- ----- 0.067 0.541 -0.310 ----- RESID 14 (T): -5.937 0.184 1.386 -1.220 0.277 0.507 RESID 15 (T): 0.525 0.214 3.255 0.320 0.056 -0.491 RESID 16 (V): -1.137 0.204 0.438 0.664 -0.666 -0.289 RESID 17 (R): -0.309 -0.170 -2.488 -0.465 0.160 -0.109 RESID 18 (Q): -0.887 0.003 0.098 0.343 1.133 -0.235 RESID 19 (E): -0.297 0.137 -0.034 -0.524 1.004 0.065 RESID 20 (G): 0.822 ----- 1.843 -0.391 ----- 0.741 RESID 21 (P): ----- -0.401 0.129 0.246 -1.033 ----- RESID 22 (W): -0.278 -0.346 -2.138 2.144 0.776 0.730 RESID 23 (A): -1.383 -0.465 -0.546 1.469 -0.715 -0.365 RESID 24 (D): -2.107 0.186 0.683 -1.943 -0.717 0.192 RESID 25 (P): ----- -0.076 -0.099 -0.453 -0.247 ----- RESID 26 (A): -0.303 0.047 0.731 -0.046 0.117 0.140 RESID 27 (Q): 0.828 0.409 -0.892 -0.351 0.801 0.273 RESID 28 (A): -1.384 0.183 -1.150 1.143 1.624 -0.403 RESID 29 (V): -3.723 0.347 0.563 -0.791 0.188 -0.197 RESID 30 (V): 2.409 -0.034 -0.285 0.767 -0.023 1.164 RESID 31 (Q): 2.347 -0.185 0.625 -0.188 -1.330 0.274 RESID 32 (T): 0.235 -0.104 -0.317 0.197 -1.126 0.179 RESID 33 (G): 2.325 ----- -2.522 2.221 ----- 0.598 RESID 34 (P): ----- ----- 0.461 0.589 -0.653 ----- RESID 35 (N): 2.388 0.067 0.220 -0.687 0.453 0.488 RESID 36 (Q): 3.789 0.459 0.204 0.059 1.272 -0.116 RESID 37 (Y): 7.986 0.017 -0.886 -0.310 -1.897 0.012 RESID 38 (T): 1.908 0.572 -1.113 -0.878 0.290 0.809 RESID 39 (V): -0.675 0.864 0.057 -0.508 1.346 0.199 RESID 40 (Y): 4.714 -0.183 -0.934 1.890 -1.690 0.818 RESID 41 (V): 3.665 0.625 1.264 -0.757 1.317 -0.154 RESID 42 (L): 0.042 0.311 0.151 -0.791 0.744 1.069 RESID 43 (A): 3.732 0.505 -1.428 -1.419 -1.890 0.573 RESID 44 (F): -0.786 0.288 -0.773 -2.264 1.376 0.272 RESID 45 (A): 0.224 -1.090 0.183 -6.402 -3.123 1.013 RESID 46 (F): 10.338 0.856 -3.604 1.009 1.436 -0.491 RESID 47 (G): 8.069 ----- -5.609 -0.435 ----- -0.577 RESID 48 (Y): -1.440 0.431 0.718 -1.463 1.114 -0.124 RESID 49 (Q): -2.156 0.172 ----- -0.634 4.991 1.565 RESID 50 (P): ----- 0.415 -1.882 0.226 2.207 ----- RESID 51 (N): -2.616 0.132 ----- -0.512 1.843 -0.186 RESID 52 (P): ----- 0.824 0.648 0.793 4.822 ----- RESID 53 (I): -3.383 -0.147 -0.593 0.827 -0.140 0.086 RESID 54 (E): 1.443 0.826 0.870 0.157 -2.266 -0.028 RESID 55 (V): -8.241 0.079 -0.670 -1.373 -0.239 0.209 RESID 56 (P): ----- -0.076 0.540 -0.759 0.322 ----- RESID 57 (Q): -2.326 -0.168 0.082 0.395 -0.929 0.023 RESID 58 (G): 1.741 ----- -0.681 1.329 ----- -0.136 RESID 59 (A): -2.438 -0.110 -0.241 -0.060 -0.670 -0.427 RESID 60 (E): 2.596 -0.002 -1.569 -0.058 -0.653 -0.135 RESID 61 (I): 8.372 0.081 -0.405 -1.380 -3.480 0.576 RESID 62 (V): -0.301 -0.400 -0.086 -0.604 -0.710 0.038 RESID 63 (F): -4.276 0.534 0.576 -1.815 -0.404 0.967 RESID 64 (K): 0.702 0.041 0.525 -0.999 -0.691 0.444 RESID 65 (I): -0.087 0.731 0.572 -0.703 1.133 0.952 RESID 66 (T): -1.554 0.369 -1.345 0.103 0.937 0.383 RESID 67 (S): -6.289 1.142 1.846 -3.946 1.056 -1.114 RESID 68 (P): ----- 0.487 -1.439 -2.153 0.409 ----- RESID 69 (D): 2.555 -0.132 -0.498 1.220 1.274 0.066 RESID 70 (V): 4.473 0.260 0.419 -0.926 -0.125 3.224 RESID 71 (I): -0.392 0.459 ----- 1.150 0.773 -0.439 RESID 73 (G): ----- ----- -0.038 0.081 ----- ----- RESID 74 (F): 6.470 -0.672 -2.221 3.140 -0.647 1.309 RESID 75 (H): 3.276 0.670 -0.301 -2.764 -3.031 -0.965 RESID 76 (V): 1.633 0.386 0.606 0.691 -4.131 -1.540 RESID 77 (E): 5.724 -0.286 -0.769 2.272 0.242 0.856 RESID 78 (G): 2.986 ----- -0.262 -0.894 ----- -0.894 RESID 79 (T): -6.799 0.369 -0.251 -0.547 1.678 -0.244 RESID 80 (N): -4.233 -0.091 1.490 -0.639 -0.532 -0.882 RESID 81 (I): -0.823 -0.369 1.870 0.671 -0.676 0.817 RESID 82 (N): 3.681 0.219 -1.213 2.472 1.474 0.246 RESID 83 (V): 3.280 0.244 -0.548 -1.472 3.144 0.146 RESID 84 (E): 0.663 -0.039 -0.276 -0.422 -1.101 0.090 RESID 85 (V): 7.387 -0.449 -1.459 1.258 -1.893 0.930 RESID 86 (L): 9.698 0.348 ----- -1.990 1.767 0.857 RESID 87 (P): ----- 0.140 0.604 -0.456 -1.095 ----- RESID 88 (G): 4.662 ----- 0.171 -0.129 ----- 0.704 RESID 89 (E): -0.188 0.459 2.083 -0.535 0.120 0.150 RESID 90 (V): 1.765 0.003 1.482 -0.074 0.198 0.587 RESID 91 (S): 3.192 0.206 -0.869 0.917 0.032 1.430 RESID 92 (T): -2.083 0.611 0.373 -0.268 0.988 0.263 RESID 93 (V): 0.703 -0.019 -0.982 1.050 0.557 0.667 RESID 94 (R): 0.015 0.580 0.463 -0.428 2.614 0.001 RESID 95 (Y): -1.277 -0.460 -1.274 1.859 3.993 1.336 RESID 96 (T): -0.876 -0.067 -0.377 0.377 -0.375 -1.263 RESID 97 (F): 0.017 -0.139 0.040 1.290 -1.600 0.138 RESID 98 (K): 4.110 0.040 0.111 0.919 -0.672 0.254 RESID 99 (R): -1.261 0.298 0.691 -1.239 -0.346 0.036 RESID 100 (P): ----- -0.073 -1.428 -0.168 0.351 ----- RESID 101 (G): 0.290 ----- -0.449 -0.949 ----- 0.904 RESID 102 (E): -1.102 0.499 1.170 0.334 -0.368 -0.244 RESID 103 (Y): 4.818 -0.238 1.127 -0.300 -0.278 1.463 RESID 104 (R): 5.791 0.132 0.393 1.128 -0.540 0.572 RESID 105 (I): 6.115 0.291 0.522 -1.281 2.509 -0.049 RESID 106 (I): -3.932 0.800 ----- -2.316 3.459 0.065 RESID 109 (Q): ----- 0.408 0.395 -2.179 1.763 ----- RESID 110 (Y): 2.659 -0.101 ----- -1.456 -2.836 0.229 RESID 111 (C): 2.804 -0.229 0.554 -1.157 -2.836 -0.028 RESID 112 (G): 2.634 ----- 1.190 0.346 ----- 0.544 RESID 113 (L): -3.258 -0.220 0.052 0.871 -1.369 -0.371 RESID 114 (G): 1.192 ----- -0.420 -0.662 ----- 0.480 RESID 117 (N): 2.025 -0.046 -0.702 0.353 0.100 0.320 RESID 118 (M): 3.758 ----- -1.812 0.915 1.427 -0.184 RESID 119 (F): 1.647 1.150 -1.296 -1.314 2.705 -0.040 RESID 120 (G): -0.039 ----- -0.746 -0.632 ----- 0.274 RESID 121 (T): 1.577 0.572 -0.066 0.644 1.140 -0.149 RESID 122 (I): 0.541 0.620 1.637 -0.765 -1.155 0.780 RESID 123 (V): 3.929 0.142 0.570 2.574 -1.917 1.715 RESID 124 (V): 1.189 0.200 1.954 0.206 -1.659 0.491 RESID 125 (K): 3.557 -0.308 -1.073 1.524 0.433 0.322 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 126 Average Difference: -1.465 +/- 3.438 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 126 Average Difference: -0.138 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 112 Average Difference: 0.138 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 119 Average Difference: 0.167 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 107 Average Difference: -0.061 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 126 Average Difference: -0.241 +/- 0.712 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 126.137 126.137 120.720 5.417 RESID 2 (V): HA 4.026 4.026 4.155 -0.129 RESID 2 (V): C 176.484 176.484 175.202 1.282 RESID 2 (V): CA 62.568 62.568 62.322 0.246 RESID 2 (V): CB 32.391 32.391 32.224 0.167 RESID 2 (V): H 8.035 8.035 7.945 0.090 RESID 3 (I): N 124.059 124.059 121.437 2.622 RESID 3 (I): HA 4.495 4.495 4.678 -0.183 RESID 3 (I): C 174.606 174.606 174.433 0.173 RESID 3 (I): CA 58.385 58.385 57.971 0.414 RESID 3 (I): CB 38.521 38.521 38.385 0.136 RESID 3 (I): H 7.856 7.856 7.952 -0.096 RESID 4 (P): HA 4.373 4.373 4.490 -0.117 RESID 4 (P): C 176.585 176.585 175.828 0.757 RESID 4 (P): CA 63.190 63.190 62.620 0.570 RESID 4 (P): CB 31.964 31.964 32.430 -0.466 RESID 5 (A): N 125.371 125.371 121.692 3.679 RESID 5 (A): HA 4.287 4.287 4.559 -0.272 RESID 5 (A): C 178.454 178.454 177.672 0.782 RESID 5 (A): CA 52.735 52.735 52.430 0.305 RESID 5 (A): CB 19.043 19.043 19.340 -0.297 RESID 5 (A): H 8.458 8.458 8.537 -0.079 RESID 6 (G): N 108.626 108.626 112.429 -3.803 RESID 6 (G): C 173.996 173.996 174.855 -0.859 RESID 6 (G): CA 45.171 45.171 45.834 -0.662 RESID 6 (G): H 8.378 8.378 8.508 -0.130 RESID 7 (K): N 121.320 121.320 123.246 -1.926 RESID 7 (K): HA 4.329 4.329 4.652 -0.323 RESID 7 (K): C 176.362 176.362 176.069 0.293 RESID 7 (K): CA 56.116 56.116 55.873 0.243 RESID 7 (K): CB 32.984 32.984 33.979 -0.995 RESID 7 (K): H 7.976 7.976 8.262 -0.286 RESID 8 (L): N 124.548 124.548 116.487 8.061 RESID 8 (L): HA 4.391 4.391 4.042 0.349 RESID 8 (L): C 176.772 176.772 175.234 1.538 RESID 8 (L): CA 55.182 55.182 55.892 -0.710 RESID 8 (L): CB 42.475 42.475 41.740 0.735 RESID 8 (L): H 8.283 8.283 8.515 -0.232 RESID 9 (E): N 124.888 124.888 120.246 4.642 RESID 9 (E): HA 4.390 4.390 4.685 -0.295 RESID 9 (E): C 174.919 174.919 175.091 -0.172 RESID 9 (E): CA 56.472 56.472 54.918 1.554 RESID 9 (E): CB 30.611 30.611 33.640 -3.029 RESID 9 (E): H 8.679 8.679 8.371 0.308 RESID 10 (R): N 123.557 123.557 122.194 1.363 RESID 10 (R): HA 4.972 4.972 4.560 0.412 RESID 10 (R): C 175.727 175.727 175.695 0.032 RESID 10 (R): CA 55.085 55.085 55.668 -0.583 RESID 10 (R): CB 32.545 32.545 30.787 1.758 RESID 10 (R): H 8.248 8.248 8.623 -0.375 RESID 11 (V): N 118.077 118.077 120.456 -2.379 RESID 11 (V): HA 4.380 4.380 4.407 -0.027 RESID 11 (V): C 173.297 173.297 174.571 -1.274 RESID 11 (V): CA 59.586 59.586 59.729 -0.143 RESID 11 (V): CB 34.763 34.763 34.400 0.363 RESID 11 (V): H 8.039 8.039 7.950 0.089 RESID 12 (D): N 123.786 123.786 116.799 6.987 RESID 12 (D): HA 4.951 4.951 5.033 -0.082 RESID 12 (D): CA 50.599 50.599 51.851 -1.252 RESID 12 (D): CB 41.388 41.388 43.782 -2.394 RESID 12 (D): H 8.313 8.313 8.204 0.108 RESID 13 (P): C 177.705 177.705 177.591 0.114 RESID 13 (P): CA 64.739 64.739 64.224 0.515 RESID 13 (P): CB 31.622 31.622 32.049 -0.427 RESID 14 (T): N 109.188 109.188 115.483 -6.295 RESID 14 (T): HA 4.252 4.252 4.057 0.195 RESID 14 (T): C 176.733 176.733 175.622 1.111 RESID 14 (T): CA 63.996 63.996 65.466 -1.470 RESID 14 (T): CB 69.270 69.270 68.971 0.299 RESID 14 (T): H 8.413 8.413 8.183 0.230 RESID 15 (T): N 108.904 108.904 109.131 -0.227 RESID 15 (T): HA 4.733 4.733 4.485 0.248 RESID 15 (T): C 177.174 177.174 174.334 2.840 RESID 15 (T): CA 61.589 61.589 61.619 -0.030 RESID 15 (T): CB 70.654 70.654 69.859 0.795 RESID 15 (T): H 7.413 7.413 8.007 -0.594 RESID 16 (V): N 122.387 122.387 122.666 -0.279 RESID 16 (V): HA 4.198 4.198 4.055 0.143 RESID 16 (V): C 175.683 175.683 175.134 0.549 RESID 16 (V): CA 64.452 64.452 63.995 0.457 RESID 16 (V): CB 31.501 31.501 32.206 -0.705 RESID 16 (V): H 7.143 7.143 7.394 -0.251 RESID 17 (R): N 115.917 115.917 116.350 -0.433 RESID 17 (R): HA 4.271 4.271 4.326 -0.055 RESID 17 (R): C 175.861 175.861 177.999 -2.138 RESID 17 (R): CA 57.050 57.050 58.265 -1.215 RESID 17 (R): CB 30.026 30.026 30.521 -0.495 RESID 17 (R): H 8.227 8.227 8.290 -0.063 RESID 18 (Q): N 117.044 117.044 117.029 0.015 RESID 18 (Q): HA 4.399 4.399 4.348 0.051 RESID 18 (Q): C 175.506 175.506 175.843 -0.337 RESID 18 (Q): CA 57.139 57.139 56.718 0.421 RESID 18 (Q): CB 30.809 30.809 29.086 1.723 RESID 18 (Q): H 7.765 7.765 8.271 -0.506 RESID 19 (E): N 118.659 118.659 117.880 0.779 RESID 19 (E): HA 4.559 4.559 4.554 0.005 RESID 19 (E): C 175.081 175.081 174.838 0.243 RESID 19 (E): CA 55.182 55.182 55.754 -0.572 RESID 19 (E): CB 32.391 32.391 32.487 -0.096 RESID 19 (E): H 8.070 8.070 7.913 0.157 RESID 20 (G): N 113.694 113.694 111.532 2.162 RESID 20 (G): C 174.150 174.150 172.606 1.544 RESID 20 (G): CA 44.548 44.548 44.778 -0.230 RESID 20 (G): H 8.933 8.933 8.182 0.751 RESID 21 (P): HA 3.673 3.673 4.166 -0.493 RESID 21 (P): C 176.703 176.703 176.650 0.053 RESID 21 (P): CA 64.881 64.881 64.567 0.314 RESID 21 (P): CB 30.037 30.037 31.084 -1.047 RESID 22 (W): N 117.898 117.898 116.812 1.086 RESID 22 (W): HA 4.315 4.315 4.595 -0.280 RESID 22 (W): C 174.965 174.965 176.975 -2.010 RESID 22 (W): CA 60.521 60.521 57.878 2.643 RESID 22 (W): CB 29.271 29.271 28.345 0.926 RESID 22 (W): H 8.759 8.759 8.075 0.684 RESID 23 (A): N 120.887 120.887 121.692 -0.805 RESID 23 (A): HA 3.924 3.924 4.503 -0.579 RESID 23 (A): C 177.520 177.520 178.133 -0.613 RESID 23 (A): CA 54.781 54.781 53.589 1.192 RESID 23 (A): CB 18.548 18.548 19.252 -0.704 RESID 23 (A): H 7.232 7.232 7.438 -0.206 RESID 24 (D): N 115.176 115.176 117.650 -2.474 RESID 24 (D): HA 5.186 5.186 5.130 0.056 RESID 24 (D): C 176.860 176.860 175.376 1.484 RESID 24 (D): CA 49.620 49.620 51.103 -1.483 RESID 24 (D): CB 41.487 41.487 42.770 -1.283 RESID 24 (D): H 7.718 7.718 7.548 0.170 RESID 25 (P): HA 4.299 4.299 4.481 -0.182 RESID 25 (P): C 177.445 177.445 177.161 0.284 RESID 25 (P): CA 64.481 64.481 64.549 -0.068 RESID 25 (P): CB 31.896 31.896 32.121 -0.225 RESID 26 (A): N 120.150 120.150 121.032 -0.882 RESID 26 (A): HA 4.305 4.305 4.271 0.034 RESID 26 (A): C 179.061 179.061 178.726 0.335 RESID 26 (A): CA 53.847 53.847 54.082 -0.235 RESID 26 (A): CB 18.252 18.252 18.255 -0.003 RESID 26 (A): H 8.158 8.158 8.142 0.016 RESID 27 (Q): N 117.617 117.617 115.672 1.945 RESID 27 (Q): HA 4.695 4.695 4.435 0.260 RESID 27 (Q): C 175.309 175.309 175.912 -0.603 RESID 27 (Q): CA 54.258 54.258 54.645 -0.388 RESID 27 (Q): CB 28.732 28.732 27.760 0.972 RESID 27 (Q): H 7.732 7.732 7.604 0.128 RESID 28 (A): N 122.069 122.069 122.214 -0.145 RESID 28 (A): HA 4.381 4.381 4.376 0.005 RESID 28 (A): C 176.358 176.358 176.064 0.294 RESID 28 (A): CA 55.582 55.582 53.777 1.805 RESID 28 (A): CB 20.921 20.921 19.697 1.224 RESID 28 (A): H 6.996 6.996 7.401 -0.405 RESID 29 (V): N 114.478 114.478 115.388 -0.910 RESID 29 (V): HA 4.707 4.707 4.315 0.392 RESID 29 (V): C 176.252 176.252 174.500 1.752 RESID 29 (V): CA 61.989 61.989 60.798 1.191 RESID 29 (V): CB 31.600 31.600 34.010 -2.410 RESID 29 (V): H 7.868 7.868 7.419 0.449 RESID 30 (V): N 129.718 129.718 124.824 4.894 RESID 30 (V): HA 4.387 4.387 4.510 -0.123 RESID 30 (V): C 175.107 175.107 174.365 0.742 RESID 30 (V): CA 60.743 60.743 60.526 0.217 RESID 30 (V): CB 35.258 35.258 36.202 -0.944 RESID 30 (V): H 9.556 9.556 7.831 1.725 RESID 31 (Q): N 129.372 129.372 127.415 1.957 RESID 31 (Q): HA 4.141 4.141 4.346 -0.205 RESID 31 (Q): C 176.413 176.413 175.622 0.791 RESID 31 (Q): CA 57.050 57.050 56.284 0.766 RESID 31 (Q): CB 27.051 27.051 28.213 -1.162 RESID 31 (Q): H 9.153 9.153 8.838 0.315 RESID 32 (T): N 119.775 119.775 120.245 -0.470 RESID 32 (T): HA 4.392 4.392 4.422 -0.030 RESID 32 (T): C 174.102 174.102 174.574 -0.472 RESID 32 (T): CA 61.678 61.678 61.844 -0.166 RESID 32 (T): CB 68.775 68.775 69.838 -1.063 RESID 32 (T): H 8.266 8.266 8.058 0.208 RESID 33 (G): N 111.761 111.761 109.206 2.555 RESID 33 (G): C 170.586 170.586 172.561 -1.975 RESID 33 (G): CA 45.082 45.082 43.172 1.910 RESID 33 (G): H 7.997 7.997 7.488 0.509 RESID 34 (P): C 176.674 176.674 176.288 0.386 RESID 34 (P): CA 64.881 64.881 64.485 0.396 RESID 34 (P): CB 31.361 31.361 32.395 -1.034 RESID 35 (N): N 117.681 117.681 113.022 4.659 RESID 35 (N): HA 4.854 4.854 4.693 0.161 RESID 35 (N): C 173.262 173.262 172.882 0.380 RESID 35 (N): CA 52.123 52.123 52.939 -0.816 RESID 35 (N): CB 39.756 39.756 39.487 0.269 RESID 35 (N): H 8.649 8.649 8.362 0.287 RESID 36 (Q): N 119.276 119.276 116.990 2.286 RESID 36 (Q): HA 5.567 5.567 4.898 0.669 RESID 36 (Q): C 173.292 173.292 173.861 -0.569 RESID 36 (Q): CA 54.603 54.603 54.323 0.280 RESID 36 (Q): CB 33.874 33.874 30.740 3.134 RESID 36 (Q): H 6.953 6.953 7.475 -0.522 RESID 37 (Y): N 125.339 125.339 124.348 0.991 RESID 37 (Y): HA 5.064 5.064 5.173 -0.109 RESID 37 (Y): C 174.321 174.321 176.023 -1.702 RESID 37 (Y): CA 56.472 56.472 56.168 0.304 RESID 37 (Y): CB 40.696 40.696 40.097 0.599 RESID 37 (Y): H 8.898 8.898 8.404 0.494 RESID 38 (T): N 121.935 121.935 120.369 1.566 RESID 38 (T): HA 5.098 5.098 4.309 0.789 RESID 38 (T): C 172.253 172.253 173.768 -1.515 RESID 38 (T): CA 61.589 61.589 62.453 -0.864 RESID 38 (T): CB 69.764 69.764 68.471 1.293 RESID 38 (T): H 9.592 9.592 8.918 0.674 RESID 39 (V): N 126.189 126.189 128.666 -2.477 RESID 39 (V): HA 5.101 5.101 4.264 0.837 RESID 39 (V): C 174.612 174.612 174.562 0.050 RESID 39 (V): CA 59.631 59.631 61.632 -2.001 RESID 39 (V): CB 34.071 34.071 32.564 1.507 RESID 39 (V): H 8.710 8.710 7.685 1.025 RESID 40 (Y): N 130.243 130.243 126.494 3.749 RESID 40 (Y): HA 4.641 4.641 4.836 -0.195 RESID 40 (Y): C 174.840 174.840 175.782 -0.942 RESID 40 (Y): CA 58.652 58.652 56.525 2.127 RESID 40 (Y): CB 36.840 36.840 39.509 -2.669 RESID 40 (Y): H 9.139 9.139 8.510 0.629 RESID 41 (V): N 124.415 124.415 120.809 3.606 RESID 41 (V): HA 5.340 5.340 4.782 0.558 RESID 41 (V): C 175.680 175.680 174.305 1.375 RESID 41 (V): CA 60.254 60.254 61.228 -0.974 RESID 41 (V): CB 34.862 34.862 34.616 0.246 RESID 41 (V): H 8.686 8.686 9.216 -0.530 RESID 42 (L): N 129.148 129.148 129.421 -0.273 RESID 42 (L): HA 5.146 5.146 4.988 0.158 RESID 42 (L): C 175.161 175.161 175.656 -0.495 RESID 42 (L): CA 52.779 52.779 53.861 -1.082 RESID 42 (L): CB 45.639 45.639 44.128 1.511 RESID 42 (L): H 9.694 9.694 8.732 0.962 RESID 43 (A): N 130.434 130.434 129.915 0.519 RESID 43 (A): HA 4.722 4.722 4.714 0.008 RESID 43 (A): C 173.292 173.292 175.235 -1.943 RESID 43 (A): CA 50.154 50.154 51.508 -1.353 RESID 43 (A): CB 20.130 20.130 22.182 -2.052 RESID 43 (A): H 8.679 8.679 8.167 0.512 RESID 44 (F): N 118.472 118.472 117.736 0.736 RESID 44 (F): HA 5.209 5.209 4.877 0.332 RESID 44 (F): C 172.698 172.698 173.967 -1.269 RESID 44 (F): CA 54.125 54.125 56.214 -2.088 RESID 44 (F): CB 42.673 42.673 41.608 1.065 RESID 44 (F): H 7.756 7.756 7.513 0.243 RESID 45 (A): N 122.901 122.901 122.310 0.591 RESID 45 (A): HA 3.413 3.413 4.165 -0.752 RESID 45 (A): C 177.267 177.267 176.320 0.947 RESID 45 (A): CA 46.283 46.283 51.979 -5.696 RESID 45 (A): CB 15.780 15.780 18.691 -2.911 RESID 45 (A): H 9.739 9.739 8.609 1.130 RESID 46 (F): N 128.515 128.515 119.360 9.155 RESID 46 (F): HA 5.220 5.220 4.692 0.528 RESID 46 (F): C 173.387 173.387 175.347 -1.960 RESID 46 (F): CA 60.031 60.031 57.061 2.970 RESID 46 (F): CB 40.399 40.399 39.144 1.255 RESID 46 (F): H 7.994 7.994 8.152 -0.158 RESID 47 (G): N 113.741 113.741 110.126 3.615 RESID 47 (G): C 167.774 167.774 172.423 -4.649 RESID 47 (G): CA 45.235 45.235 44.790 0.445 RESID 47 (G): H 7.796 7.796 7.807 -0.011 RESID 48 (Y): N 119.637 119.637 119.959 -0.322 RESID 48 (Y): HA 5.338 5.338 4.620 0.718 RESID 48 (Y): C 175.042 175.042 173.836 1.206 RESID 48 (Y): CA 56.294 56.294 57.526 -1.232 RESID 48 (Y): CB 41.962 41.962 41.249 0.713 RESID 48 (Y): H 8.370 8.370 8.590 -0.220 RESID 49 (Q): N 121.776 121.776 121.293 0.483 RESID 49 (Q): HA 4.817 4.817 4.820 -0.003 RESID 49 (Q): CA 52.334 52.334 53.854 -1.520 RESID 49 (Q): CB 33.874 33.874 31.607 2.267 RESID 49 (Q): H 9.163 9.163 8.573 0.590 RESID 50 (P): HA 4.742 4.742 4.596 0.146 RESID 50 (P): C 174.271 174.271 175.836 -1.565 RESID 50 (P): CA 62.790 62.790 63.088 -0.298 RESID 50 (P): CB 34.665 34.665 32.242 2.423 RESID 51 (N): N 113.755 113.755 118.159 -4.404 RESID 51 (N): HA 5.080 5.080 5.074 0.006 RESID 51 (N): CA 50.999 50.999 51.200 -0.201 RESID 51 (N): CB 40.696 40.696 39.140 1.556 RESID 51 (N): H 8.229 8.229 8.436 -0.207 RESID 52 (P): HA 5.271 5.271 4.423 0.848 RESID 52 (P): C 176.525 176.525 176.048 0.477 RESID 52 (P): CA 63.591 63.591 62.787 0.804 RESID 52 (P): CB 34.907 34.907 30.416 4.491 RESID 53 (I): N 120.452 120.452 125.124 -4.672 RESID 53 (I): HA 4.066 4.066 4.050 0.016 RESID 53 (I): C 174.236 174.236 174.775 -0.539 RESID 53 (I): CA 61.500 61.500 61.193 0.307 RESID 53 (I): CB 39.905 39.905 36.988 2.917 RESID 53 (I): H 8.321 8.321 8.399 -0.078 RESID 54 (E): N 129.279 129.279 128.055 1.224 RESID 54 (E): HA 5.467 5.467 4.590 0.877 RESID 54 (E): C 175.598 175.598 175.859 -0.261 RESID 54 (E): CA 55.004 55.004 56.209 -1.205 RESID 54 (E): CB 30.907 30.907 31.207 -0.300 RESID 54 (E): H 8.458 8.458 7.916 0.542 RESID 55 (V): N 115.767 115.767 126.086 -10.319 RESID 55 (V): HA 4.656 4.656 4.315 0.341 RESID 55 (V): C 172.453 172.453 173.658 -1.205 RESID 55 (V): CA 56.739 56.739 59.317 -2.578 RESID 55 (V): CB 33.972 33.972 33.218 0.755 RESID 55 (V): H 8.492 8.492 8.571 -0.079 RESID 56 (P): HA 4.667 4.667 4.726 -0.059 RESID 56 (P): C 177.445 177.445 177.222 0.223 RESID 56 (P): CA 61.678 61.678 62.056 -0.378 RESID 56 (P): CB 31.995 31.995 31.567 0.428 RESID 57 (Q): N 122.020 122.020 124.792 -2.772 RESID 57 (Q): HA 3.890 3.890 4.070 -0.180 RESID 57 (Q): C 176.735 176.735 176.628 0.107 RESID 57 (Q): CA 56.872 56.872 56.082 0.790 RESID 57 (Q): CB 27.842 27.842 28.887 -1.045 RESID 57 (Q): H 8.466 8.466 7.945 0.521 RESID 58 (G): N 112.805 112.805 111.210 1.595 RESID 58 (G): C 172.686 172.686 173.382 -0.696 RESID 58 (G): CA 46.372 46.372 45.039 1.333 RESID 58 (G): H 8.713 8.713 8.707 0.006 RESID 59 (A): N 122.839 122.839 125.298 -2.459 RESID 59 (A): HA 4.551 4.551 4.540 0.011 RESID 59 (A): C 176.659 176.659 176.125 0.534 RESID 59 (A): CA 50.732 50.732 51.176 -0.444 RESID 59 (A): CB 20.724 20.724 21.241 -0.517 RESID 59 (A): H 6.982 6.982 7.341 -0.359 RESID 60 (E): N 123.390 123.390 119.118 4.272 RESID 60 (E): HA 4.307 4.307 4.295 0.012 RESID 60 (E): C 173.876 173.876 175.524 -1.648 RESID 60 (E): CA 56.828 56.828 57.074 -0.246 RESID 60 (E): CB 30.314 30.314 30.757 -0.443 RESID 60 (E): H 8.260 8.260 8.103 0.157 RESID 61 (I): N 130.883 130.883 121.877 9.006 RESID 61 (I): HA 4.822 4.822 4.540 0.282 RESID 61 (I): C 175.267 175.267 175.159 0.108 RESID 61 (I): CA 57.423 57.423 58.701 -1.278 RESID 61 (I): CB 35.752 35.752 39.197 -3.445 RESID 61 (I): H 9.103 9.103 8.300 0.803 RESID 62 (V): N 127.879 127.879 123.981 3.898 RESID 62 (V): HA 4.348 4.348 5.072 -0.724 RESID 62 (V): C 175.598 175.598 175.726 -0.128 RESID 62 (V): CA 60.743 60.743 58.891 1.852 RESID 62 (V): CB 31.204 31.204 30.343 0.861 RESID 62 (V): H 8.992 8.992 8.091 0.901 RESID 63 (F): N 125.354 125.354 128.600 -3.246 RESID 63 (F): HA 4.993 4.993 4.520 0.473 RESID 63 (F): C 175.507 175.507 175.412 0.095 RESID 63 (F): CA 57.807 57.807 59.642 -1.835 RESID 63 (F): CB 39.608 39.608 39.935 -0.327 RESID 63 (F): H 9.521 9.521 8.839 0.682 RESID 64 (K): N 123.471 123.471 121.622 1.849 RESID 64 (K): HA 5.093 5.093 5.420 -0.327 RESID 64 (K): C 175.877 175.877 175.822 0.055 RESID 64 (K): CA 54.381 54.381 55.314 -0.933 RESID 64 (K): CB 33.069 33.069 34.231 -1.162 RESID 64 (K): H 8.977 8.977 8.548 0.429 RESID 65 (I): N 125.792 125.792 126.202 -0.410 RESID 65 (I): HA 5.803 5.803 5.292 0.511 RESID 65 (I): C 175.724 175.724 175.198 0.526 RESID 65 (I): CA 59.764 59.764 60.233 -0.469 RESID 65 (I): CB 41.388 41.388 40.771 0.617 RESID 65 (I): H 9.390 9.390 8.448 0.942 RESID 66 (T): N 119.455 119.455 119.508 -0.053 RESID 66 (T): HA 4.583 4.583 4.560 0.023 RESID 66 (T): C 170.978 170.978 172.318 -1.340 RESID 66 (T): CA 61.233 61.233 61.084 0.149 RESID 66 (T): CB 70.456 70.456 69.354 1.102 RESID 66 (T): H 8.176 8.176 7.847 0.329 RESID 67 (S): N 115.523 115.523 122.036 -6.513 RESID 67 (S): HA 6.316 6.316 5.198 1.118 RESID 67 (S): C 174.516 174.516 172.787 1.729 RESID 67 (S): CA 51.222 51.222 55.700 -4.478 RESID 67 (S): CB 66.501 66.501 65.992 0.509 RESID 67 (S): H 7.190 7.190 8.586 -1.396 RESID 68 (P): HA 4.828 4.828 4.372 0.456 RESID 68 (P): C 174.360 174.360 175.717 -1.357 RESID 68 (P): CA 62.568 62.568 64.767 -2.199 RESID 68 (P): CB 32.489 32.489 32.097 0.391 RESID 69 (D): N 120.505 120.505 117.997 2.508 RESID 69 (D): HA 4.748 4.748 4.889 -0.141 RESID 69 (D): C 173.775 173.775 174.376 -0.601 RESID 69 (D): CA 55.449 55.449 54.118 1.331 RESID 69 (D): CB 41.981 41.981 40.748 1.233 RESID 69 (D): H 8.594 8.594 8.308 0.286 RESID 70 (V): N 120.074 120.074 114.645 5.429 RESID 70 (V): HA 4.574 4.574 4.384 0.190 RESID 70 (V): C 174.866 174.866 173.901 0.965 RESID 70 (V): CA 59.231 59.231 60.258 -1.027 RESID 70 (V): CB 35.060 35.060 35.202 -0.142 RESID 70 (V): H 10.855 10.855 7.737 3.118 RESID 71 (I): N 121.272 121.272 121.643 -0.371 RESID 71 (I): HA 4.438 4.438 3.757 0.681 RESID 71 (I): CA 62.434 62.434 60.835 1.599 RESID 71 (I): CB 38.521 38.521 37.740 0.781 RESID 71 (I): H 7.670 7.670 8.597 -0.927 RESID 73 (G): C 172.580 172.580 172.912 -0.332 RESID 73 (G): CA 44.414 44.414 44.147 0.267 RESID 74 (F): N 123.714 123.714 118.086 5.628 RESID 74 (F): HA 4.285 4.285 4.890 -0.605 RESID 74 (F): C 171.502 171.502 173.922 -2.420 RESID 74 (F): CA 58.697 58.697 54.896 3.801 RESID 74 (F): CB 40.795 40.795 40.794 0.001 RESID 74 (F): H 8.712 8.712 7.177 1.535 RESID 75 (H): N 124.835 124.835 120.773 4.062 RESID 75 (H): HA 5.458 5.458 4.774 0.684 RESID 75 (H): C 172.817 172.817 174.475 -1.658 RESID 75 (H): CA 52.423 52.423 55.808 -3.385 RESID 75 (H): CB 29.523 29.523 31.601 -2.078 RESID 75 (H): H 7.786 7.786 8.746 -0.960 RESID 76 (V): N 124.569 124.569 125.122 -0.553 RESID 76 (V): HA 4.293 4.293 4.146 0.147 RESID 76 (V): C 175.843 175.843 174.570 1.273 RESID 76 (V): CA 60.699 60.699 61.019 -0.320 RESID 76 (V): CB 30.368 30.368 35.495 -5.127 RESID 76 (V): H 6.558 6.558 8.092 -1.534 RESID 77 (E): N 132.091 132.091 123.413 8.678 RESID 77 (E): HA 3.889 3.889 4.061 -0.172 RESID 77 (E): C 176.941 176.941 177.654 -0.713 RESID 77 (E): CA 58.697 58.697 57.078 1.619 RESID 77 (E): CB 30.215 30.215 30.421 -0.205 RESID 77 (E): H 8.977 8.977 8.294 0.683 RESID 78 (G): N 111.143 111.143 106.959 4.184 RESID 78 (G): C 174.152 174.152 174.002 0.150 RESID 78 (G): CA 45.260 45.260 45.773 -0.513 RESID 78 (G): H 8.052 8.052 8.681 -0.629 RESID 79 (T): N 109.705 109.705 115.696 -5.991 RESID 79 (T): HA 4.949 4.949 4.473 0.476 RESID 79 (T): C 173.397 173.397 173.067 0.330 RESID 79 (T): CA 60.076 60.076 60.575 -0.499 RESID 79 (T): CB 72.829 72.829 71.137 1.692 RESID 79 (T): H 7.810 7.810 7.545 0.265 RESID 80 (N): N 116.427 116.427 120.294 -3.867 RESID 80 (N): HA 4.920 4.920 4.667 0.253 RESID 80 (N): C 175.665 175.665 174.387 1.278 RESID 80 (N): CA 52.023 52.023 53.038 -1.015 RESID 80 (N): CB 37.532 37.532 37.590 -0.058 RESID 80 (N): H 7.856 7.856 8.672 -0.816 RESID 81 (I): N 121.552 121.552 122.132 -0.580 RESID 81 (I): HA 3.797 3.797 3.819 -0.022 RESID 81 (I): C 176.564 176.564 174.610 1.954 RESID 81 (I): CA 62.523 62.523 61.490 1.033 RESID 81 (I): CB 38.101 38.101 38.099 0.002 RESID 81 (I): H 8.493 8.493 7.389 1.104 RESID 82 (N): N 131.507 131.507 128.699 2.808 RESID 82 (N): HA 5.151 5.151 4.881 0.270 RESID 82 (N): C 173.025 173.025 174.151 -1.126 RESID 82 (N): CA 54.267 54.267 51.689 2.578 RESID 82 (N): CB 39.806 39.806 39.084 0.722 RESID 82 (N): H 8.911 8.911 8.266 0.645 RESID 83 (V): N 120.866 120.866 118.046 2.820 RESID 83 (V): HA 4.665 4.665 4.451 0.214 RESID 83 (V): C 173.954 173.954 174.084 -0.130 RESID 83 (V): CA 60.120 60.120 61.319 -1.199 RESID 83 (V): CB 35.653 35.653 33.669 1.984 RESID 83 (V): H 8.356 8.356 8.114 0.242 RESID 84 (E): N 125.997 125.997 126.088 -0.091 RESID 84 (E): HA 4.587 4.587 4.483 0.104 RESID 84 (E): C 174.600 174.600 174.660 -0.060 RESID 84 (E): CA 56.027 56.027 56.551 -0.524 RESID 84 (E): CB 30.809 30.809 32.068 -1.258 RESID 84 (E): H 8.534 8.534 8.401 0.133 RESID 85 (V): N 125.888 125.888 125.074 0.814 RESID 85 (V): HA 4.049 4.049 4.406 -0.357 RESID 85 (V): C 173.256 173.256 174.831 -1.575 RESID 85 (V): CA 61.517 61.517 60.774 0.743 RESID 85 (V): CB 32.786 32.786 35.731 -2.945 RESID 85 (V): H 8.782 8.782 8.581 0.201 RESID 86 (L): N 128.745 128.745 121.802 6.943 RESID 86 (L): HA 4.801 4.801 4.572 0.229 RESID 86 (L): CA 51.934 51.934 52.888 -0.954 RESID 86 (L): CB 42.410 42.410 40.846 1.564 RESID 86 (L): H 9.131 9.131 8.211 0.920 RESID 87 (P): HA 4.664 4.664 4.430 0.234 RESID 87 (P): C 178.454 178.454 177.690 0.764 RESID 87 (P): CA 62.612 62.612 63.132 -0.520 RESID 87 (P): CB 31.205 31.205 32.194 -0.989 RESID 88 (G): N 112.804 112.804 108.156 4.648 RESID 88 (G): C 173.451 173.451 173.285 0.166 RESID 88 (G): CA 45.082 45.082 45.104 -0.022 RESID 88 (G): H 9.103 9.103 8.623 0.480 RESID 89 (E): N 118.355 118.355 117.509 0.846 RESID 89 (E): HA 5.100 5.100 4.668 0.432 RESID 89 (E): C 176.719 176.719 173.884 2.835 RESID 89 (E): CA 54.247 54.247 54.861 -0.614 RESID 89 (E): CB 32.863 32.863 34.349 -1.486 RESID 89 (E): H 7.764 7.764 7.515 0.249 RESID 90 (V): N 127.142 127.142 122.469 4.673 RESID 90 (V): HA 4.500 4.500 5.245 -0.745 RESID 90 (V): C 176.838 176.838 174.732 2.106 RESID 90 (V): CA 61.856 61.856 59.915 1.941 RESID 90 (V): CB 33.138 33.138 33.366 -0.228 RESID 90 (V): H 8.830 8.830 8.619 0.211 RESID 91 (S): N 127.859 127.859 124.545 3.314 RESID 91 (S): HA 4.924 4.924 4.687 0.237 RESID 91 (S): C 173.015 173.015 173.910 -0.895 RESID 91 (S): CA 58.118 58.118 58.584 -0.466 RESID 91 (S): CB 63.931 63.931 64.595 -0.664 RESID 91 (S): H 9.710 9.710 8.444 1.266 RESID 92 (T): N 122.627 122.627 119.883 2.744 RESID 92 (T): HA 5.682 5.682 5.300 0.382 RESID 92 (T): C 174.480 174.480 173.921 0.559 RESID 92 (T): CA 61.856 61.856 61.413 0.443 RESID 92 (T): CB 70.160 70.160 70.130 0.030 RESID 92 (T): H 8.864 8.864 8.245 0.619 RESID 93 (V): N 126.698 126.698 126.541 0.157 RESID 93 (V): HA 4.507 4.507 4.398 0.109 RESID 93 (V): C 173.002 173.002 175.143 -2.141 RESID 93 (V): CA 60.654 60.654 61.700 -1.046 RESID 93 (V): CB 35.653 35.653 33.542 2.111 RESID 93 (V): H 8.806 8.806 8.434 0.372 RESID 94 (R): N 126.396 126.396 127.101 -0.705 RESID 94 (R): HA 5.890 5.890 5.432 0.458 RESID 94 (R): C 175.885 175.885 175.462 0.423 RESID 94 (R): CA 54.381 54.381 54.836 -0.455 RESID 94 (R): CB 32.588 32.588 30.014 2.574 RESID 94 (R): H 8.630 8.630 8.817 -0.187 RESID 95 (Y): N 126.390 126.390 126.748 -0.358 RESID 95 (Y): HA 4.320 4.320 4.760 -0.440 RESID 95 (Y): C 172.683 172.683 173.866 -1.183 RESID 95 (Y): CA 59.586 59.586 58.126 1.460 RESID 95 (Y): CB 44.453 44.453 40.644 3.809 RESID 95 (Y): H 9.623 9.623 8.168 1.455 RESID 96 (T): N 121.396 121.396 121.792 -0.396 RESID 96 (T): HA 4.684 4.684 4.652 0.032 RESID 96 (T): C 172.729 172.729 173.351 -0.622 RESID 96 (T): CA 61.322 61.322 60.946 0.376 RESID 96 (T): CB 70.160 70.160 70.912 -0.752 RESID 96 (T): H 6.742 6.742 7.803 -1.061 RESID 97 (F): N 126.539 126.539 125.166 1.373 RESID 97 (F): HA 4.453 4.453 4.481 -0.028 RESID 97 (F): C 176.075 176.075 176.163 -0.088 RESID 97 (F): CA 58.207 58.207 57.948 0.259 RESID 97 (F): CB 39.908 39.908 41.273 -1.365 RESID 97 (F): H 8.933 8.933 8.668 0.265 RESID 98 (K): N 123.417 123.417 119.111 4.306 RESID 98 (K): HA 4.393 4.393 4.346 0.047 RESID 98 (K): C 175.939 175.939 175.819 0.120 RESID 98 (K): CA 56.783 56.783 56.312 0.471 RESID 98 (K): CB 32.984 32.984 33.508 -0.524 RESID 98 (K): H 8.604 8.604 8.592 0.012 RESID 99 (R): N 118.424 118.424 119.214 -0.790 RESID 99 (R): HA 5.020 5.020 4.714 0.306 RESID 99 (R): C 174.332 174.332 173.529 0.803 RESID 99 (R): CA 52.601 52.601 53.863 -1.262 RESID 99 (R): CB 31.600 31.600 31.977 -0.377 RESID 99 (R): H 7.801 7.801 7.956 -0.155 RESID 100 (P): HA 4.383 4.383 4.281 0.102 RESID 100 (P): C 175.190 175.190 176.440 -1.250 RESID 100 (P): CA 62.568 62.568 62.641 -0.073 RESID 100 (P): CB 32.588 32.588 32.300 0.288 RESID 101 (G): N 108.626 108.626 108.410 0.216 RESID 101 (G): C 171.375 171.375 172.196 -0.821 RESID 101 (G): CA 44.103 44.103 44.833 -0.730 RESID 101 (G): H 8.685 8.685 7.685 1.000 RESID 102 (E): N 119.327 119.327 124.304 -4.977 RESID 102 (E): HA 5.151 5.151 4.663 0.488 RESID 102 (E): C 176.066 176.066 175.605 0.461 RESID 102 (E): CA 55.404 55.404 55.467 -0.063 RESID 102 (E): CB 31.204 31.204 31.807 -0.603 RESID 102 (E): H 8.144 8.144 8.365 -0.221 RESID 103 (Y): N 125.807 125.807 120.277 5.530 RESID 103 (Y): HA 4.646 4.646 4.930 -0.284 RESID 103 (Y): C 174.711 174.711 174.004 0.707 RESID 103 (Y): CA 56.338 56.338 56.290 0.048 RESID 103 (Y): CB 40.189 40.189 40.865 -0.676 RESID 103 (Y): H 9.687 9.687 8.596 1.091 RESID 104 (R): N 124.463 124.463 122.531 1.932 RESID 104 (R): HA 4.627 4.627 4.899 -0.272 RESID 104 (R): C 174.570 174.570 174.669 -0.099 RESID 104 (R): CA 56.765 56.765 55.631 1.134 RESID 104 (R): CB 31.698 31.698 30.154 1.544 RESID 104 (R): H 8.902 8.902 8.776 0.126 RESID 105 (I): N 124.589 124.589 120.001 4.588 RESID 105 (I): HA 4.369 4.369 4.769 -0.400 RESID 105 (I): C 175.576 175.576 173.558 2.018 RESID 105 (I): CA 59.935 59.935 60.249 -0.314 RESID 105 (I): CB 39.811 39.811 42.736 -2.925 RESID 105 (I): H 8.289 8.289 7.997 0.292 RESID 106 (I): N 121.777 121.777 125.452 -3.675 RESID 106 (I): HA 5.038 5.038 4.608 0.430 RESID 106 (I): CA 59.223 59.223 59.415 -0.192 RESID 106 (I): CB 42.475 42.475 40.638 1.837 RESID 106 (I): H 8.765 8.765 8.553 0.212 RESID 109 (Q): HA 4.122 4.122 4.445 -0.323 RESID 109 (Q): C 175.724 175.724 176.037 -0.313 RESID 109 (Q): CA 56.472 56.472 55.104 1.368 RESID 109 (Q): CB 29.128 29.128 27.701 1.427 RESID 110 (Y): N 120.856 120.856 120.746 0.110 RESID 110 (Y): HA 4.489 4.489 3.955 0.534 RESID 110 (Y): CA 57.985 57.985 61.569 -3.584 RESID 110 (Y): CB 37.927 37.927 36.751 1.176 RESID 110 (Y): H 8.191 8.191 8.192 -0.001 RESID 111 (C): N 120.561 120.561 119.821 0.740 RESID 111 (C): HA 4.383 4.383 4.237 0.146 RESID 111 (C): C 174.692 174.692 175.368 -0.676 RESID 111 (C): CA 58.617 58.617 61.196 -2.579 RESID 111 (C): CB 27.976 27.976 28.532 -0.556 RESID 111 (C): H 8.166 8.166 8.449 -0.283 RESID 112 (G): N 111.467 111.467 107.738 3.729 RESID 112 (G): C 173.900 173.900 173.185 0.715 RESID 112 (G): CA 45.145 45.145 44.399 0.746 RESID 112 (G): H 8.239 8.239 7.699 0.540 RESID 113 (L): N 122.150 122.150 123.161 -1.011 RESID 113 (L): HA 4.324 4.324 4.151 0.173 RESID 113 (L): C 178.068 178.068 176.468 1.600 RESID 113 (L): CA 55.718 55.718 56.028 -0.310 RESID 113 (L): CB 42.079 42.079 42.457 -0.378 RESID 113 (L): H 8.179 8.179 8.246 -0.067 RESID 114 (G): N 109.278 109.278 112.454 -3.176 RESID 114 (G): C 174.142 174.142 173.030 1.112 RESID 114 (G): CA 45.349 45.349 44.276 1.073 RESID 114 (G): H 8.393 8.393 8.355 0.038 RESID 117 (N): N 120.387 120.387 116.048 4.339 RESID 117 (N): HA 4.678 4.678 5.040 -0.362 RESID 117 (N): C 174.422 174.422 175.477 -1.055 RESID 117 (N): CA 53.179 53.179 52.906 0.274 RESID 117 (N): CB 39.015 39.015 39.626 -0.611 RESID 117 (N): H 8.522 8.522 7.961 0.561 RESID 118 (M): N 120.526 120.526 123.794 -3.268 RESID 118 (M): C 173.321 173.321 176.210 -2.889 RESID 118 (M): CA 55.360 55.360 55.441 -0.081 RESID 118 (M): CB 34.467 34.467 33.814 0.653 RESID 118 (M): H 7.981 7.981 8.412 -0.431 RESID 119 (F): N 119.704 119.704 118.702 1.002 RESID 119 (F): HA 5.822 5.822 4.667 1.155 RESID 119 (F): C 174.894 174.894 177.253 -2.359 RESID 119 (F): CA 56.116 56.116 58.011 -1.895 RESID 119 (F): CB 42.377 42.377 40.447 1.930 RESID 119 (F): H 8.068 8.068 8.574 -0.506 RESID 120 (G): N 109.869 109.869 110.233 -0.364 RESID 120 (G): C 172.817 172.817 174.025 -1.208 RESID 120 (G): CA 44.281 44.281 44.976 -0.695 RESID 120 (G): H 8.984 8.984 8.825 0.159 RESID 121 (T): N 115.820 115.820 119.663 -3.843 RESID 121 (T): HA 5.068 5.068 4.511 0.557 RESID 121 (T): C 173.062 173.062 173.928 -0.866 RESID 121 (T): CA 62.745 62.745 63.976 -1.231 RESID 121 (T): CB 72.533 72.533 68.996 3.537 RESID 121 (T): H 8.123 8.123 8.187 -0.064 RESID 122 (I): N 127.420 127.420 128.203 -0.783 RESID 122 (I): HA 4.835 4.835 4.355 0.480 RESID 122 (I): C 174.260 174.260 173.048 1.212 RESID 122 (I): CA 60.076 60.076 60.936 -0.860 RESID 122 (I): CB 40.399 40.399 42.855 -2.456 RESID 122 (I): H 9.152 9.152 9.165 -0.013 RESID 123 (V): N 130.032 130.032 125.457 4.575 RESID 123 (V): HA 4.379 4.379 4.266 0.113 RESID 123 (V): C 174.012 174.012 173.234 0.778 RESID 123 (V): CA 61.811 61.811 59.668 2.143 RESID 123 (V): CB 33.280 33.280 34.839 -1.559 RESID 123 (V): H 9.601 9.601 8.800 0.801 RESID 124 (V): N 128.765 128.765 130.098 -1.333 RESID 124 (V): HA 4.699 4.699 4.526 0.173 RESID 124 (V): C 177.239 177.239 175.389 1.850 RESID 124 (V): CA 60.565 60.565 60.686 -0.121 RESID 124 (V): CB 31.303 31.303 32.585 -1.282 RESID 124 (V): H 9.056 9.056 7.683 1.373 RESID 125 (K): N 129.953 129.953 128.457 1.496 RESID 125 (K): HA 4.341 4.341 4.559 -0.218 RESID 125 (K): C 175.317 175.317 175.771 -0.454 RESID 125 (K): CA 55.449 55.449 54.147 1.302 RESID 125 (K): CB 33.577 33.577 32.763 0.814 RESID 125 (K): H 8.854 8.854 8.631 0.223 N HA C CA CB H RESID 3 (I): 2.622 -0.183 0.173 0.414 0.136 -0.096 RESID 4 (P): ----- -0.117 0.757 0.570 -0.466 ----- RESID 5 (A): 3.679 -0.272 0.782 0.305 -0.297 -0.079 RESID 6 (G): -3.803 ----- -0.859 -0.662 ----- -0.130 RESID 7 (K): -1.926 -0.323 0.293 0.243 -0.995 -0.286 RESID 8 (L): 8.061 0.349 1.538 -0.710 0.735 -0.232 RESID 9 (E): 4.642 -0.295 -0.172 1.554 -3.029 0.308 RESID 10 (R): 1.363 0.412 0.032 -0.583 1.758 -0.375 RESID 11 (V): -2.379 -0.027 -1.274 -0.143 0.363 0.089 RESID 12 (D): 6.987 -0.082 ----- -1.252 -2.394 0.108 RESID 13 (P): ----- ----- 0.114 0.515 -0.427 ----- RESID 14 (T): -6.295 0.195 1.111 -1.470 0.299 0.230 RESID 15 (T): -0.227 0.248 2.840 -0.030 0.795 -0.594 RESID 16 (V): -0.279 0.143 0.549 0.457 -0.705 -0.251 RESID 17 (R): -0.433 -0.055 -2.138 -1.215 -0.495 -0.063 RESID 18 (Q): 0.015 0.051 -0.337 0.421 1.723 -0.506 RESID 19 (E): 0.779 0.005 0.243 -0.572 -0.096 0.157 RESID 20 (G): 2.162 ----- 1.544 -0.230 ----- 0.751 RESID 21 (P): ----- -0.493 0.053 0.314 -1.047 ----- RESID 22 (W): 1.086 -0.280 -2.010 2.643 0.926 0.684 RESID 23 (A): -0.805 -0.579 -0.613 1.192 -0.704 -0.206 RESID 24 (D): -2.474 0.056 1.484 -1.483 -1.283 0.170 RESID 25 (P): ----- -0.182 0.284 -0.068 -0.225 ----- RESID 26 (A): -0.882 0.034 0.335 -0.235 -0.003 0.016 RESID 27 (Q): 1.945 0.260 -0.603 -0.388 0.972 0.128 RESID 28 (A): -0.145 0.005 0.294 1.805 1.224 -0.405 RESID 29 (V): -0.910 0.392 1.752 1.191 -2.410 0.449 RESID 30 (V): 4.894 -0.123 0.742 0.217 -0.944 1.725 RESID 31 (Q): 1.957 -0.205 0.791 0.766 -1.162 0.315 RESID 32 (T): -0.470 -0.030 -0.472 -0.166 -1.063 0.208 RESID 33 (G): 2.555 ----- -1.975 1.910 ----- 0.509 RESID 34 (P): ----- ----- 0.386 0.396 -1.034 ----- RESID 35 (N): 4.659 0.161 0.380 -0.816 0.269 0.287 RESID 36 (Q): 2.286 0.669 -0.569 0.280 3.134 -0.522 RESID 37 (Y): 0.991 -0.109 -1.702 0.304 0.599 0.494 RESID 38 (T): 1.566 0.789 -1.515 -0.864 1.293 0.674 RESID 39 (V): -2.477 0.837 0.050 -2.001 1.507 1.025 RESID 40 (Y): 3.749 -0.195 -0.942 2.127 -2.669 0.629 RESID 41 (V): 3.606 0.558 1.375 -0.974 0.246 -0.530 RESID 42 (L): -0.273 0.158 -0.495 -1.082 1.511 0.962 RESID 43 (A): 0.519 0.008 -1.943 -1.353 -2.052 0.512 RESID 44 (F): 0.736 0.332 -1.269 -2.088 1.065 0.243 RESID 45 (A): 0.591 -0.752 0.947 -5.696 -2.911 1.130 RESID 46 (F): 9.155 0.528 -1.960 2.970 1.255 -0.158 RESID 47 (G): 3.615 ----- -4.649 0.445 ----- -0.011 RESID 48 (Y): -0.322 0.718 1.206 -1.232 0.713 -0.220 RESID 49 (Q): 0.483 -0.003 ----- -1.520 2.267 0.590 RESID 50 (P): ----- 0.146 -1.565 -0.298 2.423 ----- RESID 51 (N): -4.404 0.006 ----- -0.201 1.556 -0.207 RESID 52 (P): ----- 0.848 0.477 0.804 4.491 ----- RESID 53 (I): -4.672 0.016 -0.539 0.307 2.917 -0.078 RESID 54 (E): 1.224 0.877 -0.261 -1.205 -0.300 0.542 RESID 55 (V): -10.319 0.341 -1.205 -2.578 0.755 -0.079 RESID 56 (P): ----- -0.059 0.223 -0.378 0.428 ----- RESID 57 (Q): -2.772 -0.180 0.107 0.790 -1.045 0.521 RESID 58 (G): 1.595 ----- -0.696 1.333 ----- 0.006 RESID 59 (A): -2.459 0.011 0.534 -0.444 -0.517 -0.359 RESID 60 (E): 4.272 0.012 -1.648 -0.246 -0.443 0.157 RESID 61 (I): 9.006 0.282 0.108 -1.278 -3.445 0.803 RESID 62 (V): 3.898 -0.724 -0.128 1.852 0.861 0.901 RESID 63 (F): -3.246 0.473 0.095 -1.835 -0.327 0.682 RESID 64 (K): 1.849 -0.327 0.055 -0.933 -1.162 0.429 RESID 65 (I): -0.410 0.511 0.526 -0.469 0.617 0.942 RESID 66 (T): -0.053 0.023 -1.340 0.149 1.102 0.329 RESID 67 (S): -6.513 1.118 1.729 -4.478 0.509 -1.396 RESID 68 (P): ----- 0.456 -1.357 -2.199 0.391 ----- RESID 69 (D): 2.508 -0.141 -0.601 1.331 1.233 0.286 RESID 70 (V): 5.429 0.190 0.965 -1.027 -0.142 3.118 RESID 71 (I): -0.371 0.681 ----- 1.599 0.781 -0.927 RESID 73 (G): ----- ----- -0.332 0.267 ----- ----- RESID 74 (F): 5.628 -0.605 -2.420 3.801 0.001 1.535 RESID 75 (H): 4.062 0.684 -1.658 -3.385 -2.078 -0.960 RESID 76 (V): -0.553 0.147 1.273 -0.320 -5.127 -1.534 RESID 77 (E): 8.678 -0.172 -0.713 1.619 -0.205 0.683 RESID 78 (G): 4.184 ----- 0.150 -0.513 ----- -0.629 RESID 79 (T): -5.991 0.476 0.330 -0.499 1.692 0.265 RESID 80 (N): -3.867 0.253 1.278 -1.015 -0.058 -0.816 RESID 81 (I): -0.580 -0.022 1.954 1.033 0.002 1.104 RESID 82 (N): 2.808 0.270 -1.126 2.578 0.722 0.645 RESID 83 (V): 2.820 0.214 -0.130 -1.199 1.984 0.242 RESID 84 (E): -0.091 0.104 -0.060 -0.524 -1.258 0.133 RESID 85 (V): 0.814 -0.357 -1.575 0.743 -2.945 0.201 RESID 86 (L): 6.943 0.229 ----- -0.954 1.564 0.920 RESID 87 (P): ----- 0.234 0.764 -0.520 -0.989 ----- RESID 88 (G): 4.648 ----- 0.166 -0.022 ----- 0.480 RESID 89 (E): 0.846 0.432 2.835 -0.614 -1.486 0.249 RESID 90 (V): 4.673 -0.745 2.106 1.941 -0.228 0.211 RESID 91 (S): 3.314 0.237 -0.895 -0.466 -0.664 1.266 RESID 92 (T): 2.744 0.382 0.559 0.443 0.030 0.619 RESID 93 (V): 0.157 0.109 -2.141 -1.046 2.111 0.372 RESID 94 (R): -0.705 0.458 0.423 -0.455 2.574 -0.187 RESID 95 (Y): -0.358 -0.440 -1.183 1.460 3.809 1.455 RESID 96 (T): -0.396 0.032 -0.622 0.376 -0.752 -1.061 RESID 97 (F): 1.373 -0.028 -0.088 0.259 -1.365 0.265 RESID 98 (K): 4.306 0.047 0.120 0.471 -0.524 0.012 RESID 99 (R): -0.790 0.306 0.803 -1.262 -0.377 -0.155 RESID 100 (P): ----- 0.102 -1.250 -0.073 0.288 ----- RESID 101 (G): 0.216 ----- -0.821 -0.730 ----- 1.000 RESID 102 (E): -4.977 0.488 0.461 -0.063 -0.603 -0.221 RESID 103 (Y): 5.530 -0.284 0.707 0.048 -0.676 1.091 RESID 104 (R): 1.932 -0.272 -0.099 1.134 1.544 0.126 RESID 105 (I): 4.588 -0.400 2.018 -0.314 -2.925 0.292 RESID 106 (I): -3.675 0.430 ----- -0.192 1.837 0.212 RESID 109 (Q): ----- -0.323 -0.313 1.368 1.427 ----- RESID 110 (Y): 0.110 0.534 ----- -3.584 1.176 -0.001 RESID 111 (C): 0.740 0.146 -0.676 -2.579 -0.556 -0.283 RESID 112 (G): 3.729 ----- 0.715 0.746 ----- 0.540 RESID 113 (L): -1.011 0.173 1.600 -0.310 -0.378 -0.067 RESID 114 (G): -3.176 ----- 1.112 1.073 ----- 0.038 RESID 117 (N): 4.339 -0.362 -1.055 0.274 -0.611 0.561 RESID 118 (M): -3.268 ----- -2.889 -0.081 0.653 -0.431 RESID 119 (F): 1.002 1.155 -2.359 -1.895 1.930 -0.506 RESID 120 (G): -0.364 ----- -1.208 -0.695 ----- 0.159 RESID 121 (T): -3.843 0.557 -0.866 -1.231 3.537 -0.064 RESID 122 (I): -0.783 0.480 1.212 -0.860 -2.456 -0.013 RESID 123 (V): 4.575 0.113 0.778 2.143 -1.559 0.801 RESID 124 (V): -1.333 0.173 1.850 -0.121 -1.282 1.373 RESID 125 (K): 1.496 -0.218 -0.454 1.302 0.814 0.223 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 126 Average Difference: -1.074 +/- 3.546 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 126 Average Difference: -0.118 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 112 Average Difference: 0.093 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 119 Average Difference: 0.146 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 107 Average Difference: -0.054 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 126 Average Difference: -0.214 +/- 0.717 ppm