For BMRB entry 19510: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 124.582 -2.034 RESID 4 (F): HA 4.680 4.680 4.573 0.107 RESID 4 (F): CA 57.087 57.087 58.195 -1.108 RESID 4 (F): CB 38.126 38.126 42.108 -3.982 RESID 4 (F): H 8.328 8.328 7.879 0.449 RESID 7 (R): N 121.962 121.962 119.527 2.435 RESID 7 (R): HA 4.265 4.265 4.011 0.254 RESID 7 (R): C 176.683 176.683 175.074 1.609 RESID 7 (R): CA 56.502 56.502 56.915 -0.413 RESID 7 (R): CB 28.840 28.840 30.496 -1.656 RESID 7 (R): H 8.339 8.339 7.869 0.470 RESID 8 (E): N 121.095 121.095 121.113 -0.018 RESID 8 (E): HA 4.233 4.233 4.252 -0.019 RESID 8 (E): C 176.964 176.964 176.680 0.284 RESID 8 (E): CA 57.517 57.517 56.598 0.919 RESID 8 (E): CB 27.744 27.744 29.959 -2.215 RESID 8 (E): H 8.384 8.384 8.485 -0.101 RESID 9 (R): N 121.320 121.320 121.085 0.235 RESID 9 (R): HA 4.310 4.310 4.378 -0.068 RESID 9 (R): C 176.563 176.563 175.622 0.941 RESID 9 (R): CA 56.233 56.233 55.587 0.646 RESID 9 (R): CB 28.977 28.977 31.570 -2.593 RESID 9 (R): H 8.291 8.291 8.249 0.042 RESID 10 (A): N 123.900 123.900 122.423 1.477 RESID 10 (A): HA 4.333 4.333 4.643 -0.310 RESID 10 (A): C 178.129 178.129 176.687 1.442 RESID 10 (A): CA 52.348 52.348 52.059 0.289 RESID 10 (A): CB 17.396 17.396 19.621 -2.225 RESID 10 (A): H 8.225 8.225 8.622 -0.397 RESID 11 (H): N 117.829 117.829 119.500 -1.671 RESID 11 (H): HA 4.740 4.740 4.531 0.209 RESID 11 (H): C 175.013 175.013 174.765 0.248 RESID 11 (H): CA 55.041 55.041 55.321 -0.280 RESID 11 (H): CB 27.391 27.391 29.142 -1.750 RESID 11 (H): H 8.500 8.500 9.005 -0.505 RESID 12 (E): N 121.398 121.398 119.141 2.257 RESID 12 (E): HA 4.326 4.326 3.934 0.392 RESID 12 (E): C 176.808 176.808 176.217 0.591 RESID 12 (E): CA 56.517 56.517 56.810 -0.293 RESID 12 (E): CB 28.289 28.289 28.519 -0.230 RESID 12 (E): H 8.456 8.456 8.097 0.359 RESID 13 (A): N 124.231 124.231 126.644 -2.413 RESID 13 (A): HA 4.309 4.309 3.849 0.460 RESID 13 (A): C 178.197 178.197 178.945 -0.748 RESID 13 (A): CA 53.511 53.511 53.856 -0.345 RESID 13 (A): CB 17.174 17.174 17.941 -0.767 RESID 13 (A): H 8.444 8.444 8.599 -0.155 RESID 14 (K): N 120.159 120.159 118.353 1.806 RESID 14 (K): HA 4.257 4.257 4.266 -0.009 RESID 14 (K): C 176.757 176.757 178.797 -2.040 RESID 14 (K): CA 56.461 56.461 58.943 -2.482 RESID 14 (K): CB 31.191 31.191 32.477 -1.286 RESID 14 (K): H 8.136 8.136 7.494 0.642 RESID 15 (F): N 118.588 118.588 117.483 1.105 RESID 15 (F): HA 4.527 4.527 4.386 0.141 RESID 15 (F): C 175.635 175.635 176.336 -0.701 RESID 15 (F): CA 57.992 57.992 59.683 -1.691 RESID 15 (F): CB 37.908 37.908 38.936 -1.028 RESID 15 (F): H 7.998 7.998 8.175 -0.177 RESID 16 (A): N 122.847 122.847 118.538 4.309 RESID 16 (A): HA 4.317 4.317 4.496 -0.179 RESID 16 (A): C 177.641 177.641 175.773 1.868 RESID 16 (A): CA 52.317 52.317 52.036 0.281 RESID 16 (A): CB 17.378 17.378 19.422 -2.044 RESID 16 (A): H 8.172 8.172 7.998 0.174 RESID 17 (H): N 115.904 115.904 117.843 -1.939 RESID 17 (H): HA 4.839 4.839 4.730 0.109 RESID 17 (H): CA 54.594 54.594 56.072 -1.478 RESID 17 (H): CB 27.532 27.532 32.108 -4.576 RESID 17 (H): H 8.218 8.218 8.395 -0.177 RESID 18 (D): N 121.432 121.432 121.801 -0.369 RESID 18 (D): HA 4.758 4.758 4.694 0.064 RESID 18 (D): CA 53.004 53.004 54.636 -1.631 RESID 18 (D): CB 39.571 39.571 41.592 -2.021 RESID 18 (D): H 8.103 8.103 7.974 0.129 RESID 19 (A): N 126.628 126.628 123.732 2.896 RESID 19 (A): HA 4.303 4.303 4.215 0.088 RESID 19 (A): CA 53.177 53.177 54.266 -1.089 RESID 19 (A): CB 17.231 17.231 19.510 -2.279 RESID 19 (A): H 8.588 8.588 8.351 0.237 RESID 20 (E): N 119.826 119.826 119.295 0.531 RESID 20 (E): HA 4.314 4.314 4.136 0.178 RESID 20 (E): CA 57.403 57.403 59.372 -1.969 RESID 20 (E): CB 27.780 27.780 29.191 -1.411 RESID 20 (E): H 8.391 8.391 8.757 -0.366 RESID 21 (L): N 122.268 122.268 117.773 4.495 RESID 21 (L): HA 4.179 4.179 4.226 -0.047 RESID 21 (L): CA 56.531 56.531 56.821 -0.290 RESID 21 (L): CB 40.255 40.255 41.565 -1.310 RESID 21 (L): H 8.134 8.134 8.164 -0.030 RESID 22 (N): N 118.005 118.005 119.678 -1.673 RESID 22 (N): HA 4.665 4.665 3.690 0.975 RESID 22 (N): CA 55.493 55.493 55.550 -0.057 RESID 22 (N): CB 37.084 37.084 37.881 -0.797 RESID 22 (N): H 8.456 8.456 7.751 0.705 RESID 23 (F): N 121.379 121.379 121.048 0.331 RESID 23 (F): HA 4.509 4.509 3.986 0.523 RESID 23 (F): CA 59.496 59.496 61.380 -1.884 RESID 23 (F): CB 37.380 37.380 38.889 -1.508 RESID 23 (F): H 8.453 8.453 8.866 -0.413 RESID 24 (K): N 120.674 120.674 118.645 2.029 RESID 24 (K): HA 4.191 4.191 3.913 0.278 RESID 24 (K): C 179.309 179.309 178.657 0.652 RESID 24 (K): CA 58.132 58.132 59.487 -1.355 RESID 24 (K): CB 31.828 31.828 31.835 -0.007 RESID 24 (K): H 8.504 8.504 7.766 0.738 RESID 25 (A): N 123.584 123.584 120.633 2.951 RESID 25 (A): HA 4.146 4.146 4.245 -0.099 RESID 25 (A): C 178.243 178.243 178.755 -0.512 RESID 25 (A): CA 53.760 53.760 53.824 -0.064 RESID 25 (A): CB 16.827 16.827 18.559 -1.732 RESID 25 (A): H 8.841 8.841 7.676 1.165 RESID 26 (E): N 122.239 122.239 118.313 3.926 RESID 26 (E): HA 4.083 4.083 3.976 0.107 RESID 26 (E): C 177.265 177.265 177.455 -0.190 RESID 26 (E): CA 57.850 57.850 58.788 -0.938 RESID 26 (E): CB 28.891 28.891 29.879 -0.988 RESID 26 (E): H 8.482 8.482 7.866 0.616 RESID 27 (A): N 122.124 122.124 120.774 1.350 RESID 27 (A): HA 4.352 4.352 4.397 -0.045 RESID 27 (A): C 180.552 180.552 179.126 1.426 RESID 27 (A): CA 53.519 53.519 52.766 0.753 RESID 27 (A): CB 16.410 16.410 19.963 -3.553 RESID 27 (A): H 8.043 8.043 7.956 0.087 RESID 28 (R): N 120.375 120.375 117.769 2.606 RESID 28 (R): HA 4.441 4.441 3.952 0.489 RESID 28 (R): C 176.309 176.309 177.894 -1.585 RESID 28 (R): CA 55.369 55.369 58.716 -3.347 RESID 28 (R): CB 28.480 28.480 29.166 -0.686 RESID 28 (R): H 8.101 8.101 8.441 -0.340 RESID 29 (R): N 122.734 122.734 117.049 5.685 RESID 29 (R): HA 3.743 3.743 4.000 -0.257 RESID 29 (R): CA 58.672 58.672 58.607 0.065 RESID 29 (R): CB 29.051 29.051 29.421 -0.370 RESID 29 (R): H 8.901 8.901 8.306 0.595 RESID 30 (N): N 119.961 119.961 115.235 4.726 RESID 30 (N): HA 4.634 4.634 4.784 -0.150 RESID 30 (N): C 175.888 175.888 177.265 -1.377 RESID 30 (N): CA 55.147 55.147 53.441 1.706 RESID 30 (N): CB 35.418 35.418 39.560 -4.142 RESID 30 (N): H 8.429 8.429 8.261 0.168 RESID 31 (R): N 123.400 123.400 122.488 0.912 RESID 31 (R): HA 4.282 4.282 4.093 0.189 RESID 31 (R): C 177.804 177.804 177.643 0.161 RESID 31 (R): CA 58.132 58.132 58.910 -0.778 RESID 31 (R): CB 27.636 27.636 29.990 -2.354 RESID 31 (R): H 8.052 8.052 7.819 0.233 RESID 32 (L): N 119.872 119.872 114.203 5.669 RESID 32 (L): HA 4.318 4.318 4.665 -0.347 RESID 32 (L): C 180.602 180.602 177.687 2.915 RESID 32 (L): CA 56.471 56.471 54.920 1.551 RESID 32 (L): CB 40.558 40.558 40.983 -0.425 RESID 32 (L): H 8.752 8.752 7.468 1.284 RESID 33 (L): N 124.468 124.468 120.757 3.711 RESID 33 (L): HA 4.301 4.301 4.261 0.040 RESID 33 (L): C 177.992 177.992 178.885 -0.893 RESID 33 (L): CA 56.482 56.482 57.650 -1.167 RESID 33 (L): CB 41.626 41.626 41.498 0.128 RESID 33 (L): H 9.273 9.273 7.961 1.312 RESID 34 (G): N 109.045 109.045 106.706 2.339 RESID 34 (G): C 174.530 174.530 175.505 -0.975 RESID 34 (G): CA 45.447 45.447 47.048 -1.601 RESID 34 (G): H 8.907 8.907 8.504 0.403 RESID 35 (E): N 123.414 123.414 121.235 2.179 RESID 35 (E): HA 4.177 4.177 4.145 0.032 RESID 35 (E): C 178.866 178.866 178.532 0.334 RESID 35 (E): CA 59.564 59.564 58.394 1.170 RESID 35 (E): CB 27.692 27.692 29.346 -1.655 RESID 35 (E): H 8.935 8.935 8.578 0.357 RESID 36 (W): N 124.774 124.774 122.136 2.638 RESID 36 (W): HA 4.604 4.604 4.423 0.181 RESID 36 (W): C 177.618 177.618 177.159 0.459 RESID 36 (W): CA 58.867 58.867 60.531 -1.664 RESID 36 (W): CB 26.021 26.021 29.591 -3.570 RESID 36 (W): H 8.531 8.531 7.413 1.118 RESID 37 (A): N 123.777 123.777 121.279 2.498 RESID 37 (A): HA 3.403 3.403 3.294 0.109 RESID 37 (A): C 177.427 177.427 179.353 -1.926 RESID 37 (A): CA 53.148 53.148 54.529 -1.381 RESID 37 (A): CB 18.440 18.440 17.964 0.476 RESID 37 (A): H 9.141 9.141 8.118 1.023 RESID 38 (A): N 119.259 119.259 121.382 -2.123 RESID 38 (A): HA 3.523 3.523 3.892 -0.369 RESID 38 (A): C 178.670 178.670 179.513 -0.843 RESID 38 (A): CA 53.882 53.882 55.568 -1.686 RESID 38 (A): CB 17.083 17.083 18.080 -0.997 RESID 38 (A): H 8.788 8.788 8.759 0.029 RESID 39 (G): N 104.011 104.011 106.779 -2.768 RESID 39 (G): C 177.232 177.232 176.879 0.353 RESID 39 (G): CA 45.519 45.519 46.922 -1.403 RESID 39 (G): H 7.756 7.756 7.880 -0.124 RESID 40 (L): N 125.340 125.340 121.799 3.541 RESID 40 (L): HA 4.111 4.111 3.913 0.198 RESID 40 (L): C 178.203 178.203 178.347 -0.144 RESID 40 (L): CA 56.123 56.123 57.201 -1.078 RESID 40 (L): CB 40.764 40.764 41.614 -0.850 RESID 40 (L): H 7.511 7.511 7.347 0.164 RESID 41 (L): N 117.234 117.234 114.714 2.520 RESID 41 (L): HA 4.139 4.139 4.285 -0.146 RESID 41 (L): C 176.119 176.119 177.539 -1.420 RESID 41 (L): CA 53.213 53.213 54.692 -1.479 RESID 41 (L): CB 41.092 41.092 41.893 -0.801 RESID 41 (L): H 7.692 7.692 7.835 -0.143 RESID 42 (G): N 109.595 109.595 107.094 2.501 RESID 42 (G): C 173.775 173.775 174.279 -0.504 RESID 42 (G): CA 44.409 44.409 45.077 -0.667 RESID 42 (G): H 7.896 7.896 7.838 0.058 RESID 43 (K): N 119.965 119.965 122.220 -2.255 RESID 43 (K): HA 4.737 4.737 4.422 0.315 RESID 43 (K): C 175.246 175.246 175.469 -0.223 RESID 43 (K): CA 54.189 54.189 55.949 -1.760 RESID 43 (K): CB 33.208 33.208 33.278 -0.070 RESID 43 (K): H 8.104 8.104 8.070 0.034 RESID 44 (T): N 114.199 114.199 112.170 2.029 RESID 44 (T): HA 4.773 4.773 4.503 0.270 RESID 44 (T): C 174.392 174.392 174.561 -0.169 RESID 44 (T): CA 58.348 58.348 59.854 -1.506 RESID 44 (T): CB 70.921 70.921 72.037 -1.116 RESID 44 (T): H 8.958 8.958 8.184 0.774 RESID 45 (G): N 109.657 109.657 110.072 -0.415 RESID 45 (G): C 175.330 175.330 175.216 0.114 RESID 45 (G): CA 45.315 45.315 46.370 -1.055 RESID 45 (G): H 8.885 8.885 8.496 0.389 RESID 46 (D): N 128.403 128.403 123.669 4.734 RESID 46 (D): HA 4.561 4.561 4.494 0.067 RESID 46 (D): C 177.343 177.343 177.621 -0.278 RESID 46 (D): CA 55.829 55.829 56.278 -0.449 RESID 46 (D): CB 39.039 39.039 40.752 -1.713 RESID 46 (D): H 9.318 9.318 8.571 0.747 RESID 47 (D): N 121.367 121.367 119.201 2.166 RESID 47 (D): HA 4.668 4.668 4.412 0.256 RESID 47 (D): CA 55.545 55.545 57.380 -1.835 RESID 47 (D): CB 39.415 39.415 41.037 -1.622 RESID 47 (D): H 8.521 8.521 8.077 0.444 RESID 48 (A): N 123.210 123.210 122.432 0.778 RESID 48 (A): HA 3.940 3.940 4.187 -0.247 RESID 48 (A): CA 53.331 53.331 55.054 -1.723 RESID 48 (A): CB 16.036 16.036 18.848 -2.812 RESID 48 (A): H 7.262 7.262 7.361 -0.099 RESID 49 (R): N 120.088 120.088 119.516 0.572 RESID 49 (R): HA 4.126 4.126 4.052 0.074 RESID 49 (R): CA 57.876 57.876 59.288 -1.412 RESID 49 (R): CB 28.774 28.774 30.026 -1.252 RESID 49 (R): H 7.805 7.805 8.217 -0.412 RESID 50 (A): N 121.061 121.061 121.924 -0.863 RESID 50 (A): HA 4.218 4.218 4.126 0.092 RESID 50 (A): CA 53.399 53.399 54.404 -1.005 RESID 50 (A): CB 16.672 16.672 18.083 -1.411 RESID 50 (A): H 8.387 8.387 8.283 0.104 RESID 51 (Y): N 119.264 119.264 120.587 -1.323 RESID 51 (Y): HA 4.231 4.231 4.167 0.064 RESID 51 (Y): C 178.335 178.335 177.782 0.553 RESID 51 (Y): CA 60.493 60.493 60.003 0.490 RESID 51 (Y): CB 37.094 37.094 38.554 -1.460 RESID 51 (Y): H 8.095 8.095 7.690 0.405 RESID 52 (A): N 124.002 124.002 121.964 2.038 RESID 52 (A): HA 3.899 3.899 3.754 0.145 RESID 52 (A): C 178.352 178.352 179.094 -0.742 RESID 52 (A): CA 54.394 54.394 54.862 -0.468 RESID 52 (A): CB 16.369 16.369 18.390 -2.021 RESID 52 (A): H 8.651 8.651 8.589 0.062 RESID 53 (L): N 116.593 116.593 116.306 0.287 RESID 53 (L): HA 4.301 4.301 4.240 0.061 RESID 53 (L): C 177.452 177.452 177.367 0.085 RESID 53 (L): CA 55.412 55.412 55.786 -0.374 RESID 53 (L): CB 40.510 40.510 41.641 -1.131 RESID 53 (L): H 7.664 7.664 7.516 0.148 RESID 54 (T): N 110.998 110.998 114.299 -3.301 RESID 54 (T): HA 4.401 4.401 4.441 -0.040 RESID 54 (T): CA 61.997 61.997 62.018 -0.021 RESID 54 (T): CB 67.988 67.988 69.137 -1.149 RESID 54 (T): H 7.962 7.962 7.769 0.193 RESID 55 (V): N 123.907 123.907 124.672 -0.765 RESID 55 (V): HA 3.869 3.869 4.287 -0.418 RESID 55 (V): CA 62.373 62.373 61.478 0.895 RESID 55 (V): CB 29.037 29.037 32.082 -3.045 RESID 55 (V): H 7.217 7.217 7.606 -0.389 RESID 56 (V): N 119.176 119.176 124.574 -5.398 RESID 56 (V): HA 4.300 4.300 4.749 -0.449 RESID 56 (V): CA 55.363 55.363 62.325 -6.962 RESID 56 (V): CB 32.466 32.466 35.094 -2.628 RESID 56 (V): H 7.474 7.474 8.037 -0.563 RESID 57 (T): N 114.951 114.951 120.398 -5.447 RESID 57 (T): HA 4.509 4.509 4.635 -0.126 RESID 57 (T): CA 60.698 60.698 61.774 -1.076 RESID 57 (T): CB 68.177 68.177 69.896 -1.719 RESID 57 (T): H 7.992 7.992 9.421 -1.429 RESID 58 (S): N 119.820 119.820 117.726 2.094 RESID 58 (S): HA 4.554 4.554 4.163 0.391 RESID 58 (S): CA 57.409 57.409 58.148 -0.739 RESID 58 (S): CB 62.399 62.399 62.693 -0.294 RESID 58 (S): H 8.473 8.473 8.119 0.354 RESID 59 (D): N 122.199 122.199 121.081 1.118 RESID 59 (D): HA 4.762 4.762 4.584 0.178 RESID 59 (D): C 175.459 175.459 176.976 -1.517 RESID 59 (D): CA 52.469 52.469 55.056 -2.587 RESID 59 (D): CB 39.455 39.455 41.522 -2.067 RESID 59 (D): H 8.285 8.285 7.884 0.401 RESID 60 (F): HA 4.182 4.182 4.284 -0.102 RESID 60 (F): CA 59.253 59.253 58.957 0.296 RESID 60 (F): CB 35.163 35.163 38.328 -3.164 RESID 63 (P): HA 4.606 4.606 4.358 0.248 RESID 63 (P): CA 55.716 55.716 63.071 -7.354 RESID 63 (P): CB 30.732 30.732 31.933 -1.202 RESID 64 (G): N 110.382 110.382 112.765 -2.383 RESID 64 (G): CA 44.280 44.280 45.438 -1.158 RESID 64 (G): H 8.706 8.706 8.589 0.117 RESID 65 (D): N 121.977 121.977 121.360 0.617 RESID 65 (D): HA 4.663 4.663 4.630 0.033 RESID 65 (D): CA 55.765 55.765 53.740 2.025 RESID 65 (D): CB 39.579 39.579 42.926 -3.347 RESID 65 (D): H 8.661 8.661 7.994 0.667 RESID 66 (E): N 120.065 120.065 121.396 -1.331 RESID 66 (E): HA 4.437 4.437 4.066 0.371 RESID 66 (E): CA 57.520 57.520 57.027 0.493 RESID 66 (E): CB 27.598 27.598 28.356 -0.758 RESID 66 (E): H 8.643 8.643 8.508 0.135 RESID 67 (D): N 120.033 120.033 121.733 -1.700 RESID 67 (D): HA 4.609 4.609 4.776 -0.167 RESID 67 (D): CA 55.601 55.601 56.439 -0.838 RESID 67 (D): CB 39.106 39.106 42.701 -3.595 RESID 67 (D): H 8.272 8.272 8.721 -0.449 RESID 68 (V): N 123.206 123.206 121.475 1.731 RESID 68 (V): HA 3.817 3.817 3.741 0.076 RESID 68 (V): CA 65.715 65.715 67.226 -1.511 RESID 68 (V): CB 30.705 30.705 31.723 -1.018 RESID 68 (V): H 8.045 8.045 8.789 -0.744 RESID 69 (F): N 120.600 120.600 121.041 -0.441 RESID 69 (F): HA 4.158 4.158 4.141 0.017 RESID 69 (F): CA 61.013 61.013 61.335 -0.322 RESID 69 (F): CB 37.455 37.455 38.455 -1.000 RESID 69 (F): H 8.488 8.488 7.979 0.509 RESID 70 (R): N 117.820 117.820 119.601 -1.781 RESID 70 (R): HA 3.755 3.755 3.658 0.097 RESID 70 (R): C 178.813 178.813 178.404 0.409 RESID 70 (R): CA 58.184 58.184 59.586 -1.402 RESID 70 (R): CB 28.899 28.899 29.999 -1.100 RESID 70 (R): H 8.611 8.611 8.417 0.194 RESID 71 (K): N 121.726 121.726 119.412 2.314 RESID 71 (K): HA 4.253 4.253 4.153 0.100 RESID 71 (K): C 177.020 177.020 179.069 -2.049 RESID 71 (K): CA 58.490 58.490 59.029 -0.539 RESID 71 (K): CB 31.216 31.216 32.207 -0.991 RESID 71 (K): H 7.686 7.686 8.178 -0.492 RESID 72 (L): N 119.355 119.355 121.332 -1.977 RESID 72 (L): HA 4.051 4.051 4.001 0.050 RESID 72 (L): C 177.378 177.378 178.918 -1.540 RESID 72 (L): CA 56.317 56.317 58.627 -2.311 RESID 72 (L): CB 41.148 41.148 42.030 -0.882 RESID 72 (L): H 8.215 8.215 8.744 -0.529 RESID 73 (A): N 121.106 121.106 119.193 1.913 RESID 73 (A): HA 3.767 3.767 4.131 -0.364 RESID 73 (A): C 179.644 179.644 178.336 1.308 RESID 73 (A): CA 53.263 53.263 54.407 -1.143 RESID 73 (A): CB 15.930 15.930 18.448 -2.518 RESID 73 (A): H 9.143 9.143 8.752 0.391 RESID 74 (A): N 119.383 119.383 121.114 -1.731 RESID 74 (A): HA 4.384 4.384 4.179 0.205 RESID 74 (A): C 179.752 179.752 179.771 -0.019 RESID 74 (A): CA 53.524 53.524 53.686 -0.162 RESID 74 (A): CB 17.094 17.094 18.882 -1.788 RESID 74 (A): H 7.403 7.403 7.371 0.032 RESID 75 (D): N 120.226 120.226 121.084 -0.858 RESID 75 (D): HA 4.523 4.523 4.420 0.103 RESID 75 (D): C 177.704 177.704 177.810 -0.106 RESID 75 (D): CA 55.312 55.312 57.248 -1.936 RESID 75 (D): CB 38.326 38.326 41.354 -3.028 RESID 75 (D): H 8.536 8.536 8.416 0.120 RESID 76 (L): N 115.468 115.468 118.849 -3.381 RESID 76 (L): HA 4.392 4.392 4.369 0.023 RESID 76 (L): C 174.790 174.790 175.202 -0.412 RESID 76 (L): CA 52.624 52.624 53.124 -0.500 RESID 76 (L): CB 39.594 39.594 42.026 -2.432 RESID 76 (L): H 8.612 8.612 8.276 0.336 RESID 77 (E): N 124.725 124.725 120.518 4.207 RESID 77 (E): HA 4.343 4.343 4.082 0.261 RESID 77 (E): C 176.953 176.953 176.877 0.076 RESID 77 (E): CA 57.345 57.345 58.074 -0.729 RESID 77 (E): CB 27.555 27.555 29.159 -1.604 RESID 77 (E): H 7.158 7.158 7.146 0.012 RESID 78 (G): N 118.105 118.105 113.764 4.341 RESID 78 (G): C 173.075 173.075 174.823 -1.748 RESID 78 (G): CA 44.269 44.269 45.422 -1.153 RESID 78 (G): H 9.392 9.392 8.921 0.471 RESID 79 (K): N 120.237 120.237 119.568 0.669 RESID 79 (K): HA 4.663 4.663 4.456 0.207 RESID 79 (K): C 175.050 175.050 175.097 -0.047 RESID 79 (K): CA 54.683 54.683 55.915 -1.232 RESID 79 (K): CB 33.435 33.435 34.576 -1.141 RESID 79 (K): H 8.809 8.809 8.334 0.475 RESID 80 (A): N 121.135 121.135 122.799 -1.664 RESID 80 (A): HA 4.893 4.893 4.669 0.224 RESID 80 (A): C 174.051 174.051 175.550 -1.499 RESID 80 (A): CA 50.289 50.289 51.525 -1.236 RESID 80 (A): CB 20.483 20.483 20.946 -0.463 RESID 80 (A): H 8.169 8.169 7.417 0.752 RESID 81 (D): N 121.569 121.569 124.655 -3.086 RESID 81 (D): HA 4.898 4.898 4.607 0.291 RESID 81 (D): CA 50.397 50.397 53.509 -3.112 RESID 81 (D): CB 40.401 40.401 41.440 -1.039 RESID 81 (D): H 8.330 8.330 8.385 -0.055 RESID 82 (E): N 119.843 119.843 121.681 -1.838 RESID 82 (E): HA 4.185 4.185 4.200 -0.015 RESID 82 (E): C 177.350 177.350 178.746 -1.396 RESID 82 (E): CA 59.676 59.676 60.606 -0.930 RESID 82 (E): CB 27.893 27.893 29.803 -1.910 RESID 82 (E): H 8.923 8.923 8.877 0.046 RESID 83 (E): N 119.348 119.348 117.742 1.606 RESID 83 (E): HA 4.177 4.177 4.128 0.049 RESID 83 (E): C 178.794 178.794 178.857 -0.063 RESID 83 (E): CA 59.082 59.082 59.318 -0.236 RESID 83 (E): CB 28.879 28.879 29.240 -0.361 RESID 83 (E): H 8.832 8.832 8.798 0.034 RESID 84 (T): N 119.892 119.892 116.882 3.010 RESID 84 (T): HA 4.140 4.140 4.087 0.053 RESID 84 (T): C 176.165 176.165 176.500 -0.335 RESID 84 (T): CA 65.721 65.721 66.912 -1.191 RESID 84 (T): CB 66.751 66.751 68.570 -1.819 RESID 84 (T): H 8.576 8.576 7.347 1.229 RESID 85 (I): N 123.655 123.655 121.825 1.830 RESID 85 (I): HA 3.819 3.819 3.690 0.129 RESID 85 (I): C 174.809 174.809 176.941 -2.132 RESID 85 (I): CA 64.891 64.891 65.059 -0.168 RESID 85 (I): CB 37.797 37.797 37.915 -0.118 RESID 85 (I): H 8.572 8.572 7.998 0.574 RESID 86 (R): N 119.670 119.670 119.601 0.069 RESID 86 (R): HA 4.186 4.186 3.571 0.615 RESID 86 (R): CA 58.766 58.766 58.189 0.577 RESID 86 (R): CB 28.165 28.165 29.434 -1.269 RESID 86 (R): H 9.092 9.092 8.181 0.911 RESID 87 (A): N 121.431 121.431 120.241 1.190 RESID 87 (A): HA 4.307 4.307 4.266 0.041 RESID 87 (A): CA 53.558 53.558 52.677 0.881 RESID 87 (A): CB 16.382 16.382 19.062 -2.680 RESID 87 (A): H 8.242 8.242 8.183 0.059 RESID 88 (K): N 122.742 122.742 120.277 2.465 RESID 88 (K): HA 4.011 4.011 3.921 0.090 RESID 88 (K): CA 55.172 55.172 58.579 -3.407 RESID 88 (K): CB 29.078 29.078 32.011 -2.933 RESID 88 (K): H 8.182 8.182 7.460 0.722 RESID 89 (M): N 118.686 118.686 117.387 1.299 RESID 89 (M): HA 3.854 3.854 4.077 -0.223 RESID 89 (M): CA 59.175 59.175 58.326 0.849 RESID 89 (M): CB 31.697 31.697 31.726 -0.029 RESID 89 (M): H 8.504 8.504 7.134 1.370 RESID 90 (V): N 120.987 120.987 120.706 0.281 RESID 90 (V): HA 3.853 3.853 3.406 0.447 RESID 90 (V): C 178.017 178.017 178.081 -0.064 RESID 90 (V): CA 64.868 64.868 65.691 -0.823 RESID 90 (V): CB 31.054 31.054 31.118 -0.064 RESID 90 (V): H 7.573 7.573 7.832 -0.259 RESID 91 (E): N 124.236 124.236 118.594 5.642 RESID 91 (E): HA 3.802 3.802 4.127 -0.325 RESID 91 (E): C 177.612 177.612 178.275 -0.663 RESID 91 (E): CA 58.414 58.414 58.433 -0.019 RESID 91 (E): CB 30.606 30.606 29.401 1.205 RESID 91 (E): H 8.494 8.494 8.093 0.401 RESID 92 (L): N 114.818 114.818 121.053 -6.235 RESID 92 (L): HA 4.336 4.336 4.178 0.158 RESID 92 (L): C 177.928 177.928 178.239 -0.311 RESID 92 (L): CA 56.351 56.351 55.989 0.362 RESID 92 (L): CB 39.780 39.780 41.182 -1.402 RESID 92 (L): H 8.833 8.833 7.545 1.288 RESID 93 (R): N 123.398 123.398 119.938 3.460 RESID 93 (R): HA 3.997 3.997 3.822 0.175 RESID 93 (R): C 176.350 176.350 178.494 -2.144 RESID 93 (R): CA 58.848 58.848 59.793 -0.945 RESID 93 (R): CB 28.592 28.592 29.733 -1.141 RESID 93 (R): H 7.746 7.746 7.571 0.175 RESID 94 (A): N 122.480 122.480 120.209 2.271 RESID 94 (A): HA 4.261 4.261 4.307 -0.046 RESID 94 (A): C 179.805 179.805 179.311 0.494 RESID 94 (A): CA 54.529 54.529 54.782 -0.253 RESID 94 (A): CB 16.423 16.423 18.480 -2.057 RESID 94 (A): H 7.322 7.322 8.107 -0.785 RESID 95 (T): N 116.936 116.936 115.547 1.389 RESID 95 (T): HA 4.045 4.045 3.863 0.182 RESID 95 (T): C 175.007 175.007 176.355 -1.348 RESID 95 (T): CA 64.868 64.868 66.406 -1.538 RESID 95 (T): CB 67.633 67.633 68.397 -0.764 RESID 95 (T): H 8.275 8.275 7.598 0.677 RESID 96 (A): N 123.969 123.969 124.012 -0.043 RESID 96 (A): HA 3.904 3.904 4.007 -0.103 RESID 96 (A): C 178.184 178.184 179.257 -1.073 RESID 96 (A): CA 54.098 54.098 55.181 -1.083 RESID 96 (A): CB 18.118 18.118 18.405 -0.287 RESID 96 (A): H 8.688 8.688 8.284 0.404 RESID 97 (R): N 117.393 117.393 116.733 0.660 RESID 97 (R): HA 3.857 3.857 4.124 -0.267 RESID 97 (R): C 176.770 176.770 178.465 -1.695 RESID 97 (R): CA 58.669 58.669 58.708 -0.039 RESID 97 (R): CB 28.932 28.932 29.884 -0.953 RESID 97 (R): H 8.073 8.073 7.637 0.436 RESID 98 (E): N 118.029 118.029 120.642 -2.613 RESID 98 (E): HA 4.180 4.180 3.962 0.218 RESID 98 (E): C 178.865 178.865 179.177 -0.312 RESID 98 (E): CA 57.867 57.867 59.756 -1.889 RESID 98 (E): CB 27.704 27.704 29.367 -1.663 RESID 98 (E): H 7.896 7.896 7.888 0.008 RESID 99 (Q): N 119.735 119.735 116.527 3.208 RESID 99 (Q): HA 4.185 4.185 4.112 0.073 RESID 99 (Q): C 178.146 178.146 178.698 -0.552 RESID 99 (Q): CA 57.748 57.748 58.482 -0.734 RESID 99 (Q): CB 27.529 27.529 28.797 -1.268 RESID 99 (Q): H 8.320 8.320 8.361 -0.041 RESID 100 (I): N 119.676 119.676 120.325 -0.649 RESID 100 (I): HA 3.993 3.993 3.950 0.043 RESID 100 (I): C 178.315 178.315 177.797 0.518 RESID 100 (I): CA 60.935 60.935 63.304 -2.369 RESID 100 (I): CB 34.935 34.935 37.941 -3.006 RESID 100 (I): H 8.398 8.398 7.552 0.846 RESID 101 (I): N 120.600 120.600 117.869 2.731 RESID 101 (I): HA 4.027 4.027 3.725 0.302 RESID 101 (I): C 177.006 177.006 177.593 -0.587 RESID 101 (I): CA 62.382 62.382 64.095 -1.713 RESID 101 (I): CB 36.195 36.195 37.356 -1.161 RESID 101 (I): H 8.350 8.350 8.008 0.342 RESID 102 (S): N 116.172 116.172 115.487 0.685 RESID 102 (S): HA 4.589 4.589 4.403 0.186 RESID 102 (S): C 173.845 173.845 175.475 -1.630 RESID 102 (S): CA 58.735 58.735 60.097 -1.362 RESID 102 (S): CB 62.254 62.254 63.859 -1.605 RESID 102 (S): H 7.896 7.896 7.702 0.194 RESID 103 (E): N 122.642 122.642 122.030 0.612 RESID 103 (E): HA 4.473 4.473 4.444 0.029 RESID 103 (E): C 175.095 175.095 175.345 -0.250 RESID 103 (E): CA 55.006 55.006 54.701 0.305 RESID 103 (E): CB 28.770 28.770 28.618 0.152 RESID 103 (E): H 7.780 7.780 7.918 -0.138 N HA C CA CB H RESID 7 (R): 2.435 0.254 1.609 -0.413 -1.656 0.470 RESID 8 (E): -0.018 -0.019 0.284 0.919 -2.215 -0.101 RESID 9 (R): 0.235 -0.068 0.941 0.646 -2.593 0.042 RESID 10 (A): 1.477 -0.310 1.442 0.289 -2.225 -0.397 RESID 11 (H): -1.671 0.209 0.248 -0.280 -1.750 -0.505 RESID 12 (E): 2.257 0.392 0.591 -0.293 -0.230 0.359 RESID 13 (A): -2.413 0.460 -0.748 -0.345 -0.767 -0.155 RESID 14 (K): 1.806 -0.009 -2.040 -2.482 -1.286 0.642 RESID 15 (F): 1.105 0.141 -0.701 -1.691 -1.028 -0.177 RESID 16 (A): 4.309 -0.179 1.868 0.281 -2.044 0.174 RESID 17 (H): -1.939 0.109 ----- -1.478 -4.576 -0.177 RESID 18 (D): -0.369 0.064 ----- -1.631 -2.021 0.129 RESID 19 (A): 2.896 0.088 ----- -1.089 -2.279 0.237 RESID 20 (E): 0.531 0.178 ----- -1.969 -1.411 -0.366 RESID 21 (L): 4.495 -0.047 ----- -0.290 -1.310 -0.030 RESID 22 (N): -1.673 0.975 ----- -0.057 -0.797 0.705 RESID 23 (F): 0.331 0.523 ----- -1.884 -1.508 -0.413 RESID 24 (K): 2.029 0.278 0.652 -1.355 -0.007 0.738 RESID 25 (A): 2.951 -0.099 -0.512 -0.064 -1.732 1.165 RESID 26 (E): 3.926 0.107 -0.190 -0.938 -0.988 0.616 RESID 27 (A): 1.350 -0.045 1.426 0.753 -3.553 0.087 RESID 28 (R): 2.606 0.489 -1.585 -3.347 -0.686 -0.340 RESID 29 (R): 5.685 -0.257 ----- 0.065 -0.370 0.595 RESID 30 (N): 4.726 -0.150 -1.377 1.706 -4.142 0.168 RESID 31 (R): 0.912 0.189 0.161 -0.778 -2.354 0.233 RESID 32 (L): 5.669 -0.347 2.915 1.551 -0.425 1.284 RESID 33 (L): 3.711 0.040 -0.893 -1.167 0.128 1.312 RESID 34 (G): 2.339 ----- -0.975 -1.601 ----- 0.403 RESID 35 (E): 2.179 0.032 0.334 1.170 -1.655 0.357 RESID 36 (W): 2.638 0.181 0.459 -1.664 -3.570 1.118 RESID 37 (A): 2.498 0.109 -1.926 -1.381 0.476 1.023 RESID 38 (A): -2.123 -0.369 -0.843 -1.686 -0.997 0.029 RESID 39 (G): -2.768 ----- 0.353 -1.403 ----- -0.124 RESID 40 (L): 3.541 0.198 -0.144 -1.078 -0.850 0.164 RESID 41 (L): 2.520 -0.146 -1.420 -1.479 -0.801 -0.143 RESID 42 (G): 2.501 ----- -0.504 -0.667 ----- 0.058 RESID 43 (K): -2.255 0.315 -0.223 -1.760 -0.070 0.034 RESID 44 (T): 2.029 0.270 -0.169 -1.506 -1.116 0.774 RESID 45 (G): -0.415 ----- 0.114 -1.055 ----- 0.389 RESID 46 (D): 4.734 0.067 -0.278 -0.449 -1.713 0.747 RESID 47 (D): 2.166 0.256 ----- -1.835 -1.622 0.444 RESID 48 (A): 0.778 -0.247 ----- -1.723 -2.812 -0.099 RESID 49 (R): 0.572 0.074 ----- -1.412 -1.252 -0.412 RESID 50 (A): -0.863 0.092 ----- -1.005 -1.411 0.104 RESID 51 (Y): -1.323 0.064 0.553 0.490 -1.460 0.405 RESID 52 (A): 2.038 0.145 -0.742 -0.468 -2.021 0.062 RESID 53 (L): 0.287 0.061 0.085 -0.374 -1.131 0.148 RESID 54 (T): -3.301 -0.040 ----- -0.021 -1.149 0.193 RESID 55 (V): -0.765 -0.418 ----- 0.895 -3.045 -0.389 RESID 56 (V): -5.398 -0.449 ----- -6.962 -2.628 -0.563 RESID 57 (T): -5.447 -0.126 ----- -1.076 -1.719 -1.429 RESID 58 (S): 2.094 0.391 ----- -0.739 -0.294 0.354 RESID 59 (D): 1.118 0.178 -1.517 -2.587 -2.067 0.401 RESID 60 (F): ----- -0.102 ----- 0.296 -3.164 ----- RESID 63 (P): ----- 0.248 ----- -7.354 -1.202 ----- RESID 64 (G): -2.383 ----- ----- -1.158 ----- 0.117 RESID 65 (D): 0.617 0.033 ----- 2.025 -3.347 0.667 RESID 66 (E): -1.331 0.371 ----- 0.493 -0.758 0.135 RESID 67 (D): -1.700 -0.167 ----- -0.838 -3.595 -0.449 RESID 68 (V): 1.731 0.076 ----- -1.511 -1.018 -0.744 RESID 69 (F): -0.441 0.017 ----- -0.322 -1.000 0.509 RESID 70 (R): -1.781 0.097 0.409 -1.402 -1.100 0.194 RESID 71 (K): 2.314 0.100 -2.049 -0.539 -0.991 -0.492 RESID 72 (L): -1.977 0.050 -1.540 -2.311 -0.882 -0.529 RESID 73 (A): 1.913 -0.364 1.308 -1.143 -2.518 0.391 RESID 74 (A): -1.731 0.205 -0.019 -0.162 -1.788 0.032 RESID 75 (D): -0.858 0.103 -0.106 -1.936 -3.028 0.120 RESID 76 (L): -3.381 0.023 -0.412 -0.500 -2.432 0.336 RESID 77 (E): 4.207 0.261 0.076 -0.729 -1.604 0.012 RESID 78 (G): 4.341 ----- -1.748 -1.153 ----- 0.471 RESID 79 (K): 0.669 0.207 -0.047 -1.232 -1.141 0.475 RESID 80 (A): -1.664 0.224 -1.499 -1.236 -0.463 0.752 RESID 81 (D): -3.086 0.291 ----- -3.112 -1.039 -0.055 RESID 82 (E): -1.838 -0.015 -1.396 -0.930 -1.910 0.046 RESID 83 (E): 1.606 0.049 -0.063 -0.236 -0.361 0.034 RESID 84 (T): 3.010 0.053 -0.335 -1.191 -1.819 1.229 RESID 85 (I): 1.830 0.129 -2.132 -0.168 -0.118 0.574 RESID 86 (R): 0.069 0.615 ----- 0.577 -1.269 0.911 RESID 87 (A): 1.190 0.041 ----- 0.881 -2.680 0.059 RESID 88 (K): 2.465 0.090 ----- -3.407 -2.933 0.722 RESID 89 (M): 1.299 -0.223 ----- 0.849 -0.029 1.370 RESID 90 (V): 0.281 0.447 -0.064 -0.823 -0.064 -0.259 RESID 91 (E): 5.642 -0.325 -0.663 -0.019 1.205 0.401 RESID 92 (L): -6.235 0.158 -0.311 0.362 -1.402 1.288 RESID 93 (R): 3.460 0.175 -2.144 -0.945 -1.141 0.175 RESID 94 (A): 2.271 -0.046 0.494 -0.253 -2.057 -0.785 RESID 95 (T): 1.389 0.182 -1.348 -1.538 -0.764 0.677 RESID 96 (A): -0.043 -0.103 -1.073 -1.083 -0.287 0.404 RESID 97 (R): 0.660 -0.267 -1.695 -0.039 -0.953 0.436 RESID 98 (E): -2.613 0.218 -0.312 -1.889 -1.663 0.008 RESID 99 (Q): 3.208 0.073 -0.552 -0.734 -1.268 -0.041 RESID 100 (I): -0.649 0.043 0.518 -2.369 -3.006 0.846 RESID 101 (I): 2.731 0.302 -0.587 -1.713 -1.161 0.342 RESID 102 (S): 0.685 0.186 -1.630 -1.362 -1.605 0.194 RESID 103 (E): 0.612 0.029 -0.250 0.305 0.152 -0.138 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 94 Average Difference: -0.757 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 90 Average Difference: -0.080 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 65 Average Difference: 0.337 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.662 ppm Count: 96 Average Difference: 0.910 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 90 Average Difference: 1.521 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 94 Average Difference: -0.226 +/- 0.506 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.225 0.323 RESID 4 (F): HA 4.680 4.680 4.520 0.160 RESID 4 (F): CA 57.087 57.087 58.226 -1.139 RESID 4 (F): CB 38.126 38.126 39.477 -1.351 RESID 4 (F): H 8.328 8.328 8.206 0.122 RESID 7 (R): N 121.962 121.962 120.439 1.523 RESID 7 (R): HA 4.265 4.265 4.577 -0.312 RESID 7 (R): C 176.683 176.683 174.392 2.291 RESID 7 (R): CA 56.502 56.502 55.109 1.393 RESID 7 (R): CB 28.840 28.840 31.766 -2.926 RESID 7 (R): H 8.339 8.339 8.059 0.280 RESID 8 (E): N 121.095 121.095 120.515 0.580 RESID 8 (E): HA 4.233 4.233 4.258 -0.025 RESID 8 (E): C 176.964 176.964 176.326 0.638 RESID 8 (E): CA 57.517 57.517 57.033 0.484 RESID 8 (E): CB 27.744 27.744 29.983 -2.239 RESID 8 (E): H 8.384 8.384 8.615 -0.231 RESID 9 (R): N 121.320 121.320 124.072 -2.752 RESID 9 (R): HA 4.310 4.310 4.506 -0.196 RESID 9 (R): C 176.563 176.563 175.885 0.678 RESID 9 (R): CA 56.233 56.233 56.738 -0.505 RESID 9 (R): CB 28.977 28.977 31.136 -2.159 RESID 9 (R): H 8.291 8.291 8.723 -0.432 RESID 10 (A): N 123.900 123.900 118.385 5.515 RESID 10 (A): HA 4.333 4.333 3.966 0.367 RESID 10 (A): C 178.129 178.129 175.702 2.427 RESID 10 (A): CA 52.348 52.348 51.385 0.963 RESID 10 (A): CB 17.396 17.396 20.015 -2.619 RESID 10 (A): H 8.225 8.225 8.201 0.024 RESID 11 (H): N 117.829 117.829 115.491 2.338 RESID 11 (H): HA 4.740 4.740 4.331 0.409 RESID 11 (H): C 175.013 175.013 175.627 -0.614 RESID 11 (H): CA 55.041 55.041 56.075 -1.034 RESID 11 (H): CB 27.391 27.391 28.902 -1.511 RESID 11 (H): H 8.500 8.500 7.685 0.815 RESID 12 (E): N 121.398 121.398 120.805 0.593 RESID 12 (E): HA 4.326 4.326 4.001 0.325 RESID 12 (E): C 176.808 176.808 175.839 0.969 RESID 12 (E): CA 56.517 56.517 56.937 -0.420 RESID 12 (E): CB 28.289 28.289 29.369 -1.080 RESID 12 (E): H 8.456 8.456 8.889 -0.433 RESID 13 (A): N 124.231 124.231 122.507 1.724 RESID 13 (A): HA 4.309 4.309 4.089 0.220 RESID 13 (A): C 178.197 178.197 178.926 -0.729 RESID 13 (A): CA 53.511 53.511 53.860 -0.349 RESID 13 (A): CB 17.174 17.174 18.525 -1.351 RESID 13 (A): H 8.444 8.444 8.709 -0.265 RESID 14 (K): N 120.159 120.159 118.895 1.264 RESID 14 (K): HA 4.257 4.257 4.238 0.019 RESID 14 (K): C 176.757 176.757 178.240 -1.483 RESID 14 (K): CA 56.461 56.461 58.012 -1.551 RESID 14 (K): CB 31.191 31.191 31.970 -0.779 RESID 14 (K): H 8.136 8.136 7.846 0.290 RESID 15 (F): N 118.588 118.588 118.451 0.137 RESID 15 (F): HA 4.527 4.527 4.249 0.278 RESID 15 (F): C 175.635 175.635 177.312 -1.677 RESID 15 (F): CA 57.992 57.992 61.509 -3.517 RESID 15 (F): CB 37.908 37.908 38.839 -0.931 RESID 15 (F): H 7.998 7.998 8.408 -0.410 RESID 16 (A): N 122.847 122.847 118.797 4.050 RESID 16 (A): HA 4.317 4.317 4.212 0.105 RESID 16 (A): C 177.641 177.641 179.109 -1.468 RESID 16 (A): CA 52.317 52.317 53.953 -1.636 RESID 16 (A): CB 17.378 17.378 18.750 -1.371 RESID 16 (A): H 8.172 8.172 7.880 0.292 RESID 17 (H): N 115.904 115.904 116.842 -0.938 RESID 17 (H): HA 4.839 4.839 4.503 0.336 RESID 17 (H): CA 54.594 54.594 58.901 -4.307 RESID 17 (H): CB 27.532 27.532 31.086 -3.554 RESID 17 (H): H 8.218 8.218 7.807 0.411 RESID 18 (D): N 121.432 121.432 119.771 1.661 RESID 18 (D): HA 4.758 4.758 4.923 -0.165 RESID 18 (D): CA 53.004 53.004 53.285 -0.281 RESID 18 (D): CB 39.571 39.571 41.703 -2.132 RESID 18 (D): H 8.103 8.103 8.376 -0.273 RESID 19 (A): N 126.628 126.628 126.711 -0.083 RESID 19 (A): HA 4.303 4.303 4.031 0.272 RESID 19 (A): CA 53.177 53.177 54.442 -1.265 RESID 19 (A): CB 17.231 17.231 19.215 -1.984 RESID 19 (A): H 8.588 8.588 8.664 -0.076 RESID 20 (E): N 119.826 119.826 118.772 1.054 RESID 20 (E): HA 4.314 4.314 4.155 0.159 RESID 20 (E): CA 57.403 57.403 58.493 -1.091 RESID 20 (E): CB 27.780 27.780 28.550 -0.770 RESID 20 (E): H 8.391 8.391 8.471 -0.080 RESID 21 (L): N 122.268 122.268 119.721 2.547 RESID 21 (L): HA 4.179 4.179 3.827 0.352 RESID 21 (L): CA 56.531 56.531 57.478 -0.947 RESID 21 (L): CB 40.255 40.255 41.518 -1.263 RESID 21 (L): H 8.134 8.134 7.947 0.187 RESID 22 (N): N 118.005 118.005 118.014 -0.009 RESID 22 (N): HA 4.665 4.665 4.043 0.622 RESID 22 (N): CA 55.493 55.493 56.297 -0.804 RESID 22 (N): CB 37.084 37.084 38.398 -1.314 RESID 22 (N): H 8.456 8.456 7.287 1.169 RESID 23 (F): N 121.379 121.379 121.404 -0.025 RESID 23 (F): HA 4.509 4.509 4.080 0.429 RESID 23 (F): CA 59.496 59.496 60.400 -0.904 RESID 23 (F): CB 37.380 37.380 38.761 -1.381 RESID 23 (F): H 8.453 8.453 8.631 -0.178 RESID 24 (K): N 120.674 120.674 118.043 2.631 RESID 24 (K): HA 4.191 4.191 3.402 0.789 RESID 24 (K): C 179.309 179.309 178.098 1.211 RESID 24 (K): CA 58.132 58.132 58.778 -0.646 RESID 24 (K): CB 31.828 31.828 31.926 -0.098 RESID 24 (K): H 8.504 8.504 8.070 0.434 RESID 25 (A): N 123.584 123.584 119.579 4.005 RESID 25 (A): HA 4.146 4.146 4.453 -0.307 RESID 25 (A): C 178.243 178.243 179.756 -1.513 RESID 25 (A): CA 53.760 53.760 54.089 -0.329 RESID 25 (A): CB 16.827 16.827 19.673 -2.846 RESID 25 (A): H 8.841 8.841 7.318 1.523 RESID 26 (E): N 122.239 122.239 119.810 2.429 RESID 26 (E): HA 4.083 4.083 4.100 -0.017 RESID 26 (E): C 177.265 177.265 177.428 -0.163 RESID 26 (E): CA 57.850 57.850 58.539 -0.689 RESID 26 (E): CB 28.891 28.891 29.741 -0.850 RESID 26 (E): H 8.482 8.482 8.561 -0.079 RESID 27 (A): N 122.124 122.124 120.242 1.882 RESID 27 (A): HA 4.352 4.352 4.469 -0.117 RESID 27 (A): C 180.552 180.552 177.909 2.643 RESID 27 (A): CA 53.519 53.519 52.549 0.970 RESID 27 (A): CB 16.410 16.410 18.769 -2.359 RESID 27 (A): H 8.043 8.043 7.872 0.171 RESID 28 (R): N 120.375 120.375 117.507 2.868 RESID 28 (R): HA 4.441 4.441 4.466 -0.025 RESID 28 (R): C 176.309 176.309 178.055 -1.746 RESID 28 (R): CA 55.369 55.369 56.858 -1.489 RESID 28 (R): CB 28.480 28.480 31.322 -2.842 RESID 28 (R): H 8.101 8.101 8.141 -0.040 RESID 29 (R): N 122.734 122.734 118.334 4.400 RESID 29 (R): HA 3.743 3.743 4.065 -0.322 RESID 29 (R): CA 58.672 58.672 58.720 -0.048 RESID 29 (R): CB 29.051 29.051 29.431 -0.380 RESID 29 (R): H 8.901 8.901 7.436 1.465 RESID 30 (N): N 119.961 119.961 113.928 6.033 RESID 30 (N): HA 4.634 4.634 4.779 -0.145 RESID 30 (N): C 175.888 175.888 175.688 0.200 RESID 30 (N): CA 55.147 55.147 53.446 1.701 RESID 30 (N): CB 35.418 35.418 40.054 -4.636 RESID 30 (N): H 8.429 8.429 8.269 0.160 RESID 31 (R): N 123.400 123.400 120.378 3.022 RESID 31 (R): HA 4.282 4.282 4.093 0.189 RESID 31 (R): C 177.804 177.804 177.348 0.456 RESID 31 (R): CA 58.132 58.132 58.019 0.113 RESID 31 (R): CB 27.636 27.636 29.889 -2.253 RESID 31 (R): H 8.052 8.052 7.736 0.316 RESID 32 (L): N 119.872 119.872 114.476 5.396 RESID 32 (L): HA 4.318 4.318 4.762 -0.444 RESID 32 (L): C 180.602 180.602 178.226 2.376 RESID 32 (L): CA 56.471 56.471 54.410 2.061 RESID 32 (L): CB 40.558 40.558 41.351 -0.793 RESID 32 (L): H 8.752 8.752 7.261 1.491 RESID 33 (L): N 124.468 124.468 121.798 2.670 RESID 33 (L): HA 4.301 4.301 4.057 0.244 RESID 33 (L): C 177.992 177.992 178.979 -0.987 RESID 33 (L): CA 56.482 56.482 58.129 -1.647 RESID 33 (L): CB 41.626 41.626 40.877 0.750 RESID 33 (L): H 9.273 9.273 8.438 0.835 RESID 34 (G): N 109.045 109.045 104.693 4.352 RESID 34 (G): C 174.530 174.530 176.204 -1.674 RESID 34 (G): CA 45.447 45.447 46.611 -1.164 RESID 34 (G): H 8.907 8.907 8.530 0.377 RESID 35 (E): N 123.414 123.414 121.709 1.705 RESID 35 (E): HA 4.177 4.177 4.139 0.038 RESID 35 (E): C 178.866 178.866 178.647 0.219 RESID 35 (E): CA 59.564 59.564 58.475 1.089 RESID 35 (E): CB 27.692 27.692 29.534 -1.842 RESID 35 (E): H 8.935 8.935 8.161 0.774 RESID 36 (W): N 124.774 124.774 122.312 2.462 RESID 36 (W): HA 4.604 4.604 4.341 0.263 RESID 36 (W): C 177.618 177.618 177.641 -0.023 RESID 36 (W): CA 58.867 58.867 60.827 -1.960 RESID 36 (W): CB 26.021 26.021 29.328 -3.307 RESID 36 (W): H 8.531 8.531 7.666 0.865 RESID 37 (A): N 123.777 123.777 120.360 3.417 RESID 37 (A): HA 3.403 3.403 3.478 -0.075 RESID 37 (A): C 177.427 177.427 179.315 -1.888 RESID 37 (A): CA 53.148 53.148 53.899 -0.751 RESID 37 (A): CB 18.440 18.440 17.653 0.787 RESID 37 (A): H 9.141 9.141 7.867 1.274 RESID 38 (A): N 119.259 119.259 121.357 -2.098 RESID 38 (A): HA 3.523 3.523 3.818 -0.295 RESID 38 (A): C 178.670 178.670 179.710 -1.040 RESID 38 (A): CA 53.882 53.882 55.318 -1.436 RESID 38 (A): CB 17.083 17.083 18.053 -0.970 RESID 38 (A): H 8.788 8.788 8.507 0.281 RESID 39 (G): N 104.011 104.011 106.944 -2.933 RESID 39 (G): C 177.232 177.232 176.912 0.320 RESID 39 (G): CA 45.519 45.519 46.896 -1.377 RESID 39 (G): H 7.756 7.756 7.873 -0.117 RESID 40 (L): N 125.340 125.340 123.161 2.179 RESID 40 (L): HA 4.111 4.111 3.970 0.141 RESID 40 (L): C 178.203 178.203 178.005 0.198 RESID 40 (L): CA 56.123 56.123 57.607 -1.484 RESID 40 (L): CB 40.764 40.764 41.911 -1.147 RESID 40 (L): H 7.511 7.511 7.219 0.292 RESID 41 (L): N 117.234 117.234 114.053 3.181 RESID 41 (L): HA 4.139 4.139 4.145 -0.006 RESID 41 (L): C 176.119 176.119 177.313 -1.194 RESID 41 (L): CA 53.213 53.213 54.542 -1.329 RESID 41 (L): CB 41.092 41.092 41.547 -0.455 RESID 41 (L): H 7.692 7.692 7.837 -0.145 RESID 42 (G): N 109.595 109.595 107.606 1.989 RESID 42 (G): C 173.775 173.775 174.500 -0.725 RESID 42 (G): CA 44.409 44.409 45.565 -1.156 RESID 42 (G): H 7.896 7.896 7.735 0.161 RESID 43 (K): N 119.965 119.965 121.506 -1.541 RESID 43 (K): HA 4.737 4.737 4.416 0.321 RESID 43 (K): C 175.246 175.246 175.534 -0.288 RESID 43 (K): CA 54.189 54.189 56.173 -1.984 RESID 43 (K): CB 33.208 33.208 33.252 -0.044 RESID 43 (K): H 8.104 8.104 7.940 0.164 RESID 44 (T): N 114.199 114.199 111.840 2.359 RESID 44 (T): HA 4.773 4.773 4.544 0.229 RESID 44 (T): C 174.392 174.392 175.732 -1.340 RESID 44 (T): CA 58.348 58.348 59.790 -1.442 RESID 44 (T): CB 70.921 70.921 71.475 -0.554 RESID 44 (T): H 8.958 8.958 8.131 0.827 RESID 45 (G): N 109.657 109.657 109.753 -0.096 RESID 45 (G): C 175.330 175.330 175.163 0.167 RESID 45 (G): CA 45.315 45.315 46.995 -1.680 RESID 45 (G): H 8.885 8.885 8.698 0.187 RESID 46 (D): N 128.403 128.403 123.909 4.494 RESID 46 (D): HA 4.561 4.561 4.722 -0.161 RESID 46 (D): C 177.343 177.343 177.734 -0.391 RESID 46 (D): CA 55.829 55.829 55.563 0.266 RESID 46 (D): CB 39.039 39.039 40.748 -1.709 RESID 46 (D): H 9.318 9.318 8.621 0.697 RESID 47 (D): N 121.367 121.367 120.610 0.757 RESID 47 (D): HA 4.668 4.668 4.522 0.146 RESID 47 (D): CA 55.545 55.545 57.092 -1.547 RESID 47 (D): CB 39.415 39.415 40.858 -1.443 RESID 47 (D): H 8.521 8.521 8.160 0.361 RESID 48 (A): N 123.210 123.210 123.617 -0.407 RESID 48 (A): HA 3.940 3.940 4.043 -0.103 RESID 48 (A): CA 53.331 53.331 55.343 -2.012 RESID 48 (A): CB 16.036 16.036 18.556 -2.520 RESID 48 (A): H 7.262 7.262 8.102 -0.840 RESID 49 (R): N 120.088 120.088 118.488 1.600 RESID 49 (R): HA 4.126 4.126 3.935 0.191 RESID 49 (R): CA 57.876 57.876 59.910 -2.034 RESID 49 (R): CB 28.774 28.774 30.272 -1.498 RESID 49 (R): H 7.805 7.805 8.301 -0.496 RESID 50 (A): N 121.061 121.061 120.176 0.885 RESID 50 (A): HA 4.218 4.218 4.187 0.031 RESID 50 (A): CA 53.399 53.399 54.672 -1.274 RESID 50 (A): CB 16.672 16.672 18.001 -1.329 RESID 50 (A): H 8.387 8.387 7.338 1.049 RESID 51 (Y): N 119.264 119.264 121.380 -2.116 RESID 51 (Y): HA 4.231 4.231 4.057 0.174 RESID 51 (Y): C 178.335 178.335 177.693 0.642 RESID 51 (Y): CA 60.493 60.493 60.721 -0.228 RESID 51 (Y): CB 37.094 37.094 38.147 -1.053 RESID 51 (Y): H 8.095 8.095 8.478 -0.383 RESID 52 (A): N 124.002 124.002 121.043 2.959 RESID 52 (A): HA 3.899 3.899 3.777 0.122 RESID 52 (A): C 178.352 178.352 179.078 -0.726 RESID 52 (A): CA 54.394 54.394 54.684 -0.290 RESID 52 (A): CB 16.369 16.369 18.356 -1.987 RESID 52 (A): H 8.651 8.651 8.575 0.076 RESID 53 (L): N 116.593 116.593 113.739 2.854 RESID 53 (L): HA 4.301 4.301 4.189 0.112 RESID 53 (L): C 177.452 177.452 177.673 -0.221 RESID 53 (L): CA 55.412 55.412 55.719 -0.307 RESID 53 (L): CB 40.510 40.510 42.002 -1.492 RESID 53 (L): H 7.664 7.664 7.290 0.374 RESID 54 (T): N 110.998 110.998 114.239 -3.241 RESID 54 (T): HA 4.401 4.401 4.551 -0.150 RESID 54 (T): CA 61.997 61.997 61.230 0.767 RESID 54 (T): CB 67.988 67.988 69.234 -1.246 RESID 54 (T): H 7.962 7.962 7.704 0.258 RESID 55 (V): N 123.907 123.907 120.434 3.473 RESID 55 (V): HA 3.869 3.869 4.247 -0.378 RESID 55 (V): CA 62.373 62.373 61.500 0.873 RESID 55 (V): CB 29.037 29.037 32.914 -3.877 RESID 55 (V): H 7.217 7.217 7.582 -0.365 RESID 56 (V): N 119.176 119.176 118.531 0.645 RESID 56 (V): HA 4.300 4.300 4.270 0.030 RESID 56 (V): CA 55.363 55.363 61.015 -5.652 RESID 56 (V): CB 32.466 32.466 28.898 3.568 RESID 56 (V): H 7.474 7.474 7.658 -0.184 RESID 57 (T): N 114.951 114.951 120.408 -5.457 RESID 57 (T): HA 4.509 4.509 4.195 0.314 RESID 57 (T): CA 60.698 60.698 61.528 -0.830 RESID 57 (T): CB 68.177 68.177 67.652 0.525 RESID 57 (T): H 7.992 7.992 8.283 -0.291 RESID 58 (S): N 119.820 119.820 116.270 3.550 RESID 58 (S): HA 4.554 4.554 4.049 0.505 RESID 58 (S): CA 57.409 57.409 60.315 -2.906 RESID 58 (S): CB 62.399 62.399 62.596 -0.197 RESID 58 (S): H 8.473 8.473 8.273 0.200 RESID 59 (D): N 122.199 122.199 118.411 3.788 RESID 59 (D): HA 4.762 4.762 4.891 -0.129 RESID 59 (D): C 175.459 175.459 175.625 -0.166 RESID 59 (D): CA 52.469 52.469 52.676 -0.207 RESID 59 (D): CB 39.455 39.455 42.654 -3.199 RESID 59 (D): H 8.285 8.285 8.360 -0.075 RESID 60 (F): HA 4.182 4.182 4.422 -0.240 RESID 60 (F): CA 59.253 59.253 60.032 -0.779 RESID 60 (F): CB 35.163 35.163 39.524 -4.361 RESID 63 (P): HA 4.606 4.606 4.603 0.003 RESID 63 (P): CA 55.716 55.716 63.205 -7.489 RESID 63 (P): CB 30.732 30.732 30.150 0.582 RESID 64 (G): N 110.382 110.382 109.998 0.384 RESID 64 (G): CA 44.280 44.280 45.632 -1.351 RESID 64 (G): H 8.706 8.706 7.927 0.779 RESID 65 (D): N 121.977 121.977 122.188 -0.211 RESID 65 (D): HA 4.663 4.663 4.939 -0.276 RESID 65 (D): CA 55.765 55.765 55.378 0.387 RESID 65 (D): CB 39.579 39.579 40.067 -0.488 RESID 65 (D): H 8.661 8.661 8.506 0.155 RESID 66 (E): N 120.065 120.065 122.467 -2.402 RESID 66 (E): HA 4.437 4.437 4.743 -0.306 RESID 66 (E): CA 57.520 57.520 57.380 0.140 RESID 66 (E): CB 27.598 27.598 30.898 -3.300 RESID 66 (E): H 8.643 8.643 8.433 0.210 RESID 67 (D): N 120.033 120.033 121.933 -1.900 RESID 67 (D): HA 4.609 4.609 4.296 0.313 RESID 67 (D): CA 55.601 55.601 57.191 -1.591 RESID 67 (D): CB 39.106 39.106 40.797 -1.691 RESID 67 (D): H 8.272 8.272 7.993 0.279 RESID 68 (V): N 123.206 123.206 118.029 5.177 RESID 68 (V): HA 3.817 3.817 3.539 0.278 RESID 68 (V): CA 65.715 65.715 65.821 -0.106 RESID 68 (V): CB 30.705 30.705 31.186 -0.481 RESID 68 (V): H 8.045 8.045 7.208 0.837 RESID 69 (F): N 120.600 120.600 118.231 2.369 RESID 69 (F): HA 4.158 4.158 4.355 -0.197 RESID 69 (F): CA 61.013 61.013 59.161 1.852 RESID 69 (F): CB 37.455 37.455 38.656 -1.200 RESID 69 (F): H 8.488 8.488 7.460 1.028 RESID 70 (R): N 117.820 117.820 121.282 -3.462 RESID 70 (R): HA 3.755 3.755 3.307 0.448 RESID 70 (R): C 178.813 178.813 177.969 0.844 RESID 70 (R): CA 58.184 58.184 58.849 -0.665 RESID 70 (R): CB 28.899 28.899 29.224 -0.326 RESID 70 (R): H 8.611 8.611 7.406 1.205 RESID 71 (K): N 121.726 121.726 117.865 3.861 RESID 71 (K): HA 4.253 4.253 4.109 0.144 RESID 71 (K): C 177.020 177.020 179.489 -2.469 RESID 71 (K): CA 58.490 58.490 58.621 -0.131 RESID 71 (K): CB 31.216 31.216 31.841 -0.625 RESID 71 (K): H 7.686 7.686 7.494 0.192 RESID 72 (L): N 119.355 119.355 121.229 -1.874 RESID 72 (L): HA 4.051 4.051 4.226 -0.175 RESID 72 (L): C 177.378 177.378 178.626 -1.248 RESID 72 (L): CA 56.317 56.317 57.852 -1.535 RESID 72 (L): CB 41.148 41.148 42.326 -1.178 RESID 72 (L): H 8.215 8.215 7.663 0.552 RESID 73 (A): N 121.106 121.106 121.717 -0.611 RESID 73 (A): HA 3.767 3.767 4.004 -0.237 RESID 73 (A): C 179.644 179.644 179.311 0.333 RESID 73 (A): CA 53.263 53.263 55.002 -1.740 RESID 73 (A): CB 15.930 15.930 18.710 -2.780 RESID 73 (A): H 9.143 9.143 8.582 0.561 RESID 74 (A): N 119.383 119.383 119.503 -0.120 RESID 74 (A): HA 4.384 4.384 4.087 0.297 RESID 74 (A): C 179.752 179.752 179.490 0.262 RESID 74 (A): CA 53.524 53.524 54.723 -1.199 RESID 74 (A): CB 17.094 17.094 18.342 -1.248 RESID 74 (A): H 7.403 7.403 8.274 -0.871 RESID 75 (D): N 120.226 120.226 119.651 0.575 RESID 75 (D): HA 4.523 4.523 4.598 -0.075 RESID 75 (D): C 177.704 177.704 178.192 -0.488 RESID 75 (D): CA 55.312 55.312 56.064 -0.752 RESID 75 (D): CB 38.326 38.326 41.053 -2.727 RESID 75 (D): H 8.536 8.536 7.753 0.783 RESID 76 (L): N 115.468 115.468 120.833 -5.365 RESID 76 (L): HA 4.392 4.392 4.329 0.063 RESID 76 (L): C 174.790 174.790 175.140 -0.350 RESID 76 (L): CA 52.624 52.624 53.665 -1.041 RESID 76 (L): CB 39.594 39.594 41.599 -2.005 RESID 76 (L): H 8.612 8.612 8.133 0.479 RESID 77 (E): N 124.725 124.725 120.056 4.669 RESID 77 (E): HA 4.343 4.343 4.140 0.203 RESID 77 (E): C 176.953 176.953 177.373 -0.420 RESID 77 (E): CA 57.345 57.345 58.078 -0.733 RESID 77 (E): CB 27.555 27.555 29.570 -2.015 RESID 77 (E): H 7.158 7.158 7.160 -0.002 RESID 78 (G): N 118.105 118.105 114.402 3.703 RESID 78 (G): C 173.075 173.075 174.824 -1.749 RESID 78 (G): CA 44.269 44.269 45.461 -1.192 RESID 78 (G): H 9.392 9.392 8.816 0.576 RESID 79 (K): N 120.237 120.237 119.430 0.807 RESID 79 (K): HA 4.663 4.663 4.506 0.157 RESID 79 (K): C 175.050 175.050 174.687 0.363 RESID 79 (K): CA 54.683 54.683 55.822 -1.139 RESID 79 (K): CB 33.435 33.435 34.183 -0.748 RESID 79 (K): H 8.809 8.809 8.122 0.687 RESID 80 (A): N 121.135 121.135 122.096 -0.961 RESID 80 (A): HA 4.893 4.893 4.656 0.237 RESID 80 (A): C 174.051 174.051 174.621 -0.570 RESID 80 (A): CA 50.289 50.289 51.699 -1.410 RESID 80 (A): CB 20.483 20.483 21.128 -0.645 RESID 80 (A): H 8.169 8.169 7.680 0.489 RESID 81 (D): N 121.569 121.569 123.718 -2.149 RESID 81 (D): HA 4.898 4.898 4.651 0.247 RESID 81 (D): CA 50.397 50.397 53.626 -3.229 RESID 81 (D): CB 40.401 40.401 41.782 -1.381 RESID 81 (D): H 8.330 8.330 8.482 -0.152 RESID 82 (E): N 119.843 119.843 121.289 -1.446 RESID 82 (E): HA 4.185 4.185 3.536 0.649 RESID 82 (E): C 177.350 177.350 178.421 -1.071 RESID 82 (E): CA 59.676 59.676 60.483 -0.807 RESID 82 (E): CB 27.893 27.893 29.171 -1.278 RESID 82 (E): H 8.923 8.923 8.677 0.246 RESID 83 (E): N 119.348 119.348 115.574 3.774 RESID 83 (E): HA 4.177 4.177 4.063 0.114 RESID 83 (E): C 178.794 178.794 178.846 -0.052 RESID 83 (E): CA 59.082 59.082 59.086 -0.004 RESID 83 (E): CB 28.879 28.879 28.827 0.052 RESID 83 (E): H 8.832 8.832 8.732 0.100 RESID 84 (T): N 119.892 119.892 117.845 2.047 RESID 84 (T): HA 4.140 4.140 4.156 -0.016 RESID 84 (T): C 176.165 176.165 176.301 -0.136 RESID 84 (T): CA 65.721 65.721 66.645 -0.924 RESID 84 (T): CB 66.751 66.751 68.823 -2.072 RESID 84 (T): H 8.576 8.576 7.288 1.288 RESID 85 (I): N 123.655 123.655 122.689 0.966 RESID 85 (I): HA 3.819 3.819 3.786 0.033 RESID 85 (I): C 174.809 174.809 177.354 -2.545 RESID 85 (I): CA 64.891 64.891 65.769 -0.878 RESID 85 (I): CB 37.797 37.797 38.130 -0.334 RESID 85 (I): H 8.572 8.572 8.686 -0.114 RESID 86 (R): N 119.670 119.670 119.499 0.171 RESID 86 (R): HA 4.186 4.186 4.187 -0.001 RESID 86 (R): CA 58.766 58.766 59.349 -0.583 RESID 86 (R): CB 28.165 28.165 28.794 -0.629 RESID 86 (R): H 9.092 9.092 8.464 0.628 RESID 87 (A): N 121.431 121.431 121.792 -0.361 RESID 87 (A): HA 4.307 4.307 3.989 0.318 RESID 87 (A): CA 53.558 53.558 54.766 -1.208 RESID 87 (A): CB 16.382 16.382 18.083 -1.701 RESID 87 (A): H 8.242 8.242 7.665 0.577 RESID 88 (K): N 122.742 122.742 118.562 4.180 RESID 88 (K): HA 4.011 4.011 3.829 0.182 RESID 88 (K): CA 55.172 55.172 58.698 -3.526 RESID 88 (K): CB 29.078 29.078 31.729 -2.651 RESID 88 (K): H 8.182 8.182 7.697 0.485 RESID 89 (M): N 118.686 118.686 117.215 1.471 RESID 89 (M): HA 3.854 3.854 4.231 -0.377 RESID 89 (M): CA 59.175 59.175 58.577 0.598 RESID 89 (M): CB 31.697 31.697 32.412 -0.715 RESID 89 (M): H 8.504 8.504 7.588 0.916 RESID 90 (V): N 120.987 120.987 120.819 0.168 RESID 90 (V): HA 3.853 3.853 3.551 0.302 RESID 90 (V): C 178.017 178.017 178.088 -0.071 RESID 90 (V): CA 64.868 64.868 66.392 -1.524 RESID 90 (V): CB 31.054 31.054 30.778 0.276 RESID 90 (V): H 7.573 7.573 7.790 -0.217 RESID 91 (E): N 124.236 124.236 119.555 4.681 RESID 91 (E): HA 3.802 3.802 3.992 -0.190 RESID 91 (E): C 177.612 177.612 178.757 -1.145 RESID 91 (E): CA 58.414 58.414 59.427 -1.013 RESID 91 (E): CB 30.606 30.606 29.501 1.105 RESID 91 (E): H 8.494 8.494 7.523 0.971 RESID 92 (L): N 114.818 114.818 118.102 -3.284 RESID 92 (L): HA 4.336 4.336 4.397 -0.061 RESID 92 (L): C 177.928 177.928 178.664 -0.736 RESID 92 (L): CA 56.351 56.351 54.140 2.211 RESID 92 (L): CB 39.780 39.780 39.519 0.261 RESID 92 (L): H 8.833 8.833 7.703 1.130 RESID 93 (R): N 123.398 123.398 122.237 1.161 RESID 93 (R): HA 3.997 3.997 3.811 0.186 RESID 93 (R): C 176.350 176.350 177.960 -1.610 RESID 93 (R): CA 58.848 58.848 59.404 -0.556 RESID 93 (R): CB 28.592 28.592 29.727 -1.135 RESID 93 (R): H 7.746 7.746 7.975 -0.229 RESID 94 (A): N 122.480 122.480 119.500 2.980 RESID 94 (A): HA 4.261 4.261 4.108 0.153 RESID 94 (A): C 179.805 179.805 179.579 0.226 RESID 94 (A): CA 54.529 54.529 54.919 -0.390 RESID 94 (A): CB 16.423 16.423 17.945 -1.522 RESID 94 (A): H 7.322 7.322 8.318 -0.996 RESID 95 (T): N 116.936 116.936 116.377 0.559 RESID 95 (T): HA 4.045 4.045 3.829 0.216 RESID 95 (T): C 175.007 175.007 176.515 -1.508 RESID 95 (T): CA 64.868 64.868 66.573 -1.705 RESID 95 (T): CB 67.633 67.633 68.503 -0.870 RESID 95 (T): H 8.275 8.275 8.137 0.138 RESID 96 (A): N 123.969 123.969 123.251 0.718 RESID 96 (A): HA 3.904 3.904 3.926 -0.022 RESID 96 (A): C 178.184 178.184 179.229 -1.045 RESID 96 (A): CA 54.098 54.098 55.333 -1.234 RESID 96 (A): CB 18.118 18.118 18.614 -0.496 RESID 96 (A): H 8.688 8.688 8.422 0.266 RESID 97 (R): N 117.393 117.393 116.559 0.834 RESID 97 (R): HA 3.857 3.857 4.287 -0.430 RESID 97 (R): C 176.770 176.770 178.426 -1.656 RESID 97 (R): CA 58.669 58.669 58.781 -0.112 RESID 97 (R): CB 28.932 28.932 29.903 -0.971 RESID 97 (R): H 8.073 8.073 7.777 0.296 RESID 98 (E): N 118.029 118.029 120.571 -2.542 RESID 98 (E): HA 4.180 4.180 3.869 0.311 RESID 98 (E): C 178.865 178.865 179.174 -0.309 RESID 98 (E): CA 57.867 57.867 59.508 -1.641 RESID 98 (E): CB 27.704 27.704 29.272 -1.568 RESID 98 (E): H 7.896 7.896 8.397 -0.501 RESID 99 (Q): N 119.735 119.735 117.346 2.389 RESID 99 (Q): HA 4.185 4.185 4.031 0.154 RESID 99 (Q): C 178.146 178.146 178.041 0.105 RESID 99 (Q): CA 57.748 57.748 58.892 -1.145 RESID 99 (Q): CB 27.529 27.529 28.745 -1.216 RESID 99 (Q): H 8.320 8.320 8.310 0.010 RESID 100 (I): N 119.676 119.676 117.663 2.013 RESID 100 (I): HA 3.993 3.993 3.918 0.075 RESID 100 (I): C 178.315 178.315 178.809 -0.494 RESID 100 (I): CA 60.935 60.935 62.206 -1.271 RESID 100 (I): CB 34.935 34.935 37.713 -2.778 RESID 100 (I): H 8.398 8.398 7.559 0.839 RESID 101 (I): N 120.600 120.600 118.969 1.631 RESID 101 (I): HA 4.027 4.027 3.817 0.210 RESID 101 (I): C 177.006 177.006 177.742 -0.736 RESID 101 (I): CA 62.382 62.382 64.823 -2.441 RESID 101 (I): CB 36.195 36.195 37.403 -1.208 RESID 101 (I): H 8.350 8.350 8.174 0.176 RESID 102 (S): N 116.172 116.172 114.370 1.802 RESID 102 (S): HA 4.589 4.589 4.417 0.172 RESID 102 (S): C 173.845 173.845 174.587 -0.742 RESID 102 (S): CA 58.735 58.735 59.863 -1.128 RESID 102 (S): CB 62.254 62.254 63.367 -1.113 RESID 102 (S): H 7.896 7.896 7.795 0.101 RESID 103 (E): N 122.642 122.642 121.771 0.871 RESID 103 (E): HA 4.473 4.473 4.483 -0.010 RESID 103 (E): C 175.095 175.095 175.523 -0.428 RESID 103 (E): CA 55.006 55.006 55.355 -0.349 RESID 103 (E): CB 28.770 28.770 30.416 -1.645 RESID 103 (E): H 7.780 7.780 7.580 0.200 N HA C CA CB H RESID 7 (R): 1.523 -0.312 2.291 1.393 -2.926 0.280 RESID 8 (E): 0.580 -0.025 0.638 0.484 -2.239 -0.231 RESID 9 (R): -2.752 -0.196 0.678 -0.505 -2.159 -0.432 RESID 10 (A): 5.515 0.367 2.427 0.963 -2.619 0.024 RESID 11 (H): 2.338 0.409 -0.614 -1.034 -1.511 0.815 RESID 12 (E): 0.593 0.325 0.969 -0.420 -1.080 -0.433 RESID 13 (A): 1.724 0.220 -0.729 -0.349 -1.351 -0.265 RESID 14 (K): 1.264 0.019 -1.483 -1.551 -0.779 0.290 RESID 15 (F): 0.137 0.278 -1.677 -3.517 -0.931 -0.410 RESID 16 (A): 4.050 0.105 -1.468 -1.636 -1.371 0.292 RESID 17 (H): -0.938 0.336 ----- -4.307 -3.554 0.411 RESID 18 (D): 1.661 -0.165 ----- -0.281 -2.132 -0.273 RESID 19 (A): -0.083 0.272 ----- -1.265 -1.984 -0.076 RESID 20 (E): 1.054 0.159 ----- -1.091 -0.770 -0.080 RESID 21 (L): 2.547 0.352 ----- -0.947 -1.263 0.187 RESID 22 (N): -0.009 0.622 ----- -0.804 -1.314 1.169 RESID 23 (F): -0.025 0.429 ----- -0.904 -1.381 -0.178 RESID 24 (K): 2.631 0.789 1.211 -0.646 -0.098 0.434 RESID 25 (A): 4.005 -0.307 -1.513 -0.329 -2.846 1.523 RESID 26 (E): 2.429 -0.017 -0.163 -0.689 -0.850 -0.079 RESID 27 (A): 1.882 -0.117 2.643 0.970 -2.359 0.171 RESID 28 (R): 2.868 -0.025 -1.746 -1.489 -2.842 -0.040 RESID 29 (R): 4.400 -0.322 ----- -0.048 -0.380 1.465 RESID 30 (N): 6.033 -0.145 0.200 1.701 -4.636 0.160 RESID 31 (R): 3.022 0.189 0.456 0.113 -2.253 0.316 RESID 32 (L): 5.396 -0.444 2.376 2.061 -0.793 1.491 RESID 33 (L): 2.670 0.244 -0.987 -1.647 0.750 0.835 RESID 34 (G): 4.352 ----- -1.674 -1.164 ----- 0.377 RESID 35 (E): 1.705 0.038 0.219 1.089 -1.842 0.774 RESID 36 (W): 2.462 0.263 -0.023 -1.960 -3.307 0.865 RESID 37 (A): 3.417 -0.075 -1.888 -0.751 0.787 1.274 RESID 38 (A): -2.098 -0.295 -1.040 -1.436 -0.970 0.281 RESID 39 (G): -2.933 ----- 0.320 -1.377 ----- -0.117 RESID 40 (L): 2.179 0.141 0.198 -1.484 -1.147 0.292 RESID 41 (L): 3.181 -0.006 -1.194 -1.329 -0.455 -0.145 RESID 42 (G): 1.989 ----- -0.725 -1.156 ----- 0.161 RESID 43 (K): -1.541 0.321 -0.288 -1.984 -0.044 0.164 RESID 44 (T): 2.359 0.229 -1.340 -1.442 -0.554 0.827 RESID 45 (G): -0.096 ----- 0.167 -1.680 ----- 0.187 RESID 46 (D): 4.494 -0.161 -0.391 0.266 -1.709 0.697 RESID 47 (D): 0.757 0.146 ----- -1.547 -1.443 0.361 RESID 48 (A): -0.407 -0.103 ----- -2.012 -2.520 -0.840 RESID 49 (R): 1.600 0.191 ----- -2.034 -1.498 -0.496 RESID 50 (A): 0.885 0.031 ----- -1.274 -1.329 1.049 RESID 51 (Y): -2.116 0.174 0.642 -0.228 -1.053 -0.383 RESID 52 (A): 2.959 0.122 -0.726 -0.290 -1.987 0.076 RESID 53 (L): 2.854 0.112 -0.221 -0.307 -1.492 0.374 RESID 54 (T): -3.241 -0.150 ----- 0.767 -1.246 0.258 RESID 55 (V): 3.473 -0.378 ----- 0.873 -3.877 -0.365 RESID 56 (V): 0.645 0.030 ----- -5.652 3.568 -0.184 RESID 57 (T): -5.457 0.314 ----- -0.830 0.525 -0.291 RESID 58 (S): 3.550 0.505 ----- -2.906 -0.197 0.200 RESID 59 (D): 3.788 -0.129 -0.166 -0.207 -3.199 -0.075 RESID 60 (F): ----- -0.240 ----- -0.779 -4.361 ----- RESID 63 (P): ----- 0.003 ----- -7.489 0.582 ----- RESID 64 (G): 0.384 ----- ----- -1.351 ----- 0.779 RESID 65 (D): -0.211 -0.276 ----- 0.387 -0.488 0.155 RESID 66 (E): -2.402 -0.306 ----- 0.140 -3.300 0.210 RESID 67 (D): -1.900 0.313 ----- -1.591 -1.691 0.279 RESID 68 (V): 5.177 0.278 ----- -0.106 -0.481 0.837 RESID 69 (F): 2.369 -0.197 ----- 1.852 -1.200 1.028 RESID 70 (R): -3.462 0.448 0.844 -0.665 -0.326 1.205 RESID 71 (K): 3.861 0.144 -2.469 -0.131 -0.625 0.192 RESID 72 (L): -1.874 -0.175 -1.248 -1.535 -1.178 0.552 RESID 73 (A): -0.611 -0.237 0.333 -1.740 -2.780 0.561 RESID 74 (A): -0.120 0.297 0.262 -1.199 -1.248 -0.871 RESID 75 (D): 0.575 -0.075 -0.488 -0.752 -2.727 0.783 RESID 76 (L): -5.365 0.063 -0.350 -1.041 -2.005 0.479 RESID 77 (E): 4.669 0.203 -0.420 -0.733 -2.015 -0.002 RESID 78 (G): 3.703 ----- -1.749 -1.192 ----- 0.576 RESID 79 (K): 0.807 0.157 0.363 -1.139 -0.748 0.687 RESID 80 (A): -0.961 0.237 -0.570 -1.410 -0.645 0.489 RESID 81 (D): -2.149 0.247 ----- -3.229 -1.381 -0.152 RESID 82 (E): -1.446 0.649 -1.071 -0.807 -1.278 0.246 RESID 83 (E): 3.774 0.114 -0.052 -0.004 0.052 0.100 RESID 84 (T): 2.047 -0.016 -0.136 -0.924 -2.072 1.288 RESID 85 (I): 0.966 0.033 -2.545 -0.878 -0.334 -0.114 RESID 86 (R): 0.171 -0.001 ----- -0.583 -0.629 0.628 RESID 87 (A): -0.361 0.318 ----- -1.208 -1.701 0.577 RESID 88 (K): 4.180 0.182 ----- -3.526 -2.651 0.485 RESID 89 (M): 1.471 -0.377 ----- 0.598 -0.715 0.916 RESID 90 (V): 0.168 0.302 -0.071 -1.524 0.276 -0.217 RESID 91 (E): 4.681 -0.190 -1.145 -1.013 1.105 0.971 RESID 92 (L): -3.284 -0.061 -0.736 2.211 0.261 1.130 RESID 93 (R): 1.161 0.186 -1.610 -0.556 -1.135 -0.229 RESID 94 (A): 2.980 0.153 0.226 -0.390 -1.522 -0.996 RESID 95 (T): 0.559 0.216 -1.508 -1.705 -0.870 0.138 RESID 96 (A): 0.718 -0.022 -1.045 -1.234 -0.496 0.266 RESID 97 (R): 0.834 -0.430 -1.656 -0.112 -0.971 0.296 RESID 98 (E): -2.542 0.311 -0.309 -1.641 -1.568 -0.501 RESID 99 (Q): 2.389 0.154 0.105 -1.145 -1.216 0.010 RESID 100 (I): 2.013 0.075 -0.494 -1.271 -2.778 0.839 RESID 101 (I): 1.631 0.210 -0.736 -2.441 -1.208 0.176 RESID 102 (S): 1.802 0.172 -0.742 -1.128 -1.113 0.101 RESID 103 (E): 0.871 -0.010 -0.428 -0.349 -1.645 0.200 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 94 Average Difference: -1.179 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 90 Average Difference: -0.082 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 65 Average Difference: 0.370 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.688 ppm Count: 96 Average Difference: 0.941 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 90 Average Difference: 1.343 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 94 Average Difference: -0.286 +/- 0.530 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 121.619 0.929 RESID 4 (F): HA 4.680 4.680 4.678 0.002 RESID 4 (F): CA 57.087 57.087 56.894 0.193 RESID 4 (F): CB 38.126 38.126 40.259 -2.133 RESID 4 (F): H 8.328 8.328 8.279 0.049 RESID 7 (R): N 121.962 121.962 120.544 1.418 RESID 7 (R): HA 4.265 4.265 4.578 -0.313 RESID 7 (R): C 176.683 176.683 176.189 0.494 RESID 7 (R): CA 56.502 56.502 55.785 0.717 RESID 7 (R): CB 28.840 28.840 31.545 -2.705 RESID 7 (R): H 8.339 8.339 8.306 0.033 RESID 8 (E): N 121.095 121.095 122.173 -1.078 RESID 8 (E): HA 4.233 4.233 4.101 0.132 RESID 8 (E): C 176.964 176.964 176.347 0.617 RESID 8 (E): CA 57.517 57.517 57.710 -0.193 RESID 8 (E): CB 27.744 27.744 30.098 -2.354 RESID 8 (E): H 8.384 8.384 8.767 -0.383 RESID 9 (R): N 121.320 121.320 117.792 3.528 RESID 9 (R): HA 4.310 4.310 4.200 0.110 RESID 9 (R): C 176.563 176.563 174.967 1.596 RESID 9 (R): CA 56.233 56.233 54.957 1.276 RESID 9 (R): CB 28.977 28.977 30.808 -1.831 RESID 9 (R): H 8.291 8.291 7.341 0.950 RESID 10 (A): N 123.900 123.900 121.642 2.258 RESID 10 (A): HA 4.333 4.333 4.084 0.249 RESID 10 (A): C 178.129 178.129 175.931 2.198 RESID 10 (A): CA 52.348 52.348 53.548 -1.200 RESID 10 (A): CB 17.396 17.396 17.637 -0.241 RESID 10 (A): H 8.225 8.225 8.440 -0.215 RESID 11 (H): N 117.829 117.829 118.248 -0.419 RESID 11 (H): HA 4.740 4.740 4.699 0.041 RESID 11 (H): C 175.013 175.013 173.754 1.259 RESID 11 (H): CA 55.041 55.041 53.855 1.186 RESID 11 (H): CB 27.391 27.391 31.686 -4.295 RESID 11 (H): H 8.500 8.500 8.032 0.468 RESID 12 (E): N 121.398 121.398 118.631 2.767 RESID 12 (E): HA 4.326 4.326 3.811 0.515 RESID 12 (E): C 176.808 176.808 175.684 1.124 RESID 12 (E): CA 56.517 56.517 56.457 0.060 RESID 12 (E): CB 28.289 28.289 28.840 -0.551 RESID 12 (E): H 8.456 8.456 8.499 -0.043 RESID 13 (A): N 124.231 124.231 124.628 -0.397 RESID 13 (A): HA 4.309 4.309 4.004 0.305 RESID 13 (A): C 178.197 178.197 178.616 -0.419 RESID 13 (A): CA 53.511 53.511 53.649 -0.138 RESID 13 (A): CB 17.174 17.174 18.309 -1.135 RESID 13 (A): H 8.444 8.444 8.285 0.159 RESID 14 (K): N 120.159 120.159 118.571 1.588 RESID 14 (K): HA 4.257 4.257 4.245 0.012 RESID 14 (K): C 176.757 176.757 178.204 -1.447 RESID 14 (K): CA 56.461 56.461 57.711 -1.250 RESID 14 (K): CB 31.191 31.191 31.915 -0.724 RESID 14 (K): H 8.136 8.136 8.517 -0.381 RESID 15 (F): N 118.588 118.588 118.633 -0.045 RESID 15 (F): HA 4.527 4.527 4.270 0.257 RESID 15 (F): C 175.635 175.635 176.894 -1.259 RESID 15 (F): CA 57.992 57.992 59.979 -1.987 RESID 15 (F): CB 37.908 37.908 38.319 -0.411 RESID 15 (F): H 7.998 7.998 8.328 -0.330 RESID 16 (A): N 122.847 122.847 119.037 3.810 RESID 16 (A): HA 4.317 4.317 4.211 0.106 RESID 16 (A): C 177.641 177.641 177.369 0.272 RESID 16 (A): CA 52.317 52.317 53.260 -0.943 RESID 16 (A): CB 17.378 17.378 19.487 -2.109 RESID 16 (A): H 8.172 8.172 7.540 0.632 RESID 17 (H): N 115.904 115.904 118.661 -2.757 RESID 17 (H): HA 4.839 4.839 4.751 0.088 RESID 17 (H): CA 54.594 54.594 56.286 -1.692 RESID 17 (H): CB 27.532 27.532 31.570 -4.038 RESID 17 (H): H 8.218 8.218 7.996 0.222 RESID 18 (D): N 121.432 121.432 121.739 -0.307 RESID 18 (D): HA 4.758 4.758 4.294 0.464 RESID 18 (D): CA 53.004 53.004 55.193 -2.189 RESID 18 (D): CB 39.571 39.571 40.728 -1.157 RESID 18 (D): H 8.103 8.103 7.868 0.235 RESID 19 (A): N 126.628 126.628 120.922 5.706 RESID 19 (A): HA 4.303 4.303 4.351 -0.048 RESID 19 (A): CA 53.177 53.177 52.871 0.306 RESID 19 (A): CB 17.231 17.231 19.971 -2.740 RESID 19 (A): H 8.588 8.588 8.262 0.326 RESID 20 (E): N 119.826 119.826 119.685 0.141 RESID 20 (E): HA 4.314 4.314 4.030 0.284 RESID 20 (E): CA 57.403 57.403 59.049 -1.646 RESID 20 (E): CB 27.780 27.780 28.683 -0.903 RESID 20 (E): H 8.391 8.391 8.819 -0.428 RESID 21 (L): N 122.268 122.268 119.494 2.774 RESID 21 (L): HA 4.179 4.179 4.041 0.138 RESID 21 (L): CA 56.531 56.531 57.988 -1.457 RESID 21 (L): CB 40.255 40.255 41.659 -1.404 RESID 21 (L): H 8.134 8.134 8.117 0.017 RESID 22 (N): N 118.005 118.005 116.726 1.279 RESID 22 (N): HA 4.665 4.665 2.713 1.952 RESID 22 (N): CA 55.493 55.493 55.146 0.347 RESID 22 (N): CB 37.084 37.084 37.900 -0.816 RESID 22 (N): H 8.456 8.456 7.438 1.018 RESID 23 (F): N 121.379 121.379 121.860 -0.481 RESID 23 (F): HA 4.509 4.509 4.121 0.388 RESID 23 (F): CA 59.496 59.496 61.366 -1.870 RESID 23 (F): CB 37.380 37.380 39.133 -1.753 RESID 23 (F): H 8.453 8.453 8.797 -0.344 RESID 24 (K): N 120.674 120.674 118.151 2.523 RESID 24 (K): HA 4.191 4.191 4.038 0.153 RESID 24 (K): C 179.309 179.309 177.868 1.441 RESID 24 (K): CA 58.132 58.132 59.321 -1.189 RESID 24 (K): CB 31.828 31.828 32.322 -0.494 RESID 24 (K): H 8.504 8.504 7.738 0.766 RESID 25 (A): N 123.584 123.584 120.527 3.057 RESID 25 (A): HA 4.146 4.146 4.315 -0.169 RESID 25 (A): C 178.243 178.243 179.812 -1.569 RESID 25 (A): CA 53.760 53.760 54.554 -0.794 RESID 25 (A): CB 16.827 16.827 19.100 -2.273 RESID 25 (A): H 8.841 8.841 7.534 1.307 RESID 26 (E): N 122.239 122.239 121.434 0.805 RESID 26 (E): HA 4.083 4.083 3.918 0.165 RESID 26 (E): C 177.265 177.265 178.066 -0.801 RESID 26 (E): CA 57.850 57.850 58.607 -0.757 RESID 26 (E): CB 28.891 28.891 28.998 -0.107 RESID 26 (E): H 8.482 8.482 7.858 0.624 RESID 27 (A): N 122.124 122.124 119.906 2.218 RESID 27 (A): HA 4.352 4.352 4.270 0.082 RESID 27 (A): C 180.552 180.552 178.717 1.835 RESID 27 (A): CA 53.519 53.519 53.212 0.307 RESID 27 (A): CB 16.410 16.410 18.203 -1.793 RESID 27 (A): H 8.043 8.043 7.669 0.374 RESID 28 (R): N 120.375 120.375 117.880 2.495 RESID 28 (R): HA 4.441 4.441 4.316 0.125 RESID 28 (R): C 176.309 176.309 178.022 -1.713 RESID 28 (R): CA 55.369 55.369 57.877 -2.508 RESID 28 (R): CB 28.480 28.480 30.665 -2.185 RESID 28 (R): H 8.101 8.101 8.025 0.076 RESID 29 (R): N 122.734 122.734 118.871 3.863 RESID 29 (R): HA 3.743 3.743 4.066 -0.323 RESID 29 (R): CA 58.672 58.672 59.355 -0.683 RESID 29 (R): CB 29.051 29.051 29.794 -0.744 RESID 29 (R): H 8.901 8.901 8.011 0.890 RESID 30 (N): N 119.961 119.961 114.046 5.915 RESID 30 (N): HA 4.634 4.634 4.778 -0.144 RESID 30 (N): C 175.888 175.888 177.042 -1.154 RESID 30 (N): CA 55.147 55.147 54.125 1.022 RESID 30 (N): CB 35.418 35.418 38.942 -3.524 RESID 30 (N): H 8.429 8.429 8.375 0.054 RESID 31 (R): N 123.400 123.400 122.836 0.564 RESID 31 (R): HA 4.282 4.282 4.423 -0.141 RESID 31 (R): C 177.804 177.804 178.065 -0.261 RESID 31 (R): CA 58.132 58.132 58.758 -0.626 RESID 31 (R): CB 27.636 27.636 30.064 -2.428 RESID 31 (R): H 8.052 8.052 7.560 0.492 RESID 32 (L): N 119.872 119.872 118.303 1.569 RESID 32 (L): HA 4.318 4.318 4.256 0.062 RESID 32 (L): C 180.602 180.602 179.047 1.555 RESID 32 (L): CA 56.471 56.471 57.229 -0.758 RESID 32 (L): CB 40.558 40.558 41.044 -0.486 RESID 32 (L): H 8.752 8.752 8.051 0.701 RESID 33 (L): N 124.468 124.468 121.750 2.718 RESID 33 (L): HA 4.301 4.301 4.112 0.189 RESID 33 (L): C 177.992 177.992 178.250 -0.258 RESID 33 (L): CA 56.482 56.482 57.379 -0.897 RESID 33 (L): CB 41.626 41.626 41.623 0.003 RESID 33 (L): H 9.273 9.273 8.018 1.255 RESID 34 (G): N 109.045 109.045 105.186 3.859 RESID 34 (G): C 174.530 174.530 175.718 -1.188 RESID 34 (G): CA 45.447 45.447 47.167 -1.720 RESID 34 (G): H 8.907 8.907 8.293 0.614 RESID 35 (E): N 123.414 123.414 121.272 2.142 RESID 35 (E): HA 4.177 4.177 4.230 -0.053 RESID 35 (E): C 178.866 178.866 178.505 0.361 RESID 35 (E): CA 59.564 59.564 58.379 1.185 RESID 35 (E): CB 27.692 27.692 29.566 -1.874 RESID 35 (E): H 8.935 8.935 7.929 1.006 RESID 36 (W): N 124.774 124.774 122.567 2.207 RESID 36 (W): HA 4.604 4.604 4.343 0.261 RESID 36 (W): C 177.618 177.618 177.429 0.189 RESID 36 (W): CA 58.867 58.867 60.842 -1.975 RESID 36 (W): CB 26.021 26.021 29.431 -3.410 RESID 36 (W): H 8.531 8.531 7.572 0.959 RESID 37 (A): N 123.777 123.777 120.794 2.983 RESID 37 (A): HA 3.403 3.403 3.313 0.090 RESID 37 (A): C 177.427 177.427 179.392 -1.965 RESID 37 (A): CA 53.148 53.148 54.617 -1.469 RESID 37 (A): CB 18.440 18.440 17.816 0.624 RESID 37 (A): H 9.141 9.141 7.797 1.344 RESID 38 (A): N 119.259 119.259 121.099 -1.840 RESID 38 (A): HA 3.523 3.523 3.791 -0.268 RESID 38 (A): C 178.670 178.670 179.420 -0.750 RESID 38 (A): CA 53.882 53.882 55.450 -1.568 RESID 38 (A): CB 17.083 17.083 18.066 -0.983 RESID 38 (A): H 8.788 8.788 8.330 0.458 RESID 39 (G): N 104.011 104.011 105.546 -1.535 RESID 39 (G): C 177.232 177.232 176.287 0.945 RESID 39 (G): CA 45.519 45.519 46.746 -1.227 RESID 39 (G): H 7.756 7.756 8.254 -0.498 RESID 40 (L): N 125.340 125.340 121.174 4.166 RESID 40 (L): HA 4.111 4.111 3.945 0.166 RESID 40 (L): C 178.203 178.203 178.121 0.082 RESID 40 (L): CA 56.123 56.123 56.702 -0.579 RESID 40 (L): CB 40.764 40.764 41.731 -0.967 RESID 40 (L): H 7.511 7.511 7.198 0.313 RESID 41 (L): N 117.234 117.234 114.042 3.192 RESID 41 (L): HA 4.139 4.139 4.058 0.081 RESID 41 (L): C 176.119 176.119 177.328 -1.209 RESID 41 (L): CA 53.213 53.213 55.475 -2.262 RESID 41 (L): CB 41.092 41.092 41.650 -0.558 RESID 41 (L): H 7.692 7.692 7.947 -0.255 RESID 42 (G): N 109.595 109.595 105.355 4.240 RESID 42 (G): C 173.775 173.775 174.516 -0.741 RESID 42 (G): CA 44.409 44.409 45.270 -0.861 RESID 42 (G): H 7.896 7.896 7.351 0.545 RESID 43 (K): N 119.965 119.965 123.227 -3.262 RESID 43 (K): HA 4.737 4.737 4.286 0.451 RESID 43 (K): C 175.246 175.246 175.605 -0.359 RESID 43 (K): CA 54.189 54.189 56.482 -2.293 RESID 43 (K): CB 33.208 33.208 32.751 0.457 RESID 43 (K): H 8.104 8.104 7.975 0.129 RESID 44 (T): N 114.199 114.199 114.731 -0.532 RESID 44 (T): HA 4.773 4.773 4.560 0.213 RESID 44 (T): C 174.392 174.392 175.210 -0.818 RESID 44 (T): CA 58.348 58.348 60.271 -1.923 RESID 44 (T): CB 70.921 70.921 71.825 -0.904 RESID 44 (T): H 8.958 8.958 8.150 0.808 RESID 45 (G): N 109.657 109.657 110.146 -0.489 RESID 45 (G): C 175.330 175.330 175.511 -0.181 RESID 45 (G): CA 45.315 45.315 46.208 -0.893 RESID 45 (G): H 8.885 8.885 8.484 0.401 RESID 46 (D): N 128.403 128.403 122.806 5.597 RESID 46 (D): HA 4.561 4.561 4.476 0.085 RESID 46 (D): C 177.343 177.343 178.326 -0.983 RESID 46 (D): CA 55.829 55.829 56.980 -1.151 RESID 46 (D): CB 39.039 39.039 40.677 -1.638 RESID 46 (D): H 9.318 9.318 8.534 0.784 RESID 47 (D): N 121.367 121.367 119.291 2.076 RESID 47 (D): HA 4.668 4.668 4.439 0.229 RESID 47 (D): CA 55.545 55.545 57.554 -2.009 RESID 47 (D): CB 39.415 39.415 40.865 -1.450 RESID 47 (D): H 8.521 8.521 7.965 0.556 RESID 48 (A): N 123.210 123.210 122.114 1.096 RESID 48 (A): HA 3.940 3.940 4.117 -0.177 RESID 48 (A): CA 53.331 53.331 55.095 -1.764 RESID 48 (A): CB 16.036 16.036 18.770 -2.734 RESID 48 (A): H 7.262 7.262 7.244 0.018 RESID 49 (R): N 120.088 120.088 119.348 0.740 RESID 49 (R): HA 4.126 4.126 4.054 0.072 RESID 49 (R): CA 57.876 57.876 59.149 -1.273 RESID 49 (R): CB 28.774 28.774 30.055 -1.281 RESID 49 (R): H 7.805 7.805 8.227 -0.422 RESID 50 (A): N 121.061 121.061 121.157 -0.096 RESID 50 (A): HA 4.218 4.218 4.108 0.110 RESID 50 (A): CA 53.399 53.399 54.596 -1.197 RESID 50 (A): CB 16.672 16.672 18.091 -1.419 RESID 50 (A): H 8.387 8.387 8.227 0.160 RESID 51 (Y): N 119.264 119.264 118.889 0.375 RESID 51 (Y): HA 4.231 4.231 4.209 0.022 RESID 51 (Y): C 178.335 178.335 177.348 0.987 RESID 51 (Y): CA 60.493 60.493 60.349 0.144 RESID 51 (Y): CB 37.094 37.094 38.841 -1.747 RESID 51 (Y): H 8.095 8.095 7.638 0.457 RESID 52 (A): N 124.002 124.002 121.286 2.716 RESID 52 (A): HA 3.899 3.899 3.969 -0.070 RESID 52 (A): C 178.352 178.352 179.438 -1.086 RESID 52 (A): CA 54.394 54.394 54.023 0.371 RESID 52 (A): CB 16.369 16.369 18.242 -1.873 RESID 52 (A): H 8.651 8.651 8.066 0.585 RESID 53 (L): N 116.593 116.593 115.815 0.778 RESID 53 (L): HA 4.301 4.301 4.103 0.198 RESID 53 (L): C 177.452 177.452 177.882 -0.430 RESID 53 (L): CA 55.412 55.412 56.467 -1.055 RESID 53 (L): CB 40.510 40.510 41.720 -1.210 RESID 53 (L): H 7.664 7.664 7.496 0.168 RESID 54 (T): N 110.998 110.998 111.318 -0.320 RESID 54 (T): HA 4.401 4.401 4.420 -0.019 RESID 54 (T): CA 61.997 61.997 61.294 0.703 RESID 54 (T): CB 67.988 67.988 69.489 -1.501 RESID 54 (T): H 7.962 7.962 7.326 0.636 RESID 55 (V): N 123.907 123.907 124.972 -1.065 RESID 55 (V): HA 3.869 3.869 4.332 -0.463 RESID 55 (V): CA 62.373 62.373 61.239 1.134 RESID 55 (V): CB 29.037 29.037 31.810 -2.773 RESID 55 (V): H 7.217 7.217 7.693 -0.476 RESID 56 (V): N 119.176 119.176 127.064 -7.888 RESID 56 (V): HA 4.300 4.300 4.538 -0.238 RESID 56 (V): CA 55.363 55.363 61.933 -6.570 RESID 56 (V): CB 32.466 32.466 33.881 -1.415 RESID 56 (V): H 7.474 7.474 8.405 -0.931 RESID 57 (T): N 114.951 114.951 118.966 -4.015 RESID 57 (T): HA 4.509 4.509 4.591 -0.082 RESID 57 (T): CA 60.698 60.698 61.495 -0.797 RESID 57 (T): CB 68.177 68.177 69.768 -1.591 RESID 57 (T): H 7.992 7.992 8.112 -0.120 RESID 58 (S): N 119.820 119.820 118.112 1.708 RESID 58 (S): HA 4.554 4.554 4.857 -0.303 RESID 58 (S): CA 57.409 57.409 57.797 -0.388 RESID 58 (S): CB 62.399 62.399 65.728 -3.329 RESID 58 (S): H 8.473 8.473 8.300 0.173 RESID 59 (D): N 122.199 122.199 124.038 -1.839 RESID 59 (D): HA 4.762 4.762 5.143 -0.381 RESID 59 (D): C 175.459 175.459 174.482 0.977 RESID 59 (D): CA 52.469 52.469 53.542 -1.073 RESID 59 (D): CB 39.455 39.455 43.879 -4.424 RESID 59 (D): H 8.285 8.285 8.582 -0.297 RESID 60 (F): HA 4.182 4.182 4.791 -0.609 RESID 60 (F): CA 59.253 59.253 58.435 0.818 RESID 60 (F): CB 35.163 35.163 41.588 -6.425 RESID 63 (P): HA 4.606 4.606 4.498 0.108 RESID 63 (P): CA 55.716 55.716 63.133 -7.417 RESID 63 (P): CB 30.732 30.732 32.127 -1.395 RESID 64 (G): N 110.382 110.382 109.619 0.763 RESID 64 (G): CA 44.280 44.280 44.596 -0.316 RESID 64 (G): H 8.706 8.706 7.838 0.868 RESID 65 (D): N 121.977 121.977 119.937 2.040 RESID 65 (D): HA 4.663 4.663 4.571 0.092 RESID 65 (D): CA 55.765 55.765 56.175 -0.410 RESID 65 (D): CB 39.579 39.579 41.320 -1.741 RESID 65 (D): H 8.661 8.661 8.596 0.065 RESID 66 (E): N 120.065 120.065 116.353 3.712 RESID 66 (E): HA 4.437 4.437 4.610 -0.173 RESID 66 (E): CA 57.520 57.520 56.648 0.872 RESID 66 (E): CB 27.598 27.598 30.705 -3.107 RESID 66 (E): H 8.643 8.643 8.079 0.564 RESID 67 (D): N 120.033 120.033 120.351 -0.318 RESID 67 (D): HA 4.609 4.609 4.208 0.401 RESID 67 (D): CA 55.601 55.601 56.915 -1.314 RESID 67 (D): CB 39.106 39.106 40.038 -0.932 RESID 67 (D): H 8.272 8.272 8.400 -0.128 RESID 68 (V): N 123.206 123.206 120.572 2.634 RESID 68 (V): HA 3.817 3.817 3.743 0.074 RESID 68 (V): CA 65.715 65.715 65.469 0.246 RESID 68 (V): CB 30.705 30.705 31.264 -0.559 RESID 68 (V): H 8.045 8.045 7.545 0.500 RESID 69 (F): N 120.600 120.600 117.048 3.552 RESID 69 (F): HA 4.158 4.158 4.379 -0.221 RESID 69 (F): CA 61.013 61.013 59.946 1.067 RESID 69 (F): CB 37.455 37.455 37.269 0.186 RESID 69 (F): H 8.488 8.488 7.159 1.329 RESID 70 (R): N 117.820 117.820 121.185 -3.365 RESID 70 (R): HA 3.755 3.755 3.907 -0.152 RESID 70 (R): C 178.813 178.813 177.673 1.140 RESID 70 (R): CA 58.184 58.184 60.100 -1.916 RESID 70 (R): CB 28.899 28.899 29.980 -1.081 RESID 70 (R): H 8.611 8.611 7.764 0.847 RESID 71 (K): N 121.726 121.726 116.418 5.308 RESID 71 (K): HA 4.253 4.253 4.215 0.038 RESID 71 (K): C 177.020 177.020 177.259 -0.239 RESID 71 (K): CA 58.490 58.490 57.958 0.532 RESID 71 (K): CB 31.216 31.216 31.819 -0.603 RESID 71 (K): H 7.686 7.686 7.737 -0.051 RESID 72 (L): N 119.355 119.355 119.085 0.270 RESID 72 (L): HA 4.051 4.051 4.486 -0.435 RESID 72 (L): C 177.378 177.378 178.158 -0.780 RESID 72 (L): CA 56.317 56.317 56.289 0.028 RESID 72 (L): CB 41.148 41.148 42.974 -1.826 RESID 72 (L): H 8.215 8.215 8.051 0.164 RESID 73 (A): N 121.106 121.106 122.832 -1.726 RESID 73 (A): HA 3.767 3.767 3.975 -0.208 RESID 73 (A): C 179.644 179.644 179.266 0.378 RESID 73 (A): CA 53.263 53.263 55.265 -2.002 RESID 73 (A): CB 15.930 15.930 18.469 -2.539 RESID 73 (A): H 9.143 9.143 8.622 0.521 RESID 74 (A): N 119.383 119.383 117.685 1.698 RESID 74 (A): HA 4.384 4.384 4.191 0.193 RESID 74 (A): C 179.752 179.752 179.625 0.127 RESID 74 (A): CA 53.524 53.524 54.038 -0.514 RESID 74 (A): CB 17.094 17.094 18.507 -1.413 RESID 74 (A): H 7.403 7.403 7.725 -0.322 RESID 75 (D): N 120.226 120.226 120.064 0.162 RESID 75 (D): HA 4.523 4.523 4.504 0.019 RESID 75 (D): C 177.704 177.704 178.087 -0.383 RESID 75 (D): CA 55.312 55.312 56.917 -1.605 RESID 75 (D): CB 38.326 38.326 41.241 -2.915 RESID 75 (D): H 8.536 8.536 7.625 0.911 RESID 76 (L): N 115.468 115.468 120.918 -5.450 RESID 76 (L): HA 4.392 4.392 4.297 0.095 RESID 76 (L): C 174.790 174.790 175.413 -0.623 RESID 76 (L): CA 52.624 52.624 53.538 -0.914 RESID 76 (L): CB 39.594 39.594 40.029 -0.435 RESID 76 (L): H 8.612 8.612 8.534 0.078 RESID 77 (E): N 124.725 124.725 122.362 2.363 RESID 77 (E): HA 4.343 4.343 4.023 0.320 RESID 77 (E): C 176.953 176.953 177.593 -0.640 RESID 77 (E): CA 57.345 57.345 57.492 -0.146 RESID 77 (E): CB 27.555 27.555 29.134 -1.579 RESID 77 (E): H 7.158 7.158 7.575 -0.417 RESID 78 (G): N 118.105 118.105 113.753 4.352 RESID 78 (G): C 173.075 173.075 174.866 -1.791 RESID 78 (G): CA 44.269 44.269 46.165 -1.896 RESID 78 (G): H 9.392 9.392 8.678 0.714 RESID 79 (K): N 120.237 120.237 118.541 1.696 RESID 79 (K): HA 4.663 4.663 4.444 0.219 RESID 79 (K): C 175.050 175.050 174.801 0.249 RESID 79 (K): CA 54.683 54.683 56.134 -1.451 RESID 79 (K): CB 33.435 33.435 33.907 -0.472 RESID 79 (K): H 8.809 8.809 8.277 0.532 RESID 80 (A): N 121.135 121.135 120.950 0.185 RESID 80 (A): HA 4.893 4.893 4.669 0.224 RESID 80 (A): C 174.051 174.051 174.711 -0.660 RESID 80 (A): CA 50.289 50.289 51.599 -1.310 RESID 80 (A): CB 20.483 20.483 21.713 -1.230 RESID 80 (A): H 8.169 8.169 7.425 0.744 RESID 81 (D): N 121.569 121.569 122.759 -1.190 RESID 81 (D): HA 4.898 4.898 4.720 0.178 RESID 81 (D): CA 50.397 50.397 53.627 -3.229 RESID 81 (D): CB 40.401 40.401 42.048 -1.647 RESID 81 (D): H 8.330 8.330 8.478 -0.148 RESID 82 (E): N 119.843 119.843 120.902 -1.059 RESID 82 (E): HA 4.185 4.185 3.944 0.241 RESID 82 (E): C 177.350 177.350 178.425 -1.075 RESID 82 (E): CA 59.676 59.676 59.991 -0.315 RESID 82 (E): CB 27.893 27.893 29.651 -1.758 RESID 82 (E): H 8.923 8.923 8.819 0.104 RESID 83 (E): N 119.348 119.348 115.696 3.652 RESID 83 (E): HA 4.177 4.177 4.170 0.007 RESID 83 (E): C 178.794 178.794 178.519 0.275 RESID 83 (E): CA 59.082 59.082 58.782 0.299 RESID 83 (E): CB 28.879 28.879 28.785 0.094 RESID 83 (E): H 8.832 8.832 8.763 0.069 RESID 84 (T): N 119.892 119.892 117.841 2.051 RESID 84 (T): HA 4.140 4.140 4.081 0.059 RESID 84 (T): C 176.165 176.165 175.918 0.247 RESID 84 (T): CA 65.721 65.721 66.537 -0.816 RESID 84 (T): CB 66.751 66.751 68.685 -1.934 RESID 84 (T): H 8.576 8.576 7.517 1.059 RESID 85 (I): N 123.655 123.655 121.794 1.861 RESID 85 (I): HA 3.819 3.819 3.625 0.194 RESID 85 (I): C 174.809 174.809 177.109 -2.300 RESID 85 (I): CA 64.891 64.891 65.312 -0.421 RESID 85 (I): CB 37.797 37.797 37.518 0.279 RESID 85 (I): H 8.572 8.572 7.704 0.868 RESID 86 (R): N 119.670 119.670 119.178 0.492 RESID 86 (R): HA 4.186 4.186 3.747 0.439 RESID 86 (R): CA 58.766 58.766 58.623 0.143 RESID 86 (R): CB 28.165 28.165 28.801 -0.636 RESID 86 (R): H 9.092 9.092 7.456 1.636 RESID 87 (A): N 121.431 121.431 120.824 0.607 RESID 87 (A): HA 4.307 4.307 4.083 0.224 RESID 87 (A): CA 53.558 53.558 54.348 -0.790 RESID 87 (A): CB 16.382 16.382 18.736 -2.354 RESID 87 (A): H 8.242 8.242 7.468 0.774 RESID 88 (K): N 122.742 122.742 118.925 3.817 RESID 88 (K): HA 4.011 4.011 3.893 0.118 RESID 88 (K): CA 55.172 55.172 58.561 -3.389 RESID 88 (K): CB 29.078 29.078 31.794 -2.716 RESID 88 (K): H 8.182 8.182 7.887 0.295 RESID 89 (M): N 118.686 118.686 116.360 2.326 RESID 89 (M): HA 3.854 3.854 4.151 -0.297 RESID 89 (M): CA 59.175 59.175 58.096 1.079 RESID 89 (M): CB 31.697 31.697 32.285 -0.588 RESID 89 (M): H 8.504 8.504 7.340 1.164 RESID 90 (V): N 120.987 120.987 116.254 4.733 RESID 90 (V): HA 3.853 3.853 3.937 -0.084 RESID 90 (V): C 178.017 178.017 177.801 0.216 RESID 90 (V): CA 64.868 64.868 63.801 1.067 RESID 90 (V): CB 31.054 31.054 32.806 -1.752 RESID 90 (V): H 7.573 7.573 7.407 0.166 RESID 91 (E): N 124.236 124.236 123.084 1.152 RESID 91 (E): HA 3.802 3.802 3.996 -0.194 RESID 91 (E): C 177.612 177.612 178.673 -1.061 RESID 91 (E): CA 58.414 58.414 59.694 -1.280 RESID 91 (E): CB 30.606 30.606 29.604 1.002 RESID 91 (E): H 8.494 8.494 7.944 0.550 RESID 92 (L): N 114.818 114.818 118.240 -3.422 RESID 92 (L): HA 4.336 4.336 4.318 0.018 RESID 92 (L): C 177.928 177.928 177.754 0.174 RESID 92 (L): CA 56.351 56.351 55.039 1.312 RESID 92 (L): CB 39.780 39.780 41.154 -1.374 RESID 92 (L): H 8.833 8.833 7.428 1.405 RESID 93 (R): N 123.398 123.398 120.420 2.978 RESID 93 (R): HA 3.997 3.997 3.971 0.026 RESID 93 (R): C 176.350 176.350 177.146 -0.796 RESID 93 (R): CA 58.848 58.848 58.808 0.040 RESID 93 (R): CB 28.592 28.592 30.108 -1.516 RESID 93 (R): H 7.746 7.746 7.548 0.198 RESID 94 (A): N 122.480 122.480 120.482 1.998 RESID 94 (A): HA 4.261 4.261 4.218 0.043 RESID 94 (A): C 179.805 179.805 178.634 1.171 RESID 94 (A): CA 54.529 54.529 53.926 0.603 RESID 94 (A): CB 16.423 16.423 19.153 -2.730 RESID 94 (A): H 7.322 7.322 7.944 -0.622 RESID 95 (T): N 116.936 116.936 117.162 -0.226 RESID 95 (T): HA 4.045 4.045 4.022 0.023 RESID 95 (T): C 175.007 175.007 176.373 -1.366 RESID 95 (T): CA 64.868 64.868 66.630 -1.762 RESID 95 (T): CB 67.633 67.633 68.619 -0.986 RESID 95 (T): H 8.275 8.275 8.201 0.074 RESID 96 (A): N 123.969 123.969 123.574 0.395 RESID 96 (A): HA 3.904 3.904 3.912 -0.008 RESID 96 (A): C 178.184 178.184 178.861 -0.677 RESID 96 (A): CA 54.098 54.098 55.293 -1.195 RESID 96 (A): CB 18.118 18.118 18.418 -0.300 RESID 96 (A): H 8.688 8.688 8.322 0.366 RESID 97 (R): N 117.393 117.393 117.055 0.338 RESID 97 (R): HA 3.857 3.857 4.164 -0.307 RESID 97 (R): C 176.770 176.770 178.466 -1.696 RESID 97 (R): CA 58.669 58.669 58.861 -0.192 RESID 97 (R): CB 28.932 28.932 30.154 -1.222 RESID 97 (R): H 8.073 8.073 7.866 0.207 RESID 98 (E): N 118.029 118.029 120.524 -2.495 RESID 98 (E): HA 4.180 4.180 3.918 0.262 RESID 98 (E): C 178.865 178.865 178.975 -0.110 RESID 98 (E): CA 57.867 57.867 59.288 -1.421 RESID 98 (E): CB 27.704 27.704 29.251 -1.547 RESID 98 (E): H 7.896 7.896 7.846 0.050 RESID 99 (Q): N 119.735 119.735 116.544 3.191 RESID 99 (Q): HA 4.185 4.185 4.075 0.110 RESID 99 (Q): C 178.146 178.146 177.798 0.348 RESID 99 (Q): CA 57.748 57.748 58.302 -0.554 RESID 99 (Q): CB 27.529 27.529 28.812 -1.283 RESID 99 (Q): H 8.320 8.320 8.199 0.121 RESID 100 (I): N 119.676 119.676 117.231 2.445 RESID 100 (I): HA 3.993 3.993 3.938 0.055 RESID 100 (I): C 178.315 178.315 178.146 0.169 RESID 100 (I): CA 60.935 60.935 62.378 -1.443 RESID 100 (I): CB 34.935 34.935 38.255 -3.320 RESID 100 (I): H 8.398 8.398 7.532 0.866 RESID 101 (I): N 120.600 120.600 119.907 0.693 RESID 101 (I): HA 4.027 4.027 3.558 0.469 RESID 101 (I): C 177.006 177.006 177.444 -0.438 RESID 101 (I): CA 62.382 62.382 64.484 -2.102 RESID 101 (I): CB 36.195 36.195 37.509 -1.314 RESID 101 (I): H 8.350 8.350 7.458 0.892 RESID 102 (S): N 116.172 116.172 113.234 2.938 RESID 102 (S): HA 4.589 4.589 4.513 0.076 RESID 102 (S): C 173.845 173.845 174.361 -0.516 RESID 102 (S): CA 58.735 58.735 58.433 0.302 RESID 102 (S): CB 62.254 62.254 63.507 -1.253 RESID 102 (S): H 7.896 7.896 7.758 0.138 RESID 103 (E): N 122.642 122.642 121.321 1.321 RESID 103 (E): HA 4.473 4.473 4.396 0.077 RESID 103 (E): C 175.095 175.095 176.165 -1.070 RESID 103 (E): CA 55.006 55.006 55.978 -0.973 RESID 103 (E): CB 28.770 28.770 30.491 -1.721 RESID 103 (E): H 7.780 7.780 7.967 -0.187 N HA C CA CB H RESID 7 (R): 1.418 -0.313 0.494 0.717 -2.705 0.033 RESID 8 (E): -1.078 0.132 0.617 -0.193 -2.354 -0.383 RESID 9 (R): 3.528 0.110 1.596 1.276 -1.831 0.950 RESID 10 (A): 2.258 0.249 2.198 -1.200 -0.241 -0.215 RESID 11 (H): -0.419 0.041 1.259 1.186 -4.295 0.468 RESID 12 (E): 2.767 0.515 1.124 0.060 -0.551 -0.043 RESID 13 (A): -0.397 0.305 -0.419 -0.138 -1.135 0.159 RESID 14 (K): 1.588 0.012 -1.447 -1.250 -0.724 -0.381 RESID 15 (F): -0.045 0.257 -1.259 -1.987 -0.411 -0.330 RESID 16 (A): 3.810 0.106 0.272 -0.943 -2.109 0.632 RESID 17 (H): -2.757 0.088 ----- -1.692 -4.038 0.222 RESID 18 (D): -0.307 0.464 ----- -2.189 -1.157 0.235 RESID 19 (A): 5.706 -0.048 ----- 0.306 -2.740 0.326 RESID 20 (E): 0.141 0.284 ----- -1.646 -0.903 -0.428 RESID 21 (L): 2.774 0.138 ----- -1.457 -1.404 0.017 RESID 22 (N): 1.279 1.952 ----- 0.347 -0.816 1.018 RESID 23 (F): -0.481 0.388 ----- -1.870 -1.753 -0.344 RESID 24 (K): 2.523 0.153 1.441 -1.189 -0.494 0.766 RESID 25 (A): 3.057 -0.169 -1.569 -0.794 -2.273 1.307 RESID 26 (E): 0.805 0.165 -0.801 -0.757 -0.107 0.624 RESID 27 (A): 2.218 0.082 1.835 0.307 -1.793 0.374 RESID 28 (R): 2.495 0.125 -1.713 -2.508 -2.185 0.076 RESID 29 (R): 3.863 -0.323 ----- -0.683 -0.744 0.890 RESID 30 (N): 5.915 -0.144 -1.154 1.022 -3.524 0.054 RESID 31 (R): 0.564 -0.141 -0.261 -0.626 -2.428 0.492 RESID 32 (L): 1.569 0.062 1.555 -0.758 -0.486 0.701 RESID 33 (L): 2.718 0.189 -0.258 -0.897 0.003 1.255 RESID 34 (G): 3.859 ----- -1.188 -1.720 ----- 0.614 RESID 35 (E): 2.142 -0.053 0.361 1.185 -1.874 1.006 RESID 36 (W): 2.207 0.261 0.189 -1.975 -3.410 0.959 RESID 37 (A): 2.983 0.090 -1.965 -1.469 0.624 1.344 RESID 38 (A): -1.840 -0.268 -0.750 -1.568 -0.983 0.458 RESID 39 (G): -1.535 ----- 0.945 -1.227 ----- -0.498 RESID 40 (L): 4.166 0.166 0.082 -0.579 -0.967 0.313 RESID 41 (L): 3.192 0.081 -1.209 -2.262 -0.558 -0.255 RESID 42 (G): 4.240 ----- -0.741 -0.861 ----- 0.545 RESID 43 (K): -3.262 0.451 -0.359 -2.293 0.457 0.129 RESID 44 (T): -0.532 0.213 -0.818 -1.923 -0.904 0.808 RESID 45 (G): -0.489 ----- -0.181 -0.893 ----- 0.401 RESID 46 (D): 5.597 0.085 -0.983 -1.151 -1.638 0.784 RESID 47 (D): 2.076 0.229 ----- -2.009 -1.450 0.556 RESID 48 (A): 1.096 -0.177 ----- -1.764 -2.734 0.018 RESID 49 (R): 0.740 0.072 ----- -1.273 -1.281 -0.422 RESID 50 (A): -0.096 0.110 ----- -1.197 -1.419 0.160 RESID 51 (Y): 0.375 0.022 0.987 0.144 -1.747 0.457 RESID 52 (A): 2.716 -0.070 -1.086 0.371 -1.873 0.585 RESID 53 (L): 0.778 0.198 -0.430 -1.055 -1.210 0.168 RESID 54 (T): -0.320 -0.019 ----- 0.703 -1.501 0.636 RESID 55 (V): -1.065 -0.463 ----- 1.134 -2.773 -0.476 RESID 56 (V): -7.888 -0.238 ----- -6.570 -1.415 -0.931 RESID 57 (T): -4.015 -0.082 ----- -0.797 -1.591 -0.120 RESID 58 (S): 1.708 -0.303 ----- -0.388 -3.329 0.173 RESID 59 (D): -1.839 -0.381 0.977 -1.073 -4.424 -0.297 RESID 60 (F): ----- -0.609 ----- 0.818 -6.425 ----- RESID 63 (P): ----- 0.108 ----- -7.417 -1.395 ----- RESID 64 (G): 0.763 ----- ----- -0.316 ----- 0.868 RESID 65 (D): 2.040 0.092 ----- -0.410 -1.741 0.065 RESID 66 (E): 3.712 -0.173 ----- 0.872 -3.107 0.564 RESID 67 (D): -0.318 0.401 ----- -1.314 -0.932 -0.128 RESID 68 (V): 2.634 0.074 ----- 0.246 -0.559 0.500 RESID 69 (F): 3.552 -0.221 ----- 1.067 0.186 1.329 RESID 70 (R): -3.365 -0.152 1.140 -1.916 -1.081 0.847 RESID 71 (K): 5.308 0.038 -0.239 0.532 -0.603 -0.051 RESID 72 (L): 0.270 -0.435 -0.780 0.028 -1.826 0.164 RESID 73 (A): -1.726 -0.208 0.378 -2.002 -2.539 0.521 RESID 74 (A): 1.698 0.193 0.127 -0.514 -1.413 -0.322 RESID 75 (D): 0.162 0.019 -0.383 -1.605 -2.915 0.911 RESID 76 (L): -5.450 0.095 -0.623 -0.914 -0.435 0.078 RESID 77 (E): 2.363 0.320 -0.640 -0.146 -1.579 -0.417 RESID 78 (G): 4.352 ----- -1.791 -1.896 ----- 0.714 RESID 79 (K): 1.696 0.219 0.249 -1.451 -0.472 0.532 RESID 80 (A): 0.185 0.224 -0.660 -1.310 -1.230 0.744 RESID 81 (D): -1.190 0.178 ----- -3.229 -1.647 -0.148 RESID 82 (E): -1.059 0.241 -1.075 -0.315 -1.758 0.104 RESID 83 (E): 3.652 0.007 0.275 0.299 0.094 0.069 RESID 84 (T): 2.051 0.059 0.247 -0.816 -1.934 1.059 RESID 85 (I): 1.861 0.194 -2.300 -0.421 0.279 0.868 RESID 86 (R): 0.492 0.439 ----- 0.143 -0.636 1.636 RESID 87 (A): 0.607 0.224 ----- -0.790 -2.354 0.774 RESID 88 (K): 3.817 0.118 ----- -3.389 -2.716 0.295 RESID 89 (M): 2.326 -0.297 ----- 1.079 -0.588 1.164 RESID 90 (V): 4.733 -0.084 0.216 1.067 -1.752 0.166 RESID 91 (E): 1.152 -0.194 -1.061 -1.280 1.002 0.550 RESID 92 (L): -3.422 0.018 0.174 1.312 -1.374 1.405 RESID 93 (R): 2.978 0.026 -0.796 0.040 -1.516 0.198 RESID 94 (A): 1.998 0.043 1.171 0.603 -2.730 -0.622 RESID 95 (T): -0.226 0.023 -1.366 -1.762 -0.986 0.074 RESID 96 (A): 0.395 -0.008 -0.677 -1.195 -0.300 0.366 RESID 97 (R): 0.338 -0.307 -1.696 -0.192 -1.222 0.207 RESID 98 (E): -2.495 0.262 -0.110 -1.421 -1.547 0.050 RESID 99 (Q): 3.191 0.110 0.348 -0.554 -1.283 0.121 RESID 100 (I): 2.445 0.055 0.169 -1.443 -3.320 0.866 RESID 101 (I): 0.693 0.469 -0.438 -2.102 -1.314 0.892 RESID 102 (S): 2.938 0.076 -0.516 0.302 -1.253 0.138 RESID 103 (E): 1.321 0.077 -1.070 -0.973 -1.721 -0.187 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 94 Average Difference: -1.148 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 90 Average Difference: -0.070 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 65 Average Difference: 0.221 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.623 ppm Count: 96 Average Difference: 0.839 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.956 ppm Count: 90 Average Difference: 1.555 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 94 Average Difference: -0.347 +/- 0.520 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.668 2.880 RESID 4 (F): HA 4.680 4.680 4.687 -0.007 RESID 4 (F): CA 57.087 57.087 57.089 -0.002 RESID 4 (F): CB 38.126 38.126 42.306 -4.180 RESID 4 (F): H 8.328 8.328 7.651 0.677 RESID 7 (R): N 121.962 121.962 120.595 1.367 RESID 7 (R): HA 4.265 4.265 4.308 -0.043 RESID 7 (R): C 176.683 176.683 176.290 0.393 RESID 7 (R): CA 56.502 56.502 56.579 -0.077 RESID 7 (R): CB 28.840 28.840 29.579 -0.739 RESID 7 (R): H 8.339 8.339 8.547 -0.208 RESID 8 (E): N 121.095 121.095 120.005 1.090 RESID 8 (E): HA 4.233 4.233 4.356 -0.123 RESID 8 (E): C 176.964 176.964 176.286 0.678 RESID 8 (E): CA 57.517 57.517 56.350 1.167 RESID 8 (E): CB 27.744 27.744 30.616 -2.872 RESID 8 (E): H 8.384 8.384 7.688 0.696 RESID 9 (R): N 121.320 121.320 118.977 2.343 RESID 9 (R): HA 4.310 4.310 4.292 0.018 RESID 9 (R): C 176.563 176.563 175.793 0.770 RESID 9 (R): CA 56.233 56.233 56.288 -0.055 RESID 9 (R): CB 28.977 28.977 30.579 -1.602 RESID 9 (R): H 8.291 8.291 7.613 0.678 RESID 10 (A): N 123.900 123.900 121.948 1.952 RESID 10 (A): HA 4.333 4.333 4.605 -0.272 RESID 10 (A): C 178.129 178.129 177.262 0.867 RESID 10 (A): CA 52.348 52.348 51.796 0.552 RESID 10 (A): CB 17.396 17.396 19.690 -2.294 RESID 10 (A): H 8.225 8.225 8.388 -0.163 RESID 11 (H): N 117.829 117.829 115.625 2.204 RESID 11 (H): HA 4.740 4.740 4.471 0.269 RESID 11 (H): C 175.013 175.013 174.794 0.219 RESID 11 (H): CA 55.041 55.041 56.571 -1.530 RESID 11 (H): CB 27.391 27.391 28.652 -1.261 RESID 11 (H): H 8.500 8.500 8.958 -0.458 RESID 12 (E): N 121.398 121.398 122.254 -0.856 RESID 12 (E): HA 4.326 4.326 4.222 0.104 RESID 12 (E): C 176.808 176.808 178.280 -1.472 RESID 12 (E): CA 56.517 56.517 58.175 -1.658 RESID 12 (E): CB 28.289 28.289 29.622 -1.333 RESID 12 (E): H 8.456 8.456 8.138 0.318 RESID 13 (A): N 124.231 124.231 122.520 1.711 RESID 13 (A): HA 4.309 4.309 4.365 -0.056 RESID 13 (A): C 178.197 178.197 179.687 -1.490 RESID 13 (A): CA 53.511 53.511 54.074 -0.563 RESID 13 (A): CB 17.174 17.174 18.065 -0.891 RESID 13 (A): H 8.444 8.444 8.456 -0.012 RESID 14 (K): N 120.159 120.159 119.268 0.891 RESID 14 (K): HA 4.257 4.257 4.144 0.113 RESID 14 (K): C 176.757 176.757 177.752 -0.995 RESID 14 (K): CA 56.461 56.461 57.560 -1.099 RESID 14 (K): CB 31.191 31.191 31.606 -0.415 RESID 14 (K): H 8.136 8.136 8.041 0.095 RESID 15 (F): N 118.588 118.588 118.021 0.567 RESID 15 (F): HA 4.527 4.527 4.344 0.183 RESID 15 (F): C 175.635 175.635 176.617 -0.982 RESID 15 (F): CA 57.992 57.992 60.801 -2.809 RESID 15 (F): CB 37.908 37.908 38.993 -1.085 RESID 15 (F): H 7.998 7.998 7.684 0.314 RESID 16 (A): N 122.847 122.847 118.821 4.026 RESID 16 (A): HA 4.317 4.317 4.414 -0.097 RESID 16 (A): C 177.641 177.641 176.881 0.760 RESID 16 (A): CA 52.317 52.317 52.809 -0.491 RESID 16 (A): CB 17.378 17.378 19.126 -1.748 RESID 16 (A): H 8.172 8.172 7.709 0.463 RESID 17 (H): N 115.904 115.904 116.944 -1.040 RESID 17 (H): HA 4.839 4.839 4.720 0.119 RESID 17 (H): CA 54.594 54.594 56.919 -2.325 RESID 17 (H): CB 27.532 27.532 33.121 -5.589 RESID 17 (H): H 8.218 8.218 8.079 0.139 RESID 18 (D): N 121.432 121.432 121.581 -0.149 RESID 18 (D): HA 4.758 4.758 4.853 -0.095 RESID 18 (D): CA 53.004 53.004 54.337 -1.333 RESID 18 (D): CB 39.571 39.571 42.353 -2.782 RESID 18 (D): H 8.103 8.103 8.437 -0.334 RESID 19 (A): N 126.628 126.628 128.446 -1.818 RESID 19 (A): HA 4.303 4.303 4.048 0.255 RESID 19 (A): CA 53.177 53.177 54.958 -1.780 RESID 19 (A): CB 17.231 17.231 18.954 -1.723 RESID 19 (A): H 8.588 8.588 8.660 -0.072 RESID 20 (E): N 119.826 119.826 118.358 1.468 RESID 20 (E): HA 4.314 4.314 4.140 0.174 RESID 20 (E): CA 57.403 57.403 58.894 -1.491 RESID 20 (E): CB 27.780 27.780 29.474 -1.694 RESID 20 (E): H 8.391 8.391 8.697 -0.306 RESID 21 (L): N 122.268 122.268 118.508 3.760 RESID 21 (L): HA 4.179 4.179 4.096 0.083 RESID 21 (L): CA 56.531 56.531 56.870 -0.340 RESID 21 (L): CB 40.255 40.255 41.109 -0.854 RESID 21 (L): H 8.134 8.134 7.316 0.818 RESID 22 (N): N 118.005 118.005 118.917 -0.912 RESID 22 (N): HA 4.665 4.665 4.595 0.070 RESID 22 (N): CA 55.493 55.493 56.541 -1.048 RESID 22 (N): CB 37.084 37.084 38.374 -1.290 RESID 22 (N): H 8.456 8.456 7.395 1.061 RESID 23 (F): N 121.379 121.379 119.342 2.037 RESID 23 (F): HA 4.509 4.509 4.223 0.286 RESID 23 (F): CA 59.496 59.496 62.084 -2.588 RESID 23 (F): CB 37.380 37.380 38.985 -1.605 RESID 23 (F): H 8.453 8.453 8.464 -0.011 RESID 24 (K): N 120.674 120.674 119.634 1.040 RESID 24 (K): HA 4.191 4.191 4.058 0.133 RESID 24 (K): C 179.309 179.309 177.808 1.501 RESID 24 (K): CA 58.132 58.132 58.805 -0.673 RESID 24 (K): CB 31.828 31.828 32.127 -0.298 RESID 24 (K): H 8.504 8.504 7.892 0.612 RESID 25 (A): N 123.584 123.584 120.961 2.623 RESID 25 (A): HA 4.146 4.146 4.197 -0.051 RESID 25 (A): C 178.243 178.243 180.053 -1.810 RESID 25 (A): CA 53.760 53.760 54.704 -0.944 RESID 25 (A): CB 16.827 16.827 18.765 -1.938 RESID 25 (A): H 8.841 8.841 8.204 0.637 RESID 26 (E): N 122.239 122.239 120.228 2.011 RESID 26 (E): HA 4.083 4.083 3.988 0.095 RESID 26 (E): C 177.265 177.265 178.466 -1.201 RESID 26 (E): CA 57.850 57.850 59.287 -1.437 RESID 26 (E): CB 28.891 28.891 29.471 -0.580 RESID 26 (E): H 8.482 8.482 8.253 0.229 RESID 27 (A): N 122.124 122.124 120.036 2.088 RESID 27 (A): HA 4.352 4.352 4.329 0.023 RESID 27 (A): C 180.552 180.552 179.080 1.472 RESID 27 (A): CA 53.519 53.519 53.405 0.114 RESID 27 (A): CB 16.410 16.410 18.414 -2.004 RESID 27 (A): H 8.043 8.043 7.594 0.449 RESID 28 (R): N 120.375 120.375 118.357 2.018 RESID 28 (R): HA 4.441 4.441 4.251 0.190 RESID 28 (R): C 176.309 176.309 177.927 -1.618 RESID 28 (R): CA 55.369 55.369 57.156 -1.787 RESID 28 (R): CB 28.480 28.480 30.013 -1.533 RESID 28 (R): H 8.101 8.101 7.851 0.250 RESID 29 (R): N 122.734 122.734 119.141 3.593 RESID 29 (R): HA 3.743 3.743 3.993 -0.250 RESID 29 (R): CA 58.672 58.672 60.187 -1.515 RESID 29 (R): CB 29.051 29.051 29.901 -0.850 RESID 29 (R): H 8.901 8.901 7.955 0.946 RESID 30 (N): N 119.961 119.961 113.946 6.015 RESID 30 (N): HA 4.634 4.634 4.675 -0.041 RESID 30 (N): C 175.888 175.888 177.193 -1.305 RESID 30 (N): CA 55.147 55.147 54.578 0.569 RESID 30 (N): CB 35.418 35.418 38.965 -3.547 RESID 30 (N): H 8.429 8.429 8.243 0.186 RESID 31 (R): N 123.400 123.400 122.658 0.742 RESID 31 (R): HA 4.282 4.282 4.149 0.133 RESID 31 (R): C 177.804 177.804 178.443 -0.639 RESID 31 (R): CA 58.132 58.132 58.964 -0.832 RESID 31 (R): CB 27.636 27.636 29.797 -2.161 RESID 31 (R): H 8.052 8.052 8.106 -0.054 RESID 32 (L): N 119.872 119.872 115.726 4.146 RESID 32 (L): HA 4.318 4.318 4.618 -0.300 RESID 32 (L): C 180.602 180.602 178.061 2.541 RESID 32 (L): CA 56.471 56.471 56.216 0.255 RESID 32 (L): CB 40.558 40.558 41.482 -0.924 RESID 32 (L): H 8.752 8.752 7.523 1.229 RESID 33 (L): N 124.468 124.468 121.224 3.244 RESID 33 (L): HA 4.301 4.301 4.364 -0.063 RESID 33 (L): C 177.992 177.992 178.505 -0.513 RESID 33 (L): CA 56.482 56.482 57.164 -0.682 RESID 33 (L): CB 41.626 41.626 41.751 -0.125 RESID 33 (L): H 9.273 9.273 7.985 1.288 RESID 34 (G): N 109.045 109.045 106.627 2.418 RESID 34 (G): C 174.530 174.530 175.897 -1.367 RESID 34 (G): CA 45.447 45.447 47.338 -1.891 RESID 34 (G): H 8.907 8.907 7.978 0.929 RESID 35 (E): N 123.414 123.414 120.921 2.493 RESID 35 (E): HA 4.177 4.177 4.188 -0.011 RESID 35 (E): C 178.866 178.866 178.848 0.018 RESID 35 (E): CA 59.564 59.564 58.389 1.175 RESID 35 (E): CB 27.692 27.692 29.621 -1.929 RESID 35 (E): H 8.935 8.935 8.335 0.600 RESID 36 (W): N 124.774 124.774 121.969 2.805 RESID 36 (W): HA 4.604 4.604 4.339 0.265 RESID 36 (W): C 177.618 177.618 177.696 -0.078 RESID 36 (W): CA 58.867 58.867 60.153 -1.286 RESID 36 (W): CB 26.021 26.021 29.297 -3.276 RESID 36 (W): H 8.531 8.531 7.439 1.092 RESID 37 (A): N 123.777 123.777 121.361 2.416 RESID 37 (A): HA 3.403 3.403 3.177 0.226 RESID 37 (A): C 177.427 177.427 179.079 -1.652 RESID 37 (A): CA 53.148 53.148 54.446 -1.298 RESID 37 (A): CB 18.440 18.440 17.769 0.671 RESID 37 (A): H 9.141 9.141 7.692 1.449 RESID 38 (A): N 119.259 119.259 121.467 -2.208 RESID 38 (A): HA 3.523 3.523 3.466 0.057 RESID 38 (A): C 178.670 178.670 179.367 -0.697 RESID 38 (A): CA 53.882 53.882 55.325 -1.443 RESID 38 (A): CB 17.083 17.083 18.114 -1.031 RESID 38 (A): H 8.788 8.788 8.630 0.158 RESID 39 (G): N 104.011 104.011 106.508 -2.497 RESID 39 (G): C 177.232 177.232 176.145 1.087 RESID 39 (G): CA 45.519 45.519 46.961 -1.442 RESID 39 (G): H 7.756 7.756 7.962 -0.206 RESID 40 (L): N 125.340 125.340 122.065 3.275 RESID 40 (L): HA 4.111 4.111 3.961 0.150 RESID 40 (L): C 178.203 178.203 178.910 -0.707 RESID 40 (L): CA 56.123 56.123 57.312 -1.189 RESID 40 (L): CB 40.764 40.764 41.326 -0.562 RESID 40 (L): H 7.511 7.511 7.233 0.278 RESID 41 (L): N 117.234 117.234 116.836 0.398 RESID 41 (L): HA 4.139 4.139 3.934 0.205 RESID 41 (L): C 176.119 176.119 177.923 -1.804 RESID 41 (L): CA 53.213 53.213 56.852 -3.639 RESID 41 (L): CB 41.092 41.092 42.132 -1.040 RESID 41 (L): H 7.692 7.692 8.282 -0.590 RESID 42 (G): N 109.595 109.595 104.978 4.617 RESID 42 (G): C 173.775 173.775 174.140 -0.365 RESID 42 (G): CA 44.409 44.409 44.614 -0.205 RESID 42 (G): H 7.896 7.896 7.775 0.121 RESID 43 (K): N 119.965 119.965 121.731 -1.766 RESID 43 (K): HA 4.737 4.737 4.399 0.338 RESID 43 (K): C 175.246 175.246 175.356 -0.110 RESID 43 (K): CA 54.189 54.189 55.784 -1.595 RESID 43 (K): CB 33.208 33.208 33.754 -0.546 RESID 43 (K): H 8.104 8.104 8.013 0.091 RESID 44 (T): N 114.199 114.199 114.664 -0.465 RESID 44 (T): HA 4.773 4.773 4.582 0.191 RESID 44 (T): C 174.392 174.392 174.999 -0.607 RESID 44 (T): CA 58.348 58.348 60.382 -2.034 RESID 44 (T): CB 70.921 70.921 71.560 -0.639 RESID 44 (T): H 8.958 8.958 8.146 0.812 RESID 45 (G): N 109.657 109.657 111.091 -1.434 RESID 45 (G): C 175.330 175.330 175.223 0.107 RESID 45 (G): CA 45.315 45.315 45.754 -0.439 RESID 45 (G): H 8.885 8.885 8.432 0.453 RESID 46 (D): N 128.403 128.403 124.903 3.500 RESID 46 (D): HA 4.561 4.561 4.509 0.052 RESID 46 (D): C 177.343 177.343 177.797 -0.454 RESID 46 (D): CA 55.829 55.829 56.842 -1.013 RESID 46 (D): CB 39.039 39.039 40.662 -1.623 RESID 46 (D): H 9.318 9.318 8.705 0.613 RESID 47 (D): N 121.367 121.367 120.034 1.333 RESID 47 (D): HA 4.668 4.668 4.393 0.275 RESID 47 (D): CA 55.545 55.545 57.368 -1.823 RESID 47 (D): CB 39.415 39.415 39.984 -0.569 RESID 47 (D): H 8.521 8.521 7.873 0.648 RESID 48 (A): N 123.210 123.210 122.009 1.201 RESID 48 (A): HA 3.940 3.940 4.066 -0.126 RESID 48 (A): CA 53.331 53.331 54.892 -1.561 RESID 48 (A): CB 16.036 16.036 18.671 -2.635 RESID 48 (A): H 7.262 7.262 7.543 -0.281 RESID 49 (R): N 120.088 120.088 119.608 0.480 RESID 49 (R): HA 4.126 4.126 4.020 0.106 RESID 49 (R): CA 57.876 57.876 59.262 -1.386 RESID 49 (R): CB 28.774 28.774 30.416 -1.642 RESID 49 (R): H 7.805 7.805 8.163 -0.358 RESID 50 (A): N 121.061 121.061 119.816 1.245 RESID 50 (A): HA 4.218 4.218 4.136 0.082 RESID 50 (A): CA 53.399 53.399 54.761 -1.362 RESID 50 (A): CB 16.672 16.672 18.333 -1.661 RESID 50 (A): H 8.387 8.387 8.223 0.164 RESID 51 (Y): N 119.264 119.264 120.931 -1.667 RESID 51 (Y): HA 4.231 4.231 4.088 0.143 RESID 51 (Y): C 178.335 178.335 177.292 1.043 RESID 51 (Y): CA 60.493 60.493 61.033 -0.540 RESID 51 (Y): CB 37.094 37.094 38.389 -1.295 RESID 51 (Y): H 8.095 8.095 8.056 0.039 RESID 52 (A): N 124.002 124.002 119.770 4.232 RESID 52 (A): HA 3.899 3.899 4.110 -0.211 RESID 52 (A): C 178.352 178.352 178.335 0.017 RESID 52 (A): CA 54.394 54.394 53.243 1.151 RESID 52 (A): CB 16.369 16.369 18.306 -1.937 RESID 52 (A): H 8.651 8.651 7.904 0.747 RESID 53 (L): N 116.593 116.593 117.096 -0.503 RESID 53 (L): HA 4.301 4.301 4.359 -0.058 RESID 53 (L): C 177.452 177.452 177.522 -0.070 RESID 53 (L): CA 55.412 55.412 55.675 -0.263 RESID 53 (L): CB 40.510 40.510 41.817 -1.307 RESID 53 (L): H 7.664 7.664 7.679 -0.015 RESID 54 (T): N 110.998 110.998 114.657 -3.659 RESID 54 (T): HA 4.401 4.401 4.491 -0.090 RESID 54 (T): CA 61.997 61.997 62.121 -0.124 RESID 54 (T): CB 67.988 67.988 68.743 -0.755 RESID 54 (T): H 7.962 7.962 7.463 0.499 RESID 55 (V): N 123.907 123.907 123.312 0.595 RESID 55 (V): HA 3.869 3.869 4.354 -0.485 RESID 55 (V): CA 62.373 62.373 62.019 0.354 RESID 55 (V): CB 29.037 29.037 33.057 -4.020 RESID 55 (V): H 7.217 7.217 7.915 -0.698 RESID 56 (V): N 119.176 119.176 128.731 -9.555 RESID 56 (V): HA 4.300 4.300 4.550 -0.250 RESID 56 (V): CA 55.363 55.363 62.567 -7.204 RESID 56 (V): CB 32.466 32.466 32.859 -0.393 RESID 56 (V): H 7.474 7.474 8.296 -0.822 RESID 57 (T): N 114.951 114.951 123.959 -9.008 RESID 57 (T): HA 4.509 4.509 4.556 -0.047 RESID 57 (T): CA 60.698 60.698 61.758 -1.060 RESID 57 (T): CB 68.177 68.177 68.701 -0.524 RESID 57 (T): H 7.992 7.992 8.678 -0.686 RESID 58 (S): N 119.820 119.820 116.614 3.206 RESID 58 (S): HA 4.554 4.554 4.122 0.432 RESID 58 (S): CA 57.409 57.409 60.304 -2.895 RESID 58 (S): CB 62.399 62.399 63.365 -0.966 RESID 58 (S): H 8.473 8.473 8.160 0.313 RESID 59 (D): N 122.199 122.199 117.613 4.586 RESID 59 (D): HA 4.762 4.762 4.763 -0.001 RESID 59 (D): C 175.459 175.459 175.247 0.212 RESID 59 (D): CA 52.469 52.469 52.290 0.179 RESID 59 (D): CB 39.455 39.455 42.324 -2.869 RESID 59 (D): H 8.285 8.285 8.234 0.051 RESID 60 (F): HA 4.182 4.182 4.412 -0.230 RESID 60 (F): CA 59.253 59.253 59.611 -0.358 RESID 60 (F): CB 35.163 35.163 39.090 -3.926 RESID 63 (P): HA 4.606 4.606 4.584 0.022 RESID 63 (P): CA 55.716 55.716 63.136 -7.420 RESID 63 (P): CB 30.732 30.732 30.525 0.207 RESID 64 (G): N 110.382 110.382 110.437 -0.055 RESID 64 (G): CA 44.280 44.280 45.599 -1.319 RESID 64 (G): H 8.706 8.706 7.875 0.831 RESID 65 (D): N 121.977 121.977 121.669 0.308 RESID 65 (D): HA 4.663 4.663 4.492 0.171 RESID 65 (D): CA 55.765 55.765 56.134 -0.369 RESID 65 (D): CB 39.579 39.579 41.659 -2.080 RESID 65 (D): H 8.661 8.661 8.264 0.397 RESID 66 (E): N 120.065 120.065 116.828 3.237 RESID 66 (E): HA 4.437 4.437 3.835 0.602 RESID 66 (E): CA 57.520 57.520 57.772 -0.252 RESID 66 (E): CB 27.598 27.598 28.209 -0.611 RESID 66 (E): H 8.643 8.643 8.698 -0.055 RESID 67 (D): N 120.033 120.033 119.490 0.543 RESID 67 (D): HA 4.609 4.609 4.291 0.318 RESID 67 (D): CA 55.601 55.601 56.891 -1.290 RESID 67 (D): CB 39.106 39.106 40.339 -1.233 RESID 67 (D): H 8.272 8.272 8.432 -0.160 RESID 68 (V): N 123.206 123.206 118.865 4.341 RESID 68 (V): HA 3.817 3.817 3.513 0.304 RESID 68 (V): CA 65.715 65.715 66.047 -0.332 RESID 68 (V): CB 30.705 30.705 31.588 -0.883 RESID 68 (V): H 8.045 8.045 7.959 0.086 RESID 69 (F): N 120.600 120.600 120.300 0.300 RESID 69 (F): HA 4.158 4.158 4.071 0.087 RESID 69 (F): CA 61.013 61.013 61.134 -0.121 RESID 69 (F): CB 37.455 37.455 38.926 -1.471 RESID 69 (F): H 8.488 8.488 7.389 1.099 RESID 70 (R): N 117.820 117.820 119.738 -1.918 RESID 70 (R): HA 3.755 3.755 4.069 -0.314 RESID 70 (R): C 178.813 178.813 177.381 1.432 RESID 70 (R): CA 58.184 58.184 58.314 -0.130 RESID 70 (R): CB 28.899 28.899 29.801 -0.902 RESID 70 (R): H 8.611 8.611 8.441 0.170 RESID 71 (K): N 121.726 121.726 117.891 3.835 RESID 71 (K): HA 4.253 4.253 4.264 -0.011 RESID 71 (K): C 177.020 177.020 177.718 -0.698 RESID 71 (K): CA 58.490 58.490 57.033 1.457 RESID 71 (K): CB 31.216 31.216 32.770 -1.554 RESID 71 (K): H 7.686 7.686 7.647 0.039 RESID 72 (L): N 119.355 119.355 122.581 -3.226 RESID 72 (L): HA 4.051 4.051 4.020 0.031 RESID 72 (L): C 177.378 177.378 178.003 -0.625 RESID 72 (L): CA 56.317 56.317 58.069 -1.752 RESID 72 (L): CB 41.148 41.148 41.291 -0.143 RESID 72 (L): H 8.215 8.215 8.603 -0.388 RESID 73 (A): N 121.106 121.106 118.554 2.552 RESID 73 (A): HA 3.767 3.767 3.902 -0.135 RESID 73 (A): C 179.644 179.644 178.259 1.385 RESID 73 (A): CA 53.263 53.263 53.691 -0.428 RESID 73 (A): CB 15.930 15.930 17.434 -1.504 RESID 73 (A): H 9.143 9.143 7.860 1.283 RESID 74 (A): N 119.383 119.383 121.724 -2.341 RESID 74 (A): HA 4.384 4.384 4.126 0.258 RESID 74 (A): C 179.752 179.752 179.887 -0.135 RESID 74 (A): CA 53.524 53.524 54.194 -0.670 RESID 74 (A): CB 17.094 17.094 18.812 -1.718 RESID 74 (A): H 7.403 7.403 7.402 0.001 RESID 75 (D): N 120.226 120.226 120.710 -0.484 RESID 75 (D): HA 4.523 4.523 4.352 0.171 RESID 75 (D): C 177.704 177.704 177.611 0.093 RESID 75 (D): CA 55.312 55.312 57.325 -2.013 RESID 75 (D): CB 38.326 38.326 41.096 -2.770 RESID 75 (D): H 8.536 8.536 8.107 0.429 RESID 76 (L): N 115.468 115.468 117.185 -1.717 RESID 76 (L): HA 4.392 4.392 4.444 -0.052 RESID 76 (L): C 174.790 174.790 175.461 -0.671 RESID 76 (L): CA 52.624 52.624 53.221 -0.597 RESID 76 (L): CB 39.594 39.594 42.594 -3.000 RESID 76 (L): H 8.612 8.612 8.012 0.600 RESID 77 (E): N 124.725 124.725 121.816 2.909 RESID 77 (E): HA 4.343 4.343 3.999 0.344 RESID 77 (E): C 176.953 176.953 177.313 -0.360 RESID 77 (E): CA 57.345 57.345 58.302 -0.957 RESID 77 (E): CB 27.555 27.555 29.531 -1.976 RESID 77 (E): H 7.158 7.158 7.312 -0.154 RESID 78 (G): N 118.105 118.105 114.305 3.800 RESID 78 (G): C 173.075 173.075 174.753 -1.678 RESID 78 (G): CA 44.269 44.269 45.330 -1.060 RESID 78 (G): H 9.392 9.392 8.762 0.630 RESID 79 (K): N 120.237 120.237 119.038 1.199 RESID 79 (K): HA 4.663 4.663 4.531 0.132 RESID 79 (K): C 175.050 175.050 174.770 0.280 RESID 79 (K): CA 54.683 54.683 55.715 -1.032 RESID 79 (K): CB 33.435 33.435 33.520 -0.085 RESID 79 (K): H 8.809 8.809 8.178 0.631 RESID 80 (A): N 121.135 121.135 120.780 0.355 RESID 80 (A): HA 4.893 4.893 4.706 0.187 RESID 80 (A): C 174.051 174.051 174.370 -0.319 RESID 80 (A): CA 50.289 50.289 51.447 -1.158 RESID 80 (A): CB 20.483 20.483 21.109 -0.626 RESID 80 (A): H 8.169 8.169 7.583 0.586 RESID 81 (D): N 121.569 121.569 117.936 3.633 RESID 81 (D): HA 4.898 4.898 5.027 -0.129 RESID 81 (D): CA 50.397 50.397 53.418 -3.021 RESID 81 (D): CB 40.401 40.401 44.008 -3.607 RESID 81 (D): H 8.330 8.330 8.359 -0.029 RESID 82 (E): N 119.843 119.843 121.282 -1.439 RESID 82 (E): HA 4.185 4.185 4.244 -0.059 RESID 82 (E): C 177.350 177.350 178.565 -1.215 RESID 82 (E): CA 59.676 59.676 60.617 -0.941 RESID 82 (E): CB 27.893 27.893 29.826 -1.933 RESID 82 (E): H 8.923 8.923 8.883 0.040 RESID 83 (E): N 119.348 119.348 118.585 0.763 RESID 83 (E): HA 4.177 4.177 4.173 0.004 RESID 83 (E): C 178.794 178.794 178.727 0.067 RESID 83 (E): CA 59.082 59.082 59.575 -0.493 RESID 83 (E): CB 28.879 28.879 28.749 0.130 RESID 83 (E): H 8.832 8.832 8.709 0.123 RESID 84 (T): N 119.892 119.892 116.730 3.162 RESID 84 (T): HA 4.140 4.140 4.047 0.093 RESID 84 (T): C 176.165 176.165 176.891 -0.726 RESID 84 (T): CA 65.721 65.721 66.227 -0.506 RESID 84 (T): CB 66.751 66.751 68.489 -1.738 RESID 84 (T): H 8.576 8.576 8.095 0.481 RESID 85 (I): N 123.655 123.655 121.512 2.143 RESID 85 (I): HA 3.819 3.819 3.860 -0.041 RESID 85 (I): C 174.809 174.809 177.582 -2.773 RESID 85 (I): CA 64.891 64.891 65.832 -0.941 RESID 85 (I): CB 37.797 37.797 38.055 -0.258 RESID 85 (I): H 8.572 8.572 8.899 -0.327 RESID 86 (R): N 119.670 119.670 120.268 -0.598 RESID 86 (R): HA 4.186 4.186 4.374 -0.188 RESID 86 (R): CA 58.766 58.766 59.335 -0.569 RESID 86 (R): CB 28.165 28.165 29.300 -1.135 RESID 86 (R): H 9.092 9.092 8.060 1.032 RESID 87 (A): N 121.431 121.431 122.716 -1.285 RESID 87 (A): HA 4.307 4.307 4.020 0.287 RESID 87 (A): CA 53.558 53.558 54.961 -1.403 RESID 87 (A): CB 16.382 16.382 18.108 -1.726 RESID 87 (A): H 8.242 8.242 8.555 -0.313 RESID 88 (K): N 122.742 122.742 119.251 3.491 RESID 88 (K): HA 4.011 4.011 4.061 -0.050 RESID 88 (K): CA 55.172 55.172 59.449 -4.277 RESID 88 (K): CB 29.078 29.078 31.898 -2.820 RESID 88 (K): H 8.182 8.182 8.142 0.040 RESID 89 (M): N 118.686 118.686 117.662 1.024 RESID 89 (M): HA 3.854 3.854 4.231 -0.377 RESID 89 (M): CA 59.175 59.175 58.776 0.398 RESID 89 (M): CB 31.697 31.697 32.520 -0.824 RESID 89 (M): H 8.504 8.504 7.736 0.768 RESID 90 (V): N 120.987 120.987 121.382 -0.395 RESID 90 (V): HA 3.853 3.853 3.715 0.138 RESID 90 (V): C 178.017 178.017 178.086 -0.069 RESID 90 (V): CA 64.868 64.868 67.031 -2.163 RESID 90 (V): CB 31.054 31.054 31.566 -0.511 RESID 90 (V): H 7.573 7.573 7.570 0.003 RESID 91 (E): N 124.236 124.236 121.387 2.849 RESID 91 (E): HA 3.802 3.802 4.027 -0.225 RESID 91 (E): C 177.612 177.612 179.242 -1.630 RESID 91 (E): CA 58.414 58.414 59.378 -0.964 RESID 91 (E): CB 30.606 30.606 29.117 1.489 RESID 91 (E): H 8.494 8.494 8.538 -0.044 RESID 92 (L): N 114.818 114.818 119.584 -4.766 RESID 92 (L): HA 4.336 4.336 4.264 0.072 RESID 92 (L): C 177.928 177.928 178.136 -0.208 RESID 92 (L): CA 56.351 56.351 55.447 0.904 RESID 92 (L): CB 39.780 39.780 41.049 -1.269 RESID 92 (L): H 8.833 8.833 7.427 1.406 RESID 93 (R): N 123.398 123.398 120.933 2.465 RESID 93 (R): HA 3.997 3.997 3.813 0.184 RESID 93 (R): C 176.350 176.350 177.568 -1.218 RESID 93 (R): CA 58.848 58.848 59.560 -0.712 RESID 93 (R): CB 28.592 28.592 30.131 -1.540 RESID 93 (R): H 7.746 7.746 7.968 -0.222 RESID 94 (A): N 122.480 122.480 119.403 3.077 RESID 94 (A): HA 4.261 4.261 4.071 0.190 RESID 94 (A): C 179.805 179.805 179.619 0.186 RESID 94 (A): CA 54.529 54.529 54.634 -0.105 RESID 94 (A): CB 16.423 16.423 18.270 -1.847 RESID 94 (A): H 7.322 7.322 7.754 -0.432 RESID 95 (T): N 116.936 116.936 116.470 0.466 RESID 95 (T): HA 4.045 4.045 3.846 0.199 RESID 95 (T): C 175.007 175.007 176.404 -1.397 RESID 95 (T): CA 64.868 64.868 66.384 -1.516 RESID 95 (T): CB 67.633 67.633 68.527 -0.894 RESID 95 (T): H 8.275 8.275 8.235 0.040 RESID 96 (A): N 123.969 123.969 123.094 0.875 RESID 96 (A): HA 3.904 3.904 3.947 -0.043 RESID 96 (A): C 178.184 178.184 178.937 -0.753 RESID 96 (A): CA 54.098 54.098 54.916 -0.818 RESID 96 (A): CB 18.118 18.118 18.253 -0.135 RESID 96 (A): H 8.688 8.688 7.889 0.799 RESID 97 (R): N 117.393 117.393 118.224 -0.831 RESID 97 (R): HA 3.857 3.857 3.891 -0.034 RESID 97 (R): C 176.770 176.770 178.374 -1.604 RESID 97 (R): CA 58.669 58.669 59.226 -0.557 RESID 97 (R): CB 28.932 28.932 30.199 -1.267 RESID 97 (R): H 8.073 8.073 8.025 0.048 RESID 98 (E): N 118.029 118.029 119.552 -1.523 RESID 98 (E): HA 4.180 4.180 3.904 0.276 RESID 98 (E): C 178.865 178.865 179.116 -0.251 RESID 98 (E): CA 57.867 57.867 59.411 -1.544 RESID 98 (E): CB 27.704 27.704 28.792 -1.088 RESID 98 (E): H 7.896 7.896 8.296 -0.400 RESID 99 (Q): N 119.735 119.735 118.182 1.553 RESID 99 (Q): HA 4.185 4.185 4.021 0.164 RESID 99 (Q): C 178.146 178.146 178.461 -0.315 RESID 99 (Q): CA 57.748 57.748 58.692 -0.944 RESID 99 (Q): CB 27.529 27.529 28.476 -0.947 RESID 99 (Q): H 8.320 8.320 8.020 0.300 RESID 100 (I): N 119.676 119.676 117.517 2.159 RESID 100 (I): HA 3.993 3.993 4.021 -0.028 RESID 100 (I): C 178.315 178.315 178.708 -0.393 RESID 100 (I): CA 60.935 60.935 62.673 -1.738 RESID 100 (I): CB 34.935 34.935 37.682 -2.747 RESID 100 (I): H 8.398 8.398 7.635 0.763 RESID 101 (I): N 120.600 120.600 117.258 3.342 RESID 101 (I): HA 4.027 4.027 3.754 0.273 RESID 101 (I): C 177.006 177.006 177.289 -0.283 RESID 101 (I): CA 62.382 62.382 63.583 -1.201 RESID 101 (I): CB 36.195 36.195 37.358 -1.163 RESID 101 (I): H 8.350 8.350 7.428 0.922 RESID 102 (S): N 116.172 116.172 113.105 3.067 RESID 102 (S): HA 4.589 4.589 4.512 0.077 RESID 102 (S): C 173.845 173.845 175.002 -1.157 RESID 102 (S): CA 58.735 58.735 57.440 1.295 RESID 102 (S): CB 62.254 62.254 63.296 -1.042 RESID 102 (S): H 7.896 7.896 7.693 0.203 RESID 103 (E): N 122.642 122.642 119.523 3.119 RESID 103 (E): HA 4.473 4.473 4.493 -0.020 RESID 103 (E): C 175.095 175.095 176.548 -1.453 RESID 103 (E): CA 55.006 55.006 56.039 -1.033 RESID 103 (E): CB 28.770 28.770 30.473 -1.703 RESID 103 (E): H 7.780 7.780 7.785 -0.005 N HA C CA CB H RESID 7 (R): 1.367 -0.043 0.393 -0.077 -0.739 -0.208 RESID 8 (E): 1.090 -0.123 0.678 1.167 -2.872 0.696 RESID 9 (R): 2.343 0.018 0.770 -0.055 -1.602 0.678 RESID 10 (A): 1.952 -0.272 0.867 0.552 -2.294 -0.163 RESID 11 (H): 2.204 0.269 0.219 -1.530 -1.261 -0.458 RESID 12 (E): -0.856 0.104 -1.472 -1.658 -1.333 0.318 RESID 13 (A): 1.711 -0.056 -1.490 -0.563 -0.891 -0.012 RESID 14 (K): 0.891 0.113 -0.995 -1.099 -0.415 0.095 RESID 15 (F): 0.567 0.183 -0.982 -2.809 -1.085 0.314 RESID 16 (A): 4.026 -0.097 0.760 -0.491 -1.748 0.463 RESID 17 (H): -1.040 0.119 ----- -2.325 -5.589 0.139 RESID 18 (D): -0.149 -0.095 ----- -1.333 -2.782 -0.334 RESID 19 (A): -1.818 0.255 ----- -1.780 -1.723 -0.072 RESID 20 (E): 1.468 0.174 ----- -1.491 -1.694 -0.306 RESID 21 (L): 3.760 0.083 ----- -0.340 -0.854 0.818 RESID 22 (N): -0.912 0.070 ----- -1.048 -1.290 1.061 RESID 23 (F): 2.037 0.286 ----- -2.588 -1.605 -0.011 RESID 24 (K): 1.040 0.133 1.501 -0.673 -0.298 0.612 RESID 25 (A): 2.623 -0.051 -1.810 -0.944 -1.938 0.637 RESID 26 (E): 2.011 0.095 -1.201 -1.437 -0.580 0.229 RESID 27 (A): 2.088 0.023 1.472 0.114 -2.004 0.449 RESID 28 (R): 2.018 0.190 -1.618 -1.787 -1.533 0.250 RESID 29 (R): 3.593 -0.250 ----- -1.515 -0.850 0.946 RESID 30 (N): 6.015 -0.041 -1.305 0.569 -3.547 0.186 RESID 31 (R): 0.742 0.133 -0.639 -0.832 -2.161 -0.054 RESID 32 (L): 4.146 -0.300 2.541 0.255 -0.924 1.229 RESID 33 (L): 3.244 -0.063 -0.513 -0.682 -0.125 1.288 RESID 34 (G): 2.418 ----- -1.367 -1.891 ----- 0.929 RESID 35 (E): 2.493 -0.011 0.018 1.175 -1.929 0.600 RESID 36 (W): 2.805 0.265 -0.078 -1.286 -3.276 1.092 RESID 37 (A): 2.416 0.226 -1.652 -1.298 0.671 1.449 RESID 38 (A): -2.208 0.057 -0.697 -1.443 -1.031 0.158 RESID 39 (G): -2.497 ----- 1.087 -1.442 ----- -0.206 RESID 40 (L): 3.275 0.150 -0.707 -1.189 -0.562 0.278 RESID 41 (L): 0.398 0.205 -1.804 -3.639 -1.040 -0.590 RESID 42 (G): 4.617 ----- -0.365 -0.205 ----- 0.121 RESID 43 (K): -1.766 0.338 -0.110 -1.595 -0.546 0.091 RESID 44 (T): -0.465 0.191 -0.607 -2.034 -0.639 0.812 RESID 45 (G): -1.434 ----- 0.107 -0.439 ----- 0.453 RESID 46 (D): 3.500 0.052 -0.454 -1.013 -1.623 0.613 RESID 47 (D): 1.333 0.275 ----- -1.823 -0.569 0.648 RESID 48 (A): 1.201 -0.126 ----- -1.561 -2.635 -0.281 RESID 49 (R): 0.480 0.106 ----- -1.386 -1.642 -0.358 RESID 50 (A): 1.245 0.082 ----- -1.362 -1.661 0.164 RESID 51 (Y): -1.667 0.143 1.043 -0.540 -1.295 0.039 RESID 52 (A): 4.232 -0.211 0.017 1.151 -1.937 0.747 RESID 53 (L): -0.503 -0.058 -0.070 -0.263 -1.307 -0.015 RESID 54 (T): -3.659 -0.090 ----- -0.124 -0.755 0.499 RESID 55 (V): 0.595 -0.485 ----- 0.354 -4.020 -0.698 RESID 56 (V): -9.555 -0.250 ----- -7.204 -0.393 -0.822 RESID 57 (T): -9.008 -0.047 ----- -1.060 -0.524 -0.686 RESID 58 (S): 3.206 0.432 ----- -2.895 -0.966 0.313 RESID 59 (D): 4.586 -0.001 0.212 0.179 -2.869 0.051 RESID 60 (F): ----- -0.230 ----- -0.358 -3.926 ----- RESID 63 (P): ----- 0.022 ----- -7.420 0.207 ----- RESID 64 (G): -0.055 ----- ----- -1.319 ----- 0.831 RESID 65 (D): 0.308 0.171 ----- -0.369 -2.080 0.397 RESID 66 (E): 3.237 0.602 ----- -0.252 -0.611 -0.055 RESID 67 (D): 0.543 0.318 ----- -1.290 -1.233 -0.160 RESID 68 (V): 4.341 0.304 ----- -0.332 -0.883 0.086 RESID 69 (F): 0.300 0.087 ----- -0.121 -1.471 1.099 RESID 70 (R): -1.918 -0.314 1.432 -0.130 -0.902 0.170 RESID 71 (K): 3.835 -0.011 -0.698 1.457 -1.554 0.039 RESID 72 (L): -3.226 0.031 -0.625 -1.752 -0.143 -0.388 RESID 73 (A): 2.552 -0.135 1.385 -0.428 -1.504 1.283 RESID 74 (A): -2.341 0.258 -0.135 -0.670 -1.718 0.001 RESID 75 (D): -0.484 0.171 0.093 -2.013 -2.770 0.429 RESID 76 (L): -1.717 -0.052 -0.671 -0.597 -3.000 0.600 RESID 77 (E): 2.909 0.344 -0.360 -0.957 -1.976 -0.154 RESID 78 (G): 3.800 ----- -1.678 -1.060 ----- 0.630 RESID 79 (K): 1.199 0.132 0.280 -1.032 -0.085 0.631 RESID 80 (A): 0.355 0.187 -0.319 -1.158 -0.626 0.586 RESID 81 (D): 3.633 -0.129 ----- -3.021 -3.607 -0.029 RESID 82 (E): -1.439 -0.059 -1.215 -0.941 -1.933 0.040 RESID 83 (E): 0.763 0.004 0.067 -0.493 0.130 0.123 RESID 84 (T): 3.162 0.093 -0.726 -0.506 -1.738 0.481 RESID 85 (I): 2.143 -0.041 -2.773 -0.941 -0.258 -0.327 RESID 86 (R): -0.598 -0.188 ----- -0.569 -1.135 1.032 RESID 87 (A): -1.285 0.287 ----- -1.403 -1.726 -0.313 RESID 88 (K): 3.491 -0.050 ----- -4.277 -2.820 0.040 RESID 89 (M): 1.024 -0.377 ----- 0.398 -0.824 0.768 RESID 90 (V): -0.395 0.138 -0.069 -2.163 -0.511 0.003 RESID 91 (E): 2.849 -0.225 -1.630 -0.964 1.489 -0.044 RESID 92 (L): -4.766 0.072 -0.208 0.904 -1.269 1.406 RESID 93 (R): 2.465 0.184 -1.218 -0.712 -1.540 -0.222 RESID 94 (A): 3.077 0.190 0.186 -0.105 -1.847 -0.432 RESID 95 (T): 0.466 0.199 -1.397 -1.516 -0.894 0.040 RESID 96 (A): 0.875 -0.043 -0.753 -0.818 -0.135 0.799 RESID 97 (R): -0.831 -0.034 -1.604 -0.557 -1.267 0.048 RESID 98 (E): -1.523 0.276 -0.251 -1.544 -1.088 -0.400 RESID 99 (Q): 1.553 0.164 -0.315 -0.944 -0.947 0.300 RESID 100 (I): 2.159 -0.028 -0.393 -1.738 -2.747 0.763 RESID 101 (I): 3.342 0.273 -0.283 -1.201 -1.163 0.922 RESID 102 (S): 3.067 0.077 -1.157 1.295 -1.042 0.203 RESID 103 (E): 3.119 -0.020 -1.453 -1.033 -1.703 -0.005 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 94 Average Difference: -1.011 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 90 Average Difference: -0.053 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 65 Average Difference: 0.381 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 96 Average Difference: 1.040 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.834 ppm Count: 90 Average Difference: 1.459 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 94 Average Difference: -0.278 +/- 0.507 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 121.872 0.676 RESID 4 (F): HA 4.680 4.680 4.415 0.265 RESID 4 (F): CA 57.087 57.087 57.877 -0.789 RESID 4 (F): CB 38.126 38.126 40.161 -2.035 RESID 4 (F): H 8.328 8.328 8.297 0.031 RESID 7 (R): N 121.962 121.962 120.661 1.301 RESID 7 (R): HA 4.265 4.265 4.467 -0.202 RESID 7 (R): C 176.683 176.683 176.025 0.658 RESID 7 (R): CA 56.502 56.502 55.430 1.072 RESID 7 (R): CB 28.840 28.840 30.599 -1.759 RESID 7 (R): H 8.339 8.339 8.256 0.083 RESID 8 (E): N 121.095 121.095 122.035 -0.940 RESID 8 (E): HA 4.233 4.233 4.270 -0.037 RESID 8 (E): C 176.964 176.964 177.106 -0.142 RESID 8 (E): CA 57.517 57.517 56.302 1.215 RESID 8 (E): CB 27.744 27.744 30.361 -2.617 RESID 8 (E): H 8.384 8.384 8.457 -0.073 RESID 9 (R): N 121.320 121.320 120.511 0.809 RESID 9 (R): HA 4.310 4.310 4.174 0.136 RESID 9 (R): C 176.563 176.563 175.894 0.669 RESID 9 (R): CA 56.233 56.233 56.625 -0.392 RESID 9 (R): CB 28.977 28.977 30.657 -1.680 RESID 9 (R): H 8.291 8.291 8.456 -0.165 RESID 10 (A): N 123.900 123.900 121.633 2.267 RESID 10 (A): HA 4.333 4.333 4.444 -0.111 RESID 10 (A): C 178.129 178.129 176.547 1.582 RESID 10 (A): CA 52.348 52.348 51.904 0.444 RESID 10 (A): CB 17.396 17.396 19.716 -2.320 RESID 10 (A): H 8.225 8.225 8.219 0.006 RESID 11 (H): N 117.829 117.829 117.142 0.687 RESID 11 (H): HA 4.740 4.740 4.523 0.217 RESID 11 (H): C 175.013 175.013 175.114 -0.101 RESID 11 (H): CA 55.041 55.041 55.938 -0.897 RESID 11 (H): CB 27.391 27.391 29.671 -2.280 RESID 11 (H): H 8.500 8.500 8.345 0.155 RESID 12 (E): N 121.398 121.398 120.505 0.893 RESID 12 (E): HA 4.326 4.326 4.166 0.160 RESID 12 (E): C 176.808 176.808 177.418 -0.610 RESID 12 (E): CA 56.517 56.517 57.102 -0.585 RESID 12 (E): CB 28.289 28.289 29.346 -1.056 RESID 12 (E): H 8.456 8.456 8.460 -0.004 RESID 13 (A): N 124.231 124.231 130.242 -6.011 RESID 13 (A): HA 4.309 4.309 3.953 0.356 RESID 13 (A): C 178.197 178.197 179.273 -1.076 RESID 13 (A): CA 53.511 53.511 54.357 -0.846 RESID 13 (A): CB 17.174 17.174 17.462 -0.288 RESID 13 (A): H 8.444 8.444 8.921 -0.477 RESID 14 (K): N 120.159 120.159 118.924 1.235 RESID 14 (K): HA 4.257 4.257 4.068 0.189 RESID 14 (K): C 176.757 176.757 178.594 -1.837 RESID 14 (K): CA 56.461 56.461 58.801 -2.340 RESID 14 (K): CB 31.191 31.191 32.096 -0.905 RESID 14 (K): H 8.136 8.136 8.024 0.112 RESID 15 (F): N 118.588 118.588 118.192 0.396 RESID 15 (F): HA 4.527 4.527 4.291 0.236 RESID 15 (F): C 175.635 175.635 176.610 -0.975 RESID 15 (F): CA 57.992 57.992 60.436 -2.444 RESID 15 (F): CB 37.908 37.908 38.790 -0.882 RESID 15 (F): H 7.998 7.998 7.823 0.175 RESID 16 (A): N 122.847 122.847 119.618 3.229 RESID 16 (A): HA 4.317 4.317 4.228 0.089 RESID 16 (A): C 177.641 177.641 177.083 0.558 RESID 16 (A): CA 52.317 52.317 53.227 -0.910 RESID 16 (A): CB 17.378 17.378 19.538 -2.160 RESID 16 (A): H 8.172 8.172 7.774 0.398 RESID 17 (H): N 115.904 115.904 116.404 -0.500 RESID 17 (H): HA 4.839 4.839 4.653 0.186 RESID 17 (H): CA 54.594 54.594 55.841 -1.247 RESID 17 (H): CB 27.532 27.532 32.427 -4.895 RESID 17 (H): H 8.218 8.218 7.850 0.368 RESID 18 (D): N 121.432 121.432 118.414 3.018 RESID 18 (D): HA 4.758 4.758 4.434 0.324 RESID 18 (D): CA 53.004 53.004 55.228 -2.224 RESID 18 (D): CB 39.571 39.571 40.969 -1.398 RESID 18 (D): H 8.103 8.103 8.115 -0.012 RESID 19 (A): N 126.628 126.628 120.584 6.044 RESID 19 (A): HA 4.303 4.303 4.279 0.024 RESID 19 (A): CA 53.177 53.177 52.671 0.506 RESID 19 (A): CB 17.231 17.231 19.801 -2.570 RESID 19 (A): H 8.588 8.588 8.182 0.406 RESID 20 (E): N 119.826 119.826 119.877 -0.051 RESID 20 (E): HA 4.314 4.314 4.235 0.079 RESID 20 (E): CA 57.403 57.403 59.575 -2.172 RESID 20 (E): CB 27.780 27.780 29.169 -1.389 RESID 20 (E): H 8.391 8.391 8.725 -0.334 RESID 21 (L): N 122.268 122.268 118.040 4.228 RESID 21 (L): HA 4.179 4.179 4.313 -0.134 RESID 21 (L): CA 56.531 56.531 56.811 -0.280 RESID 21 (L): CB 40.255 40.255 41.956 -1.701 RESID 21 (L): H 8.134 8.134 8.045 0.089 RESID 22 (N): N 118.005 118.005 118.765 -0.760 RESID 22 (N): HA 4.665 4.665 3.966 0.699 RESID 22 (N): CA 55.493 55.493 55.520 -0.028 RESID 22 (N): CB 37.084 37.084 37.962 -0.877 RESID 22 (N): H 8.456 8.456 7.345 1.111 RESID 23 (F): N 121.379 121.379 120.407 0.972 RESID 23 (F): HA 4.509 4.509 4.083 0.426 RESID 23 (F): CA 59.496 59.496 61.386 -1.890 RESID 23 (F): CB 37.380 37.380 38.927 -1.547 RESID 23 (F): H 8.453 8.453 8.876 -0.423 RESID 24 (K): N 120.674 120.674 118.404 2.270 RESID 24 (K): HA 4.191 4.191 4.064 0.127 RESID 24 (K): C 179.309 179.309 179.080 0.229 RESID 24 (K): CA 58.132 58.132 59.180 -1.048 RESID 24 (K): CB 31.828 31.828 31.848 -0.020 RESID 24 (K): H 8.504 8.504 7.796 0.708 RESID 25 (A): N 123.584 123.584 122.449 1.135 RESID 25 (A): HA 4.146 4.146 4.257 -0.111 RESID 25 (A): C 178.243 178.243 178.414 -0.171 RESID 25 (A): CA 53.760 53.760 54.375 -0.615 RESID 25 (A): CB 16.827 16.827 18.595 -1.768 RESID 25 (A): H 8.841 8.841 7.924 0.917 RESID 26 (E): N 122.239 122.239 118.101 4.138 RESID 26 (E): HA 4.083 4.083 3.980 0.103 RESID 26 (E): C 177.265 177.265 176.681 0.584 RESID 26 (E): CA 57.850 57.850 58.818 -0.968 RESID 26 (E): CB 28.891 28.891 29.883 -0.992 RESID 26 (E): H 8.482 8.482 8.103 0.379 RESID 27 (A): N 122.124 122.124 120.591 1.533 RESID 27 (A): HA 4.352 4.352 4.580 -0.228 RESID 27 (A): C 180.552 180.552 179.371 1.181 RESID 27 (A): CA 53.519 53.519 52.518 1.001 RESID 27 (A): CB 16.410 16.410 19.802 -3.392 RESID 27 (A): H 8.043 8.043 7.524 0.519 RESID 28 (R): N 120.375 120.375 117.147 3.228 RESID 28 (R): HA 4.441 4.441 3.967 0.474 RESID 28 (R): C 176.309 176.309 177.429 -1.120 RESID 28 (R): CA 55.369 55.369 58.434 -3.065 RESID 28 (R): CB 28.480 28.480 29.040 -0.560 RESID 28 (R): H 8.101 8.101 8.581 -0.480 RESID 29 (R): N 122.734 122.734 118.543 4.191 RESID 29 (R): HA 3.743 3.743 3.958 -0.215 RESID 29 (R): CA 58.672 58.672 59.279 -0.607 RESID 29 (R): CB 29.051 29.051 29.785 -0.734 RESID 29 (R): H 8.901 8.901 8.041 0.860 RESID 30 (N): N 119.961 119.961 114.173 5.788 RESID 30 (N): HA 4.634 4.634 4.736 -0.102 RESID 30 (N): C 175.888 175.888 177.444 -1.556 RESID 30 (N): CA 55.147 55.147 53.898 1.249 RESID 30 (N): CB 35.418 35.418 38.855 -3.437 RESID 30 (N): H 8.429 8.429 8.214 0.215 RESID 31 (R): N 123.400 123.400 120.913 2.487 RESID 31 (R): HA 4.282 4.282 4.239 0.043 RESID 31 (R): C 177.804 177.804 177.042 0.762 RESID 31 (R): CA 58.132 58.132 58.385 -0.253 RESID 31 (R): CB 27.636 27.636 29.540 -1.904 RESID 31 (R): H 8.052 8.052 7.638 0.414 RESID 32 (L): N 119.872 119.872 113.055 6.817 RESID 32 (L): HA 4.318 4.318 4.771 -0.453 RESID 32 (L): C 180.602 180.602 177.551 3.051 RESID 32 (L): CA 56.471 56.471 54.918 1.553 RESID 32 (L): CB 40.558 40.558 42.891 -2.333 RESID 32 (L): H 8.752 8.752 7.482 1.270 RESID 33 (L): N 124.468 124.468 122.579 1.889 RESID 33 (L): HA 4.301 4.301 4.248 0.053 RESID 33 (L): C 177.992 177.992 178.630 -0.638 RESID 33 (L): CA 56.482 56.482 57.661 -1.179 RESID 33 (L): CB 41.626 41.626 41.810 -0.184 RESID 33 (L): H 9.273 9.273 7.893 1.380 RESID 34 (G): N 109.045 109.045 106.390 2.655 RESID 34 (G): C 174.530 174.530 175.711 -1.181 RESID 34 (G): CA 45.447 45.447 47.253 -1.806 RESID 34 (G): H 8.907 8.907 8.342 0.565 RESID 35 (E): N 123.414 123.414 122.568 0.846 RESID 35 (E): HA 4.177 4.177 4.097 0.080 RESID 35 (E): C 178.866 178.866 178.635 0.231 RESID 35 (E): CA 59.564 59.564 59.008 0.556 RESID 35 (E): CB 27.692 27.692 29.564 -1.872 RESID 35 (E): H 8.935 8.935 7.802 1.133 RESID 36 (W): N 124.774 124.774 121.809 2.965 RESID 36 (W): HA 4.604 4.604 4.285 0.319 RESID 36 (W): C 177.618 177.618 177.769 -0.151 RESID 36 (W): CA 58.867 58.867 60.852 -1.984 RESID 36 (W): CB 26.021 26.021 29.308 -3.288 RESID 36 (W): H 8.531 8.531 7.635 0.896 RESID 37 (A): N 123.777 123.777 120.079 3.698 RESID 37 (A): HA 3.403 3.403 3.285 0.118 RESID 37 (A): C 177.427 177.427 178.946 -1.519 RESID 37 (A): CA 53.148 53.148 53.953 -0.805 RESID 37 (A): CB 18.440 18.440 18.466 -0.026 RESID 37 (A): H 9.141 9.141 7.899 1.242 RESID 38 (A): N 119.259 119.259 121.860 -2.601 RESID 38 (A): HA 3.523 3.523 3.838 -0.316 RESID 38 (A): C 178.670 178.670 179.210 -0.540 RESID 38 (A): CA 53.882 53.882 55.269 -1.387 RESID 38 (A): CB 17.083 17.083 18.494 -1.411 RESID 38 (A): H 8.788 8.788 8.615 0.173 RESID 39 (G): N 104.011 104.011 103.760 0.251 RESID 39 (G): C 177.232 177.232 175.470 1.762 RESID 39 (G): CA 45.519 45.519 45.793 -0.274 RESID 39 (G): H 7.756 7.756 7.793 -0.037 RESID 40 (L): N 125.340 125.340 120.021 5.319 RESID 40 (L): HA 4.111 4.111 4.242 -0.131 RESID 40 (L): C 178.203 178.203 177.730 0.473 RESID 40 (L): CA 56.123 56.123 56.176 -0.053 RESID 40 (L): CB 40.764 40.764 42.224 -1.460 RESID 40 (L): H 7.511 7.511 7.278 0.233 RESID 41 (L): N 117.234 117.234 116.358 0.876 RESID 41 (L): HA 4.139 4.139 4.217 -0.078 RESID 41 (L): C 176.119 176.119 177.599 -1.480 RESID 41 (L): CA 53.213 53.213 55.113 -1.900 RESID 41 (L): CB 41.092 41.092 41.816 -0.724 RESID 41 (L): H 7.692 7.692 7.652 0.040 RESID 42 (G): N 109.595 109.595 107.632 1.963 RESID 42 (G): C 173.775 173.775 174.440 -0.665 RESID 42 (G): CA 44.409 44.409 45.439 -1.030 RESID 42 (G): H 7.896 7.896 7.771 0.125 RESID 43 (K): N 119.965 119.965 123.458 -3.493 RESID 43 (K): HA 4.737 4.737 4.251 0.486 RESID 43 (K): C 175.246 175.246 175.366 -0.120 RESID 43 (K): CA 54.189 54.189 56.476 -2.287 RESID 43 (K): CB 33.208 33.208 32.591 0.617 RESID 43 (K): H 8.104 8.104 7.820 0.284 RESID 44 (T): N 114.199 114.199 113.691 0.508 RESID 44 (T): HA 4.773 4.773 4.517 0.256 RESID 44 (T): C 174.392 174.392 174.754 -0.362 RESID 44 (T): CA 58.348 58.348 60.367 -2.019 RESID 44 (T): CB 70.921 70.921 71.595 -0.674 RESID 44 (T): H 8.958 8.958 8.012 0.946 RESID 45 (G): N 109.657 109.657 108.944 0.713 RESID 45 (G): C 175.330 175.330 175.308 0.022 RESID 45 (G): CA 45.315 45.315 45.672 -0.357 RESID 45 (G): H 8.885 8.885 8.370 0.515 RESID 46 (D): N 128.403 128.403 122.301 6.102 RESID 46 (D): HA 4.561 4.561 4.451 0.110 RESID 46 (D): C 177.343 177.343 178.033 -0.690 RESID 46 (D): CA 55.829 55.829 56.849 -1.020 RESID 46 (D): CB 39.039 39.039 40.724 -1.685 RESID 46 (D): H 9.318 9.318 8.523 0.795 RESID 47 (D): N 121.367 121.367 119.538 1.829 RESID 47 (D): HA 4.668 4.668 4.449 0.219 RESID 47 (D): CA 55.545 55.545 57.280 -1.735 RESID 47 (D): CB 39.415 39.415 40.823 -1.408 RESID 47 (D): H 8.521 8.521 7.847 0.674 RESID 48 (A): N 123.210 123.210 122.110 1.100 RESID 48 (A): HA 3.940 3.940 4.139 -0.199 RESID 48 (A): CA 53.331 53.331 55.191 -1.860 RESID 48 (A): CB 16.036 16.036 18.768 -2.732 RESID 48 (A): H 7.262 7.262 7.548 -0.286 RESID 49 (R): N 120.088 120.088 118.970 1.118 RESID 49 (R): HA 4.126 4.126 4.150 -0.024 RESID 49 (R): CA 57.876 57.876 58.984 -1.108 RESID 49 (R): CB 28.774 28.774 30.149 -1.375 RESID 49 (R): H 7.805 7.805 8.121 -0.316 RESID 50 (A): N 121.061 121.061 121.250 -0.189 RESID 50 (A): HA 4.218 4.218 4.109 0.109 RESID 50 (A): CA 53.399 53.399 54.595 -1.196 RESID 50 (A): CB 16.672 16.672 18.165 -1.493 RESID 50 (A): H 8.387 8.387 8.376 0.011 RESID 51 (Y): N 119.264 119.264 121.533 -2.269 RESID 51 (Y): HA 4.231 4.231 4.105 0.126 RESID 51 (Y): C 178.335 178.335 177.491 0.844 RESID 51 (Y): CA 60.493 60.493 60.371 0.122 RESID 51 (Y): CB 37.094 37.094 38.272 -1.178 RESID 51 (Y): H 8.095 8.095 7.883 0.212 RESID 52 (A): N 124.002 124.002 119.503 4.499 RESID 52 (A): HA 3.899 3.899 3.883 0.016 RESID 52 (A): C 178.352 178.352 177.510 0.842 RESID 52 (A): CA 54.394 54.394 54.134 0.260 RESID 52 (A): CB 16.369 16.369 18.447 -2.078 RESID 52 (A): H 8.651 8.651 8.235 0.416 RESID 53 (L): N 116.593 116.593 115.057 1.536 RESID 53 (L): HA 4.301 4.301 4.405 -0.104 RESID 53 (L): C 177.452 177.452 177.602 -0.150 RESID 53 (L): CA 55.412 55.412 55.268 0.144 RESID 53 (L): CB 40.510 40.510 42.232 -1.722 RESID 53 (L): H 7.664 7.664 7.417 0.247 RESID 54 (T): N 110.998 110.998 113.689 -2.691 RESID 54 (T): HA 4.401 4.401 4.429 -0.028 RESID 54 (T): CA 61.997 61.997 62.278 -0.281 RESID 54 (T): CB 67.988 67.988 69.870 -1.882 RESID 54 (T): H 7.962 7.962 7.867 0.096 RESID 55 (V): N 123.907 123.907 123.534 0.373 RESID 55 (V): HA 3.869 3.869 4.022 -0.153 RESID 55 (V): CA 62.373 62.373 62.675 -0.302 RESID 55 (V): CB 29.037 29.037 29.069 -0.032 RESID 55 (V): H 7.217 7.217 7.437 -0.220 RESID 56 (V): N 119.176 119.176 126.572 -7.396 RESID 56 (V): HA 4.300 4.300 4.498 -0.199 RESID 56 (V): CA 55.363 55.363 61.204 -5.841 RESID 56 (V): CB 32.466 32.466 34.658 -2.192 RESID 56 (V): H 7.474 7.474 8.010 -0.536 RESID 57 (T): N 114.951 114.951 119.986 -5.035 RESID 57 (T): HA 4.509 4.509 4.542 -0.033 RESID 57 (T): CA 60.698 60.698 59.930 0.768 RESID 57 (T): CB 68.177 68.177 69.856 -1.679 RESID 57 (T): H 7.992 7.992 8.257 -0.265 RESID 58 (S): N 119.820 119.820 114.403 5.417 RESID 58 (S): HA 4.554 4.554 4.564 -0.010 RESID 58 (S): CA 57.409 57.409 58.244 -0.835 RESID 58 (S): CB 62.399 62.399 63.799 -1.400 RESID 58 (S): H 8.473 8.473 8.291 0.182 RESID 59 (D): N 122.199 122.199 116.177 6.022 RESID 59 (D): HA 4.762 4.762 4.778 -0.016 RESID 59 (D): C 175.459 175.459 175.750 -0.291 RESID 59 (D): CA 52.469 52.469 53.091 -0.622 RESID 59 (D): CB 39.455 39.455 41.670 -2.215 RESID 59 (D): H 8.285 8.285 8.162 0.123 RESID 60 (F): HA 4.182 4.182 4.328 -0.146 RESID 60 (F): CA 59.253 59.253 60.472 -1.220 RESID 60 (F): CB 35.163 35.163 39.064 -3.901 RESID 63 (P): HA 4.606 4.606 4.582 0.024 RESID 63 (P): CA 55.716 55.716 62.790 -7.074 RESID 63 (P): CB 30.732 30.732 30.196 0.536 RESID 64 (G): N 110.382 110.382 110.721 -0.339 RESID 64 (G): CA 44.280 44.280 45.461 -1.181 RESID 64 (G): H 8.706 8.706 7.749 0.957 RESID 65 (D): N 121.977 121.977 119.920 2.057 RESID 65 (D): HA 4.663 4.663 4.378 0.285 RESID 65 (D): CA 55.765 55.765 54.689 1.076 RESID 65 (D): CB 39.579 39.579 40.625 -1.046 RESID 65 (D): H 8.661 8.661 8.580 0.081 RESID 66 (E): N 120.065 120.065 117.299 2.766 RESID 66 (E): HA 4.437 4.437 4.159 0.278 RESID 66 (E): CA 57.520 57.520 57.599 -0.079 RESID 66 (E): CB 27.598 27.598 28.317 -0.719 RESID 66 (E): H 8.643 8.643 8.520 0.123 RESID 67 (D): N 120.033 120.033 119.708 0.325 RESID 67 (D): HA 4.609 4.609 4.843 -0.234 RESID 67 (D): CA 55.601 55.601 55.388 0.213 RESID 67 (D): CB 39.106 39.106 42.907 -3.801 RESID 67 (D): H 8.272 8.272 8.444 -0.172 RESID 68 (V): N 123.206 123.206 122.110 1.096 RESID 68 (V): HA 3.817 3.817 3.655 0.162 RESID 68 (V): CA 65.715 65.715 65.426 0.289 RESID 68 (V): CB 30.705 30.705 31.790 -1.085 RESID 68 (V): H 8.045 8.045 7.329 0.716 RESID 69 (F): N 120.600 120.600 117.212 3.388 RESID 69 (F): HA 4.158 4.158 4.335 -0.177 RESID 69 (F): CA 61.013 61.013 58.214 2.799 RESID 69 (F): CB 37.455 37.455 37.670 -0.215 RESID 69 (F): H 8.488 8.488 8.318 0.170 RESID 70 (R): N 117.820 117.820 120.695 -2.875 RESID 70 (R): HA 3.755 3.755 3.149 0.606 RESID 70 (R): C 178.813 178.813 177.813 1.000 RESID 70 (R): CA 58.184 58.184 58.541 -0.357 RESID 70 (R): CB 28.899 28.899 29.334 -0.435 RESID 70 (R): H 8.611 8.611 7.505 1.106 RESID 71 (K): N 121.726 121.726 117.765 3.961 RESID 71 (K): HA 4.253 4.253 4.060 0.193 RESID 71 (K): C 177.020 177.020 178.573 -1.553 RESID 71 (K): CA 58.490 58.490 58.902 -0.412 RESID 71 (K): CB 31.216 31.216 31.781 -0.565 RESID 71 (K): H 7.686 7.686 7.453 0.233 RESID 72 (L): N 119.355 119.355 119.673 -0.318 RESID 72 (L): HA 4.051 4.051 4.344 -0.293 RESID 72 (L): C 177.378 177.378 178.499 -1.121 RESID 72 (L): CA 56.317 56.317 56.900 -0.583 RESID 72 (L): CB 41.148 41.148 41.986 -0.838 RESID 72 (L): H 8.215 8.215 7.601 0.614 RESID 73 (A): N 121.106 121.106 122.790 -1.684 RESID 73 (A): HA 3.767 3.767 4.023 -0.256 RESID 73 (A): C 179.644 179.644 179.187 0.457 RESID 73 (A): CA 53.263 53.263 54.888 -1.625 RESID 73 (A): CB 15.930 15.930 18.246 -2.316 RESID 73 (A): H 9.143 9.143 8.464 0.679 RESID 74 (A): N 119.383 119.383 116.657 2.726 RESID 74 (A): HA 4.384 4.384 4.079 0.305 RESID 74 (A): C 179.752 179.752 178.366 1.386 RESID 74 (A): CA 53.524 53.524 53.883 -0.359 RESID 74 (A): CB 17.094 17.094 18.584 -1.490 RESID 74 (A): H 7.403 7.403 7.897 -0.494 RESID 75 (D): N 120.226 120.226 118.999 1.227 RESID 75 (D): HA 4.523 4.523 4.645 -0.122 RESID 75 (D): C 177.704 177.704 178.047 -0.343 RESID 75 (D): CA 55.312 55.312 55.658 -0.346 RESID 75 (D): CB 38.326 38.326 42.368 -4.042 RESID 75 (D): H 8.536 8.536 7.750 0.786 RESID 76 (L): N 115.468 115.468 122.248 -6.780 RESID 76 (L): HA 4.392 4.392 4.278 0.114 RESID 76 (L): C 174.790 174.790 175.327 -0.537 RESID 76 (L): CA 52.624 52.624 53.715 -1.091 RESID 76 (L): CB 39.594 39.594 40.179 -0.585 RESID 76 (L): H 8.612 8.612 8.569 0.043 RESID 77 (E): N 124.725 124.725 121.565 3.160 RESID 77 (E): HA 4.343 4.343 4.161 0.182 RESID 77 (E): C 176.953 176.953 177.660 -0.707 RESID 77 (E): CA 57.345 57.345 57.701 -0.356 RESID 77 (E): CB 27.555 27.555 29.366 -1.811 RESID 77 (E): H 7.158 7.158 7.613 -0.455 RESID 78 (G): N 118.105 118.105 114.677 3.428 RESID 78 (G): C 173.075 173.075 174.707 -1.632 RESID 78 (G): CA 44.269 44.269 45.476 -1.207 RESID 78 (G): H 9.392 9.392 8.811 0.581 RESID 79 (K): N 120.237 120.237 118.789 1.448 RESID 79 (K): HA 4.663 4.663 4.474 0.189 RESID 79 (K): C 175.050 175.050 174.722 0.328 RESID 79 (K): CA 54.683 54.683 55.810 -1.127 RESID 79 (K): CB 33.435 33.435 34.626 -1.191 RESID 79 (K): H 8.809 8.809 8.195 0.614 RESID 80 (A): N 121.135 121.135 121.565 -0.430 RESID 80 (A): HA 4.893 4.893 4.672 0.221 RESID 80 (A): C 174.051 174.051 174.990 -0.939 RESID 80 (A): CA 50.289 50.289 52.071 -1.782 RESID 80 (A): CB 20.483 20.483 21.529 -1.046 RESID 80 (A): H 8.169 8.169 7.774 0.395 RESID 81 (D): N 121.569 121.569 125.283 -3.714 RESID 81 (D): HA 4.898 4.898 4.711 0.187 RESID 81 (D): CA 50.397 50.397 53.423 -3.026 RESID 81 (D): CB 40.401 40.401 41.970 -1.569 RESID 81 (D): H 8.330 8.330 8.477 -0.147 RESID 82 (E): N 119.843 119.843 120.877 -1.034 RESID 82 (E): HA 4.185 4.185 3.963 0.222 RESID 82 (E): C 177.350 177.350 178.531 -1.181 RESID 82 (E): CA 59.676 59.676 60.975 -1.299 RESID 82 (E): CB 27.893 27.893 29.492 -1.599 RESID 82 (E): H 8.923 8.923 8.885 0.038 RESID 83 (E): N 119.348 119.348 117.755 1.593 RESID 83 (E): HA 4.177 4.177 4.053 0.124 RESID 83 (E): C 178.794 178.794 178.915 -0.121 RESID 83 (E): CA 59.082 59.082 59.356 -0.274 RESID 83 (E): CB 28.879 28.879 28.906 -0.027 RESID 83 (E): H 8.832 8.832 8.768 0.064 RESID 84 (T): N 119.892 119.892 117.142 2.750 RESID 84 (T): HA 4.140 4.140 4.072 0.068 RESID 84 (T): C 176.165 176.165 176.587 -0.422 RESID 84 (T): CA 65.721 65.721 66.390 -0.669 RESID 84 (T): CB 66.751 66.751 68.740 -1.989 RESID 84 (T): H 8.576 8.576 7.735 0.841 RESID 85 (I): N 123.655 123.655 122.129 1.526 RESID 85 (I): HA 3.819 3.819 3.683 0.136 RESID 85 (I): C 174.809 174.809 177.555 -2.746 RESID 85 (I): CA 64.891 64.891 65.673 -0.782 RESID 85 (I): CB 37.797 37.797 38.217 -0.420 RESID 85 (I): H 8.572 8.572 8.607 -0.035 RESID 86 (R): N 119.670 119.670 119.822 -0.152 RESID 86 (R): HA 4.186 4.186 4.093 0.093 RESID 86 (R): CA 58.766 58.766 58.276 0.490 RESID 86 (R): CB 28.165 28.165 28.822 -0.657 RESID 86 (R): H 9.092 9.092 8.205 0.887 RESID 87 (A): N 121.431 121.431 121.839 -0.408 RESID 87 (A): HA 4.307 4.307 4.236 0.071 RESID 87 (A): CA 53.558 53.558 53.995 -0.437 RESID 87 (A): CB 16.382 16.382 18.977 -2.595 RESID 87 (A): H 8.242 8.242 7.663 0.579 RESID 88 (K): N 122.742 122.742 120.366 2.376 RESID 88 (K): HA 4.011 4.011 3.806 0.205 RESID 88 (K): CA 55.172 55.172 58.684 -3.512 RESID 88 (K): CB 29.078 29.078 31.614 -2.536 RESID 88 (K): H 8.182 8.182 8.215 -0.033 RESID 89 (M): N 118.686 118.686 114.933 3.753 RESID 89 (M): HA 3.854 3.854 4.127 -0.273 RESID 89 (M): CA 59.175 59.175 58.746 0.429 RESID 89 (M): CB 31.697 31.697 32.400 -0.703 RESID 89 (M): H 8.504 8.504 7.824 0.680 RESID 90 (V): N 120.987 120.987 117.181 3.806 RESID 90 (V): HA 3.853 3.853 3.934 -0.081 RESID 90 (V): C 178.017 178.017 178.807 -0.790 RESID 90 (V): CA 64.868 64.868 64.607 0.261 RESID 90 (V): CB 31.054 31.054 31.381 -0.327 RESID 90 (V): H 7.573 7.573 7.429 0.144 RESID 91 (E): N 124.236 124.236 123.238 0.998 RESID 91 (E): HA 3.802 3.802 4.046 -0.244 RESID 91 (E): C 177.612 177.612 178.577 -0.965 RESID 91 (E): CA 58.414 58.414 59.824 -1.410 RESID 91 (E): CB 30.606 30.606 29.739 0.867 RESID 91 (E): H 8.494 8.494 8.105 0.389 RESID 92 (L): N 114.818 114.818 113.666 1.152 RESID 92 (L): HA 4.336 4.336 4.615 -0.279 RESID 92 (L): C 177.928 177.928 177.567 0.361 RESID 92 (L): CA 56.351 56.351 54.632 1.719 RESID 92 (L): CB 39.780 39.780 40.677 -0.897 RESID 92 (L): H 8.833 8.833 7.640 1.193 RESID 93 (R): N 123.398 123.398 121.875 1.523 RESID 93 (R): HA 3.997 3.997 3.918 0.079 RESID 93 (R): C 176.350 176.350 177.614 -1.264 RESID 93 (R): CA 58.848 58.848 58.977 -0.129 RESID 93 (R): CB 28.592 28.592 29.443 -0.851 RESID 93 (R): H 7.746 7.746 7.331 0.415 RESID 94 (A): N 122.480 122.480 119.340 3.140 RESID 94 (A): HA 4.261 4.261 4.214 0.047 RESID 94 (A): C 179.805 179.805 179.843 -0.038 RESID 94 (A): CA 54.529 54.529 54.745 -0.216 RESID 94 (A): CB 16.423 16.423 18.005 -1.582 RESID 94 (A): H 7.322 7.322 8.331 -1.009 RESID 95 (T): N 116.936 116.936 115.748 1.188 RESID 95 (T): HA 4.045 4.045 3.850 0.195 RESID 95 (T): C 175.007 175.007 176.355 -1.348 RESID 95 (T): CA 64.868 64.868 66.314 -1.446 RESID 95 (T): CB 67.633 67.633 68.382 -0.749 RESID 95 (T): H 8.275 8.275 8.089 0.186 RESID 96 (A): N 123.969 123.969 123.617 0.352 RESID 96 (A): HA 3.904 3.904 3.966 -0.062 RESID 96 (A): C 178.184 178.184 179.646 -1.462 RESID 96 (A): CA 54.098 54.098 55.224 -1.126 RESID 96 (A): CB 18.118 18.118 18.431 -0.313 RESID 96 (A): H 8.688 8.688 8.306 0.382 RESID 97 (R): N 117.393 117.393 116.452 0.941 RESID 97 (R): HA 3.857 3.857 4.171 -0.314 RESID 97 (R): C 176.770 176.770 178.826 -2.056 RESID 97 (R): CA 58.669 58.669 58.684 -0.014 RESID 97 (R): CB 28.932 28.932 30.010 -1.078 RESID 97 (R): H 8.073 8.073 7.803 0.270 RESID 98 (E): N 118.029 118.029 120.713 -2.684 RESID 98 (E): HA 4.180 4.180 4.040 0.140 RESID 98 (E): C 178.865 178.865 178.879 -0.014 RESID 98 (E): CA 57.867 57.867 59.554 -1.687 RESID 98 (E): CB 27.704 27.704 29.181 -1.478 RESID 98 (E): H 7.896 7.896 7.780 0.116 RESID 99 (Q): N 119.735 119.735 117.023 2.712 RESID 99 (Q): HA 4.185 4.185 4.098 0.087 RESID 99 (Q): C 178.146 178.146 177.828 0.318 RESID 99 (Q): CA 57.748 57.748 58.100 -0.352 RESID 99 (Q): CB 27.529 27.529 28.748 -1.219 RESID 99 (Q): H 8.320 8.320 8.426 -0.106 RESID 100 (I): N 119.676 119.676 116.782 2.894 RESID 100 (I): HA 3.993 3.993 3.996 -0.003 RESID 100 (I): C 178.315 178.315 177.840 0.475 RESID 100 (I): CA 60.935 60.935 60.876 0.059 RESID 100 (I): CB 34.935 34.935 38.023 -3.088 RESID 100 (I): H 8.398 8.398 7.841 0.557 RESID 101 (I): N 120.600 120.600 121.018 -0.418 RESID 101 (I): HA 4.027 4.027 3.551 0.476 RESID 101 (I): C 177.006 177.006 178.515 -1.509 RESID 101 (I): CA 62.382 62.382 62.969 -0.587 RESID 101 (I): CB 36.195 36.195 36.000 0.195 RESID 101 (I): H 8.350 8.350 7.525 0.825 RESID 102 (S): N 116.172 116.172 115.027 1.145 RESID 102 (S): HA 4.589 4.589 4.273 0.316 RESID 102 (S): C 173.845 173.845 174.625 -0.780 RESID 102 (S): CA 58.735 58.735 60.550 -1.815 RESID 102 (S): CB 62.254 62.254 63.683 -1.429 RESID 102 (S): H 7.896 7.896 7.638 0.258 RESID 103 (E): N 122.642 122.642 120.503 2.139 RESID 103 (E): HA 4.473 4.473 4.468 0.005 RESID 103 (E): C 175.095 175.095 174.478 0.617 RESID 103 (E): CA 55.006 55.006 55.325 -0.319 RESID 103 (E): CB 28.770 28.770 30.224 -1.454 RESID 103 (E): H 7.780 7.780 7.712 0.068 N HA C CA CB H RESID 7 (R): 1.301 -0.202 0.658 1.072 -1.759 0.083 RESID 8 (E): -0.940 -0.037 -0.142 1.215 -2.617 -0.073 RESID 9 (R): 0.809 0.136 0.669 -0.392 -1.680 -0.165 RESID 10 (A): 2.267 -0.111 1.582 0.444 -2.320 0.006 RESID 11 (H): 0.687 0.217 -0.101 -0.897 -2.280 0.155 RESID 12 (E): 0.893 0.160 -0.610 -0.585 -1.056 -0.004 RESID 13 (A): -6.011 0.356 -1.076 -0.846 -0.288 -0.477 RESID 14 (K): 1.235 0.189 -1.837 -2.340 -0.905 0.112 RESID 15 (F): 0.396 0.236 -0.975 -2.444 -0.882 0.175 RESID 16 (A): 3.229 0.089 0.558 -0.910 -2.160 0.398 RESID 17 (H): -0.500 0.186 ----- -1.247 -4.895 0.368 RESID 18 (D): 3.018 0.324 ----- -2.224 -1.398 -0.012 RESID 19 (A): 6.044 0.024 ----- 0.506 -2.570 0.406 RESID 20 (E): -0.051 0.079 ----- -2.172 -1.389 -0.334 RESID 21 (L): 4.228 -0.134 ----- -0.280 -1.701 0.089 RESID 22 (N): -0.760 0.699 ----- -0.028 -0.877 1.111 RESID 23 (F): 0.972 0.426 ----- -1.890 -1.547 -0.423 RESID 24 (K): 2.270 0.127 0.229 -1.048 -0.020 0.708 RESID 25 (A): 1.135 -0.111 -0.171 -0.615 -1.768 0.917 RESID 26 (E): 4.138 0.103 0.584 -0.968 -0.992 0.379 RESID 27 (A): 1.533 -0.228 1.181 1.001 -3.392 0.519 RESID 28 (R): 3.228 0.474 -1.120 -3.065 -0.560 -0.480 RESID 29 (R): 4.191 -0.215 ----- -0.607 -0.734 0.860 RESID 30 (N): 5.788 -0.102 -1.556 1.249 -3.437 0.215 RESID 31 (R): 2.487 0.043 0.762 -0.253 -1.904 0.414 RESID 32 (L): 6.817 -0.453 3.051 1.553 -2.333 1.270 RESID 33 (L): 1.889 0.053 -0.638 -1.179 -0.184 1.380 RESID 34 (G): 2.655 ----- -1.181 -1.806 ----- 0.565 RESID 35 (E): 0.846 0.080 0.231 0.556 -1.872 1.133 RESID 36 (W): 2.965 0.319 -0.151 -1.984 -3.288 0.896 RESID 37 (A): 3.698 0.118 -1.519 -0.805 -0.026 1.242 RESID 38 (A): -2.601 -0.316 -0.540 -1.387 -1.411 0.173 RESID 39 (G): 0.251 ----- 1.762 -0.274 ----- -0.037 RESID 40 (L): 5.319 -0.131 0.473 -0.053 -1.460 0.233 RESID 41 (L): 0.876 -0.078 -1.480 -1.900 -0.724 0.040 RESID 42 (G): 1.963 ----- -0.665 -1.030 ----- 0.125 RESID 43 (K): -3.493 0.486 -0.120 -2.287 0.617 0.284 RESID 44 (T): 0.508 0.256 -0.362 -2.019 -0.674 0.946 RESID 45 (G): 0.713 ----- 0.022 -0.357 ----- 0.515 RESID 46 (D): 6.102 0.110 -0.690 -1.020 -1.685 0.795 RESID 47 (D): 1.829 0.219 ----- -1.735 -1.408 0.674 RESID 48 (A): 1.100 -0.199 ----- -1.860 -2.732 -0.286 RESID 49 (R): 1.118 -0.024 ----- -1.108 -1.375 -0.316 RESID 50 (A): -0.189 0.109 ----- -1.196 -1.493 0.011 RESID 51 (Y): -2.269 0.126 0.844 0.122 -1.178 0.212 RESID 52 (A): 4.499 0.016 0.842 0.260 -2.078 0.416 RESID 53 (L): 1.536 -0.104 -0.150 0.144 -1.722 0.247 RESID 54 (T): -2.691 -0.028 ----- -0.281 -1.882 0.096 RESID 55 (V): 0.373 -0.153 ----- -0.302 -0.032 -0.220 RESID 56 (V): -7.396 -0.199 ----- -5.841 -2.192 -0.536 RESID 57 (T): -5.035 -0.033 ----- 0.768 -1.679 -0.265 RESID 58 (S): 5.417 -0.010 ----- -0.835 -1.400 0.182 RESID 59 (D): 6.022 -0.016 -0.291 -0.622 -2.215 0.123 RESID 60 (F): ----- -0.146 ----- -1.220 -3.901 ----- RESID 63 (P): ----- 0.024 ----- -7.074 0.536 ----- RESID 64 (G): -0.339 ----- ----- -1.181 ----- 0.957 RESID 65 (D): 2.057 0.285 ----- 1.076 -1.046 0.081 RESID 66 (E): 2.766 0.278 ----- -0.079 -0.719 0.123 RESID 67 (D): 0.325 -0.234 ----- 0.213 -3.801 -0.172 RESID 68 (V): 1.096 0.162 ----- 0.289 -1.085 0.716 RESID 69 (F): 3.388 -0.177 ----- 2.799 -0.215 0.170 RESID 70 (R): -2.875 0.606 1.000 -0.357 -0.435 1.106 RESID 71 (K): 3.961 0.193 -1.553 -0.412 -0.565 0.233 RESID 72 (L): -0.318 -0.293 -1.121 -0.583 -0.838 0.614 RESID 73 (A): -1.684 -0.256 0.457 -1.625 -2.316 0.679 RESID 74 (A): 2.726 0.305 1.386 -0.359 -1.490 -0.494 RESID 75 (D): 1.227 -0.122 -0.343 -0.346 -4.042 0.786 RESID 76 (L): -6.780 0.114 -0.537 -1.091 -0.585 0.043 RESID 77 (E): 3.160 0.182 -0.707 -0.356 -1.811 -0.455 RESID 78 (G): 3.428 ----- -1.632 -1.207 ----- 0.581 RESID 79 (K): 1.448 0.189 0.328 -1.127 -1.191 0.614 RESID 80 (A): -0.430 0.221 -0.939 -1.782 -1.046 0.395 RESID 81 (D): -3.714 0.187 ----- -3.026 -1.569 -0.147 RESID 82 (E): -1.034 0.222 -1.181 -1.299 -1.599 0.038 RESID 83 (E): 1.593 0.124 -0.121 -0.274 -0.027 0.064 RESID 84 (T): 2.750 0.068 -0.422 -0.669 -1.989 0.841 RESID 85 (I): 1.526 0.136 -2.746 -0.782 -0.420 -0.035 RESID 86 (R): -0.152 0.093 ----- 0.490 -0.657 0.887 RESID 87 (A): -0.408 0.071 ----- -0.437 -2.595 0.579 RESID 88 (K): 2.376 0.205 ----- -3.512 -2.536 -0.033 RESID 89 (M): 3.753 -0.273 ----- 0.429 -0.703 0.680 RESID 90 (V): 3.806 -0.081 -0.790 0.261 -0.327 0.144 RESID 91 (E): 0.998 -0.244 -0.965 -1.410 0.867 0.389 RESID 92 (L): 1.152 -0.279 0.361 1.719 -0.897 1.193 RESID 93 (R): 1.523 0.079 -1.264 -0.129 -0.851 0.415 RESID 94 (A): 3.140 0.047 -0.038 -0.216 -1.582 -1.009 RESID 95 (T): 1.188 0.195 -1.348 -1.446 -0.749 0.186 RESID 96 (A): 0.352 -0.062 -1.462 -1.126 -0.313 0.382 RESID 97 (R): 0.941 -0.314 -2.056 -0.014 -1.078 0.270 RESID 98 (E): -2.684 0.140 -0.014 -1.687 -1.478 0.116 RESID 99 (Q): 2.712 0.087 0.318 -0.352 -1.219 -0.106 RESID 100 (I): 2.894 -0.003 0.475 0.059 -3.088 0.557 RESID 101 (I): -0.418 0.476 -1.509 -0.587 0.195 0.825 RESID 102 (S): 1.145 0.316 -0.780 -1.815 -1.429 0.258 RESID 103 (E): 2.139 0.005 0.617 -0.319 -1.454 0.068 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 94 Average Difference: -1.211 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 90 Average Difference: -0.063 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 65 Average Difference: 0.285 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 96 Average Difference: 0.783 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.786 ppm Count: 90 Average Difference: 1.440 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 94 Average Difference: -0.292 +/- 0.465 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.372 0.176 RESID 4 (F): HA 4.680 4.680 4.414 0.266 RESID 4 (F): CA 57.087 57.087 57.633 -0.546 RESID 4 (F): CB 38.126 38.126 38.170 -0.044 RESID 4 (F): H 8.328 8.328 7.914 0.414 RESID 7 (R): N 121.962 121.962 119.281 2.681 RESID 7 (R): HA 4.265 4.265 4.656 -0.391 RESID 7 (R): C 176.683 176.683 175.753 0.930 RESID 7 (R): CA 56.502 56.502 55.477 1.026 RESID 7 (R): CB 28.840 28.840 31.954 -3.114 RESID 7 (R): H 8.339 8.339 8.507 -0.168 RESID 8 (E): N 121.095 121.095 119.568 1.527 RESID 8 (E): HA 4.233 4.233 4.412 -0.179 RESID 8 (E): C 176.964 176.964 177.454 -0.490 RESID 8 (E): CA 57.517 57.517 56.691 0.825 RESID 8 (E): CB 27.744 27.744 30.640 -2.896 RESID 8 (E): H 8.384 8.384 8.570 -0.186 RESID 9 (R): N 121.320 121.320 118.865 2.455 RESID 9 (R): HA 4.310 4.310 4.139 0.171 RESID 9 (R): C 176.563 176.563 177.468 -0.905 RESID 9 (R): CA 56.233 56.233 57.533 -1.300 RESID 9 (R): CB 28.977 28.977 30.590 -1.613 RESID 9 (R): H 8.291 8.291 8.206 0.085 RESID 10 (A): N 123.900 123.900 123.109 0.791 RESID 10 (A): HA 4.333 4.333 4.465 -0.132 RESID 10 (A): C 178.129 178.129 177.318 0.811 RESID 10 (A): CA 52.348 52.348 51.759 0.589 RESID 10 (A): CB 17.396 17.396 16.951 0.445 RESID 10 (A): H 8.225 8.225 8.514 -0.289 RESID 11 (H): N 117.829 117.829 115.489 2.340 RESID 11 (H): HA 4.740 4.740 4.498 0.242 RESID 11 (H): C 175.013 175.013 175.200 -0.187 RESID 11 (H): CA 55.041 55.041 55.858 -0.817 RESID 11 (H): CB 27.391 27.391 29.432 -2.041 RESID 11 (H): H 8.500 8.500 8.008 0.492 RESID 12 (E): N 121.398 121.398 121.095 0.303 RESID 12 (E): HA 4.326 4.326 3.914 0.412 RESID 12 (E): C 176.808 176.808 176.339 0.469 RESID 12 (E): CA 56.517 56.517 57.440 -0.923 RESID 12 (E): CB 28.289 28.289 28.538 -0.249 RESID 12 (E): H 8.456 8.456 8.395 0.061 RESID 13 (A): N 124.231 124.231 125.049 -0.818 RESID 13 (A): HA 4.309 4.309 3.901 0.408 RESID 13 (A): C 178.197 178.197 176.809 1.388 RESID 13 (A): CA 53.511 53.511 53.398 0.113 RESID 13 (A): CB 17.174 17.174 17.428 -0.254 RESID 13 (A): H 8.444 8.444 8.641 -0.197 RESID 14 (K): N 120.159 120.159 115.528 4.631 RESID 14 (K): HA 4.257 4.257 4.548 -0.291 RESID 14 (K): C 176.757 176.757 177.061 -0.304 RESID 14 (K): CA 56.461 56.461 56.504 -0.043 RESID 14 (K): CB 31.191 31.191 33.823 -2.632 RESID 14 (K): H 8.136 8.136 7.842 0.294 RESID 15 (F): N 118.588 118.588 120.482 -1.894 RESID 15 (F): HA 4.527 4.527 4.326 0.201 RESID 15 (F): C 175.635 175.635 175.708 -0.073 RESID 15 (F): CA 57.992 57.992 59.748 -1.756 RESID 15 (F): CB 37.908 37.908 39.304 -1.396 RESID 15 (F): H 7.998 7.998 7.785 0.213 RESID 16 (A): N 122.847 122.847 120.152 2.695 RESID 16 (A): HA 4.317 4.317 4.393 -0.076 RESID 16 (A): C 177.641 177.641 175.848 1.793 RESID 16 (A): CA 52.317 52.317 52.129 0.188 RESID 16 (A): CB 17.378 17.378 18.151 -0.773 RESID 16 (A): H 8.172 8.172 7.941 0.231 RESID 17 (H): N 115.904 115.904 119.834 -3.930 RESID 17 (H): HA 4.839 4.839 4.635 0.204 RESID 17 (H): CA 54.594 54.594 56.769 -2.175 RESID 17 (H): CB 27.532 27.532 31.928 -4.396 RESID 17 (H): H 8.218 8.218 8.518 -0.300 RESID 18 (D): N 121.432 121.432 121.829 -0.397 RESID 18 (D): HA 4.758 4.758 4.899 -0.141 RESID 18 (D): CA 53.004 53.004 53.554 -0.550 RESID 18 (D): CB 39.571 39.571 43.163 -3.592 RESID 18 (D): H 8.103 8.103 8.198 -0.096 RESID 19 (A): N 126.628 126.628 123.458 3.170 RESID 19 (A): HA 4.303 4.303 4.341 -0.038 RESID 19 (A): CA 53.177 53.177 53.705 -0.528 RESID 19 (A): CB 17.231 17.231 19.678 -2.447 RESID 19 (A): H 8.588 8.588 8.543 0.045 RESID 20 (E): N 119.826 119.826 119.274 0.552 RESID 20 (E): HA 4.314 4.314 4.089 0.225 RESID 20 (E): CA 57.403 57.403 59.416 -2.013 RESID 20 (E): CB 27.780 27.780 29.352 -1.573 RESID 20 (E): H 8.391 8.391 8.663 -0.272 RESID 21 (L): N 122.268 122.268 116.543 5.725 RESID 21 (L): HA 4.179 4.179 4.371 -0.192 RESID 21 (L): CA 56.531 56.531 57.173 -0.642 RESID 21 (L): CB 40.255 40.255 42.267 -2.012 RESID 21 (L): H 8.134 8.134 8.220 -0.086 RESID 22 (N): N 118.005 118.005 117.857 0.148 RESID 22 (N): HA 4.665 4.665 4.248 0.417 RESID 22 (N): CA 55.493 55.493 55.002 0.491 RESID 22 (N): CB 37.084 37.084 38.020 -0.936 RESID 22 (N): H 8.456 8.456 7.817 0.639 RESID 23 (F): N 121.379 121.379 120.658 0.721 RESID 23 (F): HA 4.509 4.509 4.079 0.430 RESID 23 (F): CA 59.496 59.496 61.626 -2.130 RESID 23 (F): CB 37.380 37.380 38.867 -1.487 RESID 23 (F): H 8.453 8.453 8.577 -0.124 RESID 24 (K): N 120.674 120.674 117.429 3.245 RESID 24 (K): HA 4.191 4.191 4.055 0.136 RESID 24 (K): C 179.309 179.309 178.869 0.440 RESID 24 (K): CA 58.132 58.132 59.169 -1.037 RESID 24 (K): CB 31.828 31.828 31.581 0.247 RESID 24 (K): H 8.504 8.504 8.313 0.191 RESID 25 (A): N 123.584 123.584 120.668 2.916 RESID 25 (A): HA 4.146 4.146 4.137 0.009 RESID 25 (A): C 178.243 178.243 177.880 0.363 RESID 25 (A): CA 53.760 53.760 53.872 -0.112 RESID 25 (A): CB 16.827 16.827 18.307 -1.480 RESID 25 (A): H 8.841 8.841 8.144 0.697 RESID 26 (E): N 122.239 122.239 116.684 5.555 RESID 26 (E): HA 4.083 4.083 4.156 -0.073 RESID 26 (E): C 177.265 177.265 175.817 1.448 RESID 26 (E): CA 57.850 57.850 56.790 1.060 RESID 26 (E): CB 28.891 28.891 30.588 -1.697 RESID 26 (E): H 8.482 8.482 7.981 0.501 RESID 27 (A): N 122.124 122.124 122.459 -0.335 RESID 27 (A): HA 4.352 4.352 4.580 -0.228 RESID 27 (A): C 180.552 180.552 176.048 4.504 RESID 27 (A): CA 53.519 53.519 52.319 1.200 RESID 27 (A): CB 16.410 16.410 19.766 -3.356 RESID 27 (A): H 8.043 8.043 7.715 0.328 RESID 28 (R): N 120.375 120.375 121.924 -1.549 RESID 28 (R): HA 4.441 4.441 4.422 0.019 RESID 28 (R): C 176.309 176.309 177.351 -1.042 RESID 28 (R): CA 55.369 55.369 56.965 -1.596 RESID 28 (R): CB 28.480 28.480 30.264 -1.784 RESID 28 (R): H 8.101 8.101 8.538 -0.437 RESID 29 (R): N 122.734 122.734 120.724 2.010 RESID 29 (R): HA 3.743 3.743 3.983 -0.240 RESID 29 (R): CA 58.672 58.672 59.379 -0.707 RESID 29 (R): CB 29.051 29.051 29.063 -0.012 RESID 29 (R): H 8.901 8.901 8.359 0.542 RESID 30 (N): N 119.961 119.961 114.251 5.710 RESID 30 (N): HA 4.634 4.634 4.593 0.041 RESID 30 (N): C 175.888 175.888 176.589 -0.701 RESID 30 (N): CA 55.147 55.147 55.860 -0.713 RESID 30 (N): CB 35.418 35.418 38.187 -2.769 RESID 30 (N): H 8.429 8.429 8.341 0.088 RESID 31 (R): N 123.400 123.400 121.672 1.728 RESID 31 (R): HA 4.282 4.282 4.076 0.206 RESID 31 (R): C 177.804 177.804 178.062 -0.258 RESID 31 (R): CA 58.132 58.132 58.779 -0.646 RESID 31 (R): CB 27.636 27.636 29.979 -2.343 RESID 31 (R): H 8.052 8.052 7.783 0.269 RESID 32 (L): N 119.872 119.872 120.428 -0.556 RESID 32 (L): HA 4.318 4.318 4.172 0.146 RESID 32 (L): C 180.602 180.602 178.925 1.677 RESID 32 (L): CA 56.471 56.471 57.713 -1.242 RESID 32 (L): CB 40.558 40.558 41.820 -1.262 RESID 32 (L): H 8.752 8.752 8.024 0.728 RESID 33 (L): N 124.468 124.468 120.053 4.415 RESID 33 (L): HA 4.301 4.301 3.996 0.305 RESID 33 (L): C 177.992 177.992 178.929 -0.937 RESID 33 (L): CA 56.482 56.482 58.100 -1.618 RESID 33 (L): CB 41.626 41.626 41.572 0.054 RESID 33 (L): H 9.273 9.273 7.658 1.615 RESID 34 (G): N 109.045 109.045 104.764 4.281 RESID 34 (G): C 174.530 174.530 175.646 -1.116 RESID 34 (G): CA 45.447 45.447 47.139 -1.692 RESID 34 (G): H 8.907 8.907 8.412 0.495 RESID 35 (E): N 123.414 123.414 122.379 1.035 RESID 35 (E): HA 4.177 4.177 4.148 0.029 RESID 35 (E): C 178.866 178.866 178.828 0.038 RESID 35 (E): CA 59.564 59.564 58.842 0.722 RESID 35 (E): CB 27.692 27.692 29.529 -1.837 RESID 35 (E): H 8.935 8.935 7.770 1.165 RESID 36 (W): N 124.774 124.774 122.489 2.285 RESID 36 (W): HA 4.604 4.604 4.270 0.334 RESID 36 (W): C 177.618 177.618 177.842 -0.224 RESID 36 (W): CA 58.867 58.867 60.801 -1.934 RESID 36 (W): CB 26.021 26.021 29.299 -3.279 RESID 36 (W): H 8.531 8.531 7.889 0.642 RESID 37 (A): N 123.777 123.777 120.811 2.966 RESID 37 (A): HA 3.403 3.403 3.133 0.270 RESID 37 (A): C 177.427 177.427 179.156 -1.729 RESID 37 (A): CA 53.148 53.148 54.319 -1.171 RESID 37 (A): CB 18.440 18.440 17.896 0.544 RESID 37 (A): H 9.141 9.141 7.840 1.301 RESID 38 (A): N 119.259 119.259 121.231 -1.972 RESID 38 (A): HA 3.523 3.523 3.600 -0.077 RESID 38 (A): C 178.670 178.670 179.542 -0.872 RESID 38 (A): CA 53.882 53.882 55.285 -1.403 RESID 38 (A): CB 17.083 17.083 18.172 -1.089 RESID 38 (A): H 8.788 8.788 8.624 0.164 RESID 39 (G): N 104.011 104.011 107.274 -3.263 RESID 39 (G): C 177.232 177.232 176.884 0.348 RESID 39 (G): CA 45.519 45.519 46.989 -1.470 RESID 39 (G): H 7.756 7.756 7.976 -0.220 RESID 40 (L): N 125.340 125.340 122.201 3.139 RESID 40 (L): HA 4.111 4.111 3.939 0.172 RESID 40 (L): C 178.203 178.203 178.015 0.188 RESID 40 (L): CA 56.123 56.123 57.349 -1.226 RESID 40 (L): CB 40.764 40.764 41.728 -0.965 RESID 40 (L): H 7.511 7.511 7.278 0.233 RESID 41 (L): N 117.234 117.234 116.473 0.761 RESID 41 (L): HA 4.139 4.139 4.210 -0.071 RESID 41 (L): C 176.119 176.119 177.438 -1.319 RESID 41 (L): CA 53.213 53.213 54.461 -1.248 RESID 41 (L): CB 41.092 41.092 42.078 -0.986 RESID 41 (L): H 7.692 7.692 7.398 0.294 RESID 42 (G): N 109.595 109.595 107.464 2.131 RESID 42 (G): C 173.775 173.775 174.069 -0.294 RESID 42 (G): CA 44.409 44.409 45.299 -0.890 RESID 42 (G): H 7.896 7.896 7.758 0.138 RESID 43 (K): N 119.965 119.965 122.633 -2.668 RESID 43 (K): HA 4.737 4.737 4.390 0.347 RESID 43 (K): C 175.246 175.246 175.486 -0.240 RESID 43 (K): CA 54.189 54.189 55.750 -1.561 RESID 43 (K): CB 33.208 33.208 33.005 0.203 RESID 43 (K): H 8.104 8.104 8.031 0.073 RESID 44 (T): N 114.199 114.199 113.153 1.046 RESID 44 (T): HA 4.773 4.773 4.556 0.217 RESID 44 (T): C 174.392 174.392 175.002 -0.610 RESID 44 (T): CA 58.348 58.348 59.947 -1.599 RESID 44 (T): CB 70.921 70.921 71.621 -0.700 RESID 44 (T): H 8.958 8.958 8.221 0.737 RESID 45 (G): N 109.657 109.657 110.073 -0.416 RESID 45 (G): C 175.330 175.330 175.188 0.142 RESID 45 (G): CA 45.315 45.315 46.253 -0.938 RESID 45 (G): H 8.885 8.885 8.474 0.411 RESID 46 (D): N 128.403 128.403 122.182 6.221 RESID 46 (D): HA 4.561 4.561 4.520 0.041 RESID 46 (D): C 177.343 177.343 178.159 -0.816 RESID 46 (D): CA 55.829 55.829 56.892 -1.062 RESID 46 (D): CB 39.039 39.039 40.978 -1.939 RESID 46 (D): H 9.318 9.318 8.538 0.780 RESID 47 (D): N 121.367 121.367 119.793 1.574 RESID 47 (D): HA 4.668 4.668 4.448 0.220 RESID 47 (D): CA 55.545 55.545 57.581 -2.036 RESID 47 (D): CB 39.415 39.415 40.825 -1.411 RESID 47 (D): H 8.521 8.521 7.966 0.555 RESID 48 (A): N 123.210 123.210 122.281 0.929 RESID 48 (A): HA 3.940 3.940 4.149 -0.209 RESID 48 (A): CA 53.331 53.331 55.123 -1.792 RESID 48 (A): CB 16.036 16.036 18.810 -2.774 RESID 48 (A): H 7.262 7.262 7.432 -0.170 RESID 49 (R): N 120.088 120.088 119.060 1.028 RESID 49 (R): HA 4.126 4.126 4.014 0.112 RESID 49 (R): CA 57.876 57.876 59.205 -1.329 RESID 49 (R): CB 28.774 28.774 30.074 -1.300 RESID 49 (R): H 7.805 7.805 7.869 -0.064 RESID 50 (A): N 121.061 121.061 121.427 -0.366 RESID 50 (A): HA 4.218 4.218 4.060 0.158 RESID 50 (A): CA 53.399 53.399 54.694 -1.295 RESID 50 (A): CB 16.672 16.672 18.016 -1.344 RESID 50 (A): H 8.387 8.387 8.468 -0.081 RESID 51 (Y): N 119.264 119.264 121.043 -1.779 RESID 51 (Y): HA 4.231 4.231 4.093 0.138 RESID 51 (Y): C 178.335 178.335 177.274 1.061 RESID 51 (Y): CA 60.493 60.493 60.469 0.024 RESID 51 (Y): CB 37.094 37.094 38.359 -1.265 RESID 51 (Y): H 8.095 8.095 7.939 0.156 RESID 52 (A): N 124.002 124.002 119.983 4.019 RESID 52 (A): HA 3.899 3.899 3.819 0.080 RESID 52 (A): C 178.352 178.352 179.363 -1.011 RESID 52 (A): CA 54.394 54.394 54.019 0.375 RESID 52 (A): CB 16.369 16.369 18.075 -1.706 RESID 52 (A): H 8.651 8.651 8.331 0.320 RESID 53 (L): N 116.593 116.593 117.655 -1.062 RESID 53 (L): HA 4.301 4.301 4.038 0.263 RESID 53 (L): C 177.452 177.452 178.240 -0.788 RESID 53 (L): CA 55.412 55.412 56.825 -1.413 RESID 53 (L): CB 40.510 40.510 41.643 -1.133 RESID 53 (L): H 7.664 7.664 7.422 0.242 RESID 54 (T): N 110.998 110.998 111.581 -0.583 RESID 54 (T): HA 4.401 4.401 4.405 -0.004 RESID 54 (T): CA 61.997 61.997 61.722 0.275 RESID 54 (T): CB 67.988 67.988 69.952 -1.964 RESID 54 (T): H 7.962 7.962 7.516 0.446 RESID 55 (V): N 123.907 123.907 120.522 3.385 RESID 55 (V): HA 3.869 3.869 3.977 -0.108 RESID 55 (V): CA 62.373 62.373 62.312 0.062 RESID 55 (V): CB 29.037 29.037 32.331 -3.294 RESID 55 (V): H 7.217 7.217 7.381 -0.164 RESID 56 (V): N 119.176 119.176 119.440 -0.264 RESID 56 (V): HA 4.300 4.300 4.352 -0.052 RESID 56 (V): CA 55.363 55.363 61.309 -5.946 RESID 56 (V): CB 32.466 32.466 31.917 0.549 RESID 56 (V): H 7.474 7.474 7.444 0.030 RESID 57 (T): N 114.951 114.951 120.354 -5.403 RESID 57 (T): HA 4.509 4.509 4.561 -0.052 RESID 57 (T): CA 60.698 60.698 60.815 -0.117 RESID 57 (T): CB 68.177 68.177 70.159 -1.982 RESID 57 (T): H 7.992 7.992 8.408 -0.416 RESID 58 (S): N 119.820 119.820 116.138 3.682 RESID 58 (S): HA 4.554 4.554 4.784 -0.230 RESID 58 (S): CA 57.409 57.409 59.095 -1.686 RESID 58 (S): CB 62.399 62.399 65.103 -2.704 RESID 58 (S): H 8.473 8.473 8.278 0.195 RESID 59 (D): N 122.199 122.199 124.596 -2.397 RESID 59 (D): HA 4.762 4.762 4.953 -0.191 RESID 59 (D): C 175.459 175.459 174.429 1.030 RESID 59 (D): CA 52.469 52.469 54.409 -1.940 RESID 59 (D): CB 39.455 39.455 42.524 -3.069 RESID 59 (D): H 8.285 8.285 8.356 -0.071 RESID 60 (F): HA 4.182 4.182 4.591 -0.409 RESID 60 (F): CA 59.253 59.253 58.349 0.904 RESID 60 (F): CB 35.163 35.163 41.933 -6.770 RESID 63 (P): HA 4.606 4.606 4.484 0.122 RESID 63 (P): CA 55.716 55.716 63.136 -7.420 RESID 63 (P): CB 30.732 30.732 32.459 -1.727 RESID 64 (G): N 110.382 110.382 109.387 0.995 RESID 64 (G): CA 44.280 44.280 45.563 -1.283 RESID 64 (G): H 8.706 8.706 7.894 0.812 RESID 65 (D): N 121.977 121.977 121.780 0.197 RESID 65 (D): HA 4.663 4.663 4.760 -0.097 RESID 65 (D): CA 55.765 55.765 54.091 1.674 RESID 65 (D): CB 39.579 39.579 42.478 -2.899 RESID 65 (D): H 8.661 8.661 8.595 0.066 RESID 66 (E): N 120.065 120.065 119.380 0.685 RESID 66 (E): HA 4.437 4.437 4.657 -0.220 RESID 66 (E): CA 57.520 57.520 55.703 1.817 RESID 66 (E): CB 27.598 27.598 32.059 -4.461 RESID 66 (E): H 8.643 8.643 7.984 0.659 RESID 67 (D): N 120.033 120.033 121.403 -1.370 RESID 67 (D): HA 4.609 4.609 4.843 -0.234 RESID 67 (D): CA 55.601 55.601 55.197 0.404 RESID 67 (D): CB 39.106 39.106 42.442 -3.336 RESID 67 (D): H 8.272 8.272 8.629 -0.357 RESID 68 (V): N 123.206 123.206 120.672 2.534 RESID 68 (V): HA 3.817 3.817 4.019 -0.202 RESID 68 (V): CA 65.715 65.715 65.369 0.346 RESID 68 (V): CB 30.705 30.705 31.941 -1.236 RESID 68 (V): H 8.045 8.045 8.405 -0.360 RESID 69 (F): N 120.600 120.600 122.109 -1.509 RESID 69 (F): HA 4.158 4.158 4.197 -0.039 RESID 69 (F): CA 61.013 61.013 61.959 -0.946 RESID 69 (F): CB 37.455 37.455 39.103 -1.648 RESID 69 (F): H 8.488 8.488 8.561 -0.073 RESID 70 (R): N 117.820 117.820 119.323 -1.503 RESID 70 (R): HA 3.755 3.755 3.749 0.006 RESID 70 (R): C 178.813 178.813 178.427 0.386 RESID 70 (R): CA 58.184 58.184 60.275 -2.091 RESID 70 (R): CB 28.899 28.899 29.837 -0.938 RESID 70 (R): H 8.611 8.611 8.621 -0.010 RESID 71 (K): N 121.726 121.726 118.482 3.244 RESID 71 (K): HA 4.253 4.253 4.117 0.136 RESID 71 (K): C 177.020 177.020 179.145 -2.125 RESID 71 (K): CA 58.490 58.490 58.855 -0.365 RESID 71 (K): CB 31.216 31.216 31.969 -0.753 RESID 71 (K): H 7.686 7.686 7.569 0.117 RESID 72 (L): N 119.355 119.355 121.115 -1.760 RESID 72 (L): HA 4.051 4.051 4.055 -0.004 RESID 72 (L): C 177.378 177.378 178.914 -1.536 RESID 72 (L): CA 56.317 56.317 58.299 -1.982 RESID 72 (L): CB 41.148 41.148 42.001 -0.853 RESID 72 (L): H 8.215 8.215 7.790 0.425 RESID 73 (A): N 121.106 121.106 120.241 0.865 RESID 73 (A): HA 3.767 3.767 3.837 -0.070 RESID 73 (A): C 179.644 179.644 178.673 0.971 RESID 73 (A): CA 53.263 53.263 54.334 -1.071 RESID 73 (A): CB 15.930 15.930 17.669 -1.739 RESID 73 (A): H 9.143 9.143 8.305 0.838 RESID 74 (A): N 119.383 119.383 120.773 -1.390 RESID 74 (A): HA 4.384 4.384 3.950 0.434 RESID 74 (A): C 179.752 179.752 179.987 -0.235 RESID 74 (A): CA 53.524 53.524 54.501 -0.977 RESID 74 (A): CB 17.094 17.094 18.363 -1.268 RESID 74 (A): H 7.403 7.403 7.807 -0.404 RESID 75 (D): N 120.226 120.226 120.263 -0.037 RESID 75 (D): HA 4.523 4.523 4.430 0.093 RESID 75 (D): C 177.704 177.704 177.511 0.193 RESID 75 (D): CA 55.312 55.312 57.065 -1.753 RESID 75 (D): CB 38.326 38.326 41.367 -3.041 RESID 75 (D): H 8.536 8.536 7.975 0.561 RESID 76 (L): N 115.468 115.468 118.467 -2.999 RESID 76 (L): HA 4.392 4.392 4.227 0.165 RESID 76 (L): C 174.790 174.790 175.781 -0.991 RESID 76 (L): CA 52.624 52.624 53.527 -0.903 RESID 76 (L): CB 39.594 39.594 40.444 -0.850 RESID 76 (L): H 8.612 8.612 8.092 0.520 RESID 77 (E): N 124.725 124.725 121.781 2.944 RESID 77 (E): HA 4.343 4.343 4.071 0.272 RESID 77 (E): C 176.953 176.953 177.348 -0.395 RESID 77 (E): CA 57.345 57.345 57.905 -0.560 RESID 77 (E): CB 27.555 27.555 29.423 -1.868 RESID 77 (E): H 7.158 7.158 7.242 -0.084 RESID 78 (G): N 118.105 118.105 113.370 4.735 RESID 78 (G): C 173.075 173.075 174.891 -1.816 RESID 78 (G): CA 44.269 44.269 45.624 -1.355 RESID 78 (G): H 9.392 9.392 8.676 0.716 RESID 79 (K): N 120.237 120.237 118.517 1.720 RESID 79 (K): HA 4.663 4.663 4.555 0.108 RESID 79 (K): C 175.050 175.050 174.596 0.454 RESID 79 (K): CA 54.683 54.683 55.779 -1.096 RESID 79 (K): CB 33.435 33.435 33.913 -0.478 RESID 79 (K): H 8.809 8.809 8.347 0.462 RESID 80 (A): N 121.135 121.135 121.101 0.034 RESID 80 (A): HA 4.893 4.893 4.780 0.113 RESID 80 (A): C 174.051 174.051 174.510 -0.459 RESID 80 (A): CA 50.289 50.289 51.508 -1.219 RESID 80 (A): CB 20.483 20.483 21.410 -0.927 RESID 80 (A): H 8.169 8.169 7.543 0.626 RESID 81 (D): N 121.569 121.569 118.300 3.269 RESID 81 (D): HA 4.898 4.898 5.084 -0.186 RESID 81 (D): CA 50.397 50.397 53.434 -3.037 RESID 81 (D): CB 40.401 40.401 43.880 -3.479 RESID 81 (D): H 8.330 8.330 8.434 -0.104 RESID 82 (E): N 119.843 119.843 121.529 -1.686 RESID 82 (E): HA 4.185 4.185 3.994 0.191 RESID 82 (E): C 177.350 177.350 178.326 -0.976 RESID 82 (E): CA 59.676 59.676 60.682 -1.006 RESID 82 (E): CB 27.893 27.893 29.503 -1.610 RESID 82 (E): H 8.923 8.923 8.998 -0.075 RESID 83 (E): N 119.348 119.348 116.162 3.186 RESID 83 (E): HA 4.177 4.177 4.208 -0.031 RESID 83 (E): C 178.794 178.794 177.932 0.862 RESID 83 (E): CA 59.082 59.082 58.787 0.295 RESID 83 (E): CB 28.879 28.879 28.924 -0.045 RESID 83 (E): H 8.832 8.832 8.846 -0.014 RESID 84 (T): N 119.892 119.892 116.138 3.754 RESID 84 (T): HA 4.140 4.140 4.208 -0.068 RESID 84 (T): C 176.165 176.165 176.213 -0.048 RESID 84 (T): CA 65.721 65.721 65.716 0.005 RESID 84 (T): CB 66.751 66.751 69.312 -2.561 RESID 84 (T): H 8.576 8.576 7.172 1.404 RESID 85 (I): N 123.655 123.655 122.802 0.853 RESID 85 (I): HA 3.819 3.819 3.604 0.215 RESID 85 (I): C 174.809 174.809 177.392 -2.583 RESID 85 (I): CA 64.891 64.891 65.603 -0.713 RESID 85 (I): CB 37.797 37.797 38.133 -0.336 RESID 85 (I): H 8.572 8.572 8.784 -0.212 RESID 86 (R): N 119.670 119.670 119.840 -0.170 RESID 86 (R): HA 4.186 4.186 3.945 0.241 RESID 86 (R): CA 58.766 58.766 58.724 0.042 RESID 86 (R): CB 28.165 28.165 29.638 -1.473 RESID 86 (R): H 9.092 9.092 8.229 0.863 RESID 87 (A): N 121.431 121.431 121.146 0.285 RESID 87 (A): HA 4.307 4.307 4.326 -0.019 RESID 87 (A): CA 53.558 53.558 53.916 -0.358 RESID 87 (A): CB 16.382 16.382 19.131 -2.749 RESID 87 (A): H 8.242 8.242 7.664 0.578 RESID 88 (K): N 122.742 122.742 119.737 3.005 RESID 88 (K): HA 4.011 4.011 3.814 0.197 RESID 88 (K): CA 55.172 55.172 58.958 -3.786 RESID 88 (K): CB 29.078 29.078 31.898 -2.820 RESID 88 (K): H 8.182 8.182 8.069 0.114 RESID 89 (M): N 118.686 118.686 115.697 2.989 RESID 89 (M): HA 3.854 3.854 4.171 -0.317 RESID 89 (M): CA 59.175 59.175 58.252 0.923 RESID 89 (M): CB 31.697 31.697 32.276 -0.579 RESID 89 (M): H 8.504 8.504 7.668 0.836 RESID 90 (V): N 120.987 120.987 116.757 4.230 RESID 90 (V): HA 3.853 3.853 3.879 -0.026 RESID 90 (V): C 178.017 178.017 178.072 -0.055 RESID 90 (V): CA 64.868 64.868 64.860 0.008 RESID 90 (V): CB 31.054 31.054 31.495 -0.441 RESID 90 (V): H 7.573 7.573 7.738 -0.165 RESID 91 (E): N 124.236 124.236 120.469 3.767 RESID 91 (E): HA 3.802 3.802 4.045 -0.243 RESID 91 (E): C 177.612 177.612 179.337 -1.725 RESID 91 (E): CA 58.414 58.414 59.157 -0.743 RESID 91 (E): CB 30.606 30.606 29.368 1.238 RESID 91 (E): H 8.494 8.494 7.343 1.151 RESID 92 (L): N 114.818 114.818 118.744 -3.926 RESID 92 (L): HA 4.336 4.336 4.345 -0.009 RESID 92 (L): C 177.928 177.928 177.191 0.737 RESID 92 (L): CA 56.351 56.351 54.353 1.998 RESID 92 (L): CB 39.780 39.780 38.468 1.312 RESID 92 (L): H 8.833 8.833 7.812 1.021 RESID 93 (R): N 123.398 123.398 120.540 2.858 RESID 93 (R): HA 3.997 3.997 4.029 -0.032 RESID 93 (R): C 176.350 176.350 177.391 -1.041 RESID 93 (R): CA 58.848 58.848 58.444 0.404 RESID 93 (R): CB 28.592 28.592 29.027 -0.435 RESID 93 (R): H 7.746 7.746 8.111 -0.365 RESID 94 (A): N 122.480 122.480 121.112 1.368 RESID 94 (A): HA 4.261 4.261 4.446 -0.185 RESID 94 (A): C 179.805 179.805 178.940 0.865 RESID 94 (A): CA 54.529 54.529 54.267 0.262 RESID 94 (A): CB 16.423 16.423 18.322 -1.899 RESID 94 (A): H 7.322 7.322 8.226 -0.904 RESID 95 (T): N 116.936 116.936 116.685 0.251 RESID 95 (T): HA 4.045 4.045 3.869 0.175 RESID 95 (T): C 175.007 175.007 176.378 -1.371 RESID 95 (T): CA 64.868 64.868 66.747 -1.879 RESID 95 (T): CB 67.633 67.633 68.243 -0.610 RESID 95 (T): H 8.275 8.275 8.014 0.261 RESID 96 (A): N 123.969 123.969 124.044 -0.075 RESID 96 (A): HA 3.904 3.904 3.967 -0.063 RESID 96 (A): C 178.184 178.184 179.197 -1.013 RESID 96 (A): CA 54.098 54.098 55.149 -1.051 RESID 96 (A): CB 18.118 18.118 18.294 -0.176 RESID 96 (A): H 8.688 8.688 8.315 0.373 RESID 97 (R): N 117.393 117.393 119.364 -1.971 RESID 97 (R): HA 3.857 3.857 4.112 -0.255 RESID 97 (R): C 176.770 176.770 178.368 -1.598 RESID 97 (R): CA 58.669 58.669 59.342 -0.673 RESID 97 (R): CB 28.932 28.932 30.024 -1.092 RESID 97 (R): H 8.073 8.073 7.898 0.175 RESID 98 (E): N 118.029 118.029 119.108 -1.079 RESID 98 (E): HA 4.180 4.180 3.989 0.191 RESID 98 (E): C 178.865 178.865 179.325 -0.460 RESID 98 (E): CA 57.867 57.867 59.688 -1.821 RESID 98 (E): CB 27.704 27.704 29.442 -1.738 RESID 98 (E): H 7.896 7.896 7.778 0.118 RESID 99 (Q): N 119.735 119.735 117.583 2.152 RESID 99 (Q): HA 4.185 4.185 4.070 0.115 RESID 99 (Q): C 178.146 178.146 178.986 -0.840 RESID 99 (Q): CA 57.748 57.748 58.935 -1.187 RESID 99 (Q): CB 27.529 27.529 28.694 -1.165 RESID 99 (Q): H 8.320 8.320 8.166 0.154 RESID 100 (I): N 119.676 119.676 119.781 -0.105 RESID 100 (I): HA 3.993 3.993 3.948 0.045 RESID 100 (I): C 178.315 178.315 178.812 -0.497 RESID 100 (I): CA 60.935 60.935 63.351 -2.416 RESID 100 (I): CB 34.935 34.935 37.212 -2.277 RESID 100 (I): H 8.398 8.398 7.578 0.820 RESID 101 (I): N 120.600 120.600 117.880 2.720 RESID 101 (I): HA 4.027 4.027 3.841 0.186 RESID 101 (I): C 177.006 177.006 177.003 0.003 RESID 101 (I): CA 62.382 62.382 63.878 -1.496 RESID 101 (I): CB 36.195 36.195 37.397 -1.202 RESID 101 (I): H 8.350 8.350 7.699 0.651 RESID 102 (S): N 116.172 116.172 113.885 2.287 RESID 102 (S): HA 4.589 4.589 4.521 0.068 RESID 102 (S): C 173.845 173.845 174.347 -0.502 RESID 102 (S): CA 58.735 58.735 58.841 -0.106 RESID 102 (S): CB 62.254 62.254 63.682 -1.428 RESID 102 (S): H 7.896 7.896 7.738 0.158 RESID 103 (E): N 122.642 122.642 121.101 1.541 RESID 103 (E): HA 4.473 4.473 4.446 0.027 RESID 103 (E): C 175.095 175.095 175.289 -0.194 RESID 103 (E): CA 55.006 55.006 55.602 -0.596 RESID 103 (E): CB 28.770 28.770 30.584 -1.814 RESID 103 (E): H 7.780 7.780 7.538 0.242 N HA C CA CB H RESID 7 (R): 2.681 -0.391 0.930 1.026 -3.114 -0.168 RESID 8 (E): 1.527 -0.179 -0.490 0.825 -2.896 -0.186 RESID 9 (R): 2.455 0.171 -0.905 -1.300 -1.613 0.085 RESID 10 (A): 0.791 -0.132 0.811 0.589 0.445 -0.289 RESID 11 (H): 2.340 0.242 -0.187 -0.817 -2.041 0.492 RESID 12 (E): 0.303 0.412 0.469 -0.923 -0.249 0.061 RESID 13 (A): -0.818 0.408 1.388 0.113 -0.254 -0.197 RESID 14 (K): 4.631 -0.291 -0.304 -0.043 -2.632 0.294 RESID 15 (F): -1.894 0.201 -0.073 -1.756 -1.396 0.213 RESID 16 (A): 2.695 -0.076 1.793 0.188 -0.773 0.231 RESID 17 (H): -3.930 0.204 ----- -2.175 -4.396 -0.300 RESID 18 (D): -0.397 -0.141 ----- -0.550 -3.592 -0.096 RESID 19 (A): 3.170 -0.038 ----- -0.528 -2.447 0.045 RESID 20 (E): 0.552 0.225 ----- -2.013 -1.573 -0.272 RESID 21 (L): 5.725 -0.192 ----- -0.642 -2.012 -0.086 RESID 22 (N): 0.148 0.417 ----- 0.491 -0.936 0.639 RESID 23 (F): 0.721 0.430 ----- -2.130 -1.487 -0.124 RESID 24 (K): 3.245 0.136 0.440 -1.037 0.247 0.191 RESID 25 (A): 2.916 0.009 0.363 -0.112 -1.480 0.697 RESID 26 (E): 5.555 -0.073 1.448 1.060 -1.697 0.501 RESID 27 (A): -0.335 -0.228 4.504 1.200 -3.356 0.328 RESID 28 (R): -1.549 0.019 -1.042 -1.596 -1.784 -0.437 RESID 29 (R): 2.010 -0.240 ----- -0.707 -0.012 0.542 RESID 30 (N): 5.710 0.041 -0.701 -0.713 -2.769 0.088 RESID 31 (R): 1.728 0.206 -0.258 -0.646 -2.343 0.269 RESID 32 (L): -0.556 0.146 1.677 -1.242 -1.262 0.728 RESID 33 (L): 4.415 0.305 -0.937 -1.618 0.054 1.615 RESID 34 (G): 4.281 ----- -1.116 -1.692 ----- 0.495 RESID 35 (E): 1.035 0.029 0.038 0.722 -1.837 1.165 RESID 36 (W): 2.285 0.334 -0.224 -1.934 -3.279 0.642 RESID 37 (A): 2.966 0.270 -1.729 -1.171 0.544 1.301 RESID 38 (A): -1.972 -0.077 -0.872 -1.403 -1.089 0.164 RESID 39 (G): -3.263 ----- 0.348 -1.470 ----- -0.220 RESID 40 (L): 3.139 0.172 0.188 -1.226 -0.965 0.233 RESID 41 (L): 0.761 -0.071 -1.319 -1.248 -0.986 0.294 RESID 42 (G): 2.131 ----- -0.294 -0.890 ----- 0.138 RESID 43 (K): -2.668 0.347 -0.240 -1.561 0.203 0.073 RESID 44 (T): 1.046 0.217 -0.610 -1.599 -0.700 0.737 RESID 45 (G): -0.416 ----- 0.142 -0.938 ----- 0.411 RESID 46 (D): 6.221 0.041 -0.816 -1.062 -1.939 0.780 RESID 47 (D): 1.574 0.220 ----- -2.036 -1.411 0.555 RESID 48 (A): 0.929 -0.209 ----- -1.792 -2.774 -0.170 RESID 49 (R): 1.028 0.112 ----- -1.329 -1.300 -0.064 RESID 50 (A): -0.366 0.158 ----- -1.295 -1.344 -0.081 RESID 51 (Y): -1.779 0.138 1.061 0.024 -1.265 0.156 RESID 52 (A): 4.019 0.080 -1.011 0.375 -1.706 0.320 RESID 53 (L): -1.062 0.263 -0.788 -1.413 -1.133 0.242 RESID 54 (T): -0.583 -0.004 ----- 0.275 -1.964 0.446 RESID 55 (V): 3.385 -0.108 ----- 0.062 -3.294 -0.164 RESID 56 (V): -0.264 -0.052 ----- -5.946 0.549 0.030 RESID 57 (T): -5.403 -0.052 ----- -0.117 -1.982 -0.416 RESID 58 (S): 3.682 -0.230 ----- -1.686 -2.704 0.195 RESID 59 (D): -2.397 -0.191 1.030 -1.940 -3.069 -0.071 RESID 60 (F): ----- -0.409 ----- 0.904 -6.770 ----- RESID 63 (P): ----- 0.122 ----- -7.420 -1.727 ----- RESID 64 (G): 0.995 ----- ----- -1.283 ----- 0.812 RESID 65 (D): 0.197 -0.097 ----- 1.674 -2.899 0.066 RESID 66 (E): 0.685 -0.220 ----- 1.817 -4.461 0.659 RESID 67 (D): -1.370 -0.234 ----- 0.404 -3.336 -0.357 RESID 68 (V): 2.534 -0.202 ----- 0.346 -1.236 -0.360 RESID 69 (F): -1.509 -0.039 ----- -0.946 -1.648 -0.073 RESID 70 (R): -1.503 0.006 0.386 -2.091 -0.938 -0.010 RESID 71 (K): 3.244 0.136 -2.125 -0.365 -0.753 0.117 RESID 72 (L): -1.760 -0.004 -1.536 -1.982 -0.853 0.425 RESID 73 (A): 0.865 -0.070 0.971 -1.071 -1.739 0.838 RESID 74 (A): -1.390 0.434 -0.235 -0.977 -1.268 -0.404 RESID 75 (D): -0.037 0.093 0.193 -1.753 -3.041 0.561 RESID 76 (L): -2.999 0.165 -0.991 -0.903 -0.850 0.520 RESID 77 (E): 2.944 0.272 -0.395 -0.560 -1.868 -0.084 RESID 78 (G): 4.735 ----- -1.816 -1.355 ----- 0.716 RESID 79 (K): 1.720 0.108 0.454 -1.096 -0.478 0.462 RESID 80 (A): 0.034 0.113 -0.459 -1.219 -0.927 0.626 RESID 81 (D): 3.269 -0.186 ----- -3.037 -3.479 -0.104 RESID 82 (E): -1.686 0.191 -0.976 -1.006 -1.610 -0.075 RESID 83 (E): 3.186 -0.031 0.862 0.295 -0.045 -0.014 RESID 84 (T): 3.754 -0.068 -0.048 0.005 -2.561 1.404 RESID 85 (I): 0.853 0.215 -2.583 -0.713 -0.336 -0.212 RESID 86 (R): -0.170 0.241 ----- 0.042 -1.473 0.863 RESID 87 (A): 0.285 -0.019 ----- -0.358 -2.749 0.578 RESID 88 (K): 3.005 0.197 ----- -3.786 -2.820 0.114 RESID 89 (M): 2.989 -0.317 ----- 0.923 -0.579 0.836 RESID 90 (V): 4.230 -0.026 -0.055 0.008 -0.441 -0.165 RESID 91 (E): 3.767 -0.243 -1.725 -0.743 1.238 1.151 RESID 92 (L): -3.926 -0.009 0.737 1.998 1.312 1.021 RESID 93 (R): 2.858 -0.032 -1.041 0.404 -0.435 -0.365 RESID 94 (A): 1.368 -0.185 0.865 0.262 -1.899 -0.904 RESID 95 (T): 0.251 0.175 -1.371 -1.879 -0.610 0.261 RESID 96 (A): -0.075 -0.063 -1.013 -1.051 -0.176 0.373 RESID 97 (R): -1.971 -0.255 -1.598 -0.673 -1.092 0.175 RESID 98 (E): -1.079 0.191 -0.460 -1.821 -1.738 0.118 RESID 99 (Q): 2.152 0.115 -0.840 -1.187 -1.165 0.154 RESID 100 (I): -0.105 0.045 -0.497 -2.416 -2.277 0.820 RESID 101 (I): 2.720 0.186 0.003 -1.496 -1.202 0.651 RESID 102 (S): 2.287 0.068 -0.502 -0.106 -1.428 0.158 RESID 103 (E): 1.541 0.027 -0.194 -0.596 -1.814 0.242 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 94 Average Difference: -1.055 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 90 Average Difference: -0.040 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 65 Average Difference: 0.204 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 96 Average Difference: 0.861 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 2.032 ppm Count: 90 Average Difference: 1.567 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 94 Average Difference: -0.256 +/- 0.450 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.996 -0.448 RESID 4 (F): HA 4.680 4.680 4.908 -0.228 RESID 4 (F): CA 57.087 57.087 56.881 0.206 RESID 4 (F): CB 38.126 38.126 39.713 -1.587 RESID 4 (F): H 8.328 8.328 7.549 0.779 RESID 7 (R): N 121.962 121.962 121.999 -0.037 RESID 7 (R): HA 4.265 4.265 4.411 -0.146 RESID 7 (R): C 176.683 176.683 175.639 1.044 RESID 7 (R): CA 56.502 56.502 55.898 0.604 RESID 7 (R): CB 28.840 28.840 30.555 -1.715 RESID 7 (R): H 8.339 8.339 8.162 0.177 RESID 8 (E): N 121.095 121.095 124.242 -3.147 RESID 8 (E): HA 4.233 4.233 4.369 -0.136 RESID 8 (E): C 176.964 176.964 177.135 -0.171 RESID 8 (E): CA 57.517 57.517 55.465 2.052 RESID 8 (E): CB 27.744 27.744 30.811 -3.067 RESID 8 (E): H 8.384 8.384 8.547 -0.163 RESID 9 (R): N 121.320 121.320 119.922 1.398 RESID 9 (R): HA 4.310 4.310 4.258 0.052 RESID 9 (R): C 176.563 176.563 176.461 0.102 RESID 9 (R): CA 56.233 56.233 55.995 0.238 RESID 9 (R): CB 28.977 28.977 30.646 -1.669 RESID 9 (R): H 8.291 8.291 8.288 0.003 RESID 10 (A): N 123.900 123.900 122.611 1.289 RESID 10 (A): HA 4.333 4.333 4.413 -0.080 RESID 10 (A): C 178.129 178.129 176.693 1.436 RESID 10 (A): CA 52.348 52.348 52.161 0.187 RESID 10 (A): CB 17.396 17.396 18.064 -0.668 RESID 10 (A): H 8.225 8.225 8.539 -0.314 RESID 11 (H): N 117.829 117.829 113.992 3.837 RESID 11 (H): HA 4.740 4.740 4.247 0.493 RESID 11 (H): C 175.013 175.013 174.455 0.558 RESID 11 (H): CA 55.041 55.041 56.499 -1.458 RESID 11 (H): CB 27.391 27.391 28.818 -1.427 RESID 11 (H): H 8.500 8.500 7.581 0.919 RESID 12 (E): N 121.398 121.398 120.507 0.891 RESID 12 (E): HA 4.326 4.326 3.997 0.329 RESID 12 (E): C 176.808 176.808 176.518 0.290 RESID 12 (E): CA 56.517 56.517 56.691 -0.173 RESID 12 (E): CB 28.289 28.289 28.606 -0.317 RESID 12 (E): H 8.456 8.456 8.212 0.244 RESID 13 (A): N 124.231 124.231 125.932 -1.701 RESID 13 (A): HA 4.309 4.309 4.014 0.295 RESID 13 (A): C 178.197 178.197 177.021 1.176 RESID 13 (A): CA 53.511 53.511 53.329 0.182 RESID 13 (A): CB 17.174 17.174 17.870 -0.696 RESID 13 (A): H 8.444 8.444 8.753 -0.309 RESID 14 (K): N 120.159 120.159 117.477 2.682 RESID 14 (K): HA 4.257 4.257 4.486 -0.229 RESID 14 (K): C 176.757 176.757 177.403 -0.646 RESID 14 (K): CA 56.461 56.461 57.260 -0.799 RESID 14 (K): CB 31.191 31.191 33.419 -2.228 RESID 14 (K): H 8.136 8.136 7.668 0.468 RESID 15 (F): N 118.588 118.588 118.206 0.382 RESID 15 (F): HA 4.527 4.527 4.473 0.054 RESID 15 (F): C 175.635 175.635 176.492 -0.857 RESID 15 (F): CA 57.992 57.992 57.885 0.107 RESID 15 (F): CB 37.908 37.908 38.801 -0.893 RESID 15 (F): H 7.998 7.998 8.584 -0.586 RESID 16 (A): N 122.847 122.847 120.374 2.473 RESID 16 (A): HA 4.317 4.317 4.509 -0.192 RESID 16 (A): C 177.641 177.641 176.396 1.245 RESID 16 (A): CA 52.317 52.317 52.261 0.056 RESID 16 (A): CB 17.378 17.378 19.217 -1.839 RESID 16 (A): H 8.172 8.172 7.838 0.334 RESID 17 (H): N 115.904 115.904 117.945 -2.041 RESID 17 (H): HA 4.839 4.839 4.660 0.179 RESID 17 (H): CA 54.594 54.594 56.060 -1.466 RESID 17 (H): CB 27.532 27.532 32.540 -5.008 RESID 17 (H): H 8.218 8.218 7.809 0.409 RESID 18 (D): N 121.432 121.432 119.070 2.362 RESID 18 (D): HA 4.758 4.758 4.399 0.359 RESID 18 (D): CA 53.004 53.004 54.795 -1.791 RESID 18 (D): CB 39.571 39.571 40.911 -1.340 RESID 18 (D): H 8.103 8.103 7.989 0.114 RESID 19 (A): N 126.628 126.628 121.213 5.415 RESID 19 (A): HA 4.303 4.303 4.346 -0.043 RESID 19 (A): CA 53.177 53.177 52.612 0.565 RESID 19 (A): CB 17.231 17.231 19.694 -2.463 RESID 19 (A): H 8.588 8.588 8.126 0.462 RESID 20 (E): N 119.826 119.826 120.300 -0.474 RESID 20 (E): HA 4.314 4.314 4.024 0.290 RESID 20 (E): CA 57.403 57.403 59.444 -2.041 RESID 20 (E): CB 27.780 27.780 29.198 -1.418 RESID 20 (E): H 8.391 8.391 8.748 -0.357 RESID 21 (L): N 122.268 122.268 118.397 3.871 RESID 21 (L): HA 4.179 4.179 4.291 -0.112 RESID 21 (L): CA 56.531 56.531 57.065 -0.534 RESID 21 (L): CB 40.255 40.255 41.697 -1.442 RESID 21 (L): H 8.134 8.134 8.151 -0.017 RESID 22 (N): N 118.005 118.005 118.653 -0.648 RESID 22 (N): HA 4.665 4.665 3.465 1.200 RESID 22 (N): CA 55.493 55.493 55.509 -0.016 RESID 22 (N): CB 37.084 37.084 37.917 -0.834 RESID 22 (N): H 8.456 8.456 7.366 1.090 RESID 23 (F): N 121.379 121.379 121.250 0.129 RESID 23 (F): HA 4.509 4.509 4.059 0.450 RESID 23 (F): CA 59.496 59.496 61.369 -1.873 RESID 23 (F): CB 37.380 37.380 39.172 -1.792 RESID 23 (F): H 8.453 8.453 8.521 -0.068 RESID 24 (K): N 120.674 120.674 118.025 2.649 RESID 24 (K): HA 4.191 4.191 3.933 0.258 RESID 24 (K): C 179.309 179.309 177.883 1.426 RESID 24 (K): CA 58.132 58.132 59.453 -1.321 RESID 24 (K): CB 31.828 31.828 32.507 -0.679 RESID 24 (K): H 8.504 8.504 7.682 0.822 RESID 25 (A): N 123.584 123.584 119.559 4.025 RESID 25 (A): HA 4.146 4.146 4.209 -0.063 RESID 25 (A): C 178.243 178.243 179.934 -1.691 RESID 25 (A): CA 53.760 53.760 54.629 -0.869 RESID 25 (A): CB 16.827 16.827 19.031 -2.204 RESID 25 (A): H 8.841 8.841 7.458 1.383 RESID 26 (E): N 122.239 122.239 116.298 5.941 RESID 26 (E): HA 4.083 4.083 3.997 0.086 RESID 26 (E): C 177.265 177.265 176.092 1.173 RESID 26 (E): CA 57.850 57.850 57.563 0.287 RESID 26 (E): CB 28.891 28.891 29.619 -0.728 RESID 26 (E): H 8.482 8.482 7.618 0.864 RESID 27 (A): N 122.124 122.124 120.642 1.482 RESID 27 (A): HA 4.352 4.352 4.505 -0.153 RESID 27 (A): C 180.552 180.552 176.401 4.151 RESID 27 (A): CA 53.519 53.519 51.437 2.082 RESID 27 (A): CB 16.410 16.410 18.795 -2.385 RESID 27 (A): H 8.043 8.043 7.524 0.519 RESID 28 (R): N 120.375 120.375 117.703 2.672 RESID 28 (R): HA 4.441 4.441 4.436 0.005 RESID 28 (R): C 176.309 176.309 177.905 -1.596 RESID 28 (R): CA 55.369 55.369 56.077 -0.708 RESID 28 (R): CB 28.480 28.480 30.958 -2.478 RESID 28 (R): H 8.101 8.101 8.276 -0.175 RESID 29 (R): N 122.734 122.734 119.995 2.739 RESID 29 (R): HA 3.743 3.743 3.983 -0.240 RESID 29 (R): CA 58.672 58.672 60.005 -1.333 RESID 29 (R): CB 29.051 29.051 29.881 -0.830 RESID 29 (R): H 8.901 8.901 8.035 0.866 RESID 30 (N): N 119.961 119.961 115.267 4.694 RESID 30 (N): HA 4.634 4.634 4.701 -0.067 RESID 30 (N): C 175.888 175.888 176.335 -0.447 RESID 30 (N): CA 55.147 55.147 55.053 0.094 RESID 30 (N): CB 35.418 35.418 38.068 -2.650 RESID 30 (N): H 8.429 8.429 8.497 -0.068 RESID 31 (R): N 123.400 123.400 119.059 4.341 RESID 31 (R): HA 4.282 4.282 4.190 0.092 RESID 31 (R): C 177.804 177.804 176.238 1.566 RESID 31 (R): CA 58.132 58.132 57.877 0.256 RESID 31 (R): CB 27.636 27.636 30.158 -2.522 RESID 31 (R): H 8.052 8.052 7.632 0.420 RESID 32 (L): N 119.872 119.872 113.188 6.684 RESID 32 (L): HA 4.318 4.318 4.857 -0.539 RESID 32 (L): C 180.602 180.602 177.271 3.331 RESID 32 (L): CA 56.471 56.471 53.723 2.748 RESID 32 (L): CB 40.558 40.558 42.026 -1.468 RESID 32 (L): H 8.752 8.752 7.347 1.405 RESID 33 (L): N 124.468 124.468 123.166 1.302 RESID 33 (L): HA 4.301 4.301 4.207 0.094 RESID 33 (L): C 177.992 177.992 178.443 -0.451 RESID 33 (L): CA 56.482 56.482 57.561 -1.079 RESID 33 (L): CB 41.626 41.626 41.796 -0.170 RESID 33 (L): H 9.273 9.273 7.464 1.809 RESID 34 (G): N 109.045 109.045 106.878 2.167 RESID 34 (G): C 174.530 174.530 175.812 -1.282 RESID 34 (G): CA 45.447 45.447 47.365 -1.918 RESID 34 (G): H 8.907 8.907 8.771 0.136 RESID 35 (E): N 123.414 123.414 120.856 2.558 RESID 35 (E): HA 4.177 4.177 4.220 -0.043 RESID 35 (E): C 178.866 178.866 178.906 -0.040 RESID 35 (E): CA 59.564 59.564 58.712 0.852 RESID 35 (E): CB 27.692 27.692 29.330 -1.638 RESID 35 (E): H 8.935 8.935 7.888 1.047 RESID 36 (W): N 124.774 124.774 122.740 2.034 RESID 36 (W): HA 4.604 4.604 4.345 0.259 RESID 36 (W): C 177.618 177.618 177.603 0.015 RESID 36 (W): CA 58.867 58.867 60.415 -1.548 RESID 36 (W): CB 26.021 26.021 29.068 -3.047 RESID 36 (W): H 8.531 8.531 7.683 0.848 RESID 37 (A): N 123.777 123.777 121.063 2.714 RESID 37 (A): HA 3.403 3.403 3.039 0.364 RESID 37 (A): C 177.427 177.427 179.021 -1.594 RESID 37 (A): CA 53.148 53.148 54.090 -0.942 RESID 37 (A): CB 18.440 18.440 17.787 0.653 RESID 37 (A): H 9.141 9.141 7.679 1.462 RESID 38 (A): N 119.259 119.259 121.158 -1.899 RESID 38 (A): HA 3.523 3.523 3.629 -0.106 RESID 38 (A): C 178.670 178.670 179.367 -0.697 RESID 38 (A): CA 53.882 53.882 55.182 -1.300 RESID 38 (A): CB 17.083 17.083 18.152 -1.069 RESID 38 (A): H 8.788 8.788 8.524 0.264 RESID 39 (G): N 104.011 104.011 106.241 -2.230 RESID 39 (G): C 177.232 177.232 176.056 1.176 RESID 39 (G): CA 45.519 45.519 46.924 -1.405 RESID 39 (G): H 7.756 7.756 7.861 -0.105 RESID 40 (L): N 125.340 125.340 120.942 4.398 RESID 40 (L): HA 4.111 4.111 4.009 0.102 RESID 40 (L): C 178.203 178.203 178.053 0.150 RESID 40 (L): CA 56.123 56.123 56.814 -0.691 RESID 40 (L): CB 40.764 40.764 41.535 -0.771 RESID 40 (L): H 7.511 7.511 7.147 0.364 RESID 41 (L): N 117.234 117.234 116.024 1.210 RESID 41 (L): HA 4.139 4.139 4.123 0.016 RESID 41 (L): C 176.119 176.119 177.748 -1.629 RESID 41 (L): CA 53.213 53.213 55.418 -2.205 RESID 41 (L): CB 41.092 41.092 42.093 -1.001 RESID 41 (L): H 7.692 7.692 7.671 0.021 RESID 42 (G): N 109.595 109.595 106.306 3.289 RESID 42 (G): C 173.775 173.775 173.575 0.200 RESID 42 (G): CA 44.409 44.409 45.158 -0.749 RESID 42 (G): H 7.896 7.896 7.411 0.485 RESID 43 (K): N 119.965 119.965 120.089 -0.124 RESID 43 (K): HA 4.737 4.737 4.658 0.079 RESID 43 (K): C 175.246 175.246 175.248 -0.002 RESID 43 (K): CA 54.189 54.189 54.654 -0.465 RESID 43 (K): CB 33.208 33.208 34.150 -0.942 RESID 43 (K): H 8.104 8.104 7.930 0.174 RESID 44 (T): N 114.199 114.199 112.010 2.189 RESID 44 (T): HA 4.773 4.773 4.666 0.107 RESID 44 (T): C 174.392 174.392 175.033 -0.641 RESID 44 (T): CA 58.348 58.348 59.700 -1.353 RESID 44 (T): CB 70.921 70.921 71.501 -0.580 RESID 44 (T): H 8.958 8.958 8.009 0.949 RESID 45 (G): N 109.657 109.657 110.317 -0.660 RESID 45 (G): C 175.330 175.330 175.100 0.230 RESID 45 (G): CA 45.315 45.315 46.469 -1.155 RESID 45 (G): H 8.885 8.885 8.722 0.163 RESID 46 (D): N 128.403 128.403 124.058 4.345 RESID 46 (D): HA 4.561 4.561 4.582 -0.021 RESID 46 (D): C 177.343 177.343 177.663 -0.320 RESID 46 (D): CA 55.829 55.829 55.878 -0.049 RESID 46 (D): CB 39.039 39.039 40.753 -1.714 RESID 46 (D): H 9.318 9.318 8.571 0.747 RESID 47 (D): N 121.367 121.367 119.944 1.423 RESID 47 (D): HA 4.668 4.668 4.432 0.236 RESID 47 (D): CA 55.545 55.545 57.338 -1.793 RESID 47 (D): CB 39.415 39.415 40.956 -1.541 RESID 47 (D): H 8.521 8.521 7.933 0.588 RESID 48 (A): N 123.210 123.210 121.869 1.341 RESID 48 (A): HA 3.940 3.940 4.061 -0.121 RESID 48 (A): CA 53.331 53.331 55.019 -1.688 RESID 48 (A): CB 16.036 16.036 18.663 -2.627 RESID 48 (A): H 7.262 7.262 7.403 -0.141 RESID 49 (R): N 120.088 120.088 120.412 -0.324 RESID 49 (R): HA 4.126 4.126 4.005 0.121 RESID 49 (R): CA 57.876 57.876 59.487 -1.611 RESID 49 (R): CB 28.774 28.774 30.410 -1.635 RESID 49 (R): H 7.805 7.805 8.282 -0.477 RESID 50 (A): N 121.061 121.061 120.065 0.996 RESID 50 (A): HA 4.218 4.218 4.098 0.120 RESID 50 (A): CA 53.399 53.399 54.913 -1.514 RESID 50 (A): CB 16.672 16.672 18.011 -1.339 RESID 50 (A): H 8.387 8.387 7.870 0.517 RESID 51 (Y): N 119.264 119.264 121.120 -1.856 RESID 51 (Y): HA 4.231 4.231 4.056 0.175 RESID 51 (Y): C 178.335 178.335 177.636 0.699 RESID 51 (Y): CA 60.493 60.493 60.983 -0.490 RESID 51 (Y): CB 37.094 37.094 38.294 -1.200 RESID 51 (Y): H 8.095 8.095 7.678 0.417 RESID 52 (A): N 124.002 124.002 120.349 3.653 RESID 52 (A): HA 3.899 3.899 3.936 -0.037 RESID 52 (A): C 178.352 178.352 178.939 -0.587 RESID 52 (A): CA 54.394 54.394 54.579 -0.185 RESID 52 (A): CB 16.369 16.369 18.479 -2.110 RESID 52 (A): H 8.651 8.651 8.505 0.146 RESID 53 (L): N 116.593 116.593 115.803 0.790 RESID 53 (L): HA 4.301 4.301 4.279 0.022 RESID 53 (L): C 177.452 177.452 178.576 -1.124 RESID 53 (L): CA 55.412 55.412 56.245 -0.833 RESID 53 (L): CB 40.510 40.510 42.086 -1.576 RESID 53 (L): H 7.664 7.664 7.608 0.056 RESID 54 (T): N 110.998 110.998 113.527 -2.529 RESID 54 (T): HA 4.401 4.401 4.308 0.093 RESID 54 (T): CA 61.997 61.997 63.226 -1.229 RESID 54 (T): CB 67.988 67.988 69.790 -1.802 RESID 54 (T): H 7.962 7.962 7.538 0.424 RESID 55 (V): N 123.907 123.907 125.313 -1.406 RESID 55 (V): HA 3.869 3.869 4.076 -0.207 RESID 55 (V): CA 62.373 62.373 63.182 -0.809 RESID 55 (V): CB 29.037 29.037 30.888 -1.851 RESID 55 (V): H 7.217 7.217 7.524 -0.307 RESID 56 (V): N 119.176 119.176 128.311 -9.135 RESID 56 (V): HA 4.300 4.300 4.449 -0.149 RESID 56 (V): CA 55.363 55.363 61.488 -6.125 RESID 56 (V): CB 32.466 32.466 34.772 -2.306 RESID 56 (V): H 7.474 7.474 7.872 -0.398 RESID 57 (T): N 114.951 114.951 119.958 -5.007 RESID 57 (T): HA 4.509 4.509 4.400 0.109 RESID 57 (T): CA 60.698 60.698 62.369 -1.671 RESID 57 (T): CB 68.177 68.177 69.091 -0.914 RESID 57 (T): H 7.992 7.992 8.344 -0.352 RESID 58 (S): N 119.820 119.820 117.300 2.520 RESID 58 (S): HA 4.554 4.554 4.473 0.081 RESID 58 (S): CA 57.409 57.409 58.674 -1.265 RESID 58 (S): CB 62.399 62.399 63.634 -1.235 RESID 58 (S): H 8.473 8.473 8.203 0.270 RESID 59 (D): N 122.199 122.199 118.454 3.745 RESID 59 (D): HA 4.762 4.762 4.450 0.312 RESID 59 (D): C 175.459 175.459 174.757 0.702 RESID 59 (D): CA 52.469 52.469 53.324 -0.855 RESID 59 (D): CB 39.455 39.455 42.663 -3.208 RESID 59 (D): H 8.285 8.285 8.174 0.111 RESID 60 (F): HA 4.182 4.182 4.967 -0.785 RESID 60 (F): CA 59.253 59.253 55.483 3.770 RESID 60 (F): CB 35.163 35.163 37.219 -2.056 RESID 63 (P): HA 4.606 4.606 4.686 -0.080 RESID 63 (P): CA 55.716 55.716 62.920 -7.204 RESID 63 (P): CB 30.732 30.732 32.498 -1.766 RESID 64 (G): N 110.382 110.382 109.374 1.008 RESID 64 (G): CA 44.280 44.280 46.217 -1.937 RESID 64 (G): H 8.706 8.706 8.652 0.054 RESID 65 (D): N 121.977 121.977 121.533 0.444 RESID 65 (D): HA 4.663 4.663 4.772 -0.110 RESID 65 (D): CA 55.765 55.765 54.403 1.362 RESID 65 (D): CB 39.579 39.579 40.788 -1.209 RESID 65 (D): H 8.661 8.661 8.163 0.498 RESID 66 (E): N 120.065 120.065 122.239 -2.174 RESID 66 (E): HA 4.437 4.437 4.234 0.203 RESID 66 (E): CA 57.520 57.520 57.320 0.200 RESID 66 (E): CB 27.598 27.598 30.144 -2.546 RESID 66 (E): H 8.643 8.643 8.858 -0.215 RESID 67 (D): N 120.033 120.033 120.016 0.017 RESID 67 (D): HA 4.609 4.609 4.465 0.144 RESID 67 (D): CA 55.601 55.601 54.902 0.699 RESID 67 (D): CB 39.106 39.106 41.279 -2.173 RESID 67 (D): H 8.272 8.272 7.275 0.997 RESID 68 (V): N 123.206 123.206 120.718 2.488 RESID 68 (V): HA 3.817 3.817 3.676 0.141 RESID 68 (V): CA 65.715 65.715 64.651 1.064 RESID 68 (V): CB 30.705 30.705 31.945 -1.240 RESID 68 (V): H 8.045 8.045 8.087 -0.042 RESID 69 (F): N 120.600 120.600 113.678 6.922 RESID 69 (F): HA 4.158 4.158 4.603 -0.445 RESID 69 (F): CA 61.013 61.013 58.008 3.005 RESID 69 (F): CB 37.455 37.455 37.832 -0.377 RESID 69 (F): H 8.488 8.488 6.618 1.870 RESID 70 (R): N 117.820 117.820 122.512 -4.692 RESID 70 (R): HA 3.755 3.755 3.987 -0.232 RESID 70 (R): C 178.813 178.813 178.101 0.712 RESID 70 (R): CA 58.184 58.184 59.847 -1.663 RESID 70 (R): CB 28.899 28.899 30.058 -1.159 RESID 70 (R): H 8.611 8.611 7.662 0.949 RESID 71 (K): N 121.726 121.726 116.178 5.548 RESID 71 (K): HA 4.253 4.253 4.182 0.071 RESID 71 (K): C 177.020 177.020 176.987 0.033 RESID 71 (K): CA 58.490 58.490 57.939 0.551 RESID 71 (K): CB 31.216 31.216 31.689 -0.473 RESID 71 (K): H 7.686 7.686 8.367 -0.681 RESID 72 (L): N 119.355 119.355 119.058 0.297 RESID 72 (L): HA 4.051 4.051 4.612 -0.561 RESID 72 (L): C 177.378 177.378 177.321 0.057 RESID 72 (L): CA 56.317 56.317 55.453 0.864 RESID 72 (L): CB 41.148 41.148 43.441 -2.293 RESID 72 (L): H 8.215 8.215 7.633 0.582 RESID 73 (A): N 121.106 121.106 121.802 -0.696 RESID 73 (A): HA 3.767 3.767 3.964 -0.197 RESID 73 (A): C 179.644 179.644 179.059 0.585 RESID 73 (A): CA 53.263 53.263 55.269 -2.006 RESID 73 (A): CB 15.930 15.930 18.712 -2.782 RESID 73 (A): H 9.143 9.143 8.588 0.555 RESID 74 (A): N 119.383 119.383 117.282 2.101 RESID 74 (A): HA 4.384 4.384 4.113 0.271 RESID 74 (A): C 179.752 179.752 179.353 0.399 RESID 74 (A): CA 53.524 53.524 54.056 -0.532 RESID 74 (A): CB 17.094 17.094 18.657 -1.563 RESID 74 (A): H 7.403 7.403 7.608 -0.205 RESID 75 (D): N 120.226 120.226 118.509 1.717 RESID 75 (D): HA 4.523 4.523 4.627 -0.104 RESID 75 (D): C 177.704 177.704 176.589 1.115 RESID 75 (D): CA 55.312 55.312 56.143 -0.831 RESID 75 (D): CB 38.326 38.326 41.531 -3.205 RESID 75 (D): H 8.536 8.536 7.825 0.711 RESID 76 (L): N 115.468 115.468 119.159 -3.691 RESID 76 (L): HA 4.392 4.392 4.531 -0.139 RESID 76 (L): C 174.790 174.790 175.242 -0.452 RESID 76 (L): CA 52.624 52.624 53.047 -0.423 RESID 76 (L): CB 39.594 39.594 41.509 -1.915 RESID 76 (L): H 8.612 8.612 7.443 1.169 RESID 77 (E): N 124.725 124.725 122.315 2.410 RESID 77 (E): HA 4.343 4.343 4.095 0.248 RESID 77 (E): C 176.953 176.953 177.721 -0.768 RESID 77 (E): CA 57.345 57.345 57.991 -0.646 RESID 77 (E): CB 27.555 27.555 29.524 -1.969 RESID 77 (E): H 7.158 7.158 7.793 -0.635 RESID 78 (G): N 118.105 118.105 114.849 3.256 RESID 78 (G): C 173.075 173.075 174.842 -1.767 RESID 78 (G): CA 44.269 44.269 45.923 -1.654 RESID 78 (G): H 9.392 9.392 8.802 0.590 RESID 79 (K): N 120.237 120.237 118.592 1.645 RESID 79 (K): HA 4.663 4.663 4.582 0.081 RESID 79 (K): C 175.050 175.050 174.848 0.202 RESID 79 (K): CA 54.683 54.683 55.826 -1.143 RESID 79 (K): CB 33.435 33.435 33.806 -0.371 RESID 79 (K): H 8.809 8.809 8.441 0.368 RESID 80 (A): N 121.135 121.135 121.128 0.007 RESID 80 (A): HA 4.893 4.893 4.716 0.177 RESID 80 (A): C 174.051 174.051 174.441 -0.390 RESID 80 (A): CA 50.289 50.289 51.575 -1.286 RESID 80 (A): CB 20.483 20.483 21.096 -0.613 RESID 80 (A): H 8.169 8.169 7.569 0.600 RESID 81 (D): N 121.569 121.569 117.736 3.833 RESID 81 (D): HA 4.898 4.898 4.929 -0.031 RESID 81 (D): CA 50.397 50.397 53.415 -3.018 RESID 81 (D): CB 40.401 40.401 43.891 -3.490 RESID 81 (D): H 8.330 8.330 8.296 0.034 RESID 82 (E): N 119.843 119.843 120.990 -1.147 RESID 82 (E): HA 4.185 4.185 3.781 0.404 RESID 82 (E): C 177.350 177.350 178.525 -1.175 RESID 82 (E): CA 59.676 59.676 59.861 -0.185 RESID 82 (E): CB 27.893 27.893 29.687 -1.794 RESID 82 (E): H 8.923 8.923 8.582 0.341 RESID 83 (E): N 119.348 119.348 118.379 0.969 RESID 83 (E): HA 4.177 4.177 4.160 0.017 RESID 83 (E): C 178.794 178.794 178.566 0.228 RESID 83 (E): CA 59.082 59.082 58.751 0.331 RESID 83 (E): CB 28.879 28.879 29.293 -0.414 RESID 83 (E): H 8.832 8.832 8.557 0.275 RESID 84 (T): N 119.892 119.892 116.772 3.120 RESID 84 (T): HA 4.140 4.140 3.956 0.184 RESID 84 (T): C 176.165 176.165 176.436 -0.271 RESID 84 (T): CA 65.721 65.721 66.590 -0.869 RESID 84 (T): CB 66.751 66.751 68.524 -1.773 RESID 84 (T): H 8.576 8.576 7.951 0.625 RESID 85 (I): N 123.655 123.655 121.768 1.887 RESID 85 (I): HA 3.819 3.819 3.673 0.146 RESID 85 (I): C 174.809 174.809 177.279 -2.470 RESID 85 (I): CA 64.891 64.891 65.489 -0.598 RESID 85 (I): CB 37.797 37.797 38.019 -0.222 RESID 85 (I): H 8.572 8.572 8.438 0.134 RESID 86 (R): N 119.670 119.670 119.846 -0.176 RESID 86 (R): HA 4.186 4.186 4.194 -0.008 RESID 86 (R): CA 58.766 58.766 58.770 -0.004 RESID 86 (R): CB 28.165 28.165 28.621 -0.456 RESID 86 (R): H 9.092 9.092 7.611 1.481 RESID 87 (A): N 121.431 121.431 122.717 -1.286 RESID 87 (A): HA 4.307 4.307 4.010 0.297 RESID 87 (A): CA 53.558 53.558 54.799 -1.241 RESID 87 (A): CB 16.382 16.382 18.163 -1.781 RESID 87 (A): H 8.242 8.242 8.280 -0.038 RESID 88 (K): N 122.742 122.742 119.011 3.731 RESID 88 (K): HA 4.011 4.011 3.755 0.256 RESID 88 (K): CA 55.172 55.172 58.837 -3.665 RESID 88 (K): CB 29.078 29.078 31.610 -2.532 RESID 88 (K): H 8.182 8.182 7.891 0.291 RESID 89 (M): N 118.686 118.686 116.024 2.662 RESID 89 (M): HA 3.854 3.854 4.110 -0.256 RESID 89 (M): CA 59.175 59.175 58.852 0.323 RESID 89 (M): CB 31.697 31.697 32.904 -1.207 RESID 89 (M): H 8.504 8.504 7.949 0.555 RESID 90 (V): N 120.987 120.987 116.767 4.220 RESID 90 (V): HA 3.853 3.853 3.892 -0.039 RESID 90 (V): C 178.017 178.017 178.510 -0.493 RESID 90 (V): CA 64.868 64.868 64.281 0.587 RESID 90 (V): CB 31.054 31.054 31.883 -0.829 RESID 90 (V): H 7.573 7.573 7.547 0.026 RESID 91 (E): N 124.236 124.236 122.335 1.901 RESID 91 (E): HA 3.802 3.802 4.023 -0.221 RESID 91 (E): C 177.612 177.612 178.749 -1.137 RESID 91 (E): CA 58.414 58.414 59.703 -1.289 RESID 91 (E): CB 30.606 30.606 29.770 0.836 RESID 91 (E): H 8.494 8.494 8.017 0.477 RESID 92 (L): N 114.818 114.818 114.105 0.713 RESID 92 (L): HA 4.336 4.336 4.428 -0.092 RESID 92 (L): C 177.928 177.928 177.310 0.618 RESID 92 (L): CA 56.351 56.351 55.393 0.958 RESID 92 (L): CB 39.780 39.780 40.821 -1.041 RESID 92 (L): H 8.833 8.833 7.471 1.362 RESID 93 (R): N 123.398 123.398 121.196 2.202 RESID 93 (R): HA 3.997 3.997 3.912 0.085 RESID 93 (R): C 176.350 176.350 178.177 -1.827 RESID 93 (R): CA 58.848 58.848 59.502 -0.654 RESID 93 (R): CB 28.592 28.592 30.046 -1.454 RESID 93 (R): H 7.746 7.746 7.553 0.193 RESID 94 (A): N 122.480 122.480 120.321 2.159 RESID 94 (A): HA 4.261 4.261 4.130 0.131 RESID 94 (A): C 179.805 179.805 178.866 0.939 RESID 94 (A): CA 54.529 54.529 54.603 -0.074 RESID 94 (A): CB 16.423 16.423 18.252 -1.829 RESID 94 (A): H 7.322 7.322 8.312 -0.990 RESID 95 (T): N 116.936 116.936 115.148 1.788 RESID 95 (T): HA 4.045 4.045 3.881 0.164 RESID 95 (T): C 175.007 175.007 176.070 -1.063 RESID 95 (T): CA 64.868 64.868 66.589 -1.721 RESID 95 (T): CB 67.633 67.633 68.529 -0.896 RESID 95 (T): H 8.275 8.275 8.350 -0.075 RESID 96 (A): N 123.969 123.969 123.348 0.621 RESID 96 (A): HA 3.904 3.904 4.000 -0.096 RESID 96 (A): C 178.184 178.184 179.187 -1.003 RESID 96 (A): CA 54.098 54.098 55.064 -0.966 RESID 96 (A): CB 18.118 18.118 18.420 -0.302 RESID 96 (A): H 8.688 8.688 7.647 1.041 RESID 97 (R): N 117.393 117.393 116.530 0.863 RESID 97 (R): HA 3.857 3.857 4.196 -0.339 RESID 97 (R): C 176.770 176.770 178.455 -1.685 RESID 97 (R): CA 58.669 58.669 58.856 -0.187 RESID 97 (R): CB 28.932 28.932 30.103 -1.171 RESID 97 (R): H 8.073 8.073 7.715 0.358 RESID 98 (E): N 118.029 118.029 120.638 -2.609 RESID 98 (E): HA 4.180 4.180 3.975 0.205 RESID 98 (E): C 178.865 178.865 179.083 -0.218 RESID 98 (E): CA 57.867 57.867 59.276 -1.409 RESID 98 (E): CB 27.704 27.704 29.343 -1.639 RESID 98 (E): H 7.896 7.896 7.780 0.116 RESID 99 (Q): N 119.735 119.735 117.364 2.371 RESID 99 (Q): HA 4.185 4.185 4.034 0.151 RESID 99 (Q): C 178.146 178.146 178.848 -0.702 RESID 99 (Q): CA 57.748 57.748 58.933 -1.185 RESID 99 (Q): CB 27.529 27.529 28.373 -0.844 RESID 99 (Q): H 8.320 8.320 8.468 -0.148 RESID 100 (I): N 119.676 119.676 119.675 0.001 RESID 100 (I): HA 3.993 3.993 3.758 0.235 RESID 100 (I): C 178.315 178.315 178.507 -0.192 RESID 100 (I): CA 60.935 60.935 63.292 -2.357 RESID 100 (I): CB 34.935 34.935 36.901 -1.966 RESID 100 (I): H 8.398 8.398 7.457 0.941 RESID 101 (I): N 120.600 120.600 116.952 3.648 RESID 101 (I): HA 4.027 4.027 3.906 0.121 RESID 101 (I): C 177.006 177.006 176.868 0.138 RESID 101 (I): CA 62.382 62.382 63.599 -1.217 RESID 101 (I): CB 36.195 36.195 37.221 -1.026 RESID 101 (I): H 8.350 8.350 7.681 0.669 RESID 102 (S): N 116.172 116.172 113.915 2.257 RESID 102 (S): HA 4.589 4.589 4.513 0.076 RESID 102 (S): C 173.845 173.845 174.442 -0.597 RESID 102 (S): CA 58.735 58.735 58.960 -0.225 RESID 102 (S): CB 62.254 62.254 64.341 -2.087 RESID 102 (S): H 7.896 7.896 7.627 0.269 RESID 103 (E): N 122.642 122.642 121.159 1.483 RESID 103 (E): HA 4.473 4.473 4.485 -0.012 RESID 103 (E): C 175.095 175.095 175.340 -0.245 RESID 103 (E): CA 55.006 55.006 55.304 -0.298 RESID 103 (E): CB 28.770 28.770 30.495 -1.725 RESID 103 (E): H 7.780 7.780 7.611 0.169 N HA C CA CB H RESID 7 (R): -0.037 -0.146 1.044 0.604 -1.715 0.177 RESID 8 (E): -3.147 -0.136 -0.171 2.052 -3.067 -0.163 RESID 9 (R): 1.398 0.052 0.102 0.238 -1.669 0.003 RESID 10 (A): 1.289 -0.080 1.436 0.187 -0.668 -0.314 RESID 11 (H): 3.837 0.493 0.558 -1.458 -1.427 0.919 RESID 12 (E): 0.891 0.329 0.290 -0.173 -0.317 0.244 RESID 13 (A): -1.701 0.295 1.176 0.182 -0.696 -0.309 RESID 14 (K): 2.682 -0.229 -0.646 -0.799 -2.228 0.468 RESID 15 (F): 0.382 0.054 -0.857 0.107 -0.893 -0.586 RESID 16 (A): 2.473 -0.192 1.245 0.056 -1.839 0.334 RESID 17 (H): -2.041 0.179 ----- -1.466 -5.008 0.409 RESID 18 (D): 2.362 0.359 ----- -1.791 -1.340 0.114 RESID 19 (A): 5.415 -0.043 ----- 0.565 -2.463 0.462 RESID 20 (E): -0.474 0.290 ----- -2.041 -1.418 -0.357 RESID 21 (L): 3.871 -0.112 ----- -0.534 -1.442 -0.017 RESID 22 (N): -0.648 1.200 ----- -0.016 -0.834 1.090 RESID 23 (F): 0.129 0.450 ----- -1.873 -1.792 -0.068 RESID 24 (K): 2.649 0.258 1.426 -1.321 -0.679 0.822 RESID 25 (A): 4.025 -0.063 -1.691 -0.869 -2.204 1.383 RESID 26 (E): 5.941 0.086 1.173 0.287 -0.728 0.864 RESID 27 (A): 1.482 -0.153 4.151 2.082 -2.385 0.519 RESID 28 (R): 2.672 0.005 -1.596 -0.708 -2.478 -0.175 RESID 29 (R): 2.739 -0.240 ----- -1.333 -0.830 0.866 RESID 30 (N): 4.694 -0.067 -0.447 0.094 -2.650 -0.068 RESID 31 (R): 4.341 0.092 1.566 0.256 -2.522 0.420 RESID 32 (L): 6.684 -0.539 3.331 2.748 -1.468 1.405 RESID 33 (L): 1.302 0.094 -0.451 -1.079 -0.170 1.809 RESID 34 (G): 2.167 ----- -1.282 -1.918 ----- 0.136 RESID 35 (E): 2.558 -0.043 -0.040 0.852 -1.638 1.047 RESID 36 (W): 2.034 0.259 0.015 -1.548 -3.047 0.848 RESID 37 (A): 2.714 0.364 -1.594 -0.942 0.653 1.462 RESID 38 (A): -1.899 -0.106 -0.697 -1.300 -1.069 0.264 RESID 39 (G): -2.230 ----- 1.176 -1.405 ----- -0.105 RESID 40 (L): 4.398 0.102 0.150 -0.691 -0.771 0.364 RESID 41 (L): 1.210 0.016 -1.629 -2.205 -1.001 0.021 RESID 42 (G): 3.289 ----- 0.200 -0.749 ----- 0.485 RESID 43 (K): -0.124 0.079 -0.002 -0.465 -0.942 0.174 RESID 44 (T): 2.189 0.107 -0.641 -1.353 -0.580 0.949 RESID 45 (G): -0.660 ----- 0.230 -1.155 ----- 0.163 RESID 46 (D): 4.345 -0.021 -0.320 -0.049 -1.714 0.747 RESID 47 (D): 1.423 0.236 ----- -1.793 -1.541 0.588 RESID 48 (A): 1.341 -0.121 ----- -1.688 -2.627 -0.141 RESID 49 (R): -0.324 0.121 ----- -1.611 -1.635 -0.477 RESID 50 (A): 0.996 0.120 ----- -1.514 -1.339 0.517 RESID 51 (Y): -1.856 0.175 0.699 -0.490 -1.200 0.417 RESID 52 (A): 3.653 -0.037 -0.587 -0.185 -2.110 0.146 RESID 53 (L): 0.790 0.022 -1.124 -0.833 -1.576 0.056 RESID 54 (T): -2.529 0.093 ----- -1.229 -1.802 0.424 RESID 55 (V): -1.406 -0.207 ----- -0.809 -1.851 -0.307 RESID 56 (V): -9.135 -0.149 ----- -6.125 -2.306 -0.398 RESID 57 (T): -5.007 0.109 ----- -1.671 -0.914 -0.352 RESID 58 (S): 2.520 0.081 ----- -1.265 -1.235 0.270 RESID 59 (D): 3.745 0.312 0.702 -0.855 -3.208 0.111 RESID 60 (F): ----- -0.785 ----- 3.770 -2.056 ----- RESID 63 (P): ----- -0.080 ----- -7.204 -1.766 ----- RESID 64 (G): 1.008 ----- ----- -1.937 ----- 0.054 RESID 65 (D): 0.444 -0.110 ----- 1.362 -1.209 0.498 RESID 66 (E): -2.174 0.203 ----- 0.200 -2.546 -0.215 RESID 67 (D): 0.017 0.144 ----- 0.699 -2.173 0.997 RESID 68 (V): 2.488 0.141 ----- 1.064 -1.240 -0.042 RESID 69 (F): 6.922 -0.445 ----- 3.005 -0.377 1.870 RESID 70 (R): -4.692 -0.232 0.712 -1.663 -1.159 0.949 RESID 71 (K): 5.548 0.071 0.033 0.551 -0.473 -0.681 RESID 72 (L): 0.297 -0.561 0.057 0.864 -2.293 0.582 RESID 73 (A): -0.696 -0.197 0.585 -2.006 -2.782 0.555 RESID 74 (A): 2.101 0.271 0.399 -0.532 -1.563 -0.205 RESID 75 (D): 1.717 -0.104 1.115 -0.831 -3.205 0.711 RESID 76 (L): -3.691 -0.139 -0.452 -0.423 -1.915 1.169 RESID 77 (E): 2.410 0.248 -0.768 -0.646 -1.969 -0.635 RESID 78 (G): 3.256 ----- -1.767 -1.654 ----- 0.590 RESID 79 (K): 1.645 0.081 0.202 -1.143 -0.371 0.368 RESID 80 (A): 0.007 0.177 -0.390 -1.286 -0.613 0.600 RESID 81 (D): 3.833 -0.031 ----- -3.018 -3.490 0.034 RESID 82 (E): -1.147 0.404 -1.175 -0.185 -1.794 0.341 RESID 83 (E): 0.969 0.017 0.228 0.331 -0.414 0.275 RESID 84 (T): 3.120 0.184 -0.271 -0.869 -1.773 0.625 RESID 85 (I): 1.887 0.146 -2.470 -0.598 -0.222 0.134 RESID 86 (R): -0.176 -0.008 ----- -0.004 -0.456 1.481 RESID 87 (A): -1.286 0.297 ----- -1.241 -1.781 -0.038 RESID 88 (K): 3.731 0.256 ----- -3.665 -2.532 0.291 RESID 89 (M): 2.662 -0.256 ----- 0.323 -1.207 0.555 RESID 90 (V): 4.220 -0.039 -0.493 0.587 -0.829 0.026 RESID 91 (E): 1.901 -0.221 -1.137 -1.289 0.836 0.477 RESID 92 (L): 0.713 -0.092 0.618 0.958 -1.041 1.362 RESID 93 (R): 2.202 0.085 -1.827 -0.654 -1.454 0.193 RESID 94 (A): 2.159 0.131 0.939 -0.074 -1.829 -0.990 RESID 95 (T): 1.788 0.164 -1.063 -1.721 -0.896 -0.075 RESID 96 (A): 0.621 -0.096 -1.003 -0.966 -0.302 1.041 RESID 97 (R): 0.863 -0.339 -1.685 -0.187 -1.171 0.358 RESID 98 (E): -2.609 0.205 -0.218 -1.409 -1.639 0.116 RESID 99 (Q): 2.371 0.151 -0.702 -1.185 -0.844 -0.148 RESID 100 (I): 0.001 0.235 -0.192 -2.357 -1.966 0.941 RESID 101 (I): 3.648 0.121 0.138 -1.217 -1.026 0.669 RESID 102 (S): 2.257 0.076 -0.597 -0.225 -2.087 0.269 RESID 103 (E): 1.483 -0.012 -0.245 -0.298 -1.725 0.169 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 94 Average Difference: -1.264 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 90 Average Difference: -0.040 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 65 Average Difference: 0.070 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 96 Average Difference: 0.683 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.775 ppm Count: 90 Average Difference: 1.526 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 94 Average Difference: -0.359 +/- 0.553 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 123.498 -0.950 RESID 4 (F): HA 4.680 4.680 4.889 -0.209 RESID 4 (F): CA 57.087 57.087 56.717 0.371 RESID 4 (F): CB 38.126 38.126 40.067 -1.941 RESID 4 (F): H 8.328 8.328 7.757 0.571 RESID 7 (R): N 121.962 121.962 119.604 2.358 RESID 7 (R): HA 4.265 4.265 4.410 -0.145 RESID 7 (R): C 176.683 176.683 175.802 0.881 RESID 7 (R): CA 56.502 56.502 56.515 -0.013 RESID 7 (R): CB 28.840 28.840 28.962 -0.122 RESID 7 (R): H 8.339 8.339 8.305 0.034 RESID 8 (E): N 121.095 121.095 120.587 0.508 RESID 8 (E): HA 4.233 4.233 4.430 -0.197 RESID 8 (E): C 176.964 176.964 176.526 0.438 RESID 8 (E): CA 57.517 57.517 56.340 1.177 RESID 8 (E): CB 27.744 27.744 30.694 -2.950 RESID 8 (E): H 8.384 8.384 7.779 0.605 RESID 9 (R): N 121.320 121.320 120.086 1.234 RESID 9 (R): HA 4.310 4.310 4.526 -0.216 RESID 9 (R): C 176.563 176.563 174.567 1.996 RESID 9 (R): CA 56.233 56.233 55.510 0.723 RESID 9 (R): CB 28.977 28.977 31.307 -2.330 RESID 9 (R): H 8.291 8.291 7.682 0.609 RESID 10 (A): N 123.900 123.900 123.708 0.192 RESID 10 (A): HA 4.333 4.333 4.609 -0.276 RESID 10 (A): C 178.129 178.129 176.933 1.196 RESID 10 (A): CA 52.348 52.348 52.256 0.092 RESID 10 (A): CB 17.396 17.396 19.147 -1.751 RESID 10 (A): H 8.225 8.225 8.302 -0.077 RESID 11 (H): N 117.829 117.829 119.686 -1.857 RESID 11 (H): HA 4.740 4.740 4.515 0.225 RESID 11 (H): C 175.013 175.013 175.762 -0.749 RESID 11 (H): CA 55.041 55.041 55.697 -0.656 RESID 11 (H): CB 27.391 27.391 29.827 -2.436 RESID 11 (H): H 8.500 8.500 8.270 0.230 RESID 12 (E): N 121.398 121.398 120.442 0.956 RESID 12 (E): HA 4.326 4.326 4.048 0.278 RESID 12 (E): C 176.808 176.808 176.978 -0.170 RESID 12 (E): CA 56.517 56.517 58.650 -2.133 RESID 12 (E): CB 28.289 28.289 29.265 -0.976 RESID 12 (E): H 8.456 8.456 8.412 0.044 RESID 13 (A): N 124.231 124.231 119.823 4.408 RESID 13 (A): HA 4.309 4.309 4.493 -0.184 RESID 13 (A): C 178.197 178.197 178.499 -0.302 RESID 13 (A): CA 53.511 53.511 51.871 1.639 RESID 13 (A): CB 17.174 17.174 19.825 -2.651 RESID 13 (A): H 8.444 8.444 8.438 0.006 RESID 14 (K): N 120.159 120.159 120.869 -0.710 RESID 14 (K): HA 4.257 4.257 4.120 0.137 RESID 14 (K): C 176.757 176.757 178.929 -2.172 RESID 14 (K): CA 56.461 56.461 58.749 -2.288 RESID 14 (K): CB 31.191 31.191 32.091 -0.900 RESID 14 (K): H 8.136 8.136 7.707 0.429 RESID 15 (F): N 118.588 118.588 119.182 -0.594 RESID 15 (F): HA 4.527 4.527 4.212 0.315 RESID 15 (F): C 175.635 175.635 176.856 -1.221 RESID 15 (F): CA 57.992 57.992 61.137 -3.145 RESID 15 (F): CB 37.908 37.908 38.665 -0.757 RESID 15 (F): H 7.998 7.998 7.804 0.194 RESID 16 (A): N 122.847 122.847 118.871 3.976 RESID 16 (A): HA 4.317 4.317 4.242 0.075 RESID 16 (A): C 177.641 177.641 177.727 -0.086 RESID 16 (A): CA 52.317 52.317 53.281 -0.964 RESID 16 (A): CB 17.378 17.378 19.394 -2.016 RESID 16 (A): H 8.172 8.172 7.672 0.500 RESID 17 (H): N 115.904 115.904 117.175 -1.271 RESID 17 (H): HA 4.839 4.839 4.788 0.051 RESID 17 (H): CA 54.594 54.594 55.971 -1.377 RESID 17 (H): CB 27.532 27.532 32.365 -4.833 RESID 17 (H): H 8.218 8.218 8.079 0.139 RESID 18 (D): N 121.432 121.432 117.862 3.570 RESID 18 (D): HA 4.758 4.758 4.480 0.278 RESID 18 (D): CA 53.004 53.004 55.276 -2.272 RESID 18 (D): CB 39.571 39.571 41.137 -1.566 RESID 18 (D): H 8.103 8.103 8.494 -0.391 RESID 19 (A): N 126.628 126.628 121.805 4.823 RESID 19 (A): HA 4.303 4.303 4.381 -0.078 RESID 19 (A): CA 53.177 53.177 53.593 -0.416 RESID 19 (A): CB 17.231 17.231 19.759 -2.528 RESID 19 (A): H 8.588 8.588 8.394 0.194 RESID 20 (E): N 119.826 119.826 121.305 -1.479 RESID 20 (E): HA 4.314 4.314 4.104 0.210 RESID 20 (E): CA 57.403 57.403 58.935 -1.532 RESID 20 (E): CB 27.780 27.780 29.175 -1.395 RESID 20 (E): H 8.391 8.391 8.715 -0.324 RESID 21 (L): N 122.268 122.268 118.768 3.500 RESID 21 (L): HA 4.179 4.179 4.111 0.068 RESID 21 (L): CA 56.531 56.531 57.288 -0.757 RESID 21 (L): CB 40.255 40.255 41.412 -1.157 RESID 21 (L): H 8.134 8.134 8.058 0.076 RESID 22 (N): N 118.005 118.005 116.926 1.079 RESID 22 (N): HA 4.665 4.665 3.644 1.021 RESID 22 (N): CA 55.493 55.493 55.238 0.255 RESID 22 (N): CB 37.084 37.084 38.041 -0.957 RESID 22 (N): H 8.456 8.456 7.264 1.192 RESID 23 (F): N 121.379 121.379 122.788 -1.409 RESID 23 (F): HA 4.509 4.509 4.070 0.439 RESID 23 (F): CA 59.496 59.496 61.034 -1.538 RESID 23 (F): CB 37.380 37.380 39.025 -1.645 RESID 23 (F): H 8.453 8.453 8.809 -0.356 RESID 24 (K): N 120.674 120.674 117.076 3.598 RESID 24 (K): HA 4.191 4.191 4.064 0.127 RESID 24 (K): C 179.309 179.309 176.896 2.413 RESID 24 (K): CA 58.132 58.132 58.586 -0.454 RESID 24 (K): CB 31.828 31.828 32.528 -0.700 RESID 24 (K): H 8.504 8.504 7.940 0.564 RESID 25 (A): N 123.584 123.584 119.233 4.351 RESID 25 (A): HA 4.146 4.146 4.435 -0.289 RESID 25 (A): C 178.243 178.243 179.069 -0.826 RESID 25 (A): CA 53.760 53.760 53.324 0.436 RESID 25 (A): CB 16.827 16.827 19.861 -3.034 RESID 25 (A): H 8.841 8.841 7.666 1.175 RESID 26 (E): N 122.239 122.239 121.437 0.802 RESID 26 (E): HA 4.083 4.083 3.841 0.242 RESID 26 (E): C 177.265 177.265 177.674 -0.409 RESID 26 (E): CA 57.850 57.850 58.983 -1.133 RESID 26 (E): CB 28.891 28.891 29.069 -0.178 RESID 26 (E): H 8.482 8.482 7.670 0.812 RESID 27 (A): N 122.124 122.124 118.352 3.772 RESID 27 (A): HA 4.352 4.352 4.460 -0.108 RESID 27 (A): C 180.552 180.552 178.123 2.429 RESID 27 (A): CA 53.519 53.519 52.218 1.300 RESID 27 (A): CB 16.410 16.410 18.152 -1.742 RESID 27 (A): H 8.043 8.043 7.423 0.620 RESID 28 (R): N 120.375 120.375 117.083 3.292 RESID 28 (R): HA 4.441 4.441 4.490 -0.049 RESID 28 (R): C 176.309 176.309 177.567 -1.258 RESID 28 (R): CA 55.369 55.369 55.662 -0.293 RESID 28 (R): CB 28.480 28.480 30.756 -2.276 RESID 28 (R): H 8.101 8.101 7.570 0.531 RESID 29 (R): N 122.734 122.734 118.390 4.344 RESID 29 (R): HA 3.743 3.743 4.096 -0.353 RESID 29 (R): CA 58.672 58.672 59.075 -0.403 RESID 29 (R): CB 29.051 29.051 30.138 -1.087 RESID 29 (R): H 8.901 8.901 7.497 1.404 RESID 30 (N): N 119.961 119.961 112.069 7.892 RESID 30 (N): HA 4.634 4.634 4.745 -0.111 RESID 30 (N): C 175.888 175.888 175.956 -0.068 RESID 30 (N): CA 55.147 55.147 53.803 1.345 RESID 30 (N): CB 35.418 35.418 39.603 -4.185 RESID 30 (N): H 8.429 8.429 8.151 0.278 RESID 31 (R): N 123.400 123.400 120.541 2.859 RESID 31 (R): HA 4.282 4.282 4.265 0.017 RESID 31 (R): C 177.804 177.804 175.814 1.990 RESID 31 (R): CA 58.132 58.132 58.042 0.090 RESID 31 (R): CB 27.636 27.636 29.038 -1.402 RESID 31 (R): H 8.052 8.052 8.534 -0.482 RESID 32 (L): N 119.872 119.872 111.942 7.930 RESID 32 (L): HA 4.318 4.318 4.737 -0.419 RESID 32 (L): C 180.602 180.602 177.369 3.233 RESID 32 (L): CA 56.471 56.471 53.777 2.694 RESID 32 (L): CB 40.558 40.558 42.019 -1.461 RESID 32 (L): H 8.752 8.752 7.592 1.160 RESID 33 (L): N 124.468 124.468 123.047 1.421 RESID 33 (L): HA 4.301 4.301 4.260 0.041 RESID 33 (L): C 177.992 177.992 178.361 -0.369 RESID 33 (L): CA 56.482 56.482 57.960 -1.478 RESID 33 (L): CB 41.626 41.626 41.826 -0.200 RESID 33 (L): H 9.273 9.273 8.181 1.092 RESID 34 (G): N 109.045 109.045 106.858 2.187 RESID 34 (G): C 174.530 174.530 175.725 -1.195 RESID 34 (G): CA 45.447 45.447 47.135 -1.688 RESID 34 (G): H 8.907 8.907 8.448 0.459 RESID 35 (E): N 123.414 123.414 121.787 1.627 RESID 35 (E): HA 4.177 4.177 4.069 0.108 RESID 35 (E): C 178.866 178.866 178.703 0.163 RESID 35 (E): CA 59.564 59.564 58.634 0.930 RESID 35 (E): CB 27.692 27.692 29.228 -1.536 RESID 35 (E): H 8.935 8.935 8.157 0.778 RESID 36 (W): N 124.774 124.774 122.561 2.213 RESID 36 (W): HA 4.604 4.604 4.245 0.359 RESID 36 (W): C 177.618 177.618 177.369 0.249 RESID 36 (W): CA 58.867 58.867 61.630 -2.763 RESID 36 (W): CB 26.021 26.021 29.136 -3.115 RESID 36 (W): H 8.531 8.531 7.719 0.812 RESID 37 (A): N 123.777 123.777 120.966 2.811 RESID 37 (A): HA 3.403 3.403 3.227 0.176 RESID 37 (A): C 177.427 177.427 179.228 -1.801 RESID 37 (A): CA 53.148 53.148 54.578 -1.430 RESID 37 (A): CB 18.440 18.440 17.820 0.620 RESID 37 (A): H 9.141 9.141 7.795 1.346 RESID 38 (A): N 119.259 119.259 121.232 -1.973 RESID 38 (A): HA 3.523 3.523 3.786 -0.263 RESID 38 (A): C 178.670 178.670 179.384 -0.714 RESID 38 (A): CA 53.882 53.882 55.388 -1.506 RESID 38 (A): CB 17.083 17.083 18.368 -1.285 RESID 38 (A): H 8.788 8.788 8.748 0.040 RESID 39 (G): N 104.011 104.011 106.607 -2.596 RESID 39 (G): C 177.232 177.232 177.099 0.133 RESID 39 (G): CA 45.519 45.519 46.619 -1.100 RESID 39 (G): H 7.756 7.756 7.852 -0.096 RESID 40 (L): N 125.340 125.340 122.436 2.904 RESID 40 (L): HA 4.111 4.111 3.936 0.175 RESID 40 (L): C 178.203 178.203 177.883 0.320 RESID 40 (L): CA 56.123 56.123 57.085 -0.962 RESID 40 (L): CB 40.764 40.764 41.922 -1.158 RESID 40 (L): H 7.511 7.511 7.904 -0.393 RESID 41 (L): N 117.234 117.234 113.680 3.554 RESID 41 (L): HA 4.139 4.139 4.217 -0.078 RESID 41 (L): C 176.119 176.119 177.260 -1.141 RESID 41 (L): CA 53.213 53.213 54.308 -1.095 RESID 41 (L): CB 41.092 41.092 41.961 -0.869 RESID 41 (L): H 7.692 7.692 7.782 -0.090 RESID 42 (G): N 109.595 109.595 106.485 3.110 RESID 42 (G): C 173.775 173.775 174.610 -0.835 RESID 42 (G): CA 44.409 44.409 45.177 -0.768 RESID 42 (G): H 7.896 7.896 7.477 0.419 RESID 43 (K): N 119.965 119.965 121.613 -1.648 RESID 43 (K): HA 4.737 4.737 4.531 0.206 RESID 43 (K): C 175.246 175.246 175.506 -0.260 RESID 43 (K): CA 54.189 54.189 55.801 -1.612 RESID 43 (K): CB 33.208 33.208 33.649 -0.441 RESID 43 (K): H 8.104 8.104 8.183 -0.079 RESID 44 (T): N 114.199 114.199 111.133 3.066 RESID 44 (T): HA 4.773 4.773 4.507 0.266 RESID 44 (T): C 174.392 174.392 175.447 -1.055 RESID 44 (T): CA 58.348 58.348 60.513 -2.165 RESID 44 (T): CB 70.921 70.921 71.489 -0.568 RESID 44 (T): H 8.958 8.958 8.223 0.735 RESID 45 (G): N 109.657 109.657 109.834 -0.177 RESID 45 (G): C 175.330 175.330 175.198 0.132 RESID 45 (G): CA 45.315 45.315 45.818 -0.503 RESID 45 (G): H 8.885 8.885 8.555 0.330 RESID 46 (D): N 128.403 128.403 122.802 5.601 RESID 46 (D): HA 4.561 4.561 4.364 0.197 RESID 46 (D): C 177.343 177.343 178.152 -0.809 RESID 46 (D): CA 55.829 55.829 57.741 -1.912 RESID 46 (D): CB 39.039 39.039 40.682 -1.643 RESID 46 (D): H 9.318 9.318 8.598 0.720 RESID 47 (D): N 121.367 121.367 119.269 2.098 RESID 47 (D): HA 4.668 4.668 4.434 0.234 RESID 47 (D): CA 55.545 55.545 57.320 -1.775 RESID 47 (D): CB 39.415 39.415 40.860 -1.445 RESID 47 (D): H 8.521 8.521 8.018 0.503 RESID 48 (A): N 123.210 123.210 122.317 0.893 RESID 48 (A): HA 3.940 3.940 4.149 -0.209 RESID 48 (A): CA 53.331 53.331 54.816 -1.486 RESID 48 (A): CB 16.036 16.036 18.788 -2.752 RESID 48 (A): H 7.262 7.262 7.276 -0.014 RESID 49 (R): N 120.088 120.088 120.276 -0.188 RESID 49 (R): HA 4.126 4.126 4.220 -0.094 RESID 49 (R): CA 57.876 57.876 59.541 -1.665 RESID 49 (R): CB 28.774 28.774 30.465 -1.691 RESID 49 (R): H 7.805 7.805 8.494 -0.689 RESID 50 (A): N 121.061 121.061 120.065 0.996 RESID 50 (A): HA 4.218 4.218 4.149 0.069 RESID 50 (A): CA 53.399 53.399 54.795 -1.396 RESID 50 (A): CB 16.672 16.672 18.269 -1.597 RESID 50 (A): H 8.387 8.387 8.322 0.065 RESID 51 (Y): N 119.264 119.264 120.961 -1.697 RESID 51 (Y): HA 4.231 4.231 4.236 -0.005 RESID 51 (Y): C 178.335 178.335 178.486 -0.151 RESID 51 (Y): CA 60.493 60.493 60.470 0.023 RESID 51 (Y): CB 37.094 37.094 38.239 -1.145 RESID 51 (Y): H 8.095 8.095 7.650 0.445 RESID 52 (A): N 124.002 124.002 121.825 2.177 RESID 52 (A): HA 3.899 3.899 3.870 0.029 RESID 52 (A): C 178.352 178.352 178.712 -0.360 RESID 52 (A): CA 54.394 54.394 54.757 -0.363 RESID 52 (A): CB 16.369 16.369 18.357 -1.988 RESID 52 (A): H 8.651 8.651 8.421 0.230 RESID 53 (L): N 116.593 116.593 115.633 0.960 RESID 53 (L): HA 4.301 4.301 4.279 0.022 RESID 53 (L): C 177.452 177.452 177.894 -0.442 RESID 53 (L): CA 55.412 55.412 56.227 -0.815 RESID 53 (L): CB 40.510 40.510 42.001 -1.491 RESID 53 (L): H 7.664 7.664 7.611 0.053 RESID 54 (T): N 110.998 110.998 110.602 0.396 RESID 54 (T): HA 4.401 4.401 4.384 0.017 RESID 54 (T): CA 61.997 61.997 62.281 -0.284 RESID 54 (T): CB 67.988 67.988 69.955 -1.967 RESID 54 (T): H 7.962 7.962 7.740 0.222 RESID 55 (V): N 123.907 123.907 123.752 0.155 RESID 55 (V): HA 3.869 3.869 4.147 -0.278 RESID 55 (V): CA 62.373 62.373 61.889 0.484 RESID 55 (V): CB 29.037 29.037 32.049 -3.012 RESID 55 (V): H 7.217 7.217 7.305 -0.088 RESID 56 (V): N 119.176 119.176 126.320 -7.144 RESID 56 (V): HA 4.300 4.300 4.365 -0.065 RESID 56 (V): CA 55.363 55.363 60.294 -4.931 RESID 56 (V): CB 32.466 32.466 31.262 1.204 RESID 56 (V): H 7.474 7.474 8.330 -0.856 RESID 57 (T): N 114.951 114.951 116.673 -1.722 RESID 57 (T): HA 4.509 4.509 3.950 0.559 RESID 57 (T): CA 60.698 60.698 63.808 -3.110 RESID 57 (T): CB 68.177 68.177 69.283 -1.106 RESID 57 (T): H 7.992 7.992 8.377 -0.385 RESID 58 (S): N 119.820 119.820 114.620 5.200 RESID 58 (S): HA 4.554 4.554 4.583 -0.029 RESID 58 (S): CA 57.409 57.409 57.605 -0.196 RESID 58 (S): CB 62.399 62.399 64.199 -1.800 RESID 58 (S): H 8.473 8.473 8.497 -0.024 RESID 59 (D): N 122.199 122.199 121.592 0.607 RESID 59 (D): HA 4.762 4.762 4.803 -0.041 RESID 59 (D): C 175.459 175.459 175.437 0.022 RESID 59 (D): CA 52.469 52.469 54.324 -1.855 RESID 59 (D): CB 39.455 39.455 41.633 -2.178 RESID 59 (D): H 8.285 8.285 8.534 -0.249 RESID 60 (F): HA 4.182 4.182 4.731 -0.549 RESID 60 (F): CA 59.253 59.253 58.239 1.014 RESID 60 (F): CB 35.163 35.163 42.311 -7.148 RESID 63 (P): HA 4.606 4.606 4.298 0.308 RESID 63 (P): CA 55.716 55.716 63.156 -7.440 RESID 63 (P): CB 30.732 30.732 32.051 -1.319 RESID 64 (G): N 110.382 110.382 111.449 -1.067 RESID 64 (G): CA 44.280 44.280 45.541 -1.261 RESID 64 (G): H 8.706 8.706 8.700 0.006 RESID 65 (D): N 121.977 121.977 121.206 0.771 RESID 65 (D): HA 4.663 4.663 4.878 -0.215 RESID 65 (D): CA 55.765 55.765 53.202 2.563 RESID 65 (D): CB 39.579 39.579 40.817 -1.238 RESID 65 (D): H 8.661 8.661 8.291 0.370 RESID 66 (E): N 120.065 120.065 120.858 -0.793 RESID 66 (E): HA 4.437 4.437 4.370 0.067 RESID 66 (E): CA 57.520 57.520 58.205 -0.685 RESID 66 (E): CB 27.598 27.598 29.825 -2.227 RESID 66 (E): H 8.643 8.643 8.230 0.413 RESID 67 (D): N 120.033 120.033 124.367 -4.334 RESID 67 (D): HA 4.609 4.609 4.472 0.137 RESID 67 (D): CA 55.601 55.601 54.611 0.990 RESID 67 (D): CB 39.106 39.106 41.765 -2.659 RESID 67 (D): H 8.272 8.272 7.449 0.823 RESID 68 (V): N 123.206 123.206 120.822 2.384 RESID 68 (V): HA 3.817 3.817 3.629 0.188 RESID 68 (V): CA 65.715 65.715 65.497 0.218 RESID 68 (V): CB 30.705 30.705 31.872 -1.167 RESID 68 (V): H 8.045 8.045 7.931 0.114 RESID 69 (F): N 120.600 120.600 113.394 7.206 RESID 69 (F): HA 4.158 4.158 4.490 -0.332 RESID 69 (F): CA 61.013 61.013 59.237 1.776 RESID 69 (F): CB 37.455 37.455 37.781 -0.326 RESID 69 (F): H 8.488 8.488 6.237 2.251 RESID 70 (R): N 117.820 117.820 121.904 -4.084 RESID 70 (R): HA 3.755 3.755 4.000 -0.245 RESID 70 (R): C 178.813 178.813 178.133 0.680 RESID 70 (R): CA 58.184 58.184 59.667 -1.483 RESID 70 (R): CB 28.899 28.899 30.215 -1.317 RESID 70 (R): H 8.611 8.611 7.529 1.082 RESID 71 (K): N 121.726 121.726 115.323 6.403 RESID 71 (K): HA 4.253 4.253 4.172 0.081 RESID 71 (K): C 177.020 177.020 176.903 0.117 RESID 71 (K): CA 58.490 58.490 57.685 0.805 RESID 71 (K): CB 31.216 31.216 31.573 -0.357 RESID 71 (K): H 7.686 7.686 7.638 0.048 RESID 72 (L): N 119.355 119.355 117.159 2.196 RESID 72 (L): HA 4.051 4.051 4.397 -0.346 RESID 72 (L): C 177.378 177.378 176.221 1.157 RESID 72 (L): CA 56.317 56.317 54.382 1.935 RESID 72 (L): CB 41.148 41.148 43.222 -2.074 RESID 72 (L): H 8.215 8.215 7.445 0.770 RESID 73 (A): N 121.106 121.106 121.386 -0.280 RESID 73 (A): HA 3.767 3.767 4.326 -0.559 RESID 73 (A): C 179.644 179.644 178.087 1.557 RESID 73 (A): CA 53.263 53.263 53.372 -0.109 RESID 73 (A): CB 15.930 15.930 19.852 -3.922 RESID 73 (A): H 9.143 9.143 7.896 1.247 RESID 74 (A): N 119.383 119.383 121.751 -2.368 RESID 74 (A): HA 4.384 4.384 4.031 0.353 RESID 74 (A): C 179.752 179.752 179.999 -0.247 RESID 74 (A): CA 53.524 53.524 54.929 -1.405 RESID 74 (A): CB 17.094 17.094 18.251 -1.157 RESID 74 (A): H 7.403 7.403 8.223 -0.820 RESID 75 (D): N 120.226 120.226 118.111 2.115 RESID 75 (D): HA 4.523 4.523 4.407 0.116 RESID 75 (D): C 177.704 177.704 177.003 0.701 RESID 75 (D): CA 55.312 55.312 57.150 -1.838 RESID 75 (D): CB 38.326 38.326 41.124 -2.798 RESID 75 (D): H 8.536 8.536 7.877 0.659 RESID 76 (L): N 115.468 115.468 118.158 -2.690 RESID 76 (L): HA 4.392 4.392 4.435 -0.043 RESID 76 (L): C 174.790 174.790 175.201 -0.411 RESID 76 (L): CA 52.624 52.624 53.260 -0.636 RESID 76 (L): CB 39.594 39.594 42.503 -2.909 RESID 76 (L): H 8.612 8.612 7.244 1.368 RESID 77 (E): N 124.725 124.725 121.133 3.592 RESID 77 (E): HA 4.343 4.343 3.993 0.350 RESID 77 (E): C 176.953 176.953 177.712 -0.759 RESID 77 (E): CA 57.345 57.345 58.202 -0.857 RESID 77 (E): CB 27.555 27.555 29.840 -2.285 RESID 77 (E): H 7.158 7.158 7.310 -0.152 RESID 78 (G): N 118.105 118.105 114.477 3.628 RESID 78 (G): C 173.075 173.075 175.041 -1.966 RESID 78 (G): CA 44.269 44.269 46.015 -1.746 RESID 78 (G): H 9.392 9.392 9.111 0.281 RESID 79 (K): N 120.237 120.237 119.162 1.075 RESID 79 (K): HA 4.663 4.663 4.495 0.168 RESID 79 (K): C 175.050 175.050 174.475 0.575 RESID 79 (K): CA 54.683 54.683 55.693 -1.010 RESID 79 (K): CB 33.435 33.435 33.275 0.160 RESID 79 (K): H 8.809 8.809 8.386 0.423 RESID 80 (A): N 121.135 121.135 120.456 0.679 RESID 80 (A): HA 4.893 4.893 4.761 0.132 RESID 80 (A): C 174.051 174.051 175.152 -1.101 RESID 80 (A): CA 50.289 50.289 51.012 -0.723 RESID 80 (A): CB 20.483 20.483 21.263 -0.780 RESID 80 (A): H 8.169 8.169 7.416 0.753 RESID 81 (D): N 121.569 121.569 117.552 4.017 RESID 81 (D): HA 4.898 4.898 4.946 -0.048 RESID 81 (D): CA 50.397 50.397 53.209 -2.812 RESID 81 (D): CB 40.401 40.401 44.634 -4.233 RESID 81 (D): H 8.330 8.330 8.375 -0.045 RESID 82 (E): N 119.843 119.843 120.871 -1.028 RESID 82 (E): HA 4.185 4.185 4.145 0.040 RESID 82 (E): C 177.350 177.350 178.475 -1.125 RESID 82 (E): CA 59.676 59.676 60.546 -0.870 RESID 82 (E): CB 27.893 27.893 29.803 -1.910 RESID 82 (E): H 8.923 8.923 8.720 0.203 RESID 83 (E): N 119.348 119.348 116.121 3.227 RESID 83 (E): HA 4.177 4.177 4.097 0.080 RESID 83 (E): C 178.794 178.794 178.884 -0.090 RESID 83 (E): CA 59.082 59.082 59.050 0.032 RESID 83 (E): CB 28.879 28.879 28.912 -0.033 RESID 83 (E): H 8.832 8.832 8.835 -0.003 RESID 84 (T): N 119.892 119.892 116.462 3.430 RESID 84 (T): HA 4.140 4.140 4.091 0.049 RESID 84 (T): C 176.165 176.165 176.105 0.060 RESID 84 (T): CA 65.721 65.721 65.825 -0.104 RESID 84 (T): CB 66.751 66.751 68.783 -2.032 RESID 84 (T): H 8.576 8.576 7.249 1.327 RESID 85 (I): N 123.655 123.655 120.625 3.030 RESID 85 (I): HA 3.819 3.819 3.749 0.070 RESID 85 (I): C 174.809 174.809 177.365 -2.556 RESID 85 (I): CA 64.891 64.891 65.175 -0.284 RESID 85 (I): CB 37.797 37.797 38.098 -0.301 RESID 85 (I): H 8.572 8.572 8.269 0.303 RESID 86 (R): N 119.670 119.670 119.554 0.116 RESID 86 (R): HA 4.186 4.186 3.571 0.615 RESID 86 (R): CA 58.766 58.766 58.691 0.075 RESID 86 (R): CB 28.165 28.165 28.319 -0.154 RESID 86 (R): H 9.092 9.092 7.240 1.852 RESID 87 (A): N 121.431 121.431 117.996 3.435 RESID 87 (A): HA 4.307 4.307 4.330 -0.023 RESID 87 (A): CA 53.558 53.558 51.786 1.772 RESID 87 (A): CB 16.382 16.382 17.688 -1.306 RESID 87 (A): H 8.242 8.242 7.402 0.840 RESID 88 (K): N 122.742 122.742 118.593 4.149 RESID 88 (K): HA 4.011 4.011 4.196 -0.185 RESID 88 (K): CA 55.172 55.172 57.475 -2.303 RESID 88 (K): CB 29.078 29.078 33.428 -4.351 RESID 88 (K): H 8.182 8.182 7.499 0.683 RESID 89 (M): N 118.686 118.686 119.265 -0.579 RESID 89 (M): HA 3.854 3.854 4.062 -0.208 RESID 89 (M): CA 59.175 59.175 59.377 -0.202 RESID 89 (M): CB 31.697 31.697 32.722 -1.025 RESID 89 (M): H 8.504 8.504 7.597 0.907 RESID 90 (V): N 120.987 120.987 116.631 4.356 RESID 90 (V): HA 3.853 3.853 3.798 0.055 RESID 90 (V): C 178.017 178.017 177.815 0.202 RESID 90 (V): CA 64.868 64.868 65.391 -0.523 RESID 90 (V): CB 31.054 31.054 31.516 -0.462 RESID 90 (V): H 7.573 7.573 7.554 0.019 RESID 91 (E): N 124.236 124.236 120.486 3.750 RESID 91 (E): HA 3.802 3.802 4.018 -0.216 RESID 91 (E): C 177.612 177.612 178.398 -0.786 RESID 91 (E): CA 58.414 58.414 58.986 -0.572 RESID 91 (E): CB 30.606 30.606 29.322 1.284 RESID 91 (E): H 8.494 8.494 8.226 0.268 RESID 92 (L): N 114.818 114.818 117.972 -3.154 RESID 92 (L): HA 4.336 4.336 4.314 0.022 RESID 92 (L): C 177.928 177.928 177.777 0.151 RESID 92 (L): CA 56.351 56.351 55.110 1.241 RESID 92 (L): CB 39.780 39.780 41.473 -1.693 RESID 92 (L): H 8.833 8.833 7.314 1.519 RESID 93 (R): N 123.398 123.398 120.041 3.357 RESID 93 (R): HA 3.997 3.997 3.942 0.055 RESID 93 (R): C 176.350 176.350 178.683 -2.333 RESID 93 (R): CA 58.848 58.848 59.566 -0.718 RESID 93 (R): CB 28.592 28.592 29.861 -1.269 RESID 93 (R): H 7.746 7.746 7.420 0.327 RESID 94 (A): N 122.480 122.480 120.421 2.059 RESID 94 (A): HA 4.261 4.261 4.297 -0.036 RESID 94 (A): C 179.805 179.805 178.652 1.153 RESID 94 (A): CA 54.529 54.529 54.260 0.269 RESID 94 (A): CB 16.423 16.423 18.020 -1.597 RESID 94 (A): H 7.322 7.322 8.551 -1.229 RESID 95 (T): N 116.936 116.936 115.622 1.314 RESID 95 (T): HA 4.045 4.045 3.884 0.161 RESID 95 (T): C 175.007 175.007 176.038 -1.031 RESID 95 (T): CA 64.868 64.868 66.084 -1.216 RESID 95 (T): CB 67.633 67.633 68.406 -0.773 RESID 95 (T): H 8.275 8.275 7.465 0.810 RESID 96 (A): N 123.969 123.969 124.028 -0.059 RESID 96 (A): HA 3.904 3.904 4.026 -0.122 RESID 96 (A): C 178.184 178.184 179.172 -0.988 RESID 96 (A): CA 54.098 54.098 55.132 -1.034 RESID 96 (A): CB 18.118 18.118 18.389 -0.271 RESID 96 (A): H 8.688 8.688 7.575 1.113 RESID 97 (R): N 117.393 117.393 116.985 0.408 RESID 97 (R): HA 3.857 3.857 4.120 -0.263 RESID 97 (R): C 176.770 176.770 178.380 -1.610 RESID 97 (R): CA 58.669 58.669 58.809 -0.140 RESID 97 (R): CB 28.932 28.932 29.847 -0.915 RESID 97 (R): H 8.073 8.073 7.625 0.448 RESID 98 (E): N 118.029 118.029 120.347 -2.318 RESID 98 (E): HA 4.180 4.180 3.931 0.249 RESID 98 (E): C 178.865 178.865 179.121 -0.256 RESID 98 (E): CA 57.867 57.867 59.681 -1.814 RESID 98 (E): CB 27.704 27.704 29.362 -1.658 RESID 98 (E): H 7.896 7.896 7.894 0.002 RESID 99 (Q): N 119.735 119.735 118.061 1.674 RESID 99 (Q): HA 4.185 4.185 4.037 0.148 RESID 99 (Q): C 178.146 178.146 178.426 -0.280 RESID 99 (Q): CA 57.748 57.748 58.922 -1.174 RESID 99 (Q): CB 27.529 27.529 28.677 -1.148 RESID 99 (Q): H 8.320 8.320 8.249 0.071 RESID 100 (I): N 119.676 119.676 117.327 2.349 RESID 100 (I): HA 3.993 3.993 3.938 0.055 RESID 100 (I): C 178.315 178.315 178.813 -0.498 RESID 100 (I): CA 60.935 60.935 63.509 -2.574 RESID 100 (I): CB 34.935 34.935 37.514 -2.579 RESID 100 (I): H 8.398 8.398 7.552 0.846 RESID 101 (I): N 120.600 120.600 118.440 2.160 RESID 101 (I): HA 4.027 4.027 3.577 0.450 RESID 101 (I): C 177.006 177.006 177.212 -0.206 RESID 101 (I): CA 62.382 62.382 63.698 -1.316 RESID 101 (I): CB 36.195 36.195 37.279 -1.084 RESID 101 (I): H 8.350 8.350 7.672 0.678 RESID 102 (S): N 116.172 116.172 113.737 2.435 RESID 102 (S): HA 4.589 4.589 4.378 0.211 RESID 102 (S): C 173.845 173.845 174.428 -0.583 RESID 102 (S): CA 58.735 58.735 59.449 -0.714 RESID 102 (S): CB 62.254 62.254 63.416 -1.161 RESID 102 (S): H 7.896 7.896 7.403 0.493 RESID 103 (E): N 122.642 122.642 120.539 2.103 RESID 103 (E): HA 4.473 4.473 4.513 -0.040 RESID 103 (E): C 175.095 175.095 175.620 -0.525 RESID 103 (E): CA 55.006 55.006 55.467 -0.461 RESID 103 (E): CB 28.770 28.770 30.619 -1.849 RESID 103 (E): H 7.780 7.780 7.674 0.106 N HA C CA CB H RESID 7 (R): 2.358 -0.145 0.881 -0.013 -0.122 0.034 RESID 8 (E): 0.508 -0.197 0.438 1.177 -2.950 0.605 RESID 9 (R): 1.234 -0.216 1.996 0.723 -2.330 0.609 RESID 10 (A): 0.192 -0.276 1.196 0.092 -1.751 -0.077 RESID 11 (H): -1.857 0.225 -0.749 -0.656 -2.436 0.230 RESID 12 (E): 0.956 0.278 -0.170 -2.133 -0.976 0.044 RESID 13 (A): 4.408 -0.184 -0.302 1.639 -2.651 0.006 RESID 14 (K): -0.710 0.137 -2.172 -2.288 -0.900 0.429 RESID 15 (F): -0.594 0.315 -1.221 -3.145 -0.757 0.194 RESID 16 (A): 3.976 0.075 -0.086 -0.964 -2.016 0.500 RESID 17 (H): -1.271 0.051 ----- -1.377 -4.833 0.139 RESID 18 (D): 3.570 0.278 ----- -2.272 -1.566 -0.391 RESID 19 (A): 4.823 -0.078 ----- -0.416 -2.528 0.194 RESID 20 (E): -1.479 0.210 ----- -1.532 -1.395 -0.324 RESID 21 (L): 3.500 0.068 ----- -0.757 -1.157 0.076 RESID 22 (N): 1.079 1.021 ----- 0.255 -0.957 1.192 RESID 23 (F): -1.409 0.439 ----- -1.538 -1.645 -0.356 RESID 24 (K): 3.598 0.127 2.413 -0.454 -0.700 0.564 RESID 25 (A): 4.351 -0.289 -0.826 0.436 -3.034 1.175 RESID 26 (E): 0.802 0.242 -0.409 -1.133 -0.178 0.812 RESID 27 (A): 3.772 -0.108 2.429 1.300 -1.742 0.620 RESID 28 (R): 3.292 -0.049 -1.258 -0.293 -2.276 0.531 RESID 29 (R): 4.344 -0.353 ----- -0.403 -1.087 1.404 RESID 30 (N): 7.892 -0.111 -0.068 1.345 -4.185 0.278 RESID 31 (R): 2.859 0.017 1.990 0.090 -1.402 -0.482 RESID 32 (L): 7.930 -0.419 3.233 2.694 -1.461 1.160 RESID 33 (L): 1.421 0.041 -0.369 -1.478 -0.200 1.092 RESID 34 (G): 2.187 ----- -1.195 -1.688 ----- 0.459 RESID 35 (E): 1.627 0.108 0.163 0.930 -1.536 0.778 RESID 36 (W): 2.213 0.359 0.249 -2.763 -3.115 0.812 RESID 37 (A): 2.811 0.176 -1.801 -1.430 0.620 1.346 RESID 38 (A): -1.973 -0.263 -0.714 -1.506 -1.285 0.040 RESID 39 (G): -2.596 ----- 0.133 -1.100 ----- -0.096 RESID 40 (L): 2.904 0.175 0.320 -0.962 -1.158 -0.393 RESID 41 (L): 3.554 -0.078 -1.141 -1.095 -0.869 -0.090 RESID 42 (G): 3.110 ----- -0.835 -0.768 ----- 0.419 RESID 43 (K): -1.648 0.206 -0.260 -1.612 -0.441 -0.079 RESID 44 (T): 3.066 0.266 -1.055 -2.165 -0.568 0.735 RESID 45 (G): -0.177 ----- 0.132 -0.503 ----- 0.330 RESID 46 (D): 5.601 0.197 -0.809 -1.912 -1.643 0.720 RESID 47 (D): 2.098 0.234 ----- -1.775 -1.445 0.503 RESID 48 (A): 0.893 -0.209 ----- -1.486 -2.752 -0.014 RESID 49 (R): -0.188 -0.094 ----- -1.665 -1.691 -0.689 RESID 50 (A): 0.996 0.069 ----- -1.396 -1.597 0.065 RESID 51 (Y): -1.697 -0.005 -0.151 0.023 -1.145 0.445 RESID 52 (A): 2.177 0.029 -0.360 -0.363 -1.988 0.230 RESID 53 (L): 0.960 0.022 -0.442 -0.815 -1.491 0.053 RESID 54 (T): 0.396 0.017 ----- -0.284 -1.967 0.222 RESID 55 (V): 0.155 -0.278 ----- 0.484 -3.012 -0.088 RESID 56 (V): -7.144 -0.065 ----- -4.931 1.204 -0.856 RESID 57 (T): -1.722 0.559 ----- -3.110 -1.106 -0.385 RESID 58 (S): 5.200 -0.029 ----- -0.196 -1.800 -0.024 RESID 59 (D): 0.607 -0.041 0.022 -1.855 -2.178 -0.249 RESID 60 (F): ----- -0.549 ----- 1.014 -7.148 ----- RESID 63 (P): ----- 0.308 ----- -7.440 -1.319 ----- RESID 64 (G): -1.067 ----- ----- -1.261 ----- 0.006 RESID 65 (D): 0.771 -0.215 ----- 2.563 -1.238 0.370 RESID 66 (E): -0.793 0.067 ----- -0.685 -2.227 0.413 RESID 67 (D): -4.334 0.137 ----- 0.990 -2.659 0.823 RESID 68 (V): 2.384 0.188 ----- 0.218 -1.167 0.114 RESID 69 (F): 7.206 -0.332 ----- 1.776 -0.326 2.251 RESID 70 (R): -4.084 -0.245 0.680 -1.483 -1.317 1.082 RESID 71 (K): 6.403 0.081 0.117 0.805 -0.357 0.048 RESID 72 (L): 2.196 -0.346 1.157 1.935 -2.074 0.770 RESID 73 (A): -0.280 -0.559 1.557 -0.109 -3.922 1.247 RESID 74 (A): -2.368 0.353 -0.247 -1.405 -1.157 -0.820 RESID 75 (D): 2.115 0.116 0.701 -1.838 -2.798 0.659 RESID 76 (L): -2.690 -0.043 -0.411 -0.636 -2.909 1.368 RESID 77 (E): 3.592 0.350 -0.759 -0.857 -2.285 -0.152 RESID 78 (G): 3.628 ----- -1.966 -1.746 ----- 0.281 RESID 79 (K): 1.075 0.168 0.575 -1.010 0.160 0.423 RESID 80 (A): 0.679 0.132 -1.101 -0.723 -0.780 0.753 RESID 81 (D): 4.017 -0.048 ----- -2.812 -4.233 -0.045 RESID 82 (E): -1.028 0.040 -1.125 -0.870 -1.910 0.203 RESID 83 (E): 3.227 0.080 -0.090 0.032 -0.033 -0.003 RESID 84 (T): 3.430 0.049 0.060 -0.104 -2.032 1.327 RESID 85 (I): 3.030 0.070 -2.556 -0.284 -0.301 0.303 RESID 86 (R): 0.116 0.615 ----- 0.075 -0.154 1.852 RESID 87 (A): 3.435 -0.023 ----- 1.772 -1.306 0.840 RESID 88 (K): 4.149 -0.185 ----- -2.303 -4.351 0.683 RESID 89 (M): -0.579 -0.208 ----- -0.202 -1.025 0.907 RESID 90 (V): 4.356 0.055 0.202 -0.523 -0.462 0.019 RESID 91 (E): 3.750 -0.216 -0.786 -0.572 1.284 0.268 RESID 92 (L): -3.154 0.022 0.151 1.241 -1.693 1.519 RESID 93 (R): 3.357 0.055 -2.333 -0.718 -1.269 0.327 RESID 94 (A): 2.059 -0.036 1.153 0.269 -1.597 -1.229 RESID 95 (T): 1.314 0.161 -1.031 -1.216 -0.773 0.810 RESID 96 (A): -0.059 -0.122 -0.988 -1.034 -0.271 1.113 RESID 97 (R): 0.408 -0.263 -1.610 -0.140 -0.915 0.448 RESID 98 (E): -2.318 0.249 -0.256 -1.814 -1.658 0.002 RESID 99 (Q): 1.674 0.148 -0.280 -1.174 -1.148 0.071 RESID 100 (I): 2.349 0.055 -0.498 -2.574 -2.579 0.846 RESID 101 (I): 2.160 0.450 -0.206 -1.316 -1.084 0.678 RESID 102 (S): 2.435 0.211 -0.583 -0.714 -1.161 0.493 RESID 103 (E): 2.103 -0.040 -0.525 -0.461 -1.849 0.106 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 94 Average Difference: -1.454 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 90 Average Difference: -0.033 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 65 Average Difference: 0.181 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 96 Average Difference: 0.729 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 2.037 ppm Count: 90 Average Difference: 1.602 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 94 Average Difference: -0.385 +/- 0.589 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 121.639 0.909 RESID 4 (F): HA 4.680 4.680 4.913 -0.233 RESID 4 (F): CA 57.087 57.087 57.754 -0.666 RESID 4 (F): CB 38.126 38.126 39.535 -1.409 RESID 4 (F): H 8.328 8.328 8.102 0.226 RESID 7 (R): N 121.962 121.962 121.835 0.127 RESID 7 (R): HA 4.265 4.265 4.328 -0.063 RESID 7 (R): C 176.683 176.683 176.744 -0.061 RESID 7 (R): CA 56.502 56.502 55.586 0.916 RESID 7 (R): CB 28.840 28.840 28.343 0.497 RESID 7 (R): H 8.339 8.339 8.737 -0.398 RESID 8 (E): N 121.095 121.095 121.460 -0.365 RESID 8 (E): HA 4.233 4.233 4.255 -0.022 RESID 8 (E): C 176.964 176.964 176.474 0.490 RESID 8 (E): CA 57.517 57.517 58.329 -0.812 RESID 8 (E): CB 27.744 27.744 30.261 -2.517 RESID 8 (E): H 8.384 8.384 8.083 0.301 RESID 9 (R): N 121.320 121.320 119.941 1.379 RESID 9 (R): HA 4.310 4.310 4.335 -0.025 RESID 9 (R): C 176.563 176.563 175.565 0.998 RESID 9 (R): CA 56.233 56.233 55.228 1.005 RESID 9 (R): CB 28.977 28.977 31.066 -2.089 RESID 9 (R): H 8.291 8.291 8.077 0.214 RESID 10 (A): N 123.900 123.900 120.611 3.289 RESID 10 (A): HA 4.333 4.333 4.223 0.110 RESID 10 (A): C 178.129 178.129 177.973 0.156 RESID 10 (A): CA 52.348 52.348 52.403 -0.055 RESID 10 (A): CB 17.396 17.396 17.265 0.131 RESID 10 (A): H 8.225 8.225 8.534 -0.309 RESID 11 (H): N 117.829 117.829 116.394 1.435 RESID 11 (H): HA 4.740 4.740 4.217 0.523 RESID 11 (H): C 175.013 175.013 176.565 -1.552 RESID 11 (H): CA 55.041 55.041 57.342 -2.301 RESID 11 (H): CB 27.391 27.391 29.530 -2.139 RESID 11 (H): H 8.500 8.500 8.438 0.062 RESID 12 (E): N 121.398 121.398 121.506 -0.108 RESID 12 (E): HA 4.326 4.326 4.065 0.261 RESID 12 (E): C 176.808 176.808 177.154 -0.346 RESID 12 (E): CA 56.517 56.517 58.631 -2.114 RESID 12 (E): CB 28.289 28.289 28.904 -0.615 RESID 12 (E): H 8.456 8.456 8.962 -0.506 RESID 13 (A): N 124.231 124.231 119.251 4.980 RESID 13 (A): HA 4.309 4.309 4.502 -0.193 RESID 13 (A): C 178.197 178.197 177.312 0.885 RESID 13 (A): CA 53.511 53.511 51.875 1.636 RESID 13 (A): CB 17.174 17.174 20.006 -2.832 RESID 13 (A): H 8.444 8.444 7.883 0.561 RESID 14 (K): N 120.159 120.159 118.475 1.684 RESID 14 (K): HA 4.257 4.257 4.603 -0.346 RESID 14 (K): C 176.757 176.757 177.848 -1.091 RESID 14 (K): CA 56.461 56.461 56.877 -0.416 RESID 14 (K): CB 31.191 31.191 33.867 -2.676 RESID 14 (K): H 8.136 8.136 8.068 0.068 RESID 15 (F): N 118.588 118.588 120.489 -1.901 RESID 15 (F): HA 4.527 4.527 4.291 0.236 RESID 15 (F): C 175.635 175.635 176.127 -0.492 RESID 15 (F): CA 57.992 57.992 59.886 -1.894 RESID 15 (F): CB 37.908 37.908 39.027 -1.119 RESID 15 (F): H 7.998 7.998 8.166 -0.168 RESID 16 (A): N 122.847 122.847 118.332 4.515 RESID 16 (A): HA 4.317 4.317 4.378 -0.061 RESID 16 (A): C 177.641 177.641 176.871 0.770 RESID 16 (A): CA 52.317 52.317 52.485 -0.168 RESID 16 (A): CB 17.378 17.378 18.752 -1.374 RESID 16 (A): H 8.172 8.172 8.281 -0.109 RESID 17 (H): N 115.904 115.904 116.450 -0.546 RESID 17 (H): HA 4.839 4.839 4.560 0.279 RESID 17 (H): CA 54.594 54.594 56.017 -1.423 RESID 17 (H): CB 27.532 27.532 31.969 -4.437 RESID 17 (H): H 8.218 8.218 7.677 0.541 RESID 18 (D): N 121.432 121.432 118.655 2.777 RESID 18 (D): HA 4.758 4.758 4.433 0.325 RESID 18 (D): CA 53.004 53.004 55.399 -2.395 RESID 18 (D): CB 39.571 39.571 40.986 -1.415 RESID 18 (D): H 8.103 8.103 8.053 0.050 RESID 19 (A): N 126.628 126.628 120.076 6.552 RESID 19 (A): HA 4.303 4.303 4.431 -0.128 RESID 19 (A): CA 53.177 53.177 52.980 0.196 RESID 19 (A): CB 17.231 17.231 19.991 -2.760 RESID 19 (A): H 8.588 8.588 8.239 0.349 RESID 20 (E): N 119.826 119.826 120.166 -0.340 RESID 20 (E): HA 4.314 4.314 4.056 0.258 RESID 20 (E): CA 57.403 57.403 60.289 -2.886 RESID 20 (E): CB 27.780 27.780 29.033 -1.253 RESID 20 (E): H 8.391 8.391 8.976 -0.585 RESID 21 (L): N 122.268 122.268 118.162 4.106 RESID 21 (L): HA 4.179 4.179 4.431 -0.252 RESID 21 (L): CA 56.531 56.531 57.000 -0.469 RESID 21 (L): CB 40.255 40.255 41.867 -1.612 RESID 21 (L): H 8.134 8.134 7.966 0.168 RESID 22 (N): N 118.005 118.005 118.935 -0.930 RESID 22 (N): HA 4.665 4.665 3.877 0.788 RESID 22 (N): CA 55.493 55.493 56.003 -0.510 RESID 22 (N): CB 37.084 37.084 38.193 -1.109 RESID 22 (N): H 8.456 8.456 7.999 0.457 RESID 23 (F): N 121.379 121.379 120.500 0.879 RESID 23 (F): HA 4.509 4.509 4.146 0.363 RESID 23 (F): CA 59.496 59.496 61.785 -2.289 RESID 23 (F): CB 37.380 37.380 39.224 -1.844 RESID 23 (F): H 8.453 8.453 8.954 -0.501 RESID 24 (K): N 120.674 120.674 117.810 2.864 RESID 24 (K): HA 4.191 4.191 3.959 0.232 RESID 24 (K): C 179.309 179.309 177.679 1.630 RESID 24 (K): CA 58.132 58.132 59.559 -1.427 RESID 24 (K): CB 31.828 31.828 32.498 -0.670 RESID 24 (K): H 8.504 8.504 7.753 0.751 RESID 25 (A): N 123.584 123.584 120.132 3.452 RESID 25 (A): HA 4.146 4.146 4.251 -0.105 RESID 25 (A): C 178.243 178.243 179.568 -1.325 RESID 25 (A): CA 53.760 53.760 54.262 -0.502 RESID 25 (A): CB 16.827 16.827 18.897 -2.070 RESID 25 (A): H 8.841 8.841 7.399 1.442 RESID 26 (E): N 122.239 122.239 120.343 1.896 RESID 26 (E): HA 4.083 4.083 3.970 0.113 RESID 26 (E): C 177.265 177.265 176.795 0.470 RESID 26 (E): CA 57.850 57.850 58.145 -0.295 RESID 26 (E): CB 28.891 28.891 29.584 -0.693 RESID 26 (E): H 8.482 8.482 8.314 0.168 RESID 27 (A): N 122.124 122.124 119.894 2.230 RESID 27 (A): HA 4.352 4.352 4.432 -0.080 RESID 27 (A): C 180.552 180.552 176.403 4.149 RESID 27 (A): CA 53.519 53.519 51.070 2.449 RESID 27 (A): CB 16.410 16.410 18.463 -2.053 RESID 27 (A): H 8.043 8.043 7.563 0.480 RESID 28 (R): N 120.375 120.375 117.515 2.860 RESID 28 (R): HA 4.441 4.441 4.540 -0.099 RESID 28 (R): C 176.309 176.309 177.192 -0.883 RESID 28 (R): CA 55.369 55.369 56.135 -0.766 RESID 28 (R): CB 28.480 28.480 30.447 -1.967 RESID 28 (R): H 8.101 8.101 7.672 0.429 RESID 29 (R): N 122.734 122.734 120.422 2.312 RESID 29 (R): HA 3.743 3.743 4.061 -0.318 RESID 29 (R): CA 58.672 58.672 58.679 -0.007 RESID 29 (R): CB 29.051 29.051 29.269 -0.218 RESID 29 (R): H 8.901 8.901 8.323 0.578 RESID 30 (N): N 119.961 119.961 116.839 3.122 RESID 30 (N): HA 4.634 4.634 4.601 0.032 RESID 30 (N): C 175.888 175.888 176.756 -0.868 RESID 30 (N): CA 55.147 55.147 55.837 -0.690 RESID 30 (N): CB 35.418 35.418 38.200 -2.782 RESID 30 (N): H 8.429 8.429 8.413 0.016 RESID 31 (R): N 123.400 123.400 120.384 3.016 RESID 31 (R): HA 4.282 4.282 4.132 0.150 RESID 31 (R): C 177.804 177.804 176.678 1.126 RESID 31 (R): CA 58.132 58.132 58.145 -0.013 RESID 31 (R): CB 27.636 27.636 30.064 -2.429 RESID 31 (R): H 8.052 8.052 7.892 0.160 RESID 32 (L): N 119.872 119.872 112.114 7.758 RESID 32 (L): HA 4.318 4.318 4.948 -0.630 RESID 32 (L): C 180.602 180.602 176.910 3.692 RESID 32 (L): CA 56.471 56.471 53.660 2.811 RESID 32 (L): CB 40.558 40.558 41.754 -1.196 RESID 32 (L): H 8.752 8.752 7.312 1.440 RESID 33 (L): N 124.468 124.468 121.871 2.597 RESID 33 (L): HA 4.301 4.301 4.069 0.232 RESID 33 (L): C 177.992 177.992 178.570 -0.578 RESID 33 (L): CA 56.482 56.482 58.219 -1.737 RESID 33 (L): CB 41.626 41.626 41.937 -0.311 RESID 33 (L): H 9.273 9.273 7.347 1.926 RESID 34 (G): N 109.045 109.045 105.527 3.518 RESID 34 (G): C 174.530 174.530 175.741 -1.211 RESID 34 (G): CA 45.447 45.447 47.215 -1.768 RESID 34 (G): H 8.907 8.907 8.719 0.188 RESID 35 (E): N 123.414 123.414 121.880 1.534 RESID 35 (E): HA 4.177 4.177 4.147 0.030 RESID 35 (E): C 178.866 178.866 178.630 0.236 RESID 35 (E): CA 59.564 59.564 58.933 0.631 RESID 35 (E): CB 27.692 27.692 29.519 -1.827 RESID 35 (E): H 8.935 8.935 7.939 0.996 RESID 36 (W): N 124.774 124.774 122.423 2.351 RESID 36 (W): HA 4.604 4.604 4.296 0.308 RESID 36 (W): C 177.618 177.618 177.403 0.215 RESID 36 (W): CA 58.867 58.867 60.838 -1.971 RESID 36 (W): CB 26.021 26.021 29.161 -3.140 RESID 36 (W): H 8.531 8.531 7.654 0.877 RESID 37 (A): N 123.777 123.777 119.676 4.101 RESID 37 (A): HA 3.403 3.403 3.122 0.281 RESID 37 (A): C 177.427 177.427 179.366 -1.939 RESID 37 (A): CA 53.148 53.148 53.851 -0.703 RESID 37 (A): CB 18.440 18.440 17.576 0.864 RESID 37 (A): H 9.141 9.141 7.585 1.556 RESID 38 (A): N 119.259 119.259 120.590 -1.331 RESID 38 (A): HA 3.523 3.523 3.854 -0.331 RESID 38 (A): C 178.670 178.670 179.688 -1.018 RESID 38 (A): CA 53.882 53.882 54.673 -0.791 RESID 38 (A): CB 17.083 17.083 18.464 -1.381 RESID 38 (A): H 8.788 8.788 8.407 0.381 RESID 39 (G): N 104.011 104.011 107.977 -3.966 RESID 39 (G): C 177.232 177.232 176.842 0.390 RESID 39 (G): CA 45.519 45.519 46.976 -1.457 RESID 39 (G): H 7.756 7.756 7.809 -0.053 RESID 40 (L): N 125.340 125.340 120.981 4.359 RESID 40 (L): HA 4.111 4.111 3.948 0.163 RESID 40 (L): C 178.203 178.203 177.651 0.552 RESID 40 (L): CA 56.123 56.123 56.894 -0.771 RESID 40 (L): CB 40.764 40.764 41.770 -1.006 RESID 40 (L): H 7.511 7.511 7.823 -0.312 RESID 41 (L): N 117.234 117.234 113.996 3.238 RESID 41 (L): HA 4.139 4.139 4.221 -0.082 RESID 41 (L): C 176.119 176.119 177.696 -1.577 RESID 41 (L): CA 53.213 53.213 54.429 -1.216 RESID 41 (L): CB 41.092 41.092 42.219 -1.127 RESID 41 (L): H 7.692 7.692 7.281 0.411 RESID 42 (G): N 109.595 109.595 107.079 2.516 RESID 42 (G): C 173.775 173.775 174.691 -0.916 RESID 42 (G): CA 44.409 44.409 45.241 -0.832 RESID 42 (G): H 7.896 7.896 7.722 0.174 RESID 43 (K): N 119.965 119.965 122.264 -2.299 RESID 43 (K): HA 4.737 4.737 4.614 0.123 RESID 43 (K): C 175.246 175.246 174.820 0.426 RESID 43 (K): CA 54.189 54.189 55.152 -0.963 RESID 43 (K): CB 33.208 33.208 33.553 -0.345 RESID 43 (K): H 8.104 8.104 7.947 0.157 RESID 44 (T): N 114.199 114.199 114.260 -0.061 RESID 44 (T): HA 4.773 4.773 4.424 0.349 RESID 44 (T): C 174.392 174.392 175.138 -0.746 RESID 44 (T): CA 58.348 58.348 61.219 -2.871 RESID 44 (T): CB 70.921 70.921 71.288 -0.367 RESID 44 (T): H 8.958 8.958 8.345 0.613 RESID 45 (G): N 109.657 109.657 115.756 -6.099 RESID 45 (G): C 175.330 175.330 174.504 0.826 RESID 45 (G): CA 45.315 45.315 44.895 0.420 RESID 45 (G): H 8.885 8.885 8.352 0.533 RESID 46 (D): N 128.403 128.403 122.816 5.587 RESID 46 (D): HA 4.561 4.561 4.489 0.072 RESID 46 (D): C 177.343 177.343 177.191 0.152 RESID 46 (D): CA 55.829 55.829 56.180 -0.351 RESID 46 (D): CB 39.039 39.039 41.008 -1.969 RESID 46 (D): H 9.318 9.318 8.669 0.649 RESID 47 (D): N 121.367 121.367 119.446 1.921 RESID 47 (D): HA 4.668 4.668 4.449 0.219 RESID 47 (D): CA 55.545 55.545 57.382 -1.837 RESID 47 (D): CB 39.415 39.415 40.964 -1.548 RESID 47 (D): H 8.521 8.521 8.353 0.168 RESID 48 (A): N 123.210 123.210 122.962 0.248 RESID 48 (A): HA 3.940 3.940 4.061 -0.121 RESID 48 (A): CA 53.331 53.331 55.031 -1.700 RESID 48 (A): CB 16.036 16.036 18.321 -2.285 RESID 48 (A): H 7.262 7.262 7.672 -0.410 RESID 49 (R): N 120.088 120.088 117.870 2.218 RESID 49 (R): HA 4.126 4.126 4.120 0.006 RESID 49 (R): CA 57.876 57.876 58.346 -0.470 RESID 49 (R): CB 28.774 28.774 30.008 -1.234 RESID 49 (R): H 7.805 7.805 8.313 -0.508 RESID 50 (A): N 121.061 121.061 122.123 -1.062 RESID 50 (A): HA 4.218 4.218 4.174 0.044 RESID 50 (A): CA 53.399 53.399 54.236 -0.837 RESID 50 (A): CB 16.672 16.672 18.571 -1.899 RESID 50 (A): H 8.387 8.387 7.566 0.821 RESID 51 (Y): N 119.264 119.264 121.200 -1.936 RESID 51 (Y): HA 4.231 4.231 4.101 0.130 RESID 51 (Y): C 178.335 178.335 177.603 0.732 RESID 51 (Y): CA 60.493 60.493 60.585 -0.092 RESID 51 (Y): CB 37.094 37.094 38.376 -1.282 RESID 51 (Y): H 8.095 8.095 8.142 -0.047 RESID 52 (A): N 124.002 124.002 121.441 2.561 RESID 52 (A): HA 3.899 3.899 3.879 0.020 RESID 52 (A): C 178.352 178.352 177.862 0.490 RESID 52 (A): CA 54.394 54.394 54.471 -0.077 RESID 52 (A): CB 16.369 16.369 18.488 -2.119 RESID 52 (A): H 8.651 8.651 8.393 0.258 RESID 53 (L): N 116.593 116.593 113.155 3.438 RESID 53 (L): HA 4.301 4.301 4.301 0.000 RESID 53 (L): C 177.452 177.452 178.307 -0.855 RESID 53 (L): CA 55.412 55.412 55.728 -0.316 RESID 53 (L): CB 40.510 40.510 42.042 -1.532 RESID 53 (L): H 7.664 7.664 7.551 0.113 RESID 54 (T): N 110.998 110.998 113.661 -2.663 RESID 54 (T): HA 4.401 4.401 4.264 0.137 RESID 54 (T): CA 61.997 61.997 63.966 -1.969 RESID 54 (T): CB 67.988 67.988 69.537 -1.548 RESID 54 (T): H 7.962 7.962 7.421 0.541 RESID 55 (V): N 123.907 123.907 122.886 1.021 RESID 55 (V): HA 3.869 3.869 3.924 -0.055 RESID 55 (V): CA 62.373 62.373 62.916 -0.543 RESID 55 (V): CB 29.037 29.037 31.449 -2.412 RESID 55 (V): H 7.217 7.217 7.521 -0.304 RESID 56 (V): N 119.176 119.176 115.685 3.491 RESID 56 (V): HA 4.300 4.300 4.435 -0.135 RESID 56 (V): CA 55.363 55.363 61.344 -5.981 RESID 56 (V): CB 32.466 32.466 30.292 2.174 RESID 56 (V): H 7.474 7.474 7.306 0.168 RESID 57 (T): N 114.951 114.951 118.309 -3.358 RESID 57 (T): HA 4.509 4.509 4.083 0.426 RESID 57 (T): CA 60.698 60.698 64.020 -3.322 RESID 57 (T): CB 68.177 68.177 69.082 -0.905 RESID 57 (T): H 7.992 7.992 7.905 0.087 RESID 58 (S): N 119.820 119.820 115.542 4.278 RESID 58 (S): HA 4.554 4.554 4.213 0.341 RESID 58 (S): CA 57.409 57.409 59.578 -2.169 RESID 58 (S): CB 62.399 62.399 62.792 -0.393 RESID 58 (S): H 8.473 8.473 8.596 -0.123 RESID 59 (D): N 122.199 122.199 123.873 -1.674 RESID 59 (D): HA 4.762 4.762 4.820 -0.058 RESID 59 (D): C 175.459 175.459 174.776 0.683 RESID 59 (D): CA 52.469 52.469 54.794 -2.325 RESID 59 (D): CB 39.455 39.455 42.190 -2.735 RESID 59 (D): H 8.285 8.285 8.139 0.146 RESID 60 (F): HA 4.182 4.182 4.527 -0.345 RESID 60 (F): CA 59.253 59.253 58.384 0.869 RESID 60 (F): CB 35.163 35.163 40.588 -5.425 RESID 63 (P): HA 4.606 4.606 4.548 0.058 RESID 63 (P): CA 55.716 55.716 62.490 -6.774 RESID 63 (P): CB 30.732 30.732 32.282 -1.550 RESID 64 (G): N 110.382 110.382 107.356 3.026 RESID 64 (G): CA 44.280 44.280 44.682 -0.402 RESID 64 (G): H 8.706 8.706 8.142 0.564 RESID 65 (D): N 121.977 121.977 119.183 2.794 RESID 65 (D): HA 4.663 4.663 4.742 -0.079 RESID 65 (D): CA 55.765 55.765 54.709 1.056 RESID 65 (D): CB 39.579 39.579 41.518 -1.939 RESID 65 (D): H 8.661 8.661 8.340 0.321 RESID 66 (E): N 120.065 120.065 117.216 2.849 RESID 66 (E): HA 4.437 4.437 3.566 0.871 RESID 66 (E): CA 57.520 57.520 55.587 1.933 RESID 66 (E): CB 27.598 27.598 30.684 -3.086 RESID 66 (E): H 8.643 8.643 6.989 1.654 RESID 67 (D): N 120.033 120.033 118.419 1.614 RESID 67 (D): HA 4.609 4.609 4.185 0.424 RESID 67 (D): CA 55.601 55.601 56.517 -0.916 RESID 67 (D): CB 39.106 39.106 39.807 -0.701 RESID 67 (D): H 8.272 8.272 8.366 -0.094 RESID 68 (V): N 123.206 123.206 118.691 4.515 RESID 68 (V): HA 3.817 3.817 3.759 0.058 RESID 68 (V): CA 65.715 65.715 65.687 0.028 RESID 68 (V): CB 30.705 30.705 32.104 -1.399 RESID 68 (V): H 8.045 8.045 7.709 0.336 RESID 69 (F): N 120.600 120.600 113.394 7.206 RESID 69 (F): HA 4.158 4.158 4.648 -0.490 RESID 69 (F): CA 61.013 61.013 57.646 3.367 RESID 69 (F): CB 37.455 37.455 37.620 -0.165 RESID 69 (F): H 8.488 8.488 7.494 0.994 RESID 70 (R): N 117.820 117.820 120.302 -2.482 RESID 70 (R): HA 3.755 3.755 4.129 -0.374 RESID 70 (R): C 178.813 178.813 176.982 1.831 RESID 70 (R): CA 58.184 58.184 58.743 -0.559 RESID 70 (R): CB 28.899 28.899 29.688 -0.789 RESID 70 (R): H 8.611 8.611 7.513 1.098 RESID 71 (K): N 121.726 121.726 115.869 5.857 RESID 71 (K): HA 4.253 4.253 4.447 -0.195 RESID 71 (K): C 177.020 177.020 176.760 0.260 RESID 71 (K): CA 58.490 58.490 56.110 2.380 RESID 71 (K): CB 31.216 31.216 33.145 -1.929 RESID 71 (K): H 7.686 7.686 7.896 -0.210 RESID 72 (L): N 119.355 119.355 121.345 -1.990 RESID 72 (L): HA 4.051 4.051 4.617 -0.566 RESID 72 (L): C 177.378 177.378 177.577 -0.199 RESID 72 (L): CA 56.317 56.317 56.355 -0.037 RESID 72 (L): CB 41.148 41.148 42.740 -1.592 RESID 72 (L): H 8.215 8.215 8.185 0.030 RESID 73 (A): N 121.106 121.106 122.633 -1.527 RESID 73 (A): HA 3.767 3.767 4.015 -0.248 RESID 73 (A): C 179.644 179.644 179.052 0.592 RESID 73 (A): CA 53.263 53.263 55.231 -1.968 RESID 73 (A): CB 15.930 15.930 18.477 -2.547 RESID 73 (A): H 9.143 9.143 8.342 0.801 RESID 74 (A): N 119.383 119.383 117.881 1.502 RESID 74 (A): HA 4.384 4.384 4.173 0.211 RESID 74 (A): C 179.752 179.752 179.184 0.568 RESID 74 (A): CA 53.524 53.524 54.246 -0.722 RESID 74 (A): CB 17.094 17.094 18.517 -1.423 RESID 74 (A): H 7.403 7.403 8.075 -0.672 RESID 75 (D): N 120.226 120.226 119.507 0.719 RESID 75 (D): HA 4.523 4.523 4.568 -0.045 RESID 75 (D): C 177.704 177.704 178.092 -0.388 RESID 75 (D): CA 55.312 55.312 56.207 -0.895 RESID 75 (D): CB 38.326 38.326 41.338 -3.012 RESID 75 (D): H 8.536 8.536 7.599 0.937 RESID 76 (L): N 115.468 115.468 121.068 -5.600 RESID 76 (L): HA 4.392 4.392 4.268 0.124 RESID 76 (L): C 174.790 174.790 175.393 -0.603 RESID 76 (L): CA 52.624 52.624 53.592 -0.968 RESID 76 (L): CB 39.594 39.594 39.939 -0.345 RESID 76 (L): H 8.612 8.612 8.132 0.480 RESID 77 (E): N 124.725 124.725 122.044 2.681 RESID 77 (E): HA 4.343 4.343 4.075 0.268 RESID 77 (E): C 176.953 176.953 177.601 -0.648 RESID 77 (E): CA 57.345 57.345 57.646 -0.301 RESID 77 (E): CB 27.555 27.555 29.629 -2.074 RESID 77 (E): H 7.158 7.158 7.608 -0.450 RESID 78 (G): N 118.105 118.105 113.716 4.389 RESID 78 (G): C 173.075 173.075 174.849 -1.774 RESID 78 (G): CA 44.269 44.269 45.930 -1.661 RESID 78 (G): H 9.392 9.392 8.838 0.554 RESID 79 (K): N 120.237 120.237 118.323 1.914 RESID 79 (K): HA 4.663 4.663 4.466 0.197 RESID 79 (K): C 175.050 175.050 174.530 0.520 RESID 79 (K): CA 54.683 54.683 55.770 -1.087 RESID 79 (K): CB 33.435 33.435 34.663 -1.228 RESID 79 (K): H 8.809 8.809 8.157 0.652 RESID 80 (A): N 121.135 121.135 121.444 -0.309 RESID 80 (A): HA 4.893 4.893 4.675 0.218 RESID 80 (A): C 174.051 174.051 175.401 -1.350 RESID 80 (A): CA 50.289 50.289 51.832 -1.543 RESID 80 (A): CB 20.483 20.483 20.856 -0.373 RESID 80 (A): H 8.169 8.169 7.499 0.670 RESID 81 (D): N 121.569 121.569 125.309 -3.740 RESID 81 (D): HA 4.898 4.898 4.524 0.374 RESID 81 (D): CA 50.397 50.397 53.806 -3.409 RESID 81 (D): CB 40.401 40.401 41.633 -1.232 RESID 81 (D): H 8.330 8.330 8.159 0.171 RESID 82 (E): N 119.843 119.843 120.908 -1.065 RESID 82 (E): HA 4.185 4.185 3.719 0.466 RESID 82 (E): C 177.350 177.350 178.132 -0.782 RESID 82 (E): CA 59.676 59.676 59.868 -0.192 RESID 82 (E): CB 27.893 27.893 29.537 -1.644 RESID 82 (E): H 8.923 8.923 8.789 0.134 RESID 83 (E): N 119.348 119.348 116.702 2.646 RESID 83 (E): HA 4.177 4.177 4.158 0.019 RESID 83 (E): C 178.794 178.794 178.886 -0.092 RESID 83 (E): CA 59.082 59.082 58.473 0.609 RESID 83 (E): CB 28.879 28.879 29.247 -0.368 RESID 83 (E): H 8.832 8.832 8.663 0.169 RESID 84 (T): N 119.892 119.892 117.473 2.419 RESID 84 (T): HA 4.140 4.140 4.036 0.104 RESID 84 (T): C 176.165 176.165 175.946 0.219 RESID 84 (T): CA 65.721 65.721 66.903 -1.181 RESID 84 (T): CB 66.751 66.751 68.779 -2.028 RESID 84 (T): H 8.576 8.576 7.902 0.674 RESID 85 (I): N 123.655 123.655 121.646 2.009 RESID 85 (I): HA 3.819 3.819 3.595 0.224 RESID 85 (I): C 174.809 174.809 177.247 -2.438 RESID 85 (I): CA 64.891 64.891 65.878 -0.987 RESID 85 (I): CB 37.797 37.797 37.616 0.181 RESID 85 (I): H 8.572 8.572 7.494 1.078 RESID 86 (R): N 119.670 119.670 119.840 -0.170 RESID 86 (R): HA 4.186 4.186 4.011 0.175 RESID 86 (R): CA 58.766 58.766 59.347 -0.581 RESID 86 (R): CB 28.165 28.165 28.978 -0.813 RESID 86 (R): H 9.092 9.092 7.741 1.351 RESID 87 (A): N 121.431 121.431 122.407 -0.976 RESID 87 (A): HA 4.307 4.307 3.979 0.328 RESID 87 (A): CA 53.558 53.558 54.825 -1.267 RESID 87 (A): CB 16.382 16.382 18.080 -1.698 RESID 87 (A): H 8.242 8.242 7.747 0.495 RESID 88 (K): N 122.742 122.742 118.608 4.134 RESID 88 (K): HA 4.011 4.011 3.837 0.174 RESID 88 (K): CA 55.172 55.172 58.770 -3.598 RESID 88 (K): CB 29.078 29.078 31.387 -2.309 RESID 88 (K): H 8.182 8.182 7.895 0.287 RESID 89 (M): N 118.686 118.686 118.482 0.204 RESID 89 (M): HA 3.854 3.854 3.846 0.008 RESID 89 (M): CA 59.175 59.175 59.014 0.161 RESID 89 (M): CB 31.697 31.697 32.061 -0.364 RESID 89 (M): H 8.504 8.504 7.852 0.652 RESID 90 (V): N 120.987 120.987 118.197 2.790 RESID 90 (V): HA 3.853 3.853 3.652 0.201 RESID 90 (V): C 178.017 178.017 178.437 -0.420 RESID 90 (V): CA 64.868 64.868 65.770 -0.902 RESID 90 (V): CB 31.054 31.054 30.872 0.183 RESID 90 (V): H 7.573 7.573 7.693 -0.120 RESID 91 (E): N 124.236 124.236 120.837 3.399 RESID 91 (E): HA 3.802 3.802 3.956 -0.154 RESID 91 (E): C 177.612 177.612 179.229 -1.617 RESID 91 (E): CA 58.414 58.414 59.544 -1.130 RESID 91 (E): CB 30.606 30.606 29.498 1.108 RESID 91 (E): H 8.494 8.494 8.009 0.485 RESID 92 (L): N 114.818 114.818 117.343 -2.525 RESID 92 (L): HA 4.336 4.336 4.165 0.171 RESID 92 (L): C 177.928 177.928 177.838 0.090 RESID 92 (L): CA 56.351 56.351 55.861 0.490 RESID 92 (L): CB 39.780 39.780 41.087 -1.307 RESID 92 (L): H 8.833 8.833 7.527 1.306 RESID 93 (R): N 123.398 123.398 120.265 3.133 RESID 93 (R): HA 3.997 3.997 3.905 0.092 RESID 93 (R): C 176.350 176.350 177.558 -1.208 RESID 93 (R): CA 58.848 58.848 58.973 -0.125 RESID 93 (R): CB 28.592 28.592 29.954 -1.363 RESID 93 (R): H 7.746 7.746 7.398 0.348 RESID 94 (A): N 122.480 122.480 121.131 1.349 RESID 94 (A): HA 4.261 4.261 4.181 0.080 RESID 94 (A): C 179.805 179.805 179.081 0.724 RESID 94 (A): CA 54.529 54.529 55.185 -0.656 RESID 94 (A): CB 16.423 16.423 18.024 -1.601 RESID 94 (A): H 7.322 7.322 7.409 -0.087 RESID 95 (T): N 116.936 116.936 116.456 0.480 RESID 95 (T): HA 4.045 4.045 3.818 0.227 RESID 95 (T): C 175.007 175.007 176.510 -1.503 RESID 95 (T): CA 64.868 64.868 67.260 -2.392 RESID 95 (T): CB 67.633 67.633 68.330 -0.697 RESID 95 (T): H 8.275 8.275 8.166 0.109 RESID 96 (A): N 123.969 123.969 123.598 0.371 RESID 96 (A): HA 3.904 3.904 4.002 -0.098 RESID 96 (A): C 178.184 178.184 179.174 -0.990 RESID 96 (A): CA 54.098 54.098 55.090 -0.992 RESID 96 (A): CB 18.118 18.118 18.366 -0.248 RESID 96 (A): H 8.688 8.688 8.103 0.585 RESID 97 (R): N 117.393 117.393 116.914 0.479 RESID 97 (R): HA 3.857 3.857 4.135 -0.278 RESID 97 (R): C 176.770 176.770 178.944 -2.174 RESID 97 (R): CA 58.669 58.669 58.617 0.052 RESID 97 (R): CB 28.932 28.932 29.813 -0.881 RESID 97 (R): H 8.073 8.073 7.606 0.467 RESID 98 (E): N 118.029 118.029 120.763 -2.734 RESID 98 (E): HA 4.180 4.180 4.091 0.089 RESID 98 (E): C 178.865 178.865 178.810 0.055 RESID 98 (E): CA 57.867 57.867 59.525 -1.658 RESID 98 (E): CB 27.704 27.704 29.253 -1.549 RESID 98 (E): H 7.896 7.896 8.505 -0.609 RESID 99 (Q): N 119.735 119.735 117.016 2.719 RESID 99 (Q): HA 4.185 4.185 4.113 0.072 RESID 99 (Q): C 178.146 178.146 178.222 -0.076 RESID 99 (Q): CA 57.748 57.748 58.017 -0.269 RESID 99 (Q): CB 27.529 27.529 28.669 -1.141 RESID 99 (Q): H 8.320 8.320 8.192 0.128 RESID 100 (I): N 119.676 119.676 117.594 2.082 RESID 100 (I): HA 3.993 3.993 4.009 -0.016 RESID 100 (I): C 178.315 178.315 177.934 0.381 RESID 100 (I): CA 60.935 60.935 61.517 -0.582 RESID 100 (I): CB 34.935 34.935 37.601 -2.666 RESID 100 (I): H 8.398 8.398 7.609 0.789 RESID 101 (I): N 120.600 120.600 120.083 0.517 RESID 101 (I): HA 4.027 4.027 3.642 0.385 RESID 101 (I): C 177.006 177.006 177.648 -0.642 RESID 101 (I): CA 62.382 62.382 62.441 -0.059 RESID 101 (I): CB 36.195 36.195 36.076 0.119 RESID 101 (I): H 8.350 8.350 7.677 0.673 RESID 102 (S): N 116.172 116.172 114.112 2.060 RESID 102 (S): HA 4.589 4.589 4.487 0.102 RESID 102 (S): C 173.845 173.845 174.223 -0.378 RESID 102 (S): CA 58.735 58.735 58.714 0.021 RESID 102 (S): CB 62.254 62.254 63.174 -0.920 RESID 102 (S): H 7.896 7.896 7.663 0.233 RESID 103 (E): N 122.642 122.642 120.600 2.042 RESID 103 (E): HA 4.473 4.473 4.568 -0.095 RESID 103 (E): C 175.095 175.095 175.369 -0.274 RESID 103 (E): CA 55.006 55.006 55.295 -0.289 RESID 103 (E): CB 28.770 28.770 30.354 -1.584 RESID 103 (E): H 7.780 7.780 7.691 0.089 N HA C CA CB H RESID 7 (R): 0.127 -0.063 -0.061 0.916 0.497 -0.398 RESID 8 (E): -0.365 -0.022 0.490 -0.812 -2.517 0.301 RESID 9 (R): 1.379 -0.025 0.998 1.005 -2.089 0.214 RESID 10 (A): 3.289 0.110 0.156 -0.055 0.131 -0.309 RESID 11 (H): 1.435 0.523 -1.552 -2.301 -2.139 0.062 RESID 12 (E): -0.108 0.261 -0.346 -2.114 -0.615 -0.506 RESID 13 (A): 4.980 -0.193 0.885 1.636 -2.832 0.561 RESID 14 (K): 1.684 -0.346 -1.091 -0.416 -2.676 0.068 RESID 15 (F): -1.901 0.236 -0.492 -1.894 -1.119 -0.168 RESID 16 (A): 4.515 -0.061 0.770 -0.168 -1.374 -0.109 RESID 17 (H): -0.546 0.279 ----- -1.423 -4.437 0.541 RESID 18 (D): 2.777 0.325 ----- -2.395 -1.415 0.050 RESID 19 (A): 6.552 -0.128 ----- 0.196 -2.760 0.349 RESID 20 (E): -0.340 0.258 ----- -2.886 -1.253 -0.585 RESID 21 (L): 4.106 -0.252 ----- -0.469 -1.612 0.168 RESID 22 (N): -0.930 0.788 ----- -0.510 -1.109 0.457 RESID 23 (F): 0.879 0.363 ----- -2.289 -1.844 -0.501 RESID 24 (K): 2.864 0.232 1.630 -1.427 -0.670 0.751 RESID 25 (A): 3.452 -0.105 -1.325 -0.502 -2.070 1.442 RESID 26 (E): 1.896 0.113 0.470 -0.295 -0.693 0.168 RESID 27 (A): 2.230 -0.080 4.149 2.449 -2.053 0.480 RESID 28 (R): 2.860 -0.099 -0.883 -0.766 -1.967 0.429 RESID 29 (R): 2.312 -0.318 ----- -0.007 -0.218 0.578 RESID 30 (N): 3.122 0.032 -0.868 -0.690 -2.782 0.016 RESID 31 (R): 3.016 0.150 1.126 -0.013 -2.429 0.160 RESID 32 (L): 7.758 -0.630 3.692 2.811 -1.196 1.440 RESID 33 (L): 2.597 0.232 -0.578 -1.737 -0.311 1.926 RESID 34 (G): 3.518 ----- -1.211 -1.768 ----- 0.188 RESID 35 (E): 1.534 0.030 0.236 0.631 -1.827 0.996 RESID 36 (W): 2.351 0.308 0.215 -1.971 -3.140 0.877 RESID 37 (A): 4.101 0.281 -1.939 -0.703 0.864 1.556 RESID 38 (A): -1.331 -0.331 -1.018 -0.791 -1.381 0.381 RESID 39 (G): -3.966 ----- 0.390 -1.457 ----- -0.053 RESID 40 (L): 4.359 0.163 0.552 -0.771 -1.006 -0.312 RESID 41 (L): 3.238 -0.082 -1.577 -1.216 -1.127 0.411 RESID 42 (G): 2.516 ----- -0.916 -0.832 ----- 0.174 RESID 43 (K): -2.299 0.123 0.426 -0.963 -0.345 0.157 RESID 44 (T): -0.061 0.349 -0.746 -2.871 -0.367 0.613 RESID 45 (G): -6.099 ----- 0.826 0.420 ----- 0.533 RESID 46 (D): 5.587 0.072 0.152 -0.351 -1.969 0.649 RESID 47 (D): 1.921 0.219 ----- -1.837 -1.548 0.168 RESID 48 (A): 0.248 -0.121 ----- -1.700 -2.285 -0.410 RESID 49 (R): 2.218 0.006 ----- -0.470 -1.234 -0.508 RESID 50 (A): -1.062 0.044 ----- -0.837 -1.899 0.821 RESID 51 (Y): -1.936 0.130 0.732 -0.092 -1.282 -0.047 RESID 52 (A): 2.561 0.020 0.490 -0.077 -2.119 0.258 RESID 53 (L): 3.438 0.000 -0.855 -0.316 -1.532 0.113 RESID 54 (T): -2.663 0.137 ----- -1.969 -1.548 0.541 RESID 55 (V): 1.021 -0.055 ----- -0.543 -2.412 -0.304 RESID 56 (V): 3.491 -0.135 ----- -5.981 2.174 0.168 RESID 57 (T): -3.358 0.426 ----- -3.322 -0.905 0.087 RESID 58 (S): 4.278 0.341 ----- -2.169 -0.393 -0.123 RESID 59 (D): -1.674 -0.058 0.683 -2.325 -2.735 0.146 RESID 60 (F): ----- -0.345 ----- 0.869 -5.425 ----- RESID 63 (P): ----- 0.058 ----- -6.774 -1.550 ----- RESID 64 (G): 3.026 ----- ----- -0.402 ----- 0.564 RESID 65 (D): 2.794 -0.079 ----- 1.056 -1.939 0.321 RESID 66 (E): 2.849 0.871 ----- 1.933 -3.086 1.654 RESID 67 (D): 1.614 0.424 ----- -0.916 -0.701 -0.094 RESID 68 (V): 4.515 0.058 ----- 0.028 -1.399 0.336 RESID 69 (F): 7.206 -0.490 ----- 3.367 -0.165 0.994 RESID 70 (R): -2.482 -0.374 1.831 -0.559 -0.789 1.098 RESID 71 (K): 5.857 -0.195 0.260 2.380 -1.929 -0.210 RESID 72 (L): -1.990 -0.566 -0.199 -0.037 -1.592 0.030 RESID 73 (A): -1.527 -0.248 0.592 -1.968 -2.547 0.801 RESID 74 (A): 1.502 0.211 0.568 -0.722 -1.423 -0.672 RESID 75 (D): 0.719 -0.045 -0.388 -0.895 -3.012 0.937 RESID 76 (L): -5.600 0.124 -0.603 -0.968 -0.345 0.480 RESID 77 (E): 2.681 0.268 -0.648 -0.301 -2.074 -0.450 RESID 78 (G): 4.389 ----- -1.774 -1.661 ----- 0.554 RESID 79 (K): 1.914 0.197 0.520 -1.087 -1.228 0.652 RESID 80 (A): -0.309 0.218 -1.350 -1.543 -0.373 0.670 RESID 81 (D): -3.740 0.374 ----- -3.409 -1.232 0.171 RESID 82 (E): -1.065 0.466 -0.782 -0.192 -1.644 0.134 RESID 83 (E): 2.646 0.019 -0.092 0.609 -0.368 0.169 RESID 84 (T): 2.419 0.104 0.219 -1.181 -2.028 0.674 RESID 85 (I): 2.009 0.224 -2.438 -0.987 0.181 1.078 RESID 86 (R): -0.170 0.175 ----- -0.581 -0.813 1.351 RESID 87 (A): -0.976 0.328 ----- -1.267 -1.698 0.495 RESID 88 (K): 4.134 0.174 ----- -3.598 -2.309 0.287 RESID 89 (M): 0.204 0.008 ----- 0.161 -0.364 0.652 RESID 90 (V): 2.790 0.201 -0.420 -0.902 0.183 -0.120 RESID 91 (E): 3.399 -0.154 -1.617 -1.130 1.108 0.485 RESID 92 (L): -2.525 0.171 0.090 0.490 -1.307 1.306 RESID 93 (R): 3.133 0.092 -1.208 -0.125 -1.363 0.348 RESID 94 (A): 1.349 0.080 0.724 -0.656 -1.601 -0.087 RESID 95 (T): 0.480 0.227 -1.503 -2.392 -0.697 0.109 RESID 96 (A): 0.371 -0.098 -0.990 -0.992 -0.248 0.585 RESID 97 (R): 0.479 -0.278 -2.174 0.052 -0.881 0.467 RESID 98 (E): -2.734 0.089 0.055 -1.658 -1.549 -0.609 RESID 99 (Q): 2.719 0.072 -0.076 -0.269 -1.141 0.128 RESID 100 (I): 2.082 -0.016 0.381 -0.582 -2.666 0.789 RESID 101 (I): 0.517 0.385 -0.642 -0.059 0.119 0.673 RESID 102 (S): 2.060 0.102 -0.378 0.021 -0.920 0.233 RESID 103 (E): 2.042 -0.095 -0.274 -0.289 -1.584 0.089 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 94 Average Difference: -1.396 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 90 Average Difference: -0.066 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 65 Average Difference: 0.134 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.699 ppm Count: 96 Average Difference: 0.794 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.783 ppm Count: 90 Average Difference: 1.393 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 94 Average Difference: -0.340 +/- 0.525 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.113 0.435 RESID 4 (F): HA 4.680 4.680 4.001 0.679 RESID 4 (F): CA 57.087 57.087 60.391 -3.304 RESID 4 (F): CB 38.126 38.126 38.527 -0.401 RESID 4 (F): H 8.328 8.328 8.708 -0.380 RESID 7 (R): N 121.962 121.962 124.374 -2.412 RESID 7 (R): HA 4.265 4.265 4.090 0.175 RESID 7 (R): C 176.683 176.683 176.705 -0.022 RESID 7 (R): CA 56.502 56.502 56.739 -0.237 RESID 7 (R): CB 28.840 28.840 30.123 -1.283 RESID 7 (R): H 8.339 8.339 8.411 -0.072 RESID 8 (E): N 121.095 121.095 124.122 -3.027 RESID 8 (E): HA 4.233 4.233 4.310 -0.077 RESID 8 (E): C 176.964 176.964 176.581 0.383 RESID 8 (E): CA 57.517 57.517 56.427 1.090 RESID 8 (E): CB 27.744 27.744 30.686 -2.942 RESID 8 (E): H 8.384 8.384 8.616 -0.232 RESID 9 (R): N 121.320 121.320 119.459 1.861 RESID 9 (R): HA 4.310 4.310 4.348 -0.038 RESID 9 (R): C 176.563 176.563 175.568 0.995 RESID 9 (R): CA 56.233 56.233 55.270 0.963 RESID 9 (R): CB 28.977 28.977 30.807 -1.830 RESID 9 (R): H 8.291 8.291 8.350 -0.059 RESID 10 (A): N 123.900 123.900 121.132 2.768 RESID 10 (A): HA 4.333 4.333 4.055 0.278 RESID 10 (A): C 178.129 178.129 177.796 0.333 RESID 10 (A): CA 52.348 52.348 52.665 -0.317 RESID 10 (A): CB 17.396 17.396 17.744 -0.347 RESID 10 (A): H 8.225 8.225 8.523 -0.298 RESID 11 (H): N 117.829 117.829 116.534 1.295 RESID 11 (H): HA 4.740 4.740 4.244 0.496 RESID 11 (H): C 175.013 175.013 176.150 -1.137 RESID 11 (H): CA 55.041 55.041 57.068 -2.027 RESID 11 (H): CB 27.391 27.391 29.828 -2.437 RESID 11 (H): H 8.500 8.500 8.432 0.068 RESID 12 (E): N 121.398 121.398 120.643 0.755 RESID 12 (E): HA 4.326 4.326 4.117 0.209 RESID 12 (E): C 176.808 176.808 178.844 -2.036 RESID 12 (E): CA 56.517 56.517 58.889 -2.372 RESID 12 (E): CB 28.289 28.289 28.945 -0.656 RESID 12 (E): H 8.456 8.456 8.637 -0.181 RESID 13 (A): N 124.231 124.231 120.857 3.374 RESID 13 (A): HA 4.309 4.309 4.435 -0.126 RESID 13 (A): C 178.197 178.197 179.193 -0.996 RESID 13 (A): CA 53.511 53.511 52.969 0.542 RESID 13 (A): CB 17.174 17.174 18.336 -1.162 RESID 13 (A): H 8.444 8.444 8.587 -0.143 RESID 14 (K): N 120.159 120.159 119.494 0.665 RESID 14 (K): HA 4.257 4.257 4.246 0.011 RESID 14 (K): C 176.757 176.757 177.652 -0.895 RESID 14 (K): CA 56.461 56.461 57.872 -1.411 RESID 14 (K): CB 31.191 31.191 32.078 -0.887 RESID 14 (K): H 8.136 8.136 7.577 0.559 RESID 15 (F): N 118.588 118.588 118.547 0.041 RESID 15 (F): HA 4.527 4.527 4.327 0.200 RESID 15 (F): C 175.635 175.635 176.455 -0.820 RESID 15 (F): CA 57.992 57.992 61.246 -3.254 RESID 15 (F): CB 37.908 37.908 39.228 -1.320 RESID 15 (F): H 7.998 7.998 7.759 0.239 RESID 16 (A): N 122.847 122.847 118.458 4.389 RESID 16 (A): HA 4.317 4.317 4.281 0.036 RESID 16 (A): C 177.641 177.641 177.341 0.300 RESID 16 (A): CA 52.317 52.317 52.834 -0.517 RESID 16 (A): CB 17.378 17.378 18.577 -1.199 RESID 16 (A): H 8.172 8.172 8.177 -0.005 RESID 17 (H): N 115.904 115.904 116.178 -0.274 RESID 17 (H): HA 4.839 4.839 4.737 0.102 RESID 17 (H): CA 54.594 54.594 57.134 -2.540 RESID 17 (H): CB 27.532 27.532 32.922 -5.390 RESID 17 (H): H 8.218 8.218 8.278 -0.060 RESID 18 (D): N 121.432 121.432 122.878 -1.446 RESID 18 (D): HA 4.758 4.758 4.786 -0.028 RESID 18 (D): CA 53.004 53.004 53.910 -0.906 RESID 18 (D): CB 39.571 39.571 39.629 -0.058 RESID 18 (D): H 8.103 8.103 8.580 -0.477 RESID 19 (A): N 126.628 126.628 127.323 -0.695 RESID 19 (A): HA 4.303 4.303 3.952 0.351 RESID 19 (A): CA 53.177 53.177 55.298 -2.121 RESID 19 (A): CB 17.231 17.231 19.081 -1.850 RESID 19 (A): H 8.588 8.588 7.761 0.827 RESID 20 (E): N 119.826 119.826 118.423 1.403 RESID 20 (E): HA 4.314 4.314 4.119 0.195 RESID 20 (E): CA 57.403 57.403 58.832 -1.429 RESID 20 (E): CB 27.780 27.780 29.151 -1.371 RESID 20 (E): H 8.391 8.391 8.488 -0.097 RESID 21 (L): N 122.268 122.268 119.523 2.745 RESID 21 (L): HA 4.179 4.179 4.000 0.179 RESID 21 (L): CA 56.531 56.531 56.755 -0.224 RESID 21 (L): CB 40.255 40.255 41.748 -1.493 RESID 21 (L): H 8.134 8.134 7.802 0.332 RESID 22 (N): N 118.005 118.005 116.995 1.010 RESID 22 (N): HA 4.665 4.665 4.082 0.583 RESID 22 (N): CA 55.493 55.493 55.336 0.157 RESID 22 (N): CB 37.084 37.084 38.396 -1.312 RESID 22 (N): H 8.456 8.456 7.705 0.751 RESID 23 (F): N 121.379 121.379 120.786 0.593 RESID 23 (F): HA 4.509 4.509 4.143 0.366 RESID 23 (F): CA 59.496 59.496 61.391 -1.895 RESID 23 (F): CB 37.380 37.380 39.267 -1.887 RESID 23 (F): H 8.453 8.453 8.566 -0.113 RESID 24 (K): N 120.674 120.674 117.994 2.680 RESID 24 (K): HA 4.191 4.191 4.011 0.180 RESID 24 (K): C 179.309 179.309 177.186 2.123 RESID 24 (K): CA 58.132 58.132 59.003 -0.871 RESID 24 (K): CB 31.828 31.828 32.413 -0.585 RESID 24 (K): H 8.504 8.504 7.837 0.667 RESID 25 (A): N 123.584 123.584 117.882 5.702 RESID 25 (A): HA 4.146 4.146 4.334 -0.188 RESID 25 (A): C 178.243 178.243 178.577 -0.334 RESID 25 (A): CA 53.760 53.760 53.814 -0.054 RESID 25 (A): CB 16.827 16.827 19.379 -2.552 RESID 25 (A): H 8.841 8.841 7.346 1.495 RESID 26 (E): N 122.239 122.239 117.080 5.159 RESID 26 (E): HA 4.083 4.083 4.166 -0.083 RESID 26 (E): C 177.265 177.265 177.054 0.211 RESID 26 (E): CA 57.850 57.850 57.217 0.633 RESID 26 (E): CB 28.891 28.891 29.811 -0.920 RESID 26 (E): H 8.482 8.482 7.611 0.871 RESID 27 (A): N 122.124 122.124 122.178 -0.054 RESID 27 (A): HA 4.352 4.352 4.137 0.215 RESID 27 (A): C 180.552 180.552 178.527 2.025 RESID 27 (A): CA 53.519 53.519 52.768 0.751 RESID 27 (A): CB 16.410 16.410 19.539 -3.129 RESID 27 (A): H 8.043 8.043 7.228 0.815 RESID 28 (R): N 120.375 120.375 115.084 5.291 RESID 28 (R): HA 4.441 4.441 3.938 0.503 RESID 28 (R): C 176.309 176.309 177.951 -1.642 RESID 28 (R): CA 55.369 55.369 58.924 -3.555 RESID 28 (R): CB 28.480 28.480 28.198 0.282 RESID 28 (R): H 8.101 8.101 8.784 -0.683 RESID 29 (R): N 122.734 122.734 118.603 4.131 RESID 29 (R): HA 3.743 3.743 3.969 -0.226 RESID 29 (R): CA 58.672 58.672 58.777 -0.105 RESID 29 (R): CB 29.051 29.051 29.899 -0.848 RESID 29 (R): H 8.901 8.901 8.182 0.719 RESID 30 (N): N 119.961 119.961 114.530 5.431 RESID 30 (N): HA 4.634 4.634 4.757 -0.123 RESID 30 (N): C 175.888 175.888 176.373 -0.485 RESID 30 (N): CA 55.147 55.147 54.186 0.961 RESID 30 (N): CB 35.418 35.418 39.187 -3.769 RESID 30 (N): H 8.429 8.429 7.938 0.491 RESID 31 (R): N 123.400 123.400 122.116 1.284 RESID 31 (R): HA 4.282 4.282 4.044 0.238 RESID 31 (R): C 177.804 177.804 178.359 -0.555 RESID 31 (R): CA 58.132 58.132 58.737 -0.605 RESID 31 (R): CB 27.636 27.636 29.589 -1.953 RESID 31 (R): H 8.052 8.052 7.851 0.201 RESID 32 (L): N 119.872 119.872 117.298 2.574 RESID 32 (L): HA 4.318 4.318 4.631 -0.313 RESID 32 (L): C 180.602 180.602 177.882 2.720 RESID 32 (L): CA 56.471 56.471 56.283 0.188 RESID 32 (L): CB 40.558 40.558 41.788 -1.230 RESID 32 (L): H 8.752 8.752 7.395 1.357 RESID 33 (L): N 124.468 124.468 120.520 3.948 RESID 33 (L): HA 4.301 4.301 4.148 0.153 RESID 33 (L): C 177.992 177.992 178.654 -0.662 RESID 33 (L): CA 56.482 56.482 57.099 -0.617 RESID 33 (L): CB 41.626 41.626 41.314 0.312 RESID 33 (L): H 9.273 9.273 7.346 1.927 RESID 34 (G): N 109.045 109.045 106.409 2.636 RESID 34 (G): C 174.530 174.530 175.834 -1.304 RESID 34 (G): CA 45.447 45.447 47.204 -1.757 RESID 34 (G): H 8.907 8.907 7.876 1.031 RESID 35 (E): N 123.414 123.414 121.694 1.720 RESID 35 (E): HA 4.177 4.177 4.173 0.004 RESID 35 (E): C 178.866 178.866 178.687 0.179 RESID 35 (E): CA 59.564 59.564 58.946 0.618 RESID 35 (E): CB 27.692 27.692 29.642 -1.950 RESID 35 (E): H 8.935 8.935 7.872 1.063 RESID 36 (W): N 124.774 124.774 122.395 2.379 RESID 36 (W): HA 4.604 4.604 4.331 0.273 RESID 36 (W): C 177.618 177.618 177.719 -0.101 RESID 36 (W): CA 58.867 58.867 61.316 -2.449 RESID 36 (W): CB 26.021 26.021 29.416 -3.394 RESID 36 (W): H 8.531 8.531 7.504 1.027 RESID 37 (A): N 123.777 123.777 120.647 3.130 RESID 37 (A): HA 3.403 3.403 3.452 -0.049 RESID 37 (A): C 177.427 177.427 179.498 -2.071 RESID 37 (A): CA 53.148 53.148 54.930 -1.782 RESID 37 (A): CB 18.440 18.440 17.840 0.600 RESID 37 (A): H 9.141 9.141 8.237 0.904 RESID 38 (A): N 119.259 119.259 121.163 -1.904 RESID 38 (A): HA 3.523 3.523 3.840 -0.317 RESID 38 (A): C 178.670 178.670 179.448 -0.778 RESID 38 (A): CA 53.882 53.882 55.307 -1.425 RESID 38 (A): CB 17.083 17.083 18.360 -1.277 RESID 38 (A): H 8.788 8.788 8.718 0.070 RESID 39 (G): N 104.011 104.011 107.464 -3.453 RESID 39 (G): C 177.232 177.232 176.956 0.276 RESID 39 (G): CA 45.519 45.519 46.876 -1.357 RESID 39 (G): H 7.756 7.756 7.993 -0.237 RESID 40 (L): N 125.340 125.340 122.277 3.063 RESID 40 (L): HA 4.111 4.111 3.818 0.293 RESID 40 (L): C 178.203 178.203 178.171 0.032 RESID 40 (L): CA 56.123 56.123 57.023 -0.900 RESID 40 (L): CB 40.764 40.764 41.648 -0.884 RESID 40 (L): H 7.511 7.511 7.824 -0.313 RESID 41 (L): N 117.234 117.234 114.135 3.099 RESID 41 (L): HA 4.139 4.139 4.071 0.068 RESID 41 (L): C 176.119 176.119 177.869 -1.750 RESID 41 (L): CA 53.213 53.213 55.182 -1.969 RESID 41 (L): CB 41.092 41.092 42.070 -0.978 RESID 41 (L): H 7.692 7.692 7.811 -0.119 RESID 42 (G): N 109.595 109.595 106.369 3.226 RESID 42 (G): C 173.775 173.775 174.442 -0.667 RESID 42 (G): CA 44.409 44.409 45.176 -0.767 RESID 42 (G): H 7.896 7.896 7.405 0.491 RESID 43 (K): N 119.965 119.965 122.905 -2.940 RESID 43 (K): HA 4.737 4.737 4.415 0.322 RESID 43 (K): C 175.246 175.246 175.345 -0.099 RESID 43 (K): CA 54.189 54.189 56.006 -1.817 RESID 43 (K): CB 33.208 33.208 33.239 -0.031 RESID 43 (K): H 8.104 8.104 8.035 0.069 RESID 44 (T): N 114.199 114.199 112.260 1.939 RESID 44 (T): HA 4.773 4.773 4.487 0.286 RESID 44 (T): C 174.392 174.392 174.407 -0.015 RESID 44 (T): CA 58.348 58.348 60.346 -1.998 RESID 44 (T): CB 70.921 70.921 71.856 -0.935 RESID 44 (T): H 8.958 8.958 8.259 0.699 RESID 45 (G): N 109.657 109.657 112.111 -2.454 RESID 45 (G): C 175.330 175.330 174.960 0.370 RESID 45 (G): CA 45.315 45.315 45.577 -0.262 RESID 45 (G): H 8.885 8.885 8.414 0.471 RESID 46 (D): N 128.403 128.403 124.043 4.360 RESID 46 (D): HA 4.561 4.561 4.412 0.149 RESID 46 (D): C 177.343 177.343 177.681 -0.338 RESID 46 (D): CA 55.829 55.829 56.682 -0.853 RESID 46 (D): CB 39.039 39.039 40.819 -1.780 RESID 46 (D): H 9.318 9.318 8.836 0.482 RESID 47 (D): N 121.367 121.367 119.770 1.597 RESID 47 (D): HA 4.668 4.668 4.355 0.313 RESID 47 (D): CA 55.545 55.545 57.706 -2.161 RESID 47 (D): CB 39.415 39.415 40.639 -1.224 RESID 47 (D): H 8.521 8.521 8.274 0.247 RESID 48 (A): N 123.210 123.210 122.100 1.110 RESID 48 (A): HA 3.940 3.940 4.234 -0.294 RESID 48 (A): CA 53.331 53.331 54.958 -1.627 RESID 48 (A): CB 16.036 16.036 18.890 -2.854 RESID 48 (A): H 7.262 7.262 7.682 -0.420 RESID 49 (R): N 120.088 120.088 119.116 0.972 RESID 49 (R): HA 4.126 4.126 3.942 0.184 RESID 49 (R): CA 57.876 57.876 59.378 -1.502 RESID 49 (R): CB 28.774 28.774 30.122 -1.348 RESID 49 (R): H 7.805 7.805 8.331 -0.526 RESID 50 (A): N 121.061 121.061 121.281 -0.220 RESID 50 (A): HA 4.218 4.218 4.063 0.155 RESID 50 (A): CA 53.399 53.399 54.815 -1.416 RESID 50 (A): CB 16.672 16.672 18.348 -1.676 RESID 50 (A): H 8.387 8.387 8.383 0.004 RESID 51 (Y): N 119.264 119.264 121.520 -2.256 RESID 51 (Y): HA 4.231 4.231 4.161 0.070 RESID 51 (Y): C 178.335 178.335 177.070 1.265 RESID 51 (Y): CA 60.493 60.493 60.005 0.488 RESID 51 (Y): CB 37.094 37.094 38.313 -1.219 RESID 51 (Y): H 8.095 8.095 7.573 0.522 RESID 52 (A): N 124.002 124.002 120.490 3.512 RESID 52 (A): HA 3.899 3.899 3.694 0.205 RESID 52 (A): C 178.352 178.352 178.796 -0.444 RESID 52 (A): CA 54.394 54.394 53.828 0.566 RESID 52 (A): CB 16.369 16.369 17.951 -1.582 RESID 52 (A): H 8.651 8.651 8.367 0.284 RESID 53 (L): N 116.593 116.593 116.050 0.543 RESID 53 (L): HA 4.301 4.301 4.136 0.165 RESID 53 (L): C 177.452 177.452 178.062 -0.610 RESID 53 (L): CA 55.412 55.412 56.615 -1.203 RESID 53 (L): CB 40.510 40.510 42.097 -1.587 RESID 53 (L): H 7.664 7.664 7.303 0.361 RESID 54 (T): N 110.998 110.998 114.378 -3.380 RESID 54 (T): HA 4.401 4.401 4.491 -0.090 RESID 54 (T): CA 61.997 61.997 61.759 0.238 RESID 54 (T): CB 67.988 67.988 68.706 -0.718 RESID 54 (T): H 7.962 7.962 7.973 -0.011 RESID 55 (V): N 123.907 123.907 119.408 4.499 RESID 55 (V): HA 3.869 3.869 4.421 -0.552 RESID 55 (V): CA 62.373 62.373 60.816 1.557 RESID 55 (V): CB 29.037 29.037 32.330 -3.293 RESID 55 (V): H 7.217 7.217 7.855 -0.638 RESID 56 (V): N 119.176 119.176 123.921 -4.745 RESID 56 (V): HA 4.300 4.300 4.222 0.078 RESID 56 (V): CA 55.363 55.363 62.873 -7.510 RESID 56 (V): CB 32.466 32.466 29.663 2.803 RESID 56 (V): H 7.474 7.474 7.683 -0.209 RESID 57 (T): N 114.951 114.951 123.111 -8.160 RESID 57 (T): HA 4.509 4.509 4.551 -0.042 RESID 57 (T): CA 60.698 60.698 61.142 -0.445 RESID 57 (T): CB 68.177 68.177 70.093 -1.916 RESID 57 (T): H 7.992 7.992 8.040 -0.048 RESID 58 (S): N 119.820 119.820 123.033 -3.213 RESID 58 (S): HA 4.554 4.554 4.680 -0.126 RESID 58 (S): CA 57.409 57.409 57.753 -0.344 RESID 58 (S): CB 62.399 62.399 64.628 -2.229 RESID 58 (S): H 8.473 8.473 8.362 0.111 RESID 59 (D): N 122.199 122.199 125.361 -3.162 RESID 59 (D): HA 4.762 4.762 4.901 -0.139 RESID 59 (D): C 175.459 175.459 174.166 1.293 RESID 59 (D): CA 52.469 52.469 54.265 -1.796 RESID 59 (D): CB 39.455 39.455 41.344 -1.889 RESID 59 (D): H 8.285 8.285 8.540 -0.255 RESID 60 (F): HA 4.182 4.182 4.532 -0.350 RESID 60 (F): CA 59.253 59.253 57.700 1.553 RESID 60 (F): CB 35.163 35.163 41.831 -6.668 RESID 63 (P): HA 4.606 4.606 4.569 0.037 RESID 63 (P): CA 55.716 55.716 62.909 -7.193 RESID 63 (P): CB 30.732 30.732 32.814 -2.082 RESID 64 (G): N 110.382 110.382 107.861 2.521 RESID 64 (G): CA 44.280 44.280 45.521 -1.241 RESID 64 (G): H 8.706 8.706 8.978 -0.272 RESID 65 (D): N 121.977 121.977 118.803 3.174 RESID 65 (D): HA 4.663 4.663 4.738 -0.075 RESID 65 (D): CA 55.765 55.765 53.922 1.843 RESID 65 (D): CB 39.579 39.579 42.179 -2.600 RESID 65 (D): H 8.661 8.661 7.922 0.739 RESID 66 (E): N 120.065 120.065 117.691 2.374 RESID 66 (E): HA 4.437 4.437 3.767 0.670 RESID 66 (E): CA 57.520 57.520 57.006 0.514 RESID 66 (E): CB 27.598 27.598 28.962 -1.364 RESID 66 (E): H 8.643 8.643 8.551 0.092 RESID 67 (D): N 120.033 120.033 116.635 3.398 RESID 67 (D): HA 4.609 4.609 4.533 0.076 RESID 67 (D): CA 55.601 55.601 55.431 0.170 RESID 67 (D): CB 39.106 39.106 40.348 -1.242 RESID 67 (D): H 8.272 8.272 8.658 -0.386 RESID 68 (V): N 123.206 123.206 117.886 5.320 RESID 68 (V): HA 3.817 3.817 4.172 -0.355 RESID 68 (V): CA 65.715 65.715 64.355 1.360 RESID 68 (V): CB 30.705 30.705 33.212 -2.507 RESID 68 (V): H 8.045 8.045 7.591 0.454 RESID 69 (F): N 120.600 120.600 122.899 -2.299 RESID 69 (F): HA 4.158 4.158 4.079 0.079 RESID 69 (F): CA 61.013 61.013 61.812 -0.799 RESID 69 (F): CB 37.455 37.455 39.033 -1.579 RESID 69 (F): H 8.488 8.488 8.236 0.252 RESID 70 (R): N 117.820 117.820 118.019 -0.199 RESID 70 (R): HA 3.755 3.755 3.871 -0.116 RESID 70 (R): C 178.813 178.813 177.327 1.486 RESID 70 (R): CA 58.184 58.184 58.519 -0.335 RESID 70 (R): CB 28.899 28.899 30.098 -1.199 RESID 70 (R): H 8.611 8.611 8.262 0.349 RESID 71 (K): N 121.726 121.726 117.726 4.000 RESID 71 (K): HA 4.253 4.253 4.348 -0.095 RESID 71 (K): C 177.020 177.020 178.010 -0.990 RESID 71 (K): CA 58.490 58.490 57.138 1.352 RESID 71 (K): CB 31.216 31.216 33.056 -1.840 RESID 71 (K): H 7.686 7.686 7.593 0.093 RESID 72 (L): N 119.355 119.355 120.742 -1.387 RESID 72 (L): HA 4.051 4.051 4.171 -0.120 RESID 72 (L): C 177.378 177.378 178.870 -1.492 RESID 72 (L): CA 56.317 56.317 57.447 -1.130 RESID 72 (L): CB 41.148 41.148 41.857 -0.709 RESID 72 (L): H 8.215 8.215 8.482 -0.267 RESID 73 (A): N 121.106 121.106 121.548 -0.442 RESID 73 (A): HA 3.767 3.767 3.920 -0.153 RESID 73 (A): C 179.644 179.644 177.885 1.759 RESID 73 (A): CA 53.263 53.263 54.788 -1.525 RESID 73 (A): CB 15.930 15.930 17.853 -1.923 RESID 73 (A): H 9.143 9.143 7.783 1.360 RESID 74 (A): N 119.383 119.383 118.967 0.416 RESID 74 (A): HA 4.384 4.384 4.113 0.271 RESID 74 (A): C 179.752 179.752 179.527 0.225 RESID 74 (A): CA 53.524 53.524 54.057 -0.533 RESID 74 (A): CB 17.094 17.094 18.629 -1.535 RESID 74 (A): H 7.403 7.403 8.086 -0.683 RESID 75 (D): N 120.226 120.226 120.975 -0.749 RESID 75 (D): HA 4.523 4.523 4.407 0.116 RESID 75 (D): C 177.704 177.704 178.231 -0.527 RESID 75 (D): CA 55.312 55.312 56.374 -1.062 RESID 75 (D): CB 38.326 38.326 40.632 -2.306 RESID 75 (D): H 8.536 8.536 7.821 0.715 RESID 76 (L): N 115.468 115.468 121.088 -5.620 RESID 76 (L): HA 4.392 4.392 4.234 0.158 RESID 76 (L): C 174.790 174.790 175.660 -0.870 RESID 76 (L): CA 52.624 52.624 53.719 -1.095 RESID 76 (L): CB 39.594 39.594 40.190 -0.596 RESID 76 (L): H 8.612 8.612 7.994 0.618 RESID 77 (E): N 124.725 124.725 121.640 3.085 RESID 77 (E): HA 4.343 4.343 4.029 0.314 RESID 77 (E): C 176.953 176.953 177.286 -0.333 RESID 77 (E): CA 57.345 57.345 57.671 -0.326 RESID 77 (E): CB 27.555 27.555 29.180 -1.625 RESID 77 (E): H 7.158 7.158 7.645 -0.487 RESID 78 (G): N 118.105 118.105 114.155 3.950 RESID 78 (G): C 173.075 173.075 174.839 -1.764 RESID 78 (G): CA 44.269 44.269 45.427 -1.158 RESID 78 (G): H 9.392 9.392 8.594 0.798 RESID 79 (K): N 120.237 120.237 118.864 1.373 RESID 79 (K): HA 4.663 4.663 4.514 0.149 RESID 79 (K): C 175.050 175.050 175.124 -0.074 RESID 79 (K): CA 54.683 54.683 55.837 -1.154 RESID 79 (K): CB 33.435 33.435 34.312 -0.877 RESID 79 (K): H 8.809 8.809 8.242 0.567 RESID 80 (A): N 121.135 121.135 122.547 -1.412 RESID 80 (A): HA 4.893 4.893 4.685 0.208 RESID 80 (A): C 174.051 174.051 174.852 -0.801 RESID 80 (A): CA 50.289 50.289 51.838 -1.549 RESID 80 (A): CB 20.483 20.483 21.569 -1.086 RESID 80 (A): H 8.169 8.169 7.679 0.490 RESID 81 (D): N 121.569 121.569 118.501 3.068 RESID 81 (D): HA 4.898 4.898 5.046 -0.148 RESID 81 (D): CA 50.397 50.397 53.381 -2.984 RESID 81 (D): CB 40.401 40.401 44.094 -3.693 RESID 81 (D): H 8.330 8.330 8.448 -0.118 RESID 82 (E): N 119.843 119.843 121.549 -1.706 RESID 82 (E): HA 4.185 4.185 4.181 0.004 RESID 82 (E): C 177.350 177.350 178.551 -1.201 RESID 82 (E): CA 59.676 59.676 61.122 -1.446 RESID 82 (E): CB 27.893 27.893 29.642 -1.748 RESID 82 (E): H 8.923 8.923 8.874 0.049 RESID 83 (E): N 119.348 119.348 117.825 1.523 RESID 83 (E): HA 4.177 4.177 4.074 0.103 RESID 83 (E): C 178.794 178.794 178.931 -0.137 RESID 83 (E): CA 59.082 59.082 59.542 -0.460 RESID 83 (E): CB 28.879 28.879 28.810 0.069 RESID 83 (E): H 8.832 8.832 8.762 0.070 RESID 84 (T): N 119.892 119.892 116.504 3.388 RESID 84 (T): HA 4.140 4.140 4.096 0.044 RESID 84 (T): C 176.165 176.165 177.003 -0.838 RESID 84 (T): CA 65.721 65.721 66.049 -0.328 RESID 84 (T): CB 66.751 66.751 68.489 -1.738 RESID 84 (T): H 8.576 8.576 8.124 0.452 RESID 85 (I): N 123.655 123.655 121.511 2.144 RESID 85 (I): HA 3.819 3.819 3.842 -0.023 RESID 85 (I): C 174.809 174.809 177.255 -2.446 RESID 85 (I): CA 64.891 64.891 65.589 -0.698 RESID 85 (I): CB 37.797 37.797 38.339 -0.542 RESID 85 (I): H 8.572 8.572 8.571 0.001 RESID 86 (R): N 119.670 119.670 119.585 0.085 RESID 86 (R): HA 4.186 4.186 3.382 0.804 RESID 86 (R): CA 58.766 58.766 58.123 0.643 RESID 86 (R): CB 28.165 28.165 29.214 -1.049 RESID 86 (R): H 9.092 9.092 8.347 0.745 RESID 87 (A): N 121.431 121.431 120.411 1.020 RESID 87 (A): HA 4.307 4.307 4.309 -0.002 RESID 87 (A): CA 53.558 53.558 53.348 0.210 RESID 87 (A): CB 16.382 16.382 19.016 -2.634 RESID 87 (A): H 8.242 8.242 8.352 -0.110 RESID 88 (K): N 122.742 122.742 120.664 2.078 RESID 88 (K): HA 4.011 4.011 3.926 0.085 RESID 88 (K): CA 55.172 55.172 58.556 -3.384 RESID 88 (K): CB 29.078 29.078 31.877 -2.799 RESID 88 (K): H 8.182 8.182 7.513 0.669 RESID 89 (M): N 118.686 118.686 117.424 1.262 RESID 89 (M): HA 3.854 3.854 4.092 -0.238 RESID 89 (M): CA 59.175 59.175 58.693 0.482 RESID 89 (M): CB 31.697 31.697 31.676 0.021 RESID 89 (M): H 8.504 8.504 7.373 1.131 RESID 90 (V): N 120.987 120.987 120.845 0.142 RESID 90 (V): HA 3.853 3.853 3.645 0.208 RESID 90 (V): C 178.017 178.017 177.928 0.089 RESID 90 (V): CA 64.868 64.868 66.466 -1.598 RESID 90 (V): CB 31.054 31.054 31.150 -0.096 RESID 90 (V): H 7.573 7.573 7.769 -0.196 RESID 91 (E): N 124.236 124.236 119.534 4.702 RESID 91 (E): HA 3.802 3.802 4.102 -0.300 RESID 91 (E): C 177.612 177.612 178.163 -0.551 RESID 91 (E): CA 58.414 58.414 58.180 0.234 RESID 91 (E): CB 30.606 30.606 29.605 1.001 RESID 91 (E): H 8.494 8.494 7.645 0.849 RESID 92 (L): N 114.818 114.818 119.549 -4.731 RESID 92 (L): HA 4.336 4.336 4.224 0.112 RESID 92 (L): C 177.928 177.928 178.172 -0.244 RESID 92 (L): CA 56.351 56.351 55.227 1.124 RESID 92 (L): CB 39.780 39.780 40.866 -1.086 RESID 92 (L): H 8.833 8.833 7.335 1.498 RESID 93 (R): N 123.398 123.398 121.499 1.899 RESID 93 (R): HA 3.997 3.997 3.802 0.195 RESID 93 (R): C 176.350 176.350 177.930 -1.580 RESID 93 (R): CA 58.848 58.848 60.234 -1.386 RESID 93 (R): CB 28.592 28.592 29.895 -1.303 RESID 93 (R): H 7.746 7.746 7.574 0.172 RESID 94 (A): N 122.480 122.480 119.843 2.637 RESID 94 (A): HA 4.261 4.261 3.958 0.302 RESID 94 (A): C 179.805 179.805 179.118 0.687 RESID 94 (A): CA 54.529 54.529 55.512 -0.983 RESID 94 (A): CB 16.423 16.423 18.123 -1.700 RESID 94 (A): H 7.322 7.322 7.593 -0.271 RESID 95 (T): N 116.936 116.936 115.190 1.746 RESID 95 (T): HA 4.045 4.045 3.845 0.200 RESID 95 (T): C 175.007 175.007 176.478 -1.471 RESID 95 (T): CA 64.868 64.868 66.912 -2.044 RESID 95 (T): CB 67.633 67.633 68.315 -0.682 RESID 95 (T): H 8.275 8.275 8.097 0.178 RESID 96 (A): N 123.969 123.969 124.093 -0.124 RESID 96 (A): HA 3.904 3.904 4.166 -0.262 RESID 96 (A): C 178.184 178.184 179.120 -0.936 RESID 96 (A): CA 54.098 54.098 54.766 -0.668 RESID 96 (A): CB 18.118 18.118 18.480 -0.362 RESID 96 (A): H 8.688 8.688 8.255 0.433 RESID 97 (R): N 117.393 117.393 117.486 -0.093 RESID 97 (R): HA 3.857 3.857 4.071 -0.214 RESID 97 (R): C 176.770 176.770 178.473 -1.703 RESID 97 (R): CA 58.669 58.669 58.928 -0.259 RESID 97 (R): CB 28.932 28.932 29.605 -0.673 RESID 97 (R): H 8.073 8.073 8.033 0.040 RESID 98 (E): N 118.029 118.029 120.237 -2.208 RESID 98 (E): HA 4.180 4.180 3.981 0.199 RESID 98 (E): C 178.865 178.865 179.086 -0.221 RESID 98 (E): CA 57.867 57.867 59.435 -1.568 RESID 98 (E): CB 27.704 27.704 29.273 -1.569 RESID 98 (E): H 7.896 7.896 8.214 -0.318 RESID 99 (Q): N 119.735 119.735 116.177 3.558 RESID 99 (Q): HA 4.185 4.185 4.118 0.067 RESID 99 (Q): C 178.146 178.146 178.231 -0.085 RESID 99 (Q): CA 57.748 57.748 57.378 0.370 RESID 99 (Q): CB 27.529 27.529 27.974 -0.445 RESID 99 (Q): H 8.320 8.320 7.896 0.424 RESID 100 (I): N 119.676 119.676 118.839 0.837 RESID 100 (I): HA 3.993 3.993 3.967 0.026 RESID 100 (I): C 178.315 178.315 178.188 0.127 RESID 100 (I): CA 60.935 60.935 62.132 -1.197 RESID 100 (I): CB 34.935 34.935 37.519 -2.584 RESID 100 (I): H 8.398 8.398 7.352 1.046 RESID 101 (I): N 120.600 120.600 119.813 0.787 RESID 101 (I): HA 4.027 4.027 3.741 0.286 RESID 101 (I): C 177.006 177.006 178.329 -1.323 RESID 101 (I): CA 62.382 62.382 64.042 -1.660 RESID 101 (I): CB 36.195 36.195 37.301 -1.106 RESID 101 (I): H 8.350 8.350 7.764 0.586 RESID 102 (S): N 116.172 116.172 115.116 1.056 RESID 102 (S): HA 4.589 4.589 4.333 0.256 RESID 102 (S): C 173.845 173.845 174.601 -0.756 RESID 102 (S): CA 58.735 58.735 60.799 -2.064 RESID 102 (S): CB 62.254 62.254 63.647 -1.393 RESID 102 (S): H 7.896 7.896 7.966 -0.070 RESID 103 (E): N 122.642 122.642 120.624 2.018 RESID 103 (E): HA 4.473 4.473 4.516 -0.043 RESID 103 (E): C 175.095 175.095 175.301 -0.206 RESID 103 (E): CA 55.006 55.006 55.417 -0.411 RESID 103 (E): CB 28.770 28.770 30.946 -2.176 RESID 103 (E): H 7.780 7.780 7.938 -0.158 N HA C CA CB H RESID 7 (R): -2.412 0.175 -0.022 -0.237 -1.283 -0.072 RESID 8 (E): -3.027 -0.077 0.383 1.090 -2.942 -0.232 RESID 9 (R): 1.861 -0.038 0.995 0.963 -1.830 -0.059 RESID 10 (A): 2.768 0.278 0.333 -0.317 -0.347 -0.298 RESID 11 (H): 1.295 0.496 -1.137 -2.027 -2.437 0.068 RESID 12 (E): 0.755 0.209 -2.036 -2.372 -0.656 -0.181 RESID 13 (A): 3.374 -0.126 -0.996 0.542 -1.162 -0.143 RESID 14 (K): 0.665 0.011 -0.895 -1.411 -0.887 0.559 RESID 15 (F): 0.041 0.200 -0.820 -3.254 -1.320 0.239 RESID 16 (A): 4.389 0.036 0.300 -0.517 -1.199 -0.005 RESID 17 (H): -0.274 0.102 ----- -2.540 -5.390 -0.060 RESID 18 (D): -1.446 -0.028 ----- -0.906 -0.058 -0.477 RESID 19 (A): -0.695 0.351 ----- -2.121 -1.850 0.827 RESID 20 (E): 1.403 0.195 ----- -1.429 -1.371 -0.097 RESID 21 (L): 2.745 0.179 ----- -0.224 -1.493 0.332 RESID 22 (N): 1.010 0.583 ----- 0.157 -1.312 0.751 RESID 23 (F): 0.593 0.366 ----- -1.895 -1.887 -0.113 RESID 24 (K): 2.680 0.180 2.123 -0.871 -0.585 0.667 RESID 25 (A): 5.702 -0.188 -0.334 -0.054 -2.552 1.495 RESID 26 (E): 5.159 -0.083 0.211 0.633 -0.920 0.871 RESID 27 (A): -0.054 0.215 2.025 0.751 -3.129 0.815 RESID 28 (R): 5.291 0.503 -1.642 -3.555 0.282 -0.683 RESID 29 (R): 4.131 -0.226 ----- -0.105 -0.848 0.719 RESID 30 (N): 5.431 -0.123 -0.485 0.961 -3.769 0.491 RESID 31 (R): 1.284 0.238 -0.555 -0.605 -1.953 0.201 RESID 32 (L): 2.574 -0.313 2.720 0.188 -1.230 1.357 RESID 33 (L): 3.948 0.153 -0.662 -0.617 0.312 1.927 RESID 34 (G): 2.636 ----- -1.304 -1.757 ----- 1.031 RESID 35 (E): 1.720 0.004 0.179 0.618 -1.950 1.063 RESID 36 (W): 2.379 0.273 -0.101 -2.449 -3.394 1.027 RESID 37 (A): 3.130 -0.049 -2.071 -1.782 0.600 0.904 RESID 38 (A): -1.904 -0.317 -0.778 -1.425 -1.277 0.070 RESID 39 (G): -3.453 ----- 0.276 -1.357 ----- -0.237 RESID 40 (L): 3.063 0.293 0.032 -0.900 -0.884 -0.313 RESID 41 (L): 3.099 0.068 -1.750 -1.969 -0.978 -0.119 RESID 42 (G): 3.226 ----- -0.667 -0.767 ----- 0.491 RESID 43 (K): -2.940 0.322 -0.099 -1.817 -0.031 0.069 RESID 44 (T): 1.939 0.286 -0.015 -1.998 -0.935 0.699 RESID 45 (G): -2.454 ----- 0.370 -0.262 ----- 0.471 RESID 46 (D): 4.360 0.149 -0.338 -0.853 -1.780 0.482 RESID 47 (D): 1.597 0.313 ----- -2.161 -1.224 0.247 RESID 48 (A): 1.110 -0.294 ----- -1.627 -2.854 -0.420 RESID 49 (R): 0.972 0.184 ----- -1.502 -1.348 -0.526 RESID 50 (A): -0.220 0.155 ----- -1.416 -1.676 0.004 RESID 51 (Y): -2.256 0.070 1.265 0.488 -1.219 0.522 RESID 52 (A): 3.512 0.205 -0.444 0.566 -1.582 0.284 RESID 53 (L): 0.543 0.165 -0.610 -1.203 -1.587 0.361 RESID 54 (T): -3.380 -0.090 ----- 0.238 -0.718 -0.011 RESID 55 (V): 4.499 -0.552 ----- 1.557 -3.293 -0.638 RESID 56 (V): -4.745 0.078 ----- -7.510 2.803 -0.209 RESID 57 (T): -8.160 -0.042 ----- -0.445 -1.916 -0.048 RESID 58 (S): -3.213 -0.126 ----- -0.344 -2.229 0.111 RESID 59 (D): -3.162 -0.139 1.293 -1.796 -1.889 -0.255 RESID 60 (F): ----- -0.350 ----- 1.553 -6.668 ----- RESID 63 (P): ----- 0.037 ----- -7.193 -2.082 ----- RESID 64 (G): 2.521 ----- ----- -1.241 ----- -0.272 RESID 65 (D): 3.174 -0.075 ----- 1.843 -2.600 0.739 RESID 66 (E): 2.374 0.670 ----- 0.514 -1.364 0.092 RESID 67 (D): 3.398 0.076 ----- 0.170 -1.242 -0.386 RESID 68 (V): 5.320 -0.355 ----- 1.360 -2.507 0.454 RESID 69 (F): -2.299 0.079 ----- -0.799 -1.579 0.252 RESID 70 (R): -0.199 -0.116 1.486 -0.335 -1.199 0.349 RESID 71 (K): 4.000 -0.095 -0.990 1.352 -1.840 0.093 RESID 72 (L): -1.387 -0.120 -1.492 -1.130 -0.709 -0.267 RESID 73 (A): -0.442 -0.153 1.759 -1.525 -1.923 1.360 RESID 74 (A): 0.416 0.271 0.225 -0.533 -1.535 -0.683 RESID 75 (D): -0.749 0.116 -0.527 -1.062 -2.306 0.715 RESID 76 (L): -5.620 0.158 -0.870 -1.095 -0.596 0.618 RESID 77 (E): 3.085 0.314 -0.333 -0.326 -1.625 -0.487 RESID 78 (G): 3.950 ----- -1.764 -1.158 ----- 0.798 RESID 79 (K): 1.373 0.149 -0.074 -1.154 -0.877 0.567 RESID 80 (A): -1.412 0.208 -0.801 -1.549 -1.086 0.490 RESID 81 (D): 3.068 -0.148 ----- -2.984 -3.693 -0.118 RESID 82 (E): -1.706 0.004 -1.201 -1.446 -1.748 0.049 RESID 83 (E): 1.523 0.103 -0.137 -0.460 0.069 0.070 RESID 84 (T): 3.388 0.044 -0.838 -0.328 -1.738 0.452 RESID 85 (I): 2.144 -0.023 -2.446 -0.698 -0.542 0.001 RESID 86 (R): 0.085 0.804 ----- 0.643 -1.049 0.745 RESID 87 (A): 1.020 -0.002 ----- 0.210 -2.634 -0.110 RESID 88 (K): 2.078 0.085 ----- -3.384 -2.799 0.669 RESID 89 (M): 1.262 -0.238 ----- 0.482 0.021 1.131 RESID 90 (V): 0.142 0.208 0.089 -1.598 -0.096 -0.196 RESID 91 (E): 4.702 -0.300 -0.551 0.234 1.001 0.849 RESID 92 (L): -4.731 0.112 -0.244 1.124 -1.086 1.498 RESID 93 (R): 1.899 0.195 -1.580 -1.386 -1.303 0.172 RESID 94 (A): 2.637 0.302 0.687 -0.983 -1.700 -0.271 RESID 95 (T): 1.746 0.200 -1.471 -2.044 -0.682 0.178 RESID 96 (A): -0.124 -0.262 -0.936 -0.668 -0.362 0.433 RESID 97 (R): -0.093 -0.214 -1.703 -0.259 -0.673 0.040 RESID 98 (E): -2.208 0.199 -0.221 -1.568 -1.569 -0.318 RESID 99 (Q): 3.558 0.067 -0.085 0.370 -0.445 0.424 RESID 100 (I): 0.837 0.026 0.127 -1.197 -2.584 1.046 RESID 101 (I): 0.787 0.286 -1.323 -1.660 -1.106 0.586 RESID 102 (S): 1.056 0.256 -0.756 -2.064 -1.393 -0.070 RESID 103 (E): 2.018 -0.043 -0.206 -0.411 -2.176 -0.158 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 94 Average Difference: -1.001 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 90 Average Difference: -0.082 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 65 Average Difference: 0.330 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.760 ppm Count: 96 Average Difference: 0.910 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 1.918 ppm Count: 90 Average Difference: 1.462 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 94 Average Difference: -0.267 +/- 0.539 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 123.162 -0.614 RESID 4 (F): HA 4.680 4.680 4.700 -0.020 RESID 4 (F): CA 57.087 57.087 57.587 -0.500 RESID 4 (F): CB 38.126 38.126 40.307 -2.181 RESID 4 (F): H 8.328 8.328 8.362 -0.034 RESID 7 (R): N 121.962 121.962 124.462 -2.500 RESID 7 (R): HA 4.265 4.265 4.576 -0.311 RESID 7 (R): C 176.683 176.683 176.197 0.486 RESID 7 (R): CA 56.502 56.502 55.656 0.846 RESID 7 (R): CB 28.840 28.840 31.455 -2.615 RESID 7 (R): H 8.339 8.339 8.033 0.306 RESID 8 (E): N 121.095 121.095 125.393 -4.298 RESID 8 (E): HA 4.233 4.233 4.380 -0.147 RESID 8 (E): C 176.964 176.964 176.272 0.692 RESID 8 (E): CA 57.517 57.517 56.149 1.368 RESID 8 (E): CB 27.744 27.744 30.229 -2.485 RESID 8 (E): H 8.384 8.384 8.585 -0.201 RESID 9 (R): N 121.320 121.320 120.354 0.966 RESID 9 (R): HA 4.310 4.310 4.248 0.062 RESID 9 (R): C 176.563 176.563 176.327 0.236 RESID 9 (R): CA 56.233 56.233 57.243 -1.010 RESID 9 (R): CB 28.977 28.977 30.067 -1.090 RESID 9 (R): H 8.291 8.291 8.601 -0.310 RESID 10 (A): N 123.900 123.900 120.450 3.450 RESID 10 (A): HA 4.333 4.333 4.172 0.161 RESID 10 (A): C 178.129 178.129 176.868 1.261 RESID 10 (A): CA 52.348 52.348 52.522 -0.174 RESID 10 (A): CB 17.396 17.396 17.602 -0.206 RESID 10 (A): H 8.225 8.225 8.402 -0.177 RESID 11 (H): N 117.829 117.829 115.246 2.583 RESID 11 (H): HA 4.740 4.740 4.427 0.313 RESID 11 (H): C 175.013 175.013 175.031 -0.018 RESID 11 (H): CA 55.041 55.041 56.364 -1.323 RESID 11 (H): CB 27.391 27.391 30.102 -2.711 RESID 11 (H): H 8.500 8.500 8.722 -0.222 RESID 12 (E): N 121.398 121.398 120.013 1.385 RESID 12 (E): HA 4.326 4.326 3.889 0.437 RESID 12 (E): C 176.808 176.808 176.697 0.111 RESID 12 (E): CA 56.517 56.517 56.795 -0.278 RESID 12 (E): CB 28.289 28.289 29.610 -1.321 RESID 12 (E): H 8.456 8.456 8.317 0.139 RESID 13 (A): N 124.231 124.231 127.420 -3.189 RESID 13 (A): HA 4.309 4.309 3.936 0.373 RESID 13 (A): C 178.197 178.197 178.355 -0.158 RESID 13 (A): CA 53.511 53.511 53.929 -0.418 RESID 13 (A): CB 17.174 17.174 18.154 -0.980 RESID 13 (A): H 8.444 8.444 8.801 -0.357 RESID 14 (K): N 120.159 120.159 118.203 1.956 RESID 14 (K): HA 4.257 4.257 4.225 0.032 RESID 14 (K): C 176.757 176.757 178.206 -1.449 RESID 14 (K): CA 56.461 56.461 58.297 -1.836 RESID 14 (K): CB 31.191 31.191 32.693 -1.502 RESID 14 (K): H 8.136 8.136 7.521 0.615 RESID 15 (F): N 118.588 118.588 118.436 0.152 RESID 15 (F): HA 4.527 4.527 4.274 0.253 RESID 15 (F): C 175.635 175.635 175.132 0.503 RESID 15 (F): CA 57.992 57.992 60.492 -2.499 RESID 15 (F): CB 37.908 37.908 39.407 -1.499 RESID 15 (F): H 7.998 7.998 7.791 0.207 RESID 16 (A): N 122.847 122.847 118.042 4.805 RESID 16 (A): HA 4.317 4.317 4.463 -0.146 RESID 16 (A): C 177.641 177.641 176.395 1.246 RESID 16 (A): CA 52.317 52.317 51.966 0.351 RESID 16 (A): CB 17.378 17.378 18.873 -1.495 RESID 16 (A): H 8.172 8.172 7.691 0.481 RESID 17 (H): N 115.904 115.904 118.122 -2.218 RESID 17 (H): HA 4.839 4.839 4.756 0.083 RESID 17 (H): CA 54.594 54.594 56.857 -2.263 RESID 17 (H): CB 27.532 27.532 32.662 -5.130 RESID 17 (H): H 8.218 8.218 8.302 -0.084 RESID 18 (D): N 121.432 121.432 122.779 -1.347 RESID 18 (D): HA 4.758 4.758 4.746 0.012 RESID 18 (D): CA 53.004 53.004 54.827 -1.823 RESID 18 (D): CB 39.571 39.571 41.443 -1.872 RESID 18 (D): H 8.103 8.103 8.148 -0.045 RESID 19 (A): N 126.628 126.628 129.619 -2.991 RESID 19 (A): HA 4.303 4.303 4.012 0.291 RESID 19 (A): CA 53.177 53.177 54.959 -1.782 RESID 19 (A): CB 17.231 17.231 18.586 -1.355 RESID 19 (A): H 8.588 8.588 8.809 -0.221 RESID 20 (E): N 119.826 119.826 119.223 0.603 RESID 20 (E): HA 4.314 4.314 4.109 0.205 RESID 20 (E): CA 57.403 57.403 59.459 -2.056 RESID 20 (E): CB 27.780 27.780 29.076 -1.296 RESID 20 (E): H 8.391 8.391 8.779 -0.388 RESID 21 (L): N 122.268 122.268 119.562 2.706 RESID 21 (L): HA 4.179 4.179 4.199 -0.020 RESID 21 (L): CA 56.531 56.531 57.153 -0.622 RESID 21 (L): CB 40.255 40.255 41.649 -1.394 RESID 21 (L): H 8.134 8.134 7.851 0.283 RESID 22 (N): N 118.005 118.005 118.539 -0.534 RESID 22 (N): HA 4.665 4.665 3.799 0.866 RESID 22 (N): CA 55.493 55.493 55.819 -0.326 RESID 22 (N): CB 37.084 37.084 38.164 -1.080 RESID 22 (N): H 8.456 8.456 7.597 0.859 RESID 23 (F): N 121.379 121.379 121.288 0.091 RESID 23 (F): HA 4.509 4.509 4.082 0.427 RESID 23 (F): CA 59.496 59.496 61.715 -2.219 RESID 23 (F): CB 37.380 37.380 39.210 -1.830 RESID 23 (F): H 8.453 8.453 8.378 0.075 RESID 24 (K): N 120.674 120.674 118.470 2.204 RESID 24 (K): HA 4.191 4.191 3.997 0.194 RESID 24 (K): C 179.309 179.309 178.654 0.655 RESID 24 (K): CA 58.132 58.132 59.837 -1.705 RESID 24 (K): CB 31.828 31.828 32.417 -0.589 RESID 24 (K): H 8.504 8.504 8.613 -0.109 RESID 25 (A): N 123.584 123.584 121.357 2.227 RESID 25 (A): HA 4.146 4.146 4.361 -0.215 RESID 25 (A): C 178.243 178.243 180.042 -1.799 RESID 25 (A): CA 53.760 53.760 54.170 -0.410 RESID 25 (A): CB 16.827 16.827 18.948 -2.121 RESID 25 (A): H 8.841 8.841 7.499 1.342 RESID 26 (E): N 122.239 122.239 121.026 1.213 RESID 26 (E): HA 4.083 4.083 3.919 0.164 RESID 26 (E): C 177.265 177.265 177.109 0.156 RESID 26 (E): CA 57.850 57.850 59.035 -1.185 RESID 26 (E): CB 28.891 28.891 29.699 -0.808 RESID 26 (E): H 8.482 8.482 8.597 -0.115 RESID 27 (A): N 122.124 122.124 118.646 3.478 RESID 27 (A): HA 4.352 4.352 4.343 0.009 RESID 27 (A): C 180.552 180.552 177.722 2.830 RESID 27 (A): CA 53.519 53.519 51.128 2.391 RESID 27 (A): CB 16.410 16.410 17.766 -1.356 RESID 27 (A): H 8.043 8.043 7.944 0.099 RESID 28 (R): N 120.375 120.375 118.830 1.545 RESID 28 (R): HA 4.441 4.441 4.009 0.432 RESID 28 (R): C 176.309 176.309 177.152 -0.843 RESID 28 (R): CA 55.369 55.369 58.417 -3.048 RESID 28 (R): CB 28.480 28.480 30.249 -1.769 RESID 28 (R): H 8.101 8.101 7.598 0.503 RESID 29 (R): N 122.734 122.734 114.405 8.329 RESID 29 (R): HA 3.743 3.743 4.102 -0.359 RESID 29 (R): CA 58.672 58.672 57.747 0.925 RESID 29 (R): CB 29.051 29.051 28.671 0.380 RESID 29 (R): H 8.901 8.901 8.448 0.453 RESID 30 (N): N 119.961 119.961 115.895 4.066 RESID 30 (N): HA 4.634 4.634 4.804 -0.170 RESID 30 (N): C 175.888 175.888 176.527 -0.639 RESID 30 (N): CA 55.147 55.147 54.936 0.211 RESID 30 (N): CB 35.418 35.418 40.235 -4.817 RESID 30 (N): H 8.429 8.429 8.071 0.358 RESID 31 (R): N 123.400 123.400 122.415 0.985 RESID 31 (R): HA 4.282 4.282 4.274 0.008 RESID 31 (R): C 177.804 177.804 178.199 -0.395 RESID 31 (R): CA 58.132 58.132 58.266 -0.134 RESID 31 (R): CB 27.636 27.636 28.665 -1.028 RESID 31 (R): H 8.052 8.052 8.490 -0.438 RESID 32 (L): N 119.872 119.872 118.469 1.403 RESID 32 (L): HA 4.318 4.318 4.309 0.009 RESID 32 (L): C 180.602 180.602 178.324 2.278 RESID 32 (L): CA 56.471 56.471 57.223 -0.752 RESID 32 (L): CB 40.558 40.558 41.342 -0.784 RESID 32 (L): H 8.752 8.752 7.407 1.345 RESID 33 (L): N 124.468 124.468 119.447 5.021 RESID 33 (L): HA 4.301 4.301 4.446 -0.145 RESID 33 (L): C 177.992 177.992 178.767 -0.775 RESID 33 (L): CA 56.482 56.482 57.090 -0.608 RESID 33 (L): CB 41.626 41.626 41.798 -0.172 RESID 33 (L): H 9.273 9.273 8.542 0.731 RESID 34 (G): N 109.045 109.045 107.619 1.426 RESID 34 (G): C 174.530 174.530 176.028 -1.498 RESID 34 (G): CA 45.447 45.447 47.344 -1.897 RESID 34 (G): H 8.907 8.907 7.912 0.995 RESID 35 (E): N 123.414 123.414 119.919 3.495 RESID 35 (E): HA 4.177 4.177 4.281 -0.104 RESID 35 (E): C 178.866 178.866 177.550 1.316 RESID 35 (E): CA 59.564 59.564 58.081 1.482 RESID 35 (E): CB 27.692 27.692 29.103 -1.411 RESID 35 (E): H 8.935 8.935 7.935 1.000 RESID 36 (W): N 124.774 124.774 121.132 3.642 RESID 36 (W): HA 4.604 4.604 4.570 0.034 RESID 36 (W): C 177.618 177.618 176.982 0.636 RESID 36 (W): CA 58.867 58.867 59.322 -0.454 RESID 36 (W): CB 26.021 26.021 29.956 -3.936 RESID 36 (W): H 8.531 8.531 7.373 1.158 RESID 37 (A): N 123.777 123.777 121.196 2.581 RESID 37 (A): HA 3.403 3.403 3.252 0.151 RESID 37 (A): C 177.427 177.427 179.393 -1.966 RESID 37 (A): CA 53.148 53.148 54.153 -1.005 RESID 37 (A): CB 18.440 18.440 17.776 0.664 RESID 37 (A): H 9.141 9.141 7.849 1.292 RESID 38 (A): N 119.259 119.259 121.572 -2.313 RESID 38 (A): HA 3.523 3.523 3.481 0.042 RESID 38 (A): C 178.670 178.670 179.413 -0.743 RESID 38 (A): CA 53.882 53.882 55.168 -1.286 RESID 38 (A): CB 17.083 17.083 18.083 -1.000 RESID 38 (A): H 8.788 8.788 8.495 0.293 RESID 39 (G): N 104.011 104.011 107.352 -3.341 RESID 39 (G): C 177.232 177.232 176.707 0.525 RESID 39 (G): CA 45.519 45.519 47.016 -1.497 RESID 39 (G): H 7.756 7.756 7.782 -0.026 RESID 40 (L): N 125.340 125.340 122.864 2.476 RESID 40 (L): HA 4.111 4.111 3.922 0.189 RESID 40 (L): C 178.203 178.203 178.585 -0.382 RESID 40 (L): CA 56.123 56.123 57.475 -1.352 RESID 40 (L): CB 40.764 40.764 41.678 -0.914 RESID 40 (L): H 7.511 7.511 7.349 0.162 RESID 41 (L): N 117.234 117.234 115.690 1.544 RESID 41 (L): HA 4.139 4.139 4.172 -0.033 RESID 41 (L): C 176.119 176.119 177.215 -1.096 RESID 41 (L): CA 53.213 53.213 54.899 -1.686 RESID 41 (L): CB 41.092 41.092 41.900 -0.808 RESID 41 (L): H 7.692 7.692 7.616 0.076 RESID 42 (G): N 109.595 109.595 107.521 2.074 RESID 42 (G): C 173.775 173.775 173.575 0.200 RESID 42 (G): CA 44.409 44.409 44.928 -0.519 RESID 42 (G): H 7.896 7.896 7.737 0.159 RESID 43 (K): N 119.965 119.965 120.589 -0.624 RESID 43 (K): HA 4.737 4.737 4.672 0.065 RESID 43 (K): C 175.246 175.246 174.938 0.308 RESID 43 (K): CA 54.189 54.189 55.183 -0.994 RESID 43 (K): CB 33.208 33.208 34.935 -1.727 RESID 43 (K): H 8.104 8.104 7.886 0.218 RESID 44 (T): N 114.199 114.199 113.679 0.520 RESID 44 (T): HA 4.773 4.773 4.558 0.215 RESID 44 (T): C 174.392 174.392 175.091 -0.699 RESID 44 (T): CA 58.348 58.348 60.021 -1.673 RESID 44 (T): CB 70.921 70.921 71.320 -0.399 RESID 44 (T): H 8.958 8.958 8.115 0.843 RESID 45 (G): N 109.657 109.657 109.357 0.300 RESID 45 (G): C 175.330 175.330 175.436 -0.106 RESID 45 (G): CA 45.315 45.315 46.568 -1.252 RESID 45 (G): H 8.885 8.885 8.490 0.395 RESID 46 (D): N 128.403 128.403 123.489 4.914 RESID 46 (D): HA 4.561 4.561 4.449 0.112 RESID 46 (D): C 177.343 177.343 177.613 -0.270 RESID 46 (D): CA 55.829 55.829 56.363 -0.534 RESID 46 (D): CB 39.039 39.039 40.797 -1.758 RESID 46 (D): H 9.318 9.318 8.548 0.770 RESID 47 (D): N 121.367 121.367 119.349 2.018 RESID 47 (D): HA 4.668 4.668 4.461 0.207 RESID 47 (D): CA 55.545 55.545 56.971 -1.426 RESID 47 (D): CB 39.415 39.415 40.805 -1.390 RESID 47 (D): H 8.521 8.521 7.891 0.630 RESID 48 (A): N 123.210 123.210 122.271 0.939 RESID 48 (A): HA 3.940 3.940 4.009 -0.069 RESID 48 (A): CA 53.331 53.331 55.016 -1.685 RESID 48 (A): CB 16.036 16.036 18.616 -2.580 RESID 48 (A): H 7.262 7.262 7.357 -0.095 RESID 49 (R): N 120.088 120.088 119.604 0.484 RESID 49 (R): HA 4.126 4.126 3.982 0.144 RESID 49 (R): CA 57.876 57.876 59.449 -1.573 RESID 49 (R): CB 28.774 28.774 30.316 -1.542 RESID 49 (R): H 7.805 7.805 8.284 -0.479 RESID 50 (A): N 121.061 121.061 120.527 0.534 RESID 50 (A): HA 4.218 4.218 4.095 0.123 RESID 50 (A): CA 53.399 53.399 54.912 -1.513 RESID 50 (A): CB 16.672 16.672 18.422 -1.750 RESID 50 (A): H 8.387 8.387 7.689 0.698 RESID 51 (Y): N 119.264 119.264 121.354 -2.090 RESID 51 (Y): HA 4.231 4.231 4.065 0.166 RESID 51 (Y): C 178.335 178.335 177.743 0.592 RESID 51 (Y): CA 60.493 60.493 61.077 -0.584 RESID 51 (Y): CB 37.094 37.094 38.363 -1.269 RESID 51 (Y): H 8.095 8.095 7.982 0.113 RESID 52 (A): N 124.002 124.002 119.766 4.236 RESID 52 (A): HA 3.899 3.899 4.125 -0.226 RESID 52 (A): C 178.352 178.352 178.674 -0.322 RESID 52 (A): CA 54.394 54.394 54.090 0.304 RESID 52 (A): CB 16.369 16.369 18.378 -2.010 RESID 52 (A): H 8.651 8.651 8.411 0.240 RESID 53 (L): N 116.593 116.593 117.048 -0.455 RESID 53 (L): HA 4.301 4.301 4.384 -0.083 RESID 53 (L): C 177.452 177.452 177.984 -0.532 RESID 53 (L): CA 55.412 55.412 55.896 -0.484 RESID 53 (L): CB 40.510 40.510 42.539 -2.029 RESID 53 (L): H 7.664 7.664 7.658 0.006 RESID 54 (T): N 110.998 110.998 115.767 -4.769 RESID 54 (T): HA 4.401 4.401 4.478 -0.077 RESID 54 (T): CA 61.997 61.997 61.451 0.546 RESID 54 (T): CB 67.988 67.988 68.852 -0.864 RESID 54 (T): H 7.962 7.962 7.566 0.396 RESID 55 (V): N 123.907 123.907 122.688 1.219 RESID 55 (V): HA 3.869 3.869 4.232 -0.363 RESID 55 (V): CA 62.373 62.373 61.240 1.133 RESID 55 (V): CB 29.037 29.037 32.734 -3.697 RESID 55 (V): H 7.217 7.217 7.408 -0.191 RESID 56 (V): N 119.176 119.176 120.704 -1.528 RESID 56 (V): HA 4.300 4.300 4.486 -0.186 RESID 56 (V): CA 55.363 55.363 60.173 -4.810 RESID 56 (V): CB 32.466 32.466 35.475 -3.009 RESID 56 (V): H 7.474 7.474 7.558 -0.084 RESID 57 (T): N 114.951 114.951 115.360 -0.409 RESID 57 (T): HA 4.509 4.509 3.922 0.587 RESID 57 (T): CA 60.698 60.698 63.981 -3.283 RESID 57 (T): CB 68.177 68.177 68.627 -0.450 RESID 57 (T): H 7.992 7.992 8.837 -0.845 RESID 58 (S): N 119.820 119.820 116.088 3.732 RESID 58 (S): HA 4.554 4.554 4.279 0.275 RESID 58 (S): CA 57.409 57.409 59.859 -2.450 RESID 58 (S): CB 62.399 62.399 63.240 -0.841 RESID 58 (S): H 8.473 8.473 7.922 0.551 RESID 59 (D): N 122.199 122.199 123.780 -1.581 RESID 59 (D): HA 4.762 4.762 4.811 -0.049 RESID 59 (D): C 175.459 175.459 174.114 1.345 RESID 59 (D): CA 52.469 52.469 55.041 -2.572 RESID 59 (D): CB 39.455 39.455 42.551 -3.096 RESID 59 (D): H 8.285 8.285 8.716 -0.431 RESID 60 (F): HA 4.182 4.182 5.065 -0.883 RESID 60 (F): CA 59.253 59.253 57.286 1.967 RESID 60 (F): CB 35.163 35.163 39.913 -4.750 RESID 63 (P): HA 4.606 4.606 4.460 0.146 RESID 63 (P): CA 55.716 55.716 63.397 -7.681 RESID 63 (P): CB 30.732 30.732 30.512 0.220 RESID 64 (G): N 110.382 110.382 110.463 -0.081 RESID 64 (G): CA 44.280 44.280 46.136 -1.856 RESID 64 (G): H 8.706 8.706 8.393 0.313 RESID 65 (D): N 121.977 121.977 125.138 -3.161 RESID 65 (D): HA 4.663 4.663 4.848 -0.185 RESID 65 (D): CA 55.765 55.765 54.591 1.174 RESID 65 (D): CB 39.579 39.579 39.549 0.030 RESID 65 (D): H 8.661 8.661 7.920 0.741 RESID 66 (E): N 120.065 120.065 122.721 -2.656 RESID 66 (E): HA 4.437 4.437 4.577 -0.140 RESID 66 (E): CA 57.520 57.520 55.913 1.607 RESID 66 (E): CB 27.598 27.598 31.307 -3.709 RESID 66 (E): H 8.643 8.643 7.946 0.697 RESID 67 (D): N 120.033 120.033 123.842 -3.809 RESID 67 (D): HA 4.609 4.609 4.716 -0.107 RESID 67 (D): CA 55.601 55.601 57.279 -1.678 RESID 67 (D): CB 39.106 39.106 42.406 -3.300 RESID 67 (D): H 8.272 8.272 8.661 -0.389 RESID 68 (V): N 123.206 123.206 120.387 2.819 RESID 68 (V): HA 3.817 3.817 3.756 0.061 RESID 68 (V): CA 65.715 65.715 65.270 0.445 RESID 68 (V): CB 30.705 30.705 31.873 -1.168 RESID 68 (V): H 8.045 8.045 7.906 0.139 RESID 69 (F): N 120.600 120.600 119.722 0.878 RESID 69 (F): HA 4.158 4.158 4.074 0.084 RESID 69 (F): CA 61.013 61.013 61.301 -0.288 RESID 69 (F): CB 37.455 37.455 38.548 -1.093 RESID 69 (F): H 8.488 8.488 7.547 0.941 RESID 70 (R): N 117.820 117.820 119.496 -1.676 RESID 70 (R): HA 3.755 3.755 3.746 0.009 RESID 70 (R): C 178.813 178.813 178.134 0.679 RESID 70 (R): CA 58.184 58.184 59.057 -0.873 RESID 70 (R): CB 28.899 28.899 29.640 -0.741 RESID 70 (R): H 8.611 8.611 8.603 0.008 RESID 71 (K): N 121.726 121.726 118.456 3.270 RESID 71 (K): HA 4.253 4.253 4.196 0.057 RESID 71 (K): C 177.020 177.020 178.683 -1.663 RESID 71 (K): CA 58.490 58.490 57.191 1.299 RESID 71 (K): CB 31.216 31.216 31.800 -0.584 RESID 71 (K): H 7.686 7.686 7.593 0.093 RESID 72 (L): N 119.355 119.355 122.922 -3.567 RESID 72 (L): HA 4.051 4.051 4.049 0.002 RESID 72 (L): C 177.378 177.378 178.382 -1.004 RESID 72 (L): CA 56.317 56.317 58.046 -1.729 RESID 72 (L): CB 41.148 41.148 41.016 0.132 RESID 72 (L): H 8.215 8.215 7.463 0.752 RESID 73 (A): N 121.106 121.106 119.857 1.249 RESID 73 (A): HA 3.767 3.767 3.885 -0.118 RESID 73 (A): C 179.644 179.644 178.754 0.890 RESID 73 (A): CA 53.263 53.263 54.871 -1.608 RESID 73 (A): CB 15.930 15.930 17.903 -1.973 RESID 73 (A): H 9.143 9.143 7.711 1.432 RESID 74 (A): N 119.383 119.383 119.902 -0.519 RESID 74 (A): HA 4.384 4.384 4.006 0.378 RESID 74 (A): C 179.752 179.752 180.110 -0.358 RESID 74 (A): CA 53.524 53.524 54.618 -1.094 RESID 74 (A): CB 17.094 17.094 18.214 -1.120 RESID 74 (A): H 7.403 7.403 7.547 -0.144 RESID 75 (D): N 120.226 120.226 120.108 0.118 RESID 75 (D): HA 4.523 4.523 4.435 0.088 RESID 75 (D): C 177.704 177.704 177.760 -0.056 RESID 75 (D): CA 55.312 55.312 56.630 -1.318 RESID 75 (D): CB 38.326 38.326 40.994 -2.668 RESID 75 (D): H 8.536 8.536 7.967 0.569 RESID 76 (L): N 115.468 115.468 118.721 -3.253 RESID 76 (L): HA 4.392 4.392 4.300 0.092 RESID 76 (L): C 174.790 174.790 175.318 -0.528 RESID 76 (L): CA 52.624 52.624 53.475 -0.851 RESID 76 (L): CB 39.594 39.594 42.201 -2.607 RESID 76 (L): H 8.612 8.612 8.214 0.398 RESID 77 (E): N 124.725 124.725 120.589 4.136 RESID 77 (E): HA 4.343 4.343 3.942 0.401 RESID 77 (E): C 176.953 176.953 177.142 -0.189 RESID 77 (E): CA 57.345 57.345 58.235 -0.890 RESID 77 (E): CB 27.555 27.555 29.000 -1.445 RESID 77 (E): H 7.158 7.158 7.180 -0.022 RESID 78 (G): N 118.105 118.105 114.019 4.086 RESID 78 (G): C 173.075 173.075 174.818 -1.743 RESID 78 (G): CA 44.269 44.269 45.464 -1.195 RESID 78 (G): H 9.392 9.392 8.992 0.400 RESID 79 (K): N 120.237 120.237 119.062 1.175 RESID 79 (K): HA 4.663 4.663 4.594 0.069 RESID 79 (K): C 175.050 175.050 174.825 0.225 RESID 79 (K): CA 54.683 54.683 55.597 -0.914 RESID 79 (K): CB 33.435 33.435 33.732 -0.297 RESID 79 (K): H 8.809 8.809 8.405 0.404 RESID 80 (A): N 121.135 121.135 121.140 -0.005 RESID 80 (A): HA 4.893 4.893 4.812 0.081 RESID 80 (A): C 174.051 174.051 174.680 -0.629 RESID 80 (A): CA 50.289 50.289 51.633 -1.344 RESID 80 (A): CB 20.483 20.483 21.483 -1.000 RESID 80 (A): H 8.169 8.169 7.680 0.489 RESID 81 (D): N 121.569 121.569 118.178 3.391 RESID 81 (D): HA 4.898 4.898 5.052 -0.154 RESID 81 (D): CA 50.397 50.397 53.351 -2.954 RESID 81 (D): CB 40.401 40.401 44.288 -3.888 RESID 81 (D): H 8.330 8.330 8.470 -0.140 RESID 82 (E): N 119.843 119.843 121.476 -1.633 RESID 82 (E): HA 4.185 4.185 4.221 -0.036 RESID 82 (E): C 177.350 177.350 178.478 -1.128 RESID 82 (E): CA 59.676 59.676 60.722 -1.046 RESID 82 (E): CB 27.893 27.893 29.790 -1.897 RESID 82 (E): H 8.923 8.923 8.937 -0.014 RESID 83 (E): N 119.348 119.348 118.560 0.788 RESID 83 (E): HA 4.177 4.177 4.052 0.125 RESID 83 (E): C 178.794 178.794 178.977 -0.183 RESID 83 (E): CA 59.082 59.082 59.131 -0.049 RESID 83 (E): CB 28.879 28.879 29.215 -0.336 RESID 83 (E): H 8.832 8.832 8.792 0.040 RESID 84 (T): N 119.892 119.892 116.750 3.142 RESID 84 (T): HA 4.140 4.140 4.053 0.088 RESID 84 (T): C 176.165 176.165 176.525 -0.360 RESID 84 (T): CA 65.721 65.721 66.117 -0.396 RESID 84 (T): CB 66.751 66.751 68.545 -1.794 RESID 84 (T): H 8.576 8.576 7.835 0.741 RESID 85 (I): N 123.655 123.655 121.802 1.853 RESID 85 (I): HA 3.819 3.819 3.716 0.103 RESID 85 (I): C 174.809 174.809 177.497 -2.688 RESID 85 (I): CA 64.891 64.891 65.919 -1.028 RESID 85 (I): CB 37.797 37.797 38.151 -0.354 RESID 85 (I): H 8.572 8.572 8.697 -0.125 RESID 86 (R): N 119.670 119.670 119.488 0.182 RESID 86 (R): HA 4.186 4.186 3.729 0.457 RESID 86 (R): CA 58.766 58.766 58.464 0.302 RESID 86 (R): CB 28.165 28.165 28.005 0.160 RESID 86 (R): H 9.092 9.092 7.754 1.338 RESID 87 (A): N 121.431 121.431 122.202 -0.771 RESID 87 (A): HA 4.307 4.307 4.034 0.273 RESID 87 (A): CA 53.558 53.558 54.443 -0.885 RESID 87 (A): CB 16.382 16.382 18.160 -1.778 RESID 87 (A): H 8.242 8.242 7.355 0.887 RESID 88 (K): N 122.742 122.742 119.916 2.826 RESID 88 (K): HA 4.011 4.011 3.759 0.252 RESID 88 (K): CA 55.172 55.172 59.490 -4.318 RESID 88 (K): CB 29.078 29.078 31.795 -2.717 RESID 88 (K): H 8.182 8.182 8.193 -0.011 RESID 89 (M): N 118.686 118.686 116.088 2.598 RESID 89 (M): HA 3.854 3.854 4.141 -0.287 RESID 89 (M): CA 59.175 59.175 58.727 0.448 RESID 89 (M): CB 31.697 31.697 32.276 -0.579 RESID 89 (M): H 8.504 8.504 7.739 0.765 RESID 90 (V): N 120.987 120.987 118.369 2.618 RESID 90 (V): HA 3.853 3.853 3.706 0.147 RESID 90 (V): C 178.017 178.017 178.693 -0.676 RESID 90 (V): CA 64.868 64.868 65.006 -0.138 RESID 90 (V): CB 31.054 31.054 31.672 -0.618 RESID 90 (V): H 7.573 7.573 7.383 0.190 RESID 91 (E): N 124.236 124.236 120.488 3.748 RESID 91 (E): HA 3.802 3.802 4.024 -0.222 RESID 91 (E): C 177.612 177.612 179.091 -1.479 RESID 91 (E): CA 58.414 58.414 58.968 -0.554 RESID 91 (E): CB 30.606 30.606 29.648 0.958 RESID 91 (E): H 8.494 8.494 8.161 0.333 RESID 92 (L): N 114.818 114.818 119.296 -4.478 RESID 92 (L): HA 4.336 4.336 4.138 0.198 RESID 92 (L): C 177.928 177.928 178.010 -0.082 RESID 92 (L): CA 56.351 56.351 55.727 0.624 RESID 92 (L): CB 39.780 39.780 40.729 -0.949 RESID 92 (L): H 8.833 8.833 7.946 0.887 RESID 93 (R): N 123.398 123.398 121.622 1.776 RESID 93 (R): HA 3.997 3.997 3.881 0.116 RESID 93 (R): C 176.350 176.350 177.257 -0.907 RESID 93 (R): CA 58.848 58.848 59.302 -0.454 RESID 93 (R): CB 28.592 28.592 29.793 -1.201 RESID 93 (R): H 7.746 7.746 7.478 0.268 RESID 94 (A): N 122.480 122.480 118.126 4.354 RESID 94 (A): HA 4.261 4.261 4.490 -0.229 RESID 94 (A): C 179.805 179.805 179.639 0.166 RESID 94 (A): CA 54.529 54.529 53.620 0.909 RESID 94 (A): CB 16.423 16.423 19.148 -2.724 RESID 94 (A): H 7.322 7.322 8.341 -1.019 RESID 95 (T): N 116.936 116.936 117.377 -0.441 RESID 95 (T): HA 4.045 4.045 3.920 0.125 RESID 95 (T): C 175.007 175.007 175.989 -0.982 RESID 95 (T): CA 64.868 64.868 66.562 -1.694 RESID 95 (T): CB 67.633 67.633 68.215 -0.582 RESID 95 (T): H 8.275 8.275 8.247 0.028 RESID 96 (A): N 123.969 123.969 123.727 0.242 RESID 96 (A): HA 3.904 3.904 4.030 -0.126 RESID 96 (A): C 178.184 178.184 178.636 -0.452 RESID 96 (A): CA 54.098 54.098 54.973 -0.875 RESID 96 (A): CB 18.118 18.118 18.403 -0.285 RESID 96 (A): H 8.688 8.688 8.228 0.460 RESID 97 (R): N 117.393 117.393 116.191 1.202 RESID 97 (R): HA 3.857 3.857 4.284 -0.427 RESID 97 (R): C 176.770 176.770 178.213 -1.443 RESID 97 (R): CA 58.669 58.669 58.608 0.061 RESID 97 (R): CB 28.932 28.932 30.377 -1.445 RESID 97 (R): H 8.073 8.073 8.000 0.073 RESID 98 (E): N 118.029 118.029 121.475 -3.446 RESID 98 (E): HA 4.180 4.180 3.976 0.204 RESID 98 (E): C 178.865 178.865 178.949 -0.084 RESID 98 (E): CA 57.867 57.867 59.795 -1.928 RESID 98 (E): CB 27.704 27.704 29.413 -1.708 RESID 98 (E): H 7.896 7.896 7.828 0.068 RESID 99 (Q): N 119.735 119.735 116.397 3.338 RESID 99 (Q): HA 4.185 4.185 4.101 0.084 RESID 99 (Q): C 178.146 178.146 178.462 -0.316 RESID 99 (Q): CA 57.748 57.748 58.733 -0.985 RESID 99 (Q): CB 27.529 27.529 28.700 -1.171 RESID 99 (Q): H 8.320 8.320 7.983 0.337 RESID 100 (I): N 119.676 119.676 118.358 1.318 RESID 100 (I): HA 3.993 3.993 4.051 -0.058 RESID 100 (I): C 178.315 178.315 177.521 0.794 RESID 100 (I): CA 60.935 60.935 62.371 -1.436 RESID 100 (I): CB 34.935 34.935 38.150 -3.215 RESID 100 (I): H 8.398 8.398 7.429 0.969 RESID 101 (I): N 120.600 120.600 119.751 0.849 RESID 101 (I): HA 4.027 4.027 3.640 0.387 RESID 101 (I): C 177.006 177.006 178.311 -1.305 RESID 101 (I): CA 62.382 62.382 64.798 -2.416 RESID 101 (I): CB 36.195 36.195 37.554 -1.359 RESID 101 (I): H 8.350 8.350 7.777 0.573 RESID 102 (S): N 116.172 116.172 114.984 1.188 RESID 102 (S): HA 4.589 4.589 4.302 0.287 RESID 102 (S): C 173.845 173.845 175.233 -1.388 RESID 102 (S): CA 58.735 58.735 60.650 -1.915 RESID 102 (S): CB 62.254 62.254 63.585 -1.331 RESID 102 (S): H 7.896 7.896 8.102 -0.206 RESID 103 (E): N 122.642 122.642 120.231 2.411 RESID 103 (E): HA 4.473 4.473 4.540 -0.067 RESID 103 (E): C 175.095 175.095 175.624 -0.529 RESID 103 (E): CA 55.006 55.006 54.449 0.557 RESID 103 (E): CB 28.770 28.770 29.947 -1.177 RESID 103 (E): H 7.780 7.780 7.635 0.145 N HA C CA CB H RESID 7 (R): -2.500 -0.311 0.486 0.846 -2.615 0.306 RESID 8 (E): -4.298 -0.147 0.692 1.368 -2.485 -0.201 RESID 9 (R): 0.966 0.062 0.236 -1.010 -1.090 -0.310 RESID 10 (A): 3.450 0.161 1.261 -0.174 -0.206 -0.177 RESID 11 (H): 2.583 0.313 -0.018 -1.323 -2.711 -0.222 RESID 12 (E): 1.385 0.437 0.111 -0.278 -1.321 0.139 RESID 13 (A): -3.189 0.373 -0.158 -0.418 -0.980 -0.357 RESID 14 (K): 1.956 0.032 -1.449 -1.836 -1.502 0.615 RESID 15 (F): 0.152 0.253 0.503 -2.499 -1.499 0.207 RESID 16 (A): 4.805 -0.146 1.246 0.351 -1.495 0.481 RESID 17 (H): -2.218 0.083 ----- -2.263 -5.130 -0.084 RESID 18 (D): -1.347 0.012 ----- -1.823 -1.872 -0.045 RESID 19 (A): -2.991 0.291 ----- -1.782 -1.355 -0.221 RESID 20 (E): 0.603 0.205 ----- -2.056 -1.296 -0.388 RESID 21 (L): 2.706 -0.020 ----- -0.622 -1.394 0.283 RESID 22 (N): -0.534 0.866 ----- -0.326 -1.080 0.859 RESID 23 (F): 0.091 0.427 ----- -2.219 -1.830 0.075 RESID 24 (K): 2.204 0.194 0.655 -1.705 -0.589 -0.109 RESID 25 (A): 2.227 -0.215 -1.799 -0.410 -2.121 1.342 RESID 26 (E): 1.213 0.164 0.156 -1.185 -0.808 -0.115 RESID 27 (A): 3.478 0.009 2.830 2.391 -1.356 0.099 RESID 28 (R): 1.545 0.432 -0.843 -3.048 -1.769 0.503 RESID 29 (R): 8.329 -0.359 ----- 0.925 0.380 0.453 RESID 30 (N): 4.066 -0.170 -0.639 0.211 -4.817 0.358 RESID 31 (R): 0.985 0.008 -0.395 -0.134 -1.028 -0.438 RESID 32 (L): 1.403 0.009 2.278 -0.752 -0.784 1.345 RESID 33 (L): 5.021 -0.145 -0.775 -0.608 -0.172 0.731 RESID 34 (G): 1.426 ----- -1.498 -1.897 ----- 0.995 RESID 35 (E): 3.495 -0.104 1.316 1.482 -1.411 1.000 RESID 36 (W): 3.642 0.034 0.636 -0.454 -3.936 1.158 RESID 37 (A): 2.581 0.151 -1.966 -1.005 0.664 1.292 RESID 38 (A): -2.313 0.042 -0.743 -1.286 -1.000 0.293 RESID 39 (G): -3.341 ----- 0.525 -1.497 ----- -0.026 RESID 40 (L): 2.476 0.189 -0.382 -1.352 -0.914 0.162 RESID 41 (L): 1.544 -0.033 -1.096 -1.686 -0.808 0.076 RESID 42 (G): 2.074 ----- 0.200 -0.519 ----- 0.159 RESID 43 (K): -0.624 0.065 0.308 -0.994 -1.727 0.218 RESID 44 (T): 0.520 0.215 -0.699 -1.673 -0.399 0.843 RESID 45 (G): 0.300 ----- -0.106 -1.252 ----- 0.395 RESID 46 (D): 4.914 0.112 -0.270 -0.534 -1.758 0.770 RESID 47 (D): 2.018 0.207 ----- -1.426 -1.390 0.630 RESID 48 (A): 0.939 -0.069 ----- -1.685 -2.580 -0.095 RESID 49 (R): 0.484 0.144 ----- -1.573 -1.542 -0.479 RESID 50 (A): 0.534 0.123 ----- -1.513 -1.750 0.698 RESID 51 (Y): -2.090 0.166 0.592 -0.584 -1.269 0.113 RESID 52 (A): 4.236 -0.226 -0.322 0.304 -2.010 0.240 RESID 53 (L): -0.455 -0.083 -0.532 -0.484 -2.029 0.006 RESID 54 (T): -4.769 -0.077 ----- 0.546 -0.864 0.396 RESID 55 (V): 1.219 -0.363 ----- 1.133 -3.697 -0.191 RESID 56 (V): -1.528 -0.186 ----- -4.810 -3.009 -0.084 RESID 57 (T): -0.409 0.587 ----- -3.283 -0.450 -0.845 RESID 58 (S): 3.732 0.275 ----- -2.450 -0.841 0.551 RESID 59 (D): -1.581 -0.049 1.345 -2.572 -3.096 -0.431 RESID 60 (F): ----- -0.883 ----- 1.967 -4.750 ----- RESID 63 (P): ----- 0.146 ----- -7.681 0.220 ----- RESID 64 (G): -0.081 ----- ----- -1.856 ----- 0.313 RESID 65 (D): -3.161 -0.185 ----- 1.174 0.030 0.741 RESID 66 (E): -2.656 -0.140 ----- 1.607 -3.709 0.697 RESID 67 (D): -3.809 -0.107 ----- -1.678 -3.300 -0.389 RESID 68 (V): 2.819 0.061 ----- 0.445 -1.168 0.139 RESID 69 (F): 0.878 0.084 ----- -0.288 -1.093 0.941 RESID 70 (R): -1.676 0.009 0.679 -0.873 -0.741 0.008 RESID 71 (K): 3.270 0.057 -1.663 1.299 -0.584 0.093 RESID 72 (L): -3.567 0.002 -1.004 -1.729 0.132 0.752 RESID 73 (A): 1.249 -0.118 0.890 -1.608 -1.973 1.432 RESID 74 (A): -0.519 0.378 -0.358 -1.094 -1.120 -0.144 RESID 75 (D): 0.118 0.088 -0.056 -1.318 -2.668 0.569 RESID 76 (L): -3.253 0.092 -0.528 -0.851 -2.607 0.398 RESID 77 (E): 4.136 0.401 -0.189 -0.890 -1.445 -0.022 RESID 78 (G): 4.086 ----- -1.743 -1.195 ----- 0.400 RESID 79 (K): 1.175 0.069 0.225 -0.914 -0.297 0.404 RESID 80 (A): -0.005 0.081 -0.629 -1.344 -1.000 0.489 RESID 81 (D): 3.391 -0.154 ----- -2.954 -3.888 -0.140 RESID 82 (E): -1.633 -0.036 -1.128 -1.046 -1.897 -0.014 RESID 83 (E): 0.788 0.125 -0.183 -0.049 -0.336 0.040 RESID 84 (T): 3.142 0.088 -0.360 -0.396 -1.794 0.741 RESID 85 (I): 1.853 0.103 -2.688 -1.028 -0.354 -0.125 RESID 86 (R): 0.182 0.457 ----- 0.302 0.160 1.338 RESID 87 (A): -0.771 0.273 ----- -0.885 -1.778 0.887 RESID 88 (K): 2.826 0.252 ----- -4.318 -2.717 -0.011 RESID 89 (M): 2.598 -0.287 ----- 0.448 -0.579 0.765 RESID 90 (V): 2.618 0.147 -0.676 -0.138 -0.618 0.190 RESID 91 (E): 3.748 -0.222 -1.479 -0.554 0.958 0.333 RESID 92 (L): -4.478 0.198 -0.082 0.624 -0.949 0.887 RESID 93 (R): 1.776 0.116 -0.907 -0.454 -1.201 0.268 RESID 94 (A): 4.354 -0.229 0.166 0.909 -2.724 -1.019 RESID 95 (T): -0.441 0.125 -0.982 -1.694 -0.582 0.028 RESID 96 (A): 0.242 -0.126 -0.452 -0.875 -0.285 0.460 RESID 97 (R): 1.202 -0.427 -1.443 0.061 -1.445 0.073 RESID 98 (E): -3.446 0.204 -0.084 -1.928 -1.708 0.068 RESID 99 (Q): 3.338 0.084 -0.316 -0.985 -1.171 0.337 RESID 100 (I): 1.318 -0.058 0.794 -1.436 -3.215 0.969 RESID 101 (I): 0.849 0.387 -1.305 -2.416 -1.359 0.573 RESID 102 (S): 1.188 0.287 -1.388 -1.915 -1.331 -0.206 RESID 103 (E): 2.411 -0.067 -0.529 0.557 -1.177 0.145 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 94 Average Difference: -0.814 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 90 Average Difference: -0.058 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 65 Average Difference: 0.242 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 96 Average Difference: 0.926 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.929 ppm Count: 90 Average Difference: 1.522 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 94 Average Difference: -0.280 +/- 0.490 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 118.753 3.795 RESID 4 (F): HA 4.680 4.680 4.993 -0.313 RESID 4 (F): CA 57.087 57.087 57.520 -0.433 RESID 4 (F): CB 38.126 38.126 41.212 -3.086 RESID 4 (F): H 8.328 8.328 8.738 -0.410 RESID 7 (R): N 121.962 121.962 123.861 -1.899 RESID 7 (R): HA 4.265 4.265 4.566 -0.301 RESID 7 (R): C 176.683 176.683 176.074 0.609 RESID 7 (R): CA 56.502 56.502 55.548 0.954 RESID 7 (R): CB 28.840 28.840 30.988 -2.148 RESID 7 (R): H 8.339 8.339 8.021 0.319 RESID 8 (E): N 121.095 121.095 120.678 0.417 RESID 8 (E): HA 4.233 4.233 4.279 -0.046 RESID 8 (E): C 176.964 176.964 176.900 0.064 RESID 8 (E): CA 57.517 57.517 56.026 1.492 RESID 8 (E): CB 27.744 27.744 30.592 -2.848 RESID 8 (E): H 8.384 8.384 8.501 -0.117 RESID 9 (R): N 121.320 121.320 121.708 -0.388 RESID 9 (R): HA 4.310 4.310 4.109 0.201 RESID 9 (R): C 176.563 176.563 174.973 1.590 RESID 9 (R): CA 56.233 56.233 56.884 -0.651 RESID 9 (R): CB 28.977 28.977 30.535 -1.558 RESID 9 (R): H 8.291 8.291 8.408 -0.117 RESID 10 (A): N 123.900 123.900 124.956 -1.056 RESID 10 (A): HA 4.333 4.333 4.536 -0.203 RESID 10 (A): C 178.129 178.129 175.898 2.231 RESID 10 (A): CA 52.348 52.348 52.037 0.311 RESID 10 (A): CB 17.396 17.396 20.111 -2.716 RESID 10 (A): H 8.225 8.225 8.540 -0.315 RESID 11 (H): N 117.829 117.829 118.396 -0.567 RESID 11 (H): HA 4.740 4.740 4.855 -0.115 RESID 11 (H): C 175.013 175.013 174.716 0.297 RESID 11 (H): CA 55.041 55.041 55.340 -0.299 RESID 11 (H): CB 27.391 27.391 30.420 -3.029 RESID 11 (H): H 8.500 8.500 9.041 -0.541 RESID 12 (E): N 121.398 121.398 123.115 -1.717 RESID 12 (E): HA 4.326 4.326 4.045 0.281 RESID 12 (E): C 176.808 176.808 177.072 -0.264 RESID 12 (E): CA 56.517 56.517 56.989 -0.472 RESID 12 (E): CB 28.289 28.289 29.437 -1.148 RESID 12 (E): H 8.456 8.456 8.531 -0.075 RESID 13 (A): N 124.231 124.231 128.384 -4.153 RESID 13 (A): HA 4.309 4.309 3.974 0.335 RESID 13 (A): C 178.197 178.197 178.619 -0.422 RESID 13 (A): CA 53.511 53.511 53.827 -0.316 RESID 13 (A): CB 17.174 17.174 18.066 -0.892 RESID 13 (A): H 8.444 8.444 8.772 -0.328 RESID 14 (K): N 120.159 120.159 117.654 2.505 RESID 14 (K): HA 4.257 4.257 4.198 0.059 RESID 14 (K): C 176.757 176.757 177.638 -0.881 RESID 14 (K): CA 56.461 56.461 57.432 -0.971 RESID 14 (K): CB 31.191 31.191 31.951 -0.760 RESID 14 (K): H 8.136 8.136 7.570 0.566 RESID 15 (F): N 118.588 118.588 119.779 -1.191 RESID 15 (F): HA 4.527 4.527 4.333 0.194 RESID 15 (F): C 175.635 175.635 178.444 -2.809 RESID 15 (F): CA 57.992 57.992 60.809 -2.817 RESID 15 (F): CB 37.908 37.908 38.645 -0.737 RESID 15 (F): H 7.998 7.998 8.509 -0.511 RESID 16 (A): N 122.847 122.847 119.516 3.331 RESID 16 (A): HA 4.317 4.317 4.272 0.045 RESID 16 (A): C 177.641 177.641 176.917 0.724 RESID 16 (A): CA 52.317 52.317 53.653 -1.336 RESID 16 (A): CB 17.378 17.378 17.694 -0.316 RESID 16 (A): H 8.172 8.172 8.241 -0.069 RESID 17 (H): N 115.904 115.904 116.674 -0.770 RESID 17 (H): HA 4.839 4.839 4.718 0.121 RESID 17 (H): CA 54.594 54.594 56.472 -1.878 RESID 17 (H): CB 27.532 27.532 31.713 -4.181 RESID 17 (H): H 8.218 8.218 7.825 0.393 RESID 18 (D): N 121.432 121.432 122.140 -0.708 RESID 18 (D): HA 4.758 4.758 4.803 -0.045 RESID 18 (D): CA 53.004 53.004 54.287 -1.283 RESID 18 (D): CB 39.571 39.571 42.279 -2.708 RESID 18 (D): H 8.103 8.103 8.382 -0.279 RESID 19 (A): N 126.628 126.628 126.356 0.272 RESID 19 (A): HA 4.303 4.303 4.002 0.301 RESID 19 (A): CA 53.177 53.177 54.497 -1.320 RESID 19 (A): CB 17.231 17.231 18.428 -1.198 RESID 19 (A): H 8.588 8.588 8.545 0.043 RESID 20 (E): N 119.826 119.826 118.823 1.003 RESID 20 (E): HA 4.314 4.314 4.214 0.100 RESID 20 (E): CA 57.403 57.403 59.746 -2.343 RESID 20 (E): CB 27.780 27.780 28.931 -1.151 RESID 20 (E): H 8.391 8.391 8.842 -0.451 RESID 21 (L): N 122.268 122.268 117.740 4.528 RESID 21 (L): HA 4.179 4.179 4.279 -0.100 RESID 21 (L): CA 56.531 56.531 57.127 -0.596 RESID 21 (L): CB 40.255 40.255 41.708 -1.453 RESID 21 (L): H 8.134 8.134 8.085 0.049 RESID 22 (N): N 118.005 118.005 116.391 1.614 RESID 22 (N): HA 4.665 4.665 3.472 1.193 RESID 22 (N): CA 55.493 55.493 54.682 0.811 RESID 22 (N): CB 37.084 37.084 38.772 -1.688 RESID 22 (N): H 8.456 8.456 7.601 0.855 RESID 23 (F): N 121.379 121.379 121.560 -0.181 RESID 23 (F): HA 4.509 4.509 4.128 0.381 RESID 23 (F): CA 59.496 59.496 60.023 -0.527 RESID 23 (F): CB 37.380 37.380 38.814 -1.434 RESID 23 (F): H 8.453 8.453 8.584 -0.131 RESID 24 (K): N 120.674 120.674 117.786 2.888 RESID 24 (K): HA 4.191 4.191 3.958 0.233 RESID 24 (K): C 179.309 179.309 178.272 1.037 RESID 24 (K): CA 58.132 58.132 58.999 -0.867 RESID 24 (K): CB 31.828 31.828 31.750 0.078 RESID 24 (K): H 8.504 8.504 7.679 0.825 RESID 25 (A): N 123.584 123.584 123.308 0.276 RESID 25 (A): HA 4.146 4.146 4.247 -0.101 RESID 25 (A): C 178.243 178.243 179.612 -1.369 RESID 25 (A): CA 53.760 53.760 54.679 -0.919 RESID 25 (A): CB 16.827 16.827 19.499 -2.672 RESID 25 (A): H 8.841 8.841 7.752 1.089 RESID 26 (E): N 122.239 122.239 117.791 4.448 RESID 26 (E): HA 4.083 4.083 4.123 -0.040 RESID 26 (E): C 177.265 177.265 176.863 0.402 RESID 26 (E): CA 57.850 57.850 58.467 -0.617 RESID 26 (E): CB 28.891 28.891 29.744 -0.853 RESID 26 (E): H 8.482 8.482 8.228 0.254 RESID 27 (A): N 122.124 122.124 120.229 1.895 RESID 27 (A): HA 4.352 4.352 4.765 -0.413 RESID 27 (A): C 180.552 180.552 176.896 3.656 RESID 27 (A): CA 53.519 53.519 50.812 2.707 RESID 27 (A): CB 16.410 16.410 19.183 -2.773 RESID 27 (A): H 8.043 8.043 7.501 0.542 RESID 28 (R): N 120.375 120.375 119.071 1.304 RESID 28 (R): HA 4.441 4.441 4.568 -0.127 RESID 28 (R): C 176.309 176.309 176.847 -0.538 RESID 28 (R): CA 55.369 55.369 55.659 -0.290 RESID 28 (R): CB 28.480 28.480 30.768 -2.288 RESID 28 (R): H 8.101 8.101 7.618 0.483 RESID 29 (R): N 122.734 122.734 120.280 2.454 RESID 29 (R): HA 3.743 3.743 4.139 -0.396 RESID 29 (R): CA 58.672 58.672 59.770 -1.098 RESID 29 (R): CB 29.051 29.051 30.055 -1.004 RESID 29 (R): H 8.901 8.901 8.595 0.306 RESID 30 (N): N 119.961 119.961 118.047 1.914 RESID 30 (N): HA 4.634 4.634 4.509 0.125 RESID 30 (N): C 175.888 175.888 176.851 -0.963 RESID 30 (N): CA 55.147 55.147 56.656 -1.509 RESID 30 (N): CB 35.418 35.418 37.765 -2.347 RESID 30 (N): H 8.429 8.429 8.655 -0.226 RESID 31 (R): N 123.400 123.400 119.371 4.029 RESID 31 (R): HA 4.282 4.282 4.091 0.191 RESID 31 (R): C 177.804 177.804 177.850 -0.046 RESID 31 (R): CA 58.132 58.132 58.523 -0.391 RESID 31 (R): CB 27.636 27.636 28.819 -1.183 RESID 31 (R): H 8.052 8.052 8.406 -0.354 RESID 32 (L): N 119.872 119.872 119.540 0.332 RESID 32 (L): HA 4.318 4.318 4.379 -0.061 RESID 32 (L): C 180.602 180.602 178.871 1.731 RESID 32 (L): CA 56.471 56.471 56.941 -0.470 RESID 32 (L): CB 40.558 40.558 40.626 -0.068 RESID 32 (L): H 8.752 8.752 8.066 0.686 RESID 33 (L): N 124.468 124.468 119.592 4.876 RESID 33 (L): HA 4.301 4.301 4.327 -0.026 RESID 33 (L): C 177.992 177.992 179.503 -1.511 RESID 33 (L): CA 56.482 56.482 57.630 -1.149 RESID 33 (L): CB 41.626 41.626 40.613 1.013 RESID 33 (L): H 9.273 9.273 7.895 1.378 RESID 34 (G): N 109.045 109.045 104.264 4.781 RESID 34 (G): C 174.530 174.530 174.720 -0.190 RESID 34 (G): CA 45.447 45.447 46.511 -1.065 RESID 34 (G): H 8.907 8.907 7.951 0.956 RESID 35 (E): N 123.414 123.414 119.025 4.389 RESID 35 (E): HA 4.177 4.177 4.486 -0.309 RESID 35 (E): C 178.866 178.866 177.417 1.449 RESID 35 (E): CA 59.564 59.564 56.811 2.753 RESID 35 (E): CB 27.692 27.692 29.997 -2.305 RESID 35 (E): H 8.935 8.935 7.865 1.070 RESID 36 (W): N 124.774 124.774 122.537 2.237 RESID 36 (W): HA 4.604 4.604 4.472 0.132 RESID 36 (W): C 177.618 177.618 177.388 0.230 RESID 36 (W): CA 58.867 58.867 59.812 -0.945 RESID 36 (W): CB 26.021 26.021 29.664 -3.643 RESID 36 (W): H 8.531 8.531 7.386 1.145 RESID 37 (A): N 123.777 123.777 121.161 2.616 RESID 37 (A): HA 3.403 3.403 2.978 0.425 RESID 37 (A): C 177.427 177.427 178.570 -1.143 RESID 37 (A): CA 53.148 53.148 54.629 -1.481 RESID 37 (A): CB 18.440 18.440 17.228 1.212 RESID 37 (A): H 9.141 9.141 7.766 1.375 RESID 38 (A): N 119.259 119.259 121.629 -2.370 RESID 38 (A): HA 3.523 3.523 3.492 0.031 RESID 38 (A): C 178.670 178.670 179.321 -0.651 RESID 38 (A): CA 53.882 53.882 54.975 -1.093 RESID 38 (A): CB 17.083 17.083 17.981 -0.898 RESID 38 (A): H 8.788 8.788 8.312 0.476 RESID 39 (G): N 104.011 104.011 106.467 -2.456 RESID 39 (G): C 177.232 177.232 175.961 1.271 RESID 39 (G): CA 45.519 45.519 47.104 -1.585 RESID 39 (G): H 7.756 7.756 8.059 -0.303 RESID 40 (L): N 125.340 125.340 121.333 4.007 RESID 40 (L): HA 4.111 4.111 3.961 0.150 RESID 40 (L): C 178.203 178.203 179.086 -0.883 RESID 40 (L): CA 56.123 56.123 57.178 -1.054 RESID 40 (L): CB 40.764 40.764 41.425 -0.661 RESID 40 (L): H 7.511 7.511 7.316 0.195 RESID 41 (L): N 117.234 117.234 115.393 1.841 RESID 41 (L): HA 4.139 4.139 3.966 0.173 RESID 41 (L): C 176.119 176.119 177.845 -1.726 RESID 41 (L): CA 53.213 53.213 56.365 -3.152 RESID 41 (L): CB 41.092 41.092 41.920 -0.828 RESID 41 (L): H 7.692 7.692 8.261 -0.569 RESID 42 (G): N 109.595 109.595 104.349 5.246 RESID 42 (G): C 173.775 173.775 174.429 -0.654 RESID 42 (G): CA 44.409 44.409 44.430 -0.021 RESID 42 (G): H 7.896 7.896 7.308 0.588 RESID 43 (K): N 119.965 119.965 122.261 -2.296 RESID 43 (K): HA 4.737 4.737 4.345 0.392 RESID 43 (K): C 175.246 175.246 175.439 -0.193 RESID 43 (K): CA 54.189 54.189 56.808 -2.619 RESID 43 (K): CB 33.208 33.208 33.090 0.118 RESID 43 (K): H 8.104 8.104 8.190 -0.086 RESID 44 (T): N 114.199 114.199 112.888 1.311 RESID 44 (T): HA 4.773 4.773 4.518 0.255 RESID 44 (T): C 174.392 174.392 175.269 -0.877 RESID 44 (T): CA 58.348 58.348 60.289 -1.941 RESID 44 (T): CB 70.921 70.921 71.840 -0.919 RESID 44 (T): H 8.958 8.958 8.042 0.916 RESID 45 (G): N 109.657 109.657 109.707 -0.050 RESID 45 (G): C 175.330 175.330 175.577 -0.247 RESID 45 (G): CA 45.315 45.315 46.725 -1.410 RESID 45 (G): H 8.885 8.885 8.573 0.312 RESID 46 (D): N 128.403 128.403 123.954 4.449 RESID 46 (D): HA 4.561 4.561 4.654 -0.093 RESID 46 (D): C 177.343 177.343 177.270 0.073 RESID 46 (D): CA 55.829 55.829 55.239 0.590 RESID 46 (D): CB 39.039 39.039 40.852 -1.813 RESID 46 (D): H 9.318 9.318 8.439 0.879 RESID 47 (D): N 121.367 121.367 120.215 1.152 RESID 47 (D): HA 4.668 4.668 4.466 0.202 RESID 47 (D): CA 55.545 55.545 57.212 -1.667 RESID 47 (D): CB 39.415 39.415 41.299 -1.884 RESID 47 (D): H 8.521 8.521 8.193 0.328 RESID 48 (A): N 123.210 123.210 123.008 0.202 RESID 48 (A): HA 3.940 3.940 3.989 -0.049 RESID 48 (A): CA 53.331 53.331 55.339 -2.008 RESID 48 (A): CB 16.036 16.036 18.586 -2.550 RESID 48 (A): H 7.262 7.262 7.748 -0.486 RESID 49 (R): N 120.088 120.088 117.789 2.299 RESID 49 (R): HA 4.126 4.126 4.026 0.100 RESID 49 (R): CA 57.876 57.876 59.111 -1.236 RESID 49 (R): CB 28.774 28.774 30.144 -1.370 RESID 49 (R): H 7.805 7.805 7.600 0.205 RESID 50 (A): N 121.061 121.061 120.251 0.810 RESID 50 (A): HA 4.218 4.218 4.171 0.047 RESID 50 (A): CA 53.399 53.399 54.625 -1.226 RESID 50 (A): CB 16.672 16.672 19.118 -2.446 RESID 50 (A): H 8.387 8.387 7.915 0.472 RESID 51 (Y): N 119.264 119.264 121.982 -2.718 RESID 51 (Y): HA 4.231 4.231 4.240 -0.009 RESID 51 (Y): C 178.335 178.335 177.875 0.460 RESID 51 (Y): CA 60.493 60.493 60.936 -0.443 RESID 51 (Y): CB 37.094 37.094 38.535 -1.441 RESID 51 (Y): H 8.095 8.095 8.369 -0.274 RESID 52 (A): N 124.002 124.002 120.492 3.510 RESID 52 (A): HA 3.899 3.899 4.159 -0.260 RESID 52 (A): C 178.352 178.352 177.161 1.191 RESID 52 (A): CA 54.394 54.394 53.658 0.736 RESID 52 (A): CB 16.369 16.369 18.187 -1.818 RESID 52 (A): H 8.651 8.651 8.509 0.142 RESID 53 (L): N 116.593 116.593 115.920 0.673 RESID 53 (L): HA 4.301 4.301 4.530 -0.229 RESID 53 (L): C 177.452 177.452 177.240 0.212 RESID 53 (L): CA 55.412 55.412 55.193 0.219 RESID 53 (L): CB 40.510 40.510 42.291 -1.781 RESID 53 (L): H 7.664 7.664 7.704 -0.040 RESID 54 (T): N 110.998 110.998 112.569 -1.571 RESID 54 (T): HA 4.401 4.401 4.370 0.031 RESID 54 (T): CA 61.997 61.997 62.124 -0.127 RESID 54 (T): CB 67.988 67.988 69.755 -1.767 RESID 54 (T): H 7.962 7.962 7.701 0.261 RESID 55 (V): N 123.907 123.907 122.485 1.422 RESID 55 (V): HA 3.869 3.869 4.283 -0.414 RESID 55 (V): CA 62.373 62.373 62.223 0.150 RESID 55 (V): CB 29.037 29.037 33.121 -4.084 RESID 55 (V): H 7.217 7.217 7.582 -0.365 RESID 56 (V): N 119.176 119.176 125.993 -6.817 RESID 56 (V): HA 4.300 4.300 4.319 -0.019 RESID 56 (V): CA 55.363 55.363 61.080 -5.717 RESID 56 (V): CB 32.466 32.466 33.224 -0.758 RESID 56 (V): H 7.474 7.474 8.160 -0.686 RESID 57 (T): N 114.951 114.951 121.234 -6.283 RESID 57 (T): HA 4.509 4.509 4.470 0.039 RESID 57 (T): CA 60.698 60.698 62.278 -1.580 RESID 57 (T): CB 68.177 68.177 68.585 -0.408 RESID 57 (T): H 7.992 7.992 8.442 -0.450 RESID 58 (S): N 119.820 119.820 123.341 -3.521 RESID 58 (S): HA 4.554 4.554 4.802 -0.248 RESID 58 (S): CA 57.409 57.409 58.794 -1.385 RESID 58 (S): CB 62.399 62.399 62.524 -0.125 RESID 58 (S): H 8.473 8.473 8.559 -0.086 RESID 59 (D): N 122.199 122.199 121.673 0.526 RESID 59 (D): HA 4.762 4.762 4.893 -0.131 RESID 59 (D): C 175.459 175.459 174.173 1.286 RESID 59 (D): CA 52.469 52.469 53.917 -1.448 RESID 59 (D): CB 39.455 39.455 41.732 -2.277 RESID 59 (D): H 8.285 8.285 8.067 0.218 RESID 60 (F): HA 4.182 4.182 4.764 -0.582 RESID 60 (F): CA 59.253 59.253 56.021 3.232 RESID 60 (F): CB 35.163 35.163 39.671 -4.508 RESID 63 (P): HA 4.606 4.606 4.340 0.266 RESID 63 (P): CA 55.716 55.716 63.190 -7.474 RESID 63 (P): CB 30.732 30.732 30.245 0.487 RESID 64 (G): N 110.382 110.382 111.884 -1.502 RESID 64 (G): CA 44.280 44.280 44.861 -0.581 RESID 64 (G): H 8.706 8.706 8.247 0.459 RESID 65 (D): N 121.977 121.977 121.402 0.575 RESID 65 (D): HA 4.663 4.663 4.212 0.451 RESID 65 (D): CA 55.765 55.765 56.401 -0.636 RESID 65 (D): CB 39.579 39.579 40.639 -1.060 RESID 65 (D): H 8.661 8.661 8.561 0.100 RESID 66 (E): N 120.065 120.065 114.610 5.455 RESID 66 (E): HA 4.437 4.437 3.563 0.874 RESID 66 (E): CA 57.520 57.520 58.009 -0.489 RESID 66 (E): CB 27.598 27.598 28.959 -1.361 RESID 66 (E): H 8.643 8.643 8.180 0.463 RESID 67 (D): N 120.033 120.033 117.818 2.215 RESID 67 (D): HA 4.609 4.609 4.736 -0.127 RESID 67 (D): CA 55.601 55.601 55.844 -0.243 RESID 67 (D): CB 39.106 39.106 41.476 -2.370 RESID 67 (D): H 8.272 8.272 7.902 0.370 RESID 68 (V): N 123.206 123.206 117.737 5.469 RESID 68 (V): HA 3.817 3.817 3.930 -0.113 RESID 68 (V): CA 65.715 65.715 65.058 0.657 RESID 68 (V): CB 30.705 30.705 31.983 -1.278 RESID 68 (V): H 8.045 8.045 7.843 0.202 RESID 69 (F): N 120.600 120.600 117.696 2.904 RESID 69 (F): HA 4.158 4.158 4.304 -0.146 RESID 69 (F): CA 61.013 61.013 58.478 2.535 RESID 69 (F): CB 37.455 37.455 37.619 -0.164 RESID 69 (F): H 8.488 8.488 8.357 0.131 RESID 70 (R): N 117.820 117.820 121.525 -3.705 RESID 70 (R): HA 3.755 3.755 3.582 0.173 RESID 70 (R): C 178.813 178.813 178.070 0.743 RESID 70 (R): CA 58.184 58.184 59.603 -1.419 RESID 70 (R): CB 28.899 28.899 29.894 -0.995 RESID 70 (R): H 8.611 8.611 8.559 0.052 RESID 71 (K): N 121.726 121.726 116.611 5.115 RESID 71 (K): HA 4.253 4.253 4.133 0.120 RESID 71 (K): C 177.020 177.020 178.401 -1.381 RESID 71 (K): CA 58.490 58.490 57.718 0.772 RESID 71 (K): CB 31.216 31.216 31.962 -0.746 RESID 71 (K): H 7.686 7.686 7.849 -0.163 RESID 72 (L): N 119.355 119.355 119.085 0.270 RESID 72 (L): HA 4.051 4.051 4.436 -0.385 RESID 72 (L): C 177.378 177.378 178.101 -0.723 RESID 72 (L): CA 56.317 56.317 56.603 -0.286 RESID 72 (L): CB 41.148 41.148 42.837 -1.689 RESID 72 (L): H 8.215 8.215 7.840 0.375 RESID 73 (A): N 121.106 121.106 121.458 -0.352 RESID 73 (A): HA 3.767 3.767 3.784 -0.017 RESID 73 (A): C 179.644 179.644 178.813 0.831 RESID 73 (A): CA 53.263 53.263 54.937 -1.674 RESID 73 (A): CB 15.930 15.930 18.035 -2.105 RESID 73 (A): H 9.143 9.143 8.373 0.770 RESID 74 (A): N 119.383 119.383 119.128 0.255 RESID 74 (A): HA 4.384 4.384 4.004 0.380 RESID 74 (A): C 179.752 179.752 180.050 -0.298 RESID 74 (A): CA 53.524 53.524 54.413 -0.889 RESID 74 (A): CB 17.094 17.094 18.249 -1.155 RESID 74 (A): H 7.403 7.403 7.713 -0.310 RESID 75 (D): N 120.226 120.226 120.192 0.034 RESID 75 (D): HA 4.523 4.523 4.489 0.034 RESID 75 (D): C 177.704 177.704 177.369 0.335 RESID 75 (D): CA 55.312 55.312 56.470 -1.158 RESID 75 (D): CB 38.326 38.326 41.135 -2.809 RESID 75 (D): H 8.536 8.536 7.800 0.736 RESID 76 (L): N 115.468 115.468 118.345 -2.877 RESID 76 (L): HA 4.392 4.392 4.431 -0.039 RESID 76 (L): C 174.790 174.790 174.977 -0.187 RESID 76 (L): CA 52.624 52.624 53.098 -0.474 RESID 76 (L): CB 39.594 39.594 42.564 -2.970 RESID 76 (L): H 8.612 8.612 8.058 0.554 RESID 77 (E): N 124.725 124.725 120.941 3.784 RESID 77 (E): HA 4.343 4.343 4.026 0.317 RESID 77 (E): C 176.953 176.953 177.159 -0.206 RESID 77 (E): CA 57.345 57.345 58.065 -0.720 RESID 77 (E): CB 27.555 27.555 29.110 -1.555 RESID 77 (E): H 7.158 7.158 7.123 0.035 RESID 78 (G): N 118.105 118.105 114.322 3.783 RESID 78 (G): C 173.075 173.075 174.841 -1.766 RESID 78 (G): CA 44.269 44.269 45.392 -1.123 RESID 78 (G): H 9.392 9.392 8.943 0.449 RESID 79 (K): N 120.237 120.237 118.971 1.266 RESID 79 (K): HA 4.663 4.663 4.571 0.092 RESID 79 (K): C 175.050 175.050 174.712 0.338 RESID 79 (K): CA 54.683 54.683 55.819 -1.136 RESID 79 (K): CB 33.435 33.435 34.196 -0.761 RESID 79 (K): H 8.809 8.809 8.463 0.346 RESID 80 (A): N 121.135 121.135 121.371 -0.236 RESID 80 (A): HA 4.893 4.893 4.748 0.145 RESID 80 (A): C 174.051 174.051 174.542 -0.491 RESID 80 (A): CA 50.289 50.289 51.425 -1.136 RESID 80 (A): CB 20.483 20.483 21.589 -1.106 RESID 80 (A): H 8.169 8.169 7.526 0.643 RESID 81 (D): N 121.569 121.569 119.111 2.458 RESID 81 (D): HA 4.898 4.898 4.994 -0.096 RESID 81 (D): CA 50.397 50.397 53.071 -2.674 RESID 81 (D): CB 40.401 40.401 43.785 -3.384 RESID 81 (D): H 8.330 8.330 8.434 -0.104 RESID 82 (E): N 119.843 119.843 121.476 -1.633 RESID 82 (E): HA 4.185 4.185 4.395 -0.210 RESID 82 (E): C 177.350 177.350 179.110 -1.760 RESID 82 (E): CA 59.676 59.676 60.143 -0.467 RESID 82 (E): CB 27.893 27.893 30.154 -2.261 RESID 82 (E): H 8.923 8.923 8.820 0.103 RESID 83 (E): N 119.348 119.348 118.664 0.684 RESID 83 (E): HA 4.177 4.177 4.285 -0.108 RESID 83 (E): C 178.794 178.794 178.903 -0.109 RESID 83 (E): CA 59.082 59.082 59.251 -0.168 RESID 83 (E): CB 28.879 28.879 29.399 -0.520 RESID 83 (E): H 8.832 8.832 8.743 0.089 RESID 84 (T): N 119.892 119.892 115.882 4.010 RESID 84 (T): HA 4.140 4.140 4.033 0.107 RESID 84 (T): C 176.165 176.165 176.525 -0.360 RESID 84 (T): CA 65.721 65.721 67.001 -1.280 RESID 84 (T): CB 66.751 66.751 68.532 -1.781 RESID 84 (T): H 8.576 8.576 8.112 0.464 RESID 85 (I): N 123.655 123.655 120.851 2.804 RESID 85 (I): HA 3.819 3.819 3.696 0.123 RESID 85 (I): C 174.809 174.809 177.274 -2.465 RESID 85 (I): CA 64.891 64.891 65.476 -0.585 RESID 85 (I): CB 37.797 37.797 37.910 -0.112 RESID 85 (I): H 8.572 8.572 8.444 0.128 RESID 86 (R): N 119.670 119.670 119.705 -0.035 RESID 86 (R): HA 4.186 4.186 3.307 0.879 RESID 86 (R): CA 58.766 58.766 58.929 -0.163 RESID 86 (R): CB 28.165 28.165 29.240 -1.075 RESID 86 (R): H 9.092 9.092 7.532 1.560 RESID 87 (A): N 121.431 121.431 121.690 -0.259 RESID 87 (A): HA 4.307 4.307 4.003 0.304 RESID 87 (A): CA 53.558 53.558 54.507 -0.949 RESID 87 (A): CB 16.382 16.382 18.137 -1.755 RESID 87 (A): H 8.242 8.242 7.827 0.415 RESID 88 (K): N 122.742 122.742 119.098 3.644 RESID 88 (K): HA 4.011 4.011 3.728 0.283 RESID 88 (K): CA 55.172 55.172 59.103 -3.931 RESID 88 (K): CB 29.078 29.078 31.558 -2.479 RESID 88 (K): H 8.182 8.182 7.661 0.521 RESID 89 (M): N 118.686 118.686 115.486 3.200 RESID 89 (M): HA 3.854 3.854 4.014 -0.160 RESID 89 (M): CA 59.175 59.175 58.593 0.582 RESID 89 (M): CB 31.697 31.697 32.622 -0.925 RESID 89 (M): H 8.504 8.504 7.279 1.225 RESID 90 (V): N 120.987 120.987 116.994 3.993 RESID 90 (V): HA 3.853 3.853 3.739 0.114 RESID 90 (V): C 178.017 178.017 178.576 -0.559 RESID 90 (V): CA 64.868 64.868 64.613 0.255 RESID 90 (V): CB 31.054 31.054 31.562 -0.508 RESID 90 (V): H 7.573 7.573 7.293 0.280 RESID 91 (E): N 124.236 124.236 121.465 2.771 RESID 91 (E): HA 3.802 3.802 4.017 -0.215 RESID 91 (E): C 177.612 177.612 178.107 -0.495 RESID 91 (E): CA 58.414 58.414 59.459 -1.045 RESID 91 (E): CB 30.606 30.606 29.642 0.964 RESID 91 (E): H 8.494 8.494 7.912 0.582 RESID 92 (L): N 114.818 114.818 112.934 1.884 RESID 92 (L): HA 4.336 4.336 4.888 -0.552 RESID 92 (L): C 177.928 177.928 176.579 1.349 RESID 92 (L): CA 56.351 56.351 53.838 2.513 RESID 92 (L): CB 39.780 39.780 40.795 -1.015 RESID 92 (L): H 8.833 8.833 7.301 1.532 RESID 93 (R): N 123.398 123.398 120.562 2.836 RESID 93 (R): HA 3.997 3.997 4.070 -0.073 RESID 93 (R): C 176.350 176.350 177.375 -1.025 RESID 93 (R): CA 58.848 58.848 58.546 0.302 RESID 93 (R): CB 28.592 28.592 29.211 -0.619 RESID 93 (R): H 7.746 7.746 7.329 0.417 RESID 94 (A): N 122.480 122.480 120.692 1.788 RESID 94 (A): HA 4.261 4.261 4.387 -0.126 RESID 94 (A): C 179.805 179.805 179.051 0.754 RESID 94 (A): CA 54.529 54.529 54.279 0.249 RESID 94 (A): CB 16.423 16.423 18.179 -1.756 RESID 94 (A): H 7.322 7.322 8.492 -1.170 RESID 95 (T): N 116.936 116.936 116.269 0.667 RESID 95 (T): HA 4.045 4.045 3.868 0.177 RESID 95 (T): C 175.007 175.007 176.526 -1.519 RESID 95 (T): CA 64.868 64.868 66.416 -1.548 RESID 95 (T): CB 67.633 67.633 67.976 -0.343 RESID 95 (T): H 8.275 8.275 8.078 0.197 RESID 96 (A): N 123.969 123.969 122.686 1.283 RESID 96 (A): HA 3.904 3.904 4.047 -0.143 RESID 96 (A): C 178.184 178.184 179.326 -1.142 RESID 96 (A): CA 54.098 54.098 54.961 -0.863 RESID 96 (A): CB 18.118 18.118 18.647 -0.529 RESID 96 (A): H 8.688 8.688 7.575 1.113 RESID 97 (R): N 117.393 117.393 117.567 -0.174 RESID 97 (R): HA 3.857 3.857 4.141 -0.284 RESID 97 (R): C 176.770 176.770 178.439 -1.669 RESID 97 (R): CA 58.669 58.669 58.923 -0.254 RESID 97 (R): CB 28.932 28.932 29.801 -0.869 RESID 97 (R): H 8.073 8.073 7.831 0.242 RESID 98 (E): N 118.029 118.029 120.555 -2.526 RESID 98 (E): HA 4.180 4.180 3.882 0.298 RESID 98 (E): C 178.865 178.865 179.048 -0.183 RESID 98 (E): CA 57.867 57.867 59.549 -1.682 RESID 98 (E): CB 27.704 27.704 29.320 -1.616 RESID 98 (E): H 7.896 7.896 7.976 -0.080 RESID 99 (Q): N 119.735 119.735 117.118 2.617 RESID 99 (Q): HA 4.185 4.185 4.026 0.159 RESID 99 (Q): C 178.146 178.146 178.181 -0.035 RESID 99 (Q): CA 57.748 57.748 58.587 -0.839 RESID 99 (Q): CB 27.529 27.529 28.494 -0.965 RESID 99 (Q): H 8.320 8.320 7.586 0.734 RESID 100 (I): N 119.676 119.676 116.275 3.401 RESID 100 (I): HA 3.993 3.993 4.007 -0.014 RESID 100 (I): C 178.315 178.315 178.745 -0.430 RESID 100 (I): CA 60.935 60.935 62.812 -1.877 RESID 100 (I): CB 34.935 34.935 37.460 -2.525 RESID 100 (I): H 8.398 8.398 7.472 0.926 RESID 101 (I): N 120.600 120.600 119.618 0.982 RESID 101 (I): HA 4.027 4.027 3.333 0.694 RESID 101 (I): C 177.006 177.006 178.012 -1.006 RESID 101 (I): CA 62.382 62.382 64.282 -1.900 RESID 101 (I): CB 36.195 36.195 37.090 -0.895 RESID 101 (I): H 8.350 8.350 7.643 0.707 RESID 102 (S): N 116.172 116.172 114.501 1.671 RESID 102 (S): HA 4.589 4.589 4.331 0.258 RESID 102 (S): C 173.845 173.845 174.839 -0.994 RESID 102 (S): CA 58.735 58.735 60.379 -1.644 RESID 102 (S): CB 62.254 62.254 63.522 -1.268 RESID 102 (S): H 7.896 7.896 7.983 -0.087 RESID 103 (E): N 122.642 122.642 119.987 2.655 RESID 103 (E): HA 4.473 4.473 4.422 0.051 RESID 103 (E): C 175.095 175.095 175.622 -0.527 RESID 103 (E): CA 55.006 55.006 55.454 -0.448 RESID 103 (E): CB 28.770 28.770 30.593 -1.823 RESID 103 (E): H 7.780 7.780 7.634 0.146 N HA C CA CB H RESID 7 (R): -1.899 -0.301 0.609 0.954 -2.148 0.319 RESID 8 (E): 0.417 -0.046 0.064 1.492 -2.848 -0.117 RESID 9 (R): -0.388 0.201 1.590 -0.651 -1.558 -0.117 RESID 10 (A): -1.056 -0.203 2.231 0.311 -2.716 -0.315 RESID 11 (H): -0.567 -0.115 0.297 -0.299 -3.029 -0.541 RESID 12 (E): -1.717 0.281 -0.264 -0.472 -1.148 -0.075 RESID 13 (A): -4.153 0.335 -0.422 -0.316 -0.892 -0.328 RESID 14 (K): 2.505 0.059 -0.881 -0.971 -0.760 0.566 RESID 15 (F): -1.191 0.194 -2.809 -2.817 -0.737 -0.511 RESID 16 (A): 3.331 0.045 0.724 -1.336 -0.316 -0.069 RESID 17 (H): -0.770 0.121 ----- -1.878 -4.181 0.393 RESID 18 (D): -0.708 -0.045 ----- -1.283 -2.708 -0.279 RESID 19 (A): 0.272 0.301 ----- -1.320 -1.198 0.043 RESID 20 (E): 1.003 0.100 ----- -2.343 -1.151 -0.451 RESID 21 (L): 4.528 -0.100 ----- -0.596 -1.453 0.049 RESID 22 (N): 1.614 1.193 ----- 0.811 -1.688 0.855 RESID 23 (F): -0.181 0.381 ----- -0.527 -1.434 -0.131 RESID 24 (K): 2.888 0.233 1.037 -0.867 0.078 0.825 RESID 25 (A): 0.276 -0.101 -1.369 -0.919 -2.672 1.089 RESID 26 (E): 4.448 -0.040 0.402 -0.617 -0.853 0.254 RESID 27 (A): 1.895 -0.413 3.656 2.707 -2.773 0.542 RESID 28 (R): 1.304 -0.127 -0.538 -0.290 -2.288 0.483 RESID 29 (R): 2.454 -0.396 ----- -1.098 -1.004 0.306 RESID 30 (N): 1.914 0.125 -0.963 -1.509 -2.347 -0.226 RESID 31 (R): 4.029 0.191 -0.046 -0.391 -1.183 -0.354 RESID 32 (L): 0.332 -0.061 1.731 -0.470 -0.068 0.686 RESID 33 (L): 4.876 -0.026 -1.511 -1.149 1.013 1.378 RESID 34 (G): 4.781 ----- -0.190 -1.065 ----- 0.956 RESID 35 (E): 4.389 -0.309 1.449 2.753 -2.305 1.070 RESID 36 (W): 2.237 0.132 0.230 -0.945 -3.643 1.145 RESID 37 (A): 2.616 0.425 -1.143 -1.481 1.212 1.375 RESID 38 (A): -2.370 0.031 -0.651 -1.093 -0.898 0.476 RESID 39 (G): -2.456 ----- 1.271 -1.585 ----- -0.303 RESID 40 (L): 4.007 0.150 -0.883 -1.054 -0.661 0.195 RESID 41 (L): 1.841 0.173 -1.726 -3.152 -0.828 -0.569 RESID 42 (G): 5.246 ----- -0.654 -0.021 ----- 0.588 RESID 43 (K): -2.296 0.392 -0.193 -2.619 0.118 -0.086 RESID 44 (T): 1.311 0.255 -0.877 -1.941 -0.919 0.916 RESID 45 (G): -0.050 ----- -0.247 -1.410 ----- 0.312 RESID 46 (D): 4.449 -0.093 0.073 0.590 -1.813 0.879 RESID 47 (D): 1.152 0.202 ----- -1.667 -1.884 0.328 RESID 48 (A): 0.202 -0.049 ----- -2.008 -2.550 -0.486 RESID 49 (R): 2.299 0.100 ----- -1.236 -1.370 0.205 RESID 50 (A): 0.810 0.047 ----- -1.226 -2.446 0.472 RESID 51 (Y): -2.718 -0.009 0.460 -0.443 -1.441 -0.274 RESID 52 (A): 3.510 -0.260 1.191 0.736 -1.818 0.142 RESID 53 (L): 0.673 -0.229 0.212 0.219 -1.781 -0.040 RESID 54 (T): -1.571 0.031 ----- -0.127 -1.767 0.261 RESID 55 (V): 1.422 -0.414 ----- 0.150 -4.084 -0.365 RESID 56 (V): -6.817 -0.019 ----- -5.717 -0.758 -0.686 RESID 57 (T): -6.283 0.039 ----- -1.580 -0.408 -0.450 RESID 58 (S): -3.521 -0.248 ----- -1.385 -0.125 -0.086 RESID 59 (D): 0.526 -0.131 1.286 -1.448 -2.277 0.218 RESID 60 (F): ----- -0.582 ----- 3.232 -4.508 ----- RESID 63 (P): ----- 0.266 ----- -7.474 0.487 ----- RESID 64 (G): -1.502 ----- ----- -0.581 ----- 0.459 RESID 65 (D): 0.575 0.451 ----- -0.636 -1.060 0.100 RESID 66 (E): 5.455 0.874 ----- -0.489 -1.361 0.463 RESID 67 (D): 2.215 -0.127 ----- -0.243 -2.370 0.370 RESID 68 (V): 5.469 -0.113 ----- 0.657 -1.278 0.202 RESID 69 (F): 2.904 -0.146 ----- 2.535 -0.164 0.131 RESID 70 (R): -3.705 0.173 0.743 -1.419 -0.995 0.052 RESID 71 (K): 5.115 0.120 -1.381 0.772 -0.746 -0.163 RESID 72 (L): 0.270 -0.385 -0.723 -0.286 -1.689 0.375 RESID 73 (A): -0.352 -0.017 0.831 -1.674 -2.105 0.770 RESID 74 (A): 0.255 0.380 -0.298 -0.889 -1.155 -0.310 RESID 75 (D): 0.034 0.034 0.335 -1.158 -2.809 0.736 RESID 76 (L): -2.877 -0.039 -0.187 -0.474 -2.970 0.554 RESID 77 (E): 3.784 0.317 -0.206 -0.720 -1.555 0.035 RESID 78 (G): 3.783 ----- -1.766 -1.123 ----- 0.449 RESID 79 (K): 1.266 0.092 0.338 -1.136 -0.761 0.346 RESID 80 (A): -0.236 0.145 -0.491 -1.136 -1.106 0.643 RESID 81 (D): 2.458 -0.096 ----- -2.674 -3.384 -0.104 RESID 82 (E): -1.633 -0.210 -1.760 -0.467 -2.261 0.103 RESID 83 (E): 0.684 -0.108 -0.109 -0.168 -0.520 0.089 RESID 84 (T): 4.010 0.107 -0.360 -1.280 -1.781 0.464 RESID 85 (I): 2.804 0.123 -2.465 -0.585 -0.112 0.128 RESID 86 (R): -0.035 0.879 ----- -0.163 -1.075 1.560 RESID 87 (A): -0.259 0.304 ----- -0.949 -1.755 0.415 RESID 88 (K): 3.644 0.283 ----- -3.931 -2.479 0.521 RESID 89 (M): 3.200 -0.160 ----- 0.582 -0.925 1.225 RESID 90 (V): 3.993 0.114 -0.559 0.255 -0.508 0.280 RESID 91 (E): 2.771 -0.215 -0.495 -1.045 0.964 0.582 RESID 92 (L): 1.884 -0.552 1.349 2.513 -1.015 1.532 RESID 93 (R): 2.836 -0.073 -1.025 0.302 -0.619 0.417 RESID 94 (A): 1.788 -0.126 0.754 0.249 -1.756 -1.170 RESID 95 (T): 0.667 0.177 -1.519 -1.548 -0.343 0.197 RESID 96 (A): 1.283 -0.143 -1.142 -0.863 -0.529 1.113 RESID 97 (R): -0.174 -0.284 -1.669 -0.254 -0.869 0.242 RESID 98 (E): -2.526 0.298 -0.183 -1.682 -1.616 -0.080 RESID 99 (Q): 2.617 0.159 -0.035 -0.839 -0.965 0.734 RESID 100 (I): 3.401 -0.014 -0.430 -1.877 -2.525 0.926 RESID 101 (I): 0.982 0.694 -1.006 -1.900 -0.895 0.707 RESID 102 (S): 1.671 0.258 -0.994 -1.644 -1.268 -0.087 RESID 103 (E): 2.655 0.051 -0.527 -0.448 -1.823 0.146 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 94 Average Difference: -1.104 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 90 Average Difference: -0.051 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 65 Average Difference: 0.182 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.675 ppm Count: 96 Average Difference: 0.788 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 1.834 ppm Count: 90 Average Difference: 1.464 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 94 Average Difference: -0.268 +/- 0.527 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 116.734 5.814 RESID 4 (F): HA 4.680 4.680 4.773 -0.093 RESID 4 (F): CA 57.087 57.087 57.344 -0.257 RESID 4 (F): CB 38.126 38.126 40.479 -2.353 RESID 4 (F): H 8.328 8.328 7.615 0.713 RESID 7 (R): N 121.962 121.962 119.182 2.780 RESID 7 (R): HA 4.265 4.265 4.400 -0.135 RESID 7 (R): C 176.683 176.683 176.102 0.581 RESID 7 (R): CA 56.502 56.502 55.634 0.868 RESID 7 (R): CB 28.840 28.840 30.917 -2.077 RESID 7 (R): H 8.339 8.339 8.182 0.157 RESID 8 (E): N 121.095 121.095 120.898 0.197 RESID 8 (E): HA 4.233 4.233 4.301 -0.068 RESID 8 (E): C 176.964 176.964 177.334 -0.370 RESID 8 (E): CA 57.517 57.517 56.594 0.923 RESID 8 (E): CB 27.744 27.744 30.065 -2.321 RESID 8 (E): H 8.384 8.384 8.633 -0.249 RESID 9 (R): N 121.320 121.320 117.779 3.541 RESID 9 (R): HA 4.310 4.310 4.416 -0.106 RESID 9 (R): C 176.563 176.563 174.364 2.199 RESID 9 (R): CA 56.233 56.233 55.973 0.260 RESID 9 (R): CB 28.977 28.977 31.148 -2.171 RESID 9 (R): H 8.291 8.291 8.051 0.240 RESID 10 (A): N 123.900 123.900 122.453 1.447 RESID 10 (A): HA 4.333 4.333 3.916 0.417 RESID 10 (A): C 178.129 178.129 178.264 -0.135 RESID 10 (A): CA 52.348 52.348 52.171 0.177 RESID 10 (A): CB 17.396 17.396 18.115 -0.719 RESID 10 (A): H 8.225 8.225 8.084 0.141 RESID 11 (H): N 117.829 117.829 115.658 2.171 RESID 11 (H): HA 4.740 4.740 4.333 0.407 RESID 11 (H): C 175.013 175.013 174.551 0.462 RESID 11 (H): CA 55.041 55.041 55.452 -0.411 RESID 11 (H): CB 27.391 27.391 28.649 -1.258 RESID 11 (H): H 8.500 8.500 8.539 -0.039 RESID 12 (E): N 121.398 121.398 120.735 0.663 RESID 12 (E): HA 4.326 4.326 4.291 0.035 RESID 12 (E): C 176.808 176.808 176.721 0.087 RESID 12 (E): CA 56.517 56.517 56.264 0.253 RESID 12 (E): CB 28.289 28.289 29.302 -1.013 RESID 12 (E): H 8.456 8.456 7.785 0.670 RESID 13 (A): N 124.231 124.231 127.730 -3.499 RESID 13 (A): HA 4.309 4.309 3.919 0.390 RESID 13 (A): C 178.197 178.197 177.878 0.319 RESID 13 (A): CA 53.511 53.511 54.338 -0.827 RESID 13 (A): CB 17.174 17.174 17.692 -0.518 RESID 13 (A): H 8.444 8.444 9.021 -0.577 RESID 14 (K): N 120.159 120.159 117.859 2.300 RESID 14 (K): HA 4.257 4.257 4.248 0.009 RESID 14 (K): C 176.757 176.757 177.052 -0.295 RESID 14 (K): CA 56.461 56.461 57.437 -0.976 RESID 14 (K): CB 31.191 31.191 32.204 -1.013 RESID 14 (K): H 8.136 8.136 7.501 0.635 RESID 15 (F): N 118.588 118.588 117.829 0.759 RESID 15 (F): HA 4.527 4.527 4.438 0.089 RESID 15 (F): C 175.635 175.635 174.929 0.706 RESID 15 (F): CA 57.992 57.992 57.527 0.465 RESID 15 (F): CB 37.908 37.908 38.827 -0.919 RESID 15 (F): H 7.998 7.998 8.352 -0.354 RESID 16 (A): N 122.847 122.847 120.885 1.962 RESID 16 (A): HA 4.317 4.317 4.548 -0.231 RESID 16 (A): C 177.641 177.641 177.390 0.251 RESID 16 (A): CA 52.317 52.317 51.199 1.118 RESID 16 (A): CB 17.378 17.378 20.446 -3.068 RESID 16 (A): H 8.172 8.172 7.321 0.851 RESID 17 (H): N 115.904 115.904 116.623 -0.719 RESID 17 (H): HA 4.839 4.839 4.272 0.567 RESID 17 (H): CA 54.594 54.594 58.598 -4.004 RESID 17 (H): CB 27.532 27.532 29.080 -1.548 RESID 17 (H): H 8.218 8.218 8.734 -0.516 RESID 18 (D): N 121.432 121.432 119.361 2.071 RESID 18 (D): HA 4.758 4.758 4.844 -0.086 RESID 18 (D): CA 53.004 53.004 53.669 -0.665 RESID 18 (D): CB 39.571 39.571 42.062 -2.491 RESID 18 (D): H 8.103 8.103 8.172 -0.069 RESID 19 (A): N 126.628 126.628 120.966 5.662 RESID 19 (A): HA 4.303 4.303 4.502 -0.199 RESID 19 (A): CA 53.177 53.177 53.368 -0.191 RESID 19 (A): CB 17.231 17.231 19.679 -2.448 RESID 19 (A): H 8.588 8.588 8.270 0.318 RESID 20 (E): N 119.826 119.826 120.767 -0.941 RESID 20 (E): HA 4.314 4.314 4.127 0.187 RESID 20 (E): CA 57.403 57.403 59.817 -2.414 RESID 20 (E): CB 27.780 27.780 29.192 -1.412 RESID 20 (E): H 8.391 8.391 8.657 -0.266 RESID 21 (L): N 122.268 122.268 117.355 4.913 RESID 21 (L): HA 4.179 4.179 4.338 -0.159 RESID 21 (L): CA 56.531 56.531 57.372 -0.841 RESID 21 (L): CB 40.255 40.255 41.164 -0.909 RESID 21 (L): H 8.134 8.134 8.337 -0.203 RESID 22 (N): N 118.005 118.005 118.170 -0.165 RESID 22 (N): HA 4.665 4.665 4.115 0.550 RESID 22 (N): CA 55.493 55.493 55.314 0.179 RESID 22 (N): CB 37.084 37.084 38.203 -1.119 RESID 22 (N): H 8.456 8.456 7.695 0.761 RESID 23 (F): N 121.379 121.379 121.987 -0.608 RESID 23 (F): HA 4.509 4.509 4.116 0.393 RESID 23 (F): CA 59.496 59.496 60.210 -0.714 RESID 23 (F): CB 37.380 37.380 38.869 -1.489 RESID 23 (F): H 8.453 8.453 8.957 -0.504 RESID 24 (K): N 120.674 120.674 119.059 1.615 RESID 24 (K): HA 4.191 4.191 4.009 0.182 RESID 24 (K): C 179.309 179.309 178.269 1.040 RESID 24 (K): CA 58.132 58.132 59.384 -1.252 RESID 24 (K): CB 31.828 31.828 32.253 -0.425 RESID 24 (K): H 8.504 8.504 7.632 0.872 RESID 25 (A): N 123.584 123.584 120.398 3.186 RESID 25 (A): HA 4.146 4.146 4.157 -0.011 RESID 25 (A): C 178.243 178.243 179.153 -0.910 RESID 25 (A): CA 53.760 53.760 54.031 -0.271 RESID 25 (A): CB 16.827 16.827 18.241 -1.414 RESID 25 (A): H 8.841 8.841 7.211 1.630 RESID 26 (E): N 122.239 122.239 119.304 2.935 RESID 26 (E): HA 4.083 4.083 4.061 0.022 RESID 26 (E): C 177.265 177.265 177.282 -0.017 RESID 26 (E): CA 57.850 57.850 58.630 -0.780 RESID 26 (E): CB 28.891 28.891 30.080 -1.189 RESID 26 (E): H 8.482 8.482 8.161 0.321 RESID 27 (A): N 122.124 122.124 121.021 1.103 RESID 27 (A): HA 4.352 4.352 4.628 -0.276 RESID 27 (A): C 180.552 180.552 176.500 4.052 RESID 27 (A): CA 53.519 53.519 51.471 2.048 RESID 27 (A): CB 16.410 16.410 18.076 -1.666 RESID 27 (A): H 8.043 8.043 7.701 0.342 RESID 28 (R): N 120.375 120.375 118.602 1.773 RESID 28 (R): HA 4.441 4.441 4.496 -0.055 RESID 28 (R): C 176.309 176.309 176.805 -0.496 RESID 28 (R): CA 55.369 55.369 56.001 -0.632 RESID 28 (R): CB 28.480 28.480 30.643 -2.163 RESID 28 (R): H 8.101 8.101 7.669 0.432 RESID 29 (R): N 122.734 122.734 120.676 2.058 RESID 29 (R): HA 3.743 3.743 4.011 -0.268 RESID 29 (R): CA 58.672 58.672 58.404 0.269 RESID 29 (R): CB 29.051 29.051 29.218 -0.167 RESID 29 (R): H 8.901 8.901 7.705 1.196 RESID 30 (N): N 119.961 119.961 115.087 4.874 RESID 30 (N): HA 4.634 4.634 4.831 -0.197 RESID 30 (N): C 175.888 175.888 177.125 -1.237 RESID 30 (N): CA 55.147 55.147 53.765 1.382 RESID 30 (N): CB 35.418 35.418 39.113 -3.695 RESID 30 (N): H 8.429 8.429 8.359 0.070 RESID 31 (R): N 123.400 123.400 120.920 2.480 RESID 31 (R): HA 4.282 4.282 4.095 0.187 RESID 31 (R): C 177.804 177.804 177.365 0.439 RESID 31 (R): CA 58.132 58.132 58.253 -0.121 RESID 31 (R): CB 27.636 27.636 29.375 -1.739 RESID 31 (R): H 8.052 8.052 7.683 0.369 RESID 32 (L): N 119.872 119.872 114.586 5.286 RESID 32 (L): HA 4.318 4.318 4.886 -0.568 RESID 32 (L): C 180.602 180.602 177.870 2.732 RESID 32 (L): CA 56.471 56.471 54.739 1.732 RESID 32 (L): CB 40.558 40.558 40.905 -0.347 RESID 32 (L): H 8.752 8.752 7.458 1.294 RESID 33 (L): N 124.468 124.468 120.964 3.504 RESID 33 (L): HA 4.301 4.301 4.348 -0.047 RESID 33 (L): C 177.992 177.992 178.376 -0.384 RESID 33 (L): CA 56.482 56.482 57.026 -0.545 RESID 33 (L): CB 41.626 41.626 41.902 -0.276 RESID 33 (L): H 9.273 9.273 8.218 1.055 RESID 34 (G): N 109.045 109.045 105.660 3.385 RESID 34 (G): C 174.530 174.530 176.002 -1.472 RESID 34 (G): CA 45.447 45.447 47.144 -1.697 RESID 34 (G): H 8.907 8.907 8.336 0.571 RESID 35 (E): N 123.414 123.414 121.338 2.076 RESID 35 (E): HA 4.177 4.177 4.065 0.112 RESID 35 (E): C 178.866 178.866 178.835 0.031 RESID 35 (E): CA 59.564 59.564 58.595 0.969 RESID 35 (E): CB 27.692 27.692 29.410 -1.718 RESID 35 (E): H 8.935 8.935 7.997 0.938 RESID 36 (W): N 124.774 124.774 121.990 2.784 RESID 36 (W): HA 4.604 4.604 4.399 0.205 RESID 36 (W): C 177.618 177.618 177.587 0.031 RESID 36 (W): CA 58.867 58.867 60.047 -1.180 RESID 36 (W): CB 26.021 26.021 29.564 -3.543 RESID 36 (W): H 8.531 8.531 7.303 1.228 RESID 37 (A): N 123.777 123.777 120.604 3.173 RESID 37 (A): HA 3.403 3.403 3.188 0.215 RESID 37 (A): C 177.427 177.427 179.386 -1.959 RESID 37 (A): CA 53.148 53.148 54.186 -1.038 RESID 37 (A): CB 18.440 18.440 17.641 0.799 RESID 37 (A): H 9.141 9.141 7.753 1.388 RESID 38 (A): N 119.259 119.259 121.657 -2.398 RESID 38 (A): HA 3.523 3.523 3.627 -0.104 RESID 38 (A): C 178.670 178.670 179.272 -0.602 RESID 38 (A): CA 53.882 53.882 55.373 -1.491 RESID 38 (A): CB 17.083 17.083 18.115 -1.032 RESID 38 (A): H 8.788 8.788 8.455 0.333 RESID 39 (G): N 104.011 104.011 107.070 -3.059 RESID 39 (G): C 177.232 177.232 176.847 0.385 RESID 39 (G): CA 45.519 45.519 47.029 -1.510 RESID 39 (G): H 7.756 7.756 7.793 -0.037 RESID 40 (L): N 125.340 125.340 122.354 2.986 RESID 40 (L): HA 4.111 4.111 3.887 0.224 RESID 40 (L): C 178.203 178.203 178.202 0.001 RESID 40 (L): CA 56.123 56.123 57.410 -1.287 RESID 40 (L): CB 40.764 40.764 41.680 -0.916 RESID 40 (L): H 7.511 7.511 7.235 0.276 RESID 41 (L): N 117.234 117.234 113.089 4.145 RESID 41 (L): HA 4.139 4.139 4.065 0.074 RESID 41 (L): C 176.119 176.119 177.561 -1.442 RESID 41 (L): CA 53.213 53.213 54.597 -1.384 RESID 41 (L): CB 41.092 41.092 41.869 -0.777 RESID 41 (L): H 7.692 7.692 7.701 -0.009 RESID 42 (G): N 109.595 109.595 106.511 3.084 RESID 42 (G): C 173.775 173.775 174.363 -0.588 RESID 42 (G): CA 44.409 44.409 45.473 -1.064 RESID 42 (G): H 7.896 7.896 7.922 -0.026 RESID 43 (K): N 119.965 119.965 121.556 -1.591 RESID 43 (K): HA 4.737 4.737 4.131 0.606 RESID 43 (K): C 175.246 175.246 175.434 -0.188 RESID 43 (K): CA 54.189 54.189 57.228 -3.039 RESID 43 (K): CB 33.208 33.208 32.509 0.699 RESID 43 (K): H 8.104 8.104 7.951 0.153 RESID 44 (T): N 114.199 114.199 112.161 2.038 RESID 44 (T): HA 4.773 4.773 4.478 0.295 RESID 44 (T): C 174.392 174.392 175.491 -1.099 RESID 44 (T): CA 58.348 58.348 59.910 -1.562 RESID 44 (T): CB 70.921 70.921 72.305 -1.384 RESID 44 (T): H 8.958 8.958 7.937 1.021 RESID 45 (G): N 109.657 109.657 110.468 -0.811 RESID 45 (G): C 175.330 175.330 175.138 0.192 RESID 45 (G): CA 45.315 45.315 46.648 -1.333 RESID 45 (G): H 8.885 8.885 8.652 0.233 RESID 46 (D): N 128.403 128.403 123.654 4.749 RESID 46 (D): HA 4.561 4.561 4.442 0.119 RESID 46 (D): C 177.343 177.343 177.757 -0.414 RESID 46 (D): CA 55.829 55.829 56.364 -0.535 RESID 46 (D): CB 39.039 39.039 40.735 -1.696 RESID 46 (D): H 9.318 9.318 8.575 0.743 RESID 47 (D): N 121.367 121.367 119.393 1.974 RESID 47 (D): HA 4.668 4.668 4.471 0.197 RESID 47 (D): CA 55.545 55.545 57.357 -1.812 RESID 47 (D): CB 39.415 39.415 40.908 -1.493 RESID 47 (D): H 8.521 8.521 7.917 0.604 RESID 48 (A): N 123.210 123.210 122.656 0.554 RESID 48 (A): HA 3.940 3.940 4.015 -0.075 RESID 48 (A): CA 53.331 53.331 55.089 -1.758 RESID 48 (A): CB 16.036 16.036 18.715 -2.679 RESID 48 (A): H 7.262 7.262 7.477 -0.215 RESID 49 (R): N 120.088 120.088 119.752 0.336 RESID 49 (R): HA 4.126 4.126 3.957 0.169 RESID 49 (R): CA 57.876 57.876 59.706 -1.830 RESID 49 (R): CB 28.774 28.774 30.311 -1.537 RESID 49 (R): H 7.805 7.805 8.487 -0.682 RESID 50 (A): N 121.061 121.061 120.416 0.645 RESID 50 (A): HA 4.218 4.218 4.149 0.069 RESID 50 (A): CA 53.399 53.399 54.737 -1.338 RESID 50 (A): CB 16.672 16.672 18.209 -1.537 RESID 50 (A): H 8.387 8.387 8.192 0.195 RESID 51 (Y): N 119.264 119.264 119.986 -0.722 RESID 51 (Y): HA 4.231 4.231 4.036 0.195 RESID 51 (Y): C 178.335 178.335 177.000 1.335 RESID 51 (Y): CA 60.493 60.493 60.857 -0.364 RESID 51 (Y): CB 37.094 37.094 38.599 -1.505 RESID 51 (Y): H 8.095 8.095 7.748 0.347 RESID 52 (A): N 124.002 124.002 121.377 2.625 RESID 52 (A): HA 3.899 3.899 3.915 -0.016 RESID 52 (A): C 178.352 178.352 179.260 -0.908 RESID 52 (A): CA 54.394 54.394 54.767 -0.373 RESID 52 (A): CB 16.369 16.369 18.647 -2.278 RESID 52 (A): H 8.651 8.651 8.115 0.536 RESID 53 (L): N 116.593 116.593 115.359 1.234 RESID 53 (L): HA 4.301 4.301 4.029 0.272 RESID 53 (L): C 177.452 177.452 177.893 -0.441 RESID 53 (L): CA 55.412 55.412 56.942 -1.530 RESID 53 (L): CB 40.510 40.510 41.992 -1.482 RESID 53 (L): H 7.664 7.664 8.386 -0.722 RESID 54 (T): N 110.998 110.998 110.219 0.779 RESID 54 (T): HA 4.401 4.401 4.367 0.034 RESID 54 (T): CA 61.997 61.997 61.983 0.014 RESID 54 (T): CB 67.988 67.988 71.085 -3.097 RESID 54 (T): H 7.962 7.962 7.461 0.501 RESID 55 (V): N 123.907 123.907 122.205 1.702 RESID 55 (V): HA 3.869 3.869 3.532 0.337 RESID 55 (V): CA 62.373 62.373 63.562 -1.189 RESID 55 (V): CB 29.037 29.037 30.858 -1.821 RESID 55 (V): H 7.217 7.217 7.845 -0.628 RESID 56 (V): N 119.176 119.176 115.727 3.449 RESID 56 (V): HA 4.300 4.300 4.430 -0.130 RESID 56 (V): CA 55.363 55.363 61.731 -6.368 RESID 56 (V): CB 32.466 32.466 32.178 0.288 RESID 56 (V): H 7.474 7.474 7.371 0.103 RESID 57 (T): N 114.951 114.951 120.034 -5.083 RESID 57 (T): HA 4.509 4.509 4.551 -0.042 RESID 57 (T): CA 60.698 60.698 60.401 0.297 RESID 57 (T): CB 68.177 68.177 69.467 -1.290 RESID 57 (T): H 7.992 7.992 8.613 -0.621 RESID 58 (S): N 119.820 119.820 118.991 0.829 RESID 58 (S): HA 4.554 4.554 4.836 -0.282 RESID 58 (S): CA 57.409 57.409 57.660 -0.251 RESID 58 (S): CB 62.399 62.399 62.822 -0.423 RESID 58 (S): H 8.473 8.473 8.593 -0.120 RESID 59 (D): N 122.199 122.199 123.137 -0.938 RESID 59 (D): HA 4.762 4.762 4.477 0.285 RESID 59 (D): C 175.459 175.459 175.914 -0.455 RESID 59 (D): CA 52.469 52.469 54.467 -1.998 RESID 59 (D): CB 39.455 39.455 40.198 -0.743 RESID 59 (D): H 8.285 8.285 8.070 0.215 RESID 60 (F): HA 4.182 4.182 4.055 0.127 RESID 60 (F): CA 59.253 59.253 59.024 0.229 RESID 60 (F): CB 35.163 35.163 36.982 -1.819 RESID 63 (P): HA 4.606 4.606 4.436 0.170 RESID 63 (P): CA 55.716 55.716 63.365 -7.649 RESID 63 (P): CB 30.732 30.732 30.099 0.633 RESID 64 (G): N 110.382 110.382 109.706 0.676 RESID 64 (G): CA 44.280 44.280 45.792 -1.512 RESID 64 (G): H 8.706 8.706 8.354 0.352 RESID 65 (D): N 121.977 121.977 121.017 0.960 RESID 65 (D): HA 4.663 4.663 4.879 -0.216 RESID 65 (D): CA 55.765 55.765 53.547 2.218 RESID 65 (D): CB 39.579 39.579 41.669 -2.090 RESID 65 (D): H 8.661 8.661 7.918 0.743 RESID 66 (E): N 120.065 120.065 119.837 0.228 RESID 66 (E): HA 4.437 4.437 3.705 0.732 RESID 66 (E): CA 57.520 57.520 57.771 -0.251 RESID 66 (E): CB 27.598 27.598 29.449 -1.851 RESID 66 (E): H 8.643 8.643 8.622 0.021 RESID 67 (D): N 120.033 120.033 120.121 -0.088 RESID 67 (D): HA 4.609 4.609 4.429 0.180 RESID 67 (D): CA 55.601 55.601 56.606 -1.006 RESID 67 (D): CB 39.106 39.106 40.190 -1.084 RESID 67 (D): H 8.272 8.272 8.284 -0.012 RESID 68 (V): N 123.206 123.206 118.925 4.281 RESID 68 (V): HA 3.817 3.817 3.632 0.185 RESID 68 (V): CA 65.715 65.715 66.751 -1.036 RESID 68 (V): CB 30.705 30.705 31.308 -0.603 RESID 68 (V): H 8.045 8.045 7.270 0.775 RESID 69 (F): N 120.600 120.600 120.713 -0.113 RESID 69 (F): HA 4.158 4.158 4.127 0.031 RESID 69 (F): CA 61.013 61.013 61.133 -0.120 RESID 69 (F): CB 37.455 37.455 38.807 -1.352 RESID 69 (F): H 8.488 8.488 7.915 0.573 RESID 70 (R): N 117.820 117.820 120.189 -2.369 RESID 70 (R): HA 3.755 3.755 3.710 0.045 RESID 70 (R): C 178.813 178.813 178.219 0.594 RESID 70 (R): CA 58.184 58.184 59.253 -1.069 RESID 70 (R): CB 28.899 28.899 29.759 -0.860 RESID 70 (R): H 8.611 8.611 7.871 0.740 RESID 71 (K): N 121.726 121.726 119.348 2.378 RESID 71 (K): HA 4.253 4.253 4.025 0.228 RESID 71 (K): C 177.020 177.020 179.063 -2.043 RESID 71 (K): CA 58.490 58.490 59.179 -0.689 RESID 71 (K): CB 31.216 31.216 31.836 -0.620 RESID 71 (K): H 7.686 7.686 8.039 -0.353 RESID 72 (L): N 119.355 119.355 120.306 -0.951 RESID 72 (L): HA 4.051 4.051 3.847 0.204 RESID 72 (L): C 177.378 177.378 178.917 -1.539 RESID 72 (L): CA 56.317 56.317 58.450 -2.133 RESID 72 (L): CB 41.148 41.148 41.849 -0.701 RESID 72 (L): H 8.215 8.215 8.246 -0.031 RESID 73 (A): N 121.106 121.106 120.545 0.561 RESID 73 (A): HA 3.767 3.767 3.824 -0.057 RESID 73 (A): C 179.644 179.644 178.821 0.823 RESID 73 (A): CA 53.263 53.263 54.658 -1.395 RESID 73 (A): CB 15.930 15.930 18.012 -2.082 RESID 73 (A): H 9.143 9.143 8.105 1.038 RESID 74 (A): N 119.383 119.383 118.649 0.734 RESID 74 (A): HA 4.384 4.384 3.971 0.413 RESID 74 (A): C 179.752 179.752 179.210 0.542 RESID 74 (A): CA 53.524 53.524 54.323 -0.799 RESID 74 (A): CB 17.094 17.094 18.319 -1.225 RESID 74 (A): H 7.403 7.403 7.600 -0.197 RESID 75 (D): N 120.226 120.226 118.683 1.543 RESID 75 (D): HA 4.523 4.523 4.561 -0.038 RESID 75 (D): C 177.704 177.704 177.168 0.536 RESID 75 (D): CA 55.312 55.312 56.630 -1.319 RESID 75 (D): CB 38.326 38.326 42.296 -3.970 RESID 75 (D): H 8.536 8.536 7.825 0.711 RESID 76 (L): N 115.468 115.468 119.248 -3.780 RESID 76 (L): HA 4.392 4.392 4.285 0.107 RESID 76 (L): C 174.790 174.790 175.473 -0.683 RESID 76 (L): CA 52.624 52.624 53.481 -0.857 RESID 76 (L): CB 39.594 39.594 40.572 -0.977 RESID 76 (L): H 8.612 8.612 8.096 0.516 RESID 77 (E): N 124.725 124.725 122.116 2.609 RESID 77 (E): HA 4.343 4.343 4.044 0.299 RESID 77 (E): C 176.953 176.953 177.397 -0.444 RESID 77 (E): CA 57.345 57.345 57.561 -0.216 RESID 77 (E): CB 27.555 27.555 28.803 -1.248 RESID 77 (E): H 7.158 7.158 7.216 -0.058 RESID 78 (G): N 118.105 118.105 114.084 4.021 RESID 78 (G): C 173.075 173.075 174.760 -1.685 RESID 78 (G): CA 44.269 44.269 45.692 -1.423 RESID 78 (G): H 9.392 9.392 8.561 0.831 RESID 79 (K): N 120.237 120.237 118.570 1.667 RESID 79 (K): HA 4.663 4.663 4.559 0.104 RESID 79 (K): C 175.050 175.050 174.727 0.323 RESID 79 (K): CA 54.683 54.683 55.773 -1.090 RESID 79 (K): CB 33.435 33.435 34.225 -0.790 RESID 79 (K): H 8.809 8.809 8.334 0.475 RESID 80 (A): N 121.135 121.135 121.141 -0.006 RESID 80 (A): HA 4.893 4.893 4.733 0.160 RESID 80 (A): C 174.051 174.051 174.546 -0.495 RESID 80 (A): CA 50.289 50.289 51.618 -1.329 RESID 80 (A): CB 20.483 20.483 21.348 -0.865 RESID 80 (A): H 8.169 8.169 7.500 0.669 RESID 81 (D): N 121.569 121.569 118.950 2.619 RESID 81 (D): HA 4.898 4.898 5.016 -0.118 RESID 81 (D): CA 50.397 50.397 52.565 -2.168 RESID 81 (D): CB 40.401 40.401 43.031 -2.630 RESID 81 (D): H 8.330 8.330 8.391 -0.061 RESID 82 (E): N 119.843 119.843 119.715 0.128 RESID 82 (E): HA 4.185 4.185 4.533 -0.348 RESID 82 (E): C 177.350 177.350 177.735 -0.385 RESID 82 (E): CA 59.676 59.676 59.513 0.163 RESID 82 (E): CB 27.893 27.893 30.067 -2.174 RESID 82 (E): H 8.923 8.923 8.780 0.143 RESID 83 (E): N 119.348 119.348 116.587 2.761 RESID 83 (E): HA 4.177 4.177 4.430 -0.253 RESID 83 (E): C 178.794 178.794 178.008 0.786 RESID 83 (E): CA 59.082 59.082 58.127 0.955 RESID 83 (E): CB 28.879 28.879 29.709 -0.830 RESID 83 (E): H 8.832 8.832 8.520 0.312 RESID 84 (T): N 119.892 119.892 117.389 2.503 RESID 84 (T): HA 4.140 4.140 4.088 0.052 RESID 84 (T): C 176.165 176.165 176.568 -0.403 RESID 84 (T): CA 65.721 65.721 66.518 -0.797 RESID 84 (T): CB 66.751 66.751 68.716 -1.966 RESID 84 (T): H 8.576 8.576 8.063 0.513 RESID 85 (I): N 123.655 123.655 119.645 4.010 RESID 85 (I): HA 3.819 3.819 3.851 -0.032 RESID 85 (I): C 174.809 174.809 177.135 -2.326 RESID 85 (I): CA 64.891 64.891 65.627 -0.736 RESID 85 (I): CB 37.797 37.797 38.099 -0.302 RESID 85 (I): H 8.572 8.572 7.682 0.890 RESID 86 (R): N 119.670 119.670 120.457 -0.787 RESID 86 (R): HA 4.186 4.186 4.139 0.047 RESID 86 (R): CA 58.766 58.766 58.932 -0.166 RESID 86 (R): CB 28.165 28.165 28.810 -0.645 RESID 86 (R): H 9.092 9.092 8.359 0.733 RESID 87 (A): N 121.431 121.431 121.323 0.108 RESID 87 (A): HA 4.307 4.307 4.110 0.197 RESID 87 (A): CA 53.558 53.558 54.475 -0.917 RESID 87 (A): CB 16.382 16.382 18.264 -1.882 RESID 87 (A): H 8.242 8.242 8.147 0.095 RESID 88 (K): N 122.742 122.742 119.578 3.164 RESID 88 (K): HA 4.011 4.011 3.908 0.103 RESID 88 (K): CA 55.172 55.172 58.907 -3.735 RESID 88 (K): CB 29.078 29.078 31.891 -2.813 RESID 88 (K): H 8.182 8.182 7.667 0.515 RESID 89 (M): N 118.686 118.686 116.451 2.235 RESID 89 (M): HA 3.854 3.854 4.236 -0.382 RESID 89 (M): CA 59.175 59.175 58.432 0.743 RESID 89 (M): CB 31.697 31.697 31.785 -0.088 RESID 89 (M): H 8.504 8.504 7.430 1.074 RESID 90 (V): N 120.987 120.987 120.582 0.405 RESID 90 (V): HA 3.853 3.853 3.691 0.162 RESID 90 (V): C 178.017 178.017 178.098 -0.081 RESID 90 (V): CA 64.868 64.868 66.226 -1.358 RESID 90 (V): CB 31.054 31.054 31.136 -0.082 RESID 90 (V): H 7.573 7.573 7.715 -0.142 RESID 91 (E): N 124.236 124.236 120.114 4.122 RESID 91 (E): HA 3.802 3.802 4.078 -0.276 RESID 91 (E): C 177.612 177.612 178.253 -0.641 RESID 91 (E): CA 58.414 58.414 58.963 -0.549 RESID 91 (E): CB 30.606 30.606 29.686 0.919 RESID 91 (E): H 8.494 8.494 8.307 0.187 RESID 92 (L): N 114.818 114.818 118.654 -3.836 RESID 92 (L): HA 4.336 4.336 4.401 -0.065 RESID 92 (L): C 177.928 177.928 177.907 0.021 RESID 92 (L): CA 56.351 56.351 54.728 1.623 RESID 92 (L): CB 39.780 39.780 41.134 -1.354 RESID 92 (L): H 8.833 8.833 7.352 1.481 RESID 93 (R): N 123.398 123.398 120.724 2.674 RESID 93 (R): HA 3.997 3.997 3.835 0.162 RESID 93 (R): C 176.350 176.350 178.213 -1.863 RESID 93 (R): CA 58.848 58.848 59.987 -1.139 RESID 93 (R): CB 28.592 28.592 29.656 -1.064 RESID 93 (R): H 7.746 7.746 7.462 0.284 RESID 94 (A): N 122.480 122.480 120.604 1.876 RESID 94 (A): HA 4.261 4.261 4.059 0.202 RESID 94 (A): C 179.805 179.805 179.437 0.368 RESID 94 (A): CA 54.529 54.529 55.016 -0.487 RESID 94 (A): CB 16.423 16.423 17.949 -1.526 RESID 94 (A): H 7.322 7.322 8.175 -0.853 RESID 95 (T): N 116.936 116.936 115.693 1.243 RESID 95 (T): HA 4.045 4.045 3.810 0.235 RESID 95 (T): C 175.007 175.007 176.640 -1.633 RESID 95 (T): CA 64.868 64.868 66.878 -2.010 RESID 95 (T): CB 67.633 67.633 68.387 -0.754 RESID 95 (T): H 8.275 8.275 8.073 0.202 RESID 96 (A): N 123.969 123.969 122.956 1.013 RESID 96 (A): HA 3.904 3.904 3.994 -0.090 RESID 96 (A): C 178.184 178.184 178.968 -0.784 RESID 96 (A): CA 54.098 54.098 55.124 -1.026 RESID 96 (A): CB 18.118 18.118 18.396 -0.278 RESID 96 (A): H 8.688 8.688 8.547 0.141 RESID 97 (R): N 117.393 117.393 119.350 -1.957 RESID 97 (R): HA 3.857 3.857 4.078 -0.221 RESID 97 (R): C 176.770 176.770 178.434 -1.664 RESID 97 (R): CA 58.669 58.669 59.512 -0.843 RESID 97 (R): CB 28.932 28.932 30.150 -1.218 RESID 97 (R): H 8.073 8.073 7.785 0.288 RESID 98 (E): N 118.029 118.029 119.006 -0.977 RESID 98 (E): HA 4.180 4.180 4.001 0.179 RESID 98 (E): C 178.865 178.865 179.101 -0.236 RESID 98 (E): CA 57.867 57.867 59.140 -1.273 RESID 98 (E): CB 27.704 27.704 29.392 -1.688 RESID 98 (E): H 7.896 7.896 7.758 0.138 RESID 99 (Q): N 119.735 119.735 118.541 1.194 RESID 99 (Q): HA 4.185 4.185 4.020 0.165 RESID 99 (Q): C 178.146 178.146 178.888 -0.742 RESID 99 (Q): CA 57.748 57.748 59.071 -1.323 RESID 99 (Q): CB 27.529 27.529 28.544 -1.015 RESID 99 (Q): H 8.320 8.320 8.288 0.032 RESID 100 (I): N 119.676 119.676 119.235 0.441 RESID 100 (I): HA 3.993 3.993 3.910 0.083 RESID 100 (I): C 178.315 178.315 178.938 -0.623 RESID 100 (I): CA 60.935 60.935 64.039 -3.104 RESID 100 (I): CB 34.935 34.935 37.374 -2.439 RESID 100 (I): H 8.398 8.398 7.597 0.801 RESID 101 (I): N 120.600 120.600 117.059 3.541 RESID 101 (I): HA 4.027 4.027 3.869 0.158 RESID 101 (I): C 177.006 177.006 177.049 -0.043 RESID 101 (I): CA 62.382 62.382 64.102 -1.720 RESID 101 (I): CB 36.195 36.195 37.381 -1.186 RESID 101 (I): H 8.350 8.350 7.468 0.882 RESID 102 (S): N 116.172 116.172 112.567 3.605 RESID 102 (S): HA 4.589 4.589 4.626 -0.037 RESID 102 (S): C 173.845 173.845 174.587 -0.742 RESID 102 (S): CA 58.735 58.735 57.485 1.250 RESID 102 (S): CB 62.254 62.254 63.374 -1.120 RESID 102 (S): H 7.896 7.896 7.655 0.241 RESID 103 (E): N 122.642 122.642 120.458 2.184 RESID 103 (E): HA 4.473 4.473 4.456 0.017 RESID 103 (E): C 175.095 175.095 175.956 -0.861 RESID 103 (E): CA 55.006 55.006 55.808 -0.802 RESID 103 (E): CB 28.770 28.770 30.703 -1.933 RESID 103 (E): H 7.780 7.780 7.731 0.049 N HA C CA CB H RESID 7 (R): 2.780 -0.135 0.581 0.868 -2.077 0.157 RESID 8 (E): 0.197 -0.068 -0.370 0.923 -2.321 -0.249 RESID 9 (R): 3.541 -0.106 2.199 0.260 -2.171 0.240 RESID 10 (A): 1.447 0.417 -0.135 0.177 -0.719 0.141 RESID 11 (H): 2.171 0.407 0.462 -0.411 -1.258 -0.039 RESID 12 (E): 0.663 0.035 0.087 0.253 -1.013 0.670 RESID 13 (A): -3.499 0.390 0.319 -0.827 -0.518 -0.577 RESID 14 (K): 2.300 0.009 -0.295 -0.976 -1.013 0.635 RESID 15 (F): 0.759 0.089 0.706 0.465 -0.919 -0.354 RESID 16 (A): 1.962 -0.231 0.251 1.118 -3.068 0.851 RESID 17 (H): -0.719 0.567 ----- -4.004 -1.548 -0.516 RESID 18 (D): 2.071 -0.086 ----- -0.665 -2.491 -0.069 RESID 19 (A): 5.662 -0.199 ----- -0.191 -2.448 0.318 RESID 20 (E): -0.941 0.187 ----- -2.414 -1.412 -0.266 RESID 21 (L): 4.913 -0.159 ----- -0.841 -0.909 -0.203 RESID 22 (N): -0.165 0.550 ----- 0.179 -1.119 0.761 RESID 23 (F): -0.608 0.393 ----- -0.714 -1.489 -0.504 RESID 24 (K): 1.615 0.182 1.040 -1.252 -0.425 0.872 RESID 25 (A): 3.186 -0.011 -0.910 -0.271 -1.414 1.630 RESID 26 (E): 2.935 0.022 -0.017 -0.780 -1.189 0.321 RESID 27 (A): 1.103 -0.276 4.052 2.048 -1.666 0.342 RESID 28 (R): 1.773 -0.055 -0.496 -0.632 -2.163 0.432 RESID 29 (R): 2.058 -0.268 ----- 0.269 -0.167 1.196 RESID 30 (N): 4.874 -0.197 -1.237 1.382 -3.695 0.070 RESID 31 (R): 2.480 0.187 0.439 -0.121 -1.739 0.369 RESID 32 (L): 5.286 -0.568 2.732 1.732 -0.347 1.294 RESID 33 (L): 3.504 -0.047 -0.384 -0.545 -0.276 1.055 RESID 34 (G): 3.385 ----- -1.472 -1.697 ----- 0.571 RESID 35 (E): 2.076 0.112 0.031 0.969 -1.718 0.938 RESID 36 (W): 2.784 0.205 0.031 -1.180 -3.543 1.228 RESID 37 (A): 3.173 0.215 -1.959 -1.038 0.799 1.388 RESID 38 (A): -2.398 -0.104 -0.602 -1.491 -1.032 0.333 RESID 39 (G): -3.059 ----- 0.385 -1.510 ----- -0.037 RESID 40 (L): 2.986 0.224 0.001 -1.287 -0.916 0.276 RESID 41 (L): 4.145 0.074 -1.442 -1.384 -0.777 -0.009 RESID 42 (G): 3.084 ----- -0.588 -1.064 ----- -0.026 RESID 43 (K): -1.591 0.606 -0.188 -3.039 0.699 0.153 RESID 44 (T): 2.038 0.295 -1.099 -1.562 -1.384 1.021 RESID 45 (G): -0.811 ----- 0.192 -1.333 ----- 0.233 RESID 46 (D): 4.749 0.119 -0.414 -0.535 -1.696 0.743 RESID 47 (D): 1.974 0.197 ----- -1.812 -1.493 0.604 RESID 48 (A): 0.554 -0.075 ----- -1.758 -2.679 -0.215 RESID 49 (R): 0.336 0.169 ----- -1.830 -1.537 -0.682 RESID 50 (A): 0.645 0.069 ----- -1.338 -1.537 0.195 RESID 51 (Y): -0.722 0.195 1.335 -0.364 -1.505 0.347 RESID 52 (A): 2.625 -0.016 -0.908 -0.373 -2.278 0.536 RESID 53 (L): 1.234 0.272 -0.441 -1.530 -1.482 -0.722 RESID 54 (T): 0.779 0.034 ----- 0.014 -3.097 0.501 RESID 55 (V): 1.702 0.337 ----- -1.189 -1.821 -0.628 RESID 56 (V): 3.449 -0.130 ----- -6.368 0.288 0.103 RESID 57 (T): -5.083 -0.042 ----- 0.297 -1.290 -0.621 RESID 58 (S): 0.829 -0.282 ----- -0.251 -0.423 -0.120 RESID 59 (D): -0.938 0.285 -0.455 -1.998 -0.743 0.215 RESID 60 (F): ----- 0.127 ----- 0.229 -1.819 ----- RESID 63 (P): ----- 0.170 ----- -7.649 0.633 ----- RESID 64 (G): 0.676 ----- ----- -1.512 ----- 0.352 RESID 65 (D): 0.960 -0.216 ----- 2.218 -2.090 0.743 RESID 66 (E): 0.228 0.732 ----- -0.251 -1.851 0.021 RESID 67 (D): -0.088 0.180 ----- -1.006 -1.084 -0.012 RESID 68 (V): 4.281 0.185 ----- -1.036 -0.603 0.775 RESID 69 (F): -0.113 0.031 ----- -0.120 -1.352 0.573 RESID 70 (R): -2.369 0.045 0.594 -1.069 -0.860 0.740 RESID 71 (K): 2.378 0.228 -2.043 -0.689 -0.620 -0.353 RESID 72 (L): -0.951 0.204 -1.539 -2.133 -0.701 -0.031 RESID 73 (A): 0.561 -0.057 0.823 -1.395 -2.082 1.038 RESID 74 (A): 0.734 0.413 0.542 -0.799 -1.225 -0.197 RESID 75 (D): 1.543 -0.038 0.536 -1.319 -3.970 0.711 RESID 76 (L): -3.780 0.107 -0.683 -0.857 -0.977 0.516 RESID 77 (E): 2.609 0.299 -0.444 -0.216 -1.248 -0.058 RESID 78 (G): 4.021 ----- -1.685 -1.423 ----- 0.831 RESID 79 (K): 1.667 0.104 0.323 -1.090 -0.790 0.475 RESID 80 (A): -0.006 0.160 -0.495 -1.329 -0.865 0.669 RESID 81 (D): 2.619 -0.118 ----- -2.168 -2.630 -0.061 RESID 82 (E): 0.128 -0.348 -0.385 0.163 -2.174 0.143 RESID 83 (E): 2.761 -0.253 0.786 0.955 -0.830 0.312 RESID 84 (T): 2.503 0.052 -0.403 -0.797 -1.966 0.513 RESID 85 (I): 4.010 -0.032 -2.326 -0.736 -0.302 0.890 RESID 86 (R): -0.787 0.047 ----- -0.166 -0.645 0.733 RESID 87 (A): 0.108 0.197 ----- -0.917 -1.882 0.095 RESID 88 (K): 3.164 0.103 ----- -3.735 -2.813 0.515 RESID 89 (M): 2.235 -0.382 ----- 0.743 -0.088 1.074 RESID 90 (V): 0.405 0.162 -0.081 -1.358 -0.082 -0.142 RESID 91 (E): 4.122 -0.276 -0.641 -0.549 0.919 0.187 RESID 92 (L): -3.836 -0.065 0.021 1.623 -1.354 1.481 RESID 93 (R): 2.674 0.162 -1.863 -1.139 -1.064 0.284 RESID 94 (A): 1.876 0.202 0.368 -0.487 -1.526 -0.853 RESID 95 (T): 1.243 0.235 -1.633 -2.010 -0.754 0.202 RESID 96 (A): 1.013 -0.090 -0.784 -1.026 -0.278 0.141 RESID 97 (R): -1.957 -0.221 -1.664 -0.843 -1.218 0.288 RESID 98 (E): -0.977 0.179 -0.236 -1.273 -1.688 0.138 RESID 99 (Q): 1.194 0.165 -0.742 -1.323 -1.015 0.032 RESID 100 (I): 0.441 0.083 -0.623 -3.104 -2.439 0.801 RESID 101 (I): 3.541 0.158 -0.043 -1.720 -1.186 0.882 RESID 102 (S): 3.605 -0.037 -0.742 1.250 -1.120 0.241 RESID 103 (E): 2.184 0.017 -0.861 -0.802 -1.933 0.049 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 94 Average Difference: -1.380 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 90 Average Difference: -0.070 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 65 Average Difference: 0.223 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.668 ppm Count: 96 Average Difference: 0.841 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 90 Average Difference: 1.341 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 94 Average Difference: -0.323 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 124.970 -2.422 RESID 4 (F): HA 4.680 4.680 4.734 -0.054 RESID 4 (F): CA 57.087 57.087 57.055 0.032 RESID 4 (F): CB 38.126 38.126 41.444 -3.318 RESID 4 (F): H 8.328 8.328 8.227 0.101 RESID 7 (R): N 121.962 121.962 119.895 2.067 RESID 7 (R): HA 4.265 4.265 4.367 -0.102 RESID 7 (R): C 176.683 176.683 176.694 -0.011 RESID 7 (R): CA 56.502 56.502 56.468 0.034 RESID 7 (R): CB 28.840 28.840 30.874 -2.034 RESID 7 (R): H 8.339 8.339 8.312 0.027 RESID 8 (E): N 121.095 121.095 123.082 -1.987 RESID 8 (E): HA 4.233 4.233 4.314 -0.081 RESID 8 (E): C 176.964 176.964 177.100 -0.136 RESID 8 (E): CA 57.517 57.517 57.842 -0.325 RESID 8 (E): CB 27.744 27.744 30.297 -2.553 RESID 8 (E): H 8.384 8.384 8.649 -0.265 RESID 9 (R): N 121.320 121.320 118.519 2.801 RESID 9 (R): HA 4.310 4.310 4.440 -0.130 RESID 9 (R): C 176.563 176.563 174.711 1.852 RESID 9 (R): CA 56.233 56.233 56.769 -0.536 RESID 9 (R): CB 28.977 28.977 31.805 -2.828 RESID 9 (R): H 8.291 8.291 8.326 -0.035 RESID 10 (A): N 123.900 123.900 121.843 2.057 RESID 10 (A): HA 4.333 4.333 4.582 -0.249 RESID 10 (A): C 178.129 178.129 177.426 0.703 RESID 10 (A): CA 52.348 52.348 52.219 0.129 RESID 10 (A): CB 17.396 17.396 19.014 -1.618 RESID 10 (A): H 8.225 8.225 8.109 0.116 RESID 11 (H): N 117.829 117.829 120.423 -2.594 RESID 11 (H): HA 4.740 4.740 4.629 0.111 RESID 11 (H): C 175.013 175.013 175.188 -0.175 RESID 11 (H): CA 55.041 55.041 55.447 -0.406 RESID 11 (H): CB 27.391 27.391 28.057 -0.666 RESID 11 (H): H 8.500 8.500 8.286 0.214 RESID 12 (E): N 121.398 121.398 121.442 -0.044 RESID 12 (E): HA 4.326 4.326 4.077 0.249 RESID 12 (E): C 176.808 176.808 178.010 -1.202 RESID 12 (E): CA 56.517 56.517 58.074 -1.557 RESID 12 (E): CB 28.289 28.289 29.194 -0.905 RESID 12 (E): H 8.456 8.456 7.893 0.563 RESID 13 (A): N 124.231 124.231 122.852 1.379 RESID 13 (A): HA 4.309 4.309 4.317 -0.008 RESID 13 (A): C 178.197 178.197 179.685 -1.488 RESID 13 (A): CA 53.511 53.511 53.785 -0.274 RESID 13 (A): CB 17.174 17.174 17.931 -0.757 RESID 13 (A): H 8.444 8.444 8.486 -0.042 RESID 14 (K): N 120.159 120.159 119.037 1.122 RESID 14 (K): HA 4.257 4.257 4.158 0.099 RESID 14 (K): C 176.757 176.757 178.172 -1.415 RESID 14 (K): CA 56.461 56.461 58.622 -2.161 RESID 14 (K): CB 31.191 31.191 31.747 -0.556 RESID 14 (K): H 8.136 8.136 8.476 -0.340 RESID 15 (F): N 118.588 118.588 116.964 1.624 RESID 15 (F): HA 4.527 4.527 4.285 0.242 RESID 15 (F): C 175.635 175.635 176.230 -0.595 RESID 15 (F): CA 57.992 57.992 60.215 -2.223 RESID 15 (F): CB 37.908 37.908 38.860 -0.952 RESID 15 (F): H 7.998 7.998 7.725 0.273 RESID 16 (A): N 122.847 122.847 118.126 4.721 RESID 16 (A): HA 4.317 4.317 4.585 -0.268 RESID 16 (A): C 177.641 177.641 175.883 1.758 RESID 16 (A): CA 52.317 52.317 51.995 0.322 RESID 16 (A): CB 17.378 17.378 19.361 -1.983 RESID 16 (A): H 8.172 8.172 7.980 0.192 RESID 17 (H): N 115.904 115.904 118.176 -2.272 RESID 17 (H): HA 4.839 4.839 4.725 0.114 RESID 17 (H): CA 54.594 54.594 57.155 -2.561 RESID 17 (H): CB 27.532 27.532 33.365 -5.833 RESID 17 (H): H 8.218 8.218 8.294 -0.076 RESID 18 (D): N 121.432 121.432 120.834 0.598 RESID 18 (D): HA 4.758 4.758 5.037 -0.279 RESID 18 (D): CA 53.004 53.004 53.298 -0.294 RESID 18 (D): CB 39.571 39.571 42.670 -3.099 RESID 18 (D): H 8.103 8.103 8.475 -0.372 RESID 19 (A): N 126.628 126.628 128.528 -1.900 RESID 19 (A): HA 4.303 4.303 3.965 0.338 RESID 19 (A): CA 53.177 53.177 55.341 -2.164 RESID 19 (A): CB 17.231 17.231 18.400 -1.169 RESID 19 (A): H 8.588 8.588 8.924 -0.336 RESID 20 (E): N 119.826 119.826 118.856 0.970 RESID 20 (E): HA 4.314 4.314 4.064 0.250 RESID 20 (E): CA 57.403 57.403 58.948 -1.545 RESID 20 (E): CB 27.780 27.780 28.713 -0.933 RESID 20 (E): H 8.391 8.391 8.892 -0.501 RESID 21 (L): N 122.268 122.268 121.236 1.032 RESID 21 (L): HA 4.179 4.179 4.048 0.131 RESID 21 (L): CA 56.531 56.531 57.271 -0.740 RESID 21 (L): CB 40.255 40.255 41.754 -1.498 RESID 21 (L): H 8.134 8.134 7.584 0.550 RESID 22 (N): N 118.005 118.005 118.011 -0.006 RESID 22 (N): HA 4.665 4.665 4.010 0.655 RESID 22 (N): CA 55.493 55.493 56.766 -1.272 RESID 22 (N): CB 37.084 37.084 38.385 -1.301 RESID 22 (N): H 8.456 8.456 8.251 0.205 RESID 23 (F): N 121.379 121.379 120.230 1.149 RESID 23 (F): HA 4.509 4.509 4.124 0.385 RESID 23 (F): CA 59.496 59.496 61.031 -1.535 RESID 23 (F): CB 37.380 37.380 39.114 -1.734 RESID 23 (F): H 8.453 8.453 8.167 0.286 RESID 24 (K): N 120.674 120.674 118.398 2.276 RESID 24 (K): HA 4.191 4.191 4.028 0.163 RESID 24 (K): C 179.309 179.309 178.741 0.568 RESID 24 (K): CA 58.132 58.132 59.104 -0.972 RESID 24 (K): CB 31.828 31.828 32.426 -0.598 RESID 24 (K): H 8.504 8.504 8.183 0.321 RESID 25 (A): N 123.584 123.584 119.177 4.407 RESID 25 (A): HA 4.146 4.146 4.296 -0.150 RESID 25 (A): C 178.243 178.243 177.727 0.516 RESID 25 (A): CA 53.760 53.760 52.859 0.900 RESID 25 (A): CB 16.827 16.827 18.940 -2.113 RESID 25 (A): H 8.841 8.841 8.147 0.694 RESID 26 (E): N 122.239 122.239 118.519 3.720 RESID 26 (E): HA 4.083 4.083 3.839 0.244 RESID 26 (E): C 177.265 177.265 177.007 0.258 RESID 26 (E): CA 57.850 57.850 59.384 -1.534 RESID 26 (E): CB 28.891 28.891 29.660 -0.769 RESID 26 (E): H 8.482 8.482 7.871 0.611 RESID 27 (A): N 122.124 122.124 120.159 1.965 RESID 27 (A): HA 4.352 4.352 4.457 -0.105 RESID 27 (A): C 180.552 180.552 177.855 2.697 RESID 27 (A): CA 53.519 53.519 52.923 0.596 RESID 27 (A): CB 16.410 16.410 19.162 -2.752 RESID 27 (A): H 8.043 8.043 7.360 0.683 RESID 28 (R): N 120.375 120.375 116.281 4.094 RESID 28 (R): HA 4.441 4.441 3.958 0.483 RESID 28 (R): C 176.309 176.309 177.069 -0.760 RESID 28 (R): CA 55.369 55.369 57.878 -2.509 RESID 28 (R): CB 28.480 28.480 27.257 1.223 RESID 28 (R): H 8.101 8.101 8.770 -0.669 RESID 29 (R): N 122.734 122.734 116.512 6.222 RESID 29 (R): HA 3.743 3.743 4.192 -0.449 RESID 29 (R): CA 58.672 58.672 57.170 1.502 RESID 29 (R): CB 29.051 29.051 30.175 -1.125 RESID 29 (R): H 8.901 8.901 7.783 1.118 RESID 30 (N): N 119.961 119.961 114.881 5.080 RESID 30 (N): HA 4.634 4.634 4.793 -0.159 RESID 30 (N): C 175.888 175.888 176.699 -0.811 RESID 30 (N): CA 55.147 55.147 53.937 1.210 RESID 30 (N): CB 35.418 35.418 39.168 -3.750 RESID 30 (N): H 8.429 8.429 7.988 0.441 RESID 31 (R): N 123.400 123.400 122.816 0.584 RESID 31 (R): HA 4.282 4.282 4.089 0.193 RESID 31 (R): C 177.804 177.804 177.720 0.084 RESID 31 (R): CA 58.132 58.132 59.222 -1.090 RESID 31 (R): CB 27.636 27.636 29.698 -2.062 RESID 31 (R): H 8.052 8.052 8.413 -0.361 RESID 32 (L): N 119.872 119.872 115.268 4.604 RESID 32 (L): HA 4.318 4.318 4.280 0.038 RESID 32 (L): C 180.602 180.602 178.095 2.507 RESID 32 (L): CA 56.471 56.471 56.758 -0.287 RESID 32 (L): CB 40.558 40.558 41.320 -0.762 RESID 32 (L): H 8.752 8.752 7.677 1.075 RESID 33 (L): N 124.468 124.468 120.263 4.205 RESID 33 (L): HA 4.301 4.301 4.306 -0.005 RESID 33 (L): C 177.992 177.992 178.700 -0.708 RESID 33 (L): CA 56.482 56.482 56.947 -0.465 RESID 33 (L): CB 41.626 41.626 41.841 -0.215 RESID 33 (L): H 9.273 9.273 8.109 1.164 RESID 34 (G): N 109.045 109.045 106.303 2.742 RESID 34 (G): C 174.530 174.530 175.669 -1.139 RESID 34 (G): CA 45.447 45.447 47.392 -1.945 RESID 34 (G): H 8.907 8.907 7.804 1.103 RESID 35 (E): N 123.414 123.414 120.626 2.788 RESID 35 (E): HA 4.177 4.177 4.242 -0.065 RESID 35 (E): C 178.866 178.866 178.306 0.560 RESID 35 (E): CA 59.564 59.564 58.308 1.256 RESID 35 (E): CB 27.692 27.692 29.244 -1.552 RESID 35 (E): H 8.935 8.935 7.803 1.132 RESID 36 (W): N 124.774 124.774 122.796 1.978 RESID 36 (W): HA 4.604 4.604 4.435 0.169 RESID 36 (W): C 177.618 177.618 177.348 0.270 RESID 36 (W): CA 58.867 58.867 60.268 -1.401 RESID 36 (W): CB 26.021 26.021 29.547 -3.526 RESID 36 (W): H 8.531 8.531 7.576 0.955 RESID 37 (A): N 123.777 123.777 121.554 2.223 RESID 37 (A): HA 3.403 3.403 3.205 0.198 RESID 37 (A): C 177.427 177.427 179.040 -1.613 RESID 37 (A): CA 53.148 53.148 54.427 -1.279 RESID 37 (A): CB 18.440 18.440 17.819 0.621 RESID 37 (A): H 9.141 9.141 7.982 1.159 RESID 38 (A): N 119.259 119.259 121.784 -2.525 RESID 38 (A): HA 3.523 3.523 3.516 0.007 RESID 38 (A): C 178.670 178.670 179.519 -0.849 RESID 38 (A): CA 53.882 53.882 55.332 -1.450 RESID 38 (A): CB 17.083 17.083 18.134 -1.052 RESID 38 (A): H 8.788 8.788 8.778 0.010 RESID 39 (G): N 104.011 104.011 106.285 -2.274 RESID 39 (G): C 177.232 177.232 176.259 0.973 RESID 39 (G): CA 45.519 45.519 46.666 -1.147 RESID 39 (G): H 7.756 7.756 8.088 -0.332 RESID 40 (L): N 125.340 125.340 122.018 3.322 RESID 40 (L): HA 4.111 4.111 3.981 0.130 RESID 40 (L): C 178.203 178.203 178.907 -0.704 RESID 40 (L): CA 56.123 56.123 57.283 -1.161 RESID 40 (L): CB 40.764 40.764 41.470 -0.706 RESID 40 (L): H 7.511 7.511 7.102 0.409 RESID 41 (L): N 117.234 117.234 118.637 -1.403 RESID 41 (L): HA 4.139 4.139 3.963 0.176 RESID 41 (L): C 176.119 176.119 177.946 -1.827 RESID 41 (L): CA 53.213 53.213 57.141 -3.928 RESID 41 (L): CB 41.092 41.092 42.318 -1.226 RESID 41 (L): H 7.692 7.692 8.399 -0.707 RESID 42 (G): N 109.595 109.595 104.762 4.833 RESID 42 (G): C 173.775 173.775 173.612 0.163 RESID 42 (G): CA 44.409 44.409 44.394 0.015 RESID 42 (G): H 7.896 7.896 8.025 -0.129 RESID 43 (K): N 119.965 119.965 122.228 -2.263 RESID 43 (K): HA 4.737 4.737 4.605 0.132 RESID 43 (K): C 175.246 175.246 175.115 0.131 RESID 43 (K): CA 54.189 54.189 55.106 -0.917 RESID 43 (K): CB 33.208 33.208 34.061 -0.853 RESID 43 (K): H 8.104 8.104 8.209 -0.105 RESID 44 (T): N 114.199 114.199 114.162 0.037 RESID 44 (T): HA 4.773 4.773 4.689 0.084 RESID 44 (T): C 174.392 174.392 174.572 -0.180 RESID 44 (T): CA 58.348 58.348 60.076 -1.728 RESID 44 (T): CB 70.921 70.921 71.920 -0.999 RESID 44 (T): H 8.958 8.958 8.069 0.889 RESID 45 (G): N 109.657 109.657 112.703 -3.046 RESID 45 (G): C 175.330 175.330 175.563 -0.233 RESID 45 (G): CA 45.315 45.315 46.809 -1.494 RESID 45 (G): H 8.885 8.885 8.645 0.240 RESID 46 (D): N 128.403 128.403 124.473 3.930 RESID 46 (D): HA 4.561 4.561 4.332 0.229 RESID 46 (D): C 177.343 177.343 177.814 -0.471 RESID 46 (D): CA 55.829 55.829 56.915 -1.086 RESID 46 (D): CB 39.039 39.039 40.853 -1.814 RESID 46 (D): H 9.318 9.318 8.686 0.632 RESID 47 (D): N 121.367 121.367 119.152 2.215 RESID 47 (D): HA 4.668 4.668 4.441 0.227 RESID 47 (D): CA 55.545 55.545 57.695 -2.150 RESID 47 (D): CB 39.415 39.415 40.804 -1.389 RESID 47 (D): H 8.521 8.521 8.162 0.359 RESID 48 (A): N 123.210 123.210 122.464 0.746 RESID 48 (A): HA 3.940 3.940 4.046 -0.106 RESID 48 (A): CA 53.331 53.331 54.765 -1.434 RESID 48 (A): CB 16.036 16.036 18.724 -2.688 RESID 48 (A): H 7.262 7.262 7.327 -0.065 RESID 49 (R): N 120.088 120.088 119.741 0.347 RESID 49 (R): HA 4.126 4.126 4.002 0.124 RESID 49 (R): CA 57.876 57.876 59.483 -1.607 RESID 49 (R): CB 28.774 28.774 30.370 -1.596 RESID 49 (R): H 7.805 7.805 8.355 -0.550 RESID 50 (A): N 121.061 121.061 119.011 2.050 RESID 50 (A): HA 4.218 4.218 4.158 0.060 RESID 50 (A): CA 53.399 53.399 54.646 -1.247 RESID 50 (A): CB 16.672 16.672 18.466 -1.794 RESID 50 (A): H 8.387 8.387 7.520 0.867 RESID 51 (Y): N 119.264 119.264 120.974 -1.710 RESID 51 (Y): HA 4.231 4.231 4.156 0.075 RESID 51 (Y): C 178.335 178.335 177.299 1.036 RESID 51 (Y): CA 60.493 60.493 60.513 -0.020 RESID 51 (Y): CB 37.094 37.094 38.490 -1.396 RESID 51 (Y): H 8.095 8.095 7.760 0.335 RESID 52 (A): N 124.002 124.002 120.519 3.483 RESID 52 (A): HA 3.899 3.899 4.196 -0.297 RESID 52 (A): C 178.352 178.352 177.721 0.631 RESID 52 (A): CA 54.394 54.394 53.633 0.761 RESID 52 (A): CB 16.369 16.369 18.214 -1.845 RESID 52 (A): H 8.651 8.651 8.562 0.089 RESID 53 (L): N 116.593 116.593 117.249 -0.656 RESID 53 (L): HA 4.301 4.301 4.530 -0.229 RESID 53 (L): C 177.452 177.452 177.184 0.268 RESID 53 (L): CA 55.412 55.412 55.517 -0.105 RESID 53 (L): CB 40.510 40.510 42.397 -1.887 RESID 53 (L): H 7.664 7.664 7.547 0.117 RESID 54 (T): N 110.998 110.998 113.895 -2.897 RESID 54 (T): HA 4.401 4.401 4.465 -0.064 RESID 54 (T): CA 61.997 61.997 62.303 -0.306 RESID 54 (T): CB 67.988 67.988 69.099 -1.111 RESID 54 (T): H 7.962 7.962 7.676 0.286 RESID 55 (V): N 123.907 123.907 122.230 1.677 RESID 55 (V): HA 3.869 3.869 4.238 -0.369 RESID 55 (V): CA 62.373 62.373 61.771 0.602 RESID 55 (V): CB 29.037 29.037 32.145 -3.108 RESID 55 (V): H 7.217 7.217 7.688 -0.471 RESID 56 (V): N 119.176 119.176 124.081 -4.905 RESID 56 (V): HA 4.300 4.300 4.357 -0.057 RESID 56 (V): CA 55.363 55.363 61.870 -6.508 RESID 56 (V): CB 32.466 32.466 34.222 -1.756 RESID 56 (V): H 7.474 7.474 7.860 -0.386 RESID 57 (T): N 114.951 114.951 119.146 -4.195 RESID 57 (T): HA 4.509 4.509 4.406 0.103 RESID 57 (T): CA 60.698 60.698 62.216 -1.518 RESID 57 (T): CB 68.177 68.177 70.324 -2.147 RESID 57 (T): H 7.992 7.992 8.476 -0.484 RESID 58 (S): N 119.820 119.820 117.653 2.167 RESID 58 (S): HA 4.554 4.554 4.213 0.341 RESID 58 (S): CA 57.409 57.409 59.806 -2.397 RESID 58 (S): CB 62.399 62.399 62.610 -0.211 RESID 58 (S): H 8.473 8.473 8.298 0.175 RESID 59 (D): N 122.199 122.199 123.924 -1.725 RESID 59 (D): HA 4.762 4.762 4.967 -0.205 RESID 59 (D): C 175.459 175.459 174.218 1.241 RESID 59 (D): CA 52.469 52.469 53.580 -1.111 RESID 59 (D): CB 39.455 39.455 43.481 -4.026 RESID 59 (D): H 8.285 8.285 8.410 -0.125 RESID 60 (F): HA 4.182 4.182 4.672 -0.490 RESID 60 (F): CA 59.253 59.253 57.878 1.375 RESID 60 (F): CB 35.163 35.163 40.721 -5.558 RESID 63 (P): HA 4.606 4.606 4.333 0.273 RESID 63 (P): CA 55.716 55.716 62.634 -6.918 RESID 63 (P): CB 30.732 30.732 32.381 -1.649 RESID 64 (G): N 110.382 110.382 107.209 3.173 RESID 64 (G): CA 44.280 44.280 45.306 -1.026 RESID 64 (G): H 8.706 8.706 8.361 0.345 RESID 65 (D): N 121.977 121.977 123.929 -1.952 RESID 65 (D): HA 4.663 4.663 4.575 0.088 RESID 65 (D): CA 55.765 55.765 54.132 1.633 RESID 65 (D): CB 39.579 39.579 41.408 -1.829 RESID 65 (D): H 8.661 8.661 8.074 0.587 RESID 66 (E): N 120.065 120.065 117.705 2.360 RESID 66 (E): HA 4.437 4.437 4.101 0.336 RESID 66 (E): CA 57.520 57.520 57.127 0.393 RESID 66 (E): CB 27.598 27.598 29.239 -1.641 RESID 66 (E): H 8.643 8.643 8.615 0.028 RESID 67 (D): N 120.033 120.033 118.732 1.301 RESID 67 (D): HA 4.609 4.609 4.679 -0.070 RESID 67 (D): CA 55.601 55.601 55.840 -0.239 RESID 67 (D): CB 39.106 39.106 41.659 -2.553 RESID 67 (D): H 8.272 8.272 8.363 -0.091 RESID 68 (V): N 123.206 123.206 120.268 2.938 RESID 68 (V): HA 3.817 3.817 4.031 -0.214 RESID 68 (V): CA 65.715 65.715 65.015 0.700 RESID 68 (V): CB 30.705 30.705 31.902 -1.197 RESID 68 (V): H 8.045 8.045 7.982 0.063 RESID 69 (F): N 120.600 120.600 120.772 -0.172 RESID 69 (F): HA 4.158 4.158 4.599 -0.441 RESID 69 (F): CA 61.013 61.013 60.176 0.837 RESID 69 (F): CB 37.455 37.455 38.415 -0.960 RESID 69 (F): H 8.488 8.488 8.053 0.435 RESID 70 (R): N 117.820 117.820 120.707 -2.887 RESID 70 (R): HA 3.755 3.755 3.727 0.028 RESID 70 (R): C 178.813 178.813 177.900 0.913 RESID 70 (R): CA 58.184 58.184 60.113 -1.929 RESID 70 (R): CB 28.899 28.899 30.073 -1.174 RESID 70 (R): H 8.611 8.611 8.435 0.176 RESID 71 (K): N 121.726 121.726 118.624 3.102 RESID 71 (K): HA 4.253 4.253 3.999 0.254 RESID 71 (K): C 177.020 177.020 178.556 -1.536 RESID 71 (K): CA 58.490 58.490 58.777 -0.287 RESID 71 (K): CB 31.216 31.216 31.132 0.084 RESID 71 (K): H 7.686 7.686 7.985 -0.299 RESID 72 (L): N 119.355 119.355 122.384 -3.029 RESID 72 (L): HA 4.051 4.051 4.038 0.013 RESID 72 (L): C 177.378 177.378 179.045 -1.667 RESID 72 (L): CA 56.317 56.317 57.535 -1.218 RESID 72 (L): CB 41.148 41.148 40.724 0.424 RESID 72 (L): H 8.215 8.215 7.724 0.491 RESID 73 (A): N 121.106 121.106 120.464 0.642 RESID 73 (A): HA 3.767 3.767 3.808 -0.041 RESID 73 (A): C 179.644 179.644 179.082 0.562 RESID 73 (A): CA 53.263 53.263 54.708 -1.444 RESID 73 (A): CB 15.930 15.930 17.773 -1.843 RESID 73 (A): H 9.143 9.143 7.877 1.266 RESID 74 (A): N 119.383 119.383 120.787 -1.404 RESID 74 (A): HA 4.384 4.384 4.025 0.359 RESID 74 (A): C 179.752 179.752 180.162 -0.410 RESID 74 (A): CA 53.524 53.524 54.291 -0.767 RESID 74 (A): CB 17.094 17.094 18.454 -1.360 RESID 74 (A): H 7.403 7.403 7.648 -0.245 RESID 75 (D): N 120.226 120.226 120.113 0.113 RESID 75 (D): HA 4.523 4.523 4.425 0.098 RESID 75 (D): C 177.704 177.704 177.717 -0.013 RESID 75 (D): CA 55.312 55.312 57.040 -1.728 RESID 75 (D): CB 38.326 38.326 41.161 -2.835 RESID 75 (D): H 8.536 8.536 8.328 0.208 RESID 76 (L): N 115.468 115.468 117.572 -2.104 RESID 76 (L): HA 4.392 4.392 4.436 -0.044 RESID 76 (L): C 174.790 174.790 175.395 -0.605 RESID 76 (L): CA 52.624 52.624 53.129 -0.505 RESID 76 (L): CB 39.594 39.594 42.415 -2.821 RESID 76 (L): H 8.612 8.612 7.939 0.673 RESID 77 (E): N 124.725 124.725 120.598 4.127 RESID 77 (E): HA 4.343 4.343 3.964 0.379 RESID 77 (E): C 176.953 176.953 177.124 -0.171 RESID 77 (E): CA 57.345 57.345 58.401 -1.056 RESID 77 (E): CB 27.555 27.555 29.363 -1.808 RESID 77 (E): H 7.158 7.158 7.232 -0.074 RESID 78 (G): N 118.105 118.105 113.388 4.717 RESID 78 (G): C 173.075 173.075 174.927 -1.852 RESID 78 (G): CA 44.269 44.269 45.729 -1.460 RESID 78 (G): H 9.392 9.392 8.919 0.473 RESID 79 (K): N 120.237 120.237 119.405 0.832 RESID 79 (K): HA 4.663 4.663 4.560 0.103 RESID 79 (K): C 175.050 175.050 174.777 0.273 RESID 79 (K): CA 54.683 54.683 55.545 -0.862 RESID 79 (K): CB 33.435 33.435 33.746 -0.311 RESID 79 (K): H 8.809 8.809 8.297 0.512 RESID 80 (A): N 121.135 121.135 120.854 0.281 RESID 80 (A): HA 4.893 4.893 4.743 0.150 RESID 80 (A): C 174.051 174.051 174.437 -0.386 RESID 80 (A): CA 50.289 50.289 51.481 -1.192 RESID 80 (A): CB 20.483 20.483 21.443 -0.960 RESID 80 (A): H 8.169 8.169 7.576 0.593 RESID 81 (D): N 121.569 121.569 118.464 3.105 RESID 81 (D): HA 4.898 4.898 5.045 -0.147 RESID 81 (D): CA 50.397 50.397 53.157 -2.760 RESID 81 (D): CB 40.401 40.401 43.918 -3.517 RESID 81 (D): H 8.330 8.330 8.439 -0.109 RESID 82 (E): N 119.843 119.843 121.466 -1.623 RESID 82 (E): HA 4.185 4.185 4.285 -0.100 RESID 82 (E): C 177.350 177.350 178.711 -1.361 RESID 82 (E): CA 59.676 59.676 60.909 -1.233 RESID 82 (E): CB 27.893 27.893 29.605 -1.712 RESID 82 (E): H 8.923 8.923 8.904 0.019 RESID 83 (E): N 119.348 119.348 117.450 1.898 RESID 83 (E): HA 4.177 4.177 4.174 0.003 RESID 83 (E): C 178.794 178.794 178.600 0.194 RESID 83 (E): CA 59.082 59.082 59.542 -0.460 RESID 83 (E): CB 28.879 28.879 28.942 -0.063 RESID 83 (E): H 8.832 8.832 8.742 0.090 RESID 84 (T): N 119.892 119.892 117.133 2.759 RESID 84 (T): HA 4.140 4.140 4.056 0.084 RESID 84 (T): C 176.165 176.165 176.432 -0.267 RESID 84 (T): CA 65.721 65.721 66.634 -0.913 RESID 84 (T): CB 66.751 66.751 68.373 -1.622 RESID 84 (T): H 8.576 8.576 8.070 0.506 RESID 85 (I): N 123.655 123.655 122.053 1.602 RESID 85 (I): HA 3.819 3.819 3.754 0.065 RESID 85 (I): C 174.809 174.809 177.170 -2.361 RESID 85 (I): CA 64.891 64.891 65.584 -0.693 RESID 85 (I): CB 37.797 37.797 38.087 -0.289 RESID 85 (I): H 8.572 8.572 8.612 -0.040 RESID 86 (R): N 119.670 119.670 119.906 -0.236 RESID 86 (R): HA 4.186 4.186 3.323 0.863 RESID 86 (R): CA 58.766 58.766 58.381 0.385 RESID 86 (R): CB 28.165 28.165 28.652 -0.487 RESID 86 (R): H 9.092 9.092 7.836 1.256 RESID 87 (A): N 121.431 121.431 122.558 -1.127 RESID 87 (A): HA 4.307 4.307 3.988 0.319 RESID 87 (A): CA 53.558 53.558 54.599 -1.041 RESID 87 (A): CB 16.382 16.382 18.165 -1.782 RESID 87 (A): H 8.242 8.242 8.258 -0.016 RESID 88 (K): N 122.742 122.742 119.447 3.295 RESID 88 (K): HA 4.011 4.011 3.948 0.063 RESID 88 (K): CA 55.172 55.172 59.297 -4.125 RESID 88 (K): CB 29.078 29.078 31.921 -2.843 RESID 88 (K): H 8.182 8.182 8.034 0.148 RESID 89 (M): N 118.686 118.686 115.705 2.981 RESID 89 (M): HA 3.854 3.854 4.159 -0.305 RESID 89 (M): CA 59.175 59.175 58.787 0.388 RESID 89 (M): CB 31.697 31.697 32.579 -0.882 RESID 89 (M): H 8.504 8.504 7.489 1.015 RESID 90 (V): N 120.987 120.987 118.781 2.206 RESID 90 (V): HA 3.853 3.853 3.592 0.261 RESID 90 (V): C 178.017 178.017 178.475 -0.458 RESID 90 (V): CA 64.868 64.868 64.497 0.371 RESID 90 (V): CB 31.054 31.054 31.774 -0.720 RESID 90 (V): H 7.573 7.573 7.459 0.114 RESID 91 (E): N 124.236 124.236 121.734 2.502 RESID 91 (E): HA 3.802 3.802 3.957 -0.155 RESID 91 (E): C 177.612 177.612 178.878 -1.266 RESID 91 (E): CA 58.414 58.414 59.474 -1.060 RESID 91 (E): CB 30.606 30.606 29.477 1.129 RESID 91 (E): H 8.494 8.494 8.172 0.322 RESID 92 (L): N 114.818 114.818 116.120 -1.302 RESID 92 (L): HA 4.336 4.336 4.391 -0.055 RESID 92 (L): C 177.928 177.928 178.221 -0.293 RESID 92 (L): CA 56.351 56.351 53.508 2.843 RESID 92 (L): CB 39.780 39.780 39.356 0.424 RESID 92 (L): H 8.833 8.833 7.454 1.379 RESID 93 (R): N 123.398 123.398 121.919 1.479 RESID 93 (R): HA 3.997 3.997 3.829 0.168 RESID 93 (R): C 176.350 176.350 177.605 -1.255 RESID 93 (R): CA 58.848 58.848 59.747 -0.899 RESID 93 (R): CB 28.592 28.592 30.100 -1.508 RESID 93 (R): H 7.746 7.746 7.780 -0.034 RESID 94 (A): N 122.480 122.480 117.523 4.957 RESID 94 (A): HA 4.261 4.261 4.547 -0.286 RESID 94 (A): C 179.805 179.805 179.466 0.339 RESID 94 (A): CA 54.529 54.529 53.517 1.012 RESID 94 (A): CB 16.423 16.423 18.794 -2.371 RESID 94 (A): H 7.322 7.322 8.080 -0.758 RESID 95 (T): N 116.936 116.936 117.637 -0.701 RESID 95 (T): HA 4.045 4.045 3.883 0.162 RESID 95 (T): C 175.007 175.007 176.205 -1.198 RESID 95 (T): CA 64.868 64.868 66.594 -1.726 RESID 95 (T): CB 67.633 67.633 68.429 -0.796 RESID 95 (T): H 8.275 8.275 8.007 0.268 RESID 96 (A): N 123.969 123.969 123.611 0.358 RESID 96 (A): HA 3.904 3.904 4.108 -0.204 RESID 96 (A): C 178.184 178.184 178.938 -0.754 RESID 96 (A): CA 54.098 54.098 54.990 -0.893 RESID 96 (A): CB 18.118 18.118 18.473 -0.355 RESID 96 (A): H 8.688 8.688 8.422 0.266 RESID 97 (R): N 117.393 117.393 116.538 0.855 RESID 97 (R): HA 3.857 3.857 4.160 -0.303 RESID 97 (R): C 176.770 176.770 178.530 -1.760 RESID 97 (R): CA 58.669 58.669 58.345 0.324 RESID 97 (R): CB 28.932 28.932 28.945 -0.014 RESID 97 (R): H 8.073 8.073 7.690 0.383 RESID 98 (E): N 118.029 118.029 119.657 -1.628 RESID 98 (E): HA 4.180 4.180 4.146 0.034 RESID 98 (E): C 178.865 178.865 178.780 0.085 RESID 98 (E): CA 57.867 57.867 58.845 -0.978 RESID 98 (E): CB 27.704 27.704 29.558 -1.854 RESID 98 (E): H 7.896 7.896 7.996 -0.100 RESID 99 (Q): N 119.735 119.735 118.962 0.773 RESID 99 (Q): HA 4.185 4.185 4.046 0.139 RESID 99 (Q): C 178.146 178.146 178.986 -0.840 RESID 99 (Q): CA 57.748 57.748 58.898 -1.149 RESID 99 (Q): CB 27.529 27.529 28.758 -1.229 RESID 99 (Q): H 8.320 8.320 7.870 0.450 RESID 100 (I): N 119.676 119.676 120.178 -0.502 RESID 100 (I): HA 3.993 3.993 4.152 -0.159 RESID 100 (I): C 178.315 178.315 178.707 -0.392 RESID 100 (I): CA 60.935 60.935 64.468 -3.533 RESID 100 (I): CB 34.935 34.935 37.170 -2.235 RESID 100 (I): H 8.398 8.398 7.516 0.882 RESID 101 (I): N 120.600 120.600 114.639 5.961 RESID 101 (I): HA 4.027 4.027 3.964 0.063 RESID 101 (I): C 177.006 177.006 176.889 0.117 RESID 101 (I): CA 62.382 62.382 63.316 -0.934 RESID 101 (I): CB 36.195 36.195 37.450 -1.255 RESID 101 (I): H 8.350 8.350 7.491 0.859 RESID 102 (S): N 116.172 116.172 113.764 2.408 RESID 102 (S): HA 4.589 4.589 4.665 -0.076 RESID 102 (S): C 173.845 173.845 174.666 -0.821 RESID 102 (S): CA 58.735 58.735 58.107 0.628 RESID 102 (S): CB 62.254 62.254 63.425 -1.171 RESID 102 (S): H 7.896 7.896 7.777 0.119 RESID 103 (E): N 122.642 122.642 120.371 2.271 RESID 103 (E): HA 4.473 4.473 4.553 -0.080 RESID 103 (E): C 175.095 175.095 175.402 -0.307 RESID 103 (E): CA 55.006 55.006 55.846 -0.840 RESID 103 (E): CB 28.770 28.770 30.941 -2.171 RESID 103 (E): H 7.780 7.780 7.859 -0.079 N HA C CA CB H RESID 7 (R): 2.067 -0.102 -0.011 0.034 -2.034 0.027 RESID 8 (E): -1.987 -0.081 -0.136 -0.325 -2.553 -0.265 RESID 9 (R): 2.801 -0.130 1.852 -0.536 -2.828 -0.035 RESID 10 (A): 2.057 -0.249 0.703 0.129 -1.618 0.116 RESID 11 (H): -2.594 0.111 -0.175 -0.406 -0.666 0.214 RESID 12 (E): -0.044 0.249 -1.202 -1.557 -0.905 0.563 RESID 13 (A): 1.379 -0.008 -1.488 -0.274 -0.757 -0.042 RESID 14 (K): 1.122 0.099 -1.415 -2.161 -0.556 -0.340 RESID 15 (F): 1.624 0.242 -0.595 -2.223 -0.952 0.273 RESID 16 (A): 4.721 -0.268 1.758 0.322 -1.983 0.192 RESID 17 (H): -2.272 0.114 ----- -2.561 -5.833 -0.076 RESID 18 (D): 0.598 -0.279 ----- -0.294 -3.099 -0.372 RESID 19 (A): -1.900 0.338 ----- -2.164 -1.169 -0.336 RESID 20 (E): 0.970 0.250 ----- -1.545 -0.933 -0.501 RESID 21 (L): 1.032 0.131 ----- -0.740 -1.498 0.550 RESID 22 (N): -0.006 0.655 ----- -1.272 -1.301 0.205 RESID 23 (F): 1.149 0.385 ----- -1.535 -1.734 0.286 RESID 24 (K): 2.276 0.163 0.568 -0.972 -0.598 0.321 RESID 25 (A): 4.407 -0.150 0.516 0.900 -2.113 0.694 RESID 26 (E): 3.720 0.244 0.258 -1.534 -0.769 0.611 RESID 27 (A): 1.965 -0.105 2.697 0.596 -2.752 0.683 RESID 28 (R): 4.094 0.483 -0.760 -2.509 1.223 -0.669 RESID 29 (R): 6.222 -0.449 ----- 1.502 -1.125 1.118 RESID 30 (N): 5.080 -0.159 -0.811 1.210 -3.750 0.441 RESID 31 (R): 0.584 0.193 0.084 -1.090 -2.062 -0.361 RESID 32 (L): 4.604 0.038 2.507 -0.287 -0.762 1.075 RESID 33 (L): 4.205 -0.005 -0.708 -0.465 -0.215 1.164 RESID 34 (G): 2.742 ----- -1.139 -1.945 ----- 1.103 RESID 35 (E): 2.788 -0.065 0.560 1.256 -1.552 1.132 RESID 36 (W): 1.978 0.169 0.270 -1.401 -3.526 0.955 RESID 37 (A): 2.223 0.198 -1.613 -1.279 0.621 1.159 RESID 38 (A): -2.525 0.007 -0.849 -1.450 -1.052 0.010 RESID 39 (G): -2.274 ----- 0.973 -1.147 ----- -0.332 RESID 40 (L): 3.322 0.130 -0.704 -1.161 -0.706 0.409 RESID 41 (L): -1.403 0.176 -1.827 -3.928 -1.226 -0.707 RESID 42 (G): 4.833 ----- 0.163 0.015 ----- -0.129 RESID 43 (K): -2.263 0.132 0.131 -0.917 -0.853 -0.105 RESID 44 (T): 0.037 0.084 -0.180 -1.728 -0.999 0.889 RESID 45 (G): -3.046 ----- -0.233 -1.494 ----- 0.240 RESID 46 (D): 3.930 0.229 -0.471 -1.086 -1.814 0.632 RESID 47 (D): 2.215 0.227 ----- -2.150 -1.389 0.359 RESID 48 (A): 0.746 -0.106 ----- -1.434 -2.688 -0.065 RESID 49 (R): 0.347 0.124 ----- -1.607 -1.596 -0.550 RESID 50 (A): 2.050 0.060 ----- -1.247 -1.794 0.867 RESID 51 (Y): -1.710 0.075 1.036 -0.020 -1.396 0.335 RESID 52 (A): 3.483 -0.297 0.631 0.761 -1.845 0.089 RESID 53 (L): -0.656 -0.229 0.268 -0.105 -1.887 0.117 RESID 54 (T): -2.897 -0.064 ----- -0.306 -1.111 0.286 RESID 55 (V): 1.677 -0.369 ----- 0.602 -3.108 -0.471 RESID 56 (V): -4.905 -0.057 ----- -6.508 -1.756 -0.386 RESID 57 (T): -4.195 0.103 ----- -1.518 -2.147 -0.484 RESID 58 (S): 2.167 0.341 ----- -2.397 -0.211 0.175 RESID 59 (D): -1.725 -0.205 1.241 -1.111 -4.026 -0.125 RESID 60 (F): ----- -0.490 ----- 1.375 -5.558 ----- RESID 63 (P): ----- 0.273 ----- -6.918 -1.649 ----- RESID 64 (G): 3.173 ----- ----- -1.026 ----- 0.345 RESID 65 (D): -1.952 0.088 ----- 1.633 -1.829 0.587 RESID 66 (E): 2.360 0.336 ----- 0.393 -1.641 0.028 RESID 67 (D): 1.301 -0.070 ----- -0.239 -2.553 -0.091 RESID 68 (V): 2.938 -0.214 ----- 0.700 -1.197 0.063 RESID 69 (F): -0.172 -0.441 ----- 0.837 -0.960 0.435 RESID 70 (R): -2.887 0.028 0.913 -1.929 -1.174 0.176 RESID 71 (K): 3.102 0.254 -1.536 -0.287 0.084 -0.299 RESID 72 (L): -3.029 0.013 -1.667 -1.218 0.424 0.491 RESID 73 (A): 0.642 -0.041 0.562 -1.444 -1.843 1.266 RESID 74 (A): -1.404 0.359 -0.410 -0.767 -1.360 -0.245 RESID 75 (D): 0.113 0.098 -0.013 -1.728 -2.835 0.208 RESID 76 (L): -2.104 -0.044 -0.605 -0.505 -2.821 0.673 RESID 77 (E): 4.127 0.379 -0.171 -1.056 -1.808 -0.074 RESID 78 (G): 4.717 ----- -1.852 -1.460 ----- 0.473 RESID 79 (K): 0.832 0.103 0.273 -0.862 -0.311 0.512 RESID 80 (A): 0.281 0.150 -0.386 -1.192 -0.960 0.593 RESID 81 (D): 3.105 -0.147 ----- -2.760 -3.517 -0.109 RESID 82 (E): -1.623 -0.100 -1.361 -1.233 -1.712 0.019 RESID 83 (E): 1.898 0.003 0.194 -0.460 -0.063 0.090 RESID 84 (T): 2.759 0.084 -0.267 -0.913 -1.622 0.506 RESID 85 (I): 1.602 0.065 -2.361 -0.693 -0.289 -0.040 RESID 86 (R): -0.236 0.863 ----- 0.385 -0.487 1.256 RESID 87 (A): -1.127 0.319 ----- -1.041 -1.782 -0.016 RESID 88 (K): 3.295 0.063 ----- -4.125 -2.843 0.148 RESID 89 (M): 2.981 -0.305 ----- 0.388 -0.882 1.015 RESID 90 (V): 2.206 0.261 -0.458 0.371 -0.720 0.114 RESID 91 (E): 2.502 -0.155 -1.266 -1.060 1.129 0.322 RESID 92 (L): -1.302 -0.055 -0.293 2.843 0.424 1.379 RESID 93 (R): 1.479 0.168 -1.255 -0.899 -1.508 -0.034 RESID 94 (A): 4.957 -0.286 0.339 1.012 -2.371 -0.758 RESID 95 (T): -0.701 0.162 -1.198 -1.726 -0.796 0.268 RESID 96 (A): 0.358 -0.204 -0.754 -0.893 -0.355 0.266 RESID 97 (R): 0.855 -0.303 -1.760 0.324 -0.014 0.383 RESID 98 (E): -1.628 0.034 0.085 -0.978 -1.854 -0.100 RESID 99 (Q): 0.773 0.139 -0.840 -1.149 -1.229 0.450 RESID 100 (I): -0.502 -0.159 -0.392 -3.533 -2.235 0.882 RESID 101 (I): 5.961 0.063 0.117 -0.934 -1.255 0.859 RESID 102 (S): 2.408 -0.076 -0.821 0.628 -1.171 0.119 RESID 103 (E): 2.271 -0.080 -0.307 -0.840 -2.171 -0.079 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 94 Average Difference: -1.029 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 90 Average Difference: -0.038 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 65 Average Difference: 0.240 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 96 Average Difference: 0.896 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 1.952 ppm Count: 90 Average Difference: 1.534 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 94 Average Difference: -0.246 +/- 0.490 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 119.889 2.659 RESID 4 (F): HA 4.680 4.680 4.482 0.198 RESID 4 (F): CA 57.087 57.087 56.833 0.254 RESID 4 (F): CB 38.126 38.126 39.343 -1.217 RESID 4 (F): H 8.328 8.328 7.651 0.677 RESID 7 (R): N 121.962 121.962 122.583 -0.621 RESID 7 (R): HA 4.265 4.265 4.310 -0.045 RESID 7 (R): C 176.683 176.683 176.232 0.451 RESID 7 (R): CA 56.502 56.502 56.401 0.101 RESID 7 (R): CB 28.840 28.840 30.637 -1.797 RESID 7 (R): H 8.339 8.339 8.289 0.050 RESID 8 (E): N 121.095 121.095 121.094 0.001 RESID 8 (E): HA 4.233 4.233 4.210 0.023 RESID 8 (E): C 176.964 176.964 177.338 -0.374 RESID 8 (E): CA 57.517 57.517 58.268 -0.751 RESID 8 (E): CB 27.744 27.744 29.849 -2.105 RESID 8 (E): H 8.384 8.384 8.713 -0.329 RESID 9 (R): N 121.320 121.320 117.040 4.280 RESID 9 (R): HA 4.310 4.310 4.407 -0.097 RESID 9 (R): C 176.563 176.563 174.843 1.720 RESID 9 (R): CA 56.233 56.233 56.132 0.101 RESID 9 (R): CB 28.977 28.977 31.615 -2.638 RESID 9 (R): H 8.291 8.291 7.879 0.412 RESID 10 (A): N 123.900 123.900 123.087 0.813 RESID 10 (A): HA 4.333 4.333 4.198 0.135 RESID 10 (A): C 178.129 178.129 175.294 2.835 RESID 10 (A): CA 52.348 52.348 52.693 -0.345 RESID 10 (A): CB 17.396 17.396 18.129 -0.733 RESID 10 (A): H 8.225 8.225 8.352 -0.127 RESID 11 (H): N 117.829 117.829 117.143 0.686 RESID 11 (H): HA 4.740 4.740 4.768 -0.028 RESID 11 (H): C 175.013 175.013 173.748 1.265 RESID 11 (H): CA 55.041 55.041 54.516 0.525 RESID 11 (H): CB 27.391 27.391 31.082 -3.691 RESID 11 (H): H 8.500 8.500 7.876 0.624 RESID 12 (E): N 121.398 121.398 117.997 3.401 RESID 12 (E): HA 4.326 4.326 3.925 0.401 RESID 12 (E): C 176.808 176.808 175.856 0.952 RESID 12 (E): CA 56.517 56.517 56.657 -0.140 RESID 12 (E): CB 28.289 28.289 27.359 0.930 RESID 12 (E): H 8.456 8.456 8.115 0.341 RESID 13 (A): N 124.231 124.231 123.287 0.944 RESID 13 (A): HA 4.309 4.309 4.065 0.244 RESID 13 (A): C 178.197 178.197 177.184 1.013 RESID 13 (A): CA 53.511 53.511 53.504 0.007 RESID 13 (A): CB 17.174 17.174 17.825 -0.651 RESID 13 (A): H 8.444 8.444 8.374 0.070 RESID 14 (K): N 120.159 120.159 117.398 2.761 RESID 14 (K): HA 4.257 4.257 4.453 -0.196 RESID 14 (K): C 176.757 176.757 177.921 -1.164 RESID 14 (K): CA 56.461 56.461 55.723 0.738 RESID 14 (K): CB 31.191 31.191 33.102 -1.911 RESID 14 (K): H 8.136 8.136 8.102 0.034 RESID 15 (F): N 118.588 118.588 120.774 -2.186 RESID 15 (F): HA 4.527 4.527 4.259 0.268 RESID 15 (F): C 175.635 175.635 176.629 -0.994 RESID 15 (F): CA 57.992 57.992 59.910 -1.918 RESID 15 (F): CB 37.908 37.908 38.210 -0.302 RESID 15 (F): H 7.998 7.998 8.349 -0.351 RESID 16 (A): N 122.847 122.847 119.475 3.372 RESID 16 (A): HA 4.317 4.317 4.274 0.043 RESID 16 (A): C 177.641 177.641 177.224 0.417 RESID 16 (A): CA 52.317 52.317 53.068 -0.751 RESID 16 (A): CB 17.378 17.378 18.584 -1.206 RESID 16 (A): H 8.172 8.172 7.984 0.188 RESID 17 (H): N 115.904 115.904 118.088 -2.184 RESID 17 (H): HA 4.839 4.839 4.742 0.097 RESID 17 (H): CA 54.594 54.594 56.183 -1.589 RESID 17 (H): CB 27.532 27.532 32.566 -5.034 RESID 17 (H): H 8.218 8.218 7.901 0.317 RESID 18 (D): N 121.432 121.432 120.468 0.964 RESID 18 (D): HA 4.758 4.758 4.438 0.320 RESID 18 (D): CA 53.004 53.004 55.203 -2.199 RESID 18 (D): CB 39.571 39.571 40.904 -1.333 RESID 18 (D): H 8.103 8.103 8.320 -0.217 RESID 19 (A): N 126.628 126.628 120.910 5.718 RESID 19 (A): HA 4.303 4.303 4.258 0.045 RESID 19 (A): CA 53.177 53.177 52.578 0.599 RESID 19 (A): CB 17.231 17.231 19.585 -2.354 RESID 19 (A): H 8.588 8.588 8.102 0.486 RESID 20 (E): N 119.826 119.826 120.291 -0.465 RESID 20 (E): HA 4.314 4.314 4.248 0.066 RESID 20 (E): CA 57.403 57.403 59.313 -1.910 RESID 20 (E): CB 27.780 27.780 29.110 -1.331 RESID 20 (E): H 8.391 8.391 8.774 -0.383 RESID 21 (L): N 122.268 122.268 115.900 6.368 RESID 21 (L): HA 4.179 4.179 4.147 0.032 RESID 21 (L): CA 56.531 56.531 57.402 -0.871 RESID 21 (L): CB 40.255 40.255 41.515 -1.260 RESID 21 (L): H 8.134 8.134 8.267 -0.133 RESID 22 (N): N 118.005 118.005 116.265 1.740 RESID 22 (N): HA 4.665 4.665 3.270 1.395 RESID 22 (N): CA 55.493 55.493 54.418 1.075 RESID 22 (N): CB 37.084 37.084 38.401 -1.317 RESID 22 (N): H 8.456 8.456 7.434 1.022 RESID 23 (F): N 121.379 121.379 121.383 -0.004 RESID 23 (F): HA 4.509 4.509 4.367 0.142 RESID 23 (F): CA 59.496 59.496 59.492 0.004 RESID 23 (F): CB 37.380 37.380 38.661 -1.282 RESID 23 (F): H 8.453 8.453 8.445 0.008 RESID 24 (K): N 120.674 120.674 117.803 2.871 RESID 24 (K): HA 4.191 4.191 3.812 0.379 RESID 24 (K): C 179.309 179.309 178.694 0.615 RESID 24 (K): CA 58.132 58.132 59.469 -1.337 RESID 24 (K): CB 31.828 31.828 31.708 0.120 RESID 24 (K): H 8.504 8.504 7.617 0.887 RESID 25 (A): N 123.584 123.584 123.097 0.487 RESID 25 (A): HA 4.146 4.146 4.254 -0.108 RESID 25 (A): C 178.243 178.243 180.251 -2.008 RESID 25 (A): CA 53.760 53.760 54.512 -0.752 RESID 25 (A): CB 16.827 16.827 19.006 -2.179 RESID 25 (A): H 8.841 8.841 7.753 1.088 RESID 26 (E): N 122.239 122.239 116.958 5.281 RESID 26 (E): HA 4.083 4.083 4.117 -0.034 RESID 26 (E): C 177.265 177.265 176.621 0.644 RESID 26 (E): CA 57.850 57.850 58.230 -0.380 RESID 26 (E): CB 28.891 28.891 29.504 -0.613 RESID 26 (E): H 8.482 8.482 8.240 0.242 RESID 27 (A): N 122.124 122.124 120.170 1.954 RESID 27 (A): HA 4.352 4.352 4.617 -0.265 RESID 27 (A): C 180.552 180.552 177.834 2.718 RESID 27 (A): CA 53.519 53.519 51.054 2.465 RESID 27 (A): CB 16.410 16.410 19.290 -2.880 RESID 27 (A): H 8.043 8.043 7.437 0.606 RESID 28 (R): N 120.375 120.375 119.447 0.928 RESID 28 (R): HA 4.441 4.441 4.219 0.222 RESID 28 (R): C 176.309 176.309 178.328 -2.019 RESID 28 (R): CA 55.369 55.369 57.130 -1.761 RESID 28 (R): CB 28.480 28.480 30.134 -1.655 RESID 28 (R): H 8.101 8.101 8.173 -0.072 RESID 29 (R): N 122.734 122.734 120.140 2.594 RESID 29 (R): HA 3.743 3.743 3.998 -0.255 RESID 29 (R): CA 58.672 58.672 59.899 -1.227 RESID 29 (R): CB 29.051 29.051 29.618 -0.567 RESID 29 (R): H 8.901 8.901 8.314 0.587 RESID 30 (N): N 119.961 119.961 114.236 5.725 RESID 30 (N): HA 4.634 4.634 4.662 -0.028 RESID 30 (N): C 175.888 175.888 176.711 -0.823 RESID 30 (N): CA 55.147 55.147 55.143 0.004 RESID 30 (N): CB 35.418 35.418 38.096 -2.678 RESID 30 (N): H 8.429 8.429 8.529 -0.100 RESID 31 (R): N 123.400 123.400 120.935 2.465 RESID 31 (R): HA 4.282 4.282 4.134 0.148 RESID 31 (R): C 177.804 177.804 177.760 0.044 RESID 31 (R): CA 58.132 58.132 58.428 -0.296 RESID 31 (R): CB 27.636 27.636 30.186 -2.550 RESID 31 (R): H 8.052 8.052 7.666 0.386 RESID 32 (L): N 119.872 119.872 116.915 2.957 RESID 32 (L): HA 4.318 4.318 4.491 -0.173 RESID 32 (L): C 180.602 180.602 178.111 2.491 RESID 32 (L): CA 56.471 56.471 56.099 0.372 RESID 32 (L): CB 40.558 40.558 40.703 -0.145 RESID 32 (L): H 8.752 8.752 7.550 1.202 RESID 33 (L): N 124.468 124.468 119.649 4.819 RESID 33 (L): HA 4.301 4.301 4.227 0.074 RESID 33 (L): C 177.992 177.992 178.353 -0.361 RESID 33 (L): CA 56.482 56.482 56.595 -0.113 RESID 33 (L): CB 41.626 41.626 40.987 0.639 RESID 33 (L): H 9.273 9.273 7.524 1.749 RESID 34 (G): N 109.045 109.045 105.864 3.181 RESID 34 (G): C 174.530 174.530 175.788 -1.258 RESID 34 (G): CA 45.447 45.447 46.726 -1.279 RESID 34 (G): H 8.907 8.907 8.030 0.877 RESID 35 (E): N 123.414 123.414 121.951 1.463 RESID 35 (E): HA 4.177 4.177 4.168 0.009 RESID 35 (E): C 178.866 178.866 178.787 0.079 RESID 35 (E): CA 59.564 59.564 58.621 0.943 RESID 35 (E): CB 27.692 27.692 29.485 -1.793 RESID 35 (E): H 8.935 8.935 7.765 1.170 RESID 36 (W): N 124.774 124.774 121.833 2.941 RESID 36 (W): HA 4.604 4.604 4.265 0.339 RESID 36 (W): C 177.618 177.618 177.642 -0.024 RESID 36 (W): CA 58.867 58.867 60.401 -1.534 RESID 36 (W): CB 26.021 26.021 29.101 -3.080 RESID 36 (W): H 8.531 8.531 7.649 0.882 RESID 37 (A): N 123.777 123.777 120.845 2.932 RESID 37 (A): HA 3.403 3.403 3.101 0.302 RESID 37 (A): C 177.427 177.427 179.155 -1.728 RESID 37 (A): CA 53.148 53.148 54.070 -0.922 RESID 37 (A): CB 18.440 18.440 17.776 0.663 RESID 37 (A): H 9.141 9.141 7.690 1.451 RESID 38 (A): N 119.259 119.259 120.857 -1.598 RESID 38 (A): HA 3.523 3.523 3.707 -0.184 RESID 38 (A): C 178.670 178.670 179.705 -1.035 RESID 38 (A): CA 53.882 53.882 55.326 -1.444 RESID 38 (A): CB 17.083 17.083 18.035 -0.952 RESID 38 (A): H 8.788 8.788 8.739 0.049 RESID 39 (G): N 104.011 104.011 106.530 -2.519 RESID 39 (G): C 177.232 177.232 176.085 1.147 RESID 39 (G): CA 45.519 45.519 46.979 -1.460 RESID 39 (G): H 7.756 7.756 7.778 -0.022 RESID 40 (L): N 125.340 125.340 121.498 3.842 RESID 40 (L): HA 4.111 4.111 3.955 0.156 RESID 40 (L): C 178.203 178.203 178.588 -0.385 RESID 40 (L): CA 56.123 56.123 57.246 -1.123 RESID 40 (L): CB 40.764 40.764 41.576 -0.812 RESID 40 (L): H 7.511 7.511 7.219 0.292 RESID 41 (L): N 117.234 117.234 116.588 0.646 RESID 41 (L): HA 4.139 4.139 4.066 0.074 RESID 41 (L): C 176.119 176.119 177.618 -1.499 RESID 41 (L): CA 53.213 53.213 55.947 -2.734 RESID 41 (L): CB 41.092 41.092 41.736 -0.644 RESID 41 (L): H 7.692 7.692 8.197 -0.505 RESID 42 (G): N 109.595 109.595 106.359 3.236 RESID 42 (G): C 173.775 173.775 173.890 -0.115 RESID 42 (G): CA 44.409 44.409 45.171 -0.762 RESID 42 (G): H 7.896 7.896 7.493 0.403 RESID 43 (K): N 119.965 119.965 121.142 -1.177 RESID 43 (K): HA 4.737 4.737 4.637 0.100 RESID 43 (K): C 175.246 175.246 175.234 0.012 RESID 43 (K): CA 54.189 54.189 55.084 -0.895 RESID 43 (K): CB 33.208 33.208 34.427 -1.219 RESID 43 (K): H 8.104 8.104 8.191 -0.087 RESID 44 (T): N 114.199 114.199 112.645 1.554 RESID 44 (T): HA 4.773 4.773 4.674 0.099 RESID 44 (T): C 174.392 174.392 175.268 -0.876 RESID 44 (T): CA 58.348 58.348 60.279 -1.931 RESID 44 (T): CB 70.921 70.921 71.652 -0.731 RESID 44 (T): H 8.958 8.958 8.086 0.872 RESID 45 (G): N 109.657 109.657 112.309 -2.652 RESID 45 (G): C 175.330 175.330 174.927 0.403 RESID 45 (G): CA 45.315 45.315 46.712 -1.397 RESID 45 (G): H 8.885 8.885 8.664 0.221 RESID 46 (D): N 128.403 128.403 124.453 3.950 RESID 46 (D): HA 4.561 4.561 4.564 -0.003 RESID 46 (D): C 177.343 177.343 177.842 -0.499 RESID 46 (D): CA 55.829 55.829 56.688 -0.859 RESID 46 (D): CB 39.039 39.039 41.049 -2.010 RESID 46 (D): H 9.318 9.318 8.432 0.886 RESID 47 (D): N 121.367 121.367 119.340 2.027 RESID 47 (D): HA 4.668 4.668 4.452 0.216 RESID 47 (D): CA 55.545 55.545 57.287 -1.742 RESID 47 (D): CB 39.415 39.415 41.116 -1.701 RESID 47 (D): H 8.521 8.521 8.023 0.498 RESID 48 (A): N 123.210 123.210 122.424 0.786 RESID 48 (A): HA 3.940 3.940 4.064 -0.124 RESID 48 (A): CA 53.331 53.331 55.203 -1.872 RESID 48 (A): CB 16.036 16.036 18.583 -2.547 RESID 48 (A): H 7.262 7.262 7.557 -0.295 RESID 49 (R): N 120.088 120.088 119.738 0.350 RESID 49 (R): HA 4.126 4.126 4.000 0.126 RESID 49 (R): CA 57.876 57.876 59.189 -1.313 RESID 49 (R): CB 28.774 28.774 30.303 -1.530 RESID 49 (R): H 7.805 7.805 7.725 0.080 RESID 50 (A): N 121.061 121.061 121.120 -0.059 RESID 50 (A): HA 4.218 4.218 4.092 0.126 RESID 50 (A): CA 53.399 53.399 54.763 -1.364 RESID 50 (A): CB 16.672 16.672 18.023 -1.351 RESID 50 (A): H 8.387 8.387 8.255 0.132 RESID 51 (Y): N 119.264 119.264 121.326 -2.062 RESID 51 (Y): HA 4.231 4.231 4.012 0.219 RESID 51 (Y): C 178.335 178.335 177.641 0.694 RESID 51 (Y): CA 60.493 60.493 60.784 -0.291 RESID 51 (Y): CB 37.094 37.094 38.211 -1.117 RESID 51 (Y): H 8.095 8.095 8.664 -0.569 RESID 52 (A): N 124.002 124.002 120.119 3.883 RESID 52 (A): HA 3.899 3.899 3.748 0.151 RESID 52 (A): C 178.352 178.352 178.437 -0.085 RESID 52 (A): CA 54.394 54.394 54.561 -0.167 RESID 52 (A): CB 16.369 16.369 18.382 -2.013 RESID 52 (A): H 8.651 8.651 8.140 0.511 RESID 53 (L): N 116.593 116.593 113.564 3.029 RESID 53 (L): HA 4.301 4.301 4.166 0.135 RESID 53 (L): C 177.452 177.452 178.222 -0.770 RESID 53 (L): CA 55.412 55.412 56.316 -0.904 RESID 53 (L): CB 40.510 40.510 42.091 -1.581 RESID 53 (L): H 7.664 7.664 7.477 0.187 RESID 54 (T): N 110.998 110.998 111.576 -0.578 RESID 54 (T): HA 4.401 4.401 4.418 -0.017 RESID 54 (T): CA 61.997 61.997 62.624 -0.627 RESID 54 (T): CB 67.988 67.988 70.123 -2.135 RESID 54 (T): H 7.962 7.962 7.594 0.368 RESID 55 (V): N 123.907 123.907 121.775 2.132 RESID 55 (V): HA 3.869 3.869 3.886 -0.017 RESID 55 (V): CA 62.373 62.373 62.185 0.188 RESID 55 (V): CB 29.037 29.037 31.801 -2.764 RESID 55 (V): H 7.217 7.217 7.426 -0.209 RESID 56 (V): N 119.176 119.176 119.617 -0.441 RESID 56 (V): HA 4.300 4.300 3.995 0.305 RESID 56 (V): CA 55.363 55.363 63.038 -7.675 RESID 56 (V): CB 32.466 32.466 30.601 1.865 RESID 56 (V): H 7.474 7.474 7.188 0.286 RESID 57 (T): N 114.951 114.951 120.358 -5.407 RESID 57 (T): HA 4.509 4.509 4.325 0.184 RESID 57 (T): CA 60.698 60.698 63.082 -2.384 RESID 57 (T): CB 68.177 68.177 69.787 -1.610 RESID 57 (T): H 7.992 7.992 8.384 -0.392 RESID 58 (S): N 119.820 119.820 115.751 4.069 RESID 58 (S): HA 4.554 4.554 4.556 -0.002 RESID 58 (S): CA 57.409 57.409 58.624 -1.215 RESID 58 (S): CB 62.399 62.399 63.677 -1.278 RESID 58 (S): H 8.473 8.473 8.196 0.277 RESID 59 (D): N 122.199 122.199 119.063 3.136 RESID 59 (D): HA 4.762 4.762 5.168 -0.406 RESID 59 (D): C 175.459 175.459 174.414 1.045 RESID 59 (D): CA 52.469 52.469 53.566 -1.097 RESID 59 (D): CB 39.455 39.455 42.387 -2.932 RESID 59 (D): H 8.285 8.285 8.199 0.086 RESID 60 (F): HA 4.182 4.182 4.583 -0.401 RESID 60 (F): CA 59.253 59.253 59.433 -0.180 RESID 60 (F): CB 35.163 35.163 40.611 -5.448 RESID 63 (P): HA 4.606 4.606 4.266 0.340 RESID 63 (P): CA 55.716 55.716 63.200 -7.484 RESID 63 (P): CB 30.732 30.732 31.057 -0.325 RESID 64 (G): N 110.382 110.382 113.858 -3.476 RESID 64 (G): CA 44.280 44.280 45.660 -1.380 RESID 64 (G): H 8.706 8.706 8.190 0.516 RESID 65 (D): N 121.977 121.977 121.365 0.612 RESID 65 (D): HA 4.663 4.663 4.388 0.275 RESID 65 (D): CA 55.765 55.765 54.998 0.767 RESID 65 (D): CB 39.579 39.579 41.312 -1.733 RESID 65 (D): H 8.661 8.661 7.910 0.751 RESID 66 (E): N 120.065 120.065 117.483 2.582 RESID 66 (E): HA 4.437 4.437 3.951 0.486 RESID 66 (E): CA 57.520 57.520 56.932 0.588 RESID 66 (E): CB 27.598 27.598 29.895 -2.297 RESID 66 (E): H 8.643 8.643 8.155 0.488 RESID 67 (D): N 120.033 120.033 116.499 3.534 RESID 67 (D): HA 4.609 4.609 4.295 0.314 RESID 67 (D): CA 55.601 55.601 56.870 -1.269 RESID 67 (D): CB 39.106 39.106 39.648 -0.542 RESID 67 (D): H 8.272 8.272 8.616 -0.344 RESID 68 (V): N 123.206 123.206 120.117 3.089 RESID 68 (V): HA 3.817 3.817 3.701 0.116 RESID 68 (V): CA 65.715 65.715 66.958 -1.243 RESID 68 (V): CB 30.705 30.705 31.508 -0.803 RESID 68 (V): H 8.045 8.045 8.153 -0.108 RESID 69 (F): N 120.600 120.600 119.326 1.274 RESID 69 (F): HA 4.158 4.158 4.404 -0.246 RESID 69 (F): CA 61.013 61.013 61.353 -0.340 RESID 69 (F): CB 37.455 37.455 38.892 -1.437 RESID 69 (F): H 8.488 8.488 8.329 0.159 RESID 70 (R): N 117.820 117.820 120.320 -2.500 RESID 70 (R): HA 3.755 3.755 4.102 -0.347 RESID 70 (R): C 178.813 178.813 178.475 0.338 RESID 70 (R): CA 58.184 58.184 59.470 -1.286 RESID 70 (R): CB 28.899 28.899 29.646 -0.747 RESID 70 (R): H 8.611 8.611 8.535 0.076 RESID 71 (K): N 121.726 121.726 119.207 2.519 RESID 71 (K): HA 4.253 4.253 4.101 0.152 RESID 71 (K): C 177.020 177.020 179.072 -2.052 RESID 71 (K): CA 58.490 58.490 59.101 -0.611 RESID 71 (K): CB 31.216 31.216 31.653 -0.437 RESID 71 (K): H 7.686 7.686 8.219 -0.533 RESID 72 (L): N 119.355 119.355 120.728 -1.373 RESID 72 (L): HA 4.051 4.051 3.998 0.053 RESID 72 (L): C 177.378 177.378 178.489 -1.111 RESID 72 (L): CA 56.317 56.317 57.863 -1.546 RESID 72 (L): CB 41.148 41.148 41.781 -0.633 RESID 72 (L): H 8.215 8.215 7.542 0.673 RESID 73 (A): N 121.106 121.106 119.908 1.198 RESID 73 (A): HA 3.767 3.767 3.785 -0.018 RESID 73 (A): C 179.644 179.644 178.866 0.778 RESID 73 (A): CA 53.263 53.263 54.454 -1.191 RESID 73 (A): CB 15.930 15.930 17.751 -1.821 RESID 73 (A): H 9.143 9.143 8.110 1.033 RESID 74 (A): N 119.383 119.383 121.751 -2.368 RESID 74 (A): HA 4.384 4.384 3.954 0.430 RESID 74 (A): C 179.752 179.752 179.615 0.137 RESID 74 (A): CA 53.524 53.524 54.473 -0.949 RESID 74 (A): CB 17.094 17.094 18.457 -1.363 RESID 74 (A): H 7.403 7.403 7.497 -0.094 RESID 75 (D): N 120.226 120.226 119.436 0.790 RESID 75 (D): HA 4.523 4.523 4.406 0.117 RESID 75 (D): C 177.704 177.704 177.199 0.505 RESID 75 (D): CA 55.312 55.312 56.771 -1.459 RESID 75 (D): CB 38.326 38.326 41.205 -2.879 RESID 75 (D): H 8.536 8.536 8.135 0.401 RESID 76 (L): N 115.468 115.468 117.809 -2.341 RESID 76 (L): HA 4.392 4.392 4.457 -0.065 RESID 76 (L): C 174.790 174.790 175.180 -0.390 RESID 76 (L): CA 52.624 52.624 53.145 -0.521 RESID 76 (L): CB 39.594 39.594 43.121 -3.527 RESID 76 (L): H 8.612 8.612 8.038 0.574 RESID 77 (E): N 124.725 124.725 121.613 3.112 RESID 77 (E): HA 4.343 4.343 4.043 0.300 RESID 77 (E): C 176.953 176.953 177.018 -0.065 RESID 77 (E): CA 57.345 57.345 58.273 -0.928 RESID 77 (E): CB 27.555 27.555 29.296 -1.741 RESID 77 (E): H 7.158 7.158 7.244 -0.086 RESID 78 (G): N 118.105 118.105 114.194 3.911 RESID 78 (G): C 173.075 173.075 175.083 -2.008 RESID 78 (G): CA 44.269 44.269 45.564 -1.295 RESID 78 (G): H 9.392 9.392 8.877 0.515 RESID 79 (K): N 120.237 120.237 118.004 2.233 RESID 79 (K): HA 4.663 4.663 4.636 0.027 RESID 79 (K): C 175.050 175.050 175.341 -0.291 RESID 79 (K): CA 54.683 54.683 55.209 -0.526 RESID 79 (K): CB 33.435 33.435 33.282 0.153 RESID 79 (K): H 8.809 8.809 8.310 0.499 RESID 80 (A): N 121.135 121.135 122.635 -1.500 RESID 80 (A): HA 4.893 4.893 4.713 0.180 RESID 80 (A): C 174.051 174.051 175.018 -0.967 RESID 80 (A): CA 50.289 50.289 51.544 -1.255 RESID 80 (A): CB 20.483 20.483 21.107 -0.624 RESID 80 (A): H 8.169 8.169 7.524 0.645 RESID 81 (D): N 121.569 121.569 118.030 3.539 RESID 81 (D): HA 4.898 4.898 5.037 -0.139 RESID 81 (D): CA 50.397 50.397 53.508 -3.111 RESID 81 (D): CB 40.401 40.401 44.287 -3.886 RESID 81 (D): H 8.330 8.330 8.377 -0.047 RESID 82 (E): N 119.843 119.843 120.207 -0.364 RESID 82 (E): HA 4.185 4.185 4.549 -0.364 RESID 82 (E): C 177.350 177.350 177.855 -0.505 RESID 82 (E): CA 59.676 59.676 59.208 0.468 RESID 82 (E): CB 27.893 27.893 30.098 -2.205 RESID 82 (E): H 8.923 8.923 8.855 0.068 RESID 83 (E): N 119.348 119.348 115.746 3.602 RESID 83 (E): HA 4.177 4.177 4.535 -0.358 RESID 83 (E): C 178.794 178.794 177.306 1.488 RESID 83 (E): CA 59.082 59.082 56.819 2.263 RESID 83 (E): CB 28.879 28.879 30.007 -1.128 RESID 83 (E): H 8.832 8.832 8.536 0.296 RESID 84 (T): N 119.892 119.892 116.291 3.601 RESID 84 (T): HA 4.140 4.140 4.240 -0.100 RESID 84 (T): C 176.165 176.165 176.610 -0.445 RESID 84 (T): CA 65.721 65.721 65.565 0.156 RESID 84 (T): CB 66.751 66.751 69.499 -2.748 RESID 84 (T): H 8.576 8.576 7.658 0.918 RESID 85 (I): N 123.655 123.655 121.557 2.098 RESID 85 (I): HA 3.819 3.819 3.699 0.120 RESID 85 (I): C 174.809 174.809 176.319 -1.510 RESID 85 (I): CA 64.891 64.891 65.541 -0.650 RESID 85 (I): CB 37.797 37.797 37.791 0.006 RESID 85 (I): H 8.572 8.572 7.872 0.700 RESID 86 (R): N 119.670 119.670 119.076 0.594 RESID 86 (R): HA 4.186 4.186 2.896 1.290 RESID 86 (R): CA 58.766 58.766 58.446 0.320 RESID 86 (R): CB 28.165 28.165 29.149 -0.984 RESID 86 (R): H 9.092 9.092 8.537 0.555 RESID 87 (A): N 121.431 121.431 118.921 2.510 RESID 87 (A): HA 4.307 4.307 4.353 -0.046 RESID 87 (A): CA 53.558 53.558 52.611 0.947 RESID 87 (A): CB 16.382 16.382 18.589 -2.207 RESID 87 (A): H 8.242 8.242 7.502 0.740 RESID 88 (K): N 122.742 122.742 118.913 3.829 RESID 88 (K): HA 4.011 4.011 4.162 -0.151 RESID 88 (K): CA 55.172 55.172 57.622 -2.450 RESID 88 (K): CB 29.078 29.078 32.897 -3.819 RESID 88 (K): H 8.182 8.182 7.431 0.751 RESID 89 (M): N 118.686 118.686 117.157 1.529 RESID 89 (M): HA 3.854 3.854 4.104 -0.251 RESID 89 (M): CA 59.175 59.175 58.621 0.554 RESID 89 (M): CB 31.697 31.697 32.402 -0.705 RESID 89 (M): H 8.504 8.504 7.362 1.142 RESID 90 (V): N 120.987 120.987 116.927 4.060 RESID 90 (V): HA 3.853 3.853 3.730 0.123 RESID 90 (V): C 178.017 178.017 178.595 -0.578 RESID 90 (V): CA 64.868 64.868 65.236 -0.368 RESID 90 (V): CB 31.054 31.054 31.246 -0.192 RESID 90 (V): H 7.573 7.573 7.790 -0.217 RESID 91 (E): N 124.236 124.236 120.458 3.778 RESID 91 (E): HA 3.802 3.802 4.002 -0.200 RESID 91 (E): C 177.612 177.612 179.187 -1.575 RESID 91 (E): CA 58.414 58.414 59.393 -0.979 RESID 91 (E): CB 30.606 30.606 29.360 1.246 RESID 91 (E): H 8.494 8.494 7.611 0.883 RESID 92 (L): N 114.818 114.818 117.967 -3.149 RESID 92 (L): HA 4.336 4.336 4.236 0.100 RESID 92 (L): C 177.928 177.928 178.175 -0.247 RESID 92 (L): CA 56.351 56.351 55.803 0.548 RESID 92 (L): CB 39.780 39.780 41.017 -1.237 RESID 92 (L): H 8.833 8.833 7.531 1.302 RESID 93 (R): N 123.398 123.398 121.199 2.199 RESID 93 (R): HA 3.997 3.997 3.790 0.207 RESID 93 (R): C 176.350 176.350 177.872 -1.522 RESID 93 (R): CA 58.848 58.848 59.743 -0.895 RESID 93 (R): CB 28.592 28.592 30.049 -1.457 RESID 93 (R): H 7.746 7.746 7.677 0.069 RESID 94 (A): N 122.480 122.480 119.714 2.766 RESID 94 (A): HA 4.261 4.261 4.132 0.129 RESID 94 (A): C 179.805 179.805 179.373 0.432 RESID 94 (A): CA 54.529 54.529 55.115 -0.586 RESID 94 (A): CB 16.423 16.423 18.139 -1.716 RESID 94 (A): H 7.322 7.322 7.888 -0.566 RESID 95 (T): N 116.936 116.936 115.975 0.961 RESID 95 (T): HA 4.045 4.045 4.073 -0.028 RESID 95 (T): C 175.007 175.007 176.432 -1.425 RESID 95 (T): CA 64.868 64.868 66.185 -1.317 RESID 95 (T): CB 67.633 67.633 68.556 -0.923 RESID 95 (T): H 8.275 8.275 8.218 0.057 RESID 96 (A): N 123.969 123.969 123.733 0.236 RESID 96 (A): HA 3.904 3.904 4.033 -0.129 RESID 96 (A): C 178.184 178.184 179.327 -1.143 RESID 96 (A): CA 54.098 54.098 55.223 -1.125 RESID 96 (A): CB 18.118 18.118 18.375 -0.257 RESID 96 (A): H 8.688 8.688 8.253 0.435 RESID 97 (R): N 117.393 117.393 117.911 -0.518 RESID 97 (R): HA 3.857 3.857 4.138 -0.281 RESID 97 (R): C 176.770 176.770 178.448 -1.678 RESID 97 (R): CA 58.669 58.669 58.978 -0.309 RESID 97 (R): CB 28.932 28.932 29.692 -0.760 RESID 97 (R): H 8.073 8.073 7.648 0.425 RESID 98 (E): N 118.029 118.029 120.357 -2.328 RESID 98 (E): HA 4.180 4.180 3.967 0.213 RESID 98 (E): C 178.865 178.865 179.074 -0.209 RESID 98 (E): CA 57.867 57.867 59.330 -1.463 RESID 98 (E): CB 27.704 27.704 29.340 -1.636 RESID 98 (E): H 7.896 7.896 7.787 0.109 RESID 99 (Q): N 119.735 119.735 117.582 2.153 RESID 99 (Q): HA 4.185 4.185 4.073 0.112 RESID 99 (Q): C 178.146 178.146 178.658 -0.512 RESID 99 (Q): CA 57.748 57.748 58.757 -1.009 RESID 99 (Q): CB 27.529 27.529 28.643 -1.114 RESID 99 (Q): H 8.320 8.320 8.058 0.262 RESID 100 (I): N 119.676 119.676 118.787 0.889 RESID 100 (I): HA 3.993 3.993 3.968 0.025 RESID 100 (I): C 178.315 178.315 177.909 0.406 RESID 100 (I): CA 60.935 60.935 62.571 -1.636 RESID 100 (I): CB 34.935 34.935 37.475 -2.540 RESID 100 (I): H 8.398 8.398 7.531 0.867 RESID 101 (I): N 120.600 120.600 117.645 2.955 RESID 101 (I): HA 4.027 4.027 3.704 0.323 RESID 101 (I): C 177.006 177.006 177.620 -0.614 RESID 101 (I): CA 62.382 62.382 63.580 -1.198 RESID 101 (I): CB 36.195 36.195 37.370 -1.175 RESID 101 (I): H 8.350 8.350 7.257 1.093 RESID 102 (S): N 116.172 116.172 114.979 1.193 RESID 102 (S): HA 4.589 4.589 4.405 0.184 RESID 102 (S): C 173.845 173.845 174.986 -1.141 RESID 102 (S): CA 58.735 58.735 60.394 -1.659 RESID 102 (S): CB 62.254 62.254 64.237 -1.983 RESID 102 (S): H 7.896 7.896 7.731 0.165 RESID 103 (E): N 122.642 122.642 120.990 1.652 RESID 103 (E): HA 4.473 4.473 4.536 -0.063 RESID 103 (E): C 175.095 175.095 175.616 -0.521 RESID 103 (E): CA 55.006 55.006 54.749 0.257 RESID 103 (E): CB 28.770 28.770 29.840 -1.070 RESID 103 (E): H 7.780 7.780 7.870 -0.090 N HA C CA CB H RESID 7 (R): -0.621 -0.045 0.451 0.101 -1.797 0.050 RESID 8 (E): 0.001 0.023 -0.374 -0.751 -2.105 -0.329 RESID 9 (R): 4.280 -0.097 1.720 0.101 -2.638 0.412 RESID 10 (A): 0.813 0.135 2.835 -0.345 -0.733 -0.127 RESID 11 (H): 0.686 -0.028 1.265 0.525 -3.691 0.624 RESID 12 (E): 3.401 0.401 0.952 -0.140 0.930 0.341 RESID 13 (A): 0.944 0.244 1.013 0.007 -0.651 0.070 RESID 14 (K): 2.761 -0.196 -1.164 0.738 -1.911 0.034 RESID 15 (F): -2.186 0.268 -0.994 -1.918 -0.302 -0.351 RESID 16 (A): 3.372 0.043 0.417 -0.751 -1.206 0.188 RESID 17 (H): -2.184 0.097 ----- -1.589 -5.034 0.317 RESID 18 (D): 0.964 0.320 ----- -2.199 -1.333 -0.217 RESID 19 (A): 5.718 0.045 ----- 0.599 -2.354 0.486 RESID 20 (E): -0.465 0.066 ----- -1.910 -1.331 -0.383 RESID 21 (L): 6.368 0.032 ----- -0.871 -1.260 -0.133 RESID 22 (N): 1.740 1.395 ----- 1.075 -1.317 1.022 RESID 23 (F): -0.004 0.142 ----- 0.004 -1.282 0.008 RESID 24 (K): 2.871 0.379 0.615 -1.337 0.120 0.887 RESID 25 (A): 0.487 -0.108 -2.008 -0.752 -2.179 1.088 RESID 26 (E): 5.281 -0.034 0.644 -0.380 -0.613 0.242 RESID 27 (A): 1.954 -0.265 2.718 2.465 -2.880 0.606 RESID 28 (R): 0.928 0.222 -2.019 -1.761 -1.655 -0.072 RESID 29 (R): 2.594 -0.255 ----- -1.227 -0.567 0.587 RESID 30 (N): 5.725 -0.028 -0.823 0.004 -2.678 -0.100 RESID 31 (R): 2.465 0.148 0.044 -0.296 -2.550 0.386 RESID 32 (L): 2.957 -0.173 2.491 0.372 -0.145 1.202 RESID 33 (L): 4.819 0.074 -0.361 -0.113 0.639 1.749 RESID 34 (G): 3.181 ----- -1.258 -1.279 ----- 0.877 RESID 35 (E): 1.463 0.009 0.079 0.943 -1.793 1.170 RESID 36 (W): 2.941 0.339 -0.024 -1.534 -3.080 0.882 RESID 37 (A): 2.932 0.302 -1.728 -0.922 0.663 1.451 RESID 38 (A): -1.598 -0.184 -1.035 -1.444 -0.952 0.049 RESID 39 (G): -2.519 ----- 1.147 -1.460 ----- -0.022 RESID 40 (L): 3.842 0.156 -0.385 -1.123 -0.812 0.292 RESID 41 (L): 0.646 0.074 -1.499 -2.734 -0.644 -0.505 RESID 42 (G): 3.236 ----- -0.115 -0.762 ----- 0.403 RESID 43 (K): -1.177 0.100 0.012 -0.895 -1.219 -0.087 RESID 44 (T): 1.554 0.099 -0.876 -1.931 -0.731 0.872 RESID 45 (G): -2.652 ----- 0.403 -1.397 ----- 0.221 RESID 46 (D): 3.950 -0.003 -0.499 -0.859 -2.010 0.886 RESID 47 (D): 2.027 0.216 ----- -1.742 -1.701 0.498 RESID 48 (A): 0.786 -0.124 ----- -1.872 -2.547 -0.295 RESID 49 (R): 0.350 0.126 ----- -1.313 -1.530 0.080 RESID 50 (A): -0.059 0.126 ----- -1.364 -1.351 0.132 RESID 51 (Y): -2.062 0.219 0.694 -0.291 -1.117 -0.569 RESID 52 (A): 3.883 0.151 -0.085 -0.167 -2.013 0.511 RESID 53 (L): 3.029 0.135 -0.770 -0.904 -1.581 0.187 RESID 54 (T): -0.578 -0.017 ----- -0.627 -2.135 0.368 RESID 55 (V): 2.132 -0.017 ----- 0.188 -2.764 -0.209 RESID 56 (V): -0.441 0.305 ----- -7.675 1.865 0.286 RESID 57 (T): -5.407 0.184 ----- -2.384 -1.610 -0.392 RESID 58 (S): 4.069 -0.002 ----- -1.215 -1.278 0.277 RESID 59 (D): 3.136 -0.406 1.045 -1.097 -2.932 0.086 RESID 60 (F): ----- -0.401 ----- -0.180 -5.448 ----- RESID 63 (P): ----- 0.340 ----- -7.484 -0.325 ----- RESID 64 (G): -3.476 ----- ----- -1.380 ----- 0.516 RESID 65 (D): 0.612 0.275 ----- 0.767 -1.733 0.751 RESID 66 (E): 2.582 0.486 ----- 0.588 -2.297 0.488 RESID 67 (D): 3.534 0.314 ----- -1.269 -0.542 -0.344 RESID 68 (V): 3.089 0.116 ----- -1.243 -0.803 -0.108 RESID 69 (F): 1.274 -0.246 ----- -0.340 -1.437 0.159 RESID 70 (R): -2.500 -0.347 0.338 -1.286 -0.747 0.076 RESID 71 (K): 2.519 0.152 -2.052 -0.611 -0.437 -0.533 RESID 72 (L): -1.373 0.053 -1.111 -1.546 -0.633 0.673 RESID 73 (A): 1.198 -0.018 0.778 -1.191 -1.821 1.033 RESID 74 (A): -2.368 0.430 0.137 -0.949 -1.363 -0.094 RESID 75 (D): 0.790 0.117 0.505 -1.459 -2.879 0.401 RESID 76 (L): -2.341 -0.065 -0.390 -0.521 -3.527 0.574 RESID 77 (E): 3.112 0.300 -0.065 -0.928 -1.741 -0.086 RESID 78 (G): 3.911 ----- -2.008 -1.295 ----- 0.515 RESID 79 (K): 2.233 0.027 -0.291 -0.526 0.153 0.499 RESID 80 (A): -1.500 0.180 -0.967 -1.255 -0.624 0.645 RESID 81 (D): 3.539 -0.139 ----- -3.111 -3.886 -0.047 RESID 82 (E): -0.364 -0.364 -0.505 0.468 -2.205 0.068 RESID 83 (E): 3.602 -0.358 1.488 2.263 -1.128 0.296 RESID 84 (T): 3.601 -0.100 -0.445 0.156 -2.748 0.918 RESID 85 (I): 2.098 0.120 -1.510 -0.650 0.006 0.700 RESID 86 (R): 0.594 1.290 ----- 0.320 -0.984 0.555 RESID 87 (A): 2.510 -0.046 ----- 0.947 -2.207 0.740 RESID 88 (K): 3.829 -0.151 ----- -2.450 -3.819 0.751 RESID 89 (M): 1.529 -0.251 ----- 0.554 -0.705 1.142 RESID 90 (V): 4.060 0.123 -0.578 -0.368 -0.192 -0.217 RESID 91 (E): 3.778 -0.200 -1.575 -0.979 1.246 0.883 RESID 92 (L): -3.149 0.100 -0.247 0.548 -1.237 1.302 RESID 93 (R): 2.199 0.207 -1.522 -0.895 -1.457 0.069 RESID 94 (A): 2.766 0.129 0.432 -0.586 -1.716 -0.566 RESID 95 (T): 0.961 -0.028 -1.425 -1.317 -0.923 0.057 RESID 96 (A): 0.236 -0.129 -1.143 -1.125 -0.257 0.435 RESID 97 (R): -0.518 -0.281 -1.678 -0.309 -0.760 0.425 RESID 98 (E): -2.328 0.213 -0.209 -1.463 -1.636 0.109 RESID 99 (Q): 2.153 0.112 -0.512 -1.009 -1.114 0.262 RESID 100 (I): 0.889 0.025 0.406 -1.636 -2.540 0.867 RESID 101 (I): 2.955 0.323 -0.614 -1.198 -1.175 1.093 RESID 102 (S): 1.193 0.184 -1.141 -1.659 -1.983 0.165 RESID 103 (E): 1.652 -0.063 -0.521 0.257 -1.070 -0.090 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 94 Average Difference: -1.426 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 90 Average Difference: -0.080 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 65 Average Difference: 0.214 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 96 Average Difference: 0.847 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 90 Average Difference: 1.463 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 94 Average Difference: -0.338 +/- 0.488 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 117.066 5.482 RESID 4 (F): HA 4.680 4.680 4.087 0.593 RESID 4 (F): CA 57.087 57.087 58.225 -1.138 RESID 4 (F): CB 38.126 38.126 36.328 1.798 RESID 4 (F): H 8.328 8.328 7.836 0.492 RESID 7 (R): N 121.962 121.962 122.685 -0.723 RESID 7 (R): HA 4.265 4.265 4.636 -0.371 RESID 7 (R): C 176.683 176.683 175.875 0.808 RESID 7 (R): CA 56.502 56.502 55.468 1.034 RESID 7 (R): CB 28.840 28.840 29.624 -0.784 RESID 7 (R): H 8.339 8.339 8.577 -0.238 RESID 8 (E): N 121.095 121.095 119.974 1.121 RESID 8 (E): HA 4.233 4.233 4.070 0.163 RESID 8 (E): C 176.964 176.964 177.168 -0.204 RESID 8 (E): CA 57.517 57.517 57.933 -0.416 RESID 8 (E): CB 27.744 27.744 30.110 -2.366 RESID 8 (E): H 8.384 8.384 8.352 0.032 RESID 9 (R): N 121.320 121.320 118.510 2.810 RESID 9 (R): HA 4.310 4.310 4.132 0.178 RESID 9 (R): C 176.563 176.563 175.733 0.830 RESID 9 (R): CA 56.233 56.233 56.514 -0.281 RESID 9 (R): CB 28.977 28.977 30.188 -1.211 RESID 9 (R): H 8.291 8.291 7.902 0.389 RESID 10 (A): N 123.900 123.900 118.979 4.921 RESID 10 (A): HA 4.333 4.333 4.113 0.220 RESID 10 (A): C 178.129 178.129 177.169 0.960 RESID 10 (A): CA 52.348 52.348 52.687 -0.339 RESID 10 (A): CB 17.396 17.396 17.410 -0.014 RESID 10 (A): H 8.225 8.225 8.389 -0.164 RESID 11 (H): N 117.829 117.829 113.111 4.718 RESID 11 (H): HA 4.740 4.740 4.484 0.256 RESID 11 (H): C 175.013 175.013 175.542 -0.529 RESID 11 (H): CA 55.041 55.041 55.933 -0.892 RESID 11 (H): CB 27.391 27.391 29.878 -2.487 RESID 11 (H): H 8.500 8.500 8.285 0.215 RESID 12 (E): N 121.398 121.398 120.141 1.257 RESID 12 (E): HA 4.326 4.326 4.084 0.242 RESID 12 (E): C 176.808 176.808 175.906 0.902 RESID 12 (E): CA 56.517 56.517 56.782 -0.265 RESID 12 (E): CB 28.289 28.289 27.665 0.624 RESID 12 (E): H 8.456 8.456 8.368 0.088 RESID 13 (A): N 124.231 124.231 125.383 -1.152 RESID 13 (A): HA 4.309 4.309 3.906 0.403 RESID 13 (A): C 178.197 178.197 177.817 0.380 RESID 13 (A): CA 53.511 53.511 53.670 -0.159 RESID 13 (A): CB 17.174 17.174 17.885 -0.711 RESID 13 (A): H 8.444 8.444 8.545 -0.101 RESID 14 (K): N 120.159 120.159 118.515 1.644 RESID 14 (K): HA 4.257 4.257 4.312 -0.055 RESID 14 (K): C 176.757 176.757 177.974 -1.217 RESID 14 (K): CA 56.461 56.461 57.300 -0.839 RESID 14 (K): CB 31.191 31.191 32.343 -1.152 RESID 14 (K): H 8.136 8.136 7.625 0.511 RESID 15 (F): N 118.588 118.588 119.051 -0.463 RESID 15 (F): HA 4.527 4.527 4.304 0.223 RESID 15 (F): C 175.635 175.635 176.871 -1.236 RESID 15 (F): CA 57.992 57.992 59.898 -1.905 RESID 15 (F): CB 37.908 37.908 38.403 -0.495 RESID 15 (F): H 7.998 7.998 7.919 0.079 RESID 16 (A): N 122.847 122.847 119.284 3.563 RESID 16 (A): HA 4.317 4.317 4.329 -0.012 RESID 16 (A): C 177.641 177.641 177.104 0.537 RESID 16 (A): CA 52.317 52.317 52.631 -0.314 RESID 16 (A): CB 17.378 17.378 19.561 -2.183 RESID 16 (A): H 8.172 8.172 8.174 -0.002 RESID 17 (H): N 115.904 115.904 117.462 -1.558 RESID 17 (H): HA 4.839 4.839 4.709 0.130 RESID 17 (H): CA 54.594 54.594 56.050 -1.456 RESID 17 (H): CB 27.532 27.532 32.660 -5.128 RESID 17 (H): H 8.218 8.218 7.975 0.243 RESID 18 (D): N 121.432 121.432 118.424 3.008 RESID 18 (D): HA 4.758 4.758 4.427 0.331 RESID 18 (D): CA 53.004 53.004 54.879 -1.875 RESID 18 (D): CB 39.571 39.571 41.150 -1.579 RESID 18 (D): H 8.103 8.103 7.775 0.328 RESID 19 (A): N 126.628 126.628 122.175 4.453 RESID 19 (A): HA 4.303 4.303 4.377 -0.074 RESID 19 (A): CA 53.177 53.177 53.615 -0.438 RESID 19 (A): CB 17.231 17.231 19.648 -2.417 RESID 19 (A): H 8.588 8.588 8.194 0.394 RESID 20 (E): N 119.826 119.826 120.416 -0.590 RESID 20 (E): HA 4.314 4.314 4.100 0.214 RESID 20 (E): CA 57.403 57.403 60.023 -2.620 RESID 20 (E): CB 27.780 27.780 28.916 -1.136 RESID 20 (E): H 8.391 8.391 8.815 -0.424 RESID 21 (L): N 122.268 122.268 117.828 4.440 RESID 21 (L): HA 4.179 4.179 4.324 -0.145 RESID 21 (L): CA 56.531 56.531 57.297 -0.766 RESID 21 (L): CB 40.255 40.255 40.730 -0.475 RESID 21 (L): H 8.134 8.134 8.262 -0.128 RESID 22 (N): N 118.005 118.005 118.344 -0.339 RESID 22 (N): HA 4.665 4.665 4.096 0.569 RESID 22 (N): CA 55.493 55.493 56.517 -1.024 RESID 22 (N): CB 37.084 37.084 38.354 -1.270 RESID 22 (N): H 8.456 8.456 7.913 0.543 RESID 23 (F): N 121.379 121.379 119.939 1.440 RESID 23 (F): HA 4.509 4.509 4.096 0.413 RESID 23 (F): CA 59.496 59.496 61.504 -2.008 RESID 23 (F): CB 37.380 37.380 38.996 -1.616 RESID 23 (F): H 8.453 8.453 8.830 -0.377 RESID 24 (K): N 120.674 120.674 118.570 2.104 RESID 24 (K): HA 4.191 4.191 3.983 0.208 RESID 24 (K): C 179.309 179.309 179.204 0.105 RESID 24 (K): CA 58.132 58.132 59.612 -1.480 RESID 24 (K): CB 31.828 31.828 32.497 -0.669 RESID 24 (K): H 8.504 8.504 7.577 0.927 RESID 25 (A): N 123.584 123.584 121.370 2.214 RESID 25 (A): HA 4.146 4.146 4.146 -0.000 RESID 25 (A): C 178.243 178.243 178.780 -0.537 RESID 25 (A): CA 53.760 53.760 54.323 -0.563 RESID 25 (A): CB 16.827 16.827 18.070 -1.243 RESID 25 (A): H 8.841 8.841 8.188 0.653 RESID 26 (E): N 122.239 122.239 119.689 2.550 RESID 26 (E): HA 4.083 4.083 3.980 0.103 RESID 26 (E): C 177.265 177.265 177.286 -0.021 RESID 26 (E): CA 57.850 57.850 59.258 -1.408 RESID 26 (E): CB 28.891 28.891 29.651 -0.760 RESID 26 (E): H 8.482 8.482 8.628 -0.146 RESID 27 (A): N 122.124 122.124 119.457 2.667 RESID 27 (A): HA 4.352 4.352 4.485 -0.133 RESID 27 (A): C 180.552 180.552 177.453 3.099 RESID 27 (A): CA 53.519 53.519 52.661 0.858 RESID 27 (A): CB 16.410 16.410 18.662 -2.252 RESID 27 (A): H 8.043 8.043 7.550 0.493 RESID 28 (R): N 120.375 120.375 115.992 4.383 RESID 28 (R): HA 4.441 4.441 4.445 -0.004 RESID 28 (R): C 176.309 176.309 177.473 -1.164 RESID 28 (R): CA 55.369 55.369 55.727 -0.358 RESID 28 (R): CB 28.480 28.480 29.334 -0.854 RESID 28 (R): H 8.101 8.101 7.448 0.653 RESID 29 (R): N 122.734 122.734 119.449 3.285 RESID 29 (R): HA 3.743 3.743 4.095 -0.352 RESID 29 (R): CA 58.672 58.672 58.696 -0.024 RESID 29 (R): CB 29.051 29.051 29.561 -0.510 RESID 29 (R): H 8.901 8.901 8.420 0.481 RESID 30 (N): N 119.961 119.961 115.674 4.287 RESID 30 (N): HA 4.634 4.634 4.916 -0.282 RESID 30 (N): C 175.888 175.888 176.112 -0.224 RESID 30 (N): CA 55.147 55.147 54.120 1.027 RESID 30 (N): CB 35.418 35.418 39.510 -4.092 RESID 30 (N): H 8.429 8.429 8.458 -0.029 RESID 31 (R): N 123.400 123.400 121.927 1.473 RESID 31 (R): HA 4.282 4.282 4.359 -0.077 RESID 31 (R): C 177.804 177.804 177.204 0.600 RESID 31 (R): CA 58.132 58.132 57.945 0.187 RESID 31 (R): CB 27.636 27.636 29.385 -1.749 RESID 31 (R): H 8.052 8.052 7.658 0.394 RESID 32 (L): N 119.872 119.872 115.060 4.812 RESID 32 (L): HA 4.318 4.318 4.769 -0.451 RESID 32 (L): C 180.602 180.602 176.744 3.858 RESID 32 (L): CA 56.471 56.471 54.463 2.008 RESID 32 (L): CB 40.558 40.558 42.347 -1.789 RESID 32 (L): H 8.752 8.752 7.563 1.189 RESID 33 (L): N 124.468 124.468 122.113 2.355 RESID 33 (L): HA 4.301 4.301 4.298 0.003 RESID 33 (L): C 177.992 177.992 178.644 -0.652 RESID 33 (L): CA 56.482 56.482 57.718 -1.236 RESID 33 (L): CB 41.626 41.626 41.806 -0.180 RESID 33 (L): H 9.273 9.273 8.148 1.125 RESID 34 (G): N 109.045 109.045 107.031 2.014 RESID 34 (G): C 174.530 174.530 175.693 -1.163 RESID 34 (G): CA 45.447 45.447 47.724 -2.277 RESID 34 (G): H 8.907 8.907 8.827 0.080 RESID 35 (E): N 123.414 123.414 120.153 3.261 RESID 35 (E): HA 4.177 4.177 4.238 -0.061 RESID 35 (E): C 178.866 178.866 177.962 0.904 RESID 35 (E): CA 59.564 59.564 58.523 1.041 RESID 35 (E): CB 27.692 27.692 29.009 -1.317 RESID 35 (E): H 8.935 8.935 8.858 0.077 RESID 36 (W): N 124.774 124.774 122.260 2.514 RESID 36 (W): HA 4.604 4.604 4.500 0.104 RESID 36 (W): C 177.618 177.618 177.275 0.343 RESID 36 (W): CA 58.867 58.867 59.930 -1.063 RESID 36 (W): CB 26.021 26.021 29.815 -3.794 RESID 36 (W): H 8.531 8.531 7.495 1.036 RESID 37 (A): N 123.777 123.777 121.439 2.338 RESID 37 (A): HA 3.403 3.403 3.152 0.251 RESID 37 (A): C 177.427 177.427 179.054 -1.627 RESID 37 (A): CA 53.148 53.148 54.392 -1.244 RESID 37 (A): CB 18.440 18.440 18.023 0.418 RESID 37 (A): H 9.141 9.141 7.930 1.211 RESID 38 (A): N 119.259 119.259 121.222 -1.963 RESID 38 (A): HA 3.523 3.523 3.660 -0.137 RESID 38 (A): C 178.670 178.670 179.353 -0.683 RESID 38 (A): CA 53.882 53.882 55.149 -1.267 RESID 38 (A): CB 17.083 17.083 18.113 -1.030 RESID 38 (A): H 8.788 8.788 8.753 0.035 RESID 39 (G): N 104.011 104.011 104.835 -0.824 RESID 39 (G): C 177.232 177.232 176.179 1.053 RESID 39 (G): CA 45.519 45.519 46.386 -0.867 RESID 39 (G): H 7.756 7.756 8.226 -0.470 RESID 40 (L): N 125.340 125.340 120.594 4.746 RESID 40 (L): HA 4.111 4.111 4.038 0.073 RESID 40 (L): C 178.203 178.203 177.889 0.314 RESID 40 (L): CA 56.123 56.123 56.316 -0.193 RESID 40 (L): CB 40.764 40.764 41.811 -1.047 RESID 40 (L): H 7.511 7.511 7.103 0.408 RESID 41 (L): N 117.234 117.234 115.574 1.660 RESID 41 (L): HA 4.139 4.139 4.101 0.038 RESID 41 (L): C 176.119 176.119 177.504 -1.385 RESID 41 (L): CA 53.213 53.213 55.062 -1.849 RESID 41 (L): CB 41.092 41.092 41.740 -0.649 RESID 41 (L): H 7.692 7.692 7.685 0.007 RESID 42 (G): N 109.595 109.595 105.623 3.972 RESID 42 (G): C 173.775 173.775 174.535 -0.760 RESID 42 (G): CA 44.409 44.409 45.357 -0.948 RESID 42 (G): H 7.896 7.896 7.529 0.367 RESID 43 (K): N 119.965 119.965 122.299 -2.334 RESID 43 (K): HA 4.737 4.737 4.121 0.616 RESID 43 (K): C 175.246 175.246 175.591 -0.345 RESID 43 (K): CA 54.189 54.189 57.041 -2.852 RESID 43 (K): CB 33.208 33.208 32.595 0.613 RESID 43 (K): H 8.104 8.104 7.847 0.257 RESID 44 (T): N 114.199 114.199 113.852 0.347 RESID 44 (T): HA 4.773 4.773 4.535 0.238 RESID 44 (T): C 174.392 174.392 174.914 -0.522 RESID 44 (T): CA 58.348 58.348 60.192 -1.844 RESID 44 (T): CB 70.921 70.921 72.117 -1.196 RESID 44 (T): H 8.958 8.958 8.103 0.855 RESID 45 (G): N 109.657 109.657 114.021 -4.364 RESID 45 (G): C 175.330 175.330 174.809 0.521 RESID 45 (G): CA 45.315 45.315 45.596 -0.281 RESID 45 (G): H 8.885 8.885 8.530 0.355 RESID 46 (D): N 128.403 128.403 124.753 3.650 RESID 46 (D): HA 4.561 4.561 4.542 0.019 RESID 46 (D): C 177.343 177.343 177.669 -0.326 RESID 46 (D): CA 55.829 55.829 56.718 -0.889 RESID 46 (D): CB 39.039 39.039 40.851 -1.812 RESID 46 (D): H 9.318 9.318 8.658 0.660 RESID 47 (D): N 121.367 121.367 120.363 1.004 RESID 47 (D): HA 4.668 4.668 4.463 0.205 RESID 47 (D): CA 55.545 55.545 57.656 -2.111 RESID 47 (D): CB 39.415 39.415 40.508 -1.093 RESID 47 (D): H 8.521 8.521 7.831 0.690 RESID 48 (A): N 123.210 123.210 122.819 0.391 RESID 48 (A): HA 3.940 3.940 4.079 -0.139 RESID 48 (A): CA 53.331 53.331 55.074 -1.743 RESID 48 (A): CB 16.036 16.036 18.579 -2.543 RESID 48 (A): H 7.262 7.262 7.954 -0.692 RESID 49 (R): N 120.088 120.088 120.144 -0.056 RESID 49 (R): HA 4.126 4.126 4.354 -0.228 RESID 49 (R): CA 57.876 57.876 59.464 -1.588 RESID 49 (R): CB 28.774 28.774 30.427 -1.653 RESID 49 (R): H 7.805 7.805 8.196 -0.391 RESID 50 (A): N 121.061 121.061 120.124 0.937 RESID 50 (A): HA 4.218 4.218 4.113 0.105 RESID 50 (A): CA 53.399 53.399 54.936 -1.537 RESID 50 (A): CB 16.672 16.672 18.156 -1.484 RESID 50 (A): H 8.387 8.387 8.280 0.107 RESID 51 (Y): N 119.264 119.264 120.493 -1.229 RESID 51 (Y): HA 4.231 4.231 4.115 0.116 RESID 51 (Y): C 178.335 178.335 177.544 0.791 RESID 51 (Y): CA 60.493 60.493 60.737 -0.244 RESID 51 (Y): CB 37.094 37.094 38.397 -1.302 RESID 51 (Y): H 8.095 8.095 7.479 0.616 RESID 52 (A): N 124.002 124.002 121.073 2.929 RESID 52 (A): HA 3.899 3.899 3.901 -0.002 RESID 52 (A): C 178.352 178.352 179.685 -1.333 RESID 52 (A): CA 54.394 54.394 54.525 -0.131 RESID 52 (A): CB 16.369 16.369 18.452 -2.083 RESID 52 (A): H 8.651 8.651 8.383 0.268 RESID 53 (L): N 116.593 116.593 117.189 -0.596 RESID 53 (L): HA 4.301 4.301 4.054 0.247 RESID 53 (L): C 177.452 177.452 178.317 -0.865 RESID 53 (L): CA 55.412 55.412 57.334 -1.922 RESID 53 (L): CB 40.510 40.510 41.439 -0.929 RESID 53 (L): H 7.664 7.664 7.467 0.197 RESID 54 (T): N 110.998 110.998 110.811 0.187 RESID 54 (T): HA 4.401 4.401 4.189 0.212 RESID 54 (T): CA 61.997 61.997 62.771 -0.774 RESID 54 (T): CB 67.988 67.988 68.904 -0.917 RESID 54 (T): H 7.962 7.962 7.745 0.217 RESID 55 (V): N 123.907 123.907 124.680 -0.773 RESID 55 (V): HA 3.869 3.869 4.176 -0.307 RESID 55 (V): CA 62.373 62.373 60.759 1.614 RESID 55 (V): CB 29.037 29.037 31.198 -2.162 RESID 55 (V): H 7.217 7.217 7.418 -0.201 RESID 56 (V): N 119.176 119.176 128.087 -8.911 RESID 56 (V): HA 4.300 4.300 4.392 -0.092 RESID 56 (V): CA 55.363 55.363 61.148 -5.785 RESID 56 (V): CB 32.466 32.466 34.811 -2.345 RESID 56 (V): H 7.474 7.474 8.233 -0.759 RESID 57 (T): N 114.951 114.951 117.318 -2.367 RESID 57 (T): HA 4.509 4.509 4.624 -0.115 RESID 57 (T): CA 60.698 60.698 61.360 -0.662 RESID 57 (T): CB 68.177 68.177 70.007 -1.830 RESID 57 (T): H 7.992 7.992 8.342 -0.350 RESID 58 (S): N 119.820 119.820 116.114 3.706 RESID 58 (S): HA 4.554 4.554 4.791 -0.237 RESID 58 (S): CA 57.409 57.409 57.595 -0.186 RESID 58 (S): CB 62.399 62.399 64.350 -1.951 RESID 58 (S): H 8.473 8.473 8.549 -0.076 RESID 59 (D): N 122.199 122.199 121.131 1.068 RESID 59 (D): HA 4.762 4.762 4.524 0.238 RESID 59 (D): C 175.459 175.459 176.609 -1.150 RESID 59 (D): CA 52.469 52.469 55.156 -2.687 RESID 59 (D): CB 39.455 39.455 41.483 -2.028 RESID 59 (D): H 8.285 8.285 7.870 0.415 RESID 60 (F): HA 4.182 4.182 4.184 -0.002 RESID 60 (F): CA 59.253 59.253 59.540 -0.287 RESID 60 (F): CB 35.163 35.163 39.048 -3.885 RESID 63 (P): HA 4.606 4.606 4.544 0.062 RESID 63 (P): CA 55.716 55.716 62.836 -7.120 RESID 63 (P): CB 30.732 30.732 30.313 0.419 RESID 64 (G): N 110.382 110.382 110.337 0.045 RESID 64 (G): CA 44.280 44.280 44.614 -0.334 RESID 64 (G): H 8.706 8.706 7.684 1.022 RESID 65 (D): N 121.977 121.977 118.507 3.470 RESID 65 (D): HA 4.663 4.663 4.614 0.049 RESID 65 (D): CA 55.765 55.765 54.583 1.183 RESID 65 (D): CB 39.579 39.579 41.365 -1.786 RESID 65 (D): H 8.661 8.661 8.157 0.504 RESID 66 (E): N 120.065 120.065 117.888 2.177 RESID 66 (E): HA 4.437 4.437 4.229 0.208 RESID 66 (E): CA 57.520 57.520 56.486 1.034 RESID 66 (E): CB 27.598 27.598 29.950 -2.352 RESID 66 (E): H 8.643 8.643 8.290 0.353 RESID 67 (D): N 120.033 120.033 119.767 0.266 RESID 67 (D): HA 4.609 4.609 4.495 0.114 RESID 67 (D): CA 55.601 55.601 56.124 -0.523 RESID 67 (D): CB 39.106 39.106 40.593 -1.487 RESID 67 (D): H 8.272 8.272 8.591 -0.319 RESID 68 (V): N 123.206 123.206 117.300 5.906 RESID 68 (V): HA 3.817 3.817 4.005 -0.188 RESID 68 (V): CA 65.715 65.715 64.626 1.088 RESID 68 (V): CB 30.705 30.705 32.193 -1.488 RESID 68 (V): H 8.045 8.045 7.952 0.093 RESID 69 (F): N 120.600 120.600 124.256 -3.656 RESID 69 (F): HA 4.158 4.158 4.250 -0.092 RESID 69 (F): CA 61.013 61.013 61.019 -0.006 RESID 69 (F): CB 37.455 37.455 38.822 -1.367 RESID 69 (F): H 8.488 8.488 7.734 0.754 RESID 70 (R): N 117.820 117.820 118.912 -1.092 RESID 70 (R): HA 3.755 3.755 3.812 -0.057 RESID 70 (R): C 178.813 178.813 178.020 0.793 RESID 70 (R): CA 58.184 58.184 58.381 -0.197 RESID 70 (R): CB 28.899 28.899 29.602 -0.703 RESID 70 (R): H 8.611 8.611 8.571 0.040 RESID 71 (K): N 121.726 121.726 117.900 3.826 RESID 71 (K): HA 4.253 4.253 4.240 0.013 RESID 71 (K): C 177.020 177.020 178.738 -1.718 RESID 71 (K): CA 58.490 58.490 58.384 0.106 RESID 71 (K): CB 31.216 31.216 32.381 -1.165 RESID 71 (K): H 7.686 7.686 7.932 -0.246 RESID 72 (L): N 119.355 119.355 120.818 -1.463 RESID 72 (L): HA 4.051 4.051 4.131 -0.080 RESID 72 (L): C 177.378 177.378 177.907 -0.529 RESID 72 (L): CA 56.317 56.317 57.478 -1.161 RESID 72 (L): CB 41.148 41.148 42.074 -0.926 RESID 72 (L): H 8.215 8.215 7.456 0.759 RESID 73 (A): N 121.106 121.106 120.264 0.842 RESID 73 (A): HA 3.767 3.767 3.848 -0.081 RESID 73 (A): C 179.644 179.644 178.321 1.323 RESID 73 (A): CA 53.263 53.263 54.257 -0.994 RESID 73 (A): CB 15.930 15.930 17.726 -1.796 RESID 73 (A): H 9.143 9.143 8.316 0.827 RESID 74 (A): N 119.383 119.383 119.573 -0.190 RESID 74 (A): HA 4.384 4.384 4.005 0.379 RESID 74 (A): C 179.752 179.752 180.052 -0.300 RESID 74 (A): CA 53.524 53.524 54.836 -1.312 RESID 74 (A): CB 17.094 17.094 18.118 -1.024 RESID 74 (A): H 7.403 7.403 7.686 -0.283 RESID 75 (D): N 120.226 120.226 119.614 0.612 RESID 75 (D): HA 4.523 4.523 4.521 0.002 RESID 75 (D): C 177.704 177.704 177.243 0.461 RESID 75 (D): CA 55.312 55.312 56.650 -1.338 RESID 75 (D): CB 38.326 38.326 41.311 -2.985 RESID 75 (D): H 8.536 8.536 7.740 0.796 RESID 76 (L): N 115.468 115.468 118.047 -2.579 RESID 76 (L): HA 4.392 4.392 4.289 0.103 RESID 76 (L): C 174.790 174.790 175.476 -0.686 RESID 76 (L): CA 52.624 52.624 53.685 -1.062 RESID 76 (L): CB 39.594 39.594 40.413 -0.819 RESID 76 (L): H 8.612 8.612 8.241 0.371 RESID 77 (E): N 124.725 124.725 121.431 3.294 RESID 77 (E): HA 4.343 4.343 4.197 0.146 RESID 77 (E): C 176.953 176.953 177.727 -0.774 RESID 77 (E): CA 57.345 57.345 57.487 -0.142 RESID 77 (E): CB 27.555 27.555 29.756 -2.201 RESID 77 (E): H 7.158 7.158 7.231 -0.073 RESID 78 (G): N 118.105 118.105 115.064 3.041 RESID 78 (G): C 173.075 173.075 174.823 -1.748 RESID 78 (G): CA 44.269 44.269 46.119 -1.850 RESID 78 (G): H 9.392 9.392 8.930 0.462 RESID 79 (K): N 120.237 120.237 119.021 1.216 RESID 79 (K): HA 4.663 4.663 4.489 0.174 RESID 79 (K): C 175.050 175.050 174.728 0.322 RESID 79 (K): CA 54.683 54.683 55.794 -1.111 RESID 79 (K): CB 33.435 33.435 34.516 -1.081 RESID 79 (K): H 8.809 8.809 8.151 0.658 RESID 80 (A): N 121.135 121.135 122.268 -1.133 RESID 80 (A): HA 4.893 4.893 4.667 0.226 RESID 80 (A): C 174.051 174.051 174.580 -0.529 RESID 80 (A): CA 50.289 50.289 52.076 -1.787 RESID 80 (A): CB 20.483 20.483 20.848 -0.365 RESID 80 (A): H 8.169 8.169 7.467 0.702 RESID 81 (D): N 121.569 121.569 123.966 -2.397 RESID 81 (D): HA 4.898 4.898 4.852 0.046 RESID 81 (D): CA 50.397 50.397 53.366 -2.969 RESID 81 (D): CB 40.401 40.401 41.755 -1.354 RESID 81 (D): H 8.330 8.330 8.470 -0.140 RESID 82 (E): N 119.843 119.843 122.047 -2.204 RESID 82 (E): HA 4.185 4.185 4.098 0.087 RESID 82 (E): C 177.350 177.350 178.457 -1.107 RESID 82 (E): CA 59.676 59.676 60.745 -1.069 RESID 82 (E): CB 27.893 27.893 29.511 -1.618 RESID 82 (E): H 8.923 8.923 8.992 -0.069 RESID 83 (E): N 119.348 119.348 115.979 3.369 RESID 83 (E): HA 4.177 4.177 4.123 0.054 RESID 83 (E): C 178.794 178.794 178.439 0.355 RESID 83 (E): CA 59.082 59.082 58.995 0.087 RESID 83 (E): CB 28.879 28.879 28.970 -0.090 RESID 83 (E): H 8.832 8.832 8.934 -0.102 RESID 84 (T): N 119.892 119.892 116.503 3.389 RESID 84 (T): HA 4.140 4.140 4.397 -0.257 RESID 84 (T): C 176.165 176.165 175.817 0.348 RESID 84 (T): CA 65.721 65.721 65.401 0.320 RESID 84 (T): CB 66.751 66.751 69.991 -3.240 RESID 84 (T): H 8.576 8.576 7.702 0.874 RESID 85 (I): N 123.655 123.655 123.714 -0.059 RESID 85 (I): HA 3.819 3.819 3.739 0.080 RESID 85 (I): C 174.809 174.809 177.183 -2.374 RESID 85 (I): CA 64.891 64.891 66.347 -1.456 RESID 85 (I): CB 37.797 37.797 38.179 -0.382 RESID 85 (I): H 8.572 8.572 8.971 -0.399 RESID 86 (R): N 119.670 119.670 118.782 0.888 RESID 86 (R): HA 4.186 4.186 3.683 0.503 RESID 86 (R): CA 58.766 58.766 58.429 0.337 RESID 86 (R): CB 28.165 28.165 28.567 -0.402 RESID 86 (R): H 9.092 9.092 8.317 0.775 RESID 87 (A): N 121.431 121.431 122.104 -0.673 RESID 87 (A): HA 4.307 4.307 4.158 0.149 RESID 87 (A): CA 53.558 53.558 54.118 -0.561 RESID 87 (A): CB 16.382 16.382 18.519 -2.137 RESID 87 (A): H 8.242 8.242 7.287 0.955 RESID 88 (K): N 122.742 122.742 119.857 2.885 RESID 88 (K): HA 4.011 4.011 3.810 0.201 RESID 88 (K): CA 55.172 55.172 58.542 -3.370 RESID 88 (K): CB 29.078 29.078 31.502 -2.424 RESID 88 (K): H 8.182 8.182 8.009 0.173 RESID 89 (M): N 118.686 118.686 118.346 0.340 RESID 89 (M): HA 3.854 3.854 3.926 -0.072 RESID 89 (M): CA 59.175 59.175 60.057 -0.882 RESID 89 (M): CB 31.697 31.697 32.472 -0.775 RESID 89 (M): H 8.504 8.504 7.593 0.911 RESID 90 (V): N 120.987 120.987 118.370 2.617 RESID 90 (V): HA 3.853 3.853 3.561 0.292 RESID 90 (V): C 178.017 178.017 177.837 0.180 RESID 90 (V): CA 64.868 64.868 65.676 -0.808 RESID 90 (V): CB 31.054 31.054 31.183 -0.129 RESID 90 (V): H 7.573 7.573 7.489 0.084 RESID 91 (E): N 124.236 124.236 120.544 3.692 RESID 91 (E): HA 3.802 3.802 4.047 -0.245 RESID 91 (E): C 177.612 177.612 179.342 -1.730 RESID 91 (E): CA 58.414 58.414 59.311 -0.897 RESID 91 (E): CB 30.606 30.606 29.678 0.928 RESID 91 (E): H 8.494 8.494 7.423 1.071 RESID 92 (L): N 114.818 114.818 120.311 -5.493 RESID 92 (L): HA 4.336 4.336 4.098 0.238 RESID 92 (L): C 177.928 177.928 178.802 -0.874 RESID 92 (L): CA 56.351 56.351 57.221 -0.870 RESID 92 (L): CB 39.780 39.780 41.661 -1.881 RESID 92 (L): H 8.833 8.833 8.201 0.632 RESID 93 (R): N 123.398 123.398 119.433 3.965 RESID 93 (R): HA 3.997 3.997 3.957 0.040 RESID 93 (R): C 176.350 176.350 177.524 -1.174 RESID 93 (R): CA 58.848 58.848 58.965 -0.117 RESID 93 (R): CB 28.592 28.592 30.318 -1.726 RESID 93 (R): H 7.746 7.746 8.303 -0.557 RESID 94 (A): N 122.480 122.480 120.156 2.324 RESID 94 (A): HA 4.261 4.261 4.210 0.051 RESID 94 (A): C 179.805 179.805 178.723 1.082 RESID 94 (A): CA 54.529 54.529 54.384 0.145 RESID 94 (A): CB 16.423 16.423 18.820 -2.397 RESID 94 (A): H 7.322 7.322 7.588 -0.266 RESID 95 (T): N 116.936 116.936 113.484 3.452 RESID 95 (T): HA 4.045 4.045 3.954 0.091 RESID 95 (T): C 175.007 175.007 176.526 -1.519 RESID 95 (T): CA 64.868 64.868 65.090 -0.222 RESID 95 (T): CB 67.633 67.633 68.912 -1.279 RESID 95 (T): H 8.275 8.275 7.384 0.891 RESID 96 (A): N 123.969 123.969 122.378 1.591 RESID 96 (A): HA 3.904 3.904 3.805 0.099 RESID 96 (A): C 178.184 178.184 179.051 -0.867 RESID 96 (A): CA 54.098 54.098 54.855 -0.757 RESID 96 (A): CB 18.118 18.118 16.971 1.147 RESID 96 (A): H 8.688 8.688 7.908 0.780 RESID 97 (R): N 117.393 117.393 119.837 -2.444 RESID 97 (R): HA 3.857 3.857 4.094 -0.237 RESID 97 (R): C 176.770 176.770 178.452 -1.682 RESID 97 (R): CA 58.669 58.669 58.828 -0.159 RESID 97 (R): CB 28.932 28.932 30.136 -1.204 RESID 97 (R): H 8.073 8.073 8.152 -0.079 RESID 98 (E): N 118.029 118.029 120.006 -1.977 RESID 98 (E): HA 4.180 4.180 3.971 0.209 RESID 98 (E): C 178.865 178.865 178.850 0.015 RESID 98 (E): CA 57.867 57.867 59.501 -1.634 RESID 98 (E): CB 27.704 27.704 29.103 -1.399 RESID 98 (E): H 7.896 7.896 8.079 -0.183 RESID 99 (Q): N 119.735 119.735 117.140 2.595 RESID 99 (Q): HA 4.185 4.185 4.133 0.052 RESID 99 (Q): C 178.146 178.146 178.215 -0.069 RESID 99 (Q): CA 57.748 57.748 58.725 -0.977 RESID 99 (Q): CB 27.529 27.529 28.146 -0.617 RESID 99 (Q): H 8.320 8.320 8.292 0.028 RESID 100 (I): N 119.676 119.676 118.652 1.024 RESID 100 (I): HA 3.993 3.993 4.099 -0.106 RESID 100 (I): C 178.315 178.315 178.839 -0.524 RESID 100 (I): CA 60.935 60.935 63.889 -2.954 RESID 100 (I): CB 34.935 34.935 37.695 -2.760 RESID 100 (I): H 8.398 8.398 7.640 0.758 RESID 101 (I): N 120.600 120.600 117.554 3.046 RESID 101 (I): HA 4.027 4.027 3.649 0.378 RESID 101 (I): C 177.006 177.006 177.359 -0.353 RESID 101 (I): CA 62.382 62.382 63.570 -1.188 RESID 101 (I): CB 36.195 36.195 37.226 -1.031 RESID 101 (I): H 8.350 8.350 7.299 1.051 RESID 102 (S): N 116.172 116.172 114.614 1.558 RESID 102 (S): HA 4.589 4.589 4.459 0.130 RESID 102 (S): C 173.845 173.845 174.446 -0.601 RESID 102 (S): CA 58.735 58.735 59.461 -0.726 RESID 102 (S): CB 62.254 62.254 63.425 -1.171 RESID 102 (S): H 7.896 7.896 7.924 -0.028 RESID 103 (E): N 122.642 122.642 120.795 1.847 RESID 103 (E): HA 4.473 4.473 4.559 -0.086 RESID 103 (E): C 175.095 175.095 175.560 -0.465 RESID 103 (E): CA 55.006 55.006 55.498 -0.492 RESID 103 (E): CB 28.770 28.770 30.598 -1.828 RESID 103 (E): H 7.780 7.780 7.726 0.054 N HA C CA CB H RESID 7 (R): -0.723 -0.371 0.808 1.034 -0.784 -0.238 RESID 8 (E): 1.121 0.163 -0.204 -0.416 -2.366 0.032 RESID 9 (R): 2.810 0.178 0.830 -0.281 -1.211 0.389 RESID 10 (A): 4.921 0.220 0.960 -0.339 -0.014 -0.164 RESID 11 (H): 4.718 0.256 -0.529 -0.892 -2.487 0.215 RESID 12 (E): 1.257 0.242 0.902 -0.265 0.624 0.088 RESID 13 (A): -1.152 0.403 0.380 -0.159 -0.711 -0.101 RESID 14 (K): 1.644 -0.055 -1.217 -0.839 -1.152 0.511 RESID 15 (F): -0.463 0.223 -1.236 -1.905 -0.495 0.079 RESID 16 (A): 3.563 -0.012 0.537 -0.314 -2.183 -0.002 RESID 17 (H): -1.558 0.130 ----- -1.456 -5.128 0.243 RESID 18 (D): 3.008 0.331 ----- -1.875 -1.579 0.328 RESID 19 (A): 4.453 -0.074 ----- -0.438 -2.417 0.394 RESID 20 (E): -0.590 0.214 ----- -2.620 -1.136 -0.424 RESID 21 (L): 4.440 -0.145 ----- -0.766 -0.475 -0.128 RESID 22 (N): -0.339 0.569 ----- -1.024 -1.270 0.543 RESID 23 (F): 1.440 0.413 ----- -2.008 -1.616 -0.377 RESID 24 (K): 2.104 0.208 0.105 -1.480 -0.669 0.927 RESID 25 (A): 2.214 -0.000 -0.537 -0.563 -1.243 0.653 RESID 26 (E): 2.550 0.103 -0.021 -1.408 -0.760 -0.146 RESID 27 (A): 2.667 -0.133 3.099 0.858 -2.252 0.493 RESID 28 (R): 4.383 -0.004 -1.164 -0.358 -0.854 0.653 RESID 29 (R): 3.285 -0.352 ----- -0.024 -0.510 0.481 RESID 30 (N): 4.287 -0.282 -0.224 1.027 -4.092 -0.029 RESID 31 (R): 1.473 -0.077 0.600 0.187 -1.749 0.394 RESID 32 (L): 4.812 -0.451 3.858 2.008 -1.789 1.189 RESID 33 (L): 2.355 0.003 -0.652 -1.236 -0.180 1.125 RESID 34 (G): 2.014 ----- -1.163 -2.277 ----- 0.080 RESID 35 (E): 3.261 -0.061 0.904 1.041 -1.317 0.077 RESID 36 (W): 2.514 0.104 0.343 -1.063 -3.794 1.036 RESID 37 (A): 2.338 0.251 -1.627 -1.244 0.418 1.211 RESID 38 (A): -1.963 -0.137 -0.683 -1.267 -1.030 0.035 RESID 39 (G): -0.824 ----- 1.053 -0.867 ----- -0.470 RESID 40 (L): 4.746 0.073 0.314 -0.193 -1.047 0.408 RESID 41 (L): 1.660 0.038 -1.385 -1.849 -0.649 0.007 RESID 42 (G): 3.972 ----- -0.760 -0.948 ----- 0.367 RESID 43 (K): -2.334 0.616 -0.345 -2.852 0.613 0.257 RESID 44 (T): 0.347 0.238 -0.522 -1.844 -1.196 0.855 RESID 45 (G): -4.364 ----- 0.521 -0.281 ----- 0.355 RESID 46 (D): 3.650 0.019 -0.326 -0.889 -1.812 0.660 RESID 47 (D): 1.004 0.205 ----- -2.111 -1.093 0.690 RESID 48 (A): 0.391 -0.139 ----- -1.743 -2.543 -0.692 RESID 49 (R): -0.056 -0.228 ----- -1.588 -1.653 -0.391 RESID 50 (A): 0.937 0.105 ----- -1.537 -1.484 0.107 RESID 51 (Y): -1.229 0.116 0.791 -0.244 -1.302 0.616 RESID 52 (A): 2.929 -0.002 -1.333 -0.131 -2.083 0.268 RESID 53 (L): -0.596 0.247 -0.865 -1.922 -0.929 0.197 RESID 54 (T): 0.187 0.212 ----- -0.774 -0.917 0.217 RESID 55 (V): -0.773 -0.307 ----- 1.614 -2.162 -0.201 RESID 56 (V): -8.911 -0.092 ----- -5.785 -2.345 -0.759 RESID 57 (T): -2.367 -0.115 ----- -0.662 -1.830 -0.350 RESID 58 (S): 3.706 -0.237 ----- -0.186 -1.951 -0.076 RESID 59 (D): 1.068 0.238 -1.150 -2.687 -2.028 0.415 RESID 60 (F): ----- -0.002 ----- -0.287 -3.885 ----- RESID 63 (P): ----- 0.062 ----- -7.120 0.419 ----- RESID 64 (G): 0.045 ----- ----- -0.334 ----- 1.022 RESID 65 (D): 3.470 0.049 ----- 1.183 -1.786 0.504 RESID 66 (E): 2.177 0.208 ----- 1.034 -2.352 0.353 RESID 67 (D): 0.266 0.114 ----- -0.523 -1.487 -0.319 RESID 68 (V): 5.906 -0.188 ----- 1.088 -1.488 0.093 RESID 69 (F): -3.656 -0.092 ----- -0.006 -1.367 0.754 RESID 70 (R): -1.092 -0.057 0.793 -0.197 -0.703 0.040 RESID 71 (K): 3.826 0.013 -1.718 0.106 -1.165 -0.246 RESID 72 (L): -1.463 -0.080 -0.529 -1.161 -0.926 0.759 RESID 73 (A): 0.842 -0.081 1.323 -0.994 -1.796 0.827 RESID 74 (A): -0.190 0.379 -0.300 -1.312 -1.024 -0.283 RESID 75 (D): 0.612 0.002 0.461 -1.338 -2.985 0.796 RESID 76 (L): -2.579 0.103 -0.686 -1.062 -0.819 0.371 RESID 77 (E): 3.294 0.146 -0.774 -0.142 -2.201 -0.073 RESID 78 (G): 3.041 ----- -1.748 -1.850 ----- 0.462 RESID 79 (K): 1.216 0.174 0.322 -1.111 -1.081 0.658 RESID 80 (A): -1.133 0.226 -0.529 -1.787 -0.365 0.702 RESID 81 (D): -2.397 0.046 ----- -2.969 -1.354 -0.140 RESID 82 (E): -2.204 0.087 -1.107 -1.069 -1.618 -0.069 RESID 83 (E): 3.369 0.054 0.355 0.087 -0.090 -0.102 RESID 84 (T): 3.389 -0.257 0.348 0.320 -3.240 0.874 RESID 85 (I): -0.059 0.080 -2.374 -1.456 -0.382 -0.399 RESID 86 (R): 0.888 0.503 ----- 0.337 -0.402 0.775 RESID 87 (A): -0.673 0.149 ----- -0.561 -2.137 0.955 RESID 88 (K): 2.885 0.201 ----- -3.370 -2.424 0.173 RESID 89 (M): 0.340 -0.072 ----- -0.882 -0.775 0.911 RESID 90 (V): 2.617 0.292 0.180 -0.808 -0.129 0.084 RESID 91 (E): 3.692 -0.245 -1.730 -0.897 0.928 1.071 RESID 92 (L): -5.493 0.238 -0.874 -0.870 -1.881 0.632 RESID 93 (R): 3.965 0.040 -1.174 -0.117 -1.726 -0.557 RESID 94 (A): 2.324 0.051 1.082 0.145 -2.397 -0.266 RESID 95 (T): 3.452 0.091 -1.519 -0.222 -1.279 0.891 RESID 96 (A): 1.591 0.099 -0.867 -0.757 1.147 0.780 RESID 97 (R): -2.444 -0.237 -1.682 -0.159 -1.204 -0.079 RESID 98 (E): -1.977 0.209 0.015 -1.634 -1.399 -0.183 RESID 99 (Q): 2.595 0.052 -0.069 -0.977 -0.617 0.028 RESID 100 (I): 1.024 -0.106 -0.524 -2.954 -2.760 0.758 RESID 101 (I): 3.046 0.378 -0.353 -1.188 -1.031 1.051 RESID 102 (S): 1.558 0.130 -0.601 -0.726 -1.171 -0.028 RESID 103 (E): 1.847 -0.086 -0.465 -0.492 -1.828 0.054 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 94 Average Difference: -1.206 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 90 Average Difference: -0.068 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 65 Average Difference: 0.226 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 96 Average Difference: 0.896 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 90 Average Difference: 1.351 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 94 Average Difference: -0.278 +/- 0.468 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 124.234 -1.686 RESID 4 (F): HA 4.680 4.680 4.682 -0.002 RESID 4 (F): CA 57.087 57.087 57.424 -0.337 RESID 4 (F): CB 38.126 38.126 40.839 -2.713 RESID 4 (F): H 8.328 8.328 8.160 0.168 RESID 7 (R): N 121.962 121.962 124.078 -2.116 RESID 7 (R): HA 4.265 4.265 4.549 -0.284 RESID 7 (R): C 176.683 176.683 175.486 1.197 RESID 7 (R): CA 56.502 56.502 54.758 1.744 RESID 7 (R): CB 28.840 28.840 32.616 -3.776 RESID 7 (R): H 8.339 8.339 8.282 0.057 RESID 8 (E): N 121.095 121.095 121.960 -0.865 RESID 8 (E): HA 4.233 4.233 4.194 0.039 RESID 8 (E): C 176.964 176.964 176.379 0.585 RESID 8 (E): CA 57.517 57.517 56.275 1.242 RESID 8 (E): CB 27.744 27.744 30.298 -2.554 RESID 8 (E): H 8.384 8.384 8.528 -0.144 RESID 9 (R): N 121.320 121.320 120.370 0.950 RESID 9 (R): HA 4.310 4.310 4.022 0.288 RESID 9 (R): C 176.563 176.563 176.240 0.323 RESID 9 (R): CA 56.233 56.233 56.602 -0.369 RESID 9 (R): CB 28.977 28.977 30.190 -1.213 RESID 9 (R): H 8.291 8.291 8.372 -0.081 RESID 10 (A): N 123.900 123.900 124.430 -0.530 RESID 10 (A): HA 4.333 4.333 4.587 -0.254 RESID 10 (A): C 178.129 178.129 175.719 2.410 RESID 10 (A): CA 52.348 52.348 51.637 0.711 RESID 10 (A): CB 17.396 17.396 18.695 -1.298 RESID 10 (A): H 8.225 8.225 8.211 0.014 RESID 11 (H): N 117.829 117.829 115.790 2.039 RESID 11 (H): HA 4.740 4.740 4.982 -0.242 RESID 11 (H): C 175.013 175.013 175.870 -0.857 RESID 11 (H): CA 55.041 55.041 54.446 0.595 RESID 11 (H): CB 27.391 27.391 31.613 -4.222 RESID 11 (H): H 8.500 8.500 7.633 0.867 RESID 12 (E): N 121.398 121.398 121.162 0.236 RESID 12 (E): HA 4.326 4.326 3.293 1.033 RESID 12 (E): C 176.808 176.808 177.225 -0.417 RESID 12 (E): CA 56.517 56.517 58.635 -2.118 RESID 12 (E): CB 28.289 28.289 27.441 0.848 RESID 12 (E): H 8.456 8.456 9.068 -0.612 RESID 13 (A): N 124.231 124.231 123.656 0.575 RESID 13 (A): HA 4.309 4.309 4.101 0.208 RESID 13 (A): C 178.197 178.197 179.568 -1.371 RESID 13 (A): CA 53.511 53.511 54.151 -0.640 RESID 13 (A): CB 17.174 17.174 18.459 -1.285 RESID 13 (A): H 8.444 8.444 8.242 0.202 RESID 14 (K): N 120.159 120.159 119.365 0.794 RESID 14 (K): HA 4.257 4.257 4.200 0.057 RESID 14 (K): C 176.757 176.757 178.885 -2.128 RESID 14 (K): CA 56.461 56.461 58.173 -1.712 RESID 14 (K): CB 31.191 31.191 32.018 -0.827 RESID 14 (K): H 8.136 8.136 7.891 0.245 RESID 15 (F): N 118.588 118.588 118.921 -0.333 RESID 15 (F): HA 4.527 4.527 4.261 0.266 RESID 15 (F): C 175.635 175.635 177.287 -1.652 RESID 15 (F): CA 57.992 57.992 60.653 -2.661 RESID 15 (F): CB 37.908 37.908 38.536 -0.628 RESID 15 (F): H 7.998 7.998 8.337 -0.339 RESID 16 (A): N 122.847 122.847 118.375 4.472 RESID 16 (A): HA 4.317 4.317 4.195 0.122 RESID 16 (A): C 177.641 177.641 177.690 -0.049 RESID 16 (A): CA 52.317 52.317 53.069 -0.752 RESID 16 (A): CB 17.378 17.378 19.073 -1.695 RESID 16 (A): H 8.172 8.172 7.867 0.305 RESID 17 (H): N 115.904 115.904 118.102 -2.198 RESID 17 (H): HA 4.839 4.839 4.709 0.130 RESID 17 (H): CA 54.594 54.594 56.263 -1.669 RESID 17 (H): CB 27.532 27.532 32.190 -4.658 RESID 17 (H): H 8.218 8.218 8.007 0.211 RESID 18 (D): N 121.432 121.432 120.669 0.763 RESID 18 (D): HA 4.758 4.758 4.333 0.425 RESID 18 (D): CA 53.004 53.004 55.499 -2.495 RESID 18 (D): CB 39.571 39.571 40.783 -1.212 RESID 18 (D): H 8.103 8.103 8.120 -0.017 RESID 19 (A): N 126.628 126.628 120.457 6.171 RESID 19 (A): HA 4.303 4.303 4.293 0.010 RESID 19 (A): CA 53.177 53.177 52.555 0.622 RESID 19 (A): CB 17.231 17.231 19.865 -2.634 RESID 19 (A): H 8.588 8.588 8.200 0.388 RESID 20 (E): N 119.826 119.826 120.026 -0.200 RESID 20 (E): HA 4.314 4.314 4.189 0.125 RESID 20 (E): CA 57.403 57.403 59.535 -2.132 RESID 20 (E): CB 27.780 27.780 29.157 -1.377 RESID 20 (E): H 8.391 8.391 8.742 -0.351 RESID 21 (L): N 122.268 122.268 117.604 4.664 RESID 21 (L): HA 4.179 4.179 4.049 0.130 RESID 21 (L): CA 56.531 56.531 57.944 -1.413 RESID 21 (L): CB 40.255 40.255 41.833 -1.578 RESID 21 (L): H 8.134 8.134 8.280 -0.146 RESID 22 (N): N 118.005 118.005 117.387 0.618 RESID 22 (N): HA 4.665 4.665 3.773 0.892 RESID 22 (N): CA 55.493 55.493 54.659 0.834 RESID 22 (N): CB 37.084 37.084 37.980 -0.896 RESID 22 (N): H 8.456 8.456 7.561 0.895 RESID 23 (F): N 121.379 121.379 121.417 -0.038 RESID 23 (F): HA 4.509 4.509 4.005 0.504 RESID 23 (F): CA 59.496 59.496 60.572 -1.076 RESID 23 (F): CB 37.380 37.380 38.935 -1.555 RESID 23 (F): H 8.453 8.453 8.590 -0.137 RESID 24 (K): N 120.674 120.674 117.007 3.667 RESID 24 (K): HA 4.191 4.191 3.870 0.321 RESID 24 (K): C 179.309 179.309 179.161 0.148 RESID 24 (K): CA 58.132 58.132 59.104 -0.972 RESID 24 (K): CB 31.828 31.828 31.579 0.249 RESID 24 (K): H 8.504 8.504 8.020 0.484 RESID 25 (A): N 123.584 123.584 124.159 -0.575 RESID 25 (A): HA 4.146 4.146 4.305 -0.159 RESID 25 (A): C 178.243 178.243 180.140 -1.897 RESID 25 (A): CA 53.760 53.760 54.580 -0.820 RESID 25 (A): CB 16.827 16.827 18.472 -1.645 RESID 25 (A): H 8.841 8.841 7.657 1.184 RESID 26 (E): N 122.239 122.239 115.035 7.204 RESID 26 (E): HA 4.083 4.083 4.252 -0.169 RESID 26 (E): C 177.265 177.265 176.176 1.089 RESID 26 (E): CA 57.850 57.850 56.759 1.091 RESID 26 (E): CB 28.891 28.891 28.662 0.229 RESID 26 (E): H 8.482 8.482 7.940 0.542 RESID 27 (A): N 122.124 122.124 119.463 2.661 RESID 27 (A): HA 4.352 4.352 4.719 -0.367 RESID 27 (A): C 180.552 180.552 177.201 3.351 RESID 27 (A): CA 53.519 53.519 52.176 1.343 RESID 27 (A): CB 16.410 16.410 20.277 -3.867 RESID 27 (A): H 8.043 8.043 7.490 0.553 RESID 28 (R): N 120.375 120.375 118.803 1.572 RESID 28 (R): HA 4.441 4.441 4.506 -0.065 RESID 28 (R): C 176.309 176.309 177.496 -1.187 RESID 28 (R): CA 55.369 55.369 56.402 -1.033 RESID 28 (R): CB 28.480 28.480 30.329 -1.849 RESID 28 (R): H 8.101 8.101 7.655 0.446 RESID 29 (R): N 122.734 122.734 121.337 1.397 RESID 29 (R): HA 3.743 3.743 4.035 -0.292 RESID 29 (R): CA 58.672 58.672 58.852 -0.180 RESID 29 (R): CB 29.051 29.051 28.983 0.068 RESID 29 (R): H 8.901 8.901 8.495 0.406 RESID 30 (N): N 119.961 119.961 115.070 4.891 RESID 30 (N): HA 4.634 4.634 4.581 0.053 RESID 30 (N): C 175.888 175.888 176.113 -0.225 RESID 30 (N): CA 55.147 55.147 55.031 0.116 RESID 30 (N): CB 35.418 35.418 38.301 -2.883 RESID 30 (N): H 8.429 8.429 8.441 -0.012 RESID 31 (R): N 123.400 123.400 120.242 3.158 RESID 31 (R): HA 4.282 4.282 4.246 0.036 RESID 31 (R): C 177.804 177.804 178.249 -0.445 RESID 31 (R): CA 58.132 58.132 58.578 -0.446 RESID 31 (R): CB 27.636 27.636 30.929 -3.293 RESID 31 (R): H 8.052 8.052 7.790 0.262 RESID 32 (L): N 119.872 119.872 118.717 1.155 RESID 32 (L): HA 4.318 4.318 4.403 -0.085 RESID 32 (L): C 180.602 180.602 179.144 1.458 RESID 32 (L): CA 56.471 56.471 57.154 -0.683 RESID 32 (L): CB 40.558 40.558 40.712 -0.154 RESID 32 (L): H 8.752 8.752 7.583 1.169 RESID 33 (L): N 124.468 124.468 121.145 3.323 RESID 33 (L): HA 4.301 4.301 4.120 0.181 RESID 33 (L): C 177.992 177.992 179.398 -1.406 RESID 33 (L): CA 56.482 56.482 57.442 -0.960 RESID 33 (L): CB 41.626 41.626 41.371 0.255 RESID 33 (L): H 9.273 9.273 7.704 1.569 RESID 34 (G): N 109.045 109.045 105.166 3.879 RESID 34 (G): C 174.530 174.530 174.820 -0.290 RESID 34 (G): CA 45.447 45.447 46.093 -0.646 RESID 34 (G): H 8.907 8.907 7.912 0.995 RESID 35 (E): N 123.414 123.414 120.022 3.392 RESID 35 (E): HA 4.177 4.177 4.327 -0.150 RESID 35 (E): C 178.866 178.866 177.675 1.191 RESID 35 (E): CA 59.564 59.564 57.532 2.032 RESID 35 (E): CB 27.692 27.692 29.896 -2.204 RESID 35 (E): H 8.935 8.935 7.867 1.068 RESID 36 (W): N 124.774 124.774 123.064 1.710 RESID 36 (W): HA 4.604 4.604 4.400 0.204 RESID 36 (W): C 177.618 177.618 177.215 0.403 RESID 36 (W): CA 58.867 58.867 60.865 -1.998 RESID 36 (W): CB 26.021 26.021 29.774 -3.753 RESID 36 (W): H 8.531 8.531 7.902 0.629 RESID 37 (A): N 123.777 123.777 120.651 3.126 RESID 37 (A): HA 3.403 3.403 3.235 0.168 RESID 37 (A): C 177.427 177.427 178.713 -1.286 RESID 37 (A): CA 53.148 53.148 54.090 -0.942 RESID 37 (A): CB 18.440 18.440 17.551 0.889 RESID 37 (A): H 9.141 9.141 8.538 0.603 RESID 38 (A): N 119.259 119.259 121.863 -2.604 RESID 38 (A): HA 3.523 3.523 3.459 0.064 RESID 38 (A): C 178.670 178.670 179.450 -0.780 RESID 38 (A): CA 53.882 53.882 54.761 -0.879 RESID 38 (A): CB 17.083 17.083 17.968 -0.885 RESID 38 (A): H 8.788 8.788 8.031 0.757 RESID 39 (G): N 104.011 104.011 106.771 -2.760 RESID 39 (G): C 177.232 177.232 176.711 0.521 RESID 39 (G): CA 45.519 45.519 46.843 -1.324 RESID 39 (G): H 7.756 7.756 7.813 -0.057 RESID 40 (L): N 125.340 125.340 122.507 2.833 RESID 40 (L): HA 4.111 4.111 3.899 0.212 RESID 40 (L): C 178.203 178.203 177.907 0.296 RESID 40 (L): CA 56.123 56.123 57.347 -1.224 RESID 40 (L): CB 40.764 40.764 41.718 -0.954 RESID 40 (L): H 7.511 7.511 7.315 0.196 RESID 41 (L): N 117.234 117.234 115.067 2.167 RESID 41 (L): HA 4.139 4.139 4.235 -0.096 RESID 41 (L): C 176.119 176.119 177.141 -1.022 RESID 41 (L): CA 53.213 53.213 54.483 -1.270 RESID 41 (L): CB 41.092 41.092 41.974 -0.882 RESID 41 (L): H 7.692 7.692 7.454 0.238 RESID 42 (G): N 109.595 109.595 108.112 1.483 RESID 42 (G): C 173.775 173.775 173.507 0.268 RESID 42 (G): CA 44.409 44.409 45.155 -0.746 RESID 42 (G): H 7.896 7.896 7.797 0.099 RESID 43 (K): N 119.965 119.965 120.686 -0.721 RESID 43 (K): HA 4.737 4.737 4.659 0.078 RESID 43 (K): C 175.246 175.246 175.044 0.202 RESID 43 (K): CA 54.189 54.189 54.909 -0.720 RESID 43 (K): CB 33.208 33.208 34.957 -1.749 RESID 43 (K): H 8.104 8.104 8.017 0.087 RESID 44 (T): N 114.199 114.199 113.255 0.944 RESID 44 (T): HA 4.773 4.773 4.529 0.244 RESID 44 (T): C 174.392 174.392 175.868 -1.476 RESID 44 (T): CA 58.348 58.348 60.233 -1.885 RESID 44 (T): CB 70.921 70.921 70.955 -0.034 RESID 44 (T): H 8.958 8.958 8.207 0.751 RESID 45 (G): N 109.657 109.657 110.189 -0.532 RESID 45 (G): C 175.330 175.330 175.302 0.028 RESID 45 (G): CA 45.315 45.315 46.778 -1.463 RESID 45 (G): H 8.885 8.885 8.618 0.267 RESID 46 (D): N 128.403 128.403 123.460 4.943 RESID 46 (D): HA 4.561 4.561 4.472 0.089 RESID 46 (D): C 177.343 177.343 177.755 -0.412 RESID 46 (D): CA 55.829 55.829 56.625 -0.796 RESID 46 (D): CB 39.039 39.039 40.818 -1.779 RESID 46 (D): H 9.318 9.318 8.561 0.757 RESID 47 (D): N 121.367 121.367 119.543 1.824 RESID 47 (D): HA 4.668 4.668 4.574 0.094 RESID 47 (D): CA 55.545 55.545 56.790 -1.245 RESID 47 (D): CB 39.415 39.415 40.868 -1.453 RESID 47 (D): H 8.521 8.521 7.988 0.533 RESID 48 (A): N 123.210 123.210 123.196 0.014 RESID 48 (A): HA 3.940 3.940 4.077 -0.137 RESID 48 (A): CA 53.331 53.331 55.108 -1.776 RESID 48 (A): CB 16.036 16.036 18.697 -2.661 RESID 48 (A): H 7.262 7.262 7.832 -0.570 RESID 49 (R): N 120.088 120.088 119.618 0.470 RESID 49 (R): HA 4.126 4.126 3.996 0.130 RESID 49 (R): CA 57.876 57.876 59.328 -1.452 RESID 49 (R): CB 28.774 28.774 30.334 -1.560 RESID 49 (R): H 7.805 7.805 8.250 -0.445 RESID 50 (A): N 121.061 121.061 120.006 1.055 RESID 50 (A): HA 4.218 4.218 4.119 0.099 RESID 50 (A): CA 53.399 53.399 54.804 -1.405 RESID 50 (A): CB 16.672 16.672 18.290 -1.617 RESID 50 (A): H 8.387 8.387 7.941 0.446 RESID 51 (Y): N 119.264 119.264 120.719 -1.455 RESID 51 (Y): HA 4.231 4.231 4.124 0.107 RESID 51 (Y): C 178.335 178.335 177.208 1.127 RESID 51 (Y): CA 60.493 60.493 60.902 -0.409 RESID 51 (Y): CB 37.094 37.094 38.503 -1.409 RESID 51 (Y): H 8.095 8.095 8.582 -0.487 RESID 52 (A): N 124.002 124.002 119.137 4.865 RESID 52 (A): HA 3.899 3.899 4.078 -0.179 RESID 52 (A): C 178.352 178.352 177.612 0.740 RESID 52 (A): CA 54.394 54.394 52.906 1.488 RESID 52 (A): CB 16.369 16.369 18.371 -2.002 RESID 52 (A): H 8.651 8.651 7.970 0.681 RESID 53 (L): N 116.593 116.593 116.335 0.258 RESID 53 (L): HA 4.301 4.301 4.207 0.094 RESID 53 (L): C 177.452 177.452 178.017 -0.565 RESID 53 (L): CA 55.412 55.412 56.236 -0.824 RESID 53 (L): CB 40.510 40.510 41.369 -0.859 RESID 53 (L): H 7.664 7.664 7.404 0.260 RESID 54 (T): N 110.998 110.998 112.927 -1.929 RESID 54 (T): HA 4.401 4.401 4.428 -0.027 RESID 54 (T): CA 61.997 61.997 62.160 -0.163 RESID 54 (T): CB 67.988 67.988 69.677 -1.689 RESID 54 (T): H 7.962 7.962 7.361 0.601 RESID 55 (V): N 123.907 123.907 119.562 4.345 RESID 55 (V): HA 3.869 3.869 3.911 -0.042 RESID 55 (V): CA 62.373 62.373 63.640 -1.267 RESID 55 (V): CB 29.037 29.037 31.680 -2.643 RESID 55 (V): H 7.217 7.217 7.474 -0.257 RESID 56 (V): N 119.176 119.176 118.738 0.438 RESID 56 (V): HA 4.300 4.300 4.236 0.064 RESID 56 (V): CA 55.363 55.363 62.520 -7.157 RESID 56 (V): CB 32.466 32.466 31.242 1.224 RESID 56 (V): H 7.474 7.474 7.277 0.197 RESID 57 (T): N 114.951 114.951 121.828 -6.877 RESID 57 (T): HA 4.509 4.509 4.559 -0.050 RESID 57 (T): CA 60.698 60.698 61.909 -1.211 RESID 57 (T): CB 68.177 68.177 71.030 -2.853 RESID 57 (T): H 7.992 7.992 9.419 -1.427 RESID 58 (S): N 119.820 119.820 117.870 1.950 RESID 58 (S): HA 4.554 4.554 4.199 0.355 RESID 58 (S): CA 57.409 57.409 60.277 -2.868 RESID 58 (S): CB 62.399 62.399 62.456 -0.057 RESID 58 (S): H 8.473 8.473 8.364 0.109 RESID 59 (D): N 122.199 122.199 120.599 1.600 RESID 59 (D): HA 4.762 4.762 4.935 -0.173 RESID 59 (D): C 175.459 175.459 174.620 0.839 RESID 59 (D): CA 52.469 52.469 54.241 -1.772 RESID 59 (D): CB 39.455 39.455 43.274 -3.819 RESID 59 (D): H 8.285 8.285 8.180 0.105 RESID 60 (F): HA 4.182 4.182 4.636 -0.454 RESID 60 (F): CA 59.253 59.253 58.068 1.185 RESID 60 (F): CB 35.163 35.163 39.812 -4.649 RESID 63 (P): HA 4.606 4.606 4.463 0.143 RESID 63 (P): CA 55.716 55.716 63.932 -8.216 RESID 63 (P): CB 30.732 30.732 32.118 -1.386 RESID 64 (G): N 110.382 110.382 107.362 3.020 RESID 64 (G): CA 44.280 44.280 44.730 -0.450 RESID 64 (G): H 8.706 8.706 7.942 0.764 RESID 65 (D): N 121.977 121.977 121.336 0.641 RESID 65 (D): HA 4.663 4.663 4.806 -0.143 RESID 65 (D): CA 55.765 55.765 53.773 1.992 RESID 65 (D): CB 39.579 39.579 40.866 -1.287 RESID 65 (D): H 8.661 8.661 7.720 0.941 RESID 66 (E): N 120.065 120.065 120.017 0.048 RESID 66 (E): HA 4.437 4.437 3.799 0.638 RESID 66 (E): CA 57.520 57.520 59.564 -2.044 RESID 66 (E): CB 27.598 27.598 29.267 -1.669 RESID 66 (E): H 8.643 8.643 8.430 0.213 RESID 67 (D): N 120.033 120.033 118.482 1.551 RESID 67 (D): HA 4.609 4.609 4.184 0.425 RESID 67 (D): CA 55.601 55.601 56.817 -1.216 RESID 67 (D): CB 39.106 39.106 40.312 -1.206 RESID 67 (D): H 8.272 8.272 8.311 -0.039 RESID 68 (V): N 123.206 123.206 118.097 5.109 RESID 68 (V): HA 3.817 3.817 3.726 0.091 RESID 68 (V): CA 65.715 65.715 65.550 0.165 RESID 68 (V): CB 30.705 30.705 31.625 -0.920 RESID 68 (V): H 8.045 8.045 7.768 0.277 RESID 69 (F): N 120.600 120.600 117.794 2.806 RESID 69 (F): HA 4.158 4.158 4.883 -0.725 RESID 69 (F): CA 61.013 61.013 57.945 3.068 RESID 69 (F): CB 37.455 37.455 38.949 -1.494 RESID 69 (F): H 8.488 8.488 7.455 1.032 RESID 70 (R): N 117.820 117.820 121.125 -3.305 RESID 70 (R): HA 3.755 3.755 3.757 -0.002 RESID 70 (R): C 178.813 178.813 177.850 0.963 RESID 70 (R): CA 58.184 58.184 59.788 -1.604 RESID 70 (R): CB 28.899 28.899 29.363 -0.464 RESID 70 (R): H 8.611 8.611 7.484 1.127 RESID 71 (K): N 121.726 121.726 119.753 1.973 RESID 71 (K): HA 4.253 4.253 4.095 0.158 RESID 71 (K): C 177.020 177.020 178.958 -1.938 RESID 71 (K): CA 58.490 58.490 59.045 -0.555 RESID 71 (K): CB 31.216 31.216 31.463 -0.247 RESID 71 (K): H 7.686 7.686 7.674 0.012 RESID 72 (L): N 119.355 119.355 121.506 -2.151 RESID 72 (L): HA 4.051 4.051 4.000 0.051 RESID 72 (L): C 177.378 177.378 179.001 -1.623 RESID 72 (L): CA 56.317 56.317 58.148 -1.831 RESID 72 (L): CB 41.148 41.148 42.057 -0.909 RESID 72 (L): H 8.215 8.215 7.986 0.229 RESID 73 (A): N 121.106 121.106 120.387 0.719 RESID 73 (A): HA 3.767 3.767 4.003 -0.236 RESID 73 (A): C 179.644 179.644 178.989 0.655 RESID 73 (A): CA 53.263 53.263 55.240 -1.977 RESID 73 (A): CB 15.930 15.930 18.663 -2.733 RESID 73 (A): H 9.143 9.143 8.531 0.612 RESID 74 (A): N 119.383 119.383 119.092 0.291 RESID 74 (A): HA 4.384 4.384 4.187 0.197 RESID 74 (A): C 179.752 179.752 180.176 -0.424 RESID 74 (A): CA 53.524 53.524 54.013 -0.489 RESID 74 (A): CB 17.094 17.094 18.598 -1.504 RESID 74 (A): H 7.403 7.403 7.907 -0.504 RESID 75 (D): N 120.226 120.226 120.706 -0.480 RESID 75 (D): HA 4.523 4.523 4.530 -0.007 RESID 75 (D): C 177.704 177.704 177.746 -0.042 RESID 75 (D): CA 55.312 55.312 56.960 -1.648 RESID 75 (D): CB 38.326 38.326 41.479 -3.153 RESID 75 (D): H 8.536 8.536 8.227 0.309 RESID 76 (L): N 115.468 115.468 119.010 -3.542 RESID 76 (L): HA 4.392 4.392 4.355 0.037 RESID 76 (L): C 174.790 174.790 175.308 -0.518 RESID 76 (L): CA 52.624 52.624 53.494 -0.870 RESID 76 (L): CB 39.594 39.594 42.188 -2.594 RESID 76 (L): H 8.612 8.612 8.300 0.312 RESID 77 (E): N 124.725 124.725 120.398 4.327 RESID 77 (E): HA 4.343 4.343 4.118 0.225 RESID 77 (E): C 176.953 176.953 177.393 -0.440 RESID 77 (E): CA 57.345 57.345 58.017 -0.671 RESID 77 (E): CB 27.555 27.555 29.611 -2.056 RESID 77 (E): H 7.158 7.158 7.053 0.105 RESID 78 (G): N 118.105 118.105 114.309 3.796 RESID 78 (G): C 173.075 173.075 174.986 -1.911 RESID 78 (G): CA 44.269 44.269 45.592 -1.323 RESID 78 (G): H 9.392 9.392 8.976 0.416 RESID 79 (K): N 120.237 120.237 119.704 0.533 RESID 79 (K): HA 4.663 4.663 4.535 0.128 RESID 79 (K): C 175.050 175.050 174.737 0.313 RESID 79 (K): CA 54.683 54.683 55.768 -1.085 RESID 79 (K): CB 33.435 33.435 33.794 -0.359 RESID 79 (K): H 8.809 8.809 8.429 0.380 RESID 80 (A): N 121.135 121.135 121.414 -0.279 RESID 80 (A): HA 4.893 4.893 4.738 0.155 RESID 80 (A): C 174.051 174.051 174.403 -0.352 RESID 80 (A): CA 50.289 50.289 51.492 -1.203 RESID 80 (A): CB 20.483 20.483 21.531 -1.048 RESID 80 (A): H 8.169 8.169 7.649 0.520 RESID 81 (D): N 121.569 121.569 118.441 3.128 RESID 81 (D): HA 4.898 4.898 4.959 -0.061 RESID 81 (D): CA 50.397 50.397 53.062 -2.665 RESID 81 (D): CB 40.401 40.401 43.616 -3.215 RESID 81 (D): H 8.330 8.330 8.399 -0.069 RESID 82 (E): N 119.843 119.843 120.624 -0.781 RESID 82 (E): HA 4.185 4.185 3.994 0.191 RESID 82 (E): C 177.350 177.350 177.965 -0.615 RESID 82 (E): CA 59.676 59.676 59.021 0.655 RESID 82 (E): CB 27.893 27.893 29.570 -1.677 RESID 82 (E): H 8.923 8.923 8.896 0.027 RESID 83 (E): N 119.348 119.348 115.797 3.551 RESID 83 (E): HA 4.177 4.177 4.261 -0.084 RESID 83 (E): C 178.794 178.794 178.042 0.752 RESID 83 (E): CA 59.082 59.082 58.202 0.880 RESID 83 (E): CB 28.879 28.879 29.206 -0.327 RESID 83 (E): H 8.832 8.832 8.493 0.339 RESID 84 (T): N 119.892 119.892 117.808 2.084 RESID 84 (T): HA 4.140 4.140 4.081 0.059 RESID 84 (T): C 176.165 176.165 175.942 0.223 RESID 84 (T): CA 65.721 65.721 66.865 -1.144 RESID 84 (T): CB 66.751 66.751 68.941 -2.190 RESID 84 (T): H 8.576 8.576 7.592 0.984 RESID 85 (I): N 123.655 123.655 120.770 2.885 RESID 85 (I): HA 3.819 3.819 3.511 0.308 RESID 85 (I): C 174.809 174.809 177.027 -2.218 RESID 85 (I): CA 64.891 64.891 65.584 -0.693 RESID 85 (I): CB 37.797 37.797 37.907 -0.110 RESID 85 (I): H 8.572 8.572 8.049 0.523 RESID 86 (R): N 119.670 119.670 118.615 1.055 RESID 86 (R): HA 4.186 4.186 3.460 0.726 RESID 86 (R): CA 58.766 58.766 58.463 0.303 RESID 86 (R): CB 28.165 28.165 28.345 -0.180 RESID 86 (R): H 9.092 9.092 7.933 1.159 RESID 87 (A): N 121.431 121.431 123.172 -1.741 RESID 87 (A): HA 4.307 4.307 3.909 0.398 RESID 87 (A): CA 53.558 53.558 54.700 -1.143 RESID 87 (A): CB 16.382 16.382 17.923 -1.541 RESID 87 (A): H 8.242 8.242 7.529 0.713 RESID 88 (K): N 122.742 122.742 117.544 5.198 RESID 88 (K): HA 4.011 4.011 3.756 0.255 RESID 88 (K): CA 55.172 55.172 58.735 -3.563 RESID 88 (K): CB 29.078 29.078 31.476 -2.398 RESID 88 (K): H 8.182 8.182 7.909 0.273 RESID 89 (M): N 118.686 118.686 116.535 2.151 RESID 89 (M): HA 3.854 3.854 4.119 -0.265 RESID 89 (M): CA 59.175 59.175 58.514 0.661 RESID 89 (M): CB 31.697 31.697 32.702 -1.005 RESID 89 (M): H 8.504 8.504 7.391 1.113 RESID 90 (V): N 120.987 120.987 116.944 4.043 RESID 90 (V): HA 3.853 3.853 3.777 0.076 RESID 90 (V): C 178.017 178.017 178.086 -0.069 RESID 90 (V): CA 64.868 64.868 64.470 0.398 RESID 90 (V): CB 31.054 31.054 31.466 -0.412 RESID 90 (V): H 7.573 7.573 7.421 0.152 RESID 91 (E): N 124.236 124.236 121.665 2.571 RESID 91 (E): HA 3.802 3.802 3.962 -0.160 RESID 91 (E): C 177.612 177.612 178.677 -1.065 RESID 91 (E): CA 58.414 58.414 59.573 -1.159 RESID 91 (E): CB 30.606 30.606 29.577 1.029 RESID 91 (E): H 8.494 8.494 8.149 0.345 RESID 92 (L): N 114.818 114.818 117.879 -3.061 RESID 92 (L): HA 4.336 4.336 4.416 -0.080 RESID 92 (L): C 177.928 177.928 177.967 -0.039 RESID 92 (L): CA 56.351 56.351 53.620 2.731 RESID 92 (L): CB 39.780 39.780 39.375 0.405 RESID 92 (L): H 8.833 8.833 7.764 1.069 RESID 93 (R): N 123.398 123.398 121.144 2.254 RESID 93 (R): HA 3.997 3.997 3.862 0.135 RESID 93 (R): C 176.350 176.350 177.791 -1.441 RESID 93 (R): CA 58.848 58.848 59.636 -0.788 RESID 93 (R): CB 28.592 28.592 30.000 -1.408 RESID 93 (R): H 7.746 7.746 7.489 0.257 RESID 94 (A): N 122.480 122.480 118.835 3.645 RESID 94 (A): HA 4.261 4.261 4.272 -0.011 RESID 94 (A): C 179.805 179.805 178.672 1.133 RESID 94 (A): CA 54.529 54.529 54.041 0.487 RESID 94 (A): CB 16.423 16.423 18.920 -2.497 RESID 94 (A): H 7.322 7.322 8.487 -1.165 RESID 95 (T): N 116.936 116.936 116.894 0.042 RESID 95 (T): HA 4.045 4.045 3.813 0.232 RESID 95 (T): C 175.007 175.007 176.460 -1.453 RESID 95 (T): CA 64.868 64.868 67.042 -2.174 RESID 95 (T): CB 67.633 67.633 68.226 -0.593 RESID 95 (T): H 8.275 8.275 8.067 0.208 RESID 96 (A): N 123.969 123.969 123.691 0.278 RESID 96 (A): HA 3.904 3.904 4.050 -0.146 RESID 96 (A): C 178.184 178.184 179.037 -0.853 RESID 96 (A): CA 54.098 54.098 55.028 -0.930 RESID 96 (A): CB 18.118 18.118 18.494 -0.376 RESID 96 (A): H 8.688 8.688 8.262 0.426 RESID 97 (R): N 117.393 117.393 116.146 1.247 RESID 97 (R): HA 3.857 3.857 4.257 -0.400 RESID 97 (R): C 176.770 176.770 178.519 -1.749 RESID 97 (R): CA 58.669 58.669 58.653 0.016 RESID 97 (R): CB 28.932 28.932 30.178 -1.246 RESID 97 (R): H 8.073 8.073 7.856 0.217 RESID 98 (E): N 118.029 118.029 120.743 -2.714 RESID 98 (E): HA 4.180 4.180 4.056 0.124 RESID 98 (E): C 178.865 178.865 178.948 -0.083 RESID 98 (E): CA 57.867 57.867 59.461 -1.594 RESID 98 (E): CB 27.704 27.704 29.636 -1.932 RESID 98 (E): H 7.896 7.896 8.177 -0.281 RESID 99 (Q): N 119.735 119.735 118.081 1.654 RESID 99 (Q): HA 4.185 4.185 4.089 0.096 RESID 99 (Q): C 178.146 178.146 178.613 -0.467 RESID 99 (Q): CA 57.748 57.748 58.852 -1.104 RESID 99 (Q): CB 27.529 27.529 28.592 -1.063 RESID 99 (Q): H 8.320 8.320 8.369 -0.049 RESID 100 (I): N 119.676 119.676 117.845 1.831 RESID 100 (I): HA 3.993 3.993 3.993 0.000 RESID 100 (I): C 178.315 178.315 177.817 0.498 RESID 100 (I): CA 60.935 60.935 63.036 -2.101 RESID 100 (I): CB 34.935 34.935 37.218 -2.283 RESID 100 (I): H 8.398 8.398 8.107 0.291 RESID 101 (I): N 120.600 120.600 117.456 3.144 RESID 101 (I): HA 4.027 4.027 3.870 0.157 RESID 101 (I): C 177.006 177.006 178.044 -1.038 RESID 101 (I): CA 62.382 62.382 63.519 -1.137 RESID 101 (I): CB 36.195 36.195 37.880 -1.685 RESID 101 (I): H 8.350 8.350 7.715 0.635 RESID 102 (S): N 116.172 116.172 115.598 0.574 RESID 102 (S): HA 4.589 4.589 4.320 0.269 RESID 102 (S): C 173.845 173.845 175.207 -1.362 RESID 102 (S): CA 58.735 58.735 60.864 -2.130 RESID 102 (S): CB 62.254 62.254 63.888 -1.633 RESID 102 (S): H 7.896 7.896 7.778 0.118 RESID 103 (E): N 122.642 122.642 120.419 2.223 RESID 103 (E): HA 4.473 4.473 4.597 -0.124 RESID 103 (E): C 175.095 175.095 175.151 -0.056 RESID 103 (E): CA 55.006 55.006 54.843 0.163 RESID 103 (E): CB 28.770 28.770 30.312 -1.542 RESID 103 (E): H 7.780 7.780 8.163 -0.383 N HA C CA CB H RESID 7 (R): -2.116 -0.284 1.197 1.744 -3.776 0.057 RESID 8 (E): -0.865 0.039 0.585 1.242 -2.554 -0.144 RESID 9 (R): 0.950 0.288 0.323 -0.369 -1.213 -0.081 RESID 10 (A): -0.530 -0.254 2.410 0.711 -1.298 0.014 RESID 11 (H): 2.039 -0.242 -0.857 0.595 -4.222 0.867 RESID 12 (E): 0.236 1.033 -0.417 -2.118 0.848 -0.612 RESID 13 (A): 0.575 0.208 -1.371 -0.640 -1.285 0.202 RESID 14 (K): 0.794 0.057 -2.128 -1.712 -0.827 0.245 RESID 15 (F): -0.333 0.266 -1.652 -2.661 -0.628 -0.339 RESID 16 (A): 4.472 0.122 -0.049 -0.752 -1.695 0.305 RESID 17 (H): -2.198 0.130 ----- -1.669 -4.658 0.211 RESID 18 (D): 0.763 0.425 ----- -2.495 -1.212 -0.017 RESID 19 (A): 6.171 0.010 ----- 0.622 -2.634 0.388 RESID 20 (E): -0.200 0.125 ----- -2.132 -1.377 -0.351 RESID 21 (L): 4.664 0.130 ----- -1.413 -1.578 -0.146 RESID 22 (N): 0.618 0.892 ----- 0.834 -0.896 0.895 RESID 23 (F): -0.038 0.504 ----- -1.076 -1.555 -0.137 RESID 24 (K): 3.667 0.321 0.148 -0.972 0.249 0.484 RESID 25 (A): -0.575 -0.159 -1.897 -0.820 -1.645 1.184 RESID 26 (E): 7.204 -0.169 1.089 1.091 0.229 0.542 RESID 27 (A): 2.661 -0.367 3.351 1.343 -3.867 0.553 RESID 28 (R): 1.572 -0.065 -1.187 -1.033 -1.849 0.446 RESID 29 (R): 1.397 -0.292 ----- -0.180 0.068 0.406 RESID 30 (N): 4.891 0.053 -0.225 0.116 -2.883 -0.012 RESID 31 (R): 3.158 0.036 -0.445 -0.446 -3.293 0.262 RESID 32 (L): 1.155 -0.085 1.458 -0.683 -0.154 1.169 RESID 33 (L): 3.323 0.181 -1.406 -0.960 0.255 1.569 RESID 34 (G): 3.879 ----- -0.290 -0.646 ----- 0.995 RESID 35 (E): 3.392 -0.150 1.191 2.032 -2.204 1.068 RESID 36 (W): 1.710 0.204 0.403 -1.998 -3.753 0.629 RESID 37 (A): 3.126 0.168 -1.286 -0.942 0.889 0.603 RESID 38 (A): -2.604 0.064 -0.780 -0.879 -0.885 0.757 RESID 39 (G): -2.760 ----- 0.521 -1.324 ----- -0.057 RESID 40 (L): 2.833 0.212 0.296 -1.224 -0.954 0.196 RESID 41 (L): 2.167 -0.096 -1.022 -1.270 -0.882 0.238 RESID 42 (G): 1.483 ----- 0.268 -0.746 ----- 0.099 RESID 43 (K): -0.721 0.078 0.202 -0.720 -1.749 0.087 RESID 44 (T): 0.944 0.244 -1.476 -1.885 -0.034 0.751 RESID 45 (G): -0.532 ----- 0.028 -1.463 ----- 0.267 RESID 46 (D): 4.943 0.089 -0.412 -0.796 -1.779 0.757 RESID 47 (D): 1.824 0.094 ----- -1.245 -1.453 0.533 RESID 48 (A): 0.014 -0.137 ----- -1.776 -2.661 -0.570 RESID 49 (R): 0.470 0.130 ----- -1.452 -1.560 -0.445 RESID 50 (A): 1.055 0.099 ----- -1.405 -1.617 0.446 RESID 51 (Y): -1.455 0.107 1.127 -0.409 -1.409 -0.487 RESID 52 (A): 4.865 -0.179 0.740 1.488 -2.002 0.681 RESID 53 (L): 0.258 0.094 -0.565 -0.824 -0.859 0.260 RESID 54 (T): -1.929 -0.027 ----- -0.163 -1.689 0.601 RESID 55 (V): 4.345 -0.042 ----- -1.267 -2.643 -0.257 RESID 56 (V): 0.438 0.064 ----- -7.157 1.224 0.197 RESID 57 (T): -6.877 -0.050 ----- -1.211 -2.853 -1.427 RESID 58 (S): 1.950 0.355 ----- -2.868 -0.057 0.109 RESID 59 (D): 1.600 -0.173 0.839 -1.772 -3.819 0.105 RESID 60 (F): ----- -0.454 ----- 1.185 -4.649 ----- RESID 63 (P): ----- 0.143 ----- -8.216 -1.386 ----- RESID 64 (G): 3.020 ----- ----- -0.450 ----- 0.764 RESID 65 (D): 0.641 -0.143 ----- 1.992 -1.287 0.941 RESID 66 (E): 0.048 0.638 ----- -2.044 -1.669 0.213 RESID 67 (D): 1.551 0.425 ----- -1.216 -1.206 -0.039 RESID 68 (V): 5.109 0.091 ----- 0.165 -0.920 0.277 RESID 69 (F): 2.806 -0.725 ----- 3.068 -1.494 1.032 RESID 70 (R): -3.305 -0.002 0.963 -1.604 -0.464 1.127 RESID 71 (K): 1.973 0.158 -1.938 -0.555 -0.247 0.012 RESID 72 (L): -2.151 0.051 -1.623 -1.831 -0.909 0.229 RESID 73 (A): 0.719 -0.236 0.655 -1.977 -2.733 0.612 RESID 74 (A): 0.291 0.197 -0.424 -0.489 -1.504 -0.504 RESID 75 (D): -0.480 -0.007 -0.042 -1.648 -3.153 0.309 RESID 76 (L): -3.542 0.037 -0.518 -0.870 -2.594 0.312 RESID 77 (E): 4.327 0.225 -0.440 -0.671 -2.056 0.105 RESID 78 (G): 3.796 ----- -1.911 -1.323 ----- 0.416 RESID 79 (K): 0.533 0.128 0.313 -1.085 -0.359 0.380 RESID 80 (A): -0.279 0.155 -0.352 -1.203 -1.048 0.520 RESID 81 (D): 3.128 -0.061 ----- -2.665 -3.215 -0.069 RESID 82 (E): -0.781 0.191 -0.615 0.655 -1.677 0.027 RESID 83 (E): 3.551 -0.084 0.752 0.880 -0.327 0.339 RESID 84 (T): 2.084 0.059 0.223 -1.144 -2.190 0.984 RESID 85 (I): 2.885 0.308 -2.218 -0.693 -0.110 0.523 RESID 86 (R): 1.055 0.726 ----- 0.303 -0.180 1.159 RESID 87 (A): -1.741 0.398 ----- -1.143 -1.541 0.713 RESID 88 (K): 5.198 0.255 ----- -3.563 -2.398 0.273 RESID 89 (M): 2.151 -0.265 ----- 0.661 -1.005 1.113 RESID 90 (V): 4.043 0.076 -0.069 0.398 -0.412 0.152 RESID 91 (E): 2.571 -0.160 -1.065 -1.159 1.029 0.345 RESID 92 (L): -3.061 -0.080 -0.039 2.731 0.405 1.069 RESID 93 (R): 2.254 0.135 -1.441 -0.788 -1.408 0.257 RESID 94 (A): 3.645 -0.011 1.133 0.487 -2.497 -1.165 RESID 95 (T): 0.042 0.232 -1.453 -2.174 -0.593 0.208 RESID 96 (A): 0.278 -0.146 -0.853 -0.930 -0.376 0.426 RESID 97 (R): 1.247 -0.400 -1.749 0.016 -1.246 0.217 RESID 98 (E): -2.714 0.124 -0.083 -1.594 -1.932 -0.281 RESID 99 (Q): 1.654 0.096 -0.467 -1.104 -1.063 -0.049 RESID 100 (I): 1.831 0.000 0.498 -2.101 -2.283 0.291 RESID 101 (I): 3.144 0.157 -1.038 -1.137 -1.685 0.635 RESID 102 (S): 0.574 0.269 -1.362 -2.130 -1.633 0.118 RESID 103 (E): 2.223 -0.124 -0.056 0.163 -1.542 -0.383 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 94 Average Difference: -1.239 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 90 Average Difference: -0.071 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 65 Average Difference: 0.254 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.789 ppm Count: 96 Average Difference: 0.843 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 1.942 ppm Count: 90 Average Difference: 1.494 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 94 Average Difference: -0.297 +/- 0.504 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 122.206 0.342 RESID 4 (F): HA 4.680 4.680 4.257 0.423 RESID 4 (F): CA 57.087 57.087 57.365 -0.278 RESID 4 (F): CB 38.126 38.126 38.982 -0.856 RESID 4 (F): H 8.328 8.328 8.084 0.244 RESID 7 (R): N 121.962 121.962 126.042 -4.080 RESID 7 (R): HA 4.265 4.265 4.545 -0.280 RESID 7 (R): C 176.683 176.683 175.559 1.124 RESID 7 (R): CA 56.502 56.502 55.185 1.317 RESID 7 (R): CB 28.840 28.840 31.661 -2.821 RESID 7 (R): H 8.339 8.339 8.186 0.153 RESID 8 (E): N 121.095 121.095 120.649 0.446 RESID 8 (E): HA 4.233 4.233 4.219 0.014 RESID 8 (E): C 176.964 176.964 176.229 0.735 RESID 8 (E): CA 57.517 57.517 56.825 0.692 RESID 8 (E): CB 27.744 27.744 30.332 -2.588 RESID 8 (E): H 8.384 8.384 8.529 -0.145 RESID 9 (R): N 121.320 121.320 120.745 0.575 RESID 9 (R): HA 4.310 4.310 4.303 0.007 RESID 9 (R): C 176.563 176.563 176.459 0.104 RESID 9 (R): CA 56.233 56.233 56.468 -0.235 RESID 9 (R): CB 28.977 28.977 30.608 -1.631 RESID 9 (R): H 8.291 8.291 8.394 -0.103 RESID 10 (A): N 123.900 123.900 121.524 2.376 RESID 10 (A): HA 4.333 4.333 4.321 0.012 RESID 10 (A): C 178.129 178.129 175.669 2.460 RESID 10 (A): CA 52.348 52.348 52.687 -0.339 RESID 10 (A): CB 17.396 17.396 17.305 0.091 RESID 10 (A): H 8.225 8.225 8.422 -0.197 RESID 11 (H): N 117.829 117.829 113.247 4.582 RESID 11 (H): HA 4.740 4.740 4.666 0.074 RESID 11 (H): C 175.013 175.013 174.734 0.279 RESID 11 (H): CA 55.041 55.041 55.356 -0.315 RESID 11 (H): CB 27.391 27.391 30.649 -3.258 RESID 11 (H): H 8.500 8.500 8.351 0.149 RESID 12 (E): N 121.398 121.398 122.775 -1.377 RESID 12 (E): HA 4.326 4.326 3.889 0.437 RESID 12 (E): C 176.808 176.808 176.501 0.307 RESID 12 (E): CA 56.517 56.517 56.846 -0.329 RESID 12 (E): CB 28.289 28.289 27.997 0.292 RESID 12 (E): H 8.456 8.456 8.322 0.134 RESID 13 (A): N 124.231 124.231 126.252 -2.021 RESID 13 (A): HA 4.309 4.309 3.916 0.393 RESID 13 (A): C 178.197 178.197 177.305 0.892 RESID 13 (A): CA 53.511 53.511 53.705 -0.194 RESID 13 (A): CB 17.174 17.174 17.540 -0.366 RESID 13 (A): H 8.444 8.444 8.627 -0.183 RESID 14 (K): N 120.159 120.159 117.578 2.581 RESID 14 (K): HA 4.257 4.257 4.372 -0.115 RESID 14 (K): C 176.757 176.757 177.726 -0.969 RESID 14 (K): CA 56.461 56.461 57.275 -0.814 RESID 14 (K): CB 31.191 31.191 32.623 -1.432 RESID 14 (K): H 8.136 8.136 7.513 0.623 RESID 15 (F): N 118.588 118.588 120.299 -1.711 RESID 15 (F): HA 4.527 4.527 4.313 0.214 RESID 15 (F): C 175.635 175.635 177.114 -1.479 RESID 15 (F): CA 57.992 57.992 60.644 -2.651 RESID 15 (F): CB 37.908 37.908 39.139 -1.231 RESID 15 (F): H 7.998 7.998 8.564 -0.566 RESID 16 (A): N 122.847 122.847 119.816 3.031 RESID 16 (A): HA 4.317 4.317 4.288 0.029 RESID 16 (A): C 177.641 177.641 177.664 -0.023 RESID 16 (A): CA 52.317 52.317 53.524 -1.207 RESID 16 (A): CB 17.378 17.378 18.018 -0.640 RESID 16 (A): H 8.172 8.172 8.419 -0.247 RESID 17 (H): N 115.904 115.904 116.695 -0.791 RESID 17 (H): HA 4.839 4.839 4.877 -0.038 RESID 17 (H): CA 54.594 54.594 56.657 -2.063 RESID 17 (H): CB 27.532 27.532 32.889 -5.357 RESID 17 (H): H 8.218 8.218 8.191 0.027 RESID 18 (D): N 121.432 121.432 118.947 2.485 RESID 18 (D): HA 4.758 4.758 4.918 -0.160 RESID 18 (D): CA 53.004 53.004 53.676 -0.672 RESID 18 (D): CB 39.571 39.571 43.915 -4.344 RESID 18 (D): H 8.103 8.103 7.550 0.553 RESID 19 (A): N 126.628 126.628 123.807 2.821 RESID 19 (A): HA 4.303 4.303 4.107 0.196 RESID 19 (A): CA 53.177 53.177 54.784 -1.607 RESID 19 (A): CB 17.231 17.231 18.921 -1.690 RESID 19 (A): H 8.588 8.588 8.545 0.043 RESID 20 (E): N 119.826 119.826 119.499 0.327 RESID 20 (E): HA 4.314 4.314 3.993 0.321 RESID 20 (E): CA 57.403 57.403 59.707 -2.304 RESID 20 (E): CB 27.780 27.780 29.245 -1.466 RESID 20 (E): H 8.391 8.391 8.629 -0.238 RESID 21 (L): N 122.268 122.268 116.382 5.886 RESID 21 (L): HA 4.179 4.179 4.142 0.037 RESID 21 (L): CA 56.531 56.531 57.246 -0.716 RESID 21 (L): CB 40.255 40.255 40.331 -0.076 RESID 21 (L): H 8.134 8.134 8.301 -0.167 RESID 22 (N): N 118.005 118.005 117.956 0.049 RESID 22 (N): HA 4.665 4.665 3.709 0.956 RESID 22 (N): CA 55.493 55.493 55.421 0.072 RESID 22 (N): CB 37.084 37.084 37.963 -0.879 RESID 22 (N): H 8.456 8.456 7.428 1.028 RESID 23 (F): N 121.379 121.379 121.549 -0.170 RESID 23 (F): HA 4.509 4.509 4.090 0.419 RESID 23 (F): CA 59.496 59.496 61.789 -2.293 RESID 23 (F): CB 37.380 37.380 39.209 -1.829 RESID 23 (F): H 8.453 8.453 8.534 -0.081 RESID 24 (K): N 120.674 120.674 117.452 3.222 RESID 24 (K): HA 4.191 4.191 4.015 0.176 RESID 24 (K): C 179.309 179.309 177.781 1.528 RESID 24 (K): CA 58.132 58.132 59.479 -1.347 RESID 24 (K): CB 31.828 31.828 32.522 -0.694 RESID 24 (K): H 8.504 8.504 8.029 0.475 RESID 25 (A): N 123.584 123.584 120.970 2.614 RESID 25 (A): HA 4.146 4.146 4.270 -0.124 RESID 25 (A): C 178.243 178.243 180.484 -2.241 RESID 25 (A): CA 53.760 53.760 54.672 -0.912 RESID 25 (A): CB 16.827 16.827 19.010 -2.183 RESID 25 (A): H 8.841 8.841 7.554 1.287 RESID 26 (E): N 122.239 122.239 118.575 3.664 RESID 26 (E): HA 4.083 4.083 3.903 0.180 RESID 26 (E): C 177.265 177.265 177.677 -0.412 RESID 26 (E): CA 57.850 57.850 59.177 -1.327 RESID 26 (E): CB 28.891 28.891 29.704 -0.813 RESID 26 (E): H 8.482 8.482 8.261 0.221 RESID 27 (A): N 122.124 122.124 117.388 4.736 RESID 27 (A): HA 4.352 4.352 4.364 -0.012 RESID 27 (A): C 180.552 180.552 177.508 3.044 RESID 27 (A): CA 53.519 53.519 51.528 1.991 RESID 27 (A): CB 16.410 16.410 18.442 -2.033 RESID 27 (A): H 8.043 8.043 7.761 0.282 RESID 28 (R): N 120.375 120.375 118.022 2.353 RESID 28 (R): HA 4.441 4.441 4.573 -0.132 RESID 28 (R): C 176.309 176.309 177.124 -0.815 RESID 28 (R): CA 55.369 55.369 55.954 -0.585 RESID 28 (R): CB 28.480 28.480 31.327 -2.847 RESID 28 (R): H 8.101 8.101 7.945 0.156 RESID 29 (R): N 122.734 122.734 119.597 3.137 RESID 29 (R): HA 3.743 3.743 4.027 -0.284 RESID 29 (R): CA 58.672 58.672 59.294 -0.622 RESID 29 (R): CB 29.051 29.051 29.743 -0.692 RESID 29 (R): H 8.901 8.901 7.370 1.531 RESID 30 (N): N 119.961 119.961 114.358 5.603 RESID 30 (N): HA 4.634 4.634 4.741 -0.107 RESID 30 (N): C 175.888 175.888 176.409 -0.521 RESID 30 (N): CA 55.147 55.147 54.711 0.436 RESID 30 (N): CB 35.418 35.418 38.607 -3.189 RESID 30 (N): H 8.429 8.429 8.355 0.074 RESID 31 (R): N 123.400 123.400 122.245 1.155 RESID 31 (R): HA 4.282 4.282 4.072 0.210 RESID 31 (R): C 177.804 177.804 178.114 -0.310 RESID 31 (R): CA 58.132 58.132 58.893 -0.761 RESID 31 (R): CB 27.636 27.636 29.783 -2.147 RESID 31 (R): H 8.052 8.052 7.670 0.382 RESID 32 (L): N 119.872 119.872 118.936 0.936 RESID 32 (L): HA 4.318 4.318 4.435 -0.117 RESID 32 (L): C 180.602 180.602 179.208 1.394 RESID 32 (L): CA 56.471 56.471 57.678 -1.207 RESID 32 (L): CB 40.558 40.558 41.855 -1.297 RESID 32 (L): H 8.752 8.752 7.544 1.208 RESID 33 (L): N 124.468 124.468 119.119 5.349 RESID 33 (L): HA 4.301 4.301 4.044 0.257 RESID 33 (L): C 177.992 177.992 179.098 -1.106 RESID 33 (L): CA 56.482 56.482 57.871 -1.389 RESID 33 (L): CB 41.626 41.626 41.334 0.292 RESID 33 (L): H 9.273 9.273 8.016 1.257 RESID 34 (G): N 109.045 109.045 104.804 4.241 RESID 34 (G): C 174.530 174.530 175.603 -1.073 RESID 34 (G): CA 45.447 45.447 46.839 -1.392 RESID 34 (G): H 8.907 8.907 8.090 0.817 RESID 35 (E): N 123.414 123.414 122.114 1.300 RESID 35 (E): HA 4.177 4.177 4.239 -0.062 RESID 35 (E): C 178.866 178.866 178.734 0.132 RESID 35 (E): CA 59.564 59.564 58.205 1.359 RESID 35 (E): CB 27.692 27.692 29.453 -1.761 RESID 35 (E): H 8.935 8.935 7.810 1.125 RESID 36 (W): N 124.774 124.774 122.569 2.205 RESID 36 (W): HA 4.604 4.604 4.334 0.270 RESID 36 (W): C 177.618 177.618 177.389 0.229 RESID 36 (W): CA 58.867 58.867 60.634 -1.767 RESID 36 (W): CB 26.021 26.021 29.452 -3.431 RESID 36 (W): H 8.531 8.531 7.770 0.761 RESID 37 (A): N 123.777 123.777 121.097 2.680 RESID 37 (A): HA 3.403 3.403 3.155 0.248 RESID 37 (A): C 177.427 177.427 179.021 -1.594 RESID 37 (A): CA 53.148 53.148 54.280 -1.132 RESID 37 (A): CB 18.440 18.440 17.777 0.663 RESID 37 (A): H 9.141 9.141 7.818 1.323 RESID 38 (A): N 119.259 119.259 121.912 -2.653 RESID 38 (A): HA 3.523 3.523 3.629 -0.106 RESID 38 (A): C 178.670 178.670 179.444 -0.774 RESID 38 (A): CA 53.882 53.882 55.444 -1.562 RESID 38 (A): CB 17.083 17.083 18.171 -1.088 RESID 38 (A): H 8.788 8.788 8.502 0.286 RESID 39 (G): N 104.011 104.011 106.579 -2.568 RESID 39 (G): C 177.232 177.232 176.142 1.090 RESID 39 (G): CA 45.519 45.519 46.915 -1.396 RESID 39 (G): H 7.756 7.756 8.004 -0.248 RESID 40 (L): N 125.340 125.340 121.329 4.011 RESID 40 (L): HA 4.111 4.111 3.885 0.226 RESID 40 (L): C 178.203 178.203 178.592 -0.389 RESID 40 (L): CA 56.123 56.123 57.147 -1.024 RESID 40 (L): CB 40.764 40.764 41.332 -0.568 RESID 40 (L): H 7.511 7.511 7.193 0.318 RESID 41 (L): N 117.234 117.234 115.721 1.513 RESID 41 (L): HA 4.139 4.139 3.903 0.236 RESID 41 (L): C 176.119 176.119 178.185 -2.066 RESID 41 (L): CA 53.213 53.213 56.715 -3.502 RESID 41 (L): CB 41.092 41.092 42.425 -1.333 RESID 41 (L): H 7.692 7.692 8.059 -0.367 RESID 42 (G): N 109.595 109.595 103.816 5.779 RESID 42 (G): C 173.775 173.775 173.991 -0.216 RESID 42 (G): CA 44.409 44.409 44.367 0.042 RESID 42 (G): H 7.896 7.896 7.884 0.012 RESID 43 (K): N 119.965 119.965 121.715 -1.750 RESID 43 (K): HA 4.737 4.737 4.584 0.153 RESID 43 (K): C 175.246 175.246 175.270 -0.024 RESID 43 (K): CA 54.189 54.189 55.300 -1.111 RESID 43 (K): CB 33.208 33.208 33.818 -0.610 RESID 43 (K): H 8.104 8.104 8.150 -0.046 RESID 44 (T): N 114.199 114.199 112.432 1.767 RESID 44 (T): HA 4.773 4.773 4.537 0.236 RESID 44 (T): C 174.392 174.392 175.627 -1.235 RESID 44 (T): CA 58.348 58.348 60.097 -1.749 RESID 44 (T): CB 70.921 70.921 71.438 -0.517 RESID 44 (T): H 8.958 8.958 8.225 0.733 RESID 45 (G): N 109.657 109.657 110.983 -1.326 RESID 45 (G): C 175.330 175.330 175.020 0.310 RESID 45 (G): CA 45.315 45.315 46.474 -1.159 RESID 45 (G): H 8.885 8.885 8.636 0.249 RESID 46 (D): N 128.403 128.403 123.748 4.655 RESID 46 (D): HA 4.561 4.561 4.530 0.031 RESID 46 (D): C 177.343 177.343 177.422 -0.079 RESID 46 (D): CA 55.829 55.829 55.813 0.016 RESID 46 (D): CB 39.039 39.039 40.758 -1.719 RESID 46 (D): H 9.318 9.318 8.454 0.864 RESID 47 (D): N 121.367 121.367 119.961 1.406 RESID 47 (D): HA 4.668 4.668 4.386 0.282 RESID 47 (D): CA 55.545 55.545 57.421 -1.876 RESID 47 (D): CB 39.415 39.415 41.106 -1.691 RESID 47 (D): H 8.521 8.521 8.071 0.450 RESID 48 (A): N 123.210 123.210 122.889 0.321 RESID 48 (A): HA 3.940 3.940 4.000 -0.060 RESID 48 (A): CA 53.331 53.331 55.196 -1.865 RESID 48 (A): CB 16.036 16.036 18.569 -2.533 RESID 48 (A): H 7.262 7.262 7.571 -0.309 RESID 49 (R): N 120.088 120.088 118.937 1.151 RESID 49 (R): HA 4.126 4.126 4.056 0.070 RESID 49 (R): CA 57.876 57.876 59.204 -1.328 RESID 49 (R): CB 28.774 28.774 30.314 -1.540 RESID 49 (R): H 7.805 7.805 7.884 -0.079 RESID 50 (A): N 121.061 121.061 119.526 1.535 RESID 50 (A): HA 4.218 4.218 4.181 0.037 RESID 50 (A): CA 53.399 53.399 54.467 -1.068 RESID 50 (A): CB 16.672 16.672 19.014 -2.342 RESID 50 (A): H 8.387 8.387 8.158 0.229 RESID 51 (Y): N 119.264 119.264 120.969 -1.705 RESID 51 (Y): HA 4.231 4.231 4.203 0.028 RESID 51 (Y): C 178.335 178.335 176.869 1.466 RESID 51 (Y): CA 60.493 60.493 60.426 0.067 RESID 51 (Y): CB 37.094 37.094 38.827 -1.733 RESID 51 (Y): H 8.095 8.095 8.269 -0.174 RESID 52 (A): N 124.002 124.002 120.391 3.611 RESID 52 (A): HA 3.899 3.899 4.076 -0.177 RESID 52 (A): C 178.352 178.352 177.418 0.934 RESID 52 (A): CA 54.394 54.394 53.285 1.109 RESID 52 (A): CB 16.369 16.369 17.816 -1.447 RESID 52 (A): H 8.651 8.651 8.313 0.338 RESID 53 (L): N 116.593 116.593 115.727 0.866 RESID 53 (L): HA 4.301 4.301 4.243 0.058 RESID 53 (L): C 177.452 177.452 178.314 -0.862 RESID 53 (L): CA 55.412 55.412 56.437 -1.025 RESID 53 (L): CB 40.510 40.510 42.080 -1.570 RESID 53 (L): H 7.664 7.664 7.387 0.277 RESID 54 (T): N 110.998 110.998 112.935 -1.937 RESID 54 (T): HA 4.401 4.401 4.394 0.007 RESID 54 (T): CA 61.997 61.997 61.825 0.172 RESID 54 (T): CB 67.988 67.988 69.685 -1.697 RESID 54 (T): H 7.962 7.962 7.762 0.200 RESID 55 (V): N 123.907 123.907 121.853 2.054 RESID 55 (V): HA 3.869 3.869 3.880 -0.011 RESID 55 (V): CA 62.373 62.373 63.708 -1.335 RESID 55 (V): CB 29.037 29.037 32.378 -3.341 RESID 55 (V): H 7.217 7.217 7.631 -0.414 RESID 56 (V): N 119.176 119.176 114.108 5.068 RESID 56 (V): HA 4.300 4.300 4.124 0.176 RESID 56 (V): CA 55.363 55.363 62.571 -7.208 RESID 56 (V): CB 32.466 32.466 31.261 1.205 RESID 56 (V): H 7.474 7.474 7.470 0.004 RESID 57 (T): N 114.951 114.951 120.635 -5.684 RESID 57 (T): HA 4.509 4.509 4.542 -0.033 RESID 57 (T): CA 60.698 60.698 61.169 -0.471 RESID 57 (T): CB 68.177 68.177 69.767 -1.590 RESID 57 (T): H 7.992 7.992 8.392 -0.400 RESID 58 (S): N 119.820 119.820 115.239 4.581 RESID 58 (S): HA 4.554 4.554 4.755 -0.201 RESID 58 (S): CA 57.409 57.409 57.778 -0.369 RESID 58 (S): CB 62.399 62.399 65.413 -3.014 RESID 58 (S): H 8.473 8.473 8.238 0.235 RESID 59 (D): N 122.199 122.199 120.325 1.874 RESID 59 (D): HA 4.762 4.762 4.858 -0.096 RESID 59 (D): C 175.459 175.459 175.107 0.352 RESID 59 (D): CA 52.469 52.469 53.257 -0.788 RESID 59 (D): CB 39.455 39.455 41.196 -1.741 RESID 59 (D): H 8.285 8.285 8.476 -0.191 RESID 60 (F): HA 4.182 4.182 4.721 -0.539 RESID 60 (F): CA 59.253 59.253 57.279 1.974 RESID 60 (F): CB 35.163 35.163 42.469 -7.306 RESID 63 (P): HA 4.606 4.606 4.962 -0.356 RESID 63 (P): CA 55.716 55.716 62.818 -7.102 RESID 63 (P): CB 30.732 30.732 30.619 0.113 RESID 64 (G): N 110.382 110.382 110.427 -0.045 RESID 64 (G): CA 44.280 44.280 45.856 -1.576 RESID 64 (G): H 8.706 8.706 8.464 0.242 RESID 65 (D): N 121.977 121.977 122.165 -0.188 RESID 65 (D): HA 4.663 4.663 4.615 0.048 RESID 65 (D): CA 55.765 55.765 54.368 1.397 RESID 65 (D): CB 39.579 39.579 40.651 -1.073 RESID 65 (D): H 8.661 8.661 8.393 0.268 RESID 66 (E): N 120.065 120.065 120.661 -0.596 RESID 66 (E): HA 4.437 4.437 4.074 0.363 RESID 66 (E): CA 57.520 57.520 57.602 -0.083 RESID 66 (E): CB 27.598 27.598 28.334 -0.736 RESID 66 (E): H 8.643 8.643 8.414 0.229 RESID 67 (D): N 120.033 120.033 121.206 -1.173 RESID 67 (D): HA 4.609 4.609 4.885 -0.276 RESID 67 (D): CA 55.601 55.601 54.543 1.058 RESID 67 (D): CB 39.106 39.106 42.943 -3.837 RESID 67 (D): H 8.272 8.272 8.565 -0.293 RESID 68 (V): N 123.206 123.206 120.321 2.885 RESID 68 (V): HA 3.817 3.817 3.961 -0.144 RESID 68 (V): CA 65.715 65.715 64.424 1.291 RESID 68 (V): CB 30.705 30.705 32.349 -1.644 RESID 68 (V): H 8.045 8.045 7.663 0.382 RESID 69 (F): N 120.600 120.600 120.490 0.110 RESID 69 (F): HA 4.158 4.158 4.152 0.006 RESID 69 (F): CA 61.013 61.013 60.401 0.612 RESID 69 (F): CB 37.455 37.455 38.001 -0.546 RESID 69 (F): H 8.488 8.488 8.297 0.191 RESID 70 (R): N 117.820 117.820 118.394 -0.574 RESID 70 (R): HA 3.755 3.755 4.063 -0.308 RESID 70 (R): C 178.813 178.813 177.138 1.675 RESID 70 (R): CA 58.184 58.184 58.626 -0.442 RESID 70 (R): CB 28.899 28.899 29.827 -0.928 RESID 70 (R): H 8.611 8.611 8.662 -0.051 RESID 71 (K): N 121.726 121.726 116.553 5.173 RESID 71 (K): HA 4.253 4.253 4.391 -0.138 RESID 71 (K): C 177.020 177.020 177.843 -0.823 RESID 71 (K): CA 58.490 58.490 55.910 2.580 RESID 71 (K): CB 31.216 31.216 32.866 -1.650 RESID 71 (K): H 7.686 7.686 7.471 0.215 RESID 72 (L): N 119.355 119.355 123.009 -3.654 RESID 72 (L): HA 4.051 4.051 3.891 0.160 RESID 72 (L): C 177.378 177.378 178.361 -0.983 RESID 72 (L): CA 56.317 56.317 58.329 -2.012 RESID 72 (L): CB 41.148 41.148 41.914 -0.766 RESID 72 (L): H 8.215 8.215 7.575 0.640 RESID 73 (A): N 121.106 121.106 119.392 1.714 RESID 73 (A): HA 3.767 3.767 3.647 0.120 RESID 73 (A): C 179.644 179.644 178.355 1.289 RESID 73 (A): CA 53.263 53.263 54.749 -1.486 RESID 73 (A): CB 15.930 15.930 17.693 -1.763 RESID 73 (A): H 9.143 9.143 8.041 1.102 RESID 74 (A): N 119.383 119.383 119.878 -0.495 RESID 74 (A): HA 4.384 4.384 4.082 0.302 RESID 74 (A): C 179.752 179.752 180.145 -0.393 RESID 74 (A): CA 53.524 53.524 54.356 -0.832 RESID 74 (A): CB 17.094 17.094 18.374 -1.280 RESID 74 (A): H 7.403 7.403 7.375 0.028 RESID 75 (D): N 120.226 120.226 119.862 0.364 RESID 75 (D): HA 4.523 4.523 4.398 0.125 RESID 75 (D): C 177.704 177.704 176.917 0.787 RESID 75 (D): CA 55.312 55.312 57.031 -1.719 RESID 75 (D): CB 38.326 38.326 41.162 -2.836 RESID 75 (D): H 8.536 8.536 8.367 0.169 RESID 76 (L): N 115.468 115.468 117.383 -1.915 RESID 76 (L): HA 4.392 4.392 4.391 0.001 RESID 76 (L): C 174.790 174.790 175.324 -0.534 RESID 76 (L): CA 52.624 52.624 53.081 -0.457 RESID 76 (L): CB 39.594 39.594 42.225 -2.631 RESID 76 (L): H 8.612 8.612 7.951 0.661 RESID 77 (E): N 124.725 124.725 121.139 3.586 RESID 77 (E): HA 4.343 4.343 4.111 0.232 RESID 77 (E): C 176.953 176.953 177.396 -0.443 RESID 77 (E): CA 57.345 57.345 57.878 -0.533 RESID 77 (E): CB 27.555 27.555 29.489 -1.935 RESID 77 (E): H 7.158 7.158 7.196 -0.038 RESID 78 (G): N 118.105 118.105 114.408 3.697 RESID 78 (G): C 173.075 173.075 174.842 -1.767 RESID 78 (G): CA 44.269 44.269 45.792 -1.523 RESID 78 (G): H 9.392 9.392 9.011 0.381 RESID 79 (K): N 120.237 120.237 119.326 0.911 RESID 79 (K): HA 4.663 4.663 4.511 0.152 RESID 79 (K): C 175.050 175.050 174.736 0.314 RESID 79 (K): CA 54.683 54.683 55.475 -0.792 RESID 79 (K): CB 33.435 33.435 33.412 0.023 RESID 79 (K): H 8.809 8.809 8.175 0.634 RESID 80 (A): N 121.135 121.135 121.067 0.068 RESID 80 (A): HA 4.893 4.893 4.689 0.204 RESID 80 (A): C 174.051 174.051 174.619 -0.568 RESID 80 (A): CA 50.289 50.289 51.236 -0.947 RESID 80 (A): CB 20.483 20.483 21.313 -0.830 RESID 80 (A): H 8.169 8.169 7.568 0.601 RESID 81 (D): N 121.569 121.569 119.045 2.524 RESID 81 (D): HA 4.898 4.898 5.010 -0.112 RESID 81 (D): CA 50.397 50.397 52.769 -2.372 RESID 81 (D): CB 40.401 40.401 43.044 -2.643 RESID 81 (D): H 8.330 8.330 8.360 -0.030 RESID 82 (E): N 119.843 119.843 121.705 -1.862 RESID 82 (E): HA 4.185 4.185 4.301 -0.116 RESID 82 (E): C 177.350 177.350 178.907 -1.557 RESID 82 (E): CA 59.676 59.676 60.474 -0.798 RESID 82 (E): CB 27.893 27.893 30.006 -2.113 RESID 82 (E): H 8.923 8.923 8.765 0.158 RESID 83 (E): N 119.348 119.348 116.306 3.042 RESID 83 (E): HA 4.177 4.177 4.236 -0.059 RESID 83 (E): C 178.794 178.794 178.734 0.060 RESID 83 (E): CA 59.082 59.082 59.170 -0.088 RESID 83 (E): CB 28.879 28.879 29.236 -0.357 RESID 83 (E): H 8.832 8.832 8.887 -0.055 RESID 84 (T): N 119.892 119.892 115.340 4.552 RESID 84 (T): HA 4.140 4.140 4.241 -0.101 RESID 84 (T): C 176.165 176.165 176.796 -0.631 RESID 84 (T): CA 65.721 65.721 65.763 -0.042 RESID 84 (T): CB 66.751 66.751 69.080 -2.329 RESID 84 (T): H 8.576 8.576 7.433 1.143 RESID 85 (I): N 123.655 123.655 123.837 -0.182 RESID 85 (I): HA 3.819 3.819 3.818 0.001 RESID 85 (I): C 174.809 174.809 177.419 -2.610 RESID 85 (I): CA 64.891 64.891 65.651 -0.760 RESID 85 (I): CB 37.797 37.797 38.136 -0.339 RESID 85 (I): H 8.572 8.572 8.781 -0.209 RESID 86 (R): N 119.670 119.670 118.187 1.483 RESID 86 (R): HA 4.186 4.186 4.218 -0.032 RESID 86 (R): CA 58.766 58.766 58.084 0.682 RESID 86 (R): CB 28.165 28.165 29.891 -1.726 RESID 86 (R): H 9.092 9.092 8.054 1.038 RESID 87 (A): N 121.431 121.431 120.237 1.194 RESID 87 (A): HA 4.307 4.307 4.571 -0.264 RESID 87 (A): CA 53.558 53.558 51.344 2.214 RESID 87 (A): CB 16.382 16.382 18.944 -2.562 RESID 87 (A): H 8.242 8.242 7.533 0.709 RESID 88 (K): N 122.742 122.742 119.558 3.184 RESID 88 (K): HA 4.011 4.011 4.339 -0.328 RESID 88 (K): CA 55.172 55.172 57.459 -2.287 RESID 88 (K): CB 29.078 29.078 33.528 -4.450 RESID 88 (K): H 8.182 8.182 8.016 0.166 RESID 89 (M): N 118.686 118.686 117.903 0.783 RESID 89 (M): HA 3.854 3.854 4.148 -0.294 RESID 89 (M): CA 59.175 59.175 58.437 0.738 RESID 89 (M): CB 31.697 31.697 32.750 -1.053 RESID 89 (M): H 8.504 8.504 7.687 0.817 RESID 90 (V): N 120.987 120.987 116.241 4.746 RESID 90 (V): HA 3.853 3.853 3.587 0.266 RESID 90 (V): C 178.017 178.017 178.383 -0.366 RESID 90 (V): CA 64.868 64.868 65.334 -0.466 RESID 90 (V): CB 31.054 31.054 31.421 -0.367 RESID 90 (V): H 7.573 7.573 8.000 -0.427 RESID 91 (E): N 124.236 124.236 121.028 3.208 RESID 91 (E): HA 3.802 3.802 4.039 -0.237 RESID 91 (E): C 177.612 177.612 178.209 -0.597 RESID 91 (E): CA 58.414 58.414 59.391 -0.977 RESID 91 (E): CB 30.606 30.606 29.541 1.065 RESID 91 (E): H 8.494 8.494 8.124 0.370 RESID 92 (L): N 114.818 114.818 114.037 0.781 RESID 92 (L): HA 4.336 4.336 4.587 -0.251 RESID 92 (L): C 177.928 177.928 177.291 0.637 RESID 92 (L): CA 56.351 56.351 54.736 1.615 RESID 92 (L): CB 39.780 39.780 40.473 -0.693 RESID 92 (L): H 8.833 8.833 7.426 1.407 RESID 93 (R): N 123.398 123.398 121.712 1.686 RESID 93 (R): HA 3.997 3.997 3.812 0.185 RESID 93 (R): C 176.350 176.350 177.686 -1.336 RESID 93 (R): CA 58.848 58.848 59.826 -0.978 RESID 93 (R): CB 28.592 28.592 30.033 -1.441 RESID 93 (R): H 7.746 7.746 7.588 0.158 RESID 94 (A): N 122.480 122.480 120.061 2.419 RESID 94 (A): HA 4.261 4.261 4.083 0.178 RESID 94 (A): C 179.805 179.805 179.567 0.238 RESID 94 (A): CA 54.529 54.529 55.147 -0.618 RESID 94 (A): CB 16.423 16.423 17.793 -1.370 RESID 94 (A): H 7.322 7.322 7.943 -0.621 RESID 95 (T): N 116.936 116.936 115.812 1.124 RESID 95 (T): HA 4.045 4.045 3.848 0.197 RESID 95 (T): C 175.007 175.007 176.641 -1.634 RESID 95 (T): CA 64.868 64.868 66.600 -1.732 RESID 95 (T): CB 67.633 67.633 68.409 -0.776 RESID 95 (T): H 8.275 8.275 8.006 0.269 RESID 96 (A): N 123.969 123.969 121.994 1.975 RESID 96 (A): HA 3.904 3.904 4.035 -0.131 RESID 96 (A): C 178.184 178.184 178.702 -0.518 RESID 96 (A): CA 54.098 54.098 54.674 -0.576 RESID 96 (A): CB 18.118 18.118 18.523 -0.405 RESID 96 (A): H 8.688 8.688 8.561 0.127 RESID 97 (R): N 117.393 117.393 118.853 -1.460 RESID 97 (R): HA 3.857 3.857 4.152 -0.295 RESID 97 (R): C 176.770 176.770 178.533 -1.763 RESID 97 (R): CA 58.669 58.669 58.210 0.459 RESID 97 (R): CB 28.932 28.932 29.820 -0.888 RESID 97 (R): H 8.073 8.073 7.602 0.471 RESID 98 (E): N 118.029 118.029 119.661 -1.632 RESID 98 (E): HA 4.180 4.180 3.889 0.291 RESID 98 (E): C 178.865 178.865 179.281 -0.416 RESID 98 (E): CA 57.867 57.867 59.727 -1.861 RESID 98 (E): CB 27.704 27.704 29.272 -1.568 RESID 98 (E): H 7.896 7.896 8.420 -0.524 RESID 99 (Q): N 119.735 119.735 117.647 2.088 RESID 99 (Q): HA 4.185 4.185 4.025 0.160 RESID 99 (Q): C 178.146 178.146 179.046 -0.900 RESID 99 (Q): CA 57.748 57.748 58.430 -0.682 RESID 99 (Q): CB 27.529 27.529 28.571 -1.042 RESID 99 (Q): H 8.320 8.320 8.339 -0.019 RESID 100 (I): N 119.676 119.676 119.987 -0.311 RESID 100 (I): HA 3.993 3.993 3.787 0.206 RESID 100 (I): C 178.315 178.315 178.465 -0.150 RESID 100 (I): CA 60.935 60.935 63.919 -2.984 RESID 100 (I): CB 34.935 34.935 36.839 -1.904 RESID 100 (I): H 8.398 8.398 7.904 0.494 RESID 101 (I): N 120.600 120.600 116.724 3.876 RESID 101 (I): HA 4.027 4.027 3.604 0.423 RESID 101 (I): C 177.006 177.006 177.054 -0.048 RESID 101 (I): CA 62.382 62.382 63.987 -1.605 RESID 101 (I): CB 36.195 36.195 37.405 -1.210 RESID 101 (I): H 8.350 8.350 7.548 0.802 RESID 102 (S): N 116.172 116.172 113.462 2.710 RESID 102 (S): HA 4.589 4.589 4.522 0.067 RESID 102 (S): C 173.845 173.845 174.358 -0.513 RESID 102 (S): CA 58.735 58.735 59.592 -0.857 RESID 102 (S): CB 62.254 62.254 63.499 -1.245 RESID 102 (S): H 7.896 7.896 7.598 0.298 RESID 103 (E): N 122.642 122.642 120.120 2.522 RESID 103 (E): HA 4.473 4.473 4.439 0.034 RESID 103 (E): C 175.095 175.095 175.916 -0.821 RESID 103 (E): CA 55.006 55.006 55.709 -0.703 RESID 103 (E): CB 28.770 28.770 30.915 -2.145 RESID 103 (E): H 7.780 7.780 7.693 0.087 N HA C CA CB H RESID 7 (R): -4.080 -0.280 1.124 1.317 -2.821 0.153 RESID 8 (E): 0.446 0.014 0.735 0.692 -2.588 -0.145 RESID 9 (R): 0.575 0.007 0.104 -0.235 -1.631 -0.103 RESID 10 (A): 2.376 0.012 2.460 -0.339 0.091 -0.197 RESID 11 (H): 4.582 0.074 0.279 -0.315 -3.258 0.149 RESID 12 (E): -1.377 0.437 0.307 -0.329 0.292 0.134 RESID 13 (A): -2.021 0.393 0.892 -0.194 -0.366 -0.183 RESID 14 (K): 2.581 -0.115 -0.969 -0.814 -1.432 0.623 RESID 15 (F): -1.711 0.214 -1.479 -2.651 -1.231 -0.566 RESID 16 (A): 3.031 0.029 -0.023 -1.207 -0.640 -0.247 RESID 17 (H): -0.791 -0.038 ----- -2.063 -5.357 0.027 RESID 18 (D): 2.485 -0.160 ----- -0.672 -4.344 0.553 RESID 19 (A): 2.821 0.196 ----- -1.607 -1.690 0.043 RESID 20 (E): 0.327 0.321 ----- -2.304 -1.466 -0.238 RESID 21 (L): 5.886 0.037 ----- -0.716 -0.076 -0.167 RESID 22 (N): 0.049 0.956 ----- 0.072 -0.879 1.028 RESID 23 (F): -0.170 0.419 ----- -2.293 -1.829 -0.081 RESID 24 (K): 3.222 0.176 1.528 -1.347 -0.694 0.475 RESID 25 (A): 2.614 -0.124 -2.241 -0.912 -2.183 1.287 RESID 26 (E): 3.664 0.180 -0.412 -1.327 -0.813 0.221 RESID 27 (A): 4.736 -0.012 3.044 1.991 -2.033 0.282 RESID 28 (R): 2.353 -0.132 -0.815 -0.585 -2.847 0.156 RESID 29 (R): 3.137 -0.284 ----- -0.622 -0.692 1.531 RESID 30 (N): 5.603 -0.107 -0.521 0.436 -3.189 0.074 RESID 31 (R): 1.155 0.210 -0.310 -0.761 -2.147 0.382 RESID 32 (L): 0.936 -0.117 1.394 -1.207 -1.297 1.208 RESID 33 (L): 5.349 0.257 -1.106 -1.389 0.292 1.257 RESID 34 (G): 4.241 ----- -1.073 -1.392 ----- 0.817 RESID 35 (E): 1.300 -0.062 0.132 1.359 -1.761 1.125 RESID 36 (W): 2.205 0.270 0.229 -1.767 -3.431 0.761 RESID 37 (A): 2.680 0.248 -1.594 -1.132 0.663 1.323 RESID 38 (A): -2.653 -0.106 -0.774 -1.562 -1.088 0.286 RESID 39 (G): -2.568 ----- 1.090 -1.396 ----- -0.248 RESID 40 (L): 4.011 0.226 -0.389 -1.024 -0.568 0.318 RESID 41 (L): 1.513 0.236 -2.066 -3.502 -1.333 -0.367 RESID 42 (G): 5.779 ----- -0.216 0.042 ----- 0.012 RESID 43 (K): -1.750 0.153 -0.024 -1.111 -0.610 -0.046 RESID 44 (T): 1.767 0.236 -1.235 -1.749 -0.517 0.733 RESID 45 (G): -1.326 ----- 0.310 -1.159 ----- 0.249 RESID 46 (D): 4.655 0.031 -0.079 0.016 -1.719 0.864 RESID 47 (D): 1.406 0.282 ----- -1.876 -1.691 0.450 RESID 48 (A): 0.321 -0.060 ----- -1.865 -2.533 -0.309 RESID 49 (R): 1.151 0.070 ----- -1.328 -1.540 -0.079 RESID 50 (A): 1.535 0.037 ----- -1.068 -2.342 0.229 RESID 51 (Y): -1.705 0.028 1.466 0.067 -1.733 -0.174 RESID 52 (A): 3.611 -0.177 0.934 1.109 -1.447 0.338 RESID 53 (L): 0.866 0.058 -0.862 -1.025 -1.570 0.277 RESID 54 (T): -1.937 0.007 ----- 0.172 -1.697 0.200 RESID 55 (V): 2.054 -0.011 ----- -1.335 -3.341 -0.414 RESID 56 (V): 5.068 0.176 ----- -7.208 1.205 0.004 RESID 57 (T): -5.684 -0.033 ----- -0.471 -1.590 -0.400 RESID 58 (S): 4.581 -0.201 ----- -0.369 -3.014 0.235 RESID 59 (D): 1.874 -0.096 0.352 -0.788 -1.741 -0.191 RESID 60 (F): ----- -0.539 ----- 1.974 -7.306 ----- RESID 63 (P): ----- -0.356 ----- -7.102 0.113 ----- RESID 64 (G): -0.045 ----- ----- -1.576 ----- 0.242 RESID 65 (D): -0.188 0.048 ----- 1.397 -1.073 0.268 RESID 66 (E): -0.596 0.363 ----- -0.083 -0.736 0.229 RESID 67 (D): -1.173 -0.276 ----- 1.058 -3.837 -0.293 RESID 68 (V): 2.885 -0.144 ----- 1.291 -1.644 0.382 RESID 69 (F): 0.110 0.006 ----- 0.612 -0.546 0.191 RESID 70 (R): -0.574 -0.308 1.675 -0.442 -0.928 -0.051 RESID 71 (K): 5.173 -0.138 -0.823 2.580 -1.650 0.215 RESID 72 (L): -3.654 0.160 -0.983 -2.012 -0.766 0.640 RESID 73 (A): 1.714 0.120 1.289 -1.486 -1.763 1.102 RESID 74 (A): -0.495 0.302 -0.393 -0.832 -1.280 0.028 RESID 75 (D): 0.364 0.125 0.787 -1.719 -2.836 0.169 RESID 76 (L): -1.915 0.001 -0.534 -0.457 -2.631 0.661 RESID 77 (E): 3.586 0.232 -0.443 -0.533 -1.935 -0.038 RESID 78 (G): 3.697 ----- -1.767 -1.523 ----- 0.381 RESID 79 (K): 0.911 0.152 0.314 -0.792 0.023 0.634 RESID 80 (A): 0.068 0.204 -0.568 -0.947 -0.830 0.601 RESID 81 (D): 2.524 -0.112 ----- -2.372 -2.643 -0.030 RESID 82 (E): -1.862 -0.116 -1.557 -0.798 -2.113 0.158 RESID 83 (E): 3.042 -0.059 0.060 -0.088 -0.357 -0.055 RESID 84 (T): 4.552 -0.101 -0.631 -0.042 -2.329 1.143 RESID 85 (I): -0.182 0.001 -2.610 -0.760 -0.339 -0.209 RESID 86 (R): 1.483 -0.032 ----- 0.682 -1.726 1.038 RESID 87 (A): 1.194 -0.264 ----- 2.214 -2.562 0.709 RESID 88 (K): 3.184 -0.328 ----- -2.287 -4.450 0.166 RESID 89 (M): 0.783 -0.294 ----- 0.738 -1.053 0.817 RESID 90 (V): 4.746 0.266 -0.366 -0.466 -0.367 -0.427 RESID 91 (E): 3.208 -0.237 -0.597 -0.977 1.065 0.370 RESID 92 (L): 0.781 -0.251 0.637 1.615 -0.693 1.407 RESID 93 (R): 1.686 0.185 -1.336 -0.978 -1.441 0.158 RESID 94 (A): 2.419 0.178 0.238 -0.618 -1.370 -0.621 RESID 95 (T): 1.124 0.197 -1.634 -1.732 -0.776 0.269 RESID 96 (A): 1.975 -0.131 -0.518 -0.576 -0.405 0.127 RESID 97 (R): -1.460 -0.295 -1.763 0.459 -0.888 0.471 RESID 98 (E): -1.632 0.291 -0.416 -1.861 -1.568 -0.524 RESID 99 (Q): 2.088 0.160 -0.900 -0.682 -1.042 -0.019 RESID 100 (I): -0.311 0.206 -0.150 -2.984 -1.904 0.494 RESID 101 (I): 3.876 0.423 -0.048 -1.605 -1.210 0.802 RESID 102 (S): 2.710 0.067 -0.513 -0.857 -1.245 0.298 RESID 103 (E): 2.522 0.034 -0.821 -0.703 -2.145 0.087 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 94 Average Difference: -1.377 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 90 Average Difference: -0.045 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 65 Average Difference: 0.218 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 96 Average Difference: 0.784 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 2.034 ppm Count: 90 Average Difference: 1.558 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 94 Average Difference: -0.275 +/- 0.479 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 121.673 0.875 RESID 4 (F): HA 4.680 4.680 4.356 0.324 RESID 4 (F): CA 57.087 57.087 59.838 -2.751 RESID 4 (F): CB 38.126 38.126 38.732 -0.606 RESID 4 (F): H 8.328 8.328 7.550 0.778 RESID 7 (R): N 121.962 121.962 123.354 -1.392 RESID 7 (R): HA 4.265 4.265 4.684 -0.419 RESID 7 (R): C 176.683 176.683 175.840 0.843 RESID 7 (R): CA 56.502 56.502 54.978 1.524 RESID 7 (R): CB 28.840 28.840 31.778 -2.938 RESID 7 (R): H 8.339 8.339 8.293 0.046 RESID 8 (E): N 121.095 121.095 122.628 -1.533 RESID 8 (E): HA 4.233 4.233 4.455 -0.222 RESID 8 (E): C 176.964 176.964 176.768 0.196 RESID 8 (E): CA 57.517 57.517 56.552 0.965 RESID 8 (E): CB 27.744 27.744 30.475 -2.731 RESID 8 (E): H 8.384 8.384 8.745 -0.361 RESID 9 (R): N 121.320 121.320 119.440 1.880 RESID 9 (R): HA 4.310 4.310 4.297 0.013 RESID 9 (R): C 176.563 176.563 175.763 0.800 RESID 9 (R): CA 56.233 56.233 55.292 0.941 RESID 9 (R): CB 28.977 28.977 30.530 -1.553 RESID 9 (R): H 8.291 8.291 7.701 0.590 RESID 10 (A): N 123.900 123.900 118.436 5.464 RESID 10 (A): HA 4.333 4.333 4.323 0.010 RESID 10 (A): C 178.129 178.129 177.624 0.505 RESID 10 (A): CA 52.348 52.348 53.087 -0.738 RESID 10 (A): CB 17.396 17.396 17.162 0.234 RESID 10 (A): H 8.225 8.225 8.515 -0.290 RESID 11 (H): N 117.829 117.829 114.603 3.226 RESID 11 (H): HA 4.740 4.740 4.386 0.354 RESID 11 (H): C 175.013 175.013 174.973 0.040 RESID 11 (H): CA 55.041 55.041 56.226 -1.185 RESID 11 (H): CB 27.391 27.391 29.723 -2.332 RESID 11 (H): H 8.500 8.500 8.615 -0.115 RESID 12 (E): N 121.398 121.398 119.478 1.920 RESID 12 (E): HA 4.326 4.326 3.944 0.382 RESID 12 (E): C 176.808 176.808 176.035 0.773 RESID 12 (E): CA 56.517 56.517 56.967 -0.450 RESID 12 (E): CB 28.289 28.289 28.220 0.069 RESID 12 (E): H 8.456 8.456 8.226 0.230 RESID 13 (A): N 124.231 124.231 127.158 -2.927 RESID 13 (A): HA 4.309 4.309 3.843 0.466 RESID 13 (A): C 178.197 178.197 178.839 -0.642 RESID 13 (A): CA 53.511 53.511 53.996 -0.485 RESID 13 (A): CB 17.174 17.174 17.527 -0.353 RESID 13 (A): H 8.444 8.444 8.645 -0.201 RESID 14 (K): N 120.159 120.159 118.277 1.882 RESID 14 (K): HA 4.257 4.257 4.019 0.238 RESID 14 (K): C 176.757 176.757 178.352 -1.595 RESID 14 (K): CA 56.461 56.461 58.796 -2.335 RESID 14 (K): CB 31.191 31.191 32.330 -1.139 RESID 14 (K): H 8.136 8.136 8.121 0.015 RESID 15 (F): N 118.588 118.588 118.873 -0.285 RESID 15 (F): HA 4.527 4.527 4.256 0.271 RESID 15 (F): C 175.635 175.635 176.742 -1.107 RESID 15 (F): CA 57.992 57.992 61.510 -3.518 RESID 15 (F): CB 37.908 37.908 39.083 -1.175 RESID 15 (F): H 7.998 7.998 7.754 0.244 RESID 16 (A): N 122.847 122.847 117.432 5.415 RESID 16 (A): HA 4.317 4.317 4.419 -0.102 RESID 16 (A): C 177.641 177.641 177.644 -0.003 RESID 16 (A): CA 52.317 52.317 52.866 -0.549 RESID 16 (A): CB 17.378 17.378 18.847 -1.469 RESID 16 (A): H 8.172 8.172 7.663 0.509 RESID 17 (H): N 115.904 115.904 116.790 -0.886 RESID 17 (H): HA 4.839 4.839 4.701 0.138 RESID 17 (H): CA 54.594 54.594 56.495 -1.901 RESID 17 (H): CB 27.532 27.532 33.326 -5.794 RESID 17 (H): H 8.218 8.218 8.251 -0.033 RESID 18 (D): N 121.432 121.432 121.559 -0.127 RESID 18 (D): HA 4.758 4.758 4.767 -0.009 RESID 18 (D): CA 53.004 53.004 54.466 -1.462 RESID 18 (D): CB 39.571 39.571 41.430 -1.859 RESID 18 (D): H 8.103 8.103 8.373 -0.270 RESID 19 (A): N 126.628 126.628 128.729 -2.101 RESID 19 (A): HA 4.303 4.303 3.969 0.334 RESID 19 (A): CA 53.177 53.177 55.118 -1.941 RESID 19 (A): CB 17.231 17.231 19.350 -2.119 RESID 19 (A): H 8.588 8.588 8.563 0.025 RESID 20 (E): N 119.826 119.826 118.857 0.969 RESID 20 (E): HA 4.314 4.314 4.052 0.262 RESID 20 (E): CA 57.403 57.403 59.432 -2.029 RESID 20 (E): CB 27.780 27.780 28.741 -0.961 RESID 20 (E): H 8.391 8.391 8.684 -0.293 RESID 21 (L): N 122.268 122.268 116.996 5.272 RESID 21 (L): HA 4.179 4.179 4.043 0.136 RESID 21 (L): CA 56.531 56.531 57.242 -0.711 RESID 21 (L): CB 40.255 40.255 41.655 -1.400 RESID 21 (L): H 8.134 8.134 7.683 0.451 RESID 22 (N): N 118.005 118.005 116.176 1.829 RESID 22 (N): HA 4.665 4.665 3.723 0.942 RESID 22 (N): CA 55.493 55.493 54.677 0.816 RESID 22 (N): CB 37.084 37.084 38.732 -1.648 RESID 22 (N): H 8.456 8.456 7.533 0.923 RESID 23 (F): N 121.379 121.379 121.939 -0.560 RESID 23 (F): HA 4.509 4.509 4.056 0.453 RESID 23 (F): CA 59.496 59.496 61.348 -1.852 RESID 23 (F): CB 37.380 37.380 38.986 -1.606 RESID 23 (F): H 8.453 8.453 8.630 -0.177 RESID 24 (K): N 120.674 120.674 118.014 2.660 RESID 24 (K): HA 4.191 4.191 4.045 0.146 RESID 24 (K): C 179.309 179.309 178.478 0.831 RESID 24 (K): CA 58.132 58.132 59.300 -1.168 RESID 24 (K): CB 31.828 31.828 31.751 0.077 RESID 24 (K): H 8.504 8.504 7.718 0.786 RESID 25 (A): N 123.584 123.584 122.018 1.566 RESID 25 (A): HA 4.146 4.146 4.299 -0.153 RESID 25 (A): C 178.243 178.243 179.716 -1.473 RESID 25 (A): CA 53.760 53.760 54.259 -0.499 RESID 25 (A): CB 16.827 16.827 19.060 -2.233 RESID 25 (A): H 8.841 8.841 7.748 1.093 RESID 26 (E): N 122.239 122.239 119.719 2.520 RESID 26 (E): HA 4.083 4.083 4.153 -0.070 RESID 26 (E): C 177.265 177.265 177.130 0.135 RESID 26 (E): CA 57.850 57.850 57.971 -0.121 RESID 26 (E): CB 28.891 28.891 29.709 -0.818 RESID 26 (E): H 8.482 8.482 8.407 0.075 RESID 27 (A): N 122.124 122.124 120.610 1.514 RESID 27 (A): HA 4.352 4.352 4.746 -0.394 RESID 27 (A): C 180.552 180.552 177.092 3.460 RESID 27 (A): CA 53.519 53.519 51.931 1.588 RESID 27 (A): CB 16.410 16.410 19.459 -3.049 RESID 27 (A): H 8.043 8.043 7.626 0.417 RESID 28 (R): N 120.375 120.375 118.219 2.156 RESID 28 (R): HA 4.441 4.441 4.571 -0.130 RESID 28 (R): C 176.309 176.309 176.836 -0.527 RESID 28 (R): CA 55.369 55.369 56.213 -0.844 RESID 28 (R): CB 28.480 28.480 30.278 -1.798 RESID 28 (R): H 8.101 8.101 7.655 0.446 RESID 29 (R): N 122.734 122.734 120.456 2.278 RESID 29 (R): HA 3.743 3.743 4.093 -0.350 RESID 29 (R): CA 58.672 58.672 58.152 0.520 RESID 29 (R): CB 29.051 29.051 29.351 -0.300 RESID 29 (R): H 8.901 8.901 8.757 0.144 RESID 30 (N): N 119.961 119.961 115.645 4.316 RESID 30 (N): HA 4.634 4.634 4.729 -0.095 RESID 30 (N): C 175.888 175.888 176.805 -0.917 RESID 30 (N): CA 55.147 55.147 54.491 0.656 RESID 30 (N): CB 35.418 35.418 38.524 -3.106 RESID 30 (N): H 8.429 8.429 8.256 0.173 RESID 31 (R): N 123.400 123.400 122.773 0.627 RESID 31 (R): HA 4.282 4.282 4.035 0.247 RESID 31 (R): C 177.804 177.804 178.184 -0.380 RESID 31 (R): CA 58.132 58.132 59.053 -0.921 RESID 31 (R): CB 27.636 27.636 29.975 -2.339 RESID 31 (R): H 8.052 8.052 7.593 0.459 RESID 32 (L): N 119.872 119.872 116.238 3.634 RESID 32 (L): HA 4.318 4.318 4.518 -0.200 RESID 32 (L): C 180.602 180.602 178.351 2.251 RESID 32 (L): CA 56.471 56.471 57.102 -0.631 RESID 32 (L): CB 40.558 40.558 41.488 -0.930 RESID 32 (L): H 8.752 8.752 7.531 1.221 RESID 33 (L): N 124.468 124.468 120.252 4.216 RESID 33 (L): HA 4.301 4.301 4.171 0.130 RESID 33 (L): C 177.992 177.992 178.820 -0.828 RESID 33 (L): CA 56.482 56.482 57.310 -0.829 RESID 33 (L): CB 41.626 41.626 41.636 -0.010 RESID 33 (L): H 9.273 9.273 7.784 1.489 RESID 34 (G): N 109.045 109.045 105.583 3.462 RESID 34 (G): C 174.530 174.530 175.593 -1.063 RESID 34 (G): CA 45.447 45.447 47.359 -1.913 RESID 34 (G): H 8.907 8.907 7.968 0.939 RESID 35 (E): N 123.414 123.414 122.792 0.622 RESID 35 (E): HA 4.177 4.177 4.174 0.003 RESID 35 (E): C 178.866 178.866 178.658 0.208 RESID 35 (E): CA 59.564 59.564 58.822 0.742 RESID 35 (E): CB 27.692 27.692 29.502 -1.810 RESID 35 (E): H 8.935 8.935 7.584 1.351 RESID 36 (W): N 124.774 124.774 121.872 2.902 RESID 36 (W): HA 4.604 4.604 4.239 0.365 RESID 36 (W): C 177.618 177.618 177.681 -0.063 RESID 36 (W): CA 58.867 58.867 61.261 -2.394 RESID 36 (W): CB 26.021 26.021 29.284 -3.263 RESID 36 (W): H 8.531 8.531 7.634 0.897 RESID 37 (A): N 123.777 123.777 120.952 2.825 RESID 37 (A): HA 3.403 3.403 3.315 0.088 RESID 37 (A): C 177.427 177.427 178.974 -1.547 RESID 37 (A): CA 53.148 53.148 54.792 -1.644 RESID 37 (A): CB 18.440 18.440 17.908 0.532 RESID 37 (A): H 9.141 9.141 7.753 1.388 RESID 38 (A): N 119.259 119.259 121.425 -2.166 RESID 38 (A): HA 3.523 3.523 3.486 0.037 RESID 38 (A): C 178.670 178.670 179.400 -0.730 RESID 38 (A): CA 53.882 53.882 55.273 -1.391 RESID 38 (A): CB 17.083 17.083 18.209 -1.125 RESID 38 (A): H 8.788 8.788 8.519 0.269 RESID 39 (G): N 104.011 104.011 104.931 -0.920 RESID 39 (G): C 177.232 177.232 176.174 1.058 RESID 39 (G): CA 45.519 45.519 46.678 -1.159 RESID 39 (G): H 7.756 7.756 7.782 -0.026 RESID 40 (L): N 125.340 125.340 121.225 4.115 RESID 40 (L): HA 4.111 4.111 3.918 0.193 RESID 40 (L): C 178.203 178.203 178.190 0.013 RESID 40 (L): CA 56.123 56.123 56.572 -0.449 RESID 40 (L): CB 40.764 40.764 41.633 -0.869 RESID 40 (L): H 7.511 7.511 7.053 0.458 RESID 41 (L): N 117.234 117.234 115.475 1.759 RESID 41 (L): HA 4.139 4.139 3.936 0.203 RESID 41 (L): C 176.119 176.119 178.078 -1.959 RESID 41 (L): CA 53.213 53.213 56.598 -3.385 RESID 41 (L): CB 41.092 41.092 42.238 -1.146 RESID 41 (L): H 7.692 7.692 8.061 -0.369 RESID 42 (G): N 109.595 109.595 104.456 5.139 RESID 42 (G): C 173.775 173.775 174.176 -0.401 RESID 42 (G): CA 44.409 44.409 44.553 -0.144 RESID 42 (G): H 7.896 7.896 7.736 0.160 RESID 43 (K): N 119.965 119.965 123.499 -3.534 RESID 43 (K): HA 4.737 4.737 4.199 0.538 RESID 43 (K): C 175.246 175.246 175.326 -0.080 RESID 43 (K): CA 54.189 54.189 56.745 -2.556 RESID 43 (K): CB 33.208 33.208 32.758 0.450 RESID 43 (K): H 8.104 8.104 8.097 0.007 RESID 44 (T): N 114.199 114.199 113.975 0.224 RESID 44 (T): HA 4.773 4.773 4.509 0.264 RESID 44 (T): C 174.392 174.392 174.930 -0.538 RESID 44 (T): CA 58.348 58.348 60.412 -2.064 RESID 44 (T): CB 70.921 70.921 71.632 -0.712 RESID 44 (T): H 8.958 8.958 8.121 0.837 RESID 45 (G): N 109.657 109.657 110.790 -1.133 RESID 45 (G): C 175.330 175.330 175.374 -0.044 RESID 45 (G): CA 45.315 45.315 45.993 -0.678 RESID 45 (G): H 8.885 8.885 8.417 0.468 RESID 46 (D): N 128.403 128.403 124.157 4.246 RESID 46 (D): HA 4.561 4.561 4.597 -0.036 RESID 46 (D): C 177.343 177.343 177.465 -0.122 RESID 46 (D): CA 55.829 55.829 55.782 0.047 RESID 46 (D): CB 39.039 39.039 41.018 -1.979 RESID 46 (D): H 9.318 9.318 8.610 0.708 RESID 47 (D): N 121.367 121.367 119.975 1.392 RESID 47 (D): HA 4.668 4.668 4.372 0.296 RESID 47 (D): CA 55.545 55.545 57.568 -2.023 RESID 47 (D): CB 39.415 39.415 40.745 -1.330 RESID 47 (D): H 8.521 8.521 8.113 0.408 RESID 48 (A): N 123.210 123.210 121.305 1.905 RESID 48 (A): HA 3.940 3.940 3.980 -0.040 RESID 48 (A): CA 53.331 53.331 55.252 -1.921 RESID 48 (A): CB 16.036 16.036 18.638 -2.602 RESID 48 (A): H 7.262 7.262 7.602 -0.340 RESID 49 (R): N 120.088 120.088 119.743 0.345 RESID 49 (R): HA 4.126 4.126 4.014 0.112 RESID 49 (R): CA 57.876 57.876 59.241 -1.365 RESID 49 (R): CB 28.774 28.774 30.311 -1.537 RESID 49 (R): H 7.805 7.805 7.600 0.205 RESID 50 (A): N 121.061 121.061 120.761 0.300 RESID 50 (A): HA 4.218 4.218 4.103 0.115 RESID 50 (A): CA 53.399 53.399 54.894 -1.495 RESID 50 (A): CB 16.672 16.672 18.516 -1.844 RESID 50 (A): H 8.387 8.387 8.293 0.094 RESID 51 (Y): N 119.264 119.264 120.296 -1.032 RESID 51 (Y): HA 4.231 4.231 4.105 0.126 RESID 51 (Y): C 178.335 178.335 177.380 0.955 RESID 51 (Y): CA 60.493 60.493 61.135 -0.642 RESID 51 (Y): CB 37.094 37.094 38.681 -1.587 RESID 51 (Y): H 8.095 8.095 8.441 -0.346 RESID 52 (A): N 124.002 124.002 121.054 2.948 RESID 52 (A): HA 3.899 3.899 3.952 -0.053 RESID 52 (A): C 178.352 178.352 179.247 -0.895 RESID 52 (A): CA 54.394 54.394 54.743 -0.349 RESID 52 (A): CB 16.369 16.369 18.226 -1.857 RESID 52 (A): H 8.651 8.651 8.524 0.127 RESID 53 (L): N 116.593 116.593 117.352 -0.759 RESID 53 (L): HA 4.301 4.301 4.110 0.191 RESID 53 (L): C 177.452 177.452 178.568 -1.116 RESID 53 (L): CA 55.412 55.412 56.674 -1.262 RESID 53 (L): CB 40.510 40.510 41.575 -1.065 RESID 53 (L): H 7.664 7.664 7.494 0.170 RESID 54 (T): N 110.998 110.998 112.204 -1.206 RESID 54 (T): HA 4.401 4.401 4.315 0.086 RESID 54 (T): CA 61.997 61.997 62.421 -0.424 RESID 54 (T): CB 67.988 67.988 69.262 -1.274 RESID 54 (T): H 7.962 7.962 7.507 0.455 RESID 55 (V): N 123.907 123.907 125.954 -2.047 RESID 55 (V): HA 3.869 3.869 4.101 -0.232 RESID 55 (V): CA 62.373 62.373 61.442 0.931 RESID 55 (V): CB 29.037 29.037 30.047 -1.010 RESID 55 (V): H 7.217 7.217 7.474 -0.257 RESID 56 (V): N 119.176 119.176 123.943 -4.767 RESID 56 (V): HA 4.300 4.300 4.488 -0.188 RESID 56 (V): CA 55.363 55.363 61.364 -6.001 RESID 56 (V): CB 32.466 32.466 32.764 -0.298 RESID 56 (V): H 7.474 7.474 7.814 -0.340 RESID 57 (T): N 114.951 114.951 119.717 -4.766 RESID 57 (T): HA 4.509 4.509 4.497 0.012 RESID 57 (T): CA 60.698 60.698 61.697 -0.999 RESID 57 (T): CB 68.177 68.177 69.624 -1.447 RESID 57 (T): H 7.992 7.992 8.209 -0.217 RESID 58 (S): N 119.820 119.820 120.562 -0.742 RESID 58 (S): HA 4.554 4.554 4.721 -0.167 RESID 58 (S): CA 57.409 57.409 58.433 -1.024 RESID 58 (S): CB 62.399 62.399 63.739 -1.340 RESID 58 (S): H 8.473 8.473 8.559 -0.086 RESID 59 (D): N 122.199 122.199 126.328 -4.129 RESID 59 (D): HA 4.762 4.762 4.932 -0.170 RESID 59 (D): C 175.459 175.459 174.571 0.888 RESID 59 (D): CA 52.469 52.469 54.335 -1.866 RESID 59 (D): CB 39.455 39.455 42.103 -2.648 RESID 59 (D): H 8.285 8.285 8.466 -0.181 RESID 60 (F): HA 4.182 4.182 4.690 -0.508 RESID 60 (F): CA 59.253 59.253 58.639 0.614 RESID 60 (F): CB 35.163 35.163 41.669 -6.506 RESID 63 (P): HA 4.606 4.606 4.514 0.092 RESID 63 (P): CA 55.716 55.716 63.248 -7.532 RESID 63 (P): CB 30.732 30.732 30.588 0.144 RESID 64 (G): N 110.382 110.382 111.293 -0.911 RESID 64 (G): CA 44.280 44.280 45.349 -1.069 RESID 64 (G): H 8.706 8.706 8.059 0.647 RESID 65 (D): N 121.977 121.977 121.578 0.399 RESID 65 (D): HA 4.663 4.663 4.444 0.219 RESID 65 (D): CA 55.765 55.765 55.937 -0.172 RESID 65 (D): CB 39.579 39.579 41.064 -1.485 RESID 65 (D): H 8.661 8.661 8.228 0.433 RESID 66 (E): N 120.065 120.065 114.598 5.467 RESID 66 (E): HA 4.437 4.437 3.682 0.755 RESID 66 (E): CA 57.520 57.520 57.413 0.107 RESID 66 (E): CB 27.598 27.598 28.003 -0.405 RESID 66 (E): H 8.643 8.643 8.520 0.123 RESID 67 (D): N 120.033 120.033 116.800 3.233 RESID 67 (D): HA 4.609 4.609 4.516 0.093 RESID 67 (D): CA 55.601 55.601 56.228 -0.627 RESID 67 (D): CB 39.106 39.106 40.789 -1.683 RESID 67 (D): H 8.272 8.272 8.377 -0.105 RESID 68 (V): N 123.206 123.206 119.720 3.486 RESID 68 (V): HA 3.817 3.817 3.845 -0.028 RESID 68 (V): CA 65.715 65.715 65.962 -0.247 RESID 68 (V): CB 30.705 30.705 31.969 -1.264 RESID 68 (V): H 8.045 8.045 7.253 0.792 RESID 69 (F): N 120.600 120.600 120.672 -0.072 RESID 69 (F): HA 4.158 4.158 4.198 -0.040 RESID 69 (F): CA 61.013 61.013 61.326 -0.313 RESID 69 (F): CB 37.455 37.455 39.097 -1.642 RESID 69 (F): H 8.488 8.488 8.307 0.181 RESID 70 (R): N 117.820 117.820 119.880 -2.060 RESID 70 (R): HA 3.755 3.755 3.899 -0.144 RESID 70 (R): C 178.813 178.813 178.471 0.342 RESID 70 (R): CA 58.184 58.184 60.087 -1.903 RESID 70 (R): CB 28.899 28.899 30.144 -1.245 RESID 70 (R): H 8.611 8.611 7.831 0.780 RESID 71 (K): N 121.726 121.726 118.820 2.906 RESID 71 (K): HA 4.253 4.253 4.125 0.128 RESID 71 (K): C 177.020 177.020 178.815 -1.795 RESID 71 (K): CA 58.490 58.490 57.934 0.556 RESID 71 (K): CB 31.216 31.216 31.797 -0.581 RESID 71 (K): H 7.686 7.686 7.703 -0.017 RESID 72 (L): N 119.355 119.355 121.543 -2.188 RESID 72 (L): HA 4.051 4.051 4.008 0.043 RESID 72 (L): C 177.378 177.378 178.622 -1.244 RESID 72 (L): CA 56.317 56.317 57.848 -1.531 RESID 72 (L): CB 41.148 41.148 41.112 0.036 RESID 72 (L): H 8.215 8.215 8.589 -0.374 RESID 73 (A): N 121.106 121.106 120.037 1.069 RESID 73 (A): HA 3.767 3.767 3.731 0.036 RESID 73 (A): C 179.644 179.644 178.737 0.907 RESID 73 (A): CA 53.263 53.263 54.752 -1.489 RESID 73 (A): CB 15.930 15.930 17.640 -1.710 RESID 73 (A): H 9.143 9.143 7.836 1.307 RESID 74 (A): N 119.383 119.383 119.167 0.216 RESID 74 (A): HA 4.384 4.384 4.086 0.298 RESID 74 (A): C 179.752 179.752 180.177 -0.425 RESID 74 (A): CA 53.524 53.524 54.268 -0.744 RESID 74 (A): CB 17.094 17.094 18.382 -1.288 RESID 74 (A): H 7.403 7.403 7.425 -0.022 RESID 75 (D): N 120.226 120.226 119.028 1.198 RESID 75 (D): HA 4.523 4.523 4.463 0.060 RESID 75 (D): C 177.704 177.704 176.484 1.220 RESID 75 (D): CA 55.312 55.312 56.962 -1.650 RESID 75 (D): CB 38.326 38.326 41.378 -3.052 RESID 75 (D): H 8.536 8.536 8.020 0.516 RESID 76 (L): N 115.468 115.468 116.556 -1.088 RESID 76 (L): HA 4.392 4.392 4.488 -0.096 RESID 76 (L): C 174.790 174.790 175.055 -0.265 RESID 76 (L): CA 52.624 52.624 52.973 -0.349 RESID 76 (L): CB 39.594 39.594 42.807 -3.213 RESID 76 (L): H 8.612 8.612 7.692 0.920 RESID 77 (E): N 124.725 124.725 122.044 2.681 RESID 77 (E): HA 4.343 4.343 4.051 0.292 RESID 77 (E): C 176.953 176.953 177.883 -0.930 RESID 77 (E): CA 57.345 57.345 58.007 -0.662 RESID 77 (E): CB 27.555 27.555 29.657 -2.102 RESID 77 (E): H 7.158 7.158 7.192 -0.034 RESID 78 (G): N 118.105 118.105 114.800 3.305 RESID 78 (G): C 173.075 173.075 174.547 -1.472 RESID 78 (G): CA 44.269 44.269 45.991 -1.722 RESID 78 (G): H 9.392 9.392 9.089 0.303 RESID 79 (K): N 120.237 120.237 117.056 3.181 RESID 79 (K): HA 4.663 4.663 4.587 0.076 RESID 79 (K): C 175.050 175.050 175.261 -0.211 RESID 79 (K): CA 54.683 54.683 55.657 -0.974 RESID 79 (K): CB 33.435 33.435 33.422 0.013 RESID 79 (K): H 8.809 8.809 8.154 0.655 RESID 80 (A): N 121.135 121.135 122.573 -1.438 RESID 80 (A): HA 4.893 4.893 4.678 0.215 RESID 80 (A): C 174.051 174.051 174.649 -0.598 RESID 80 (A): CA 50.289 50.289 51.697 -1.408 RESID 80 (A): CB 20.483 20.483 20.861 -0.378 RESID 80 (A): H 8.169 8.169 7.498 0.671 RESID 81 (D): N 121.569 121.569 118.352 3.217 RESID 81 (D): HA 4.898 4.898 4.982 -0.084 RESID 81 (D): CA 50.397 50.397 53.234 -2.837 RESID 81 (D): CB 40.401 40.401 43.205 -2.804 RESID 81 (D): H 8.330 8.330 8.278 0.052 RESID 82 (E): N 119.843 119.843 120.816 -0.973 RESID 82 (E): HA 4.185 4.185 4.411 -0.226 RESID 82 (E): C 177.350 177.350 177.734 -0.384 RESID 82 (E): CA 59.676 59.676 58.843 0.833 RESID 82 (E): CB 27.893 27.893 30.012 -2.119 RESID 82 (E): H 8.923 8.923 8.871 0.052 RESID 83 (E): N 119.348 119.348 116.548 2.800 RESID 83 (E): HA 4.177 4.177 4.547 -0.370 RESID 83 (E): C 178.794 178.794 177.355 1.439 RESID 83 (E): CA 59.082 59.082 56.751 2.331 RESID 83 (E): CB 28.879 28.879 30.021 -1.142 RESID 83 (E): H 8.832 8.832 8.497 0.335 RESID 84 (T): N 119.892 119.892 116.256 3.636 RESID 84 (T): HA 4.140 4.140 4.373 -0.234 RESID 84 (T): C 176.165 176.165 175.808 0.357 RESID 84 (T): CA 65.721 65.721 65.023 0.698 RESID 84 (T): CB 66.751 66.751 69.918 -3.167 RESID 84 (T): H 8.576 8.576 7.926 0.650 RESID 85 (I): N 123.655 123.655 120.904 2.751 RESID 85 (I): HA 3.819 3.819 3.766 0.053 RESID 85 (I): C 174.809 174.809 176.928 -2.119 RESID 85 (I): CA 64.891 64.891 66.043 -1.152 RESID 85 (I): CB 37.797 37.797 37.829 -0.032 RESID 85 (I): H 8.572 8.572 7.968 0.604 RESID 86 (R): N 119.670 119.670 119.968 -0.298 RESID 86 (R): HA 4.186 4.186 3.501 0.685 RESID 86 (R): CA 58.766 58.766 58.765 0.001 RESID 86 (R): CB 28.165 28.165 28.327 -0.162 RESID 86 (R): H 9.092 9.092 8.498 0.594 RESID 87 (A): N 121.431 121.431 118.961 2.470 RESID 87 (A): HA 4.307 4.307 4.169 0.138 RESID 87 (A): CA 53.558 53.558 53.407 0.151 RESID 87 (A): CB 16.382 16.382 18.155 -1.773 RESID 87 (A): H 8.242 8.242 8.182 0.060 RESID 88 (K): N 122.742 122.742 120.332 2.410 RESID 88 (K): HA 4.011 4.011 4.012 -0.001 RESID 88 (K): CA 55.172 55.172 58.144 -2.972 RESID 88 (K): CB 29.078 29.078 32.150 -3.072 RESID 88 (K): H 8.182 8.182 7.480 0.702 RESID 89 (M): N 118.686 118.686 117.050 1.636 RESID 89 (M): HA 3.854 3.854 4.104 -0.250 RESID 89 (M): CA 59.175 59.175 58.806 0.369 RESID 89 (M): CB 31.697 31.697 32.163 -0.467 RESID 89 (M): H 8.504 8.504 7.307 1.197 RESID 90 (V): N 120.987 120.987 117.349 3.638 RESID 90 (V): HA 3.853 3.853 3.652 0.201 RESID 90 (V): C 178.017 178.017 178.927 -0.910 RESID 90 (V): CA 64.868 64.868 65.409 -0.541 RESID 90 (V): CB 31.054 31.054 31.323 -0.269 RESID 90 (V): H 7.573 7.573 7.429 0.144 RESID 91 (E): N 124.236 124.236 120.199 4.037 RESID 91 (E): HA 3.802 3.802 4.034 -0.232 RESID 91 (E): C 177.612 177.612 179.334 -1.722 RESID 91 (E): CA 58.414 58.414 59.111 -0.697 RESID 91 (E): CB 30.606 30.606 29.197 1.409 RESID 91 (E): H 8.494 8.494 7.649 0.845 RESID 92 (L): N 114.818 114.818 117.903 -3.085 RESID 92 (L): HA 4.336 4.336 4.116 0.220 RESID 92 (L): C 177.928 177.928 178.284 -0.356 RESID 92 (L): CA 56.351 56.351 56.065 0.286 RESID 92 (L): CB 39.780 39.780 40.956 -1.176 RESID 92 (L): H 8.833 8.833 7.554 1.279 RESID 93 (R): N 123.398 123.398 119.646 3.752 RESID 93 (R): HA 3.997 3.997 3.958 0.039 RESID 93 (R): C 176.350 176.350 178.352 -2.002 RESID 93 (R): CA 58.848 58.848 59.260 -0.412 RESID 93 (R): CB 28.592 28.592 29.317 -0.725 RESID 93 (R): H 7.746 7.746 7.797 -0.051 RESID 94 (A): N 122.480 122.480 119.893 2.587 RESID 94 (A): HA 4.261 4.261 4.462 -0.201 RESID 94 (A): C 179.805 179.805 178.615 1.190 RESID 94 (A): CA 54.529 54.529 53.497 1.032 RESID 94 (A): CB 16.423 16.423 18.226 -1.803 RESID 94 (A): H 7.322 7.322 7.942 -0.620 RESID 95 (T): N 116.936 116.936 116.543 0.393 RESID 95 (T): HA 4.045 4.045 3.951 0.094 RESID 95 (T): C 175.007 175.007 175.813 -0.806 RESID 95 (T): CA 64.868 64.868 66.882 -2.014 RESID 95 (T): CB 67.633 67.633 68.461 -0.828 RESID 95 (T): H 8.275 8.275 7.551 0.724 RESID 96 (A): N 123.969 123.969 122.333 1.636 RESID 96 (A): HA 3.904 3.904 4.088 -0.184 RESID 96 (A): C 178.184 178.184 179.037 -0.853 RESID 96 (A): CA 54.098 54.098 54.599 -0.501 RESID 96 (A): CB 18.118 18.118 18.430 -0.312 RESID 96 (A): H 8.688 8.688 7.830 0.858 RESID 97 (R): N 117.393 117.393 118.590 -1.197 RESID 97 (R): HA 3.857 3.857 4.148 -0.291 RESID 97 (R): C 176.770 176.770 178.150 -1.380 RESID 97 (R): CA 58.669 58.669 58.848 -0.179 RESID 97 (R): CB 28.932 28.932 29.501 -0.569 RESID 97 (R): H 8.073 8.073 7.657 0.416 RESID 98 (E): N 118.029 118.029 118.350 -0.321 RESID 98 (E): HA 4.180 4.180 3.959 0.221 RESID 98 (E): C 178.865 178.865 178.969 -0.104 RESID 98 (E): CA 57.867 57.867 59.927 -2.060 RESID 98 (E): CB 27.704 27.704 29.285 -1.581 RESID 98 (E): H 7.896 7.896 7.921 -0.025 RESID 99 (Q): N 119.735 119.735 117.236 2.499 RESID 99 (Q): HA 4.185 4.185 4.146 0.039 RESID 99 (Q): C 178.146 178.146 178.631 -0.485 RESID 99 (Q): CA 57.748 57.748 58.689 -0.941 RESID 99 (Q): CB 27.529 27.529 28.318 -0.789 RESID 99 (Q): H 8.320 8.320 8.638 -0.318 RESID 100 (I): N 119.676 119.676 119.102 0.574 RESID 100 (I): HA 3.993 3.993 4.231 -0.238 RESID 100 (I): C 178.315 178.315 177.365 0.950 RESID 100 (I): CA 60.935 60.935 62.078 -1.143 RESID 100 (I): CB 34.935 34.935 38.243 -3.308 RESID 100 (I): H 8.398 8.398 7.424 0.974 RESID 101 (I): N 120.600 120.600 119.139 1.461 RESID 101 (I): HA 4.027 4.027 3.950 0.077 RESID 101 (I): C 177.006 177.006 178.451 -1.445 RESID 101 (I): CA 62.382 62.382 64.200 -1.818 RESID 101 (I): CB 36.195 36.195 37.564 -1.369 RESID 101 (I): H 8.350 8.350 7.568 0.782 RESID 102 (S): N 116.172 116.172 114.726 1.446 RESID 102 (S): HA 4.589 4.589 4.335 0.254 RESID 102 (S): C 173.845 173.845 174.831 -0.986 RESID 102 (S): CA 58.735 58.735 60.818 -2.083 RESID 102 (S): CB 62.254 62.254 63.938 -1.684 RESID 102 (S): H 7.896 7.896 8.081 -0.185 RESID 103 (E): N 122.642 122.642 120.715 1.927 RESID 103 (E): HA 4.473 4.473 4.553 -0.080 RESID 103 (E): C 175.095 175.095 175.346 -0.251 RESID 103 (E): CA 55.006 55.006 54.812 0.194 RESID 103 (E): CB 28.770 28.770 30.329 -1.560 RESID 103 (E): H 7.780 7.780 7.580 0.200 N HA C CA CB H RESID 7 (R): -1.392 -0.419 0.843 1.524 -2.938 0.046 RESID 8 (E): -1.533 -0.222 0.196 0.965 -2.731 -0.361 RESID 9 (R): 1.880 0.013 0.800 0.941 -1.553 0.590 RESID 10 (A): 5.464 0.010 0.505 -0.738 0.234 -0.290 RESID 11 (H): 3.226 0.354 0.040 -1.185 -2.332 -0.115 RESID 12 (E): 1.920 0.382 0.773 -0.450 0.069 0.230 RESID 13 (A): -2.927 0.466 -0.642 -0.485 -0.353 -0.201 RESID 14 (K): 1.882 0.238 -1.595 -2.335 -1.139 0.015 RESID 15 (F): -0.285 0.271 -1.107 -3.518 -1.175 0.244 RESID 16 (A): 5.415 -0.102 -0.003 -0.549 -1.469 0.509 RESID 17 (H): -0.886 0.138 ----- -1.901 -5.794 -0.033 RESID 18 (D): -0.127 -0.009 ----- -1.462 -1.859 -0.270 RESID 19 (A): -2.101 0.334 ----- -1.941 -2.119 0.025 RESID 20 (E): 0.969 0.262 ----- -2.029 -0.961 -0.293 RESID 21 (L): 5.272 0.136 ----- -0.711 -1.400 0.451 RESID 22 (N): 1.829 0.942 ----- 0.816 -1.648 0.923 RESID 23 (F): -0.560 0.453 ----- -1.852 -1.606 -0.177 RESID 24 (K): 2.660 0.146 0.831 -1.168 0.077 0.786 RESID 25 (A): 1.566 -0.153 -1.473 -0.499 -2.233 1.093 RESID 26 (E): 2.520 -0.070 0.135 -0.121 -0.818 0.075 RESID 27 (A): 1.514 -0.394 3.460 1.588 -3.049 0.417 RESID 28 (R): 2.156 -0.130 -0.527 -0.844 -1.798 0.446 RESID 29 (R): 2.278 -0.350 ----- 0.520 -0.300 0.144 RESID 30 (N): 4.316 -0.095 -0.917 0.656 -3.106 0.173 RESID 31 (R): 0.627 0.247 -0.380 -0.921 -2.339 0.459 RESID 32 (L): 3.634 -0.200 2.251 -0.631 -0.930 1.221 RESID 33 (L): 4.216 0.130 -0.828 -0.829 -0.010 1.489 RESID 34 (G): 3.462 ----- -1.063 -1.913 ----- 0.939 RESID 35 (E): 0.622 0.003 0.208 0.742 -1.810 1.351 RESID 36 (W): 2.902 0.365 -0.063 -2.394 -3.263 0.897 RESID 37 (A): 2.825 0.088 -1.547 -1.644 0.532 1.388 RESID 38 (A): -2.166 0.037 -0.730 -1.391 -1.125 0.269 RESID 39 (G): -0.920 ----- 1.058 -1.159 ----- -0.026 RESID 40 (L): 4.115 0.193 0.013 -0.449 -0.869 0.458 RESID 41 (L): 1.759 0.203 -1.959 -3.385 -1.146 -0.369 RESID 42 (G): 5.139 ----- -0.401 -0.144 ----- 0.160 RESID 43 (K): -3.534 0.538 -0.080 -2.556 0.450 0.007 RESID 44 (T): 0.224 0.264 -0.538 -2.064 -0.712 0.837 RESID 45 (G): -1.133 ----- -0.044 -0.678 ----- 0.468 RESID 46 (D): 4.246 -0.036 -0.122 0.047 -1.979 0.708 RESID 47 (D): 1.392 0.296 ----- -2.023 -1.330 0.408 RESID 48 (A): 1.905 -0.040 ----- -1.921 -2.602 -0.340 RESID 49 (R): 0.345 0.112 ----- -1.365 -1.537 0.205 RESID 50 (A): 0.300 0.115 ----- -1.495 -1.844 0.094 RESID 51 (Y): -1.032 0.126 0.955 -0.642 -1.587 -0.346 RESID 52 (A): 2.948 -0.053 -0.895 -0.349 -1.857 0.127 RESID 53 (L): -0.759 0.191 -1.116 -1.262 -1.065 0.170 RESID 54 (T): -1.206 0.086 ----- -0.424 -1.274 0.455 RESID 55 (V): -2.047 -0.232 ----- 0.931 -1.010 -0.257 RESID 56 (V): -4.767 -0.188 ----- -6.001 -0.298 -0.340 RESID 57 (T): -4.766 0.012 ----- -0.999 -1.447 -0.217 RESID 58 (S): -0.742 -0.167 ----- -1.024 -1.340 -0.086 RESID 59 (D): -4.129 -0.170 0.888 -1.866 -2.648 -0.181 RESID 60 (F): ----- -0.508 ----- 0.614 -6.506 ----- RESID 63 (P): ----- 0.092 ----- -7.532 0.144 ----- RESID 64 (G): -0.911 ----- ----- -1.069 ----- 0.647 RESID 65 (D): 0.399 0.219 ----- -0.172 -1.485 0.433 RESID 66 (E): 5.467 0.755 ----- 0.107 -0.405 0.123 RESID 67 (D): 3.233 0.093 ----- -0.627 -1.683 -0.105 RESID 68 (V): 3.486 -0.028 ----- -0.247 -1.264 0.792 RESID 69 (F): -0.072 -0.040 ----- -0.313 -1.642 0.181 RESID 70 (R): -2.060 -0.144 0.342 -1.903 -1.245 0.780 RESID 71 (K): 2.906 0.128 -1.795 0.556 -0.581 -0.017 RESID 72 (L): -2.188 0.043 -1.244 -1.531 0.036 -0.374 RESID 73 (A): 1.069 0.036 0.907 -1.489 -1.710 1.307 RESID 74 (A): 0.216 0.298 -0.425 -0.744 -1.288 -0.022 RESID 75 (D): 1.198 0.060 1.220 -1.650 -3.052 0.516 RESID 76 (L): -1.088 -0.096 -0.265 -0.349 -3.213 0.920 RESID 77 (E): 2.681 0.292 -0.930 -0.662 -2.102 -0.034 RESID 78 (G): 3.305 ----- -1.472 -1.722 ----- 0.303 RESID 79 (K): 3.181 0.076 -0.211 -0.974 0.013 0.655 RESID 80 (A): -1.438 0.215 -0.598 -1.408 -0.378 0.671 RESID 81 (D): 3.217 -0.084 ----- -2.837 -2.804 0.052 RESID 82 (E): -0.973 -0.226 -0.384 0.833 -2.119 0.052 RESID 83 (E): 2.800 -0.370 1.439 2.331 -1.142 0.335 RESID 84 (T): 3.636 -0.234 0.357 0.698 -3.167 0.650 RESID 85 (I): 2.751 0.053 -2.119 -1.152 -0.032 0.604 RESID 86 (R): -0.298 0.685 ----- 0.001 -0.162 0.594 RESID 87 (A): 2.470 0.138 ----- 0.151 -1.773 0.060 RESID 88 (K): 2.410 -0.001 ----- -2.972 -3.072 0.702 RESID 89 (M): 1.636 -0.250 ----- 0.369 -0.467 1.197 RESID 90 (V): 3.638 0.201 -0.910 -0.541 -0.269 0.144 RESID 91 (E): 4.037 -0.232 -1.722 -0.697 1.409 0.845 RESID 92 (L): -3.085 0.220 -0.356 0.286 -1.176 1.279 RESID 93 (R): 3.752 0.039 -2.002 -0.412 -0.725 -0.051 RESID 94 (A): 2.587 -0.201 1.190 1.032 -1.803 -0.620 RESID 95 (T): 0.393 0.094 -0.806 -2.014 -0.828 0.724 RESID 96 (A): 1.636 -0.184 -0.853 -0.501 -0.312 0.858 RESID 97 (R): -1.197 -0.291 -1.380 -0.179 -0.569 0.416 RESID 98 (E): -0.321 0.221 -0.104 -2.060 -1.581 -0.025 RESID 99 (Q): 2.499 0.039 -0.485 -0.941 -0.789 -0.318 RESID 100 (I): 0.574 -0.238 0.950 -1.143 -3.308 0.974 RESID 101 (I): 1.461 0.077 -1.445 -1.818 -1.369 0.782 RESID 102 (S): 1.446 0.254 -0.986 -2.083 -1.684 -0.185 RESID 103 (E): 1.927 -0.080 -0.251 0.194 -1.560 0.200 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 94 Average Difference: -1.125 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 90 Average Difference: -0.062 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 65 Average Difference: 0.268 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 96 Average Difference: 0.937 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.883 ppm Count: 90 Average Difference: 1.437 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 94 Average Difference: -0.332 +/- 0.485 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (F): N 122.548 122.548 127.478 -4.930 RESID 4 (F): HA 4.680 4.680 4.939 -0.259 RESID 4 (F): CA 57.087 57.087 57.017 0.070 RESID 4 (F): CB 38.126 38.126 40.666 -2.540 RESID 4 (F): H 8.328 8.328 8.527 -0.199 RESID 7 (R): N 121.962 121.962 121.277 0.685 RESID 7 (R): HA 4.265 4.265 4.093 0.172 RESID 7 (R): C 176.683 176.683 175.759 0.924 RESID 7 (R): CA 56.502 56.502 57.511 -1.009 RESID 7 (R): CB 28.840 28.840 30.902 -2.062 RESID 7 (R): H 8.339 8.339 8.050 0.289 RESID 8 (E): N 121.095 121.095 117.340 3.755 RESID 8 (E): HA 4.233 4.233 4.575 -0.342 RESID 8 (E): C 176.964 176.964 175.826 1.138 RESID 8 (E): CA 57.517 57.517 56.969 0.548 RESID 8 (E): CB 27.744 27.744 33.846 -6.102 RESID 8 (E): H 8.384 8.384 8.784 -0.400 RESID 9 (R): N 121.320 121.320 118.911 2.409 RESID 9 (R): HA 4.310 4.310 4.744 -0.434 RESID 9 (R): C 176.563 176.563 174.036 2.527 RESID 9 (R): CA 56.233 56.233 54.856 1.377 RESID 9 (R): CB 28.977 28.977 32.718 -3.741 RESID 9 (R): H 8.291 8.291 8.262 0.029 RESID 10 (A): N 123.900 123.900 127.129 -3.229 RESID 10 (A): HA 4.333 4.333 4.834 -0.501 RESID 10 (A): C 178.129 178.129 177.416 0.713 RESID 10 (A): CA 52.348 52.348 52.017 0.331 RESID 10 (A): CB 17.396 17.396 18.956 -1.560 RESID 10 (A): H 8.225 8.225 8.486 -0.261 RESID 11 (H): N 117.829 117.829 121.048 -3.219 RESID 11 (H): HA 4.740 4.740 4.284 0.456 RESID 11 (H): C 175.013 175.013 175.263 -0.250 RESID 11 (H): CA 55.041 55.041 56.226 -1.185 RESID 11 (H): CB 27.391 27.391 29.782 -2.391 RESID 11 (H): H 8.500 8.500 8.631 -0.131 RESID 12 (E): N 121.398 121.398 117.728 3.670 RESID 12 (E): HA 4.326 4.326 3.763 0.563 RESID 12 (E): C 176.808 176.808 175.189 1.619 RESID 12 (E): CA 56.517 56.517 56.069 0.448 RESID 12 (E): CB 28.289 28.289 26.722 1.567 RESID 12 (E): H 8.456 8.456 8.776 -0.320 RESID 13 (A): N 124.231 124.231 119.137 5.094 RESID 13 (A): HA 4.309 4.309 3.507 0.802 RESID 13 (A): C 178.197 178.197 178.600 -0.403 RESID 13 (A): CA 53.511 53.511 53.454 0.057 RESID 13 (A): CB 17.174 17.174 18.043 -0.869 RESID 13 (A): H 8.444 8.444 8.086 0.358 RESID 14 (K): N 120.159 120.159 117.777 2.382 RESID 14 (K): HA 4.257 4.257 4.143 0.114 RESID 14 (K): C 176.757 176.757 178.024 -1.267 RESID 14 (K): CA 56.461 56.461 57.591 -1.130 RESID 14 (K): CB 31.191 31.191 31.851 -0.660 RESID 14 (K): H 8.136 8.136 7.980 0.156 RESID 15 (F): N 118.588 118.588 118.727 -0.139 RESID 15 (F): HA 4.527 4.527 4.365 0.162 RESID 15 (F): C 175.635 175.635 176.882 -1.247 RESID 15 (F): CA 57.992 57.992 60.145 -2.153 RESID 15 (F): CB 37.908 37.908 38.526 -0.619 RESID 15 (F): H 7.998 7.998 7.900 0.098 RESID 16 (A): N 122.847 122.847 119.619 3.228 RESID 16 (A): HA 4.317 4.317 4.339 -0.022 RESID 16 (A): C 177.641 177.641 176.931 0.710 RESID 16 (A): CA 52.317 52.317 52.734 -0.417 RESID 16 (A): CB 17.378 17.378 19.137 -1.759 RESID 16 (A): H 8.172 8.172 7.844 0.328 RESID 17 (H): N 115.904 115.904 116.885 -0.981 RESID 17 (H): HA 4.839 4.839 4.658 0.181 RESID 17 (H): CA 54.594 54.594 55.767 -1.173 RESID 17 (H): CB 27.532 27.532 32.337 -4.805 RESID 17 (H): H 8.218 8.218 7.788 0.430 RESID 18 (D): N 121.432 121.432 118.832 2.600 RESID 18 (D): HA 4.758 4.758 4.337 0.421 RESID 18 (D): CA 53.004 53.004 55.444 -2.440 RESID 18 (D): CB 39.571 39.571 41.187 -1.616 RESID 18 (D): H 8.103 8.103 7.839 0.264 RESID 19 (A): N 126.628 126.628 121.445 5.183 RESID 19 (A): HA 4.303 4.303 4.487 -0.184 RESID 19 (A): CA 53.177 53.177 52.466 0.711 RESID 19 (A): CB 17.231 17.231 20.317 -3.086 RESID 19 (A): H 8.588 8.588 8.305 0.283 RESID 20 (E): N 119.826 119.826 120.528 -0.702 RESID 20 (E): HA 4.314 4.314 4.099 0.215 RESID 20 (E): CA 57.403 57.403 59.178 -1.775 RESID 20 (E): CB 27.780 27.780 29.642 -1.862 RESID 20 (E): H 8.391 8.391 8.453 -0.062 RESID 21 (L): N 122.268 122.268 119.300 2.968 RESID 21 (L): HA 4.179 4.179 4.231 -0.052 RESID 21 (L): CA 56.531 56.531 57.424 -0.893 RESID 21 (L): CB 40.255 40.255 40.718 -0.463 RESID 21 (L): H 8.134 8.134 8.047 0.087 RESID 22 (N): N 118.005 118.005 117.308 0.697 RESID 22 (N): HA 4.665 4.665 4.103 0.562 RESID 22 (N): CA 55.493 55.493 55.609 -0.116 RESID 22 (N): CB 37.084 37.084 38.094 -1.010 RESID 22 (N): H 8.456 8.456 8.081 0.375 RESID 23 (F): N 121.379 121.379 119.673 1.706 RESID 23 (F): HA 4.509 4.509 4.062 0.447 RESID 23 (F): CA 59.496 59.496 61.570 -2.074 RESID 23 (F): CB 37.380 37.380 39.076 -1.696 RESID 23 (F): H 8.453 8.453 7.757 0.696 RESID 24 (K): N 120.674 120.674 118.265 2.409 RESID 24 (K): HA 4.191 4.191 3.976 0.215 RESID 24 (K): C 179.309 179.309 178.848 0.461 RESID 24 (K): CA 58.132 58.132 59.545 -1.413 RESID 24 (K): CB 31.828 31.828 32.318 -0.490 RESID 24 (K): H 8.504 8.504 7.780 0.724 RESID 25 (A): N 123.584 123.584 119.722 3.862 RESID 25 (A): HA 4.146 4.146 4.131 0.015 RESID 25 (A): C 178.243 178.243 178.242 0.001 RESID 25 (A): CA 53.760 53.760 53.876 -0.116 RESID 25 (A): CB 16.827 16.827 17.948 -1.121 RESID 25 (A): H 8.841 8.841 7.763 1.078 RESID 26 (E): N 122.239 122.239 117.980 4.259 RESID 26 (E): HA 4.083 4.083 4.156 -0.073 RESID 26 (E): C 177.265 177.265 176.053 1.212 RESID 26 (E): CA 57.850 57.850 57.349 0.501 RESID 26 (E): CB 28.891 28.891 30.506 -1.615 RESID 26 (E): H 8.482 8.482 7.888 0.594 RESID 27 (A): N 122.124 122.124 121.878 0.246 RESID 27 (A): HA 4.352 4.352 4.716 -0.364 RESID 27 (A): C 180.552 180.552 176.968 3.584 RESID 27 (A): CA 53.519 53.519 52.297 1.222 RESID 27 (A): CB 16.410 16.410 19.165 -2.755 RESID 27 (A): H 8.043 8.043 7.683 0.360 RESID 28 (R): N 120.375 120.375 117.080 3.295 RESID 28 (R): HA 4.441 4.441 4.432 0.009 RESID 28 (R): C 176.309 176.309 176.993 -0.684 RESID 28 (R): CA 55.369 55.369 55.221 0.148 RESID 28 (R): CB 28.480 28.480 29.570 -1.091 RESID 28 (R): H 8.101 8.101 8.331 -0.230 RESID 29 (R): N 122.734 122.734 120.598 2.136 RESID 29 (R): HA 3.743 3.743 3.986 -0.243 RESID 29 (R): CA 58.672 58.672 59.258 -0.586 RESID 29 (R): CB 29.051 29.051 29.466 -0.415 RESID 29 (R): H 8.901 8.901 8.505 0.396 RESID 30 (N): N 119.961 119.961 113.823 6.138 RESID 30 (N): HA 4.634 4.634 4.678 -0.044 RESID 30 (N): C 175.888 175.888 176.330 -0.442 RESID 30 (N): CA 55.147 55.147 54.118 1.028 RESID 30 (N): CB 35.418 35.418 38.723 -3.305 RESID 30 (N): H 8.429 8.429 8.187 0.242 RESID 31 (R): N 123.400 123.400 121.535 1.865 RESID 31 (R): HA 4.282 4.282 4.237 0.045 RESID 31 (R): C 177.804 177.804 178.814 -1.010 RESID 31 (R): CA 58.132 58.132 59.230 -1.097 RESID 31 (R): CB 27.636 27.636 30.287 -2.651 RESID 31 (R): H 8.052 8.052 7.761 0.291 RESID 32 (L): N 119.872 119.872 116.633 3.239 RESID 32 (L): HA 4.318 4.318 4.310 0.008 RESID 32 (L): C 180.602 180.602 178.298 2.304 RESID 32 (L): CA 56.471 56.471 57.096 -0.625 RESID 32 (L): CB 40.558 40.558 41.503 -0.945 RESID 32 (L): H 8.752 8.752 7.644 1.108 RESID 33 (L): N 124.468 124.468 119.854 4.614 RESID 33 (L): HA 4.301 4.301 4.193 0.108 RESID 33 (L): C 177.992 177.992 178.927 -0.935 RESID 33 (L): CA 56.482 56.482 57.201 -0.719 RESID 33 (L): CB 41.626 41.626 41.408 0.218 RESID 33 (L): H 9.273 9.273 7.396 1.877 RESID 34 (G): N 109.045 109.045 106.317 2.728 RESID 34 (G): C 174.530 174.530 175.559 -1.029 RESID 34 (G): CA 45.447 45.447 47.274 -1.827 RESID 34 (G): H 8.907 8.907 8.287 0.620 RESID 35 (E): N 123.414 123.414 121.139 2.275 RESID 35 (E): HA 4.177 4.177 4.138 0.038 RESID 35 (E): C 178.866 178.866 178.629 0.237 RESID 35 (E): CA 59.564 59.564 58.661 0.903 RESID 35 (E): CB 27.692 27.692 29.593 -1.901 RESID 35 (E): H 8.935 8.935 7.905 1.030 RESID 36 (W): N 124.774 124.774 122.559 2.215 RESID 36 (W): HA 4.604 4.604 4.380 0.224 RESID 36 (W): C 177.618 177.618 177.451 0.167 RESID 36 (W): CA 58.867 58.867 60.359 -1.492 RESID 36 (W): CB 26.021 26.021 29.507 -3.486 RESID 36 (W): H 8.531 8.531 7.432 1.099 RESID 37 (A): N 123.777 123.777 120.340 3.437 RESID 37 (A): HA 3.403 3.403 3.405 -0.002 RESID 37 (A): C 177.427 177.427 179.517 -2.090 RESID 37 (A): CA 53.148 53.148 54.709 -1.561 RESID 37 (A): CB 18.440 18.440 17.901 0.538 RESID 37 (A): H 9.141 9.141 8.116 1.025 RESID 38 (A): N 119.259 119.259 121.056 -1.797 RESID 38 (A): HA 3.523 3.523 3.897 -0.374 RESID 38 (A): C 178.670 178.670 179.374 -0.704 RESID 38 (A): CA 53.882 53.882 55.534 -1.652 RESID 38 (A): CB 17.083 17.083 18.227 -1.144 RESID 38 (A): H 8.788 8.788 8.711 0.077 RESID 39 (G): N 104.011 104.011 103.821 0.190 RESID 39 (G): C 177.232 177.232 175.459 1.773 RESID 39 (G): CA 45.519 45.519 46.000 -0.481 RESID 39 (G): H 7.756 7.756 7.980 -0.224 RESID 40 (L): N 125.340 125.340 119.887 5.453 RESID 40 (L): HA 4.111 4.111 4.348 -0.237 RESID 40 (L): C 178.203 178.203 178.294 -0.091 RESID 40 (L): CA 56.123 56.123 55.880 0.243 RESID 40 (L): CB 40.764 40.764 42.444 -1.680 RESID 40 (L): H 7.511 7.511 7.457 0.054 RESID 41 (L): N 117.234 117.234 118.597 -1.363 RESID 41 (L): HA 4.139 4.139 4.022 0.117 RESID 41 (L): C 176.119 176.119 177.656 -1.537 RESID 41 (L): CA 53.213 53.213 56.796 -3.583 RESID 41 (L): CB 41.092 41.092 41.989 -0.897 RESID 41 (L): H 7.692 7.692 8.380 -0.688 RESID 42 (G): N 109.595 109.595 105.837 3.758 RESID 42 (G): C 173.775 173.775 174.203 -0.428 RESID 42 (G): CA 44.409 44.409 45.044 -0.635 RESID 42 (G): H 7.896 7.896 7.423 0.473 RESID 43 (K): N 119.965 119.965 120.172 -0.207 RESID 43 (K): HA 4.737 4.737 4.799 -0.062 RESID 43 (K): C 175.246 175.246 174.989 0.257 RESID 43 (K): CA 54.189 54.189 54.577 -0.388 RESID 43 (K): CB 33.208 33.208 35.096 -1.888 RESID 43 (K): H 8.104 8.104 7.954 0.150 RESID 44 (T): N 114.199 114.199 112.515 1.684 RESID 44 (T): HA 4.773 4.773 4.548 0.225 RESID 44 (T): C 174.392 174.392 175.592 -1.200 RESID 44 (T): CA 58.348 58.348 60.687 -2.339 RESID 44 (T): CB 70.921 70.921 71.555 -0.634 RESID 44 (T): H 8.958 8.958 8.200 0.758 RESID 45 (G): N 109.657 109.657 110.277 -0.620 RESID 45 (G): C 175.330 175.330 175.113 0.217 RESID 45 (G): CA 45.315 45.315 45.740 -0.425 RESID 45 (G): H 8.885 8.885 8.494 0.391 RESID 46 (D): N 128.403 128.403 121.732 6.671 RESID 46 (D): HA 4.561 4.561 4.337 0.224 RESID 46 (D): C 177.343 177.343 177.887 -0.544 RESID 46 (D): CA 55.829 55.829 57.090 -1.261 RESID 46 (D): CB 39.039 39.039 40.930 -1.891 RESID 46 (D): H 9.318 9.318 8.561 0.757 RESID 47 (D): N 121.367 121.367 119.565 1.802 RESID 47 (D): HA 4.668 4.668 4.349 0.319 RESID 47 (D): CA 55.545 55.545 57.567 -2.022 RESID 47 (D): CB 39.415 39.415 40.875 -1.460 RESID 47 (D): H 8.521 8.521 7.977 0.544 RESID 48 (A): N 123.210 123.210 122.226 0.984 RESID 48 (A): HA 3.940 3.940 4.005 -0.065 RESID 48 (A): CA 53.331 53.331 55.254 -1.923 RESID 48 (A): CB 16.036 16.036 18.663 -2.627 RESID 48 (A): H 7.262 7.262 7.376 -0.114 RESID 49 (R): N 120.088 120.088 119.348 0.740 RESID 49 (R): HA 4.126 4.126 3.893 0.233 RESID 49 (R): CA 57.876 57.876 59.438 -1.562 RESID 49 (R): CB 28.774 28.774 30.342 -1.568 RESID 49 (R): H 7.805 7.805 8.019 -0.214 RESID 50 (A): N 121.061 121.061 120.429 0.632 RESID 50 (A): HA 4.218 4.218 4.077 0.141 RESID 50 (A): CA 53.399 53.399 54.854 -1.455 RESID 50 (A): CB 16.672 16.672 18.182 -1.510 RESID 50 (A): H 8.387 8.387 8.356 0.031 RESID 51 (Y): N 119.264 119.264 121.691 -2.427 RESID 51 (Y): HA 4.231 4.231 4.222 0.009 RESID 51 (Y): C 178.335 178.335 177.889 0.446 RESID 51 (Y): CA 60.493 60.493 60.585 -0.092 RESID 51 (Y): CB 37.094 37.094 38.531 -1.437 RESID 51 (Y): H 8.095 8.095 8.046 0.049 RESID 52 (A): N 124.002 124.002 120.259 3.743 RESID 52 (A): HA 3.899 3.899 3.981 -0.082 RESID 52 (A): C 178.352 178.352 178.453 -0.101 RESID 52 (A): CA 54.394 54.394 53.926 0.468 RESID 52 (A): CB 16.369 16.369 18.217 -1.848 RESID 52 (A): H 8.651 8.651 8.266 0.385 RESID 53 (L): N 116.593 116.593 117.616 -1.023 RESID 53 (L): HA 4.301 4.301 4.136 0.165 RESID 53 (L): C 177.452 177.452 178.617 -1.165 RESID 53 (L): CA 55.412 55.412 56.772 -1.360 RESID 53 (L): CB 40.510 40.510 41.759 -1.249 RESID 53 (L): H 7.664 7.664 7.450 0.214 RESID 54 (T): N 110.998 110.998 110.107 0.891 RESID 54 (T): HA 4.401 4.401 4.205 0.196 RESID 54 (T): CA 61.997 61.997 63.422 -1.425 RESID 54 (T): CB 67.988 67.988 69.626 -1.637 RESID 54 (T): H 7.962 7.962 7.639 0.323 RESID 55 (V): N 123.907 123.907 125.399 -1.492 RESID 55 (V): HA 3.869 3.869 3.761 0.108 RESID 55 (V): CA 62.373 62.373 63.414 -1.041 RESID 55 (V): CB 29.037 29.037 29.813 -0.776 RESID 55 (V): H 7.217 7.217 7.165 0.052 RESID 56 (V): N 119.176 119.176 127.261 -8.085 RESID 56 (V): HA 4.300 4.300 4.668 -0.368 RESID 56 (V): CA 55.363 55.363 61.318 -5.955 RESID 56 (V): CB 32.466 32.466 35.124 -2.658 RESID 56 (V): H 7.474 7.474 7.863 -0.389 RESID 57 (T): N 114.951 114.951 116.746 -1.795 RESID 57 (T): HA 4.509 4.509 4.686 -0.177 RESID 57 (T): CA 60.698 60.698 60.610 0.088 RESID 57 (T): CB 68.177 68.177 71.224 -3.047 RESID 57 (T): H 7.992 7.992 8.228 -0.236 RESID 58 (S): N 119.820 119.820 116.776 3.044 RESID 58 (S): HA 4.554 4.554 4.761 -0.207 RESID 58 (S): CA 57.409 57.409 58.929 -1.520 RESID 58 (S): CB 62.399 62.399 64.447 -2.048 RESID 58 (S): H 8.473 8.473 8.487 -0.014 RESID 59 (D): N 122.199 122.199 125.855 -3.656 RESID 59 (D): HA 4.762 4.762 4.858 -0.096 RESID 59 (D): C 175.459 175.459 174.647 0.812 RESID 59 (D): CA 52.469 52.469 54.778 -2.309 RESID 59 (D): CB 39.455 39.455 41.713 -2.258 RESID 59 (D): H 8.285 8.285 8.700 -0.415 RESID 60 (F): HA 4.182 4.182 4.843 -0.661 RESID 60 (F): CA 59.253 59.253 57.561 1.692 RESID 60 (F): CB 35.163 35.163 40.567 -5.404 RESID 63 (P): HA 4.606 4.606 4.510 0.096 RESID 63 (P): CA 55.716 55.716 62.908 -7.192 RESID 63 (P): CB 30.732 30.732 31.296 -0.564 RESID 64 (G): N 110.382 110.382 112.988 -2.606 RESID 64 (G): CA 44.280 44.280 44.132 0.148 RESID 64 (G): H 8.706 8.706 8.022 0.684 RESID 65 (D): N 121.977 121.977 119.416 2.561 RESID 65 (D): HA 4.663 4.663 4.480 0.183 RESID 65 (D): CA 55.765 55.765 54.567 1.198 RESID 65 (D): CB 39.579 39.579 41.726 -2.147 RESID 65 (D): H 8.661 8.661 8.554 0.107 RESID 66 (E): N 120.065 120.065 121.441 -1.376 RESID 66 (E): HA 4.437 4.437 4.434 0.003 RESID 66 (E): CA 57.520 57.520 56.176 1.343 RESID 66 (E): CB 27.598 27.598 30.719 -3.121 RESID 66 (E): H 8.643 8.643 8.112 0.531 RESID 67 (D): N 120.033 120.033 123.611 -3.578 RESID 67 (D): HA 4.609 4.609 4.781 -0.172 RESID 67 (D): CA 55.601 55.601 56.093 -0.492 RESID 67 (D): CB 39.106 39.106 42.177 -3.071 RESID 67 (D): H 8.272 8.272 8.600 -0.328 RESID 68 (V): N 123.206 123.206 120.199 3.007 RESID 68 (V): HA 3.817 3.817 3.943 -0.126 RESID 68 (V): CA 65.715 65.715 64.891 0.824 RESID 68 (V): CB 30.705 30.705 32.238 -1.533 RESID 68 (V): H 8.045 8.045 8.027 0.018 RESID 69 (F): N 120.600 120.600 119.839 0.761 RESID 69 (F): HA 4.158 4.158 4.247 -0.089 RESID 69 (F): CA 61.013 61.013 61.278 -0.265 RESID 69 (F): CB 37.455 37.455 38.705 -1.250 RESID 69 (F): H 8.488 8.488 8.442 0.046 RESID 70 (R): N 117.820 117.820 120.079 -2.259 RESID 70 (R): HA 3.755 3.755 3.997 -0.242 RESID 70 (R): C 178.813 178.813 178.611 0.202 RESID 70 (R): CA 58.184 58.184 59.196 -1.012 RESID 70 (R): CB 28.899 28.899 29.528 -0.629 RESID 70 (R): H 8.611 8.611 8.578 0.033 RESID 71 (K): N 121.726 121.726 119.088 2.638 RESID 71 (K): HA 4.253 4.253 4.107 0.146 RESID 71 (K): C 177.020 177.020 179.216 -2.196 RESID 71 (K): CA 58.490 58.490 58.868 -0.378 RESID 71 (K): CB 31.216 31.216 31.980 -0.764 RESID 71 (K): H 7.686 7.686 7.618 0.068 RESID 72 (L): N 119.355 119.355 120.594 -1.239 RESID 72 (L): HA 4.051 4.051 4.046 0.005 RESID 72 (L): C 177.378 177.378 178.328 -0.950 RESID 72 (L): CA 56.317 56.317 57.756 -1.439 RESID 72 (L): CB 41.148 41.148 42.041 -0.893 RESID 72 (L): H 8.215 8.215 8.297 -0.082 RESID 73 (A): N 121.106 121.106 119.091 2.015 RESID 73 (A): HA 3.767 3.767 3.861 -0.094 RESID 73 (A): C 179.644 179.644 178.344 1.300 RESID 73 (A): CA 53.263 53.263 54.054 -0.791 RESID 73 (A): CB 15.930 15.930 17.745 -1.815 RESID 73 (A): H 9.143 9.143 8.221 0.922 RESID 74 (A): N 119.383 119.383 121.004 -1.621 RESID 74 (A): HA 4.384 4.384 4.049 0.335 RESID 74 (A): C 179.752 179.752 179.898 -0.146 RESID 74 (A): CA 53.524 53.524 54.603 -1.079 RESID 74 (A): CB 17.094 17.094 18.275 -1.181 RESID 74 (A): H 7.403 7.403 7.280 0.123 RESID 75 (D): N 120.226 120.226 119.311 0.915 RESID 75 (D): HA 4.523 4.523 4.423 0.100 RESID 75 (D): C 177.704 177.704 176.884 0.820 RESID 75 (D): CA 55.312 55.312 57.093 -1.781 RESID 75 (D): CB 38.326 38.326 41.184 -2.858 RESID 75 (D): H 8.536 8.536 8.075 0.461 RESID 76 (L): N 115.468 115.468 117.100 -1.632 RESID 76 (L): HA 4.392 4.392 4.495 -0.103 RESID 76 (L): C 174.790 174.790 175.558 -0.768 RESID 76 (L): CA 52.624 52.624 52.990 -0.366 RESID 76 (L): CB 39.594 39.594 41.652 -2.058 RESID 76 (L): H 8.612 8.612 7.578 1.034 RESID 77 (E): N 124.725 124.725 122.278 2.447 RESID 77 (E): HA 4.343 4.343 3.985 0.358 RESID 77 (E): C 176.953 176.953 177.051 -0.098 RESID 77 (E): CA 57.345 57.345 58.385 -1.040 RESID 77 (E): CB 27.555 27.555 29.395 -1.841 RESID 77 (E): H 7.158 7.158 7.397 -0.239 RESID 78 (G): N 118.105 118.105 113.423 4.682 RESID 78 (G): C 173.075 173.075 174.814 -1.739 RESID 78 (G): CA 44.269 44.269 45.419 -1.150 RESID 78 (G): H 9.392 9.392 8.529 0.863 RESID 79 (K): N 120.237 120.237 119.667 0.570 RESID 79 (K): HA 4.663 4.663 4.565 0.098 RESID 79 (K): C 175.050 175.050 174.814 0.236 RESID 79 (K): CA 54.683 54.683 55.644 -0.961 RESID 79 (K): CB 33.435 33.435 33.838 -0.403 RESID 79 (K): H 8.809 8.809 8.216 0.593 RESID 80 (A): N 121.135 121.135 120.555 0.580 RESID 80 (A): HA 4.893 4.893 4.640 0.253 RESID 80 (A): C 174.051 174.051 174.466 -0.415 RESID 80 (A): CA 50.289 50.289 51.780 -1.491 RESID 80 (A): CB 20.483 20.483 21.495 -1.012 RESID 80 (A): H 8.169 8.169 7.493 0.676 RESID 81 (D): N 121.569 121.569 118.693 2.876 RESID 81 (D): HA 4.898 4.898 5.063 -0.165 RESID 81 (D): CA 50.397 50.397 53.376 -2.978 RESID 81 (D): CB 40.401 40.401 43.747 -3.346 RESID 81 (D): H 8.330 8.330 8.363 -0.033 RESID 82 (E): N 119.843 119.843 120.927 -1.084 RESID 82 (E): HA 4.185 4.185 4.243 -0.058 RESID 82 (E): C 177.350 177.350 178.613 -1.263 RESID 82 (E): CA 59.676 59.676 60.376 -0.700 RESID 82 (E): CB 27.893 27.893 29.814 -1.921 RESID 82 (E): H 8.923 8.923 8.781 0.142 RESID 83 (E): N 119.348 119.348 115.924 3.424 RESID 83 (E): HA 4.177 4.177 4.202 -0.025 RESID 83 (E): C 178.794 178.794 178.509 0.285 RESID 83 (E): CA 59.082 59.082 58.484 0.598 RESID 83 (E): CB 28.879 28.879 29.280 -0.401 RESID 83 (E): H 8.832 8.832 8.840 -0.008 RESID 84 (T): N 119.892 119.892 117.153 2.739 RESID 84 (T): HA 4.140 4.140 4.105 0.035 RESID 84 (T): C 176.165 176.165 175.990 0.175 RESID 84 (T): CA 65.721 65.721 66.504 -0.783 RESID 84 (T): CB 66.751 66.751 68.941 -2.190 RESID 84 (T): H 8.576 8.576 7.559 1.017 RESID 85 (I): N 123.655 123.655 122.033 1.622 RESID 85 (I): HA 3.819 3.819 3.720 0.099 RESID 85 (I): C 174.809 174.809 177.408 -2.599 RESID 85 (I): CA 64.891 64.891 65.522 -0.631 RESID 85 (I): CB 37.797 37.797 38.192 -0.395 RESID 85 (I): H 8.572 8.572 8.248 0.324 RESID 86 (R): N 119.670 119.670 118.939 0.731 RESID 86 (R): HA 4.186 4.186 3.283 0.903 RESID 86 (R): CA 58.766 58.766 58.605 0.161 RESID 86 (R): CB 28.165 28.165 29.057 -0.892 RESID 86 (R): H 9.092 9.092 8.519 0.573 RESID 87 (A): N 121.431 121.431 121.923 -0.492 RESID 87 (A): HA 4.307 4.307 4.173 0.134 RESID 87 (A): CA 53.558 53.558 54.123 -0.565 RESID 87 (A): CB 16.382 16.382 18.531 -2.149 RESID 87 (A): H 8.242 8.242 7.267 0.975 RESID 88 (K): N 122.742 122.742 119.767 2.975 RESID 88 (K): HA 4.011 4.011 4.050 -0.039 RESID 88 (K): CA 55.172 55.172 58.896 -3.724 RESID 88 (K): CB 29.078 29.078 31.605 -2.527 RESID 88 (K): H 8.182 8.182 7.724 0.458 RESID 89 (M): N 118.686 118.686 116.858 1.828 RESID 89 (M): HA 3.854 3.854 4.051 -0.197 RESID 89 (M): CA 59.175 59.175 58.952 0.223 RESID 89 (M): CB 31.697 31.697 32.356 -0.659 RESID 89 (M): H 8.504 8.504 7.238 1.266 RESID 90 (V): N 120.987 120.987 116.797 4.190 RESID 90 (V): HA 3.853 3.853 3.738 0.115 RESID 90 (V): C 178.017 178.017 178.837 -0.820 RESID 90 (V): CA 64.868 64.868 64.942 -0.074 RESID 90 (V): CB 31.054 31.054 31.037 0.017 RESID 90 (V): H 7.573 7.573 7.542 0.031 RESID 91 (E): N 124.236 124.236 121.090 3.146 RESID 91 (E): HA 3.802 3.802 3.952 -0.150 RESID 91 (E): C 177.612 177.612 179.145 -1.533 RESID 91 (E): CA 58.414 58.414 59.455 -1.041 RESID 91 (E): CB 30.606 30.606 29.397 1.209 RESID 91 (E): H 8.494 8.494 7.653 0.841 RESID 92 (L): N 114.818 114.818 116.871 -2.053 RESID 92 (L): HA 4.336 4.336 4.241 0.095 RESID 92 (L): C 177.928 177.928 178.169 -0.241 RESID 92 (L): CA 56.351 56.351 55.549 0.802 RESID 92 (L): CB 39.780 39.780 41.130 -1.350 RESID 92 (L): H 8.833 8.833 7.469 1.364 RESID 93 (R): N 123.398 123.398 121.034 2.364 RESID 93 (R): HA 3.997 3.997 3.859 0.138 RESID 93 (R): C 176.350 176.350 177.973 -1.623 RESID 93 (R): CA 58.848 58.848 59.878 -1.030 RESID 93 (R): CB 28.592 28.592 30.018 -1.426 RESID 93 (R): H 7.746 7.746 7.470 0.276 RESID 94 (A): N 122.480 122.480 119.218 3.262 RESID 94 (A): HA 4.261 4.261 4.131 0.130 RESID 94 (A): C 179.805 179.805 179.543 0.262 RESID 94 (A): CA 54.529 54.529 54.888 -0.359 RESID 94 (A): CB 16.423 16.423 18.152 -1.729 RESID 94 (A): H 7.322 7.322 7.833 -0.511 RESID 95 (T): N 116.936 116.936 115.847 1.089 RESID 95 (T): HA 4.045 4.045 3.803 0.242 RESID 95 (T): C 175.007 175.007 176.460 -1.453 RESID 95 (T): CA 64.868 64.868 67.111 -2.243 RESID 95 (T): CB 67.633 67.633 68.385 -0.752 RESID 95 (T): H 8.275 8.275 7.962 0.313 RESID 96 (A): N 123.969 123.969 123.037 0.932 RESID 96 (A): HA 3.904 3.904 4.060 -0.156 RESID 96 (A): C 178.184 178.184 179.907 -1.723 RESID 96 (A): CA 54.098 54.098 54.782 -0.685 RESID 96 (A): CB 18.118 18.118 18.359 -0.241 RESID 96 (A): H 8.688 8.688 8.483 0.205 RESID 97 (R): N 117.393 117.393 117.964 -0.571 RESID 97 (R): HA 3.857 3.857 4.160 -0.303 RESID 97 (R): C 176.770 176.770 178.794 -2.024 RESID 97 (R): CA 58.669 58.669 59.182 -0.513 RESID 97 (R): CB 28.932 28.932 30.200 -1.268 RESID 97 (R): H 8.073 8.073 7.791 0.282 RESID 98 (E): N 118.029 118.029 120.272 -2.243 RESID 98 (E): HA 4.180 4.180 4.000 0.180 RESID 98 (E): C 178.865 178.865 179.157 -0.292 RESID 98 (E): CA 57.867 57.867 59.060 -1.193 RESID 98 (E): CB 27.704 27.704 29.432 -1.728 RESID 98 (E): H 7.896 7.896 7.862 0.034 RESID 99 (Q): N 119.735 119.735 117.916 1.819 RESID 99 (Q): HA 4.185 4.185 4.050 0.135 RESID 99 (Q): C 178.146 178.146 178.887 -0.741 RESID 99 (Q): CA 57.748 57.748 58.780 -1.032 RESID 99 (Q): CB 27.529 27.529 28.612 -1.083 RESID 99 (Q): H 8.320 8.320 8.544 -0.224 RESID 100 (I): N 119.676 119.676 119.489 0.187 RESID 100 (I): HA 3.993 3.993 4.067 -0.074 RESID 100 (I): C 178.315 178.315 178.501 -0.186 RESID 100 (I): CA 60.935 60.935 64.000 -3.065 RESID 100 (I): CB 34.935 34.935 37.282 -2.347 RESID 100 (I): H 8.398 8.398 7.557 0.841 RESID 101 (I): N 120.600 120.600 115.082 5.518 RESID 101 (I): HA 4.027 4.027 3.723 0.304 RESID 101 (I): C 177.006 177.006 176.755 0.251 RESID 101 (I): CA 62.382 62.382 63.183 -0.801 RESID 101 (I): CB 36.195 36.195 37.420 -1.225 RESID 101 (I): H 8.350 8.350 7.447 0.903 RESID 102 (S): N 116.172 116.172 113.578 2.594 RESID 102 (S): HA 4.589 4.589 4.576 0.013 RESID 102 (S): C 173.845 173.845 173.974 -0.129 RESID 102 (S): CA 58.735 58.735 57.959 0.776 RESID 102 (S): CB 62.254 62.254 63.269 -1.015 RESID 102 (S): H 7.896 7.896 7.660 0.236 RESID 103 (E): N 122.642 122.642 119.509 3.133 RESID 103 (E): HA 4.473 4.473 4.528 -0.055 RESID 103 (E): C 175.095 175.095 175.461 -0.366 RESID 103 (E): CA 55.006 55.006 55.227 -0.221 RESID 103 (E): CB 28.770 28.770 30.797 -2.027 RESID 103 (E): H 7.780 7.780 7.654 0.126 N HA C CA CB H RESID 7 (R): 0.685 0.172 0.924 -1.009 -2.062 0.289 RESID 8 (E): 3.755 -0.342 1.138 0.548 -6.102 -0.400 RESID 9 (R): 2.409 -0.434 2.527 1.377 -3.741 0.029 RESID 10 (A): -3.229 -0.501 0.713 0.331 -1.560 -0.261 RESID 11 (H): -3.219 0.456 -0.250 -1.185 -2.391 -0.131 RESID 12 (E): 3.670 0.563 1.619 0.448 1.567 -0.320 RESID 13 (A): 5.094 0.802 -0.403 0.057 -0.869 0.358 RESID 14 (K): 2.382 0.114 -1.267 -1.130 -0.660 0.156 RESID 15 (F): -0.139 0.162 -1.247 -2.153 -0.619 0.098 RESID 16 (A): 3.228 -0.022 0.710 -0.417 -1.759 0.328 RESID 17 (H): -0.981 0.181 ----- -1.173 -4.805 0.430 RESID 18 (D): 2.600 0.421 ----- -2.440 -1.616 0.264 RESID 19 (A): 5.183 -0.184 ----- 0.711 -3.086 0.283 RESID 20 (E): -0.702 0.215 ----- -1.775 -1.862 -0.062 RESID 21 (L): 2.968 -0.052 ----- -0.893 -0.463 0.087 RESID 22 (N): 0.697 0.562 ----- -0.116 -1.010 0.375 RESID 23 (F): 1.706 0.447 ----- -2.074 -1.696 0.696 RESID 24 (K): 2.409 0.215 0.461 -1.413 -0.490 0.724 RESID 25 (A): 3.862 0.015 0.001 -0.116 -1.121 1.078 RESID 26 (E): 4.259 -0.073 1.212 0.501 -1.615 0.594 RESID 27 (A): 0.246 -0.364 3.584 1.222 -2.755 0.360 RESID 28 (R): 3.295 0.009 -0.684 0.148 -1.091 -0.230 RESID 29 (R): 2.136 -0.243 ----- -0.586 -0.415 0.396 RESID 30 (N): 6.138 -0.044 -0.442 1.028 -3.305 0.242 RESID 31 (R): 1.865 0.045 -1.010 -1.097 -2.651 0.291 RESID 32 (L): 3.239 0.008 2.304 -0.625 -0.945 1.108 RESID 33 (L): 4.614 0.108 -0.935 -0.719 0.218 1.877 RESID 34 (G): 2.728 ----- -1.029 -1.827 ----- 0.620 RESID 35 (E): 2.275 0.038 0.237 0.903 -1.901 1.030 RESID 36 (W): 2.215 0.224 0.167 -1.492 -3.486 1.099 RESID 37 (A): 3.437 -0.002 -2.090 -1.561 0.538 1.025 RESID 38 (A): -1.797 -0.374 -0.704 -1.652 -1.144 0.077 RESID 39 (G): 0.190 ----- 1.773 -0.481 ----- -0.224 RESID 40 (L): 5.453 -0.237 -0.091 0.243 -1.680 0.054 RESID 41 (L): -1.363 0.117 -1.537 -3.583 -0.897 -0.688 RESID 42 (G): 3.758 ----- -0.428 -0.635 ----- 0.473 RESID 43 (K): -0.207 -0.062 0.257 -0.388 -1.888 0.150 RESID 44 (T): 1.684 0.225 -1.200 -2.339 -0.634 0.758 RESID 45 (G): -0.620 ----- 0.217 -0.425 ----- 0.391 RESID 46 (D): 6.671 0.224 -0.544 -1.261 -1.891 0.757 RESID 47 (D): 1.802 0.319 ----- -2.022 -1.460 0.544 RESID 48 (A): 0.984 -0.065 ----- -1.923 -2.627 -0.114 RESID 49 (R): 0.740 0.233 ----- -1.562 -1.568 -0.214 RESID 50 (A): 0.632 0.141 ----- -1.455 -1.510 0.031 RESID 51 (Y): -2.427 0.009 0.446 -0.092 -1.437 0.049 RESID 52 (A): 3.743 -0.082 -0.101 0.468 -1.848 0.385 RESID 53 (L): -1.023 0.165 -1.165 -1.360 -1.249 0.214 RESID 54 (T): 0.891 0.196 ----- -1.425 -1.637 0.323 RESID 55 (V): -1.492 0.108 ----- -1.041 -0.776 0.052 RESID 56 (V): -8.085 -0.368 ----- -5.955 -2.658 -0.389 RESID 57 (T): -1.795 -0.177 ----- 0.088 -3.047 -0.236 RESID 58 (S): 3.044 -0.207 ----- -1.520 -2.048 -0.014 RESID 59 (D): -3.656 -0.096 0.812 -2.309 -2.258 -0.415 RESID 60 (F): ----- -0.661 ----- 1.692 -5.404 ----- RESID 63 (P): ----- 0.096 ----- -7.192 -0.564 ----- RESID 64 (G): -2.606 ----- ----- 0.148 ----- 0.684 RESID 65 (D): 2.561 0.183 ----- 1.198 -2.147 0.107 RESID 66 (E): -1.376 0.003 ----- 1.343 -3.121 0.531 RESID 67 (D): -3.578 -0.172 ----- -0.492 -3.071 -0.328 RESID 68 (V): 3.007 -0.126 ----- 0.824 -1.533 0.018 RESID 69 (F): 0.761 -0.089 ----- -0.265 -1.250 0.046 RESID 70 (R): -2.259 -0.242 0.202 -1.012 -0.629 0.033 RESID 71 (K): 2.638 0.146 -2.196 -0.378 -0.764 0.068 RESID 72 (L): -1.239 0.005 -0.950 -1.439 -0.893 -0.082 RESID 73 (A): 2.015 -0.094 1.300 -0.791 -1.815 0.922 RESID 74 (A): -1.621 0.335 -0.146 -1.079 -1.181 0.123 RESID 75 (D): 0.915 0.100 0.820 -1.781 -2.858 0.461 RESID 76 (L): -1.632 -0.103 -0.768 -0.366 -2.058 1.034 RESID 77 (E): 2.447 0.358 -0.098 -1.040 -1.841 -0.239 RESID 78 (G): 4.682 ----- -1.739 -1.150 ----- 0.863 RESID 79 (K): 0.570 0.098 0.236 -0.961 -0.403 0.593 RESID 80 (A): 0.580 0.253 -0.415 -1.491 -1.012 0.676 RESID 81 (D): 2.876 -0.165 ----- -2.978 -3.346 -0.033 RESID 82 (E): -1.084 -0.058 -1.263 -0.700 -1.921 0.142 RESID 83 (E): 3.424 -0.025 0.285 0.598 -0.401 -0.008 RESID 84 (T): 2.739 0.035 0.175 -0.783 -2.190 1.017 RESID 85 (I): 1.622 0.099 -2.599 -0.631 -0.395 0.324 RESID 86 (R): 0.731 0.903 ----- 0.161 -0.892 0.573 RESID 87 (A): -0.492 0.134 ----- -0.565 -2.149 0.975 RESID 88 (K): 2.975 -0.039 ----- -3.724 -2.527 0.458 RESID 89 (M): 1.828 -0.197 ----- 0.223 -0.659 1.266 RESID 90 (V): 4.190 0.115 -0.820 -0.074 0.017 0.031 RESID 91 (E): 3.146 -0.150 -1.533 -1.041 1.209 0.841 RESID 92 (L): -2.053 0.095 -0.241 0.802 -1.350 1.364 RESID 93 (R): 2.364 0.138 -1.623 -1.030 -1.426 0.276 RESID 94 (A): 3.262 0.130 0.262 -0.359 -1.729 -0.511 RESID 95 (T): 1.089 0.242 -1.453 -2.243 -0.752 0.313 RESID 96 (A): 0.932 -0.156 -1.723 -0.685 -0.241 0.205 RESID 97 (R): -0.571 -0.303 -2.024 -0.513 -1.268 0.282 RESID 98 (E): -2.243 0.180 -0.292 -1.193 -1.728 0.034 RESID 99 (Q): 1.819 0.135 -0.741 -1.032 -1.083 -0.224 RESID 100 (I): 0.187 -0.074 -0.186 -3.065 -2.347 0.841 RESID 101 (I): 5.518 0.304 0.251 -0.801 -1.225 0.903 RESID 102 (S): 2.594 0.013 -0.129 0.776 -1.015 0.236 RESID 103 (E): 3.133 -0.055 -0.366 -0.221 -2.027 0.126 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 94 Average Difference: -1.222 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 90 Average Difference: -0.041 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 65 Average Difference: 0.212 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.604 ppm Count: 96 Average Difference: 0.838 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 2.027 ppm Count: 90 Average Difference: 1.628 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 94 Average Difference: -0.310 +/- 0.469 ppm