For BMRB entry 19235: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.207 -4.416 RESID 2 (V): HA 4.446 4.446 4.319 0.127 RESID 2 (V): C 174.276 174.276 174.330 -0.054 RESID 2 (V): CA 60.702 60.702 62.119 -1.417 RESID 2 (V): CB 35.163 35.163 32.939 2.224 RESID 2 (V): H 8.851 8.851 8.841 0.010 RESID 3 (N): N 117.814 117.814 121.553 -3.739 RESID 3 (N): HA 5.451 5.451 5.187 0.264 RESID 3 (N): C 175.197 175.197 174.036 1.161 RESID 3 (N): CA 51.458 51.458 51.841 -0.383 RESID 3 (N): CB 41.180 41.180 41.975 -0.795 RESID 3 (N): H 8.262 8.262 8.351 -0.089 RESID 4 (I): N 121.231 121.231 120.721 0.510 RESID 4 (I): HA 3.962 3.962 4.238 -0.276 RESID 4 (I): C 175.278 175.278 174.790 0.488 RESID 4 (I): CA 61.011 61.011 60.257 0.754 RESID 4 (I): CB 40.337 40.337 40.312 0.025 RESID 4 (I): H 8.533 8.533 8.787 -0.254 RESID 5 (N): N 125.228 125.228 125.544 -0.316 RESID 5 (N): HA 5.566 5.566 5.484 0.082 RESID 5 (N): C 174.061 174.061 174.037 0.024 RESID 5 (N): CA 52.660 52.660 51.852 0.808 RESID 5 (N): CB 41.661 41.661 41.314 0.347 RESID 5 (N): H 8.109 8.109 8.644 -0.535 RESID 6 (H): N 120.724 120.724 122.301 -1.577 RESID 6 (H): HA 5.285 5.285 5.036 0.249 RESID 6 (H): C 177.102 177.102 173.708 3.394 RESID 6 (H): CA 55.626 55.626 55.247 0.379 RESID 6 (H): CB 38.564 38.564 34.020 4.544 RESID 6 (H): H 9.450 9.450 9.268 0.182 RESID 7 (R): N 124.674 124.674 121.507 3.167 RESID 7 (R): HA 4.839 4.839 5.249 -0.410 RESID 7 (R): C 174.633 174.633 174.630 0.003 RESID 7 (R): CA 56.600 56.600 55.153 1.447 RESID 7 (R): CB 33.582 33.582 33.683 -0.101 RESID 7 (R): H 8.973 8.973 8.767 0.206 RESID 8 (I): N 120.886 120.886 122.833 -1.947 RESID 8 (I): H 8.405 8.405 8.275 0.130 RESID 10 (I): N 120.117 120.117 122.645 -2.528 RESID 10 (I): HA 3.683 3.683 4.566 -0.883 RESID 10 (I): C 177.081 177.081 175.310 1.771 RESID 10 (I): CA 59.803 59.803 60.100 -0.297 RESID 10 (I): CB 40.775 40.775 41.645 -0.870 RESID 10 (I): H 8.604 8.604 8.748 -0.144 RESID 11 (K): N 133.535 133.535 128.172 5.363 RESID 11 (K): HA 4.491 4.491 4.331 0.160 RESID 11 (K): C 174.943 174.943 174.913 0.030 RESID 11 (K): CA 55.104 55.104 56.323 -1.219 RESID 11 (K): CB 29.081 29.081 30.645 -1.564 RESID 11 (K): H 10.550 10.550 9.013 1.537 RESID 12 (A): N 123.135 123.135 122.863 0.272 RESID 12 (A): HA 4.521 4.521 4.723 -0.202 RESID 12 (A): C 176.178 176.178 175.351 0.827 RESID 12 (A): CA 50.764 50.764 51.225 -0.461 RESID 12 (A): CB 22.027 22.027 22.140 -0.113 RESID 12 (A): H 7.933 7.933 8.106 -0.173 RESID 13 (S): N 116.710 116.710 116.759 -0.049 RESID 13 (S): HA 4.588 4.588 4.558 0.030 RESID 13 (S): C 174.197 174.197 174.602 -0.405 RESID 13 (S): CA 56.147 56.147 55.994 0.153 RESID 13 (S): CB 62.656 62.656 64.486 -1.830 RESID 13 (S): H 8.492 8.492 8.576 -0.084 RESID 14 (P): HA 4.052 4.052 4.219 -0.167 RESID 14 (P): C 178.833 178.833 178.202 0.631 RESID 14 (P): CA 65.547 65.547 65.430 0.117 RESID 14 (P): CB 31.309 31.309 31.830 -0.521 RESID 15 (E): N 116.821 116.821 117.694 -0.873 RESID 15 (E): HA 4.268 4.268 4.303 -0.035 RESID 15 (E): C 180.574 180.574 178.725 1.849 RESID 15 (E): CA 59.665 59.665 59.368 0.297 RESID 15 (E): CB 28.604 28.604 29.427 -0.823 RESID 15 (E): H 8.821 8.821 8.062 0.759 RESID 16 (K): N 120.446 120.446 119.272 1.174 RESID 16 (K): HA 4.031 4.031 4.127 -0.096 RESID 16 (K): C 181.277 181.277 179.284 1.993 RESID 16 (K): CA 58.732 58.732 59.403 -0.671 RESID 16 (K): CB 31.917 31.917 32.523 -0.606 RESID 16 (K): H 7.634 7.634 7.730 -0.096 RESID 17 (I): N 120.100 120.100 120.358 -0.258 RESID 17 (I): HA 3.430 3.430 3.644 -0.214 RESID 17 (I): C 177.873 177.873 177.728 0.145 RESID 17 (I): CA 65.049 65.049 65.381 -0.332 RESID 17 (I): CB 37.569 37.569 38.208 -0.639 RESID 17 (I): H 7.797 7.797 7.855 -0.058 RESID 18 (Y): N 119.139 119.139 120.293 -1.154 RESID 18 (Y): HA 3.763 3.763 3.994 -0.231 RESID 18 (Y): C 181.847 181.847 178.267 3.580 RESID 18 (Y): CA 62.676 62.676 61.993 0.683 RESID 18 (Y): CB 39.206 39.206 38.513 0.693 RESID 18 (Y): H 9.072 9.072 8.373 0.699 RESID 19 (Q): N 120.579 120.579 118.657 1.922 RESID 19 (Q): HA 3.875 3.875 3.877 -0.002 RESID 19 (Q): C 178.871 178.871 178.568 0.303 RESID 19 (Q): CA 59.607 59.607 58.699 0.908 RESID 19 (Q): CB 28.182 28.182 28.867 -0.685 RESID 19 (Q): H 8.330 8.330 8.474 -0.144 RESID 20 (A): N 121.903 121.903 121.666 0.237 RESID 20 (A): HA 4.126 4.126 4.104 0.022 RESID 20 (A): C 177.058 177.058 178.542 -1.484 RESID 20 (A): CA 54.070 54.070 54.761 -0.691 RESID 20 (A): CB 17.938 17.938 18.712 -0.774 RESID 20 (A): H 7.451 7.451 7.907 -0.456 RESID 21 (L): N 112.471 112.471 113.123 -0.652 RESID 21 (L): HA 3.821 3.821 4.214 -0.393 RESID 21 (L): C 178.910 178.910 176.863 2.047 RESID 21 (L): CA 54.502 54.502 54.281 0.221 RESID 21 (L): CB 44.211 44.211 41.643 2.568 RESID 21 (L): H 7.061 7.061 7.180 -0.119 RESID 22 (T): N 100.722 100.722 107.999 -7.277 RESID 22 (T): HA 4.558 4.558 4.322 0.236 RESID 22 (T): C 175.792 175.792 174.742 1.050 RESID 22 (T): CA 61.081 61.081 61.162 -0.081 RESID 22 (T): CB 71.747 71.747 70.655 1.092 RESID 22 (T): H 7.069 7.069 7.545 -0.476 RESID 23 (T): N 109.777 109.777 112.745 -2.968 RESID 23 (T): HA 4.893 4.893 4.603 0.290 RESID 23 (T): C 174.449 174.449 174.394 0.055 RESID 23 (T): CA 58.343 58.343 59.392 -1.049 RESID 23 (T): CB 72.836 72.836 72.335 0.501 RESID 23 (T): H 7.308 7.308 7.499 -0.191 RESID 24 (D): N 126.109 126.109 123.626 2.483 RESID 24 (D): HA 4.236 4.236 4.351 -0.115 RESID 24 (D): C 179.062 179.062 177.707 1.355 RESID 24 (D): CA 58.272 58.272 57.786 0.486 RESID 24 (D): CB 39.782 39.782 40.192 -0.410 RESID 24 (D): H 9.248 9.248 8.967 0.281 RESID 25 (D): N 114.688 114.688 118.216 -3.528 RESID 25 (D): HA 4.270 4.270 4.461 -0.191 RESID 25 (D): C 179.453 179.453 178.233 1.220 RESID 25 (D): CA 57.105 57.105 56.779 0.327 RESID 25 (D): CB 40.404 40.404 40.247 0.157 RESID 25 (D): H 8.640 8.640 8.593 0.047 RESID 26 (G): N 108.020 108.020 106.920 1.100 RESID 26 (G): C 176.629 176.629 176.018 0.611 RESID 26 (G): CA 47.412 47.412 46.341 1.071 RESID 26 (G): H 7.756 7.756 7.618 0.138 RESID 27 (L): N 124.486 124.486 122.229 2.257 RESID 27 (L): HA 4.548 4.548 4.310 0.238 RESID 27 (L): C 180.999 180.999 179.125 1.874 RESID 27 (L): CA 58.155 58.155 57.350 0.805 RESID 27 (L): CB 44.308 44.308 42.027 2.281 RESID 27 (L): H 8.401 8.401 8.149 0.252 RESID 28 (K): N 118.482 118.482 118.324 0.158 RESID 28 (K): HA 4.265 4.265 4.542 -0.277 RESID 28 (K): C 179.269 179.269 178.582 0.687 RESID 28 (K): CA 56.947 56.947 58.984 -2.037 RESID 28 (K): CB 33.645 33.645 32.298 1.347 RESID 28 (K): H 7.864 7.864 8.414 -0.550 RESID 29 (K): N 113.309 113.309 117.774 -4.465 RESID 29 (K): HA 4.195 4.195 4.323 -0.128 RESID 29 (K): C 178.869 178.869 177.165 1.704 RESID 29 (K): CA 57.826 57.826 58.515 -0.689 RESID 29 (K): CB 32.849 32.849 32.897 -0.048 RESID 29 (K): H 7.666 7.666 7.494 0.172 RESID 30 (W): N 108.469 108.469 120.869 -12.400 RESID 30 (W): HA 5.260 5.260 4.638 0.622 RESID 30 (W): C 176.975 176.975 177.508 -0.533 RESID 30 (W): CA 55.592 55.592 59.707 -4.115 RESID 30 (W): CB 31.448 31.448 30.329 1.119 RESID 30 (W): H 7.427 7.427 7.580 -0.153 RESID 31 (W): N 124.489 124.489 119.165 5.324 RESID 31 (W): HA 5.231 5.231 4.036 1.195 RESID 31 (W): C 175.907 175.907 176.394 -0.487 RESID 31 (W): CA 56.687 56.687 58.087 -1.400 RESID 31 (W): CB 28.988 28.988 31.507 -2.519 RESID 31 (W): H 7.525 7.525 8.385 -0.860 RESID 32 (T): N 107.670 107.670 109.762 -2.092 RESID 32 (T): HA 5.064 5.064 4.425 0.639 RESID 32 (T): C 171.071 171.071 173.362 -2.291 RESID 32 (T): CA 57.486 57.486 60.005 -2.519 RESID 32 (T): CB 67.302 67.302 69.740 -2.438 RESID 32 (T): H 6.582 6.582 7.640 -1.058 RESID 33 (N): N 118.705 118.705 119.586 -0.881 RESID 33 (N): HA 4.715 4.715 4.758 -0.043 RESID 33 (N): C 176.424 176.424 175.629 0.795 RESID 33 (N): CA 54.187 54.187 54.822 -0.635 RESID 33 (N): CB 37.878 37.878 38.997 -1.119 RESID 33 (N): H 8.281 8.281 8.751 -0.470 RESID 34 (D): N 121.174 121.174 120.883 0.291 RESID 34 (D): HA 4.730 4.730 4.809 -0.079 RESID 34 (D): C 174.163 174.163 173.921 0.242 RESID 34 (D): CA 52.699 52.699 53.305 -0.606 RESID 34 (D): CB 40.440 40.440 40.350 0.090 RESID 34 (D): H 6.751 6.751 7.945 -1.194 RESID 35 (I): N 120.932 120.932 125.802 -4.870 RESID 35 (I): HA 4.563 4.563 4.840 -0.277 RESID 35 (I): C 175.512 175.512 174.391 1.121 RESID 35 (I): CA 60.429 60.429 60.174 0.255 RESID 35 (I): CB 42.109 42.109 41.635 0.474 RESID 35 (I): H 6.805 6.805 7.718 -0.913 RESID 36 (S): N 117.993 117.993 118.673 -0.680 RESID 36 (S): HA 4.600 4.600 4.745 -0.145 RESID 36 (S): C 174.509 174.509 173.921 0.588 RESID 36 (S): CA 56.936 56.936 56.427 0.509 RESID 36 (S): CB 65.556 65.556 66.305 -0.749 RESID 36 (S): H 7.508 7.508 8.549 -1.041 RESID 37 (G): N 112.153 112.153 109.599 2.554 RESID 37 (G): C 175.786 175.786 173.435 2.351 RESID 37 (G): CA 44.868 44.868 45.132 -0.264 RESID 37 (G): H 8.914 8.914 8.673 0.241 RESID 38 (A): N 125.303 125.303 126.584 -1.281 RESID 38 (A): HA 3.649 3.649 3.888 -0.239 RESID 38 (A): C 179.569 179.569 176.354 3.215 RESID 38 (A): CA 54.299 54.299 52.254 2.045 RESID 38 (A): CB 17.266 17.266 17.072 0.194 RESID 38 (A): H 10.037 10.037 8.196 1.841 RESID 39 (G): N 110.076 110.076 106.018 4.058 RESID 39 (G): C 175.023 175.023 173.516 1.507 RESID 39 (G): CA 45.930 45.930 44.163 1.767 RESID 39 (G): H 6.982 6.982 8.064 -1.082 RESID 40 (V): N 114.196 114.196 115.553 -1.357 RESID 40 (V): HA 4.284 4.284 4.494 -0.210 RESID 40 (V): C 177.795 177.795 175.414 2.381 RESID 40 (V): CA 61.133 61.133 59.799 1.334 RESID 40 (V): CB 32.878 32.878 34.577 -1.698 RESID 40 (V): H 7.857 7.857 7.823 0.034 RESID 41 (V): N 120.950 120.950 120.359 0.591 RESID 41 (V): HA 3.568 3.568 3.638 -0.070 RESID 41 (V): C 177.788 177.788 176.858 0.930 RESID 41 (V): CA 66.196 66.196 64.735 1.461 RESID 41 (V): CB 31.188 31.188 31.096 0.092 RESID 41 (V): H 8.469 8.469 8.411 0.058 RESID 42 (G): N 116.155 116.155 116.521 -0.366 RESID 42 (G): C 176.032 176.032 174.519 1.513 RESID 42 (G): CA 44.392 44.392 44.871 -0.479 RESID 42 (G): H 9.266 9.266 8.953 0.313 RESID 43 (S): N 118.352 118.352 118.316 0.036 RESID 43 (S): HA 4.385 4.385 4.748 -0.363 RESID 43 (S): C 173.302 173.302 173.443 -0.141 RESID 43 (S): CA 59.910 59.910 58.668 1.242 RESID 43 (S): CB 63.931 63.931 64.976 -1.045 RESID 43 (S): H 8.408 8.408 8.217 0.191 RESID 44 (T): N 118.418 118.418 116.742 1.676 RESID 44 (T): HA 4.815 4.815 4.823 -0.008 RESID 44 (T): C 173.450 173.450 173.914 -0.464 RESID 44 (T): CA 62.444 62.444 61.722 0.722 RESID 44 (T): CB 69.663 69.663 70.286 -0.623 RESID 44 (T): H 8.386 8.386 8.171 0.215 RESID 45 (I): N 127.861 127.861 127.809 0.052 RESID 45 (I): HA 3.838 3.838 4.253 -0.415 RESID 45 (I): C 176.164 176.164 174.686 1.478 RESID 45 (I): CA 60.423 60.423 60.622 -0.199 RESID 45 (I): CB 37.533 37.533 38.651 -1.118 RESID 45 (I): H 9.423 9.423 9.171 0.252 RESID 46 (K): N 125.403 125.403 127.015 -1.612 RESID 46 (K): HA 4.523 4.523 4.933 -0.410 RESID 46 (K): C 176.574 176.574 175.492 1.082 RESID 46 (K): CA 55.626 55.626 54.964 0.662 RESID 46 (K): CB 31.949 31.949 33.593 -1.644 RESID 46 (K): H 8.388 8.388 8.492 -0.104 RESID 47 (F): N 124.081 124.081 124.586 -0.505 RESID 47 (F): HA 4.401 4.401 4.876 -0.475 RESID 47 (F): C 177.107 177.107 175.460 1.647 RESID 47 (F): CA 57.154 57.154 57.425 -0.271 RESID 47 (F): CB 39.637 39.637 41.190 -1.553 RESID 47 (F): H 8.026 8.026 8.720 -0.694 RESID 48 (R): N 121.376 121.376 121.843 -0.467 RESID 48 (R): HA 4.560 4.560 4.822 -0.262 RESID 48 (R): C 175.042 175.042 174.548 0.494 RESID 48 (R): CA 52.582 52.582 54.574 -1.992 RESID 48 (R): CB 32.558 32.558 32.282 0.276 RESID 48 (R): H 8.521 8.521 8.865 -0.344 RESID 49 (F): N 121.884 121.884 120.848 1.036 RESID 49 (F): HA 3.799 3.799 4.746 -0.947 RESID 49 (F): C 175.580 175.580 173.648 1.932 RESID 49 (F): CA 55.306 55.306 56.576 -1.270 RESID 49 (F): CB 37.110 37.110 40.558 -3.448 RESID 49 (F): H 8.649 8.649 8.087 0.562 RESID 50 (N): N 121.994 121.994 120.854 1.140 RESID 50 (N): HA 4.412 4.412 4.640 -0.228 RESID 50 (N): C 177.277 177.277 175.984 1.293 RESID 50 (N): CA 54.317 54.317 54.036 0.281 RESID 50 (N): CB 37.124 37.124 37.449 -0.325 RESID 50 (N): H 9.296 9.296 9.118 0.178 RESID 51 (G): N 103.211 103.211 112.370 -9.159 RESID 51 (G): C 175.077 175.077 173.721 1.356 RESID 51 (G): CA 45.628 45.628 45.030 0.598 RESID 51 (G): H 8.532 8.532 8.230 0.302 RESID 52 (G): N 106.323 106.323 110.362 -4.039 RESID 52 (G): C 173.770 173.770 173.769 0.001 RESID 52 (G): CA 43.487 43.487 45.123 -1.636 RESID 52 (G): H 7.215 7.215 7.027 0.188 RESID 53 (G): N 109.867 109.867 109.616 0.251 RESID 53 (G): C 169.984 169.984 173.182 -3.198 RESID 53 (G): CA 45.504 45.504 43.498 2.006 RESID 53 (G): H 8.412 8.412 7.849 0.563 RESID 54 (P): HA 5.363 5.363 4.402 0.961 RESID 54 (P): C 175.960 175.960 175.217 0.743 RESID 54 (P): CA 62.635 62.635 62.194 0.440 RESID 54 (P): CB 33.340 33.340 33.592 -0.252 RESID 55 (D): N 118.374 118.374 119.395 -1.021 RESID 55 (D): HA 5.778 5.778 5.361 0.417 RESID 55 (D): C 176.144 176.144 174.901 1.243 RESID 55 (D): CA 51.576 51.576 53.275 -1.699 RESID 55 (D): CB 41.471 41.471 44.438 -2.967 RESID 55 (D): H 6.732 6.732 8.265 -1.533 RESID 56 (F): N 116.916 116.916 122.564 -5.648 RESID 56 (F): HA 5.083 5.083 4.988 0.095 RESID 56 (F): C 175.088 175.088 174.602 0.486 RESID 56 (F): CA 57.362 57.362 55.243 2.119 RESID 56 (F): CB 43.296 43.296 41.525 1.771 RESID 56 (F): H 9.140 9.140 9.172 -0.032 RESID 57 (K): N 123.219 123.219 125.230 -2.011 RESID 57 (K): HA 5.238 5.238 5.014 0.224 RESID 57 (K): C 177.979 177.979 175.814 2.165 RESID 57 (K): CA 54.310 54.310 55.070 -0.760 RESID 57 (K): CB 33.930 33.930 34.699 -0.769 RESID 57 (K): H 9.574 9.574 9.221 0.353 RESID 58 (V): N 127.037 127.037 128.137 -1.100 RESID 58 (V): HA 4.667 4.667 4.155 0.512 RESID 58 (V): C 178.738 178.738 176.213 2.525 RESID 58 (V): CA 63.756 63.756 63.393 0.363 RESID 58 (V): CB 31.733 31.733 31.849 -0.117 RESID 58 (V): H 9.196 9.196 8.741 0.455 RESID 59 (T): N 120.775 120.775 120.030 0.745 RESID 59 (T): HA 4.716 4.716 4.503 0.213 RESID 59 (T): C 177.001 177.001 174.699 2.302 RESID 59 (T): CA 62.615 62.615 62.127 0.488 RESID 59 (T): CB 69.528 69.528 69.919 -0.391 RESID 59 (T): H 9.470 9.470 9.080 0.390 RESID 60 (K): N 123.315 123.315 121.635 1.680 RESID 60 (K): HA 4.432 4.432 4.579 -0.147 RESID 60 (K): C 174.225 174.225 174.109 0.116 RESID 60 (K): CA 57.919 57.919 56.447 1.472 RESID 60 (K): CB 35.331 35.331 36.423 -1.092 RESID 60 (K): H 7.819 7.819 7.947 -0.128 RESID 61 (L): N 125.573 125.573 127.033 -1.460 RESID 61 (L): HA 5.215 5.215 4.877 0.338 RESID 61 (L): C 177.508 177.508 175.759 1.749 RESID 61 (L): CA 54.354 54.354 53.866 0.488 RESID 61 (L): CB 44.769 44.769 44.729 0.040 RESID 61 (L): H 8.354 8.354 8.607 -0.253 RESID 62 (I): N 124.326 124.326 124.306 0.020 RESID 62 (I): HA 4.771 4.771 4.620 0.151 RESID 62 (I): C 175.200 175.200 173.913 1.287 RESID 62 (I): CA 57.956 57.956 56.978 0.978 RESID 62 (I): CB 38.287 38.287 40.422 -2.135 RESID 62 (I): H 9.340 9.340 8.963 0.377 RESID 63 (P): HA 3.288 3.288 3.769 -0.481 RESID 63 (P): CB 31.868 31.868 31.498 0.370 RESID 64 (N): N 113.559 113.559 115.611 -2.052 RESID 64 (N): HA 3.455 3.455 4.188 -0.733 RESID 64 (N): C 174.053 174.053 174.461 -0.408 RESID 64 (N): CA 55.372 55.372 54.523 0.849 RESID 64 (N): CB 36.870 36.870 36.546 0.324 RESID 64 (N): H 4.547 4.547 7.159 -2.612 RESID 65 (K): N 116.786 116.786 116.940 -0.154 RESID 65 (K): HA 4.813 4.813 4.492 0.321 RESID 65 (K): C 176.349 176.349 174.709 1.640 RESID 65 (K): CA 59.028 59.028 56.126 2.902 RESID 65 (K): CB 36.436 36.436 34.589 1.847 RESID 65 (K): H 8.222 8.222 7.917 0.305 RESID 66 (T): N 114.184 114.184 117.804 -3.620 RESID 66 (T): HA 5.462 5.462 4.964 0.498 RESID 66 (T): C 173.770 173.770 173.760 0.010 RESID 66 (T): CA 62.725 62.725 62.675 0.050 RESID 66 (T): CB 73.439 73.439 69.773 3.666 RESID 66 (T): H 8.667 8.667 8.101 0.566 RESID 67 (V): N 127.075 127.075 127.557 -0.482 RESID 67 (V): HA 4.706 4.706 4.932 -0.226 RESID 67 (V): C 176.093 176.093 174.277 1.816 RESID 67 (V): CA 61.958 61.958 60.535 1.423 RESID 67 (V): CB 36.177 36.177 35.590 0.587 RESID 67 (V): H 8.777 8.777 9.437 -0.660 RESID 68 (C): N 122.749 122.749 125.532 -2.783 RESID 68 (C): HA 5.483 5.483 5.337 0.146 RESID 68 (C): C 174.607 174.607 173.103 1.504 RESID 68 (C): CA 57.137 57.137 56.150 0.987 RESID 68 (C): CB 30.674 30.674 30.670 0.004 RESID 68 (C): H 8.987 8.987 8.913 0.074 RESID 69 (W): N 123.217 123.217 125.419 -2.202 RESID 69 (W): HA 6.312 6.312 5.423 0.889 RESID 69 (W): C 178.064 178.064 172.811 5.253 RESID 69 (W): CA 52.798 52.798 55.224 -2.426 RESID 69 (W): CB 36.140 36.140 31.589 4.551 RESID 69 (W): H 9.612 9.612 8.609 1.003 RESID 70 (Q): N 122.556 122.556 119.985 2.571 RESID 70 (Q): HA 5.284 5.284 4.977 0.307 RESID 70 (Q): C 176.295 176.295 174.808 1.487 RESID 70 (Q): CA 54.886 54.886 54.160 0.726 RESID 70 (Q): CB 33.277 33.277 33.649 -0.372 RESID 70 (Q): H 10.132 10.132 9.145 0.987 RESID 71 (H): N 128.443 128.443 126.969 1.474 RESID 71 (H): HA 3.986 3.986 5.134 -1.148 RESID 71 (H): C 175.251 175.251 174.018 1.233 RESID 71 (H): CA 60.992 60.992 57.992 3.000 RESID 71 (H): CB 31.226 31.226 31.116 0.110 RESID 71 (H): H 8.947 8.947 8.632 0.315 RESID 72 (A): N 131.788 131.788 127.882 3.906 RESID 72 (A): HA 4.707 4.707 4.879 -0.172 RESID 72 (A): C 176.274 176.274 175.124 1.150 RESID 72 (A): CA 50.501 50.501 50.279 0.222 RESID 72 (A): CB 21.372 21.372 22.573 -1.201 RESID 72 (A): H 7.954 7.954 8.321 -0.367 RESID 73 (G): N 107.065 107.065 108.772 -1.707 RESID 73 (G): C 175.476 175.476 173.035 2.441 RESID 73 (G): CA 44.907 44.907 45.215 -0.308 RESID 73 (G): H 8.037 8.037 8.057 -0.020 RESID 74 (N): N 117.053 117.053 119.266 -2.213 RESID 74 (N): HA 5.258 5.258 4.954 0.304 RESID 74 (N): C 175.858 175.858 174.903 0.955 RESID 74 (N): CA 52.628 52.628 52.649 -0.021 RESID 74 (N): CB 39.618 39.618 38.302 1.316 RESID 74 (N): H 8.214 8.214 8.526 -0.312 RESID 75 (M): N 118.795 118.795 120.687 -1.892 RESID 75 (M): HA 4.972 4.972 4.735 0.237 RESID 75 (M): C 176.426 176.426 174.434 1.992 RESID 75 (M): CA 52.203 52.203 52.251 -0.048 RESID 75 (M): CB 35.318 35.318 31.125 4.192 RESID 75 (M): H 8.685 8.685 7.801 0.884 RESID 76 (P): HA 4.918 4.918 4.541 0.377 RESID 76 (P): C 179.193 179.193 177.487 1.706 RESID 76 (P): CA 62.896 62.896 63.011 -0.115 RESID 76 (P): CB 32.869 32.869 32.651 0.218 RESID 77 (E): N 124.888 124.888 123.222 1.666 RESID 77 (E): HA 3.802 3.802 3.926 -0.124 RESID 77 (E): C 181.035 181.035 178.500 2.535 RESID 77 (E): CA 60.350 60.350 60.256 0.094 RESID 77 (E): CB 29.167 29.167 29.628 -0.461 RESID 77 (E): H 9.141 9.141 8.930 0.211 RESID 78 (S): N 111.049 111.049 112.738 -1.689 RESID 78 (S): HA 4.335 4.335 4.150 0.185 RESID 78 (S): C 174.864 174.864 176.181 -1.317 RESID 78 (S): CA 60.184 60.184 60.869 -0.685 RESID 78 (S): CB 63.543 63.543 62.553 0.990 RESID 78 (S): H 8.349 8.349 8.463 -0.114 RESID 79 (W): N 115.554 115.554 122.942 -7.388 RESID 79 (W): HA 4.315 4.315 4.617 -0.302 RESID 79 (W): C 178.135 178.135 179.509 -1.374 RESID 79 (W): CA 54.664 54.664 59.055 -4.391 RESID 79 (W): CB 26.956 26.956 29.644 -2.688 RESID 79 (W): H 7.492 7.492 8.128 -0.636 RESID 80 (M): N 123.060 123.060 117.257 5.803 RESID 80 (M): HA 4.677 4.677 4.607 0.070 RESID 80 (M): C 179.026 179.026 177.950 1.076 RESID 80 (M): CA 58.410 58.410 57.026 1.384 RESID 80 (M): CB 32.136 32.136 32.392 -0.256 RESID 80 (M): H 7.570 7.570 8.092 -0.522 RESID 81 (G): N 112.489 112.489 105.220 7.269 RESID 81 (G): C 176.316 176.316 174.067 2.249 RESID 81 (G): CA 45.856 45.856 44.542 1.314 RESID 81 (G): H 9.025 9.025 7.965 1.060 RESID 82 (T): N 110.515 110.515 119.902 -9.387 RESID 82 (T): HA 4.925 4.925 4.302 0.623 RESID 82 (T): C 175.233 175.233 173.030 2.203 RESID 82 (T): CA 61.666 61.666 63.709 -2.043 RESID 82 (T): CB 72.105 72.105 69.121 2.984 RESID 82 (T): H 8.201 8.201 7.476 0.725 RESID 83 (E): N 117.578 117.578 127.151 -9.573 RESID 83 (E): HA 5.304 5.304 5.029 0.275 RESID 83 (E): C 175.305 175.305 174.807 0.498 RESID 83 (E): CA 54.829 54.829 54.866 -0.037 RESID 83 (E): CB 33.779 33.779 33.533 0.245 RESID 83 (E): H 8.098 8.098 9.071 -0.973 RESID 84 (I): N 122.729 122.729 121.071 1.658 RESID 84 (I): HA 4.844 4.844 4.359 0.485 RESID 84 (I): C 175.731 175.731 173.665 2.066 RESID 84 (I): CA 59.132 59.132 59.608 -0.476 RESID 84 (I): CB 41.465 41.465 41.179 0.286 RESID 84 (I): H 9.191 9.191 8.538 0.653 RESID 85 (S): N 119.684 119.684 120.005 -0.321 RESID 85 (S): HA 5.269 5.269 4.695 0.574 RESID 85 (S): C 173.140 173.140 172.347 0.793 RESID 85 (S): CA 55.616 55.616 56.886 -1.270 RESID 85 (S): CB 66.396 66.396 65.816 0.580 RESID 85 (S): H 8.264 8.264 8.590 -0.326 RESID 86 (F): N 120.734 120.734 125.653 -4.919 RESID 86 (F): HA 4.808 4.808 5.180 -0.372 RESID 86 (F): C 175.882 175.882 172.997 2.885 RESID 86 (F): CA 56.145 56.145 56.707 -0.562 RESID 86 (F): CB 41.089 41.089 42.338 -1.249 RESID 86 (F): H 9.202 9.202 9.236 -0.034 RESID 87 (Q): N 120.452 120.452 125.951 -5.499 RESID 87 (Q): HA 5.421 5.421 4.714 0.707 RESID 87 (Q): C 176.561 176.561 173.834 2.727 RESID 87 (Q): CA 53.950 53.950 54.006 -0.056 RESID 87 (Q): CB 30.701 30.701 32.532 -1.831 RESID 87 (Q): H 8.663 8.663 8.804 -0.141 RESID 88 (L): N 126.610 126.610 123.003 3.607 RESID 88 (L): HA 5.450 5.450 5.158 0.292 RESID 88 (L): C 178.015 178.015 176.179 1.836 RESID 88 (L): CA 54.286 54.286 53.319 0.967 RESID 88 (L): CB 41.965 41.965 45.014 -3.049 RESID 88 (L): H 9.315 9.315 8.757 0.558 RESID 89 (E): N 123.568 123.568 121.734 1.834 RESID 89 (E): HA 4.792 4.792 4.744 0.048 RESID 89 (E): C 176.006 176.006 175.112 0.894 RESID 89 (E): CA 55.458 55.458 55.006 0.452 RESID 89 (E): CB 32.625 32.625 33.575 -0.950 RESID 89 (E): H 8.862 8.862 8.984 -0.122 RESID 90 (T): N 124.266 124.266 122.869 1.397 RESID 90 (T): HA 4.828 4.828 4.407 0.421 RESID 90 (T): C 175.572 175.572 174.230 1.342 RESID 90 (T): CA 63.397 63.397 63.852 -0.455 RESID 90 (T): CB 69.628 69.628 69.164 0.464 RESID 90 (T): H 9.120 9.120 8.575 0.545 RESID 91 (V): N 125.506 125.506 128.102 -2.596 RESID 91 (V): HA 4.497 4.497 4.311 0.186 RESID 91 (V): C 176.665 176.665 175.593 1.072 RESID 91 (V): CA 61.191 61.191 61.386 -0.195 RESID 91 (V): CB 33.502 33.502 32.805 0.697 RESID 91 (V): H 8.729 8.729 8.855 -0.126 RESID 92 (E): C 177.778 177.778 176.396 1.382 RESID 93 (N): N 115.899 115.899 120.739 -4.840 RESID 93 (N): C 174.644 174.644 173.972 0.672 RESID 93 (N): H 8.372 8.372 8.655 -0.283 RESID 94 (Q): N 114.412 114.412 116.955 -2.543 RESID 94 (Q): HA 4.618 4.618 4.739 -0.121 RESID 94 (Q): C 173.810 173.810 173.799 0.011 RESID 94 (Q): CA 54.663 54.663 54.420 0.243 RESID 94 (Q): CB 29.779 29.779 31.476 -1.697 RESID 94 (Q): H 7.505 7.505 7.862 -0.357 RESID 95 (T): N 117.223 117.223 116.385 0.838 RESID 95 (T): HA 4.889 4.889 4.718 0.171 RESID 95 (T): C 175.599 175.599 173.072 2.527 RESID 95 (T): CA 61.633 61.633 62.463 -0.830 RESID 95 (T): CB 70.071 70.071 70.624 -0.553 RESID 95 (T): H 8.975 8.975 8.732 0.243 RESID 96 (F): N 125.360 125.360 129.202 -3.842 RESID 96 (F): HA 4.732 4.732 4.723 0.009 RESID 96 (F): C 176.859 176.859 173.569 3.290 RESID 96 (F): CA 58.180 58.180 57.097 1.083 RESID 96 (F): CB 40.094 40.094 41.089 -0.994 RESID 96 (F): H 9.499 9.499 9.273 0.226 RESID 97 (V): N 122.027 122.027 127.486 -5.459 RESID 97 (V): HA 4.517 4.517 4.292 0.225 RESID 97 (V): C 175.876 175.876 174.618 1.258 RESID 97 (V): CA 61.363 61.363 60.970 0.393 RESID 97 (V): CB 32.379 32.379 33.018 -0.639 RESID 97 (V): H 9.394 9.394 8.505 0.889 RESID 98 (R): N 126.680 126.680 125.994 0.686 RESID 98 (R): HA 4.191 4.191 4.898 -0.707 RESID 98 (R): C 176.185 176.185 174.364 1.821 RESID 98 (R): CA 54.801 54.801 54.354 0.447 RESID 98 (R): CB 29.500 29.500 32.117 -2.617 RESID 98 (R): H 9.245 9.245 8.622 0.623 RESID 99 (F): N 131.125 131.125 127.573 3.552 RESID 99 (F): HA 4.872 4.872 5.250 -0.378 RESID 99 (F): C 174.793 174.793 173.676 1.117 RESID 99 (F): CA 55.727 55.727 56.006 -0.279 RESID 99 (F): CB 42.571 42.571 42.890 -0.319 RESID 99 (F): H 8.723 8.723 9.266 -0.543 RESID 100 (T): N 124.512 124.512 125.454 -0.942 RESID 100 (T): HA 5.062 5.062 4.865 0.197 RESID 100 (T): C 173.105 173.105 171.951 1.154 RESID 100 (T): CA 59.971 59.971 60.972 -1.001 RESID 100 (T): CB 71.127 71.127 70.266 0.861 RESID 100 (T): H 8.020 8.020 8.491 -0.471 RESID 101 (H): N 127.719 127.719 127.761 -0.042 RESID 101 (H): HA 5.043 5.043 4.716 0.327 RESID 101 (H): C 176.440 176.440 174.071 2.369 RESID 101 (H): CA 52.905 52.905 53.417 -0.512 RESID 101 (H): CB 32.335 32.335 31.526 0.809 RESID 101 (H): H 8.714 8.714 9.182 -0.468 RESID 102 (S): N 121.048 121.048 124.457 -3.409 RESID 102 (S): HA 5.023 5.023 4.709 0.314 RESID 102 (S): C 175.564 175.564 173.892 1.672 RESID 102 (S): CA 57.264 57.264 56.899 0.365 RESID 102 (S): CB 66.564 66.564 65.748 0.816 RESID 102 (S): H 9.804 9.804 8.105 1.699 RESID 103 (N): N 110.931 110.931 114.428 -3.497 RESID 103 (N): HA 4.392 4.392 4.334 0.058 RESID 103 (N): C 176.631 176.631 173.905 2.726 RESID 103 (N): CA 54.386 54.386 54.794 -0.408 RESID 103 (N): CB 36.533 36.533 37.033 -0.500 RESID 103 (N): H 8.304 8.304 8.510 -0.206 RESID 104 (W): N 119.944 119.944 119.568 0.376 RESID 104 (W): HA 4.282 4.282 4.685 -0.403 RESID 104 (W): C 179.325 179.325 176.295 3.030 RESID 104 (W): CA 58.316 58.316 56.561 1.755 RESID 104 (W): CB 27.723 27.723 30.683 -2.959 RESID 104 (W): H 8.669 8.669 8.607 0.062 RESID 105 (H): N 121.315 121.315 123.783 -2.468 RESID 105 (H): HA 4.466 4.466 4.282 0.184 RESID 105 (H): C 176.866 176.866 175.196 1.670 RESID 105 (H): CA 59.426 59.426 58.552 0.874 RESID 105 (H): CB 31.018 31.018 30.763 0.255 RESID 105 (H): H 8.919 8.919 8.888 0.031 RESID 106 (E): N 112.392 112.392 115.184 -2.792 RESID 106 (E): HA 4.529 4.529 4.484 0.045 RESID 106 (E): C 175.482 175.482 175.589 -0.107 RESID 106 (E): CA 54.346 54.346 55.343 -0.997 RESID 106 (E): CB 32.316 32.316 31.492 0.824 RESID 106 (E): H 7.800 7.800 7.915 -0.115 RESID 107 (T): N 117.872 117.872 114.028 3.844 RESID 107 (T): HA 4.261 4.261 4.265 -0.004 RESID 107 (T): C 175.517 175.517 174.807 0.710 RESID 107 (T): CA 63.456 63.456 62.033 1.423 RESID 107 (T): CB 68.072 68.072 67.742 0.330 RESID 107 (T): H 8.668 8.668 8.446 0.222 RESID 108 (T): N 116.177 116.177 117.807 -1.630 RESID 108 (T): HA 4.720 4.720 4.504 0.216 RESID 108 (T): C 176.376 176.376 175.445 0.931 RESID 108 (T): CA 59.356 59.356 60.081 -0.725 RESID 108 (T): CB 73.275 73.275 70.834 2.441 RESID 108 (T): H 6.802 6.802 8.126 -1.324 RESID 109 (D): C 179.100 179.100 177.863 1.237 RESID 109 (D): CA 57.460 57.460 56.390 1.070 RESID 109 (D): CB 40.168 40.168 40.368 -0.200 RESID 110 (F): N 119.151 119.151 118.267 0.884 RESID 110 (F): HA 4.551 4.551 4.493 0.058 RESID 110 (F): C 179.054 179.054 177.907 1.147 RESID 110 (F): CA 60.711 60.711 60.905 -0.194 RESID 110 (F): CB 38.427 38.427 39.335 -0.908 RESID 110 (F): H 8.463 8.463 7.754 0.709 RESID 111 (M): N 122.801 122.801 119.894 2.907 RESID 111 (M): HA 3.061 3.061 2.898 0.163 RESID 111 (M): C 178.661 178.661 177.424 1.237 RESID 111 (M): CA 59.888 59.888 58.867 1.021 RESID 111 (M): CB 31.587 31.587 31.996 -0.409 RESID 111 (M): H 8.261 8.261 7.544 0.717 RESID 112 (A): N 121.236 121.236 120.610 0.626 RESID 112 (A): HA 3.837 3.837 3.926 -0.089 RESID 112 (A): C 179.201 179.201 179.548 -0.347 RESID 112 (A): CA 54.789 54.789 54.841 -0.052 RESID 112 (A): CB 18.163 18.163 18.136 0.027 RESID 112 (A): H 7.744 7.744 7.802 -0.058 RESID 113 (H): N 116.411 116.411 118.063 -1.652 RESID 113 (H): HA 4.333 4.333 4.210 0.123 RESID 113 (H): C 178.145 178.145 178.069 0.076 RESID 113 (H): CA 60.201 60.201 58.831 1.370 RESID 113 (H): CB 29.841 29.841 29.937 -0.096 RESID 113 (H): H 8.275 8.275 7.614 0.661 RESID 114 (C): N 114.740 114.740 117.257 -2.517 RESID 114 (C): HA 3.961 3.961 4.173 -0.212 RESID 114 (C): C 177.431 177.431 176.870 0.561 RESID 114 (C): CA 63.491 63.491 63.598 -0.107 RESID 114 (C): CB 26.608 26.608 26.945 -0.337 RESID 114 (C): H 8.456 8.456 8.715 -0.259 RESID 115 (N): N 120.985 120.985 119.841 1.144 RESID 115 (N): HA 4.709 4.709 4.975 -0.266 RESID 115 (N): C 179.521 179.521 177.885 1.636 RESID 115 (N): CA 58.086 58.086 56.558 1.528 RESID 115 (N): CB 38.919 38.919 38.540 0.379 RESID 115 (N): H 8.983 8.983 8.545 0.438 RESID 116 (T): N 119.651 119.651 116.747 2.904 RESID 116 (T): HA 4.227 4.227 4.058 0.169 RESID 116 (T): C 177.405 177.405 176.639 0.766 RESID 116 (T): CA 67.150 67.150 66.667 0.483 RESID 116 (T): CB 68.365 68.365 68.853 -0.488 RESID 116 (T): H 8.704 8.704 8.072 0.632 RESID 117 (K): N 121.343 121.343 122.086 -0.743 RESID 117 (K): HA 4.280 4.280 3.857 0.423 RESID 117 (K): C 180.250 180.250 178.909 1.341 RESID 117 (K): CA 57.102 57.102 59.680 -2.578 RESID 117 (K): CB 30.486 30.486 32.175 -1.688 RESID 117 (K): H 9.148 9.148 7.593 1.555 RESID 118 (W): N 117.603 117.603 119.685 -2.082 RESID 118 (W): HA 4.880 4.880 4.417 0.463 RESID 118 (W): C 180.118 180.118 178.322 1.796 RESID 118 (W): CA 59.768 59.768 60.062 -0.293 RESID 118 (W): CB 30.516 30.516 29.200 1.316 RESID 118 (W): H 9.212 9.212 8.497 0.715 RESID 119 (A): N 117.358 117.358 120.720 -3.362 RESID 119 (A): HA 3.423 3.423 3.972 -0.549 RESID 119 (A): C 179.726 179.726 179.188 0.538 RESID 119 (A): CA 55.525 55.525 54.645 0.880 RESID 119 (A): CB 18.390 18.390 18.128 0.262 RESID 119 (A): H 7.132 7.132 7.457 -0.325 RESID 120 (V): N 112.004 112.004 119.260 -7.256 RESID 120 (V): H 7.188 7.188 7.481 -0.293 RESID 121 (F): HA 5.065 5.065 4.189 0.876 RESID 121 (F): C 178.810 178.810 178.347 0.463 RESID 121 (F): CA 61.666 61.666 62.362 -0.696 RESID 121 (F): CB 37.803 37.803 38.504 -0.701 RESID 122 (L): N 121.854 121.854 120.573 1.281 RESID 122 (L): HA 4.001 4.001 4.175 -0.174 RESID 122 (L): C 180.149 180.149 178.943 1.206 RESID 122 (L): CA 57.579 57.579 58.120 -0.541 RESID 122 (L): CB 39.674 39.674 41.808 -2.134 RESID 122 (L): H 8.598 8.598 8.189 0.409 RESID 123 (L): N 120.284 120.284 120.247 0.037 RESID 123 (L): HA 4.010 4.010 3.962 0.048 RESID 123 (L): C 179.701 179.701 178.382 1.319 RESID 123 (L): CA 57.891 57.891 58.170 -0.279 RESID 123 (L): CB 40.233 40.233 41.490 -1.257 RESID 123 (L): H 8.154 8.154 8.448 -0.294 RESID 124 (S): N 113.478 113.478 115.219 -1.741 RESID 124 (S): HA 4.586 4.586 4.131 0.455 RESID 124 (S): C 177.749 177.749 176.762 0.987 RESID 124 (S): CA 60.660 60.660 61.783 -1.123 RESID 124 (S): CB 62.601 62.601 63.115 -0.514 RESID 124 (S): H 7.537 7.537 8.050 -0.513 RESID 125 (L): N 120.955 120.955 122.827 -1.872 RESID 125 (L): HA 3.666 3.666 4.209 -0.543 RESID 125 (L): C 177.940 177.940 178.006 -0.066 RESID 125 (L): CA 58.522 58.522 57.876 0.646 RESID 125 (L): CB 39.723 39.723 41.841 -2.118 RESID 125 (L): H 8.021 8.021 8.376 -0.355 RESID 126 (K): N 118.428 118.428 119.609 -1.181 RESID 126 (K): HA 4.571 4.571 4.014 0.557 RESID 126 (K): C 178.885 178.885 178.386 0.499 RESID 126 (K): CA 60.166 60.166 59.964 0.202 RESID 126 (K): CB 33.096 33.096 32.355 0.741 RESID 126 (K): H 7.899 7.899 8.035 -0.136 RESID 127 (D): N 119.536 119.536 119.572 -0.036 RESID 127 (D): HA 4.533 4.533 4.497 0.036 RESID 127 (D): C 180.864 180.864 178.607 2.257 RESID 127 (D): CA 57.746 57.746 57.209 0.537 RESID 127 (D): CB 39.836 39.836 40.422 -0.586 RESID 127 (D): H 8.620 8.620 8.145 0.475 RESID 128 (A): N 123.280 123.280 122.463 0.817 RESID 128 (A): HA 3.727 3.727 4.332 -0.605 RESID 128 (A): C 181.336 181.336 179.893 1.443 RESID 128 (A): CA 55.520 55.520 55.179 0.341 RESID 128 (A): CB 17.148 17.148 18.634 -1.486 RESID 128 (A): H 9.439 9.439 8.148 1.291 RESID 129 (L): N 115.298 115.298 117.578 -2.280 RESID 129 (L): HA 4.205 4.205 4.044 0.161 RESID 129 (L): C 179.484 179.484 178.752 0.732 RESID 129 (L): CA 55.652 55.652 57.490 -1.838 RESID 129 (L): CB 41.519 41.519 42.066 -0.547 RESID 129 (L): H 7.664 7.664 7.536 0.128 RESID 130 (E): N 117.821 117.821 117.267 0.554 RESID 130 (E): HA 4.298 4.298 4.185 0.113 RESID 130 (E): C 179.567 179.567 178.187 1.380 RESID 130 (E): CA 58.884 58.884 58.545 0.339 RESID 130 (E): CB 30.801 30.801 30.431 0.370 RESID 130 (E): H 8.605 8.605 7.994 0.611 RESID 131 (I): N 112.140 112.140 116.108 -3.968 RESID 131 (I): HA 4.714 4.714 4.277 0.437 RESID 131 (I): C 178.233 178.233 177.230 1.003 RESID 131 (I): CA 60.993 60.993 61.550 -0.557 RESID 131 (I): CB 39.576 39.576 39.787 -0.211 RESID 131 (I): H 8.552 8.552 7.967 0.585 RESID 132 (G): N 108.998 108.998 107.604 1.394 RESID 132 (G): C 174.957 174.957 174.902 0.055 RESID 132 (G): CA 46.079 46.079 45.069 1.010 RESID 132 (G): H 7.269 7.269 8.333 -1.064 RESID 133 (K): N 120.920 120.920 119.926 0.994 RESID 133 (K): HA 4.652 4.652 4.126 0.526 RESID 133 (K): C 175.857 175.857 177.885 -2.028 RESID 133 (K): CA 55.761 55.761 57.464 -1.703 RESID 133 (K): CB 33.965 33.965 32.743 1.222 RESID 133 (K): H 7.024 7.024 7.789 -0.765 N HA C CA CB H RESID 3 (N): -3.739 0.264 1.161 -0.383 -0.795 -0.089 RESID 4 (I): 0.510 -0.276 0.488 0.754 0.025 -0.254 RESID 5 (N): -0.316 0.082 0.024 0.808 0.347 -0.535 RESID 6 (H): -1.577 0.249 3.394 0.379 4.544 0.182 RESID 7 (R): 3.167 -0.410 0.003 1.447 -0.101 0.206 RESID 8 (I): -1.947 ----- ----- ----- ----- 0.130 RESID 10 (I): -2.528 -0.883 1.771 -0.297 -0.870 -0.144 RESID 11 (K): 5.363 0.160 0.030 -1.219 -1.564 1.537 RESID 12 (A): 0.272 -0.202 0.827 -0.461 -0.113 -0.173 RESID 13 (S): -0.049 0.030 -0.405 0.153 -1.830 -0.084 RESID 14 (P): ----- -0.167 0.631 0.117 -0.521 ----- RESID 15 (E): -0.873 -0.035 1.849 0.297 -0.823 0.759 RESID 16 (K): 1.174 -0.096 1.993 -0.671 -0.606 -0.096 RESID 17 (I): -0.258 -0.214 0.145 -0.332 -0.639 -0.058 RESID 18 (Y): -1.154 -0.231 3.580 0.683 0.693 0.699 RESID 19 (Q): 1.922 -0.002 0.303 0.908 -0.685 -0.144 RESID 20 (A): 0.237 0.022 -1.484 -0.691 -0.774 -0.456 RESID 21 (L): -0.652 -0.393 2.047 0.221 2.568 -0.119 RESID 22 (T): -7.277 0.236 1.050 -0.081 1.092 -0.476 RESID 23 (T): -2.968 0.290 0.055 -1.049 0.501 -0.191 RESID 24 (D): 2.483 -0.115 1.355 0.486 -0.410 0.281 RESID 25 (D): -3.528 -0.191 1.220 0.327 0.157 0.047 RESID 26 (G): 1.100 ----- 0.611 1.071 ----- 0.138 RESID 27 (L): 2.257 0.238 1.874 0.805 2.281 0.252 RESID 28 (K): 0.158 -0.277 0.687 -2.037 1.347 -0.550 RESID 29 (K): -4.465 -0.128 1.704 -0.689 -0.048 0.172 RESID 30 (W): -12.400 0.622 -0.533 -4.115 1.119 -0.153 RESID 31 (W): 5.324 1.195 -0.487 -1.400 -2.519 -0.860 RESID 32 (T): -2.092 0.639 -2.291 -2.519 -2.438 -1.058 RESID 33 (N): -0.881 -0.043 0.795 -0.635 -1.119 -0.470 RESID 34 (D): 0.291 -0.079 0.242 -0.606 0.090 -1.194 RESID 35 (I): -4.870 -0.277 1.121 0.255 0.474 -0.913 RESID 36 (S): -0.680 -0.145 0.588 0.509 -0.749 -1.041 RESID 37 (G): 2.554 ----- 2.351 -0.264 ----- 0.241 RESID 38 (A): -1.281 -0.239 3.215 2.045 0.194 1.841 RESID 39 (G): 4.058 ----- 1.507 1.767 ----- -1.082 RESID 40 (V): -1.357 -0.210 2.381 1.334 -1.698 0.034 RESID 41 (V): 0.591 -0.070 0.930 1.461 0.092 0.058 RESID 42 (G): -0.366 ----- 1.513 -0.479 ----- 0.313 RESID 43 (S): 0.036 -0.363 -0.141 1.242 -1.045 0.191 RESID 44 (T): 1.676 -0.008 -0.464 0.722 -0.623 0.215 RESID 45 (I): 0.052 -0.415 1.478 -0.199 -1.118 0.252 RESID 46 (K): -1.612 -0.410 1.082 0.662 -1.644 -0.104 RESID 47 (F): -0.505 -0.475 1.647 -0.271 -1.553 -0.694 RESID 48 (R): -0.467 -0.262 0.494 -1.992 0.276 -0.344 RESID 49 (F): 1.036 -0.947 1.932 -1.270 -3.448 0.562 RESID 50 (N): 1.140 -0.228 1.293 0.281 -0.325 0.178 RESID 51 (G): -9.159 ----- 1.356 0.598 ----- 0.302 RESID 52 (G): -4.039 ----- 0.001 -1.636 ----- 0.188 RESID 53 (G): 0.251 ----- -3.198 2.006 ----- 0.563 RESID 54 (P): ----- 0.961 0.743 0.440 -0.252 ----- RESID 55 (D): -1.021 0.417 1.243 -1.699 -2.967 -1.533 RESID 56 (F): -5.648 0.095 0.486 2.119 1.771 -0.032 RESID 57 (K): -2.011 0.224 2.165 -0.760 -0.769 0.353 RESID 58 (V): -1.100 0.512 2.525 0.363 -0.117 0.455 RESID 59 (T): 0.745 0.213 2.302 0.488 -0.391 0.390 RESID 60 (K): 1.680 -0.147 0.116 1.472 -1.092 -0.128 RESID 61 (L): -1.460 0.338 1.749 0.488 0.040 -0.253 RESID 62 (I): 0.020 0.151 1.287 0.978 -2.135 0.377 RESID 63 (P): ----- -0.481 ----- ----- 0.370 ----- RESID 64 (N): -2.052 -0.733 -0.408 0.849 0.324 -2.612 RESID 65 (K): -0.154 0.321 1.640 2.902 1.847 0.305 RESID 66 (T): -3.620 0.498 0.010 0.050 3.666 0.566 RESID 67 (V): -0.482 -0.226 1.816 1.423 0.587 -0.660 RESID 68 (C): -2.783 0.146 1.504 0.987 0.004 0.074 RESID 69 (W): -2.202 0.889 5.253 -2.426 4.551 1.003 RESID 70 (Q): 2.571 0.307 1.487 0.726 -0.372 0.987 RESID 71 (H): 1.474 -1.148 1.233 3.000 0.110 0.315 RESID 72 (A): 3.906 -0.172 1.150 0.222 -1.201 -0.367 RESID 73 (G): -1.707 ----- 2.441 -0.308 ----- -0.020 RESID 74 (N): -2.213 0.304 0.955 -0.021 1.316 -0.312 RESID 75 (M): -1.892 0.237 1.992 -0.048 4.192 0.884 RESID 76 (P): ----- 0.377 1.706 -0.115 0.218 ----- RESID 77 (E): 1.666 -0.124 2.535 0.094 -0.461 0.211 RESID 78 (S): -1.689 0.185 -1.317 -0.685 0.990 -0.114 RESID 79 (W): -7.388 -0.302 -1.374 -4.391 -2.688 -0.636 RESID 80 (M): 5.803 0.070 1.076 1.384 -0.256 -0.522 RESID 81 (G): 7.269 ----- 2.249 1.314 ----- 1.060 RESID 82 (T): -9.387 0.623 2.203 -2.043 2.984 0.725 RESID 83 (E): -9.573 0.275 0.498 -0.037 0.245 -0.973 RESID 84 (I): 1.658 0.485 2.066 -0.476 0.286 0.653 RESID 85 (S): -0.321 0.574 0.793 -1.270 0.580 -0.326 RESID 86 (F): -4.919 -0.372 2.885 -0.562 -1.249 -0.034 RESID 87 (Q): -5.499 0.707 2.727 -0.056 -1.831 -0.141 RESID 88 (L): 3.607 0.292 1.836 0.967 -3.049 0.558 RESID 89 (E): 1.834 0.048 0.894 0.452 -0.950 -0.122 RESID 90 (T): 1.397 0.421 1.342 -0.455 0.464 0.545 RESID 91 (V): -2.596 0.186 1.072 -0.195 0.697 -0.126 RESID 92 (E): ----- ----- 1.382 ----- ----- ----- RESID 93 (N): -4.840 ----- 0.672 ----- ----- -0.283 RESID 94 (Q): -2.543 -0.121 0.011 0.243 -1.697 -0.357 RESID 95 (T): 0.838 0.171 2.527 -0.830 -0.553 0.243 RESID 96 (F): -3.842 0.009 3.290 1.083 -0.994 0.226 RESID 97 (V): -5.459 0.225 1.258 0.393 -0.639 0.889 RESID 98 (R): 0.686 -0.707 1.821 0.447 -2.617 0.623 RESID 99 (F): 3.552 -0.378 1.117 -0.279 -0.319 -0.543 RESID 100 (T): -0.942 0.197 1.154 -1.001 0.861 -0.471 RESID 101 (H): -0.042 0.327 2.369 -0.512 0.809 -0.468 RESID 102 (S): -3.409 0.314 1.672 0.365 0.816 1.699 RESID 103 (N): -3.497 0.058 2.726 -0.408 -0.500 -0.206 RESID 104 (W): 0.376 -0.403 3.030 1.755 -2.959 0.062 RESID 105 (H): -2.468 0.184 1.670 0.874 0.255 0.031 RESID 106 (E): -2.792 0.045 -0.107 -0.997 0.824 -0.115 RESID 107 (T): 3.844 -0.004 0.710 1.423 0.330 0.222 RESID 108 (T): -1.630 0.216 0.931 -0.725 2.441 -1.324 RESID 109 (D): ----- ----- 1.237 1.070 -0.200 ----- RESID 110 (F): 0.884 0.058 1.147 -0.194 -0.908 0.709 RESID 111 (M): 2.907 0.163 1.237 1.021 -0.409 0.717 RESID 112 (A): 0.626 -0.089 -0.347 -0.052 0.027 -0.058 RESID 113 (H): -1.652 0.123 0.076 1.370 -0.096 0.661 RESID 114 (C): -2.517 -0.212 0.561 -0.107 -0.337 -0.259 RESID 115 (N): 1.144 -0.266 1.636 1.528 0.379 0.438 RESID 116 (T): 2.904 0.169 0.766 0.483 -0.488 0.632 RESID 117 (K): -0.743 0.423 1.341 -2.578 -1.688 1.555 RESID 118 (W): -2.082 0.463 1.796 -0.293 1.316 0.715 RESID 119 (A): -3.362 -0.549 0.538 0.880 0.262 -0.325 RESID 120 (V): -7.256 ----- ----- ----- ----- -0.293 RESID 121 (F): ----- 0.876 0.463 -0.696 -0.701 ----- RESID 122 (L): 1.281 -0.174 1.206 -0.541 -2.134 0.409 RESID 123 (L): 0.037 0.048 1.319 -0.279 -1.257 -0.294 RESID 124 (S): -1.741 0.455 0.987 -1.123 -0.514 -0.513 RESID 125 (L): -1.872 -0.543 -0.066 0.646 -2.118 -0.355 RESID 126 (K): -1.181 0.557 0.499 0.202 0.741 -0.136 RESID 127 (D): -0.036 0.036 2.257 0.537 -0.586 0.475 RESID 128 (A): 0.817 -0.605 1.443 0.341 -1.486 1.291 RESID 129 (L): -2.280 0.161 0.732 -1.838 -0.547 0.128 RESID 130 (E): 0.554 0.113 1.380 0.339 0.370 0.611 RESID 131 (I): -3.968 0.437 1.003 -0.557 -0.211 0.585 RESID 132 (G): 1.394 ----- 0.055 1.010 ----- -1.064 RESID 133 (K): 0.994 0.526 -2.028 -1.703 1.222 -0.765 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 124 Average Difference: 0.913 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 136 Average Difference: -0.075 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.609 ppm Count: 128 Average Difference: -1.094 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 126 Average Difference: -0.025 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 117 Average Difference: 0.153 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 124 Average Difference: -0.030 +/- 0.651 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.543 -4.752 RESID 2 (V): HA 4.446 4.446 4.486 -0.040 RESID 2 (V): C 174.276 174.276 174.331 -0.055 RESID 2 (V): CA 60.702 60.702 61.900 -1.198 RESID 2 (V): CB 35.163 35.163 33.143 2.020 RESID 2 (V): H 8.851 8.851 8.726 0.125 RESID 3 (N): N 117.814 117.814 122.387 -4.573 RESID 3 (N): HA 5.451 5.451 5.595 -0.144 RESID 3 (N): C 175.197 175.197 174.297 0.900 RESID 3 (N): CA 51.458 51.458 52.097 -0.639 RESID 3 (N): CB 41.180 41.180 42.027 -0.847 RESID 3 (N): H 8.262 8.262 8.556 -0.294 RESID 4 (I): N 121.231 121.231 121.075 0.156 RESID 4 (I): HA 3.962 3.962 4.391 -0.429 RESID 4 (I): C 175.278 175.278 174.620 0.658 RESID 4 (I): CA 61.011 61.011 60.721 0.290 RESID 4 (I): CB 40.337 40.337 40.834 -0.497 RESID 4 (I): H 8.533 8.533 9.139 -0.606 RESID 5 (N): N 125.228 125.228 126.995 -1.767 RESID 5 (N): HA 5.566 5.566 5.146 0.420 RESID 5 (N): C 174.061 174.061 173.872 0.189 RESID 5 (N): CA 52.660 52.660 52.605 0.055 RESID 5 (N): CB 41.661 41.661 39.897 1.764 RESID 5 (N): H 8.109 8.109 8.809 -0.700 RESID 6 (H): N 120.724 120.724 125.978 -5.254 RESID 6 (H): HA 5.285 5.285 4.978 0.307 RESID 6 (H): C 177.102 177.102 172.709 4.393 RESID 6 (H): CA 55.626 55.626 55.673 -0.047 RESID 6 (H): CB 38.564 38.564 33.338 5.226 RESID 6 (H): H 9.450 9.450 9.134 0.316 RESID 7 (R): N 124.674 124.674 123.742 0.932 RESID 7 (R): HA 4.839 4.839 5.493 -0.654 RESID 7 (R): C 174.633 174.633 173.840 0.793 RESID 7 (R): CA 56.600 56.600 54.285 2.315 RESID 7 (R): CB 33.582 33.582 33.889 -0.307 RESID 7 (R): H 8.973 8.973 7.647 1.326 RESID 8 (I): N 120.886 120.886 121.710 -0.824 RESID 8 (I): H 8.405 8.405 8.879 -0.474 RESID 10 (I): N 120.117 120.117 123.487 -3.370 RESID 10 (I): HA 3.683 3.683 4.411 -0.728 RESID 10 (I): C 177.081 177.081 175.168 1.913 RESID 10 (I): CA 59.803 59.803 60.336 -0.533 RESID 10 (I): CB 40.775 40.775 42.199 -1.424 RESID 10 (I): H 8.604 8.604 8.791 -0.187 RESID 11 (K): N 133.535 133.535 127.025 6.510 RESID 11 (K): HA 4.491 4.491 4.302 0.189 RESID 11 (K): C 174.943 174.943 174.945 -0.002 RESID 11 (K): CA 55.104 55.104 56.340 -1.236 RESID 11 (K): CB 29.081 29.081 30.581 -1.500 RESID 11 (K): H 10.550 10.550 8.928 1.622 RESID 12 (A): N 123.135 123.135 122.844 0.291 RESID 12 (A): HA 4.521 4.521 4.645 -0.124 RESID 12 (A): C 176.178 176.178 175.132 1.046 RESID 12 (A): CA 50.764 50.764 51.404 -0.640 RESID 12 (A): CB 22.027 22.027 22.174 -0.147 RESID 12 (A): H 7.933 7.933 8.135 -0.202 RESID 13 (S): N 116.710 116.710 114.532 2.178 RESID 13 (S): HA 4.588 4.588 4.783 -0.195 RESID 13 (S): C 174.197 174.197 174.415 -0.218 RESID 13 (S): CA 56.147 56.147 55.921 0.226 RESID 13 (S): CB 62.656 62.656 63.340 -0.685 RESID 13 (S): H 8.492 8.492 8.492 0.000 RESID 14 (P): HA 4.052 4.052 4.306 -0.254 RESID 14 (P): C 178.833 178.833 178.392 0.441 RESID 14 (P): CA 65.547 65.547 64.986 0.561 RESID 14 (P): CB 31.309 31.309 31.888 -0.579 RESID 15 (E): N 116.821 116.821 119.944 -3.123 RESID 15 (E): HA 4.268 4.268 4.458 -0.190 RESID 15 (E): C 180.574 180.574 178.925 1.649 RESID 15 (E): CA 59.665 59.665 59.577 0.089 RESID 15 (E): CB 28.604 28.604 29.031 -0.427 RESID 15 (E): H 8.821 8.821 8.526 0.295 RESID 16 (K): N 120.446 120.446 119.973 0.473 RESID 16 (K): HA 4.031 4.031 4.141 -0.110 RESID 16 (K): C 181.277 181.277 179.288 1.989 RESID 16 (K): CA 58.732 58.732 59.522 -0.790 RESID 16 (K): CB 31.917 31.917 32.614 -0.697 RESID 16 (K): H 7.634 7.634 7.950 -0.316 RESID 17 (I): N 120.100 120.100 119.896 0.204 RESID 17 (I): HA 3.430 3.430 3.674 -0.244 RESID 17 (I): C 177.873 177.873 177.794 0.079 RESID 17 (I): CA 65.049 65.049 64.970 0.079 RESID 17 (I): CB 37.569 37.569 38.031 -0.462 RESID 17 (I): H 7.797 7.797 7.899 -0.102 RESID 18 (Y): N 119.139 119.139 119.827 -0.688 RESID 18 (Y): HA 3.763 3.763 3.989 -0.226 RESID 18 (Y): C 181.847 181.847 178.471 3.376 RESID 18 (Y): CA 62.676 62.676 61.981 0.695 RESID 18 (Y): CB 39.206 39.206 38.438 0.768 RESID 18 (Y): H 9.072 9.072 8.048 1.024 RESID 19 (Q): N 120.579 120.579 118.928 1.651 RESID 19 (Q): HA 3.875 3.875 3.908 -0.033 RESID 19 (Q): C 178.871 178.871 178.060 0.811 RESID 19 (Q): CA 59.607 59.607 58.604 1.003 RESID 19 (Q): CB 28.182 28.182 28.921 -0.739 RESID 19 (Q): H 8.330 8.330 8.292 0.038 RESID 20 (A): N 121.903 121.903 120.331 1.572 RESID 20 (A): HA 4.126 4.126 4.215 -0.089 RESID 20 (A): C 177.058 177.058 178.437 -1.379 RESID 20 (A): CA 54.070 54.070 54.840 -0.770 RESID 20 (A): CB 17.938 17.938 18.765 -0.827 RESID 20 (A): H 7.451 7.451 7.841 -0.390 RESID 21 (L): N 112.471 112.471 113.494 -1.023 RESID 21 (L): HA 3.821 3.821 4.362 -0.541 RESID 21 (L): C 178.910 178.910 177.256 1.654 RESID 21 (L): CA 54.502 54.502 55.588 -1.086 RESID 21 (L): CB 44.211 44.211 42.233 1.978 RESID 21 (L): H 7.061 7.061 7.444 -0.383 RESID 22 (T): N 100.722 100.722 106.411 -5.689 RESID 22 (T): HA 4.558 4.558 4.401 0.157 RESID 22 (T): C 175.792 175.792 174.721 1.071 RESID 22 (T): CA 61.081 61.081 61.281 -0.200 RESID 22 (T): CB 71.747 71.747 70.081 1.666 RESID 22 (T): H 7.069 7.069 7.395 -0.326 RESID 23 (T): N 109.777 109.777 118.778 -9.001 RESID 23 (T): HA 4.893 4.893 4.521 0.372 RESID 23 (T): C 174.449 174.449 173.835 0.614 RESID 23 (T): CA 58.343 58.343 61.041 -2.698 RESID 23 (T): CB 72.836 72.836 71.748 1.088 RESID 23 (T): H 7.308 7.308 7.683 -0.375 RESID 24 (D): N 126.109 126.109 126.112 -0.003 RESID 24 (D): HA 4.236 4.236 4.176 0.060 RESID 24 (D): C 179.062 179.062 177.572 1.490 RESID 24 (D): CA 58.272 58.272 58.044 0.228 RESID 24 (D): CB 39.782 39.782 40.177 -0.395 RESID 24 (D): H 9.248 9.248 8.893 0.355 RESID 25 (D): N 114.688 114.688 117.711 -3.023 RESID 25 (D): HA 4.270 4.270 4.410 -0.140 RESID 25 (D): C 179.453 179.453 178.432 1.021 RESID 25 (D): CA 57.105 57.105 56.978 0.127 RESID 25 (D): CB 40.404 40.404 40.016 0.388 RESID 25 (D): H 8.640 8.640 8.613 0.027 RESID 26 (G): N 108.020 108.020 107.458 0.562 RESID 26 (G): C 176.629 176.629 176.250 0.379 RESID 26 (G): CA 47.412 47.412 46.334 1.078 RESID 26 (G): H 7.756 7.756 8.133 -0.377 RESID 27 (L): N 124.486 124.486 123.069 1.417 RESID 27 (L): HA 4.548 4.548 3.660 0.888 RESID 27 (L): C 180.999 180.999 179.207 1.792 RESID 27 (L): CA 58.155 58.155 57.254 0.901 RESID 27 (L): CB 44.308 44.308 41.559 2.749 RESID 27 (L): H 8.401 8.401 8.187 0.214 RESID 28 (K): N 118.482 118.482 117.480 1.002 RESID 28 (K): HA 4.265 4.265 4.214 0.051 RESID 28 (K): C 179.269 179.269 177.906 1.363 RESID 28 (K): CA 56.947 56.947 58.711 -1.764 RESID 28 (K): CB 33.645 33.645 32.155 1.490 RESID 28 (K): H 7.864 7.864 7.900 -0.036 RESID 29 (K): N 113.309 113.309 116.206 -2.897 RESID 29 (K): HA 4.195 4.195 4.203 -0.008 RESID 29 (K): C 178.869 178.869 177.238 1.631 RESID 29 (K): CA 57.826 57.826 58.524 -0.698 RESID 29 (K): CB 32.849 32.849 33.140 -0.291 RESID 29 (K): H 7.666 7.666 7.674 -0.008 RESID 30 (W): N 108.469 108.469 113.832 -5.363 RESID 30 (W): HA 5.260 5.260 4.992 0.268 RESID 30 (W): C 176.975 176.975 175.155 1.820 RESID 30 (W): CA 55.592 55.592 55.907 -0.315 RESID 30 (W): CB 31.448 31.448 29.115 2.333 RESID 30 (W): H 7.427 7.427 7.735 -0.308 RESID 31 (W): N 124.489 124.489 121.201 3.288 RESID 31 (W): HA 5.231 5.231 4.273 0.958 RESID 31 (W): C 175.907 175.907 175.684 0.223 RESID 31 (W): CA 56.687 56.687 58.453 -1.766 RESID 31 (W): CB 28.988 28.988 30.455 -1.467 RESID 31 (W): H 7.525 7.525 7.667 -0.142 RESID 32 (T): N 107.670 107.670 109.200 -1.530 RESID 32 (T): HA 5.064 5.064 4.662 0.402 RESID 32 (T): C 171.071 171.071 174.488 -3.417 RESID 32 (T): CA 57.486 57.486 60.703 -3.217 RESID 32 (T): CB 67.302 67.302 72.165 -4.863 RESID 32 (T): H 6.582 6.582 8.081 -1.499 RESID 33 (N): N 118.705 118.705 116.318 2.387 RESID 33 (N): HA 4.715 4.715 4.792 -0.077 RESID 33 (N): C 176.424 176.424 174.370 2.054 RESID 33 (N): CA 54.187 54.187 53.976 0.211 RESID 33 (N): CB 37.878 37.878 38.758 -0.880 RESID 33 (N): H 8.281 8.281 8.701 -0.420 RESID 34 (D): N 121.174 121.174 119.632 1.542 RESID 34 (D): HA 4.730 4.730 4.748 -0.018 RESID 34 (D): C 174.163 174.163 173.671 0.492 RESID 34 (D): CA 52.699 52.699 53.518 -0.819 RESID 34 (D): CB 40.440 40.440 41.707 -1.267 RESID 34 (D): H 6.751 6.751 7.671 -0.920 RESID 35 (I): N 120.932 120.932 122.925 -1.993 RESID 35 (I): HA 4.563 4.563 4.698 -0.135 RESID 35 (I): C 175.512 175.512 174.788 0.724 RESID 35 (I): CA 60.429 60.429 59.589 0.840 RESID 35 (I): CB 42.109 42.109 40.965 1.144 RESID 35 (I): H 6.805 6.805 8.160 -1.355 RESID 36 (S): N 117.993 117.993 121.016 -3.023 RESID 36 (S): HA 4.600 4.600 4.827 -0.227 RESID 36 (S): C 174.509 174.509 173.473 1.036 RESID 36 (S): CA 56.936 56.936 56.466 0.470 RESID 36 (S): CB 65.556 65.556 64.559 0.997 RESID 36 (S): H 7.508 7.508 8.462 -0.954 RESID 37 (G): N 112.153 112.153 114.276 -2.123 RESID 37 (G): C 175.786 175.786 172.395 3.391 RESID 37 (G): CA 44.868 44.868 45.487 -0.619 RESID 37 (G): H 8.914 8.914 8.911 0.003 RESID 38 (A): N 125.303 125.303 123.076 2.227 RESID 38 (A): HA 3.649 3.649 3.926 -0.277 RESID 38 (A): C 179.569 179.569 176.272 3.297 RESID 38 (A): CA 54.299 54.299 52.462 1.837 RESID 38 (A): CB 17.266 17.266 17.155 0.111 RESID 38 (A): H 10.037 10.037 8.254 1.783 RESID 39 (G): N 110.076 110.076 106.855 3.221 RESID 39 (G): C 175.023 175.023 174.438 0.585 RESID 39 (G): CA 45.930 45.930 43.888 2.042 RESID 39 (G): H 6.982 6.982 7.772 -0.790 RESID 40 (V): N 114.196 114.196 117.492 -3.296 RESID 40 (V): HA 4.284 4.284 4.305 -0.021 RESID 40 (V): C 177.795 177.795 176.360 1.435 RESID 40 (V): CA 61.133 61.133 61.521 -0.388 RESID 40 (V): CB 32.878 32.878 33.178 -0.300 RESID 40 (V): H 7.857 7.857 7.820 0.037 RESID 41 (V): N 120.950 120.950 121.387 -0.437 RESID 41 (V): HA 3.568 3.568 3.559 0.009 RESID 41 (V): C 177.788 177.788 176.811 0.977 RESID 41 (V): CA 66.196 66.196 64.687 1.509 RESID 41 (V): CB 31.188 31.188 31.201 -0.013 RESID 41 (V): H 8.469 8.469 8.454 0.015 RESID 42 (G): N 116.155 116.155 115.596 0.559 RESID 42 (G): C 176.032 176.032 174.127 1.905 RESID 42 (G): CA 44.392 44.392 44.631 -0.239 RESID 42 (G): H 9.266 9.266 8.906 0.360 RESID 43 (S): N 118.352 118.352 117.348 1.004 RESID 43 (S): HA 4.385 4.385 4.422 -0.037 RESID 43 (S): C 173.302 173.302 173.914 -0.612 RESID 43 (S): CA 59.910 59.910 58.500 1.410 RESID 43 (S): CB 63.931 63.931 64.407 -0.476 RESID 43 (S): H 8.408 8.408 8.227 0.181 RESID 44 (T): N 118.418 118.418 121.588 -3.170 RESID 44 (T): HA 4.815 4.815 4.651 0.164 RESID 44 (T): C 173.450 173.450 173.875 -0.425 RESID 44 (T): CA 62.444 62.444 61.373 1.071 RESID 44 (T): CB 69.663 69.663 70.633 -0.970 RESID 44 (T): H 8.386 8.386 8.105 0.281 RESID 45 (I): N 127.861 127.861 127.688 0.173 RESID 45 (I): HA 3.838 3.838 4.137 -0.299 RESID 45 (I): C 176.164 176.164 174.209 1.955 RESID 45 (I): CA 60.423 60.423 60.420 0.003 RESID 45 (I): CB 37.533 37.533 38.571 -1.038 RESID 45 (I): H 9.423 9.423 8.867 0.556 RESID 46 (K): N 125.403 125.403 127.564 -2.161 RESID 46 (K): HA 4.523 4.523 5.029 -0.506 RESID 46 (K): C 176.574 176.574 174.998 1.576 RESID 46 (K): CA 55.626 55.626 54.394 1.232 RESID 46 (K): CB 31.949 31.949 35.341 -3.392 RESID 46 (K): H 8.388 8.388 8.474 -0.086 RESID 47 (F): N 124.081 124.081 124.670 -0.589 RESID 47 (F): HA 4.401 4.401 4.696 -0.295 RESID 47 (F): C 177.107 177.107 174.940 2.167 RESID 47 (F): CA 57.154 57.154 57.031 0.123 RESID 47 (F): CB 39.637 39.637 42.113 -2.476 RESID 47 (F): H 8.026 8.026 8.714 -0.688 RESID 48 (R): N 121.376 121.376 121.404 -0.028 RESID 48 (R): HA 4.560 4.560 4.382 0.178 RESID 48 (R): C 175.042 175.042 175.125 -0.083 RESID 48 (R): CA 52.582 52.582 56.808 -4.226 RESID 48 (R): CB 32.558 32.558 31.087 1.472 RESID 48 (R): H 8.521 8.521 8.523 -0.002 RESID 49 (F): N 121.884 121.884 124.879 -2.995 RESID 49 (F): HA 3.799 3.799 4.760 -0.961 RESID 49 (F): C 175.580 175.580 174.282 1.298 RESID 49 (F): CA 55.306 55.306 56.852 -1.546 RESID 49 (F): CB 37.110 37.110 41.829 -4.719 RESID 49 (F): H 8.649 8.649 8.350 0.299 RESID 50 (N): N 121.994 121.994 121.617 0.377 RESID 50 (N): HA 4.412 4.412 4.437 -0.025 RESID 50 (N): C 177.277 177.277 175.553 1.724 RESID 50 (N): CA 54.317 54.317 54.678 -0.361 RESID 50 (N): CB 37.124 37.124 38.188 -1.064 RESID 50 (N): H 9.296 9.296 7.778 1.518 RESID 51 (G): N 103.211 103.211 108.046 -4.835 RESID 51 (G): C 175.077 175.077 174.821 0.256 RESID 51 (G): CA 45.628 45.628 45.119 0.509 RESID 51 (G): H 8.532 8.532 7.637 0.895 RESID 52 (G): N 106.323 106.323 109.389 -3.066 RESID 52 (G): C 173.770 173.770 174.828 -1.058 RESID 52 (G): CA 43.487 43.487 44.580 -1.093 RESID 52 (G): H 7.215 7.215 8.369 -1.154 RESID 53 (G): N 109.867 109.867 109.863 0.004 RESID 53 (G): C 169.984 169.984 173.544 -3.560 RESID 53 (G): CA 45.504 45.504 43.423 2.081 RESID 53 (G): H 8.412 8.412 8.555 -0.143 RESID 54 (P): HA 5.363 5.363 4.296 1.067 RESID 54 (P): C 175.960 175.960 175.336 0.624 RESID 54 (P): CA 62.635 62.635 62.330 0.305 RESID 54 (P): CB 33.340 33.340 32.795 0.545 RESID 55 (D): N 118.374 118.374 120.682 -2.308 RESID 55 (D): HA 5.778 5.778 5.568 0.210 RESID 55 (D): C 176.144 176.144 174.524 1.620 RESID 55 (D): CA 51.576 51.576 52.695 -1.119 RESID 55 (D): CB 41.471 41.471 44.758 -3.287 RESID 55 (D): H 6.732 6.732 7.982 -1.250 RESID 56 (F): N 116.916 116.916 120.180 -3.264 RESID 56 (F): HA 5.083 5.083 5.038 0.045 RESID 56 (F): C 175.088 175.088 174.684 0.404 RESID 56 (F): CA 57.362 57.362 56.572 0.790 RESID 56 (F): CB 43.296 43.296 42.587 0.709 RESID 56 (F): H 9.140 9.140 8.971 0.169 RESID 57 (K): N 123.219 123.219 124.654 -1.435 RESID 57 (K): HA 5.238 5.238 4.641 0.597 RESID 57 (K): C 177.979 177.979 175.699 2.280 RESID 57 (K): CA 54.310 54.310 55.455 -1.145 RESID 57 (K): CB 33.930 33.930 34.490 -0.560 RESID 57 (K): H 9.574 9.574 9.073 0.501 RESID 58 (V): N 127.037 127.037 128.271 -1.234 RESID 58 (V): HA 4.667 4.667 4.597 0.070 RESID 58 (V): C 178.738 178.738 176.347 2.391 RESID 58 (V): CA 63.756 63.756 62.895 0.861 RESID 58 (V): CB 31.733 31.733 31.649 0.084 RESID 58 (V): H 9.196 9.196 8.817 0.379 RESID 59 (T): N 120.775 120.775 120.185 0.590 RESID 59 (T): HA 4.716 4.716 4.474 0.242 RESID 59 (T): C 177.001 177.001 174.642 2.359 RESID 59 (T): CA 62.615 62.615 62.069 0.546 RESID 59 (T): CB 69.528 69.528 69.767 -0.239 RESID 59 (T): H 9.470 9.470 9.204 0.266 RESID 60 (K): N 123.315 123.315 121.670 1.645 RESID 60 (K): HA 4.432 4.432 4.560 -0.128 RESID 60 (K): C 174.225 174.225 174.022 0.203 RESID 60 (K): CA 57.919 57.919 56.603 1.315 RESID 60 (K): CB 35.331 35.331 36.106 -0.775 RESID 60 (K): H 7.819 7.819 7.649 0.170 RESID 61 (L): N 125.573 125.573 127.225 -1.652 RESID 61 (L): HA 5.215 5.215 5.175 0.040 RESID 61 (L): C 177.508 177.508 175.897 1.611 RESID 61 (L): CA 54.354 54.354 53.631 0.723 RESID 61 (L): CB 44.769 44.769 44.489 0.280 RESID 61 (L): H 8.354 8.354 8.608 -0.254 RESID 62 (I): N 124.326 124.326 124.639 -0.313 RESID 62 (I): HA 4.771 4.771 4.622 0.149 RESID 62 (I): C 175.200 175.200 174.162 1.038 RESID 62 (I): CA 57.956 57.956 56.942 1.014 RESID 62 (I): CB 38.287 38.287 39.771 -1.484 RESID 62 (I): H 9.340 9.340 9.047 0.293 RESID 63 (P): HA 3.288 3.288 3.884 -0.596 RESID 63 (P): CB 31.868 31.868 31.261 0.607 RESID 64 (N): N 113.559 113.559 115.850 -2.291 RESID 64 (N): HA 3.455 3.455 3.929 -0.474 RESID 64 (N): C 174.053 174.053 174.305 -0.252 RESID 64 (N): CA 55.372 55.372 54.372 1.000 RESID 64 (N): CB 36.870 36.870 36.605 0.265 RESID 64 (N): H 4.547 4.547 7.042 -2.495 RESID 65 (K): N 116.786 116.786 116.017 0.769 RESID 65 (K): HA 4.813 4.813 4.543 0.270 RESID 65 (K): C 176.349 176.349 175.142 1.207 RESID 65 (K): CA 59.028 59.028 57.491 1.537 RESID 65 (K): CB 36.436 36.436 35.855 0.582 RESID 65 (K): H 8.222 8.222 8.094 0.128 RESID 66 (T): N 114.184 114.184 116.756 -2.572 RESID 66 (T): HA 5.462 5.462 5.436 0.026 RESID 66 (T): C 173.770 173.770 172.857 0.913 RESID 66 (T): CA 62.725 62.725 61.641 1.084 RESID 66 (T): CB 73.439 73.439 72.176 1.263 RESID 66 (T): H 8.667 8.667 7.900 0.767 RESID 67 (V): N 127.075 127.075 127.034 0.041 RESID 67 (V): HA 4.706 4.706 4.827 -0.121 RESID 67 (V): C 176.093 176.093 174.110 1.983 RESID 67 (V): CA 61.958 61.958 60.666 1.292 RESID 67 (V): CB 36.177 36.177 35.352 0.825 RESID 67 (V): H 8.777 8.777 8.819 -0.042 RESID 68 (C): N 122.749 122.749 127.234 -4.485 RESID 68 (C): HA 5.483 5.483 5.343 0.140 RESID 68 (C): C 174.607 174.607 173.520 1.087 RESID 68 (C): CA 57.137 57.137 56.759 0.378 RESID 68 (C): CB 30.674 30.674 29.900 0.774 RESID 68 (C): H 8.987 8.987 8.792 0.195 RESID 69 (W): N 123.217 123.217 127.946 -4.729 RESID 69 (W): HA 6.312 6.312 5.762 0.550 RESID 69 (W): C 178.064 178.064 175.520 2.544 RESID 69 (W): CA 52.798 52.798 53.950 -1.152 RESID 69 (W): CB 36.140 36.140 32.089 4.051 RESID 69 (W): H 9.612 9.612 9.402 0.210 RESID 70 (Q): N 122.556 122.556 120.944 1.612 RESID 70 (Q): HA 5.284 5.284 5.028 0.256 RESID 70 (Q): C 176.295 176.295 174.883 1.412 RESID 70 (Q): CA 54.886 54.886 54.286 0.600 RESID 70 (Q): CB 33.277 33.277 32.925 0.352 RESID 70 (Q): H 10.132 10.132 9.210 0.922 RESID 71 (H): N 128.443 128.443 127.656 0.787 RESID 71 (H): HA 3.986 3.986 4.377 -0.391 RESID 71 (H): C 175.251 175.251 173.902 1.349 RESID 71 (H): CA 60.992 60.992 58.064 2.928 RESID 71 (H): CB 31.226 31.226 31.110 0.116 RESID 71 (H): H 8.947 8.947 8.789 0.158 RESID 72 (A): N 131.788 131.788 127.228 4.560 RESID 72 (A): HA 4.707 4.707 4.597 0.110 RESID 72 (A): C 176.274 176.274 174.569 1.705 RESID 72 (A): CA 50.501 50.501 51.401 -0.900 RESID 72 (A): CB 21.372 21.372 22.277 -0.905 RESID 72 (A): H 7.954 7.954 7.917 0.037 RESID 73 (G): N 107.065 107.065 108.081 -1.016 RESID 73 (G): C 175.476 175.476 172.939 2.537 RESID 73 (G): CA 44.907 44.907 45.281 -0.374 RESID 73 (G): H 8.037 8.037 7.972 0.065 RESID 74 (N): N 117.053 117.053 118.711 -1.658 RESID 74 (N): HA 5.258 5.258 4.834 0.424 RESID 74 (N): C 175.858 175.858 175.411 0.447 RESID 74 (N): CA 52.628 52.628 53.092 -0.464 RESID 74 (N): CB 39.618 39.618 39.047 0.571 RESID 74 (N): H 8.214 8.214 8.646 -0.432 RESID 75 (M): N 118.795 118.795 120.781 -1.986 RESID 75 (M): HA 4.972 4.972 4.470 0.502 RESID 75 (M): C 176.426 176.426 174.185 2.241 RESID 75 (M): CA 52.203 52.203 54.172 -1.969 RESID 75 (M): CB 35.318 35.318 32.422 2.896 RESID 75 (M): H 8.685 8.685 7.651 1.034 RESID 76 (P): HA 4.918 4.918 4.196 0.722 RESID 76 (P): C 179.193 179.193 177.155 2.038 RESID 76 (P): CA 62.896 62.896 62.925 -0.029 RESID 76 (P): CB 32.869 32.869 31.868 1.001 RESID 77 (E): N 124.888 124.888 122.577 2.311 RESID 77 (E): HA 3.802 3.802 3.899 -0.097 RESID 77 (E): C 181.035 181.035 178.701 2.334 RESID 77 (E): CA 60.350 60.350 59.901 0.449 RESID 77 (E): CB 29.167 29.167 29.402 -0.235 RESID 77 (E): H 9.141 9.141 8.755 0.386 RESID 78 (S): N 111.049 111.049 112.888 -1.839 RESID 78 (S): HA 4.335 4.335 4.284 0.051 RESID 78 (S): C 174.864 174.864 175.375 -0.511 RESID 78 (S): CA 60.184 60.184 60.583 -0.399 RESID 78 (S): CB 63.543 63.543 62.804 0.739 RESID 78 (S): H 8.349 8.349 8.196 0.153 RESID 79 (W): N 115.554 115.554 120.179 -4.625 RESID 79 (W): HA 4.315 4.315 4.713 -0.398 RESID 79 (W): C 178.135 178.135 177.864 0.271 RESID 79 (W): CA 54.664 54.664 56.444 -1.780 RESID 79 (W): CB 26.956 26.956 29.627 -2.671 RESID 79 (W): H 7.492 7.492 7.538 -0.046 RESID 80 (M): N 123.060 123.060 119.415 3.645 RESID 80 (M): HA 4.677 4.677 4.808 -0.131 RESID 80 (M): C 179.026 179.026 179.052 -0.026 RESID 80 (M): CA 58.410 58.410 58.968 -0.557 RESID 80 (M): CB 32.136 32.136 33.275 -1.139 RESID 80 (M): H 7.570 7.570 8.200 -0.630 RESID 81 (G): N 112.489 112.489 107.997 4.492 RESID 81 (G): C 176.316 176.316 173.823 2.493 RESID 81 (G): CA 45.856 45.856 44.730 1.126 RESID 81 (G): H 9.025 9.025 8.010 1.015 RESID 82 (T): N 110.515 110.515 111.824 -1.309 RESID 82 (T): HA 4.925 4.925 4.522 0.403 RESID 82 (T): C 175.233 175.233 173.114 2.119 RESID 82 (T): CA 61.666 61.666 59.986 1.680 RESID 82 (T): CB 72.105 72.105 71.545 0.560 RESID 82 (T): H 8.201 8.201 7.776 0.425 RESID 83 (E): N 117.578 117.578 120.789 -3.211 RESID 83 (E): HA 5.304 5.304 5.225 0.079 RESID 83 (E): C 175.305 175.305 174.618 0.687 RESID 83 (E): CA 54.829 54.829 54.980 -0.151 RESID 83 (E): CB 33.779 33.779 34.278 -0.499 RESID 83 (E): H 8.098 8.098 8.446 -0.348 RESID 84 (I): N 122.729 122.729 120.928 1.801 RESID 84 (I): HA 4.844 4.844 4.595 0.249 RESID 84 (I): C 175.731 175.731 174.171 1.560 RESID 84 (I): CA 59.132 59.132 59.745 -0.612 RESID 84 (I): CB 41.465 41.465 41.545 -0.080 RESID 84 (I): H 9.191 9.191 8.966 0.225 RESID 85 (S): N 119.684 119.684 120.189 -0.505 RESID 85 (S): HA 5.269 5.269 4.903 0.366 RESID 85 (S): C 173.140 173.140 173.016 0.124 RESID 85 (S): CA 55.616 55.616 55.859 -0.243 RESID 85 (S): CB 66.396 66.396 64.874 1.522 RESID 85 (S): H 8.264 8.264 8.443 -0.179 RESID 86 (F): N 120.734 120.734 125.463 -4.729 RESID 86 (F): HA 4.808 4.808 5.113 -0.305 RESID 86 (F): C 175.882 175.882 174.600 1.282 RESID 86 (F): CA 56.145 56.145 56.312 -0.167 RESID 86 (F): CB 41.089 41.089 39.765 1.324 RESID 86 (F): H 9.202 9.202 9.187 0.015 RESID 87 (Q): N 120.452 120.452 124.463 -4.011 RESID 87 (Q): HA 5.421 5.421 5.120 0.301 RESID 87 (Q): C 176.561 176.561 174.724 1.837 RESID 87 (Q): CA 53.950 53.950 54.115 -0.165 RESID 87 (Q): CB 30.701 30.701 30.501 0.200 RESID 87 (Q): H 8.663 8.663 8.837 -0.174 RESID 88 (L): N 126.610 126.610 129.275 -2.665 RESID 88 (L): HA 5.450 5.450 5.166 0.284 RESID 88 (L): C 178.015 178.015 176.735 1.280 RESID 88 (L): CA 54.286 54.286 54.018 0.268 RESID 88 (L): CB 41.965 41.965 42.993 -1.028 RESID 88 (L): H 9.315 9.315 8.802 0.513 RESID 89 (E): N 123.568 123.568 124.932 -1.364 RESID 89 (E): HA 4.792 4.792 4.699 0.093 RESID 89 (E): C 176.006 176.006 175.475 0.531 RESID 89 (E): CA 55.458 55.458 54.447 1.011 RESID 89 (E): CB 32.625 32.625 32.938 -0.313 RESID 89 (E): H 8.862 8.862 9.108 -0.246 RESID 90 (T): N 124.266 124.266 123.131 1.135 RESID 90 (T): HA 4.828 4.828 4.040 0.788 RESID 90 (T): C 175.572 175.572 174.056 1.516 RESID 90 (T): CA 63.397 63.397 63.900 -0.503 RESID 90 (T): CB 69.628 69.628 69.244 0.384 RESID 90 (T): H 9.120 9.120 8.587 0.533 RESID 91 (V): N 125.506 125.506 126.049 -0.543 RESID 91 (V): HA 4.497 4.497 4.121 0.376 RESID 91 (V): C 176.665 176.665 175.618 1.047 RESID 91 (V): CA 61.191 61.191 59.963 1.228 RESID 91 (V): CB 33.502 33.502 33.845 -0.343 RESID 91 (V): H 8.729 8.729 8.170 0.559 RESID 92 (E): C 177.778 177.778 176.851 0.927 RESID 93 (N): N 115.899 115.899 115.021 0.878 RESID 93 (N): C 174.644 174.644 175.200 -0.556 RESID 93 (N): H 8.372 8.372 8.266 0.106 RESID 94 (Q): N 114.412 114.412 116.831 -2.419 RESID 94 (Q): HA 4.618 4.618 4.536 0.082 RESID 94 (Q): C 173.810 173.810 173.970 -0.160 RESID 94 (Q): CA 54.663 54.663 54.589 0.074 RESID 94 (Q): CB 29.779 29.779 32.662 -2.883 RESID 94 (Q): H 7.505 7.505 7.644 -0.139 RESID 95 (T): N 117.223 117.223 116.606 0.617 RESID 95 (T): HA 4.889 4.889 4.846 0.043 RESID 95 (T): C 175.599 175.599 173.427 2.172 RESID 95 (T): CA 61.633 61.633 61.726 -0.093 RESID 95 (T): CB 70.071 70.071 70.839 -0.768 RESID 95 (T): H 8.975 8.975 8.615 0.360 RESID 96 (F): N 125.360 125.360 125.727 -0.367 RESID 96 (F): HA 4.732 4.732 5.014 -0.282 RESID 96 (F): C 176.859 176.859 175.150 1.709 RESID 96 (F): CA 58.180 58.180 54.504 3.676 RESID 96 (F): CB 40.094 40.094 40.249 -0.155 RESID 96 (F): H 9.499 9.499 9.284 0.215 RESID 97 (V): N 122.027 122.027 124.248 -2.221 RESID 97 (V): HA 4.517 4.517 4.366 0.151 RESID 97 (V): C 175.876 175.876 175.225 0.651 RESID 97 (V): CA 61.363 61.363 61.680 -0.317 RESID 97 (V): CB 32.379 32.379 32.785 -0.406 RESID 97 (V): H 9.394 9.394 9.143 0.251 RESID 98 (R): N 126.680 126.680 127.520 -0.840 RESID 98 (R): HA 4.191 4.191 4.859 -0.668 RESID 98 (R): C 176.185 176.185 174.778 1.407 RESID 98 (R): CA 54.801 54.801 54.893 -0.092 RESID 98 (R): CB 29.500 29.500 31.329 -1.829 RESID 98 (R): H 9.245 9.245 9.132 0.113 RESID 99 (F): N 131.125 131.125 128.644 2.481 RESID 99 (F): HA 4.872 4.872 5.184 -0.312 RESID 99 (F): C 174.793 174.793 173.987 0.806 RESID 99 (F): CA 55.727 55.727 55.998 -0.271 RESID 99 (F): CB 42.571 42.571 41.576 0.995 RESID 99 (F): H 8.723 8.723 9.221 -0.498 RESID 100 (T): N 124.512 124.512 126.657 -2.145 RESID 100 (T): HA 5.062 5.062 5.143 -0.081 RESID 100 (T): C 173.105 173.105 172.243 0.862 RESID 100 (T): CA 59.971 59.971 60.980 -1.009 RESID 100 (T): CB 71.127 71.127 70.557 0.570 RESID 100 (T): H 8.020 8.020 8.137 -0.117 RESID 101 (H): N 127.719 127.719 127.323 0.396 RESID 101 (H): HA 5.043 5.043 5.423 -0.380 RESID 101 (H): C 176.440 176.440 173.539 2.901 RESID 101 (H): CA 52.905 52.905 54.545 -1.640 RESID 101 (H): CB 32.335 32.335 33.002 -0.667 RESID 101 (H): H 8.714 8.714 8.692 0.022 RESID 102 (S): N 121.048 121.048 122.714 -1.666 RESID 102 (S): HA 5.023 5.023 4.960 0.063 RESID 102 (S): C 175.564 175.564 173.753 1.811 RESID 102 (S): CA 57.264 57.264 56.986 0.278 RESID 102 (S): CB 66.564 66.564 65.416 1.148 RESID 102 (S): H 9.804 9.804 7.725 2.079 RESID 103 (N): N 110.931 110.931 114.808 -3.877 RESID 103 (N): HA 4.392 4.392 4.437 -0.045 RESID 103 (N): C 176.631 176.631 173.998 2.633 RESID 103 (N): CA 54.386 54.386 54.363 0.023 RESID 103 (N): CB 36.533 36.533 36.442 0.091 RESID 103 (N): H 8.304 8.304 8.574 -0.270 RESID 104 (W): N 119.944 119.944 120.104 -0.160 RESID 104 (W): HA 4.282 4.282 4.830 -0.548 RESID 104 (W): C 179.325 179.325 176.679 2.646 RESID 104 (W): CA 58.316 58.316 57.316 1.000 RESID 104 (W): CB 27.723 27.723 30.081 -2.358 RESID 104 (W): H 8.669 8.669 8.812 -0.143 RESID 105 (H): N 121.315 121.315 123.602 -2.287 RESID 105 (H): HA 4.466 4.466 4.406 0.060 RESID 105 (H): C 176.866 176.866 174.365 2.501 RESID 105 (H): CA 59.426 59.426 58.306 1.120 RESID 105 (H): CB 31.018 31.018 30.977 0.041 RESID 105 (H): H 8.919 8.919 9.161 -0.242 RESID 106 (E): N 112.392 112.392 115.912 -3.520 RESID 106 (E): HA 4.529 4.529 4.531 -0.002 RESID 106 (E): C 175.482 175.482 175.505 -0.023 RESID 106 (E): CA 54.346 54.346 54.332 0.014 RESID 106 (E): CB 32.316 32.316 31.853 0.463 RESID 106 (E): H 7.800 7.800 8.089 -0.289 RESID 107 (T): N 117.872 117.872 113.942 3.930 RESID 107 (T): HA 4.261 4.261 4.209 0.052 RESID 107 (T): C 175.517 175.517 174.525 0.992 RESID 107 (T): CA 63.456 63.456 61.941 1.514 RESID 107 (T): CB 68.072 68.072 67.694 0.378 RESID 107 (T): H 8.668 8.668 8.432 0.236 RESID 108 (T): N 116.177 116.177 117.399 -1.222 RESID 108 (T): HA 4.720 4.720 4.469 0.251 RESID 108 (T): C 176.376 176.376 175.379 0.997 RESID 108 (T): CA 59.356 59.356 59.944 -0.588 RESID 108 (T): CB 73.275 73.275 70.825 2.450 RESID 108 (T): H 6.802 6.802 7.914 -1.112 RESID 109 (D): C 179.100 179.100 177.585 1.515 RESID 109 (D): CA 57.460 57.460 56.621 0.839 RESID 109 (D): CB 40.168 40.168 40.304 -0.137 RESID 110 (F): N 119.151 119.151 120.964 -1.813 RESID 110 (F): HA 4.551 4.551 3.909 0.642 RESID 110 (F): C 179.054 179.054 176.976 2.078 RESID 110 (F): CA 60.711 60.711 60.744 -0.033 RESID 110 (F): CB 38.427 38.427 38.855 -0.429 RESID 110 (F): H 8.463 8.463 7.490 0.973 RESID 111 (M): N 122.801 122.801 118.676 4.125 RESID 111 (M): HA 3.061 3.061 3.315 -0.254 RESID 111 (M): C 178.661 178.661 177.238 1.423 RESID 111 (M): CA 59.888 59.888 57.720 2.168 RESID 111 (M): CB 31.587 31.587 30.968 0.619 RESID 111 (M): H 8.261 8.261 7.849 0.412 RESID 112 (A): N 121.236 121.236 120.969 0.267 RESID 112 (A): HA 3.837 3.837 3.642 0.195 RESID 112 (A): C 179.201 179.201 179.229 -0.028 RESID 112 (A): CA 54.789 54.789 54.729 0.060 RESID 112 (A): CB 18.163 18.163 17.640 0.523 RESID 112 (A): H 7.744 7.744 7.434 0.310 RESID 113 (H): N 116.411 116.411 117.691 -1.280 RESID 113 (H): HA 4.333 4.333 3.980 0.353 RESID 113 (H): C 178.145 178.145 177.376 0.769 RESID 113 (H): CA 60.201 60.201 58.586 1.615 RESID 113 (H): CB 29.841 29.841 29.620 0.221 RESID 113 (H): H 8.275 8.275 7.785 0.490 RESID 114 (C): N 114.740 114.740 116.874 -2.134 RESID 114 (C): HA 3.961 3.961 3.459 0.502 RESID 114 (C): C 177.431 177.431 175.672 1.759 RESID 114 (C): CA 63.491 63.491 63.063 0.428 RESID 114 (C): CB 26.608 26.608 25.843 0.765 RESID 114 (C): H 8.456 8.456 7.779 0.677 RESID 115 (N): N 120.985 120.985 117.831 3.154 RESID 115 (N): HA 4.709 4.709 3.859 0.850 RESID 115 (N): C 179.521 179.521 176.941 2.580 RESID 115 (N): CA 58.086 58.086 55.965 2.122 RESID 115 (N): CB 38.919 38.919 38.201 0.718 RESID 115 (N): H 8.983 8.983 7.641 1.342 RESID 116 (T): N 119.651 119.651 117.032 2.619 RESID 116 (T): HA 4.227 4.227 3.645 0.582 RESID 116 (T): C 177.405 177.405 176.280 1.125 RESID 116 (T): CA 67.150 67.150 66.844 0.306 RESID 116 (T): CB 68.365 68.365 68.563 -0.198 RESID 116 (T): H 8.704 8.704 7.867 0.837 RESID 117 (K): N 121.343 121.343 121.362 -0.019 RESID 117 (K): HA 4.280 4.280 3.402 0.878 RESID 117 (K): C 180.250 180.250 178.584 1.666 RESID 117 (K): CA 57.102 57.102 59.038 -1.936 RESID 117 (K): CB 30.486 30.486 31.666 -1.180 RESID 117 (K): H 9.148 9.148 7.459 1.689 RESID 118 (W): N 117.603 117.603 119.789 -2.186 RESID 118 (W): HA 4.880 4.880 4.137 0.743 RESID 118 (W): C 180.118 180.118 178.338 1.780 RESID 118 (W): CA 59.768 59.768 58.421 1.347 RESID 118 (W): CB 30.516 30.516 28.020 2.496 RESID 118 (W): H 9.212 9.212 7.896 1.316 RESID 119 (A): N 117.358 117.358 121.466 -4.108 RESID 119 (A): HA 3.423 3.423 3.814 -0.391 RESID 119 (A): C 179.726 179.726 179.341 0.385 RESID 119 (A): CA 55.525 55.525 55.126 0.399 RESID 119 (A): CB 18.390 18.390 18.013 0.377 RESID 119 (A): H 7.132 7.132 7.768 -0.636 RESID 120 (V): N 112.004 112.004 118.798 -6.794 RESID 120 (V): H 7.188 7.188 7.675 -0.487 RESID 121 (F): HA 5.065 5.065 4.415 0.650 RESID 121 (F): C 178.810 178.810 178.764 0.046 RESID 121 (F): CA 61.666 61.666 59.436 2.230 RESID 121 (F): CB 37.803 37.803 37.804 -0.001 RESID 122 (L): N 121.854 121.854 119.890 1.964 RESID 122 (L): HA 4.001 4.001 3.852 0.149 RESID 122 (L): C 180.149 180.149 178.880 1.269 RESID 122 (L): CA 57.579 57.579 58.122 -0.543 RESID 122 (L): CB 39.674 39.674 41.734 -2.060 RESID 122 (L): H 8.598 8.598 8.343 0.255 RESID 123 (L): N 120.284 120.284 119.266 1.018 RESID 123 (L): HA 4.010 4.010 3.809 0.201 RESID 123 (L): C 179.701 179.701 179.073 0.628 RESID 123 (L): CA 57.891 57.891 58.404 -0.513 RESID 123 (L): CB 40.233 40.233 41.249 -1.016 RESID 123 (L): H 8.154 8.154 8.372 -0.218 RESID 124 (S): N 113.478 113.478 115.108 -1.630 RESID 124 (S): HA 4.586 4.586 4.172 0.414 RESID 124 (S): C 177.749 177.749 176.607 1.142 RESID 124 (S): CA 60.660 60.660 61.474 -0.814 RESID 124 (S): CB 62.601 62.601 63.322 -0.721 RESID 124 (S): H 7.537 7.537 8.217 -0.680 RESID 125 (L): N 120.955 120.955 123.160 -2.205 RESID 125 (L): HA 3.666 3.666 3.559 0.107 RESID 125 (L): C 177.940 177.940 177.611 0.329 RESID 125 (L): CA 58.522 58.522 57.325 1.197 RESID 125 (L): CB 39.723 39.723 40.930 -1.207 RESID 125 (L): H 8.021 8.021 8.114 -0.093 RESID 126 (K): N 118.428 118.428 119.594 -1.166 RESID 126 (K): HA 4.571 4.571 3.885 0.686 RESID 126 (K): C 178.885 178.885 178.597 0.288 RESID 126 (K): CA 60.166 60.166 59.936 0.230 RESID 126 (K): CB 33.096 33.096 32.106 0.990 RESID 126 (K): H 7.899 7.899 8.125 -0.226 RESID 127 (D): N 119.536 119.536 119.598 -0.062 RESID 127 (D): HA 4.533 4.533 4.470 0.063 RESID 127 (D): C 180.864 180.864 178.458 2.406 RESID 127 (D): CA 57.746 57.746 57.122 0.624 RESID 127 (D): CB 39.836 39.836 40.412 -0.576 RESID 127 (D): H 8.620 8.620 8.112 0.508 RESID 128 (A): N 123.280 123.280 122.821 0.459 RESID 128 (A): HA 3.727 3.727 4.307 -0.580 RESID 128 (A): C 181.336 181.336 179.871 1.465 RESID 128 (A): CA 55.520 55.520 55.161 0.359 RESID 128 (A): CB 17.148 17.148 18.568 -1.420 RESID 128 (A): H 9.439 9.439 8.144 1.295 RESID 129 (L): N 115.298 115.298 117.765 -2.467 RESID 129 (L): HA 4.205 4.205 3.962 0.243 RESID 129 (L): C 179.484 179.484 178.914 0.570 RESID 129 (L): CA 55.652 55.652 57.760 -2.108 RESID 129 (L): CB 41.519 41.519 41.991 -0.472 RESID 129 (L): H 7.664 7.664 7.777 -0.113 RESID 130 (E): N 117.821 117.821 116.905 0.916 RESID 130 (E): HA 4.298 4.298 4.130 0.168 RESID 130 (E): C 179.567 179.567 178.179 1.388 RESID 130 (E): CA 58.884 58.884 58.554 0.330 RESID 130 (E): CB 30.801 30.801 30.268 0.533 RESID 130 (E): H 8.605 8.605 7.889 0.716 RESID 131 (I): N 112.140 112.140 116.267 -4.127 RESID 131 (I): HA 4.714 4.714 4.250 0.464 RESID 131 (I): C 178.233 178.233 177.295 0.938 RESID 131 (I): CA 60.993 60.993 61.578 -0.585 RESID 131 (I): CB 39.576 39.576 39.593 -0.017 RESID 131 (I): H 8.552 8.552 7.905 0.647 RESID 132 (G): N 108.998 108.998 107.332 1.666 RESID 132 (G): C 174.957 174.957 174.871 0.086 RESID 132 (G): CA 46.079 46.079 45.041 1.038 RESID 132 (G): H 7.269 7.269 8.346 -1.077 RESID 133 (K): N 120.920 120.920 119.962 0.958 RESID 133 (K): HA 4.652 4.652 4.157 0.495 RESID 133 (K): C 175.857 175.857 177.927 -2.070 RESID 133 (K): CA 55.761 55.761 57.445 -1.684 RESID 133 (K): CB 33.965 33.965 32.776 1.189 RESID 133 (K): H 7.024 7.024 7.783 -0.759 N HA C CA CB H RESID 3 (N): -4.573 -0.144 0.900 -0.639 -0.847 -0.294 RESID 4 (I): 0.156 -0.429 0.658 0.290 -0.497 -0.606 RESID 5 (N): -1.767 0.420 0.189 0.055 1.764 -0.700 RESID 6 (H): -5.254 0.307 4.393 -0.047 5.226 0.316 RESID 7 (R): 0.932 -0.654 0.793 2.315 -0.307 1.326 RESID 8 (I): -0.824 ----- ----- ----- ----- -0.474 RESID 10 (I): -3.370 -0.728 1.913 -0.533 -1.424 -0.187 RESID 11 (K): 6.510 0.189 -0.002 -1.236 -1.500 1.622 RESID 12 (A): 0.291 -0.124 1.046 -0.640 -0.147 -0.202 RESID 13 (S): 2.178 -0.195 -0.218 0.226 -0.685 0.000 RESID 14 (P): ----- -0.254 0.441 0.561 -0.579 ----- RESID 15 (E): -3.123 -0.190 1.649 0.089 -0.427 0.295 RESID 16 (K): 0.473 -0.110 1.989 -0.790 -0.697 -0.316 RESID 17 (I): 0.204 -0.244 0.079 0.079 -0.462 -0.102 RESID 18 (Y): -0.688 -0.226 3.376 0.695 0.768 1.024 RESID 19 (Q): 1.651 -0.033 0.811 1.003 -0.739 0.038 RESID 20 (A): 1.572 -0.089 -1.379 -0.770 -0.827 -0.390 RESID 21 (L): -1.023 -0.541 1.654 -1.086 1.978 -0.383 RESID 22 (T): -5.689 0.157 1.071 -0.200 1.666 -0.326 RESID 23 (T): -9.001 0.372 0.614 -2.698 1.088 -0.375 RESID 24 (D): -0.003 0.060 1.490 0.228 -0.395 0.355 RESID 25 (D): -3.023 -0.140 1.021 0.127 0.388 0.027 RESID 26 (G): 0.562 ----- 0.379 1.078 ----- -0.377 RESID 27 (L): 1.417 0.888 1.792 0.901 2.749 0.214 RESID 28 (K): 1.002 0.051 1.363 -1.764 1.490 -0.036 RESID 29 (K): -2.897 -0.008 1.631 -0.698 -0.291 -0.008 RESID 30 (W): -5.363 0.268 1.820 -0.315 2.333 -0.308 RESID 31 (W): 3.288 0.958 0.223 -1.766 -1.467 -0.142 RESID 32 (T): -1.530 0.402 -3.417 -3.217 -4.863 -1.499 RESID 33 (N): 2.387 -0.077 2.054 0.211 -0.880 -0.420 RESID 34 (D): 1.542 -0.018 0.492 -0.819 -1.267 -0.920 RESID 35 (I): -1.993 -0.135 0.724 0.840 1.144 -1.355 RESID 36 (S): -3.023 -0.227 1.036 0.470 0.997 -0.954 RESID 37 (G): -2.123 ----- 3.391 -0.619 ----- 0.003 RESID 38 (A): 2.227 -0.277 3.297 1.837 0.111 1.783 RESID 39 (G): 3.221 ----- 0.585 2.042 ----- -0.790 RESID 40 (V): -3.296 -0.021 1.435 -0.388 -0.300 0.037 RESID 41 (V): -0.437 0.009 0.977 1.509 -0.013 0.015 RESID 42 (G): 0.559 ----- 1.905 -0.239 ----- 0.360 RESID 43 (S): 1.004 -0.037 -0.612 1.410 -0.476 0.181 RESID 44 (T): -3.170 0.164 -0.425 1.071 -0.970 0.281 RESID 45 (I): 0.173 -0.299 1.955 0.003 -1.038 0.556 RESID 46 (K): -2.161 -0.506 1.576 1.232 -3.392 -0.086 RESID 47 (F): -0.589 -0.295 2.167 0.123 -2.476 -0.688 RESID 48 (R): -0.028 0.178 -0.083 -4.226 1.472 -0.002 RESID 49 (F): -2.995 -0.961 1.298 -1.546 -4.719 0.299 RESID 50 (N): 0.377 -0.025 1.724 -0.361 -1.064 1.518 RESID 51 (G): -4.835 ----- 0.256 0.509 ----- 0.895 RESID 52 (G): -3.066 ----- -1.058 -1.093 ----- -1.154 RESID 53 (G): 0.004 ----- -3.560 2.081 ----- -0.143 RESID 54 (P): ----- 1.067 0.624 0.305 0.545 ----- RESID 55 (D): -2.308 0.210 1.620 -1.119 -3.287 -1.250 RESID 56 (F): -3.264 0.045 0.404 0.790 0.709 0.169 RESID 57 (K): -1.435 0.597 2.280 -1.145 -0.560 0.501 RESID 58 (V): -1.234 0.070 2.391 0.861 0.084 0.379 RESID 59 (T): 0.590 0.242 2.359 0.546 -0.239 0.266 RESID 60 (K): 1.645 -0.128 0.203 1.315 -0.775 0.170 RESID 61 (L): -1.652 0.040 1.611 0.723 0.280 -0.254 RESID 62 (I): -0.313 0.149 1.038 1.014 -1.484 0.293 RESID 63 (P): ----- -0.596 ----- ----- 0.607 ----- RESID 64 (N): -2.291 -0.474 -0.252 1.000 0.265 -2.495 RESID 65 (K): 0.769 0.270 1.207 1.537 0.582 0.128 RESID 66 (T): -2.572 0.026 0.913 1.084 1.263 0.767 RESID 67 (V): 0.041 -0.121 1.983 1.292 0.825 -0.042 RESID 68 (C): -4.485 0.140 1.087 0.378 0.774 0.195 RESID 69 (W): -4.729 0.550 2.544 -1.152 4.051 0.210 RESID 70 (Q): 1.612 0.256 1.412 0.600 0.352 0.922 RESID 71 (H): 0.787 -0.391 1.349 2.928 0.116 0.158 RESID 72 (A): 4.560 0.110 1.705 -0.900 -0.905 0.037 RESID 73 (G): -1.016 ----- 2.537 -0.374 ----- 0.065 RESID 74 (N): -1.658 0.424 0.447 -0.464 0.571 -0.432 RESID 75 (M): -1.986 0.502 2.241 -1.969 2.896 1.034 RESID 76 (P): ----- 0.722 2.038 -0.029 1.001 ----- RESID 77 (E): 2.311 -0.097 2.334 0.449 -0.235 0.386 RESID 78 (S): -1.839 0.051 -0.511 -0.399 0.739 0.153 RESID 79 (W): -4.625 -0.398 0.271 -1.780 -2.671 -0.046 RESID 80 (M): 3.645 -0.131 -0.026 -0.557 -1.139 -0.630 RESID 81 (G): 4.492 ----- 2.493 1.126 ----- 1.015 RESID 82 (T): -1.309 0.403 2.119 1.680 0.560 0.425 RESID 83 (E): -3.211 0.079 0.687 -0.151 -0.499 -0.348 RESID 84 (I): 1.801 0.249 1.560 -0.612 -0.080 0.225 RESID 85 (S): -0.505 0.366 0.124 -0.243 1.522 -0.179 RESID 86 (F): -4.729 -0.305 1.282 -0.167 1.324 0.015 RESID 87 (Q): -4.011 0.301 1.837 -0.165 0.200 -0.174 RESID 88 (L): -2.665 0.284 1.280 0.268 -1.028 0.513 RESID 89 (E): -1.364 0.093 0.531 1.011 -0.313 -0.246 RESID 90 (T): 1.135 0.788 1.516 -0.503 0.384 0.533 RESID 91 (V): -0.543 0.376 1.047 1.228 -0.343 0.559 RESID 92 (E): ----- ----- 0.927 ----- ----- ----- RESID 93 (N): 0.878 ----- -0.556 ----- ----- 0.106 RESID 94 (Q): -2.419 0.082 -0.160 0.074 -2.883 -0.139 RESID 95 (T): 0.617 0.043 2.172 -0.093 -0.768 0.360 RESID 96 (F): -0.367 -0.282 1.709 3.676 -0.155 0.215 RESID 97 (V): -2.221 0.151 0.651 -0.317 -0.406 0.251 RESID 98 (R): -0.840 -0.668 1.407 -0.092 -1.829 0.113 RESID 99 (F): 2.481 -0.312 0.806 -0.271 0.995 -0.498 RESID 100 (T): -2.145 -0.081 0.862 -1.009 0.570 -0.117 RESID 101 (H): 0.396 -0.380 2.901 -1.640 -0.667 0.022 RESID 102 (S): -1.666 0.063 1.811 0.278 1.148 2.079 RESID 103 (N): -3.877 -0.045 2.633 0.023 0.091 -0.270 RESID 104 (W): -0.160 -0.548 2.646 1.000 -2.358 -0.143 RESID 105 (H): -2.287 0.060 2.501 1.120 0.041 -0.242 RESID 106 (E): -3.520 -0.002 -0.023 0.014 0.463 -0.289 RESID 107 (T): 3.930 0.052 0.992 1.514 0.378 0.236 RESID 108 (T): -1.222 0.251 0.997 -0.588 2.450 -1.112 RESID 109 (D): ----- ----- 1.515 0.839 -0.137 ----- RESID 110 (F): -1.813 0.642 2.078 -0.033 -0.429 0.973 RESID 111 (M): 4.125 -0.254 1.423 2.168 0.619 0.412 RESID 112 (A): 0.267 0.195 -0.028 0.060 0.523 0.310 RESID 113 (H): -1.280 0.353 0.769 1.615 0.221 0.490 RESID 114 (C): -2.134 0.502 1.759 0.428 0.765 0.677 RESID 115 (N): 3.154 0.850 2.580 2.122 0.718 1.342 RESID 116 (T): 2.619 0.582 1.125 0.306 -0.198 0.837 RESID 117 (K): -0.019 0.878 1.666 -1.936 -1.180 1.689 RESID 118 (W): -2.186 0.743 1.780 1.347 2.496 1.316 RESID 119 (A): -4.108 -0.391 0.385 0.399 0.377 -0.636 RESID 120 (V): -6.794 ----- ----- ----- ----- -0.487 RESID 121 (F): ----- 0.650 0.046 2.230 -0.001 ----- RESID 122 (L): 1.964 0.149 1.269 -0.543 -2.060 0.255 RESID 123 (L): 1.018 0.201 0.628 -0.513 -1.016 -0.218 RESID 124 (S): -1.630 0.414 1.142 -0.814 -0.721 -0.680 RESID 125 (L): -2.205 0.107 0.329 1.197 -1.207 -0.093 RESID 126 (K): -1.166 0.686 0.288 0.230 0.990 -0.226 RESID 127 (D): -0.062 0.063 2.406 0.624 -0.576 0.508 RESID 128 (A): 0.459 -0.580 1.465 0.359 -1.420 1.295 RESID 129 (L): -2.467 0.243 0.570 -2.108 -0.472 -0.113 RESID 130 (E): 0.916 0.168 1.388 0.330 0.533 0.716 RESID 131 (I): -4.127 0.464 0.938 -0.585 -0.017 0.647 RESID 132 (G): 1.666 ----- 0.086 1.038 ----- -1.077 RESID 133 (K): 0.958 0.495 -2.070 -1.684 1.189 -0.759 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 124 Average Difference: 0.843 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 136 Average Difference: -0.084 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.591 ppm Count: 128 Average Difference: -1.089 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 126 Average Difference: -0.105 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 117 Average Difference: 0.046 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 124 Average Difference: -0.071 +/- 0.688 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.179 -4.388 RESID 2 (V): HA 4.446 4.446 4.266 0.180 RESID 2 (V): C 174.276 174.276 174.356 -0.080 RESID 2 (V): CA 60.702 60.702 62.366 -1.664 RESID 2 (V): CB 35.163 35.163 32.742 2.421 RESID 2 (V): H 8.851 8.851 8.848 0.003 RESID 3 (N): N 117.814 117.814 121.756 -3.942 RESID 3 (N): HA 5.451 5.451 5.479 -0.028 RESID 3 (N): C 175.197 175.197 174.269 0.928 RESID 3 (N): CA 51.458 51.458 51.525 -0.067 RESID 3 (N): CB 41.180 41.180 42.054 -0.874 RESID 3 (N): H 8.262 8.262 8.291 -0.029 RESID 4 (I): N 121.231 121.231 120.534 0.697 RESID 4 (I): HA 3.962 3.962 4.152 -0.190 RESID 4 (I): C 175.278 175.278 174.928 0.350 RESID 4 (I): CA 61.011 61.011 60.605 0.406 RESID 4 (I): CB 40.337 40.337 39.297 1.040 RESID 4 (I): H 8.533 8.533 8.683 -0.150 RESID 5 (N): N 125.228 125.228 126.814 -1.586 RESID 5 (N): HA 5.566 5.566 5.192 0.374 RESID 5 (N): C 174.061 174.061 173.906 0.155 RESID 5 (N): CA 52.660 52.660 52.072 0.588 RESID 5 (N): CB 41.661 41.661 39.606 2.055 RESID 5 (N): H 8.109 8.109 8.784 -0.675 RESID 6 (H): N 120.724 120.724 126.185 -5.461 RESID 6 (H): HA 5.285 5.285 4.916 0.369 RESID 6 (H): C 177.102 177.102 172.931 4.171 RESID 6 (H): CA 55.626 55.626 55.440 0.186 RESID 6 (H): CB 38.564 38.564 34.088 4.476 RESID 6 (H): H 9.450 9.450 8.965 0.485 RESID 7 (R): N 124.674 124.674 125.965 -1.291 RESID 7 (R): HA 4.839 4.839 5.409 -0.570 RESID 7 (R): C 174.633 174.633 174.157 0.476 RESID 7 (R): CA 56.600 56.600 55.074 1.526 RESID 7 (R): CB 33.582 33.582 33.318 0.264 RESID 7 (R): H 8.973 8.973 8.023 0.950 RESID 8 (I): N 120.886 120.886 126.079 -5.193 RESID 8 (I): H 8.405 8.405 8.864 -0.459 RESID 10 (I): N 120.117 120.117 123.443 -3.326 RESID 10 (I): HA 3.683 3.683 4.314 -0.631 RESID 10 (I): C 177.081 177.081 175.213 1.868 RESID 10 (I): CA 59.803 59.803 60.369 -0.566 RESID 10 (I): CB 40.775 40.775 42.103 -1.328 RESID 10 (I): H 8.604 8.604 8.844 -0.240 RESID 11 (K): N 133.535 133.535 127.167 6.368 RESID 11 (K): HA 4.491 4.491 4.324 0.167 RESID 11 (K): C 174.943 174.943 174.937 0.006 RESID 11 (K): CA 55.104 55.104 56.320 -1.216 RESID 11 (K): CB 29.081 29.081 30.585 -1.504 RESID 11 (K): H 10.550 10.550 8.960 1.590 RESID 12 (A): N 123.135 123.135 122.703 0.432 RESID 12 (A): HA 4.521 4.521 4.676 -0.155 RESID 12 (A): C 176.178 176.178 175.211 0.967 RESID 12 (A): CA 50.764 50.764 51.428 -0.664 RESID 12 (A): CB 22.027 22.027 22.217 -0.190 RESID 12 (A): H 7.933 7.933 8.120 -0.187 RESID 13 (S): N 116.710 116.710 114.930 1.780 RESID 13 (S): HA 4.588 4.588 4.797 -0.209 RESID 13 (S): C 174.197 174.197 174.028 0.169 RESID 13 (S): CA 56.147 56.147 56.350 -0.203 RESID 13 (S): CB 62.656 62.656 62.953 -0.297 RESID 13 (S): H 8.492 8.492 8.534 -0.042 RESID 14 (P): HA 4.052 4.052 4.226 -0.174 RESID 14 (P): C 178.833 178.833 178.402 0.431 RESID 14 (P): CA 65.547 65.547 65.643 -0.096 RESID 14 (P): CB 31.309 31.309 31.727 -0.418 RESID 15 (E): N 116.821 116.821 117.805 -0.984 RESID 15 (E): HA 4.268 4.268 4.412 -0.144 RESID 15 (E): C 180.574 180.574 179.080 1.494 RESID 15 (E): CA 59.665 59.665 59.529 0.136 RESID 15 (E): CB 28.604 28.604 29.197 -0.593 RESID 15 (E): H 8.821 8.821 8.647 0.174 RESID 16 (K): N 120.446 120.446 120.249 0.197 RESID 16 (K): HA 4.031 4.031 4.141 -0.110 RESID 16 (K): C 181.277 181.277 179.314 1.963 RESID 16 (K): CA 58.732 58.732 59.713 -0.981 RESID 16 (K): CB 31.917 31.917 32.627 -0.710 RESID 16 (K): H 7.634 7.634 7.941 -0.307 RESID 17 (I): N 120.100 120.100 120.219 -0.119 RESID 17 (I): HA 3.430 3.430 3.759 -0.329 RESID 17 (I): C 177.873 177.873 177.860 0.013 RESID 17 (I): CA 65.049 65.049 65.455 -0.406 RESID 17 (I): CB 37.569 37.569 38.237 -0.668 RESID 17 (I): H 7.797 7.797 8.030 -0.233 RESID 18 (Y): N 119.139 119.139 119.879 -0.740 RESID 18 (Y): HA 3.763 3.763 3.988 -0.225 RESID 18 (Y): C 181.847 181.847 178.484 3.363 RESID 18 (Y): CA 62.676 62.676 62.076 0.600 RESID 18 (Y): CB 39.206 39.206 38.408 0.798 RESID 18 (Y): H 9.072 9.072 8.195 0.877 RESID 19 (Q): N 120.579 120.579 118.839 1.740 RESID 19 (Q): HA 3.875 3.875 3.911 -0.036 RESID 19 (Q): C 178.871 178.871 178.574 0.297 RESID 19 (Q): CA 59.607 59.607 58.763 0.844 RESID 19 (Q): CB 28.182 28.182 28.903 -0.721 RESID 19 (Q): H 8.330 8.330 8.416 -0.086 RESID 20 (A): N 121.903 121.903 121.485 0.418 RESID 20 (A): HA 4.126 4.126 4.207 -0.081 RESID 20 (A): C 177.058 177.058 178.928 -1.870 RESID 20 (A): CA 54.070 54.070 54.896 -0.826 RESID 20 (A): CB 17.938 17.938 18.863 -0.924 RESID 20 (A): H 7.451 7.451 7.993 -0.542 RESID 21 (L): N 112.471 112.471 115.247 -2.776 RESID 21 (L): HA 3.821 3.821 4.520 -0.699 RESID 21 (L): C 178.910 178.910 177.828 1.082 RESID 21 (L): CA 54.502 54.502 55.806 -1.304 RESID 21 (L): CB 44.211 44.211 42.203 2.009 RESID 21 (L): H 7.061 7.061 7.556 -0.495 RESID 22 (T): N 100.722 100.722 108.273 -7.551 RESID 22 (T): HA 4.558 4.558 4.424 0.134 RESID 22 (T): C 175.792 175.792 175.027 0.765 RESID 22 (T): CA 61.081 61.081 61.539 -0.458 RESID 22 (T): CB 71.747 71.747 69.958 1.789 RESID 22 (T): H 7.069 7.069 7.623 -0.554 RESID 23 (T): N 109.777 109.777 114.038 -4.261 RESID 23 (T): HA 4.893 4.893 4.556 0.337 RESID 23 (T): C 174.449 174.449 174.626 -0.177 RESID 23 (T): CA 58.343 58.343 59.721 -1.378 RESID 23 (T): CB 72.836 72.836 72.038 0.798 RESID 23 (T): H 7.308 7.308 7.703 -0.395 RESID 24 (D): N 126.109 126.109 122.796 3.313 RESID 24 (D): HA 4.236 4.236 4.281 -0.045 RESID 24 (D): C 179.062 179.062 177.505 1.557 RESID 24 (D): CA 58.272 58.272 57.451 0.821 RESID 24 (D): CB 39.782 39.782 40.011 -0.229 RESID 24 (D): H 9.248 9.248 8.782 0.466 RESID 25 (D): N 114.688 114.688 116.942 -2.254 RESID 25 (D): HA 4.270 4.270 4.374 -0.104 RESID 25 (D): C 179.453 179.453 178.099 1.354 RESID 25 (D): CA 57.105 57.105 56.591 0.514 RESID 25 (D): CB 40.404 40.404 39.979 0.425 RESID 25 (D): H 8.640 8.640 8.557 0.083 RESID 26 (G): N 108.020 108.020 106.235 1.785 RESID 26 (G): C 176.629 176.629 175.683 0.946 RESID 26 (G): CA 47.412 47.412 46.158 1.254 RESID 26 (G): H 7.756 7.756 7.686 0.070 RESID 27 (L): N 124.486 124.486 122.074 2.412 RESID 27 (L): HA 4.548 4.548 3.330 1.218 RESID 27 (L): C 180.999 180.999 178.214 2.785 RESID 27 (L): CA 58.155 58.155 56.245 1.910 RESID 27 (L): CB 44.308 44.308 41.643 2.665 RESID 27 (L): H 8.401 8.401 7.264 1.137 RESID 28 (K): N 118.482 118.482 118.405 0.077 RESID 28 (K): HA 4.265 4.265 4.152 0.113 RESID 28 (K): C 179.269 179.269 177.536 1.733 RESID 28 (K): CA 56.947 56.947 58.384 -1.437 RESID 28 (K): CB 33.645 33.645 32.001 1.644 RESID 28 (K): H 7.864 7.864 7.897 -0.033 RESID 29 (K): N 113.309 113.309 116.463 -3.154 RESID 29 (K): HA 4.195 4.195 4.046 0.149 RESID 29 (K): C 178.869 178.869 177.393 1.476 RESID 29 (K): CA 57.826 57.826 58.241 -0.415 RESID 29 (K): CB 32.849 32.849 32.924 -0.075 RESID 29 (K): H 7.666 7.666 7.209 0.457 RESID 30 (W): N 108.469 108.469 115.037 -6.568 RESID 30 (W): HA 5.260 5.260 4.809 0.451 RESID 30 (W): C 176.975 176.975 174.390 2.585 RESID 30 (W): CA 55.592 55.592 56.020 -0.428 RESID 30 (W): CB 31.448 31.448 29.355 2.094 RESID 30 (W): H 7.427 7.427 7.111 0.316 RESID 31 (W): N 124.489 124.489 120.499 3.990 RESID 31 (W): HA 5.231 5.231 4.511 0.720 RESID 31 (W): C 175.907 175.907 176.292 -0.385 RESID 31 (W): CA 56.687 56.687 57.644 -0.957 RESID 31 (W): CB 28.988 28.988 30.456 -1.468 RESID 31 (W): H 7.525 7.525 7.574 -0.049 RESID 32 (T): N 107.670 107.670 110.537 -2.867 RESID 32 (T): HA 5.064 5.064 4.564 0.500 RESID 32 (T): C 171.071 171.071 174.111 -3.040 RESID 32 (T): CA 57.486 57.486 60.261 -2.775 RESID 32 (T): CB 67.302 67.302 70.320 -3.018 RESID 32 (T): H 6.582 6.582 7.912 -1.330 RESID 33 (N): N 118.705 118.705 118.713 -0.008 RESID 33 (N): HA 4.715 4.715 4.771 -0.056 RESID 33 (N): C 176.424 176.424 174.617 1.807 RESID 33 (N): CA 54.187 54.187 54.453 -0.266 RESID 33 (N): CB 37.878 37.878 39.223 -1.345 RESID 33 (N): H 8.281 8.281 8.814 -0.533 RESID 34 (D): N 121.174 121.174 120.496 0.678 RESID 34 (D): HA 4.730 4.730 4.799 -0.069 RESID 34 (D): C 174.163 174.163 173.670 0.493 RESID 34 (D): CA 52.699 52.699 52.627 0.072 RESID 34 (D): CB 40.440 40.440 41.079 -0.639 RESID 34 (D): H 6.751 6.751 7.751 -1.000 RESID 35 (I): N 120.932 120.932 125.948 -5.016 RESID 35 (I): HA 4.563 4.563 4.798 -0.235 RESID 35 (I): C 175.512 175.512 174.953 0.559 RESID 35 (I): CA 60.429 60.429 60.087 0.342 RESID 35 (I): CB 42.109 42.109 39.959 2.150 RESID 35 (I): H 6.805 6.805 8.100 -1.295 RESID 36 (S): N 117.993 117.993 120.567 -2.574 RESID 36 (S): HA 4.600 4.600 4.773 -0.173 RESID 36 (S): C 174.509 174.509 174.157 0.352 RESID 36 (S): CA 56.936 56.936 56.505 0.431 RESID 36 (S): CB 65.556 65.556 65.861 -0.305 RESID 36 (S): H 7.508 7.508 8.350 -0.842 RESID 37 (G): N 112.153 112.153 110.116 2.037 RESID 37 (G): C 175.786 175.786 173.204 2.582 RESID 37 (G): CA 44.868 44.868 45.153 -0.285 RESID 37 (G): H 8.914 8.914 8.489 0.425 RESID 38 (A): N 125.303 125.303 124.151 1.152 RESID 38 (A): HA 3.649 3.649 3.910 -0.261 RESID 38 (A): C 179.569 179.569 176.252 3.317 RESID 38 (A): CA 54.299 54.299 52.585 1.714 RESID 38 (A): CB 17.266 17.266 17.208 0.058 RESID 38 (A): H 10.037 10.037 8.248 1.789 RESID 39 (G): N 110.076 110.076 106.809 3.267 RESID 39 (G): C 175.023 175.023 174.215 0.808 RESID 39 (G): CA 45.930 45.930 43.942 1.988 RESID 39 (G): H 6.982 6.982 7.739 -0.757 RESID 40 (V): N 114.196 114.196 117.103 -2.907 RESID 40 (V): HA 4.284 4.284 4.444 -0.160 RESID 40 (V): C 177.795 177.795 176.186 1.609 RESID 40 (V): CA 61.133 61.133 60.924 0.209 RESID 40 (V): CB 32.878 32.878 33.581 -0.703 RESID 40 (V): H 7.857 7.857 7.788 0.069 RESID 41 (V): N 120.950 120.950 120.791 0.159 RESID 41 (V): HA 3.568 3.568 3.552 0.016 RESID 41 (V): C 177.788 177.788 176.712 1.076 RESID 41 (V): CA 66.196 66.196 64.757 1.439 RESID 41 (V): CB 31.188 31.188 31.216 -0.028 RESID 41 (V): H 8.469 8.469 8.432 0.037 RESID 42 (G): N 116.155 116.155 115.956 0.199 RESID 42 (G): C 176.032 176.032 174.220 1.812 RESID 42 (G): CA 44.392 44.392 44.654 -0.262 RESID 42 (G): H 9.266 9.266 8.843 0.423 RESID 43 (S): N 118.352 118.352 117.508 0.844 RESID 43 (S): HA 4.385 4.385 4.439 -0.054 RESID 43 (S): C 173.302 173.302 174.073 -0.771 RESID 43 (S): CA 59.910 59.910 58.478 1.432 RESID 43 (S): CB 63.931 63.931 64.357 -0.426 RESID 43 (S): H 8.408 8.408 8.157 0.251 RESID 44 (T): N 118.418 118.418 123.009 -4.591 RESID 44 (T): HA 4.815 4.815 4.523 0.292 RESID 44 (T): C 173.450 173.450 173.831 -0.381 RESID 44 (T): CA 62.444 62.444 61.864 0.580 RESID 44 (T): CB 69.663 69.663 69.841 -0.178 RESID 44 (T): H 8.386 8.386 8.294 0.092 RESID 45 (I): N 127.861 127.861 128.815 -0.954 RESID 45 (I): HA 3.838 3.838 4.327 -0.489 RESID 45 (I): C 176.164 176.164 174.436 1.728 RESID 45 (I): CA 60.423 60.423 60.465 -0.042 RESID 45 (I): CB 37.533 37.533 38.418 -0.885 RESID 45 (I): H 9.423 9.423 8.897 0.526 RESID 46 (K): N 125.403 125.403 127.771 -2.368 RESID 46 (K): HA 4.523 4.523 4.852 -0.329 RESID 46 (K): C 176.574 176.574 174.827 1.747 RESID 46 (K): CA 55.626 55.626 54.383 1.243 RESID 46 (K): CB 31.949 31.949 35.298 -3.349 RESID 46 (K): H 8.388 8.388 8.443 -0.055 RESID 47 (F): N 124.081 124.081 126.006 -1.925 RESID 47 (F): HA 4.401 4.401 4.622 -0.221 RESID 47 (F): C 177.107 177.107 174.086 3.021 RESID 47 (F): CA 57.154 57.154 56.675 0.479 RESID 47 (F): CB 39.637 39.637 39.331 0.305 RESID 47 (F): H 8.026 8.026 8.380 -0.354 RESID 48 (R): N 121.376 121.376 124.628 -3.252 RESID 48 (R): HA 4.560 4.560 4.466 0.094 RESID 48 (R): C 175.042 175.042 175.198 -0.156 RESID 48 (R): CA 52.582 52.582 55.504 -2.922 RESID 48 (R): CB 32.558 32.558 30.970 1.588 RESID 48 (R): H 8.521 8.521 8.359 0.162 RESID 49 (F): N 121.884 121.884 126.955 -5.071 RESID 49 (F): HA 3.799 3.799 4.879 -1.080 RESID 49 (F): C 175.580 175.580 177.843 -2.263 RESID 49 (F): CA 55.306 55.306 54.899 0.407 RESID 49 (F): CB 37.110 37.110 39.879 -2.769 RESID 49 (F): H 8.649 8.649 8.170 0.479 RESID 50 (N): N 121.994 121.994 119.187 2.807 RESID 50 (N): HA 4.412 4.412 4.595 -0.183 RESID 50 (N): C 177.277 177.277 176.287 0.990 RESID 50 (N): CA 54.317 54.317 55.287 -0.970 RESID 50 (N): CB 37.124 37.124 38.216 -1.092 RESID 50 (N): H 9.296 9.296 8.894 0.402 RESID 51 (G): N 103.211 103.211 103.893 -0.682 RESID 51 (G): C 175.077 175.077 173.542 1.535 RESID 51 (G): CA 45.628 45.628 44.531 1.097 RESID 51 (G): H 8.532 8.532 8.332 0.200 RESID 52 (G): N 106.323 106.323 107.899 -1.576 RESID 52 (G): C 173.770 173.770 173.283 0.487 RESID 52 (G): CA 43.487 43.487 44.650 -1.163 RESID 52 (G): H 7.215 7.215 7.501 -0.286 RESID 53 (G): N 109.867 109.867 108.771 1.096 RESID 53 (G): C 169.984 169.984 171.749 -1.765 RESID 53 (G): CA 45.504 45.504 42.551 2.953 RESID 53 (G): H 8.412 8.412 7.959 0.453 RESID 54 (P): HA 5.363 5.363 4.397 0.966 RESID 54 (P): C 175.960 175.960 175.020 0.940 RESID 54 (P): CA 62.635 62.635 62.416 0.219 RESID 54 (P): CB 33.340 33.340 33.304 0.036 RESID 55 (D): N 118.374 118.374 118.854 -0.480 RESID 55 (D): HA 5.778 5.778 5.480 0.298 RESID 55 (D): C 176.144 176.144 174.626 1.518 RESID 55 (D): CA 51.576 51.576 52.930 -1.354 RESID 55 (D): CB 41.471 41.471 44.870 -3.399 RESID 55 (D): H 6.732 6.732 7.545 -0.813 RESID 56 (F): N 116.916 116.916 121.212 -4.296 RESID 56 (F): HA 5.083 5.083 4.882 0.201 RESID 56 (F): C 175.088 175.088 174.611 0.477 RESID 56 (F): CA 57.362 57.362 56.597 0.765 RESID 56 (F): CB 43.296 43.296 41.832 1.464 RESID 56 (F): H 9.140 9.140 9.005 0.135 RESID 57 (K): N 123.219 123.219 124.948 -1.729 RESID 57 (K): HA 5.238 5.238 4.740 0.498 RESID 57 (K): C 177.979 177.979 175.809 2.170 RESID 57 (K): CA 54.310 54.310 55.240 -0.930 RESID 57 (K): CB 33.930 33.930 34.509 -0.579 RESID 57 (K): H 9.574 9.574 9.100 0.474 RESID 58 (V): N 127.037 127.037 128.193 -1.156 RESID 58 (V): HA 4.667 4.667 4.469 0.198 RESID 58 (V): C 178.738 178.738 176.557 2.181 RESID 58 (V): CA 63.756 63.756 63.183 0.573 RESID 58 (V): CB 31.733 31.733 31.816 -0.083 RESID 58 (V): H 9.196 9.196 8.722 0.474 RESID 59 (T): N 120.775 120.775 120.269 0.506 RESID 59 (T): HA 4.716 4.716 4.483 0.233 RESID 59 (T): C 177.001 177.001 174.679 2.322 RESID 59 (T): CA 62.615 62.615 62.183 0.432 RESID 59 (T): CB 69.528 69.528 69.868 -0.340 RESID 59 (T): H 9.470 9.470 9.324 0.146 RESID 60 (K): N 123.315 123.315 121.338 1.977 RESID 60 (K): HA 4.432 4.432 4.557 -0.125 RESID 60 (K): C 174.225 174.225 174.039 0.186 RESID 60 (K): CA 57.919 57.919 56.632 1.287 RESID 60 (K): CB 35.331 35.331 36.210 -0.879 RESID 60 (K): H 7.819 7.819 7.685 0.134 RESID 61 (L): N 125.573 125.573 126.540 -0.967 RESID 61 (L): HA 5.215 5.215 4.831 0.384 RESID 61 (L): C 177.508 177.508 175.797 1.711 RESID 61 (L): CA 54.354 54.354 54.026 0.328 RESID 61 (L): CB 44.769 44.769 44.369 0.400 RESID 61 (L): H 8.354 8.354 8.607 -0.253 RESID 62 (I): N 124.326 124.326 124.739 -0.413 RESID 62 (I): HA 4.771 4.771 4.616 0.155 RESID 62 (I): C 175.200 175.200 174.298 0.902 RESID 62 (I): CA 57.956 57.956 57.102 0.854 RESID 62 (I): CB 38.287 38.287 39.673 -1.386 RESID 62 (I): H 9.340 9.340 9.050 0.290 RESID 63 (P): HA 3.288 3.288 4.014 -0.726 RESID 63 (P): CB 31.868 31.868 31.678 0.190 RESID 64 (N): N 113.559 113.559 116.823 -3.264 RESID 64 (N): HA 3.455 3.455 3.783 -0.328 RESID 64 (N): C 174.053 174.053 174.224 -0.171 RESID 64 (N): CA 55.372 55.372 54.082 1.290 RESID 64 (N): CB 36.870 36.870 37.155 -0.285 RESID 64 (N): H 4.547 4.547 7.052 -2.505 RESID 65 (K): N 116.786 116.786 117.072 -0.286 RESID 65 (K): HA 4.813 4.813 4.438 0.375 RESID 65 (K): C 176.349 176.349 174.386 1.963 RESID 65 (K): CA 59.028 59.028 57.452 1.576 RESID 65 (K): CB 36.436 36.436 34.523 1.913 RESID 65 (K): H 8.222 8.222 7.812 0.410 RESID 66 (T): N 114.184 114.184 117.600 -3.416 RESID 66 (T): HA 5.462 5.462 5.437 0.025 RESID 66 (T): C 173.770 173.770 172.771 0.999 RESID 66 (T): CA 62.725 62.725 61.728 0.997 RESID 66 (T): CB 73.439 73.439 71.948 1.491 RESID 66 (T): H 8.667 8.667 7.787 0.880 RESID 67 (V): N 127.075 127.075 126.693 0.382 RESID 67 (V): HA 4.706 4.706 4.780 -0.074 RESID 67 (V): C 176.093 176.093 174.446 1.647 RESID 67 (V): CA 61.958 61.958 60.572 1.386 RESID 67 (V): CB 36.177 36.177 35.586 0.591 RESID 67 (V): H 8.777 8.777 9.095 -0.318 RESID 68 (C): N 122.749 122.749 125.874 -3.125 RESID 68 (C): HA 5.483 5.483 5.354 0.129 RESID 68 (C): C 174.607 174.607 174.499 0.108 RESID 68 (C): CA 57.137 57.137 57.512 -0.375 RESID 68 (C): CB 30.674 30.674 28.685 1.989 RESID 68 (C): H 8.987 8.987 8.857 0.130 RESID 69 (W): N 123.217 123.217 124.490 -1.273 RESID 69 (W): HA 6.312 6.312 5.565 0.747 RESID 69 (W): C 178.064 178.064 175.308 2.756 RESID 69 (W): CA 52.798 52.798 54.265 -1.467 RESID 69 (W): CB 36.140 36.140 32.651 3.489 RESID 69 (W): H 9.612 9.612 9.565 0.047 RESID 70 (Q): N 122.556 122.556 120.161 2.395 RESID 70 (Q): HA 5.284 5.284 5.236 0.048 RESID 70 (Q): C 176.295 176.295 174.541 1.754 RESID 70 (Q): CA 54.886 54.886 54.413 0.473 RESID 70 (Q): CB 33.277 33.277 33.196 0.081 RESID 70 (Q): H 10.132 10.132 9.308 0.824 RESID 71 (H): N 128.443 128.443 127.207 1.236 RESID 71 (H): HA 3.986 3.986 5.060 -1.074 RESID 71 (H): C 175.251 175.251 173.512 1.739 RESID 71 (H): CA 60.992 60.992 56.207 4.785 RESID 71 (H): CB 31.226 31.226 31.876 -0.650 RESID 71 (H): H 8.947 8.947 8.883 0.064 RESID 72 (A): N 131.788 131.788 127.174 4.614 RESID 72 (A): HA 4.707 4.707 4.745 -0.038 RESID 72 (A): C 176.274 176.274 174.907 1.367 RESID 72 (A): CA 50.501 50.501 51.242 -0.741 RESID 72 (A): CB 21.372 21.372 22.098 -0.726 RESID 72 (A): H 7.954 7.954 7.997 -0.043 RESID 73 (G): N 107.065 107.065 107.989 -0.924 RESID 73 (G): C 175.476 175.476 173.727 1.749 RESID 73 (G): CA 44.907 44.907 44.792 0.115 RESID 73 (G): H 8.037 8.037 8.418 -0.381 RESID 74 (N): N 117.053 117.053 118.582 -1.529 RESID 74 (N): HA 5.258 5.258 4.914 0.344 RESID 74 (N): C 175.858 175.858 175.273 0.585 RESID 74 (N): CA 52.628 52.628 52.648 -0.020 RESID 74 (N): CB 39.618 39.618 38.667 0.951 RESID 74 (N): H 8.214 8.214 8.546 -0.332 RESID 75 (M): N 118.795 118.795 120.495 -1.700 RESID 75 (M): HA 4.972 4.972 4.612 0.360 RESID 75 (M): C 176.426 176.426 174.891 1.535 RESID 75 (M): CA 52.203 52.203 52.509 -0.306 RESID 75 (M): CB 35.318 35.318 31.469 3.849 RESID 75 (M): H 8.685 8.685 7.618 1.067 RESID 76 (P): HA 4.918 4.918 4.519 0.399 RESID 76 (P): C 179.193 179.193 177.635 1.558 RESID 76 (P): CA 62.896 62.896 63.190 -0.294 RESID 76 (P): CB 32.869 32.869 32.523 0.346 RESID 77 (E): N 124.888 124.888 120.860 4.028 RESID 77 (E): HA 3.802 3.802 4.014 -0.212 RESID 77 (E): C 181.035 181.035 176.958 4.077 RESID 77 (E): CA 60.350 60.350 58.759 1.591 RESID 77 (E): CB 29.167 29.167 29.446 -0.279 RESID 77 (E): H 9.141 9.141 8.772 0.369 RESID 78 (S): N 111.049 111.049 112.312 -1.263 RESID 78 (S): HA 4.335 4.335 4.059 0.276 RESID 78 (S): C 174.864 174.864 174.130 0.734 RESID 78 (S): CA 60.184 60.184 60.271 -0.087 RESID 78 (S): CB 63.543 63.543 62.997 0.546 RESID 78 (S): H 8.349 8.349 8.212 0.137 RESID 79 (W): N 115.554 115.554 119.810 -4.256 RESID 79 (W): HA 4.315 4.315 4.489 -0.174 RESID 79 (W): C 178.135 178.135 176.123 2.012 RESID 79 (W): CA 54.664 54.664 57.726 -3.062 RESID 79 (W): CB 26.956 26.956 31.026 -4.069 RESID 79 (W): H 7.492 7.492 7.695 -0.203 RESID 80 (M): N 123.060 123.060 116.049 7.011 RESID 80 (M): HA 4.677 4.677 5.240 -0.563 RESID 80 (M): C 179.026 179.026 176.803 2.223 RESID 80 (M): CA 58.410 58.410 55.816 2.594 RESID 80 (M): CB 32.136 32.136 33.929 -1.793 RESID 80 (M): H 7.570 7.570 8.075 -0.505 RESID 81 (G): N 112.489 112.489 111.305 1.184 RESID 81 (G): C 176.316 176.316 174.197 2.119 RESID 81 (G): CA 45.856 45.856 44.949 0.907 RESID 81 (G): H 9.025 9.025 9.172 -0.147 RESID 82 (T): N 110.515 110.515 113.800 -3.285 RESID 82 (T): HA 4.925 4.925 4.358 0.567 RESID 82 (T): C 175.233 175.233 173.922 1.311 RESID 82 (T): CA 61.666 61.666 61.248 0.418 RESID 82 (T): CB 72.105 72.105 70.448 1.657 RESID 82 (T): H 8.201 8.201 7.417 0.784 RESID 83 (E): N 117.578 117.578 121.975 -4.397 RESID 83 (E): HA 5.304 5.304 5.255 0.049 RESID 83 (E): C 175.305 175.305 175.234 0.071 RESID 83 (E): CA 54.829 54.829 55.380 -0.551 RESID 83 (E): CB 33.779 33.779 33.155 0.624 RESID 83 (E): H 8.098 8.098 8.516 -0.418 RESID 84 (I): N 122.729 122.729 123.207 -0.478 RESID 84 (I): HA 4.844 4.844 4.765 0.079 RESID 84 (I): C 175.731 175.731 174.230 1.501 RESID 84 (I): CA 59.132 59.132 59.980 -0.848 RESID 84 (I): CB 41.465 41.465 41.276 0.189 RESID 84 (I): H 9.191 9.191 9.170 0.021 RESID 85 (S): N 119.684 119.684 119.759 -0.075 RESID 85 (S): HA 5.269 5.269 5.127 0.142 RESID 85 (S): C 173.140 173.140 172.838 0.302 RESID 85 (S): CA 55.616 55.616 55.815 -0.199 RESID 85 (S): CB 66.396 66.396 65.017 1.379 RESID 85 (S): H 8.264 8.264 8.587 -0.323 RESID 86 (F): N 120.734 120.734 124.690 -3.956 RESID 86 (F): HA 4.808 4.808 5.234 -0.426 RESID 86 (F): C 175.882 175.882 174.364 1.518 RESID 86 (F): CA 56.145 56.145 56.276 -0.131 RESID 86 (F): CB 41.089 41.089 40.547 0.542 RESID 86 (F): H 9.202 9.202 9.333 -0.131 RESID 87 (Q): N 120.452 120.452 124.503 -4.051 RESID 87 (Q): HA 5.421 5.421 5.240 0.181 RESID 87 (Q): C 176.561 176.561 174.474 2.087 RESID 87 (Q): CA 53.950 53.950 53.990 -0.040 RESID 87 (Q): CB 30.701 30.701 31.514 -0.813 RESID 87 (Q): H 8.663 8.663 9.009 -0.346 RESID 88 (L): N 126.610 126.610 129.182 -2.572 RESID 88 (L): HA 5.450 5.450 5.246 0.204 RESID 88 (L): C 178.015 178.015 177.084 0.931 RESID 88 (L): CA 54.286 54.286 54.069 0.217 RESID 88 (L): CB 41.965 41.965 43.251 -1.286 RESID 88 (L): H 9.315 9.315 8.748 0.567 RESID 89 (E): N 123.568 123.568 123.836 -0.268 RESID 89 (E): HA 4.792 4.792 4.720 0.072 RESID 89 (E): C 176.006 176.006 175.567 0.439 RESID 89 (E): CA 55.458 55.458 54.783 0.675 RESID 89 (E): CB 32.625 32.625 32.825 -0.200 RESID 89 (E): H 8.862 8.862 9.094 -0.232 RESID 90 (T): N 124.266 124.266 121.825 2.441 RESID 90 (T): HA 4.828 4.828 4.053 0.775 RESID 90 (T): C 175.572 175.572 174.078 1.494 RESID 90 (T): CA 63.397 63.397 63.657 -0.260 RESID 90 (T): CB 69.628 69.628 69.228 0.400 RESID 90 (T): H 9.120 9.120 8.567 0.553 RESID 91 (V): N 125.506 125.506 126.563 -1.057 RESID 91 (V): HA 4.497 4.497 4.127 0.370 RESID 91 (V): C 176.665 176.665 175.216 1.449 RESID 91 (V): CA 61.191 61.191 59.912 1.279 RESID 91 (V): CB 33.502 33.502 33.062 0.440 RESID 91 (V): H 8.729 8.729 8.291 0.438 RESID 92 (E): C 177.778 177.778 176.874 0.904 RESID 93 (N): N 115.899 115.899 115.061 0.838 RESID 93 (N): C 174.644 174.644 175.257 -0.613 RESID 93 (N): H 8.372 8.372 8.281 0.091 RESID 94 (Q): N 114.412 114.412 116.842 -2.430 RESID 94 (Q): HA 4.618 4.618 4.563 0.055 RESID 94 (Q): C 173.810 173.810 174.034 -0.224 RESID 94 (Q): CA 54.663 54.663 54.629 0.034 RESID 94 (Q): CB 29.779 29.779 32.714 -2.935 RESID 94 (Q): H 7.505 7.505 7.663 -0.158 RESID 95 (T): N 117.223 117.223 116.693 0.530 RESID 95 (T): HA 4.889 4.889 4.899 -0.010 RESID 95 (T): C 175.599 175.599 173.511 2.088 RESID 95 (T): CA 61.633 61.633 61.777 -0.144 RESID 95 (T): CB 70.071 70.071 70.846 -0.775 RESID 95 (T): H 8.975 8.975 8.700 0.275 RESID 96 (F): N 125.360 125.360 125.838 -0.478 RESID 96 (F): HA 4.732 4.732 5.012 -0.280 RESID 96 (F): C 176.859 176.859 175.193 1.666 RESID 96 (F): CA 58.180 58.180 54.653 3.527 RESID 96 (F): CB 40.094 40.094 40.165 -0.071 RESID 96 (F): H 9.499 9.499 9.332 0.167 RESID 97 (V): N 122.027 122.027 124.170 -2.143 RESID 97 (V): HA 4.517 4.517 4.416 0.101 RESID 97 (V): C 175.876 175.876 175.210 0.666 RESID 97 (V): CA 61.363 61.363 61.717 -0.354 RESID 97 (V): CB 32.379 32.379 32.867 -0.488 RESID 97 (V): H 9.394 9.394 9.276 0.118 RESID 98 (R): N 126.680 126.680 127.322 -0.642 RESID 98 (R): HA 4.191 4.191 5.062 -0.871 RESID 98 (R): C 176.185 176.185 174.771 1.414 RESID 98 (R): CA 54.801 54.801 54.781 0.020 RESID 98 (R): CB 29.500 29.500 31.975 -2.475 RESID 98 (R): H 9.245 9.245 9.281 -0.036 RESID 99 (F): N 131.125 131.125 128.270 2.855 RESID 99 (F): HA 4.872 4.872 5.141 -0.269 RESID 99 (F): C 174.793 174.793 173.703 1.090 RESID 99 (F): CA 55.727 55.727 55.987 -0.260 RESID 99 (F): CB 42.571 42.571 42.346 0.225 RESID 99 (F): H 8.723 8.723 9.263 -0.540 RESID 100 (T): N 124.512 124.512 125.634 -1.122 RESID 100 (T): HA 5.062 5.062 5.073 -0.011 RESID 100 (T): C 173.105 173.105 172.049 1.056 RESID 100 (T): CA 59.971 59.971 60.571 -0.600 RESID 100 (T): CB 71.127 71.127 70.712 0.415 RESID 100 (T): H 8.020 8.020 8.065 -0.045 RESID 101 (H): N 127.719 127.719 127.584 0.135 RESID 101 (H): HA 5.043 5.043 5.267 -0.224 RESID 101 (H): C 176.440 176.440 174.255 2.185 RESID 101 (H): CA 52.905 52.905 53.460 -0.555 RESID 101 (H): CB 32.335 32.335 32.081 0.254 RESID 101 (H): H 8.714 8.714 8.399 0.315 RESID 102 (S): N 121.048 121.048 123.749 -2.701 RESID 102 (S): HA 5.023 5.023 4.990 0.033 RESID 102 (S): C 175.564 175.564 174.167 1.397 RESID 102 (S): CA 57.264 57.264 57.002 0.262 RESID 102 (S): CB 66.564 66.564 65.591 0.973 RESID 102 (S): H 9.804 9.804 8.883 0.921 RESID 103 (N): N 110.931 110.931 114.778 -3.847 RESID 103 (N): HA 4.392 4.392 4.400 -0.008 RESID 103 (N): C 176.631 176.631 173.778 2.853 RESID 103 (N): CA 54.386 54.386 54.357 0.029 RESID 103 (N): CB 36.533 36.533 36.546 -0.013 RESID 103 (N): H 8.304 8.304 8.681 -0.377 RESID 104 (W): N 119.944 119.944 118.592 1.352 RESID 104 (W): HA 4.282 4.282 4.795 -0.513 RESID 104 (W): C 179.325 179.325 176.649 2.676 RESID 104 (W): CA 58.316 58.316 56.087 2.229 RESID 104 (W): CB 27.723 27.723 30.870 -3.147 RESID 104 (W): H 8.669 8.669 8.435 0.234 RESID 105 (H): N 121.315 121.315 121.763 -0.448 RESID 105 (H): HA 4.466 4.466 4.313 0.153 RESID 105 (H): C 176.866 176.866 175.082 1.784 RESID 105 (H): CA 59.426 59.426 58.601 0.825 RESID 105 (H): CB 31.018 31.018 30.850 0.168 RESID 105 (H): H 8.919 8.919 8.946 -0.027 RESID 106 (E): N 112.392 112.392 114.562 -2.170 RESID 106 (E): HA 4.529 4.529 4.439 0.090 RESID 106 (E): C 175.482 175.482 175.373 0.109 RESID 106 (E): CA 54.346 54.346 55.400 -1.054 RESID 106 (E): CB 32.316 32.316 31.474 0.842 RESID 106 (E): H 7.800 7.800 7.870 -0.070 RESID 107 (T): N 117.872 117.872 113.093 4.779 RESID 107 (T): HA 4.261 4.261 4.157 0.104 RESID 107 (T): C 175.517 175.517 174.382 1.135 RESID 107 (T): CA 63.456 63.456 62.176 1.280 RESID 107 (T): CB 68.072 68.072 67.589 0.483 RESID 107 (T): H 8.668 8.668 8.366 0.302 RESID 108 (T): N 116.177 116.177 117.433 -1.256 RESID 108 (T): HA 4.720 4.720 4.402 0.318 RESID 108 (T): C 176.376 176.376 175.273 1.103 RESID 108 (T): CA 59.356 59.356 59.741 -0.385 RESID 108 (T): CB 73.275 73.275 70.676 2.599 RESID 108 (T): H 6.802 6.802 7.943 -1.141 RESID 109 (D): C 179.100 179.100 177.972 1.128 RESID 109 (D): CA 57.460 57.460 56.769 0.691 RESID 109 (D): CB 40.168 40.168 40.122 0.046 RESID 110 (F): N 119.151 119.151 117.692 1.459 RESID 110 (F): HA 4.551 4.551 4.569 -0.018 RESID 110 (F): C 179.054 179.054 177.750 1.304 RESID 110 (F): CA 60.711 60.711 59.389 1.322 RESID 110 (F): CB 38.427 38.427 38.229 0.198 RESID 110 (F): H 8.463 8.463 7.505 0.958 RESID 111 (M): N 122.801 122.801 118.482 4.319 RESID 111 (M): HA 3.061 3.061 3.383 -0.322 RESID 111 (M): C 178.661 178.661 178.213 0.448 RESID 111 (M): CA 59.888 59.888 57.253 2.635 RESID 111 (M): CB 31.587 31.587 31.163 0.424 RESID 111 (M): H 8.261 8.261 7.431 0.830 RESID 112 (A): N 121.236 121.236 122.366 -1.130 RESID 112 (A): HA 3.837 3.837 3.899 -0.062 RESID 112 (A): C 179.201 179.201 179.581 -0.380 RESID 112 (A): CA 54.789 54.789 55.115 -0.326 RESID 112 (A): CB 18.163 18.163 18.217 -0.054 RESID 112 (A): H 7.744 7.744 7.771 -0.027 RESID 113 (H): N 116.411 116.411 118.082 -1.671 RESID 113 (H): HA 4.333 4.333 4.277 0.056 RESID 113 (H): C 178.145 178.145 177.667 0.478 RESID 113 (H): CA 60.201 60.201 58.763 1.438 RESID 113 (H): CB 29.841 29.841 30.192 -0.351 RESID 113 (H): H 8.275 8.275 8.310 -0.035 RESID 114 (C): N 114.740 114.740 118.276 -3.536 RESID 114 (C): HA 3.961 3.961 4.351 -0.390 RESID 114 (C): C 177.431 177.431 176.725 0.706 RESID 114 (C): CA 63.491 63.491 63.767 -0.276 RESID 114 (C): CB 26.608 26.608 27.963 -1.355 RESID 114 (C): H 8.456 8.456 8.588 -0.132 RESID 115 (N): N 120.985 120.985 117.755 3.230 RESID 115 (N): HA 4.709 4.709 4.484 0.225 RESID 115 (N): C 179.521 179.521 177.662 1.859 RESID 115 (N): CA 58.086 58.086 56.308 1.778 RESID 115 (N): CB 38.919 38.919 38.242 0.677 RESID 115 (N): H 8.983 8.983 8.459 0.524 RESID 116 (T): N 119.651 119.651 117.585 2.066 RESID 116 (T): HA 4.227 4.227 3.837 0.390 RESID 116 (T): C 177.405 177.405 176.310 1.095 RESID 116 (T): CA 67.150 67.150 67.138 0.012 RESID 116 (T): CB 68.365 68.365 68.767 -0.402 RESID 116 (T): H 8.704 8.704 8.194 0.510 RESID 117 (K): N 121.343 121.343 121.621 -0.278 RESID 117 (K): HA 4.280 4.280 3.499 0.781 RESID 117 (K): C 180.250 180.250 178.271 1.979 RESID 117 (K): CA 57.102 57.102 59.233 -2.131 RESID 117 (K): CB 30.486 30.486 31.927 -1.441 RESID 117 (K): H 9.148 9.148 7.883 1.265 RESID 118 (W): N 117.603 117.603 119.515 -1.912 RESID 118 (W): HA 4.880 4.880 3.948 0.932 RESID 118 (W): C 180.118 180.118 178.015 2.103 RESID 118 (W): CA 59.768 59.768 60.111 -0.343 RESID 118 (W): CB 30.516 30.516 29.043 1.473 RESID 118 (W): H 9.212 9.212 8.107 1.105 RESID 119 (A): N 117.358 117.358 122.066 -4.708 RESID 119 (A): HA 3.423 3.423 3.554 -0.131 RESID 119 (A): C 179.726 179.726 179.228 0.498 RESID 119 (A): CA 55.525 55.525 54.954 0.571 RESID 119 (A): CB 18.390 18.390 17.777 0.613 RESID 119 (A): H 7.132 7.132 7.749 -0.617 RESID 120 (V): N 112.004 112.004 118.676 -6.672 RESID 120 (V): H 7.188 7.188 7.383 -0.195 RESID 121 (F): HA 5.065 5.065 3.885 1.180 RESID 121 (F): C 178.810 178.810 177.823 0.987 RESID 121 (F): CA 61.666 61.666 59.262 2.404 RESID 121 (F): CB 37.803 37.803 37.140 0.663 RESID 122 (L): N 121.854 121.854 119.617 2.237 RESID 122 (L): HA 4.001 4.001 3.784 0.217 RESID 122 (L): C 180.149 180.149 178.683 1.466 RESID 122 (L): CA 57.579 57.579 57.740 -0.161 RESID 122 (L): CB 39.674 39.674 41.644 -1.970 RESID 122 (L): H 8.598 8.598 7.952 0.646 RESID 123 (L): N 120.284 120.284 119.303 0.981 RESID 123 (L): HA 4.010 4.010 3.741 0.269 RESID 123 (L): C 179.701 179.701 179.041 0.660 RESID 123 (L): CA 57.891 57.891 58.438 -0.547 RESID 123 (L): CB 40.233 40.233 41.181 -0.947 RESID 123 (L): H 8.154 8.154 8.202 -0.048 RESID 124 (S): N 113.478 113.478 114.706 -1.228 RESID 124 (S): HA 4.586 4.586 4.204 0.382 RESID 124 (S): C 177.749 177.749 176.655 1.094 RESID 124 (S): CA 60.660 60.660 61.611 -0.951 RESID 124 (S): CB 62.601 62.601 63.193 -0.592 RESID 124 (S): H 7.537 7.537 7.931 -0.394 RESID 125 (L): N 120.955 120.955 122.707 -1.752 RESID 125 (L): HA 3.666 3.666 3.558 0.108 RESID 125 (L): C 177.940 177.940 177.935 0.005 RESID 125 (L): CA 58.522 58.522 57.437 1.085 RESID 125 (L): CB 39.723 39.723 41.405 -1.682 RESID 125 (L): H 8.021 8.021 7.532 0.489 RESID 126 (K): N 118.428 118.428 118.899 -0.471 RESID 126 (K): HA 4.571 4.571 3.959 0.612 RESID 126 (K): C 178.885 178.885 178.311 0.574 RESID 126 (K): CA 60.166 60.166 59.799 0.367 RESID 126 (K): CB 33.096 33.096 32.346 0.750 RESID 126 (K): H 7.899 7.899 7.925 -0.026 RESID 127 (D): N 119.536 119.536 119.619 -0.083 RESID 127 (D): HA 4.533 4.533 4.555 -0.022 RESID 127 (D): C 180.864 180.864 178.458 2.406 RESID 127 (D): CA 57.746 57.746 56.830 0.916 RESID 127 (D): CB 39.836 39.836 40.515 -0.679 RESID 127 (D): H 8.620 8.620 7.987 0.633 RESID 128 (A): N 123.280 123.280 122.541 0.739 RESID 128 (A): HA 3.727 3.727 4.221 -0.494 RESID 128 (A): C 181.336 181.336 179.438 1.898 RESID 128 (A): CA 55.520 55.520 55.479 0.041 RESID 128 (A): CB 17.148 17.148 18.717 -1.569 RESID 128 (A): H 9.439 9.439 8.469 0.970 RESID 129 (L): N 115.298 115.298 116.877 -1.579 RESID 129 (L): HA 4.205 4.205 4.179 0.026 RESID 129 (L): C 179.484 179.484 178.858 0.626 RESID 129 (L): CA 55.652 55.652 57.285 -1.633 RESID 129 (L): CB 41.519 41.519 42.126 -0.607 RESID 129 (L): H 7.664 7.664 7.329 0.335 RESID 130 (E): N 117.821 117.821 117.768 0.053 RESID 130 (E): HA 4.298 4.298 4.180 0.118 RESID 130 (E): C 179.567 179.567 178.205 1.362 RESID 130 (E): CA 58.884 58.884 58.718 0.166 RESID 130 (E): CB 30.801 30.801 30.341 0.460 RESID 130 (E): H 8.605 8.605 7.972 0.633 RESID 131 (I): N 112.140 112.140 116.501 -4.361 RESID 131 (I): HA 4.714 4.714 4.198 0.516 RESID 131 (I): C 178.233 178.233 177.186 1.047 RESID 131 (I): CA 60.993 60.993 62.398 -1.405 RESID 131 (I): CB 39.576 39.576 39.977 -0.401 RESID 131 (I): H 8.552 8.552 7.910 0.642 RESID 132 (G): N 108.998 108.998 107.255 1.743 RESID 132 (G): C 174.957 174.957 173.129 1.828 RESID 132 (G): CA 46.079 46.079 44.696 1.383 RESID 132 (G): H 7.269 7.269 8.329 -1.060 RESID 133 (K): N 120.920 120.920 121.502 -0.582 RESID 133 (K): HA 4.652 4.652 4.656 -0.004 RESID 133 (K): C 175.857 175.857 175.445 0.412 RESID 133 (K): CA 55.761 55.761 55.554 0.207 RESID 133 (K): CB 33.965 33.965 34.298 -0.333 RESID 133 (K): H 7.024 7.024 7.671 -0.647 N HA C CA CB H RESID 3 (N): -3.942 -0.028 0.928 -0.067 -0.874 -0.029 RESID 4 (I): 0.697 -0.190 0.350 0.406 1.040 -0.150 RESID 5 (N): -1.586 0.374 0.155 0.588 2.055 -0.675 RESID 6 (H): -5.461 0.369 4.171 0.186 4.476 0.485 RESID 7 (R): -1.291 -0.570 0.476 1.526 0.264 0.950 RESID 8 (I): -5.193 ----- ----- ----- ----- -0.459 RESID 10 (I): -3.326 -0.631 1.868 -0.566 -1.328 -0.240 RESID 11 (K): 6.368 0.167 0.006 -1.216 -1.504 1.590 RESID 12 (A): 0.432 -0.155 0.967 -0.664 -0.190 -0.187 RESID 13 (S): 1.780 -0.209 0.169 -0.203 -0.297 -0.042 RESID 14 (P): ----- -0.174 0.431 -0.096 -0.418 ----- RESID 15 (E): -0.984 -0.144 1.494 0.136 -0.593 0.174 RESID 16 (K): 0.197 -0.110 1.963 -0.981 -0.710 -0.307 RESID 17 (I): -0.119 -0.329 0.013 -0.406 -0.668 -0.233 RESID 18 (Y): -0.740 -0.225 3.363 0.600 0.798 0.877 RESID 19 (Q): 1.740 -0.036 0.297 0.844 -0.721 -0.086 RESID 20 (A): 0.418 -0.081 -1.870 -0.826 -0.924 -0.542 RESID 21 (L): -2.776 -0.699 1.082 -1.304 2.009 -0.495 RESID 22 (T): -7.551 0.134 0.765 -0.458 1.789 -0.554 RESID 23 (T): -4.261 0.337 -0.177 -1.378 0.798 -0.395 RESID 24 (D): 3.313 -0.045 1.557 0.821 -0.229 0.466 RESID 25 (D): -2.254 -0.104 1.354 0.514 0.425 0.083 RESID 26 (G): 1.785 ----- 0.946 1.254 ----- 0.070 RESID 27 (L): 2.412 1.218 2.785 1.910 2.665 1.137 RESID 28 (K): 0.077 0.113 1.733 -1.437 1.644 -0.033 RESID 29 (K): -3.154 0.149 1.476 -0.415 -0.075 0.457 RESID 30 (W): -6.568 0.451 2.585 -0.428 2.094 0.316 RESID 31 (W): 3.990 0.720 -0.385 -0.957 -1.468 -0.049 RESID 32 (T): -2.867 0.500 -3.040 -2.775 -3.018 -1.330 RESID 33 (N): -0.008 -0.056 1.807 -0.266 -1.345 -0.533 RESID 34 (D): 0.678 -0.069 0.493 0.072 -0.639 -1.000 RESID 35 (I): -5.016 -0.235 0.559 0.342 2.150 -1.295 RESID 36 (S): -2.574 -0.173 0.352 0.431 -0.305 -0.842 RESID 37 (G): 2.037 ----- 2.582 -0.285 ----- 0.425 RESID 38 (A): 1.152 -0.261 3.317 1.714 0.058 1.789 RESID 39 (G): 3.267 ----- 0.808 1.988 ----- -0.757 RESID 40 (V): -2.907 -0.160 1.609 0.209 -0.703 0.069 RESID 41 (V): 0.159 0.016 1.076 1.439 -0.028 0.037 RESID 42 (G): 0.199 ----- 1.812 -0.262 ----- 0.423 RESID 43 (S): 0.844 -0.054 -0.771 1.432 -0.426 0.251 RESID 44 (T): -4.591 0.292 -0.381 0.580 -0.178 0.092 RESID 45 (I): -0.954 -0.489 1.728 -0.042 -0.885 0.526 RESID 46 (K): -2.368 -0.329 1.747 1.243 -3.349 -0.055 RESID 47 (F): -1.925 -0.221 3.021 0.479 0.305 -0.354 RESID 48 (R): -3.252 0.094 -0.156 -2.922 1.588 0.162 RESID 49 (F): -5.071 -1.080 -2.263 0.407 -2.769 0.479 RESID 50 (N): 2.807 -0.183 0.990 -0.970 -1.092 0.402 RESID 51 (G): -0.682 ----- 1.535 1.097 ----- 0.200 RESID 52 (G): -1.576 ----- 0.487 -1.163 ----- -0.286 RESID 53 (G): 1.096 ----- -1.765 2.953 ----- 0.453 RESID 54 (P): ----- 0.966 0.940 0.219 0.036 ----- RESID 55 (D): -0.480 0.298 1.518 -1.354 -3.399 -0.813 RESID 56 (F): -4.296 0.201 0.477 0.765 1.464 0.135 RESID 57 (K): -1.729 0.498 2.170 -0.930 -0.579 0.474 RESID 58 (V): -1.156 0.198 2.181 0.573 -0.083 0.474 RESID 59 (T): 0.506 0.233 2.322 0.432 -0.340 0.146 RESID 60 (K): 1.977 -0.125 0.186 1.287 -0.879 0.134 RESID 61 (L): -0.967 0.384 1.711 0.328 0.400 -0.253 RESID 62 (I): -0.413 0.155 0.902 0.854 -1.386 0.290 RESID 63 (P): ----- -0.726 ----- ----- 0.190 ----- RESID 64 (N): -3.264 -0.328 -0.171 1.290 -0.285 -2.505 RESID 65 (K): -0.286 0.375 1.963 1.576 1.913 0.410 RESID 66 (T): -3.416 0.025 0.999 0.997 1.491 0.880 RESID 67 (V): 0.382 -0.074 1.647 1.386 0.591 -0.318 RESID 68 (C): -3.125 0.129 0.108 -0.375 1.989 0.130 RESID 69 (W): -1.273 0.747 2.756 -1.467 3.489 0.047 RESID 70 (Q): 2.395 0.048 1.754 0.473 0.081 0.824 RESID 71 (H): 1.236 -1.074 1.739 4.785 -0.650 0.064 RESID 72 (A): 4.614 -0.038 1.367 -0.741 -0.726 -0.043 RESID 73 (G): -0.924 ----- 1.749 0.115 ----- -0.381 RESID 74 (N): -1.529 0.344 0.585 -0.020 0.951 -0.332 RESID 75 (M): -1.700 0.360 1.535 -0.306 3.849 1.067 RESID 76 (P): ----- 0.399 1.558 -0.294 0.346 ----- RESID 77 (E): 4.028 -0.212 4.077 1.591 -0.279 0.369 RESID 78 (S): -1.263 0.276 0.734 -0.087 0.546 0.137 RESID 79 (W): -4.256 -0.174 2.012 -3.062 -4.069 -0.203 RESID 80 (M): 7.011 -0.563 2.223 2.594 -1.793 -0.505 RESID 81 (G): 1.184 ----- 2.119 0.907 ----- -0.147 RESID 82 (T): -3.285 0.567 1.311 0.418 1.657 0.784 RESID 83 (E): -4.397 0.049 0.071 -0.551 0.624 -0.418 RESID 84 (I): -0.478 0.079 1.501 -0.848 0.189 0.021 RESID 85 (S): -0.075 0.142 0.302 -0.199 1.379 -0.323 RESID 86 (F): -3.956 -0.426 1.518 -0.131 0.542 -0.131 RESID 87 (Q): -4.051 0.181 2.087 -0.040 -0.813 -0.346 RESID 88 (L): -2.572 0.204 0.931 0.217 -1.286 0.567 RESID 89 (E): -0.268 0.072 0.439 0.675 -0.200 -0.232 RESID 90 (T): 2.441 0.775 1.494 -0.260 0.400 0.553 RESID 91 (V): -1.057 0.370 1.449 1.279 0.440 0.438 RESID 92 (E): ----- ----- 0.904 ----- ----- ----- RESID 93 (N): 0.838 ----- -0.613 ----- ----- 0.091 RESID 94 (Q): -2.430 0.055 -0.224 0.034 -2.935 -0.158 RESID 95 (T): 0.530 -0.010 2.088 -0.144 -0.775 0.275 RESID 96 (F): -0.478 -0.280 1.666 3.527 -0.071 0.167 RESID 97 (V): -2.143 0.101 0.666 -0.354 -0.488 0.118 RESID 98 (R): -0.642 -0.871 1.414 0.020 -2.475 -0.036 RESID 99 (F): 2.855 -0.269 1.090 -0.260 0.225 -0.540 RESID 100 (T): -1.122 -0.011 1.056 -0.600 0.415 -0.045 RESID 101 (H): 0.135 -0.224 2.185 -0.555 0.254 0.315 RESID 102 (S): -2.701 0.033 1.397 0.262 0.973 0.921 RESID 103 (N): -3.847 -0.008 2.853 0.029 -0.013 -0.377 RESID 104 (W): 1.352 -0.513 2.676 2.229 -3.147 0.234 RESID 105 (H): -0.448 0.153 1.784 0.825 0.168 -0.027 RESID 106 (E): -2.170 0.090 0.109 -1.054 0.842 -0.070 RESID 107 (T): 4.779 0.104 1.135 1.280 0.483 0.302 RESID 108 (T): -1.256 0.318 1.103 -0.385 2.599 -1.141 RESID 109 (D): ----- ----- 1.128 0.691 0.046 ----- RESID 110 (F): 1.459 -0.018 1.304 1.322 0.198 0.958 RESID 111 (M): 4.319 -0.322 0.448 2.635 0.424 0.830 RESID 112 (A): -1.130 -0.062 -0.380 -0.326 -0.054 -0.027 RESID 113 (H): -1.671 0.056 0.478 1.438 -0.351 -0.035 RESID 114 (C): -3.536 -0.390 0.706 -0.276 -1.355 -0.132 RESID 115 (N): 3.230 0.225 1.859 1.778 0.677 0.524 RESID 116 (T): 2.066 0.390 1.095 0.012 -0.402 0.510 RESID 117 (K): -0.278 0.781 1.979 -2.131 -1.441 1.265 RESID 118 (W): -1.912 0.932 2.103 -0.343 1.473 1.105 RESID 119 (A): -4.708 -0.131 0.498 0.571 0.613 -0.617 RESID 120 (V): -6.672 ----- ----- ----- ----- -0.195 RESID 121 (F): ----- 1.180 0.987 2.404 0.663 ----- RESID 122 (L): 2.237 0.217 1.466 -0.161 -1.970 0.646 RESID 123 (L): 0.981 0.269 0.660 -0.547 -0.947 -0.048 RESID 124 (S): -1.228 0.382 1.094 -0.951 -0.592 -0.394 RESID 125 (L): -1.752 0.108 0.005 1.085 -1.682 0.489 RESID 126 (K): -0.471 0.612 0.574 0.367 0.750 -0.026 RESID 127 (D): -0.083 -0.022 2.406 0.916 -0.679 0.633 RESID 128 (A): 0.739 -0.494 1.898 0.041 -1.569 0.970 RESID 129 (L): -1.579 0.026 0.626 -1.633 -0.607 0.335 RESID 130 (E): 0.053 0.118 1.362 0.166 0.460 0.633 RESID 131 (I): -4.361 0.516 1.047 -1.405 -0.401 0.642 RESID 132 (G): 1.743 ----- 1.828 1.383 ----- -1.060 RESID 133 (K): -0.582 -0.004 0.412 0.207 -0.333 -0.647 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 124 Average Difference: 0.776 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 136 Average Difference: -0.078 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.573 ppm Count: 128 Average Difference: -1.118 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 126 Average Difference: -0.203 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 117 Average Difference: 0.029 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 124 Average Difference: -0.067 +/- 0.602 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.617 -4.826 RESID 2 (V): HA 4.446 4.446 4.383 0.063 RESID 2 (V): C 174.276 174.276 174.389 -0.113 RESID 2 (V): CA 60.702 60.702 62.084 -1.382 RESID 2 (V): CB 35.163 35.163 32.897 2.267 RESID 2 (V): H 8.851 8.851 8.624 0.227 RESID 3 (N): N 117.814 117.814 122.751 -4.937 RESID 3 (N): HA 5.451 5.451 5.617 -0.166 RESID 3 (N): C 175.197 175.197 174.279 0.918 RESID 3 (N): CA 51.458 51.458 51.737 -0.279 RESID 3 (N): CB 41.180 41.180 41.990 -0.810 RESID 3 (N): H 8.262 8.262 8.511 -0.249 RESID 4 (I): N 121.231 121.231 120.783 0.448 RESID 4 (I): HA 3.962 3.962 4.248 -0.286 RESID 4 (I): C 175.278 175.278 174.831 0.447 RESID 4 (I): CA 61.011 61.011 60.325 0.686 RESID 4 (I): CB 40.337 40.337 40.439 -0.102 RESID 4 (I): H 8.533 8.533 8.889 -0.356 RESID 5 (N): N 125.228 125.228 126.007 -0.779 RESID 5 (N): HA 5.566 5.566 5.413 0.153 RESID 5 (N): C 174.061 174.061 174.083 -0.022 RESID 5 (N): CA 52.660 52.660 51.857 0.803 RESID 5 (N): CB 41.661 41.661 40.471 1.190 RESID 5 (N): H 8.109 8.109 8.638 -0.529 RESID 6 (H): N 120.724 120.724 122.932 -2.208 RESID 6 (H): HA 5.285 5.285 4.979 0.306 RESID 6 (H): C 177.102 177.102 173.853 3.249 RESID 6 (H): CA 55.626 55.626 55.224 0.402 RESID 6 (H): CB 38.564 38.564 33.409 5.155 RESID 6 (H): H 9.450 9.450 9.216 0.234 RESID 7 (R): N 124.674 124.674 121.714 2.960 RESID 7 (R): HA 4.839 4.839 5.243 -0.404 RESID 7 (R): C 174.633 174.633 174.903 -0.270 RESID 7 (R): CA 56.600 56.600 55.156 1.444 RESID 7 (R): CB 33.582 33.582 33.755 -0.173 RESID 7 (R): H 8.973 8.973 8.766 0.207 RESID 8 (I): N 120.886 120.886 122.892 -2.006 RESID 8 (I): H 8.405 8.405 8.560 -0.155 RESID 10 (I): N 120.117 120.117 122.971 -2.854 RESID 10 (I): HA 3.683 3.683 4.394 -0.711 RESID 10 (I): C 177.081 177.081 175.135 1.946 RESID 10 (I): CA 59.803 59.803 60.304 -0.501 RESID 10 (I): CB 40.775 40.775 41.689 -0.914 RESID 10 (I): H 8.604 8.604 8.675 -0.071 RESID 11 (K): N 133.535 133.535 127.627 5.908 RESID 11 (K): HA 4.491 4.491 4.289 0.202 RESID 11 (K): C 174.943 174.943 174.928 0.015 RESID 11 (K): CA 55.104 55.104 56.283 -1.179 RESID 11 (K): CB 29.081 29.081 30.601 -1.520 RESID 11 (K): H 10.550 10.550 9.012 1.538 RESID 12 (A): N 123.135 123.135 122.484 0.651 RESID 12 (A): HA 4.521 4.521 4.657 -0.136 RESID 12 (A): C 176.178 176.178 175.461 0.717 RESID 12 (A): CA 50.764 50.764 51.182 -0.418 RESID 12 (A): CB 22.027 22.027 21.912 0.115 RESID 12 (A): H 7.933 7.933 8.088 -0.155 RESID 13 (S): N 116.710 116.710 116.474 0.236 RESID 13 (S): HA 4.588 4.588 4.581 0.007 RESID 13 (S): C 174.197 174.197 174.776 -0.579 RESID 13 (S): CA 56.147 56.147 56.331 -0.184 RESID 13 (S): CB 62.656 62.656 63.821 -1.165 RESID 13 (S): H 8.492 8.492 8.540 -0.048 RESID 14 (P): HA 4.052 4.052 4.266 -0.214 RESID 14 (P): C 178.833 178.833 178.552 0.281 RESID 14 (P): CA 65.547 65.547 65.053 0.494 RESID 14 (P): CB 31.309 31.309 31.882 -0.573 RESID 15 (E): N 116.821 116.821 119.718 -2.897 RESID 15 (E): HA 4.268 4.268 4.418 -0.150 RESID 15 (E): C 180.574 180.574 179.039 1.535 RESID 15 (E): CA 59.665 59.665 59.629 0.036 RESID 15 (E): CB 28.604 28.604 29.044 -0.440 RESID 15 (E): H 8.821 8.821 8.572 0.249 RESID 16 (K): N 120.446 120.446 119.966 0.480 RESID 16 (K): HA 4.031 4.031 4.114 -0.083 RESID 16 (K): C 181.277 181.277 179.240 2.037 RESID 16 (K): CA 58.732 58.732 59.581 -0.850 RESID 16 (K): CB 31.917 31.917 32.613 -0.696 RESID 16 (K): H 7.634 7.634 7.856 -0.222 RESID 17 (I): N 120.100 120.100 120.053 0.047 RESID 17 (I): HA 3.430 3.430 3.585 -0.155 RESID 17 (I): C 177.873 177.873 177.545 0.328 RESID 17 (I): CA 65.049 65.049 65.201 -0.152 RESID 17 (I): CB 37.569 37.569 38.115 -0.546 RESID 17 (I): H 7.797 7.797 7.943 -0.146 RESID 18 (Y): N 119.139 119.139 120.143 -1.004 RESID 18 (Y): HA 3.763 3.763 3.826 -0.063 RESID 18 (Y): C 181.847 181.847 177.735 4.112 RESID 18 (Y): CA 62.676 62.676 62.087 0.589 RESID 18 (Y): CB 39.206 39.206 38.284 0.922 RESID 18 (Y): H 9.072 9.072 8.086 0.986 RESID 19 (Q): N 120.579 120.579 117.806 2.773 RESID 19 (Q): HA 3.875 3.875 3.824 0.051 RESID 19 (Q): C 178.871 178.871 178.741 0.130 RESID 19 (Q): CA 59.607 59.607 58.627 0.980 RESID 19 (Q): CB 28.182 28.182 28.851 -0.669 RESID 19 (Q): H 8.330 8.330 8.253 0.077 RESID 20 (A): N 121.903 121.903 121.708 0.195 RESID 20 (A): HA 4.126 4.126 4.244 -0.118 RESID 20 (A): C 177.058 177.058 178.977 -1.919 RESID 20 (A): CA 54.070 54.070 54.997 -0.927 RESID 20 (A): CB 17.938 17.938 18.537 -0.599 RESID 20 (A): H 7.451 7.451 8.001 -0.550 RESID 21 (L): N 112.471 112.471 113.124 -0.653 RESID 21 (L): HA 3.821 3.821 4.403 -0.582 RESID 21 (L): C 178.910 178.910 177.780 1.130 RESID 21 (L): CA 54.502 54.502 55.780 -1.278 RESID 21 (L): CB 44.211 44.211 42.275 1.936 RESID 21 (L): H 7.061 7.061 7.308 -0.247 RESID 22 (T): N 100.722 100.722 106.835 -6.113 RESID 22 (T): HA 4.558 4.558 4.539 0.019 RESID 22 (T): C 175.792 175.792 174.847 0.945 RESID 22 (T): CA 61.081 61.081 61.371 -0.290 RESID 22 (T): CB 71.747 71.747 70.195 1.552 RESID 22 (T): H 7.069 7.069 7.389 -0.320 RESID 23 (T): N 109.777 109.777 112.596 -2.819 RESID 23 (T): HA 4.893 4.893 4.695 0.198 RESID 23 (T): C 174.449 174.449 174.459 -0.010 RESID 23 (T): CA 58.343 58.343 59.209 -0.866 RESID 23 (T): CB 72.836 72.836 72.280 0.556 RESID 23 (T): H 7.308 7.308 7.641 -0.333 RESID 24 (D): N 126.109 126.109 123.692 2.417 RESID 24 (D): HA 4.236 4.236 4.358 -0.122 RESID 24 (D): C 179.062 179.062 177.814 1.248 RESID 24 (D): CA 58.272 58.272 58.262 0.010 RESID 24 (D): CB 39.782 39.782 40.107 -0.325 RESID 24 (D): H 9.248 9.248 9.006 0.242 RESID 25 (D): N 114.688 114.688 117.538 -2.850 RESID 25 (D): HA 4.270 4.270 4.425 -0.155 RESID 25 (D): C 179.453 179.453 178.060 1.393 RESID 25 (D): CA 57.105 57.105 56.659 0.446 RESID 25 (D): CB 40.404 40.404 40.107 0.297 RESID 25 (D): H 8.640 8.640 8.525 0.115 RESID 26 (G): N 108.020 108.020 106.364 1.656 RESID 26 (G): C 176.629 176.629 176.756 -0.127 RESID 26 (G): CA 47.412 47.412 46.343 1.069 RESID 26 (G): H 7.756 7.756 7.739 0.017 RESID 27 (L): N 124.486 124.486 123.348 1.138 RESID 27 (L): HA 4.548 4.548 4.098 0.450 RESID 27 (L): C 180.999 180.999 178.619 2.380 RESID 27 (L): CA 58.155 58.155 57.059 1.097 RESID 27 (L): CB 44.308 44.308 42.014 2.294 RESID 27 (L): H 8.401 8.401 8.298 0.103 RESID 28 (K): N 118.482 118.482 116.970 1.512 RESID 28 (K): HA 4.265 4.265 4.389 -0.124 RESID 28 (K): C 179.269 179.269 178.128 1.141 RESID 28 (K): CA 56.947 56.947 57.827 -0.880 RESID 28 (K): CB 33.645 33.645 31.989 1.656 RESID 28 (K): H 7.864 7.864 7.940 -0.076 RESID 29 (K): N 113.309 113.309 118.131 -4.822 RESID 29 (K): HA 4.195 4.195 4.203 -0.008 RESID 29 (K): C 178.869 178.869 177.447 1.422 RESID 29 (K): CA 57.826 57.826 58.494 -0.668 RESID 29 (K): CB 32.849 32.849 33.324 -0.475 RESID 29 (K): H 7.666 7.666 7.640 0.026 RESID 30 (W): N 108.469 108.469 116.151 -7.682 RESID 30 (W): HA 5.260 5.260 4.945 0.315 RESID 30 (W): C 176.975 176.975 175.604 1.371 RESID 30 (W): CA 55.592 55.592 56.497 -0.905 RESID 30 (W): CB 31.448 31.448 29.850 1.598 RESID 30 (W): H 7.427 7.427 7.200 0.227 RESID 31 (W): N 124.489 124.489 122.013 2.476 RESID 31 (W): HA 5.231 5.231 4.244 0.987 RESID 31 (W): C 175.907 175.907 175.898 0.009 RESID 31 (W): CA 56.687 56.687 58.480 -1.794 RESID 31 (W): CB 28.988 28.988 29.836 -0.848 RESID 31 (W): H 7.525 7.525 7.312 0.213 RESID 32 (T): N 107.670 107.670 109.432 -1.762 RESID 32 (T): HA 5.064 5.064 4.455 0.609 RESID 32 (T): C 171.071 171.071 173.313 -2.242 RESID 32 (T): CA 57.486 57.486 60.658 -3.172 RESID 32 (T): CB 67.302 67.302 69.782 -2.480 RESID 32 (T): H 6.582 6.582 7.241 -0.659 RESID 33 (N): N 118.705 118.705 118.541 0.164 RESID 33 (N): HA 4.715 4.715 4.559 0.156 RESID 33 (N): C 176.424 176.424 175.064 1.360 RESID 33 (N): CA 54.187 54.187 54.783 -0.596 RESID 33 (N): CB 37.878 37.878 38.750 -0.872 RESID 33 (N): H 8.281 8.281 8.354 -0.073 RESID 34 (D): N 121.174 121.174 120.963 0.211 RESID 34 (D): HA 4.730 4.730 4.739 -0.009 RESID 34 (D): C 174.163 174.163 173.800 0.363 RESID 34 (D): CA 52.699 52.699 52.725 -0.026 RESID 34 (D): CB 40.440 40.440 40.580 -0.140 RESID 34 (D): H 6.751 6.751 7.960 -1.209 RESID 35 (I): N 120.932 120.932 125.038 -4.106 RESID 35 (I): HA 4.563 4.563 4.775 -0.212 RESID 35 (I): C 175.512 175.512 173.907 1.605 RESID 35 (I): CA 60.429 60.429 60.181 0.248 RESID 35 (I): CB 42.109 42.109 41.672 0.437 RESID 35 (I): H 6.805 6.805 7.686 -0.880 RESID 36 (S): N 117.993 117.993 118.904 -0.911 RESID 36 (S): HA 4.600 4.600 4.945 -0.345 RESID 36 (S): C 174.509 174.509 173.238 1.271 RESID 36 (S): CA 56.936 56.936 57.303 -0.367 RESID 36 (S): CB 65.556 65.556 64.475 1.081 RESID 36 (S): H 7.508 7.508 8.266 -0.758 RESID 37 (G): N 112.153 112.153 113.687 -1.534 RESID 37 (G): C 175.786 175.786 173.200 2.586 RESID 37 (G): CA 44.868 44.868 44.890 -0.022 RESID 37 (G): H 8.914 8.914 9.106 -0.192 RESID 38 (A): N 125.303 125.303 124.604 0.699 RESID 38 (A): HA 3.649 3.649 4.317 -0.668 RESID 38 (A): C 179.569 179.569 176.709 2.860 RESID 38 (A): CA 54.299 54.299 53.297 1.002 RESID 38 (A): CB 17.266 17.266 19.313 -2.047 RESID 38 (A): H 10.037 10.037 8.377 1.660 RESID 39 (G): N 110.076 110.076 110.779 -0.703 RESID 39 (G): C 175.023 175.023 173.826 1.197 RESID 39 (G): CA 45.930 45.930 45.282 0.648 RESID 39 (G): H 6.982 6.982 8.130 -1.148 RESID 40 (V): N 114.196 114.196 116.699 -2.503 RESID 40 (V): HA 4.284 4.284 4.701 -0.417 RESID 40 (V): C 177.795 177.795 174.999 2.796 RESID 40 (V): CA 61.133 61.133 58.797 2.336 RESID 40 (V): CB 32.878 32.878 35.067 -2.189 RESID 40 (V): H 7.857 7.857 7.976 -0.119 RESID 41 (V): N 120.950 120.950 120.775 0.175 RESID 41 (V): HA 3.568 3.568 3.790 -0.222 RESID 41 (V): C 177.788 177.788 177.169 0.619 RESID 41 (V): CA 66.196 66.196 64.659 1.537 RESID 41 (V): CB 31.188 31.188 31.273 -0.086 RESID 41 (V): H 8.469 8.469 8.344 0.125 RESID 42 (G): N 116.155 116.155 115.888 0.267 RESID 42 (G): C 176.032 176.032 174.852 1.180 RESID 42 (G): CA 44.392 44.392 44.785 -0.393 RESID 42 (G): H 9.266 9.266 9.049 0.217 RESID 43 (S): N 118.352 118.352 118.331 0.021 RESID 43 (S): HA 4.385 4.385 4.568 -0.183 RESID 43 (S): C 173.302 173.302 173.890 -0.588 RESID 43 (S): CA 59.910 59.910 60.099 -0.189 RESID 43 (S): CB 63.931 63.931 64.281 -0.350 RESID 43 (S): H 8.408 8.408 8.257 0.151 RESID 44 (T): N 118.418 118.418 118.853 -0.435 RESID 44 (T): HA 4.815 4.815 4.578 0.237 RESID 44 (T): C 173.450 173.450 173.713 -0.263 RESID 44 (T): CA 62.444 62.444 61.586 0.858 RESID 44 (T): CB 69.663 69.663 70.236 -0.573 RESID 44 (T): H 8.386 8.386 8.491 -0.105 RESID 45 (I): N 127.861 127.861 128.149 -0.288 RESID 45 (I): HA 3.838 3.838 4.177 -0.339 RESID 45 (I): C 176.164 176.164 174.648 1.516 RESID 45 (I): CA 60.423 60.423 60.875 -0.452 RESID 45 (I): CB 37.533 37.533 38.913 -1.380 RESID 45 (I): H 9.423 9.423 9.067 0.356 RESID 46 (K): N 125.403 125.403 128.813 -3.410 RESID 46 (K): HA 4.523 4.523 4.864 -0.341 RESID 46 (K): C 176.574 176.574 174.884 1.690 RESID 46 (K): CA 55.626 55.626 55.422 0.204 RESID 46 (K): CB 31.949 31.949 34.516 -2.567 RESID 46 (K): H 8.388 8.388 8.880 -0.492 RESID 47 (F): N 124.081 124.081 128.240 -4.159 RESID 47 (F): HA 4.401 4.401 4.674 -0.273 RESID 47 (F): C 177.107 177.107 173.744 3.363 RESID 47 (F): CA 57.154 57.154 56.142 1.012 RESID 47 (F): CB 39.637 39.637 41.916 -2.279 RESID 47 (F): H 8.026 8.026 8.643 -0.617 RESID 48 (R): N 121.376 121.376 127.998 -6.622 RESID 48 (R): HA 4.560 4.560 4.066 0.494 RESID 48 (R): C 175.042 175.042 173.992 1.050 RESID 48 (R): CA 52.582 52.582 56.434 -3.853 RESID 48 (R): CB 32.558 32.558 30.892 1.666 RESID 48 (R): H 8.521 8.521 7.431 1.090 RESID 49 (F): N 121.884 121.884 124.751 -2.867 RESID 49 (F): HA 3.799 3.799 4.574 -0.775 RESID 49 (F): C 175.580 175.580 173.459 2.121 RESID 49 (F): CA 55.306 55.306 56.768 -1.462 RESID 49 (F): CB 37.110 37.110 43.295 -6.185 RESID 49 (F): H 8.649 8.649 8.242 0.407 RESID 50 (N): N 121.994 121.994 125.301 -3.307 RESID 50 (N): HA 4.412 4.412 4.490 -0.078 RESID 50 (N): C 177.277 177.277 175.019 2.258 RESID 50 (N): CA 54.317 54.317 54.165 0.152 RESID 50 (N): CB 37.124 37.124 37.370 -0.245 RESID 50 (N): H 9.296 9.296 8.342 0.954 RESID 51 (G): N 103.211 103.211 111.720 -8.509 RESID 51 (G): C 175.077 175.077 173.954 1.123 RESID 51 (G): CA 45.628 45.628 44.811 0.817 RESID 51 (G): H 8.532 8.532 8.118 0.414 RESID 52 (G): N 106.323 106.323 109.081 -2.758 RESID 52 (G): C 173.770 173.770 174.351 -0.581 RESID 52 (G): CA 43.487 43.487 45.044 -1.557 RESID 52 (G): H 7.215 7.215 7.980 -0.765 RESID 53 (G): N 109.867 109.867 110.375 -0.508 RESID 53 (G): C 169.984 169.984 173.682 -3.698 RESID 53 (G): CA 45.504 45.504 43.614 1.891 RESID 53 (G): H 8.412 8.412 8.436 -0.024 RESID 54 (P): HA 5.363 5.363 4.395 0.968 RESID 54 (P): C 175.960 175.960 175.221 0.739 RESID 54 (P): CA 62.635 62.635 62.329 0.306 RESID 54 (P): CB 33.340 33.340 33.058 0.282 RESID 55 (D): N 118.374 118.374 119.381 -1.007 RESID 55 (D): HA 5.778 5.778 5.491 0.287 RESID 55 (D): C 176.144 176.144 174.839 1.305 RESID 55 (D): CA 51.576 51.576 53.181 -1.605 RESID 55 (D): CB 41.471 41.471 44.830 -3.359 RESID 55 (D): H 6.732 6.732 7.791 -1.059 RESID 56 (F): N 116.916 116.916 120.464 -3.548 RESID 56 (F): HA 5.083 5.083 5.347 -0.264 RESID 56 (F): C 175.088 175.088 175.287 -0.199 RESID 56 (F): CA 57.362 57.362 56.554 0.808 RESID 56 (F): CB 43.296 43.296 41.597 1.699 RESID 56 (F): H 9.140 9.140 9.057 0.083 RESID 57 (K): N 123.219 123.219 123.581 -0.362 RESID 57 (K): HA 5.238 5.238 5.084 0.154 RESID 57 (K): C 177.979 177.979 176.230 1.749 RESID 57 (K): CA 54.310 54.310 54.971 -0.661 RESID 57 (K): CB 33.930 33.930 35.218 -1.288 RESID 57 (K): H 9.574 9.574 9.137 0.437 RESID 58 (V): N 127.037 127.037 124.606 2.431 RESID 58 (V): HA 4.667 4.667 4.391 0.276 RESID 58 (V): C 178.738 178.738 176.816 1.922 RESID 58 (V): CA 63.756 63.756 62.756 1.000 RESID 58 (V): CB 31.733 31.733 31.573 0.160 RESID 58 (V): H 9.196 9.196 8.531 0.665 RESID 59 (T): N 120.775 120.775 120.239 0.536 RESID 59 (T): HA 4.716 4.716 4.479 0.237 RESID 59 (T): C 177.001 177.001 174.760 2.241 RESID 59 (T): CA 62.615 62.615 62.135 0.480 RESID 59 (T): CB 69.528 69.528 69.768 -0.240 RESID 59 (T): H 9.470 9.470 9.239 0.231 RESID 60 (K): N 123.315 123.315 121.226 2.089 RESID 60 (K): HA 4.432 4.432 4.557 -0.125 RESID 60 (K): C 174.225 174.225 173.846 0.379 RESID 60 (K): CA 57.919 57.919 56.602 1.317 RESID 60 (K): CB 35.331 35.331 36.408 -1.077 RESID 60 (K): H 7.819 7.819 7.840 -0.021 RESID 61 (L): N 125.573 125.573 126.580 -1.007 RESID 61 (L): HA 5.215 5.215 4.791 0.424 RESID 61 (L): C 177.508 177.508 174.782 2.726 RESID 61 (L): CA 54.354 54.354 54.818 -0.464 RESID 61 (L): CB 44.769 44.769 44.420 0.349 RESID 61 (L): H 8.354 8.354 8.580 -0.226 RESID 62 (I): N 124.326 124.326 127.894 -3.568 RESID 62 (I): HA 4.771 4.771 4.631 0.140 RESID 62 (I): C 175.200 175.200 173.706 1.494 RESID 62 (I): CA 57.956 57.956 56.681 1.275 RESID 62 (I): CB 38.287 38.287 39.140 -0.853 RESID 62 (I): H 9.340 9.340 8.895 0.445 RESID 63 (P): HA 3.288 3.288 3.813 -0.525 RESID 63 (P): CB 31.868 31.868 31.561 0.306 RESID 64 (N): N 113.559 113.559 116.805 -3.246 RESID 64 (N): HA 3.455 3.455 4.060 -0.605 RESID 64 (N): C 174.053 174.053 174.264 -0.211 RESID 64 (N): CA 55.372 55.372 54.312 1.060 RESID 64 (N): CB 36.870 36.870 36.916 -0.046 RESID 64 (N): H 4.547 4.547 7.507 -2.960 RESID 65 (K): N 116.786 116.786 117.171 -0.385 RESID 65 (K): HA 4.813 4.813 4.436 0.377 RESID 65 (K): C 176.349 176.349 174.348 2.001 RESID 65 (K): CA 59.028 59.028 57.376 1.653 RESID 65 (K): CB 36.436 36.436 34.519 1.917 RESID 65 (K): H 8.222 8.222 7.873 0.349 RESID 66 (T): N 114.184 114.184 117.282 -3.098 RESID 66 (T): HA 5.462 5.462 5.473 -0.011 RESID 66 (T): C 173.770 173.770 172.693 1.077 RESID 66 (T): CA 62.725 62.725 61.543 1.182 RESID 66 (T): CB 73.439 73.439 72.015 1.424 RESID 66 (T): H 8.667 8.667 7.737 0.930 RESID 67 (V): N 127.075 127.075 126.299 0.776 RESID 67 (V): HA 4.706 4.706 4.732 -0.026 RESID 67 (V): C 176.093 176.093 173.914 2.179 RESID 67 (V): CA 61.958 61.958 60.538 1.420 RESID 67 (V): CB 36.177 36.177 35.534 0.643 RESID 67 (V): H 8.777 8.777 9.042 -0.265 RESID 68 (C): N 122.749 122.749 126.855 -4.106 RESID 68 (C): HA 5.483 5.483 5.344 0.139 RESID 68 (C): C 174.607 174.607 173.656 0.951 RESID 68 (C): CA 57.137 57.137 56.404 0.733 RESID 68 (C): CB 30.674 30.674 29.914 0.760 RESID 68 (C): H 8.987 8.987 9.117 -0.130 RESID 69 (W): N 123.217 123.217 127.360 -4.143 RESID 69 (W): HA 6.312 6.312 5.683 0.629 RESID 69 (W): C 178.064 178.064 175.121 2.943 RESID 69 (W): CA 52.798 52.798 54.166 -1.369 RESID 69 (W): CB 36.140 36.140 32.236 3.904 RESID 69 (W): H 9.612 9.612 9.322 0.290 RESID 70 (Q): N 122.556 122.556 120.995 1.561 RESID 70 (Q): HA 5.284 5.284 4.772 0.512 RESID 70 (Q): C 176.295 176.295 174.567 1.728 RESID 70 (Q): CA 54.886 54.886 54.148 0.738 RESID 70 (Q): CB 33.277 33.277 31.596 1.681 RESID 70 (Q): H 10.132 10.132 9.318 0.814 RESID 71 (H): N 128.443 128.443 128.067 0.376 RESID 71 (H): HA 3.986 3.986 4.827 -0.841 RESID 71 (H): C 175.251 175.251 173.747 1.504 RESID 71 (H): CA 60.992 60.992 55.079 5.913 RESID 71 (H): CB 31.226 31.226 31.645 -0.419 RESID 71 (H): H 8.947 8.947 8.873 0.074 RESID 72 (A): N 131.788 131.788 129.414 2.374 RESID 72 (A): HA 4.707 4.707 4.411 0.296 RESID 72 (A): C 176.274 176.274 175.230 1.044 RESID 72 (A): CA 50.501 50.501 51.342 -0.841 RESID 72 (A): CB 21.372 21.372 20.105 1.267 RESID 72 (A): H 7.954 7.954 8.576 -0.622 RESID 73 (G): N 107.065 107.065 108.845 -1.780 RESID 73 (G): C 175.476 175.476 173.626 1.850 RESID 73 (G): CA 44.907 44.907 43.552 1.355 RESID 73 (G): H 8.037 8.037 7.489 0.548 RESID 74 (N): N 117.053 117.053 118.949 -1.896 RESID 74 (N): HA 5.258 5.258 4.692 0.566 RESID 74 (N): C 175.858 175.858 174.481 1.377 RESID 74 (N): CA 52.628 52.628 53.078 -0.450 RESID 74 (N): CB 39.618 39.618 37.233 2.385 RESID 74 (N): H 8.214 8.214 8.641 -0.427 RESID 75 (M): N 118.795 118.795 120.753 -1.958 RESID 75 (M): HA 4.972 4.972 4.888 0.084 RESID 75 (M): C 176.426 176.426 173.600 2.826 RESID 75 (M): CA 52.203 52.203 52.123 0.080 RESID 75 (M): CB 35.318 35.318 34.452 0.866 RESID 75 (M): H 8.685 8.685 7.737 0.948 RESID 76 (P): HA 4.918 4.918 4.557 0.361 RESID 76 (P): C 179.193 179.193 177.288 1.905 RESID 76 (P): CA 62.896 62.896 63.172 -0.276 RESID 76 (P): CB 32.869 32.869 32.614 0.255 RESID 77 (E): N 124.888 124.888 125.146 -0.258 RESID 77 (E): HA 3.802 3.802 3.875 -0.073 RESID 77 (E): C 181.035 181.035 178.173 2.862 RESID 77 (E): CA 60.350 60.350 60.587 -0.238 RESID 77 (E): CB 29.167 29.167 29.736 -0.569 RESID 77 (E): H 9.141 9.141 8.985 0.156 RESID 78 (S): N 111.049 111.049 110.190 0.859 RESID 78 (S): HA 4.335 4.335 4.200 0.135 RESID 78 (S): C 174.864 174.864 174.901 -0.037 RESID 78 (S): CA 60.184 60.184 59.990 0.194 RESID 78 (S): CB 63.543 63.543 62.632 0.911 RESID 78 (S): H 8.349 8.349 8.400 -0.051 RESID 79 (W): N 115.554 115.554 120.605 -5.051 RESID 79 (W): HA 4.315 4.315 5.137 -0.822 RESID 79 (W): C 178.135 178.135 175.571 2.564 RESID 79 (W): CA 54.664 54.664 57.087 -2.423 RESID 79 (W): CB 26.956 26.956 29.806 -2.850 RESID 79 (W): H 7.492 7.492 8.256 -0.764 RESID 80 (M): N 123.060 123.060 120.159 2.901 RESID 80 (M): HA 4.677 4.677 4.655 0.022 RESID 80 (M): C 179.026 179.026 175.860 3.166 RESID 80 (M): CA 58.410 58.410 56.841 1.569 RESID 80 (M): CB 32.136 32.136 35.036 -2.900 RESID 80 (M): H 7.570 7.570 7.875 -0.305 RESID 81 (G): N 112.489 112.489 109.681 2.808 RESID 81 (G): C 176.316 176.316 174.128 2.188 RESID 81 (G): CA 45.856 45.856 45.148 0.708 RESID 81 (G): H 9.025 9.025 7.792 1.233 RESID 82 (T): N 110.515 110.515 113.181 -2.666 RESID 82 (T): HA 4.925 4.925 4.447 0.478 RESID 82 (T): C 175.233 175.233 172.868 2.365 RESID 82 (T): CA 61.666 61.666 60.011 1.655 RESID 82 (T): CB 72.105 72.105 71.716 0.389 RESID 82 (T): H 8.201 8.201 7.743 0.458 RESID 83 (E): N 117.578 117.578 121.832 -4.254 RESID 83 (E): HA 5.304 5.304 5.155 0.149 RESID 83 (E): C 175.305 175.305 174.337 0.968 RESID 83 (E): CA 54.829 54.829 54.367 0.461 RESID 83 (E): CB 33.779 33.779 33.660 0.119 RESID 83 (E): H 8.098 8.098 8.426 -0.328 RESID 84 (I): N 122.729 122.729 125.481 -2.752 RESID 84 (I): HA 4.844 4.844 4.446 0.398 RESID 84 (I): C 175.731 175.731 173.929 1.802 RESID 84 (I): CA 59.132 59.132 59.729 -0.597 RESID 84 (I): CB 41.465 41.465 41.157 0.308 RESID 84 (I): H 9.191 9.191 8.957 0.234 RESID 85 (S): N 119.684 119.684 120.051 -0.367 RESID 85 (S): HA 5.269 5.269 5.117 0.152 RESID 85 (S): C 173.140 173.140 172.669 0.471 RESID 85 (S): CA 55.616 55.616 55.571 0.046 RESID 85 (S): CB 66.396 66.396 65.301 1.095 RESID 85 (S): H 8.264 8.264 8.512 -0.248 RESID 86 (F): N 120.734 120.734 123.866 -3.132 RESID 86 (F): HA 4.808 4.808 5.082 -0.274 RESID 86 (F): C 175.882 175.882 174.236 1.646 RESID 86 (F): CA 56.145 56.145 56.410 -0.265 RESID 86 (F): CB 41.089 41.089 41.452 -0.363 RESID 86 (F): H 9.202 9.202 9.118 0.084 RESID 87 (Q): N 120.452 120.452 124.094 -3.642 RESID 87 (Q): HA 5.421 5.421 5.256 0.165 RESID 87 (Q): C 176.561 176.561 174.296 2.265 RESID 87 (Q): CA 53.950 53.950 54.009 -0.059 RESID 87 (Q): CB 30.701 30.701 31.691 -0.990 RESID 87 (Q): H 8.663 8.663 8.932 -0.269 RESID 88 (L): N 126.610 126.610 129.048 -2.438 RESID 88 (L): HA 5.450 5.450 5.225 0.225 RESID 88 (L): C 178.015 178.015 176.746 1.269 RESID 88 (L): CA 54.286 54.286 53.945 0.341 RESID 88 (L): CB 41.965 41.965 43.562 -1.597 RESID 88 (L): H 9.315 9.315 8.750 0.565 RESID 89 (E): N 123.568 123.568 122.440 1.128 RESID 89 (E): HA 4.792 4.792 4.784 0.008 RESID 89 (E): C 176.006 176.006 175.583 0.423 RESID 89 (E): CA 55.458 55.458 54.884 0.574 RESID 89 (E): CB 32.625 32.625 33.589 -0.964 RESID 89 (E): H 8.862 8.862 9.036 -0.174 RESID 90 (T): N 124.266 124.266 121.357 2.909 RESID 90 (T): HA 4.828 4.828 4.249 0.579 RESID 90 (T): C 175.572 175.572 174.401 1.171 RESID 90 (T): CA 63.397 63.397 64.134 -0.737 RESID 90 (T): CB 69.628 69.628 69.027 0.601 RESID 90 (T): H 9.120 9.120 8.540 0.580 RESID 91 (V): N 125.506 125.506 123.647 1.859 RESID 91 (V): HA 4.497 4.497 4.648 -0.151 RESID 91 (V): C 176.665 176.665 176.888 -0.223 RESID 91 (V): CA 61.191 61.191 58.877 2.314 RESID 91 (V): CB 33.502 33.502 33.628 -0.126 RESID 91 (V): H 8.729 8.729 8.416 0.313 RESID 92 (E): C 177.778 177.778 176.486 1.292 RESID 93 (N): N 115.899 115.899 115.073 0.826 RESID 93 (N): C 174.644 174.644 173.724 0.920 RESID 93 (N): H 8.372 8.372 8.385 -0.013 RESID 94 (Q): N 114.412 114.412 116.456 -2.044 RESID 94 (Q): HA 4.618 4.618 4.662 -0.044 RESID 94 (Q): C 173.810 173.810 173.917 -0.107 RESID 94 (Q): CA 54.663 54.663 55.204 -0.541 RESID 94 (Q): CB 29.779 29.779 30.367 -0.588 RESID 94 (Q): H 7.505 7.505 7.406 0.099 RESID 95 (T): N 117.223 117.223 116.229 0.994 RESID 95 (T): HA 4.889 4.889 4.767 0.122 RESID 95 (T): C 175.599 175.599 173.077 2.522 RESID 95 (T): CA 61.633 61.633 62.523 -0.890 RESID 95 (T): CB 70.071 70.071 70.618 -0.547 RESID 95 (T): H 8.975 8.975 8.430 0.545 RESID 96 (F): N 125.360 125.360 129.217 -3.857 RESID 96 (F): HA 4.732 4.732 4.745 -0.013 RESID 96 (F): C 176.859 176.859 173.273 3.586 RESID 96 (F): CA 58.180 58.180 56.660 1.520 RESID 96 (F): CB 40.094 40.094 41.075 -0.981 RESID 96 (F): H 9.499 9.499 9.399 0.100 RESID 97 (V): N 122.027 122.027 127.972 -5.945 RESID 97 (V): HA 4.517 4.517 4.276 0.241 RESID 97 (V): C 175.876 175.876 173.588 2.288 RESID 97 (V): CA 61.363 61.363 60.660 0.703 RESID 97 (V): CB 32.379 32.379 33.214 -0.835 RESID 97 (V): H 9.394 9.394 8.708 0.686 RESID 98 (R): N 126.680 126.680 127.698 -1.018 RESID 98 (R): HA 4.191 4.191 4.814 -0.623 RESID 98 (R): C 176.185 176.185 173.869 2.316 RESID 98 (R): CA 54.801 54.801 54.173 0.627 RESID 98 (R): CB 29.500 29.500 33.305 -3.805 RESID 98 (R): H 9.245 9.245 8.859 0.386 RESID 99 (F): N 131.125 131.125 129.422 1.703 RESID 99 (F): HA 4.872 4.872 5.191 -0.319 RESID 99 (F): C 174.793 174.793 173.591 1.202 RESID 99 (F): CA 55.727 55.727 55.752 -0.025 RESID 99 (F): CB 42.571 42.571 42.566 0.005 RESID 99 (F): H 8.723 8.723 9.198 -0.475 RESID 100 (T): N 124.512 124.512 125.218 -0.706 RESID 100 (T): HA 5.062 5.062 4.785 0.277 RESID 100 (T): C 173.105 173.105 171.740 1.365 RESID 100 (T): CA 59.971 59.971 60.797 -0.826 RESID 100 (T): CB 71.127 71.127 70.644 0.483 RESID 100 (T): H 8.020 8.020 8.060 -0.040 RESID 101 (H): N 127.719 127.719 127.274 0.445 RESID 101 (H): HA 5.043 5.043 5.279 -0.236 RESID 101 (H): C 176.440 176.440 174.136 2.304 RESID 101 (H): CA 52.905 52.905 53.387 -0.482 RESID 101 (H): CB 32.335 32.335 32.103 0.232 RESID 101 (H): H 8.714 8.714 8.913 -0.199 RESID 102 (S): N 121.048 121.048 122.746 -1.698 RESID 102 (S): HA 5.023 5.023 5.086 -0.063 RESID 102 (S): C 175.564 175.564 173.879 1.685 RESID 102 (S): CA 57.264 57.264 56.511 0.753 RESID 102 (S): CB 66.564 66.564 66.029 0.535 RESID 102 (S): H 9.804 9.804 9.158 0.646 RESID 103 (N): N 110.931 110.931 115.222 -4.291 RESID 103 (N): HA 4.392 4.392 4.341 0.051 RESID 103 (N): C 176.631 176.631 174.226 2.405 RESID 103 (N): CA 54.386 54.386 54.159 0.227 RESID 103 (N): CB 36.533 36.533 36.461 0.073 RESID 103 (N): H 8.304 8.304 8.692 -0.388 RESID 104 (W): N 119.944 119.944 118.941 1.003 RESID 104 (W): HA 4.282 4.282 4.718 -0.436 RESID 104 (W): C 179.325 179.325 177.225 2.100 RESID 104 (W): CA 58.316 58.316 56.793 1.523 RESID 104 (W): CB 27.723 27.723 30.295 -2.572 RESID 104 (W): H 8.669 8.669 8.502 0.167 RESID 105 (H): N 121.315 121.315 121.604 -0.289 RESID 105 (H): HA 4.466 4.466 4.056 0.410 RESID 105 (H): C 176.866 176.866 174.425 2.441 RESID 105 (H): CA 59.426 59.426 57.936 1.490 RESID 105 (H): CB 31.018 31.018 29.992 1.026 RESID 105 (H): H 8.919 8.919 8.587 0.332 RESID 106 (E): N 112.392 112.392 114.873 -2.481 RESID 106 (E): HA 4.529 4.529 4.540 -0.011 RESID 106 (E): C 175.482 175.482 174.622 0.860 RESID 106 (E): CA 54.346 54.346 55.217 -0.871 RESID 106 (E): CB 32.316 32.316 31.670 0.646 RESID 106 (E): H 7.800 7.800 7.949 -0.149 RESID 107 (T): N 117.872 117.872 117.614 0.258 RESID 107 (T): HA 4.261 4.261 4.341 -0.080 RESID 107 (T): C 175.517 175.517 174.064 1.453 RESID 107 (T): CA 63.456 63.456 64.108 -0.652 RESID 107 (T): CB 68.072 68.072 68.982 -0.910 RESID 107 (T): H 8.668 8.668 8.541 0.127 RESID 108 (T): N 116.177 116.177 119.725 -3.548 RESID 108 (T): HA 4.720 4.720 4.591 0.129 RESID 108 (T): C 176.376 176.376 174.232 2.144 RESID 108 (T): CA 59.356 59.356 59.508 -0.152 RESID 108 (T): CB 73.275 73.275 69.936 3.339 RESID 108 (T): H 6.802 6.802 7.860 -1.058 RESID 109 (D): C 179.100 179.100 178.476 0.624 RESID 109 (D): CA 57.460 57.460 57.086 0.374 RESID 109 (D): CB 40.168 40.168 40.362 -0.194 RESID 110 (F): N 119.151 119.151 116.846 2.305 RESID 110 (F): HA 4.551 4.551 4.180 0.371 RESID 110 (F): C 179.054 179.054 177.647 1.407 RESID 110 (F): CA 60.711 60.711 61.267 -0.556 RESID 110 (F): CB 38.427 38.427 38.465 -0.038 RESID 110 (F): H 8.463 8.463 7.749 0.714 RESID 111 (M): N 122.801 122.801 117.760 5.041 RESID 111 (M): HA 3.061 3.061 4.029 -0.968 RESID 111 (M): C 178.661 178.661 178.175 0.486 RESID 111 (M): CA 59.888 59.888 56.031 3.857 RESID 111 (M): CB 31.587 31.587 31.313 0.274 RESID 111 (M): H 8.261 8.261 7.968 0.293 RESID 112 (A): N 121.236 121.236 122.329 -1.093 RESID 112 (A): HA 3.837 3.837 3.918 -0.081 RESID 112 (A): C 179.201 179.201 179.937 -0.736 RESID 112 (A): CA 54.789 54.789 55.103 -0.314 RESID 112 (A): CB 18.163 18.163 17.902 0.261 RESID 112 (A): H 7.744 7.744 7.906 -0.162 RESID 113 (H): N 116.411 116.411 116.702 -0.291 RESID 113 (H): HA 4.333 4.333 4.404 -0.071 RESID 113 (H): C 178.145 178.145 177.778 0.367 RESID 113 (H): CA 60.201 60.201 59.212 0.989 RESID 113 (H): CB 29.841 29.841 29.842 -0.001 RESID 113 (H): H 8.275 8.275 7.666 0.609 RESID 114 (C): N 114.740 114.740 118.362 -3.622 RESID 114 (C): HA 3.961 3.961 4.035 -0.074 RESID 114 (C): C 177.431 177.431 176.927 0.504 RESID 114 (C): CA 63.491 63.491 63.425 0.067 RESID 114 (C): CB 26.608 26.608 26.359 0.249 RESID 114 (C): H 8.456 8.456 8.406 0.050 RESID 115 (N): N 120.985 120.985 118.798 2.187 RESID 115 (N): HA 4.709 4.709 4.840 -0.131 RESID 115 (N): C 179.521 179.521 177.916 1.605 RESID 115 (N): CA 58.086 58.086 56.543 1.543 RESID 115 (N): CB 38.919 38.919 37.902 1.017 RESID 115 (N): H 8.983 8.983 8.400 0.583 RESID 116 (T): N 119.651 119.651 117.611 2.040 RESID 116 (T): HA 4.227 4.227 4.053 0.174 RESID 116 (T): C 177.405 177.405 176.106 1.299 RESID 116 (T): CA 67.150 67.150 66.216 0.934 RESID 116 (T): CB 68.365 68.365 68.740 -0.375 RESID 116 (T): H 8.704 8.704 7.716 0.988 RESID 117 (K): N 121.343 121.343 122.247 -0.904 RESID 117 (K): HA 4.280 4.280 3.467 0.813 RESID 117 (K): C 180.250 180.250 178.333 1.917 RESID 117 (K): CA 57.102 57.102 59.444 -2.342 RESID 117 (K): CB 30.486 30.486 31.897 -1.411 RESID 117 (K): H 9.148 9.148 7.684 1.464 RESID 118 (W): N 117.603 117.603 118.824 -1.221 RESID 118 (W): HA 4.880 4.880 4.115 0.765 RESID 118 (W): C 180.118 180.118 177.980 2.138 RESID 118 (W): CA 59.768 59.768 59.586 0.182 RESID 118 (W): CB 30.516 30.516 29.184 1.332 RESID 118 (W): H 9.212 9.212 8.153 1.059 RESID 119 (A): N 117.358 117.358 121.942 -4.584 RESID 119 (A): HA 3.423 3.423 3.764 -0.341 RESID 119 (A): C 179.726 179.726 178.830 0.896 RESID 119 (A): CA 55.525 55.525 54.789 0.736 RESID 119 (A): CB 18.390 18.390 18.177 0.213 RESID 119 (A): H 7.132 7.132 7.289 -0.157 RESID 120 (V): N 112.004 112.004 117.981 -5.977 RESID 120 (V): H 7.188 7.188 7.709 -0.521 RESID 121 (F): HA 5.065 5.065 4.416 0.649 RESID 121 (F): C 178.810 178.810 177.826 0.984 RESID 121 (F): CA 61.666 61.666 59.709 1.957 RESID 121 (F): CB 37.803 37.803 37.645 0.158 RESID 122 (L): N 121.854 121.854 119.688 2.166 RESID 122 (L): HA 4.001 4.001 3.732 0.269 RESID 122 (L): C 180.149 180.149 178.892 1.257 RESID 122 (L): CA 57.579 57.579 57.908 -0.329 RESID 122 (L): CB 39.674 39.674 41.584 -1.910 RESID 122 (L): H 8.598 8.598 7.881 0.717 RESID 123 (L): N 120.284 120.284 118.888 1.396 RESID 123 (L): HA 4.010 4.010 3.842 0.168 RESID 123 (L): C 179.701 179.701 179.057 0.644 RESID 123 (L): CA 57.891 57.891 58.196 -0.305 RESID 123 (L): CB 40.233 40.233 41.221 -0.988 RESID 123 (L): H 8.154 8.154 8.239 -0.085 RESID 124 (S): N 113.478 113.478 115.494 -2.016 RESID 124 (S): HA 4.586 4.586 4.223 0.363 RESID 124 (S): C 177.749 177.749 176.559 1.190 RESID 124 (S): CA 60.660 60.660 61.619 -0.959 RESID 124 (S): CB 62.601 62.601 63.359 -0.758 RESID 124 (S): H 7.537 7.537 8.082 -0.545 RESID 125 (L): N 120.955 120.955 122.448 -1.493 RESID 125 (L): HA 3.666 3.666 3.637 0.029 RESID 125 (L): C 177.940 177.940 177.737 0.203 RESID 125 (L): CA 58.522 58.522 57.277 1.245 RESID 125 (L): CB 39.723 39.723 41.053 -1.330 RESID 125 (L): H 8.021 8.021 7.905 0.116 RESID 126 (K): N 118.428 118.428 119.248 -0.820 RESID 126 (K): HA 4.571 4.571 3.897 0.674 RESID 126 (K): C 178.885 178.885 178.242 0.643 RESID 126 (K): CA 60.166 60.166 59.747 0.419 RESID 126 (K): CB 33.096 33.096 32.273 0.823 RESID 126 (K): H 7.899 7.899 7.865 0.034 RESID 127 (D): N 119.536 119.536 119.858 -0.322 RESID 127 (D): HA 4.533 4.533 4.484 0.049 RESID 127 (D): C 180.864 180.864 178.548 2.316 RESID 127 (D): CA 57.746 57.746 57.138 0.608 RESID 127 (D): CB 39.836 39.836 40.458 -0.622 RESID 127 (D): H 8.620 8.620 8.127 0.493 RESID 128 (A): N 123.280 123.280 122.278 1.002 RESID 128 (A): HA 3.727 3.727 4.092 -0.365 RESID 128 (A): C 181.336 181.336 179.352 1.984 RESID 128 (A): CA 55.520 55.520 55.305 0.215 RESID 128 (A): CB 17.148 17.148 18.737 -1.589 RESID 128 (A): H 9.439 9.439 8.045 1.394 RESID 129 (L): N 115.298 115.298 117.403 -2.105 RESID 129 (L): HA 4.205 4.205 4.050 0.155 RESID 129 (L): C 179.484 179.484 178.865 0.619 RESID 129 (L): CA 55.652 55.652 57.367 -1.715 RESID 129 (L): CB 41.519 41.519 42.054 -0.535 RESID 129 (L): H 7.664 7.664 7.405 0.259 RESID 130 (E): N 117.821 117.821 117.696 0.125 RESID 130 (E): HA 4.298 4.298 4.153 0.145 RESID 130 (E): C 179.567 179.567 178.388 1.179 RESID 130 (E): CA 58.884 58.884 58.728 0.156 RESID 130 (E): CB 30.801 30.801 30.318 0.483 RESID 130 (E): H 8.605 8.605 7.954 0.651 RESID 131 (I): N 112.140 112.140 116.241 -4.101 RESID 131 (I): HA 4.714 4.714 4.170 0.544 RESID 131 (I): C 178.233 178.233 177.379 0.854 RESID 131 (I): CA 60.993 60.993 62.386 -1.393 RESID 131 (I): CB 39.576 39.576 39.877 -0.301 RESID 131 (I): H 8.552 8.552 8.014 0.538 RESID 132 (G): N 108.998 108.998 106.785 2.213 RESID 132 (G): C 174.957 174.957 174.818 0.139 RESID 132 (G): CA 46.079 46.079 45.343 0.736 RESID 132 (G): H 7.269 7.269 8.398 -1.129 RESID 133 (K): N 120.920 120.920 120.168 0.752 RESID 133 (K): HA 4.652 4.652 4.498 0.154 RESID 133 (K): C 175.857 175.857 177.454 -1.597 RESID 133 (K): CA 55.761 55.761 55.442 0.319 RESID 133 (K): CB 33.965 33.965 32.838 1.127 RESID 133 (K): H 7.024 7.024 8.255 -1.231 N HA C CA CB H RESID 3 (N): -4.937 -0.166 0.918 -0.279 -0.810 -0.249 RESID 4 (I): 0.448 -0.286 0.447 0.686 -0.102 -0.356 RESID 5 (N): -0.779 0.153 -0.022 0.803 1.190 -0.529 RESID 6 (H): -2.208 0.306 3.249 0.402 5.155 0.234 RESID 7 (R): 2.960 -0.404 -0.270 1.444 -0.173 0.207 RESID 8 (I): -2.006 ----- ----- ----- ----- -0.155 RESID 10 (I): -2.854 -0.711 1.946 -0.501 -0.914 -0.071 RESID 11 (K): 5.908 0.202 0.015 -1.179 -1.520 1.538 RESID 12 (A): 0.651 -0.136 0.717 -0.418 0.115 -0.155 RESID 13 (S): 0.236 0.007 -0.579 -0.184 -1.165 -0.048 RESID 14 (P): ----- -0.214 0.281 0.494 -0.573 ----- RESID 15 (E): -2.897 -0.150 1.535 0.036 -0.440 0.249 RESID 16 (K): 0.480 -0.083 2.037 -0.850 -0.696 -0.222 RESID 17 (I): 0.047 -0.155 0.328 -0.152 -0.546 -0.146 RESID 18 (Y): -1.004 -0.063 4.112 0.589 0.922 0.986 RESID 19 (Q): 2.773 0.051 0.130 0.980 -0.669 0.077 RESID 20 (A): 0.195 -0.118 -1.919 -0.927 -0.599 -0.550 RESID 21 (L): -0.653 -0.582 1.130 -1.278 1.936 -0.247 RESID 22 (T): -6.113 0.019 0.945 -0.290 1.552 -0.320 RESID 23 (T): -2.819 0.198 -0.010 -0.866 0.556 -0.333 RESID 24 (D): 2.417 -0.122 1.248 0.010 -0.325 0.242 RESID 25 (D): -2.850 -0.155 1.393 0.446 0.297 0.115 RESID 26 (G): 1.656 ----- -0.127 1.069 ----- 0.017 RESID 27 (L): 1.138 0.450 2.380 1.097 2.294 0.103 RESID 28 (K): 1.512 -0.124 1.141 -0.880 1.656 -0.076 RESID 29 (K): -4.822 -0.008 1.422 -0.668 -0.475 0.026 RESID 30 (W): -7.682 0.315 1.371 -0.905 1.598 0.227 RESID 31 (W): 2.476 0.987 0.009 -1.794 -0.848 0.213 RESID 32 (T): -1.762 0.609 -2.242 -3.172 -2.480 -0.659 RESID 33 (N): 0.164 0.156 1.360 -0.596 -0.872 -0.073 RESID 34 (D): 0.211 -0.009 0.363 -0.026 -0.140 -1.209 RESID 35 (I): -4.106 -0.212 1.605 0.248 0.437 -0.880 RESID 36 (S): -0.911 -0.345 1.271 -0.367 1.081 -0.758 RESID 37 (G): -1.534 ----- 2.586 -0.022 ----- -0.192 RESID 38 (A): 0.699 -0.668 2.860 1.002 -2.047 1.660 RESID 39 (G): -0.703 ----- 1.197 0.648 ----- -1.148 RESID 40 (V): -2.503 -0.417 2.796 2.336 -2.189 -0.119 RESID 41 (V): 0.175 -0.222 0.619 1.537 -0.086 0.125 RESID 42 (G): 0.267 ----- 1.180 -0.393 ----- 0.217 RESID 43 (S): 0.021 -0.183 -0.588 -0.189 -0.350 0.151 RESID 44 (T): -0.435 0.237 -0.263 0.858 -0.573 -0.105 RESID 45 (I): -0.288 -0.339 1.516 -0.452 -1.380 0.356 RESID 46 (K): -3.410 -0.341 1.690 0.204 -2.567 -0.492 RESID 47 (F): -4.159 -0.273 3.363 1.012 -2.279 -0.617 RESID 48 (R): -6.622 0.494 1.050 -3.853 1.666 1.090 RESID 49 (F): -2.867 -0.775 2.121 -1.462 -6.185 0.407 RESID 50 (N): -3.307 -0.078 2.258 0.152 -0.245 0.954 RESID 51 (G): -8.509 ----- 1.123 0.817 ----- 0.414 RESID 52 (G): -2.758 ----- -0.581 -1.557 ----- -0.765 RESID 53 (G): -0.508 ----- -3.698 1.891 ----- -0.024 RESID 54 (P): ----- 0.968 0.739 0.306 0.282 ----- RESID 55 (D): -1.007 0.287 1.305 -1.605 -3.359 -1.059 RESID 56 (F): -3.548 -0.264 -0.199 0.808 1.699 0.083 RESID 57 (K): -0.362 0.154 1.749 -0.661 -1.288 0.437 RESID 58 (V): 2.431 0.276 1.922 1.000 0.160 0.665 RESID 59 (T): 0.536 0.237 2.241 0.480 -0.240 0.231 RESID 60 (K): 2.089 -0.125 0.379 1.317 -1.077 -0.021 RESID 61 (L): -1.007 0.424 2.726 -0.464 0.349 -0.226 RESID 62 (I): -3.568 0.140 1.494 1.275 -0.853 0.445 RESID 63 (P): ----- -0.525 ----- ----- 0.306 ----- RESID 64 (N): -3.246 -0.605 -0.211 1.060 -0.046 -2.960 RESID 65 (K): -0.385 0.377 2.001 1.653 1.917 0.349 RESID 66 (T): -3.098 -0.011 1.077 1.182 1.424 0.930 RESID 67 (V): 0.776 -0.026 2.179 1.420 0.643 -0.265 RESID 68 (C): -4.106 0.139 0.951 0.733 0.760 -0.130 RESID 69 (W): -4.143 0.629 2.943 -1.369 3.904 0.290 RESID 70 (Q): 1.561 0.512 1.728 0.738 1.681 0.814 RESID 71 (H): 0.376 -0.841 1.504 5.913 -0.419 0.074 RESID 72 (A): 2.374 0.296 1.044 -0.841 1.267 -0.622 RESID 73 (G): -1.780 ----- 1.850 1.355 ----- 0.548 RESID 74 (N): -1.896 0.566 1.377 -0.450 2.385 -0.427 RESID 75 (M): -1.958 0.084 2.826 0.080 0.866 0.948 RESID 76 (P): ----- 0.361 1.905 -0.276 0.255 ----- RESID 77 (E): -0.258 -0.073 2.862 -0.238 -0.569 0.156 RESID 78 (S): 0.859 0.135 -0.037 0.194 0.911 -0.051 RESID 79 (W): -5.051 -0.822 2.564 -2.423 -2.850 -0.764 RESID 80 (M): 2.901 0.022 3.166 1.569 -2.900 -0.305 RESID 81 (G): 2.808 ----- 2.188 0.708 ----- 1.233 RESID 82 (T): -2.666 0.478 2.365 1.655 0.389 0.458 RESID 83 (E): -4.254 0.149 0.968 0.461 0.119 -0.328 RESID 84 (I): -2.752 0.398 1.802 -0.597 0.308 0.234 RESID 85 (S): -0.367 0.152 0.471 0.046 1.095 -0.248 RESID 86 (F): -3.132 -0.274 1.646 -0.265 -0.363 0.084 RESID 87 (Q): -3.642 0.165 2.265 -0.059 -0.990 -0.269 RESID 88 (L): -2.438 0.225 1.269 0.341 -1.597 0.565 RESID 89 (E): 1.128 0.008 0.423 0.574 -0.964 -0.174 RESID 90 (T): 2.909 0.579 1.171 -0.737 0.601 0.580 RESID 91 (V): 1.859 -0.151 -0.223 2.314 -0.126 0.313 RESID 92 (E): ----- ----- 1.292 ----- ----- ----- RESID 93 (N): 0.826 ----- 0.920 ----- ----- -0.013 RESID 94 (Q): -2.044 -0.044 -0.107 -0.541 -0.588 0.099 RESID 95 (T): 0.994 0.122 2.522 -0.890 -0.547 0.545 RESID 96 (F): -3.857 -0.013 3.586 1.520 -0.981 0.100 RESID 97 (V): -5.945 0.241 2.288 0.703 -0.835 0.686 RESID 98 (R): -1.018 -0.623 2.316 0.627 -3.805 0.386 RESID 99 (F): 1.703 -0.319 1.202 -0.025 0.005 -0.475 RESID 100 (T): -0.706 0.277 1.365 -0.826 0.483 -0.040 RESID 101 (H): 0.445 -0.236 2.304 -0.482 0.232 -0.199 RESID 102 (S): -1.698 -0.063 1.685 0.753 0.535 0.646 RESID 103 (N): -4.291 0.051 2.405 0.227 0.073 -0.388 RESID 104 (W): 1.003 -0.436 2.100 1.523 -2.572 0.167 RESID 105 (H): -0.289 0.410 2.441 1.490 1.026 0.332 RESID 106 (E): -2.481 -0.011 0.860 -0.871 0.646 -0.149 RESID 107 (T): 0.258 -0.080 1.453 -0.652 -0.910 0.127 RESID 108 (T): -3.548 0.129 2.144 -0.152 3.339 -1.058 RESID 109 (D): ----- ----- 0.624 0.374 -0.194 ----- RESID 110 (F): 2.305 0.371 1.407 -0.556 -0.038 0.714 RESID 111 (M): 5.041 -0.968 0.486 3.857 0.274 0.293 RESID 112 (A): -1.093 -0.081 -0.736 -0.314 0.261 -0.162 RESID 113 (H): -0.291 -0.071 0.367 0.989 -0.001 0.609 RESID 114 (C): -3.622 -0.074 0.504 0.067 0.249 0.050 RESID 115 (N): 2.187 -0.131 1.605 1.543 1.017 0.583 RESID 116 (T): 2.040 0.174 1.299 0.934 -0.375 0.988 RESID 117 (K): -0.904 0.813 1.917 -2.342 -1.411 1.464 RESID 118 (W): -1.221 0.765 2.138 0.182 1.332 1.059 RESID 119 (A): -4.584 -0.341 0.896 0.736 0.213 -0.157 RESID 120 (V): -5.977 ----- ----- ----- ----- -0.521 RESID 121 (F): ----- 0.649 0.984 1.957 0.158 ----- RESID 122 (L): 2.166 0.269 1.257 -0.329 -1.910 0.717 RESID 123 (L): 1.396 0.168 0.644 -0.305 -0.988 -0.085 RESID 124 (S): -2.016 0.363 1.190 -0.959 -0.758 -0.545 RESID 125 (L): -1.493 0.029 0.203 1.245 -1.330 0.116 RESID 126 (K): -0.820 0.674 0.643 0.419 0.823 0.034 RESID 127 (D): -0.322 0.049 2.316 0.608 -0.622 0.493 RESID 128 (A): 1.002 -0.365 1.984 0.215 -1.589 1.394 RESID 129 (L): -2.105 0.155 0.619 -1.715 -0.535 0.259 RESID 130 (E): 0.125 0.145 1.179 0.156 0.483 0.651 RESID 131 (I): -4.101 0.544 0.854 -1.393 -0.301 0.538 RESID 132 (G): 2.213 ----- 0.139 0.736 ----- -1.129 RESID 133 (K): 0.752 0.154 -1.597 0.319 1.127 -1.231 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 124 Average Difference: 1.036 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 136 Average Difference: -0.053 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.679 ppm Count: 128 Average Difference: -1.199 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 126 Average Difference: -0.160 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.497 ppm Count: 117 Average Difference: 0.110 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 124 Average Difference: -0.063 +/- 0.632 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.783 -4.992 RESID 2 (V): HA 4.446 4.446 4.402 0.044 RESID 2 (V): C 174.276 174.276 174.232 0.044 RESID 2 (V): CA 60.702 60.702 61.943 -1.241 RESID 2 (V): CB 35.163 35.163 32.894 2.269 RESID 2 (V): H 8.851 8.851 8.705 0.146 RESID 3 (N): N 117.814 117.814 122.862 -5.048 RESID 3 (N): HA 5.451 5.451 5.551 -0.100 RESID 3 (N): C 175.197 175.197 174.261 0.936 RESID 3 (N): CA 51.458 51.458 52.156 -0.698 RESID 3 (N): CB 41.180 41.180 41.792 -0.612 RESID 3 (N): H 8.262 8.262 8.604 -0.342 RESID 4 (I): N 121.231 121.231 121.852 -0.621 RESID 4 (I): HA 3.962 3.962 4.353 -0.391 RESID 4 (I): C 175.278 175.278 175.053 0.225 RESID 4 (I): CA 61.011 61.011 59.335 1.676 RESID 4 (I): CB 40.337 40.337 38.392 1.946 RESID 4 (I): H 8.533 8.533 8.910 -0.377 RESID 5 (N): N 125.228 125.228 125.842 -0.614 RESID 5 (N): HA 5.566 5.566 5.694 -0.128 RESID 5 (N): C 174.061 174.061 174.530 -0.469 RESID 5 (N): CA 52.660 52.660 51.968 0.692 RESID 5 (N): CB 41.661 41.661 41.167 0.493 RESID 5 (N): H 8.109 8.109 8.781 -0.672 RESID 6 (H): N 120.724 120.724 122.851 -2.127 RESID 6 (H): HA 5.285 5.285 4.811 0.474 RESID 6 (H): C 177.102 177.102 173.057 4.045 RESID 6 (H): CA 55.626 55.626 55.985 -0.359 RESID 6 (H): CB 38.564 38.564 33.577 4.987 RESID 6 (H): H 9.450 9.450 9.199 0.251 RESID 7 (R): N 124.674 124.674 126.420 -1.746 RESID 7 (R): HA 4.839 4.839 5.278 -0.439 RESID 7 (R): C 174.633 174.633 175.412 -0.779 RESID 7 (R): CA 56.600 56.600 55.102 1.498 RESID 7 (R): CB 33.582 33.582 32.046 1.536 RESID 7 (R): H 8.973 8.973 8.368 0.605 RESID 8 (I): N 120.886 120.886 125.993 -5.107 RESID 8 (I): H 8.405 8.405 8.900 -0.495 RESID 10 (I): N 120.117 120.117 123.630 -3.513 RESID 10 (I): HA 3.683 3.683 4.487 -0.804 RESID 10 (I): C 177.081 177.081 175.197 1.884 RESID 10 (I): CA 59.803 59.803 60.206 -0.403 RESID 10 (I): CB 40.775 40.775 41.974 -1.199 RESID 10 (I): H 8.604 8.604 9.161 -0.557 RESID 11 (K): N 133.535 133.535 127.845 5.690 RESID 11 (K): HA 4.491 4.491 4.244 0.247 RESID 11 (K): C 174.943 174.943 174.944 -0.001 RESID 11 (K): CA 55.104 55.104 56.556 -1.452 RESID 11 (K): CB 29.081 29.081 30.652 -1.571 RESID 11 (K): H 10.550 10.550 8.860 1.690 RESID 12 (A): N 123.135 123.135 122.651 0.484 RESID 12 (A): HA 4.521 4.521 4.623 -0.102 RESID 12 (A): C 176.178 176.178 175.006 1.172 RESID 12 (A): CA 50.764 50.764 51.663 -0.899 RESID 12 (A): CB 22.027 22.027 21.923 0.104 RESID 12 (A): H 7.933 7.933 8.117 -0.184 RESID 13 (S): N 116.710 116.710 114.151 2.559 RESID 13 (S): HA 4.588 4.588 4.833 -0.245 RESID 13 (S): C 174.197 174.197 174.434 -0.237 RESID 13 (S): CA 56.147 56.147 55.876 0.271 RESID 13 (S): CB 62.656 62.656 63.368 -0.712 RESID 13 (S): H 8.492 8.492 8.472 0.020 RESID 14 (P): HA 4.052 4.052 4.324 -0.272 RESID 14 (P): C 178.833 178.833 178.397 0.436 RESID 14 (P): CA 65.547 65.547 65.026 0.521 RESID 14 (P): CB 31.309 31.309 31.898 -0.589 RESID 15 (E): N 116.821 116.821 119.822 -3.001 RESID 15 (E): HA 4.268 4.268 4.454 -0.186 RESID 15 (E): C 180.574 180.574 178.956 1.618 RESID 15 (E): CA 59.665 59.665 59.543 0.122 RESID 15 (E): CB 28.604 28.604 29.028 -0.424 RESID 15 (E): H 8.821 8.821 8.552 0.269 RESID 16 (K): N 120.446 120.446 120.006 0.440 RESID 16 (K): HA 4.031 4.031 4.152 -0.121 RESID 16 (K): C 181.277 181.277 179.259 2.018 RESID 16 (K): CA 58.732 58.732 59.578 -0.846 RESID 16 (K): CB 31.917 31.917 32.622 -0.705 RESID 16 (K): H 7.634 7.634 7.960 -0.326 RESID 17 (I): N 120.100 120.100 119.709 0.391 RESID 17 (I): HA 3.430 3.430 3.717 -0.287 RESID 17 (I): C 177.873 177.873 177.866 0.007 RESID 17 (I): CA 65.049 65.049 64.865 0.184 RESID 17 (I): CB 37.569 37.569 38.089 -0.520 RESID 17 (I): H 7.797 7.797 7.786 0.011 RESID 18 (Y): N 119.139 119.139 119.883 -0.744 RESID 18 (Y): HA 3.763 3.763 4.013 -0.250 RESID 18 (Y): C 181.847 181.847 178.423 3.424 RESID 18 (Y): CA 62.676 62.676 62.005 0.671 RESID 18 (Y): CB 39.206 39.206 38.533 0.673 RESID 18 (Y): H 9.072 9.072 7.995 1.077 RESID 19 (Q): N 120.579 120.579 118.963 1.616 RESID 19 (Q): HA 3.875 3.875 3.952 -0.077 RESID 19 (Q): C 178.871 178.871 178.086 0.785 RESID 19 (Q): CA 59.607 59.607 58.504 1.103 RESID 19 (Q): CB 28.182 28.182 28.927 -0.745 RESID 19 (Q): H 8.330 8.330 8.364 -0.034 RESID 20 (A): N 121.903 121.903 120.496 1.407 RESID 20 (A): HA 4.126 4.126 4.250 -0.124 RESID 20 (A): C 177.058 177.058 178.374 -1.316 RESID 20 (A): CA 54.070 54.070 54.810 -0.740 RESID 20 (A): CB 17.938 17.938 18.845 -0.907 RESID 20 (A): H 7.451 7.451 7.832 -0.381 RESID 21 (L): N 112.471 112.471 113.308 -0.837 RESID 21 (L): HA 3.821 3.821 4.516 -0.695 RESID 21 (L): C 178.910 178.910 177.506 1.404 RESID 21 (L): CA 54.502 54.502 55.337 -0.835 RESID 21 (L): CB 44.211 44.211 42.371 1.840 RESID 21 (L): H 7.061 7.061 7.477 -0.416 RESID 22 (T): N 100.722 100.722 106.776 -6.054 RESID 22 (T): HA 4.558 4.558 4.435 0.123 RESID 22 (T): C 175.792 175.792 174.814 0.978 RESID 22 (T): CA 61.081 61.081 61.350 -0.269 RESID 22 (T): CB 71.747 71.747 70.309 1.438 RESID 22 (T): H 7.069 7.069 7.478 -0.409 RESID 23 (T): N 109.777 109.777 118.856 -9.079 RESID 23 (T): HA 4.893 4.893 4.530 0.363 RESID 23 (T): C 174.449 174.449 173.795 0.654 RESID 23 (T): CA 58.343 58.343 61.083 -2.740 RESID 23 (T): CB 72.836 72.836 71.731 1.105 RESID 23 (T): H 7.308 7.308 7.603 -0.295 RESID 24 (D): N 126.109 126.109 126.263 -0.154 RESID 24 (D): HA 4.236 4.236 4.180 0.056 RESID 24 (D): C 179.062 179.062 177.539 1.523 RESID 24 (D): CA 58.272 58.272 57.990 0.282 RESID 24 (D): CB 39.782 39.782 40.219 -0.437 RESID 24 (D): H 9.248 9.248 8.878 0.370 RESID 25 (D): N 114.688 114.688 117.711 -3.023 RESID 25 (D): HA 4.270 4.270 4.417 -0.147 RESID 25 (D): C 179.453 179.453 178.313 1.140 RESID 25 (D): CA 57.105 57.105 56.809 0.296 RESID 25 (D): CB 40.404 40.404 40.029 0.375 RESID 25 (D): H 8.640 8.640 8.583 0.057 RESID 26 (G): N 108.020 108.020 107.526 0.494 RESID 26 (G): C 176.629 176.629 176.018 0.611 RESID 26 (G): CA 47.412 47.412 46.276 1.137 RESID 26 (G): H 7.756 7.756 8.095 -0.339 RESID 27 (L): N 124.486 124.486 122.422 2.064 RESID 27 (L): HA 4.548 4.548 3.414 1.134 RESID 27 (L): C 180.999 180.999 178.814 2.185 RESID 27 (L): CA 58.155 58.155 57.065 1.090 RESID 27 (L): CB 44.308 44.308 41.487 2.821 RESID 27 (L): H 8.401 8.401 8.079 0.322 RESID 28 (K): N 118.482 118.482 117.403 1.079 RESID 28 (K): HA 4.265 4.265 4.136 0.129 RESID 28 (K): C 179.269 179.269 177.937 1.332 RESID 28 (K): CA 56.947 56.947 58.489 -1.542 RESID 28 (K): CB 33.645 33.645 32.144 1.501 RESID 28 (K): H 7.864 7.864 7.742 0.122 RESID 29 (K): N 113.309 113.309 116.337 -3.028 RESID 29 (K): HA 4.195 4.195 4.165 0.030 RESID 29 (K): C 178.869 178.869 177.143 1.726 RESID 29 (K): CA 57.826 57.826 58.549 -0.723 RESID 29 (K): CB 32.849 32.849 33.113 -0.264 RESID 29 (K): H 7.666 7.666 7.631 0.035 RESID 30 (W): N 108.469 108.469 114.684 -6.215 RESID 30 (W): HA 5.260 5.260 4.925 0.335 RESID 30 (W): C 176.975 176.975 174.553 2.422 RESID 30 (W): CA 55.592 55.592 55.463 0.129 RESID 30 (W): CB 31.448 31.448 28.629 2.819 RESID 30 (W): H 7.427 7.427 7.565 -0.138 RESID 31 (W): N 124.489 124.489 122.052 2.437 RESID 31 (W): HA 5.231 5.231 4.295 0.936 RESID 31 (W): C 175.907 175.907 175.905 0.002 RESID 31 (W): CA 56.687 56.687 57.916 -1.228 RESID 31 (W): CB 28.988 28.988 30.492 -1.504 RESID 31 (W): H 7.525 7.525 7.761 -0.236 RESID 32 (T): N 107.670 107.670 109.029 -1.359 RESID 32 (T): HA 5.064 5.064 4.593 0.471 RESID 32 (T): C 171.071 171.071 174.157 -3.086 RESID 32 (T): CA 57.486 57.486 60.078 -2.592 RESID 32 (T): CB 67.302 67.302 71.733 -4.431 RESID 32 (T): H 6.582 6.582 7.824 -1.242 RESID 33 (N): N 118.705 118.705 116.685 2.020 RESID 33 (N): HA 4.715 4.715 4.784 -0.069 RESID 33 (N): C 176.424 176.424 174.138 2.286 RESID 33 (N): CA 54.187 54.187 53.346 0.841 RESID 33 (N): CB 37.878 37.878 38.789 -0.911 RESID 33 (N): H 8.281 8.281 8.615 -0.334 RESID 34 (D): N 121.174 121.174 120.353 0.821 RESID 34 (D): HA 4.730 4.730 4.754 -0.024 RESID 34 (D): C 174.163 174.163 173.646 0.517 RESID 34 (D): CA 52.699 52.699 53.619 -0.920 RESID 34 (D): CB 40.440 40.440 41.600 -1.160 RESID 34 (D): H 6.751 6.751 7.797 -1.046 RESID 35 (I): N 120.932 120.932 122.693 -1.761 RESID 35 (I): HA 4.563 4.563 4.620 -0.057 RESID 35 (I): C 175.512 175.512 173.974 1.538 RESID 35 (I): CA 60.429 60.429 59.849 0.580 RESID 35 (I): CB 42.109 42.109 41.413 0.696 RESID 35 (I): H 6.805 6.805 8.027 -1.222 RESID 36 (S): N 117.993 117.993 119.577 -1.584 RESID 36 (S): HA 4.600 4.600 4.860 -0.260 RESID 36 (S): C 174.509 174.509 173.565 0.944 RESID 36 (S): CA 56.936 56.936 56.386 0.550 RESID 36 (S): CB 65.556 65.556 64.353 1.204 RESID 36 (S): H 7.508 7.508 8.223 -0.715 RESID 37 (G): N 112.153 112.153 114.321 -2.168 RESID 37 (G): C 175.786 175.786 172.376 3.410 RESID 37 (G): CA 44.868 44.868 45.459 -0.591 RESID 37 (G): H 8.914 8.914 8.849 0.065 RESID 38 (A): N 125.303 125.303 122.910 2.393 RESID 38 (A): HA 3.649 3.649 3.934 -0.285 RESID 38 (A): C 179.569 179.569 176.243 3.326 RESID 38 (A): CA 54.299 54.299 52.491 1.808 RESID 38 (A): CB 17.266 17.266 17.171 0.095 RESID 38 (A): H 10.037 10.037 8.246 1.791 RESID 39 (G): N 110.076 110.076 106.837 3.239 RESID 39 (G): C 175.023 175.023 174.445 0.578 RESID 39 (G): CA 45.930 45.930 43.920 2.010 RESID 39 (G): H 6.982 6.982 7.769 -0.787 RESID 40 (V): N 114.196 114.196 117.307 -3.111 RESID 40 (V): HA 4.284 4.284 4.360 -0.076 RESID 40 (V): C 177.795 177.795 176.341 1.454 RESID 40 (V): CA 61.133 61.133 61.313 -0.180 RESID 40 (V): CB 32.878 32.878 33.318 -0.440 RESID 40 (V): H 7.857 7.857 7.817 0.040 RESID 41 (V): N 120.950 120.950 121.276 -0.326 RESID 41 (V): HA 3.568 3.568 3.442 0.126 RESID 41 (V): C 177.788 177.788 176.679 1.109 RESID 41 (V): CA 66.196 66.196 64.748 1.448 RESID 41 (V): CB 31.188 31.188 31.286 -0.098 RESID 41 (V): H 8.469 8.469 8.459 0.010 RESID 42 (G): N 116.155 116.155 115.490 0.665 RESID 42 (G): C 176.032 176.032 174.120 1.912 RESID 42 (G): CA 44.392 44.392 44.636 -0.244 RESID 42 (G): H 9.266 9.266 8.833 0.433 RESID 43 (S): N 118.352 118.352 117.287 1.065 RESID 43 (S): HA 4.385 4.385 4.448 -0.063 RESID 43 (S): C 173.302 173.302 173.855 -0.553 RESID 43 (S): CA 59.910 59.910 58.304 1.606 RESID 43 (S): CB 63.931 63.931 64.519 -0.588 RESID 43 (S): H 8.408 8.408 8.155 0.253 RESID 44 (T): N 118.418 118.418 121.349 -2.931 RESID 44 (T): HA 4.815 4.815 4.677 0.138 RESID 44 (T): C 173.450 173.450 173.846 -0.396 RESID 44 (T): CA 62.444 62.444 61.283 1.161 RESID 44 (T): CB 69.663 69.663 70.688 -1.025 RESID 44 (T): H 8.386 8.386 8.114 0.272 RESID 45 (I): N 127.861 127.861 127.821 0.040 RESID 45 (I): HA 3.838 3.838 4.075 -0.237 RESID 45 (I): C 176.164 176.164 174.177 1.987 RESID 45 (I): CA 60.423 60.423 60.547 -0.124 RESID 45 (I): CB 37.533 37.533 38.401 -0.868 RESID 45 (I): H 9.423 9.423 8.864 0.559 RESID 46 (K): N 125.403 125.403 127.736 -2.333 RESID 46 (K): HA 4.523 4.523 5.046 -0.523 RESID 46 (K): C 176.574 176.574 174.908 1.666 RESID 46 (K): CA 55.626 55.626 54.352 1.274 RESID 46 (K): CB 31.949 31.949 35.346 -3.397 RESID 46 (K): H 8.388 8.388 8.460 -0.072 RESID 47 (F): N 124.081 124.081 124.503 -0.422 RESID 47 (F): HA 4.401 4.401 4.663 -0.262 RESID 47 (F): C 177.107 177.107 175.047 2.060 RESID 47 (F): CA 57.154 57.154 56.833 0.321 RESID 47 (F): CB 39.637 39.637 41.999 -2.362 RESID 47 (F): H 8.026 8.026 8.599 -0.573 RESID 48 (R): N 121.376 121.376 121.217 0.159 RESID 48 (R): HA 4.560 4.560 4.359 0.201 RESID 48 (R): C 175.042 175.042 175.199 -0.157 RESID 48 (R): CA 52.582 52.582 56.872 -4.290 RESID 48 (R): CB 32.558 32.558 31.065 1.493 RESID 48 (R): H 8.521 8.521 8.435 0.086 RESID 49 (F): N 121.884 121.884 124.788 -2.904 RESID 49 (F): HA 3.799 3.799 4.742 -0.943 RESID 49 (F): C 175.580 175.580 174.313 1.267 RESID 49 (F): CA 55.306 55.306 56.866 -1.560 RESID 49 (F): CB 37.110 37.110 41.789 -4.679 RESID 49 (F): H 8.649 8.649 8.346 0.303 RESID 50 (N): N 121.994 121.994 121.572 0.422 RESID 50 (N): HA 4.412 4.412 4.435 -0.023 RESID 50 (N): C 177.277 177.277 175.554 1.723 RESID 50 (N): CA 54.317 54.317 54.666 -0.348 RESID 50 (N): CB 37.124 37.124 38.205 -1.081 RESID 50 (N): H 9.296 9.296 7.771 1.525 RESID 51 (G): N 103.211 103.211 108.062 -4.851 RESID 51 (G): C 175.077 175.077 174.819 0.258 RESID 51 (G): CA 45.628 45.628 45.124 0.503 RESID 51 (G): H 8.532 8.532 7.676 0.856 RESID 52 (G): N 106.323 106.323 109.461 -3.138 RESID 52 (G): C 173.770 173.770 174.876 -1.106 RESID 52 (G): CA 43.487 43.487 44.583 -1.096 RESID 52 (G): H 7.215 7.215 8.359 -1.144 RESID 53 (G): N 109.867 109.867 109.720 0.147 RESID 53 (G): C 169.984 169.984 173.340 -3.356 RESID 53 (G): CA 45.504 45.504 43.439 2.065 RESID 53 (G): H 8.412 8.412 8.556 -0.144 RESID 54 (P): HA 5.363 5.363 4.262 1.101 RESID 54 (P): C 175.960 175.960 175.352 0.608 RESID 54 (P): CA 62.635 62.635 62.437 0.198 RESID 54 (P): CB 33.340 33.340 32.772 0.568 RESID 55 (D): N 118.374 118.374 120.820 -2.446 RESID 55 (D): HA 5.778 5.778 5.551 0.227 RESID 55 (D): C 176.144 176.144 174.489 1.655 RESID 55 (D): CA 51.576 51.576 52.900 -1.324 RESID 55 (D): CB 41.471 41.471 45.096 -3.626 RESID 55 (D): H 6.732 6.732 7.968 -1.236 RESID 56 (F): N 116.916 116.916 120.020 -3.104 RESID 56 (F): HA 5.083 5.083 4.993 0.090 RESID 56 (F): C 175.088 175.088 174.640 0.448 RESID 56 (F): CA 57.362 57.362 56.547 0.815 RESID 56 (F): CB 43.296 43.296 42.323 0.973 RESID 56 (F): H 9.140 9.140 8.932 0.208 RESID 57 (K): N 123.219 123.219 124.681 -1.462 RESID 57 (K): HA 5.238 5.238 4.686 0.552 RESID 57 (K): C 177.979 177.979 175.758 2.221 RESID 57 (K): CA 54.310 54.310 55.352 -1.042 RESID 57 (K): CB 33.930 33.930 34.589 -0.659 RESID 57 (K): H 9.574 9.574 9.066 0.508 RESID 58 (V): N 127.037 127.037 128.225 -1.188 RESID 58 (V): HA 4.667 4.667 4.604 0.063 RESID 58 (V): C 178.738 178.738 176.500 2.238 RESID 58 (V): CA 63.756 63.756 63.037 0.719 RESID 58 (V): CB 31.733 31.733 31.737 -0.004 RESID 58 (V): H 9.196 9.196 8.839 0.357 RESID 59 (T): N 120.775 120.775 120.266 0.509 RESID 59 (T): HA 4.716 4.716 4.473 0.243 RESID 59 (T): C 177.001 177.001 174.653 2.348 RESID 59 (T): CA 62.615 62.615 62.104 0.511 RESID 59 (T): CB 69.528 69.528 69.813 -0.285 RESID 59 (T): H 9.470 9.470 9.302 0.168 RESID 60 (K): N 123.315 123.315 121.302 2.013 RESID 60 (K): HA 4.432 4.432 4.542 -0.110 RESID 60 (K): C 174.225 174.225 173.964 0.261 RESID 60 (K): CA 57.919 57.919 56.670 1.249 RESID 60 (K): CB 35.331 35.331 36.100 -0.769 RESID 60 (K): H 7.819 7.819 7.647 0.172 RESID 61 (L): N 125.573 125.573 126.423 -0.850 RESID 61 (L): HA 5.215 5.215 5.132 0.083 RESID 61 (L): C 177.508 177.508 175.868 1.640 RESID 61 (L): CA 54.354 54.354 53.711 0.643 RESID 61 (L): CB 44.769 44.769 44.687 0.082 RESID 61 (L): H 8.354 8.354 8.589 -0.235 RESID 62 (I): N 124.326 124.326 124.565 -0.239 RESID 62 (I): HA 4.771 4.771 4.623 0.148 RESID 62 (I): C 175.200 175.200 174.194 1.006 RESID 62 (I): CA 57.956 57.956 56.979 0.977 RESID 62 (I): CB 38.287 38.287 39.686 -1.399 RESID 62 (I): H 9.340 9.340 9.062 0.278 RESID 63 (P): HA 3.288 3.288 3.926 -0.638 RESID 63 (P): CB 31.868 31.868 31.287 0.581 RESID 64 (N): N 113.559 113.559 115.528 -1.969 RESID 64 (N): HA 3.455 3.455 3.857 -0.402 RESID 64 (N): C 174.053 174.053 174.214 -0.161 RESID 64 (N): CA 55.372 55.372 54.299 1.073 RESID 64 (N): CB 36.870 36.870 36.651 0.219 RESID 64 (N): H 4.547 4.547 6.993 -2.446 RESID 65 (K): N 116.786 116.786 118.005 -1.219 RESID 65 (K): HA 4.813 4.813 4.498 0.315 RESID 65 (K): C 176.349 176.349 174.595 1.754 RESID 65 (K): CA 59.028 59.028 57.618 1.410 RESID 65 (K): CB 36.436 36.436 35.615 0.821 RESID 65 (K): H 8.222 8.222 8.113 0.109 RESID 66 (T): N 114.184 114.184 116.941 -2.757 RESID 66 (T): HA 5.462 5.462 5.441 0.021 RESID 66 (T): C 173.770 173.770 172.836 0.934 RESID 66 (T): CA 62.725 62.725 61.592 1.133 RESID 66 (T): CB 73.439 73.439 72.215 1.224 RESID 66 (T): H 8.667 8.667 7.761 0.905 RESID 67 (V): N 127.075 127.075 126.854 0.221 RESID 67 (V): HA 4.706 4.706 4.714 -0.008 RESID 67 (V): C 176.093 176.093 174.473 1.620 RESID 67 (V): CA 61.958 61.958 60.663 1.295 RESID 67 (V): CB 36.177 36.177 35.198 0.979 RESID 67 (V): H 8.777 8.777 8.810 -0.033 RESID 68 (C): N 122.749 122.749 126.219 -3.470 RESID 68 (C): HA 5.483 5.483 5.294 0.189 RESID 68 (C): C 174.607 174.607 174.349 0.258 RESID 68 (C): CA 57.137 57.137 57.388 -0.251 RESID 68 (C): CB 30.674 30.674 28.774 1.900 RESID 68 (C): H 8.987 8.987 8.798 0.189 RESID 69 (W): N 123.217 123.217 124.424 -1.207 RESID 69 (W): HA 6.312 6.312 5.739 0.573 RESID 69 (W): C 178.064 178.064 175.242 2.822 RESID 69 (W): CA 52.798 52.798 54.121 -1.323 RESID 69 (W): CB 36.140 36.140 32.797 3.344 RESID 69 (W): H 9.612 9.612 9.424 0.188 RESID 70 (Q): N 122.556 122.556 120.474 2.082 RESID 70 (Q): HA 5.284 5.284 4.886 0.398 RESID 70 (Q): C 176.295 176.295 174.848 1.447 RESID 70 (Q): CA 54.886 54.886 54.261 0.625 RESID 70 (Q): CB 33.277 33.277 32.944 0.333 RESID 70 (Q): H 10.132 10.132 9.163 0.969 RESID 71 (H): N 128.443 128.443 127.600 0.843 RESID 71 (H): HA 3.986 3.986 4.554 -0.568 RESID 71 (H): C 175.251 175.251 173.956 1.295 RESID 71 (H): CA 60.992 60.992 58.164 2.828 RESID 71 (H): CB 31.226 31.226 31.100 0.126 RESID 71 (H): H 8.947 8.947 8.547 0.400 RESID 72 (A): N 131.788 131.788 127.301 4.487 RESID 72 (A): HA 4.707 4.707 4.636 0.071 RESID 72 (A): C 176.274 176.274 174.668 1.606 RESID 72 (A): CA 50.501 50.501 51.452 -0.951 RESID 72 (A): CB 21.372 21.372 22.260 -0.888 RESID 72 (A): H 7.954 7.954 8.091 -0.137 RESID 73 (G): N 107.065 107.065 107.770 -0.705 RESID 73 (G): C 175.476 175.476 173.506 1.970 RESID 73 (G): CA 44.907 44.907 45.045 -0.138 RESID 73 (G): H 8.037 8.037 8.099 -0.062 RESID 74 (N): N 117.053 117.053 118.634 -1.581 RESID 74 (N): HA 5.258 5.258 4.836 0.422 RESID 74 (N): C 175.858 175.858 175.448 0.410 RESID 74 (N): CA 52.628 52.628 53.010 -0.382 RESID 74 (N): CB 39.618 39.618 38.748 0.870 RESID 74 (N): H 8.214 8.214 8.606 -0.392 RESID 75 (M): N 118.795 118.795 120.739 -1.944 RESID 75 (M): HA 4.972 4.972 4.490 0.482 RESID 75 (M): C 176.426 176.426 174.132 2.294 RESID 75 (M): CA 52.203 52.203 53.966 -1.763 RESID 75 (M): CB 35.318 35.318 32.416 2.902 RESID 75 (M): H 8.685 8.685 7.628 1.057 RESID 76 (P): HA 4.918 4.918 4.190 0.728 RESID 76 (P): C 179.193 179.193 177.137 2.056 RESID 76 (P): CA 62.896 62.896 62.926 -0.030 RESID 76 (P): CB 32.869 32.869 31.852 1.016 RESID 77 (E): N 124.888 124.888 122.646 2.242 RESID 77 (E): HA 3.802 3.802 3.901 -0.099 RESID 77 (E): C 181.035 181.035 178.667 2.368 RESID 77 (E): CA 60.350 60.350 59.901 0.449 RESID 77 (E): CB 29.167 29.167 29.425 -0.259 RESID 77 (E): H 9.141 9.141 8.756 0.385 RESID 78 (S): N 111.049 111.049 112.874 -1.825 RESID 78 (S): HA 4.335 4.335 4.309 0.026 RESID 78 (S): C 174.864 174.864 175.514 -0.650 RESID 78 (S): CA 60.184 60.184 60.615 -0.431 RESID 78 (S): CB 63.543 63.543 62.831 0.712 RESID 78 (S): H 8.349 8.349 8.227 0.122 RESID 79 (W): N 115.554 115.554 120.609 -5.055 RESID 79 (W): HA 4.315 4.315 4.638 -0.323 RESID 79 (W): C 178.135 178.135 177.607 0.528 RESID 79 (W): CA 54.664 54.664 56.893 -2.229 RESID 79 (W): CB 26.956 26.956 29.264 -2.308 RESID 79 (W): H 7.492 7.492 7.632 -0.140 RESID 80 (M): N 123.060 123.060 116.816 6.244 RESID 80 (M): HA 4.677 4.677 4.733 -0.056 RESID 80 (M): C 179.026 179.026 178.613 0.413 RESID 80 (M): CA 58.410 58.410 58.241 0.169 RESID 80 (M): CB 32.136 32.136 33.525 -1.389 RESID 80 (M): H 7.570 7.570 7.893 -0.323 RESID 81 (G): N 112.489 112.489 108.562 3.927 RESID 81 (G): C 176.316 176.316 173.504 2.812 RESID 81 (G): CA 45.856 45.856 44.822 1.034 RESID 81 (G): H 9.025 9.025 7.995 1.030 RESID 82 (T): N 110.515 110.515 112.211 -1.696 RESID 82 (T): HA 4.925 4.925 4.628 0.297 RESID 82 (T): C 175.233 175.233 173.133 2.100 RESID 82 (T): CA 61.666 61.666 60.071 1.595 RESID 82 (T): CB 72.105 72.105 71.549 0.556 RESID 82 (T): H 8.201 8.201 7.656 0.545 RESID 83 (E): N 117.578 117.578 121.725 -4.147 RESID 83 (E): HA 5.304 5.304 5.211 0.093 RESID 83 (E): C 175.305 175.305 174.717 0.588 RESID 83 (E): CA 54.829 54.829 55.075 -0.246 RESID 83 (E): CB 33.779 33.779 34.253 -0.474 RESID 83 (E): H 8.098 8.098 8.180 -0.082 RESID 84 (I): N 122.729 122.729 121.970 0.759 RESID 84 (I): HA 4.844 4.844 4.693 0.151 RESID 84 (I): C 175.731 175.731 174.049 1.682 RESID 84 (I): CA 59.132 59.132 59.553 -0.421 RESID 84 (I): CB 41.465 41.465 41.651 -0.187 RESID 84 (I): H 9.191 9.191 9.130 0.061 RESID 85 (S): N 119.684 119.684 119.379 0.305 RESID 85 (S): HA 5.269 5.269 5.107 0.162 RESID 85 (S): C 173.140 173.140 172.760 0.380 RESID 85 (S): CA 55.616 55.616 55.541 0.075 RESID 85 (S): CB 66.396 66.396 65.373 1.023 RESID 85 (S): H 8.264 8.264 8.480 -0.216 RESID 86 (F): N 120.734 120.734 124.222 -3.488 RESID 86 (F): HA 4.808 4.808 5.055 -0.247 RESID 86 (F): C 175.882 175.882 174.469 1.413 RESID 86 (F): CA 56.145 56.145 56.409 -0.264 RESID 86 (F): CB 41.089 41.089 40.191 0.898 RESID 86 (F): H 9.202 9.202 9.154 0.048 RESID 87 (Q): N 120.452 120.452 124.618 -4.166 RESID 87 (Q): HA 5.421 5.421 5.092 0.329 RESID 87 (Q): C 176.561 176.561 174.667 1.894 RESID 87 (Q): CA 53.950 53.950 54.107 -0.157 RESID 87 (Q): CB 30.701 30.701 30.472 0.229 RESID 87 (Q): H 8.663 8.663 8.864 -0.201 RESID 88 (L): N 126.610 126.610 129.128 -2.518 RESID 88 (L): HA 5.450 5.450 5.077 0.373 RESID 88 (L): C 178.015 178.015 176.817 1.198 RESID 88 (L): CA 54.286 54.286 54.202 0.084 RESID 88 (L): CB 41.965 41.965 43.024 -1.059 RESID 88 (L): H 9.315 9.315 8.788 0.527 RESID 89 (E): N 123.568 123.568 124.631 -1.063 RESID 89 (E): HA 4.792 4.792 4.704 0.088 RESID 89 (E): C 176.006 176.006 175.413 0.593 RESID 89 (E): CA 55.458 55.458 54.490 0.968 RESID 89 (E): CB 32.625 32.625 32.978 -0.353 RESID 89 (E): H 8.862 8.862 9.196 -0.334 RESID 90 (T): N 124.266 124.266 123.264 1.002 RESID 90 (T): HA 4.828 4.828 4.076 0.752 RESID 90 (T): C 175.572 175.572 174.042 1.530 RESID 90 (T): CA 63.397 63.397 63.775 -0.378 RESID 90 (T): CB 69.628 69.628 69.232 0.396 RESID 90 (T): H 9.120 9.120 8.592 0.528 RESID 91 (V): N 125.506 125.506 126.225 -0.719 RESID 91 (V): HA 4.497 4.497 4.152 0.345 RESID 91 (V): C 176.665 176.665 175.538 1.127 RESID 91 (V): CA 61.191 61.191 59.989 1.202 RESID 91 (V): CB 33.502 33.502 33.931 -0.429 RESID 91 (V): H 8.729 8.729 8.057 0.672 RESID 92 (E): C 177.778 177.778 176.855 0.923 RESID 93 (N): N 115.899 115.899 116.002 -0.103 RESID 93 (N): C 174.644 174.644 175.458 -0.814 RESID 93 (N): H 8.372 8.372 8.261 0.111 RESID 94 (Q): N 114.412 114.412 116.650 -2.238 RESID 94 (Q): HA 4.618 4.618 4.513 0.105 RESID 94 (Q): C 173.810 173.810 174.187 -0.377 RESID 94 (Q): CA 54.663 54.663 54.685 -0.022 RESID 94 (Q): CB 29.779 29.779 32.456 -2.677 RESID 94 (Q): H 7.505 7.505 7.668 -0.163 RESID 95 (T): N 117.223 117.223 116.965 0.258 RESID 95 (T): HA 4.889 4.889 4.881 0.008 RESID 95 (T): C 175.599 175.599 173.558 2.041 RESID 95 (T): CA 61.633 61.633 61.842 -0.209 RESID 95 (T): CB 70.071 70.071 70.507 -0.436 RESID 95 (T): H 8.975 8.975 8.411 0.564 RESID 96 (F): N 125.360 125.360 126.356 -0.996 RESID 96 (F): HA 4.732 4.732 4.835 -0.103 RESID 96 (F): C 176.859 176.859 174.976 1.883 RESID 96 (F): CA 58.180 58.180 54.544 3.636 RESID 96 (F): CB 40.094 40.094 40.209 -0.115 RESID 96 (F): H 9.499 9.499 9.367 0.132 RESID 97 (V): N 122.027 122.027 124.278 -2.251 RESID 97 (V): HA 4.517 4.517 4.358 0.159 RESID 97 (V): C 175.876 175.876 175.331 0.545 RESID 97 (V): CA 61.363 61.363 61.783 -0.420 RESID 97 (V): CB 32.379 32.379 32.692 -0.313 RESID 97 (V): H 9.394 9.394 9.202 0.192 RESID 98 (R): N 126.680 126.680 127.489 -0.809 RESID 98 (R): HA 4.191 4.191 4.820 -0.629 RESID 98 (R): C 176.185 176.185 174.954 1.231 RESID 98 (R): CA 54.801 54.801 55.018 -0.217 RESID 98 (R): CB 29.500 29.500 30.704 -1.204 RESID 98 (R): H 9.245 9.245 9.244 0.001 RESID 99 (F): N 131.125 131.125 128.549 2.576 RESID 99 (F): HA 4.872 4.872 5.074 -0.202 RESID 99 (F): C 174.793 174.793 173.955 0.838 RESID 99 (F): CA 55.727 55.727 56.396 -0.669 RESID 99 (F): CB 42.571 42.571 41.751 0.820 RESID 99 (F): H 8.723 8.723 9.346 -0.623 RESID 100 (T): N 124.512 124.512 125.639 -1.127 RESID 100 (T): HA 5.062 5.062 4.877 0.185 RESID 100 (T): C 173.105 173.105 172.009 1.096 RESID 100 (T): CA 59.971 59.971 60.909 -0.938 RESID 100 (T): CB 71.127 71.127 70.366 0.761 RESID 100 (T): H 8.020 8.020 8.093 -0.073 RESID 101 (H): N 127.719 127.719 127.973 -0.254 RESID 101 (H): HA 5.043 5.043 5.375 -0.332 RESID 101 (H): C 176.440 176.440 174.257 2.183 RESID 101 (H): CA 52.905 52.905 53.385 -0.480 RESID 101 (H): CB 32.335 32.335 32.219 0.116 RESID 101 (H): H 8.714 8.714 8.903 -0.189 RESID 102 (S): N 121.048 121.048 122.681 -1.633 RESID 102 (S): HA 5.023 5.023 5.129 -0.106 RESID 102 (S): C 175.564 175.564 174.049 1.515 RESID 102 (S): CA 57.264 57.264 56.696 0.568 RESID 102 (S): CB 66.564 66.564 66.068 0.496 RESID 102 (S): H 9.804 9.804 9.026 0.778 RESID 103 (N): N 110.931 110.931 115.339 -4.408 RESID 103 (N): HA 4.392 4.392 4.399 -0.007 RESID 103 (N): C 176.631 176.631 173.845 2.786 RESID 103 (N): CA 54.386 54.386 54.380 0.006 RESID 103 (N): CB 36.533 36.533 36.544 -0.011 RESID 103 (N): H 8.304 8.304 8.698 -0.394 RESID 104 (W): N 119.944 119.944 118.927 1.017 RESID 104 (W): HA 4.282 4.282 4.794 -0.512 RESID 104 (W): C 179.325 179.325 177.033 2.292 RESID 104 (W): CA 58.316 58.316 56.456 1.860 RESID 104 (W): CB 27.723 27.723 30.351 -2.628 RESID 104 (W): H 8.669 8.669 8.544 0.125 RESID 105 (H): N 121.315 121.315 122.681 -1.366 RESID 105 (H): HA 4.466 4.466 4.371 0.095 RESID 105 (H): C 176.866 176.866 175.149 1.717 RESID 105 (H): CA 59.426 59.426 58.604 0.822 RESID 105 (H): CB 31.018 31.018 30.925 0.093 RESID 105 (H): H 8.919 8.919 9.088 -0.169 RESID 106 (E): N 112.392 112.392 115.781 -3.389 RESID 106 (E): HA 4.529 4.529 4.525 0.004 RESID 106 (E): C 175.482 175.482 175.519 -0.037 RESID 106 (E): CA 54.346 54.346 54.779 -0.433 RESID 106 (E): CB 32.316 32.316 31.262 1.054 RESID 106 (E): H 7.800 7.800 8.052 -0.252 RESID 107 (T): N 117.872 117.872 113.563 4.309 RESID 107 (T): HA 4.261 4.261 4.146 0.115 RESID 107 (T): C 175.517 175.517 174.517 1.000 RESID 107 (T): CA 63.456 63.456 62.070 1.386 RESID 107 (T): CB 68.072 68.072 67.710 0.362 RESID 107 (T): H 8.668 8.668 8.395 0.273 RESID 108 (T): N 116.177 116.177 117.888 -1.711 RESID 108 (T): HA 4.720 4.720 4.450 0.270 RESID 108 (T): C 176.376 176.376 175.382 0.994 RESID 108 (T): CA 59.356 59.356 59.914 -0.558 RESID 108 (T): CB 73.275 73.275 70.754 2.521 RESID 108 (T): H 6.802 6.802 7.859 -1.057 RESID 109 (D): C 179.100 179.100 177.672 1.428 RESID 109 (D): CA 57.460 57.460 56.765 0.695 RESID 109 (D): CB 40.168 40.168 40.340 -0.172 RESID 110 (F): N 119.151 119.151 120.578 -1.427 RESID 110 (F): HA 4.551 4.551 3.796 0.755 RESID 110 (F): C 179.054 179.054 176.920 2.134 RESID 110 (F): CA 60.711 60.711 60.712 -0.001 RESID 110 (F): CB 38.427 38.427 38.506 -0.079 RESID 110 (F): H 8.463 8.463 7.542 0.921 RESID 111 (M): N 122.801 122.801 118.669 4.132 RESID 111 (M): HA 3.061 3.061 3.182 -0.121 RESID 111 (M): C 178.661 178.661 177.390 1.271 RESID 111 (M): CA 59.888 59.888 57.845 2.043 RESID 111 (M): CB 31.587 31.587 30.850 0.737 RESID 111 (M): H 8.261 8.261 7.669 0.592 RESID 112 (A): N 121.236 121.236 120.676 0.560 RESID 112 (A): HA 3.837 3.837 3.835 0.002 RESID 112 (A): C 179.201 179.201 179.452 -0.251 RESID 112 (A): CA 54.789 54.789 54.786 0.003 RESID 112 (A): CB 18.163 18.163 17.909 0.254 RESID 112 (A): H 7.744 7.744 7.458 0.286 RESID 113 (H): N 116.411 116.411 118.228 -1.817 RESID 113 (H): HA 4.333 4.333 4.174 0.159 RESID 113 (H): C 178.145 178.145 177.960 0.185 RESID 113 (H): CA 60.201 60.201 58.517 1.683 RESID 113 (H): CB 29.841 29.841 29.811 0.030 RESID 113 (H): H 8.275 8.275 8.189 0.086 RESID 114 (C): N 114.740 114.740 116.918 -2.178 RESID 114 (C): HA 3.961 3.961 3.941 0.020 RESID 114 (C): C 177.431 177.431 176.628 0.803 RESID 114 (C): CA 63.491 63.491 63.493 -0.002 RESID 114 (C): CB 26.608 26.608 26.491 0.117 RESID 114 (C): H 8.456 8.456 7.971 0.485 RESID 115 (N): N 120.985 120.985 119.359 1.626 RESID 115 (N): HA 4.709 4.709 4.639 0.070 RESID 115 (N): C 179.521 179.521 177.224 2.297 RESID 115 (N): CA 58.086 58.086 56.605 1.480 RESID 115 (N): CB 38.919 38.919 38.545 0.374 RESID 115 (N): H 8.983 8.983 8.193 0.790 RESID 116 (T): N 119.651 119.651 111.676 7.975 RESID 116 (T): HA 4.227 4.227 3.979 0.248 RESID 116 (T): C 177.405 177.405 176.442 0.963 RESID 116 (T): CA 67.150 67.150 65.591 1.559 RESID 116 (T): CB 68.365 68.365 68.641 -0.276 RESID 116 (T): H 8.704 8.704 7.983 0.721 RESID 117 (K): N 121.343 121.343 122.358 -1.015 RESID 117 (K): HA 4.280 4.280 3.415 0.865 RESID 117 (K): C 180.250 180.250 178.135 2.115 RESID 117 (K): CA 57.102 57.102 58.928 -1.826 RESID 117 (K): CB 30.486 30.486 31.602 -1.116 RESID 117 (K): H 9.148 9.148 7.444 1.704 RESID 118 (W): N 117.603 117.603 119.628 -2.025 RESID 118 (W): HA 4.880 4.880 4.181 0.699 RESID 118 (W): C 180.118 180.118 178.070 2.048 RESID 118 (W): CA 59.768 59.768 60.214 -0.446 RESID 118 (W): CB 30.516 30.516 28.875 1.641 RESID 118 (W): H 9.212 9.212 8.064 1.148 RESID 119 (A): N 117.358 117.358 121.477 -4.119 RESID 119 (A): HA 3.423 3.423 3.764 -0.341 RESID 119 (A): C 179.726 179.726 179.062 0.664 RESID 119 (A): CA 55.525 55.525 54.894 0.631 RESID 119 (A): CB 18.390 18.390 17.779 0.611 RESID 119 (A): H 7.132 7.132 7.506 -0.374 RESID 120 (V): N 112.004 112.004 118.924 -6.920 RESID 120 (V): H 7.188 7.188 7.536 -0.348 RESID 121 (F): HA 5.065 5.065 4.268 0.797 RESID 121 (F): C 178.810 178.810 178.575 0.235 RESID 121 (F): CA 61.666 61.666 59.543 2.123 RESID 121 (F): CB 37.803 37.803 37.617 0.186 RESID 122 (L): N 121.854 121.854 119.444 2.410 RESID 122 (L): HA 4.001 4.001 3.748 0.253 RESID 122 (L): C 180.149 180.149 178.835 1.314 RESID 122 (L): CA 57.579 57.579 57.504 0.075 RESID 122 (L): CB 39.674 39.674 41.730 -2.057 RESID 122 (L): H 8.598 8.598 8.077 0.521 RESID 123 (L): N 120.284 120.284 120.634 -0.350 RESID 123 (L): HA 4.010 4.010 3.797 0.213 RESID 123 (L): C 179.701 179.701 178.233 1.468 RESID 123 (L): CA 57.891 57.891 58.298 -0.407 RESID 123 (L): CB 40.233 40.233 41.401 -1.168 RESID 123 (L): H 8.154 8.154 8.299 -0.145 RESID 124 (S): N 113.478 113.478 114.726 -1.248 RESID 124 (S): HA 4.586 4.586 4.091 0.495 RESID 124 (S): C 177.749 177.749 176.576 1.173 RESID 124 (S): CA 60.660 60.660 61.528 -0.868 RESID 124 (S): CB 62.601 62.601 63.179 -0.578 RESID 124 (S): H 7.537 7.537 8.158 -0.621 RESID 125 (L): N 120.955 120.955 122.595 -1.640 RESID 125 (L): HA 3.666 3.666 3.454 0.212 RESID 125 (L): C 177.940 177.940 177.614 0.326 RESID 125 (L): CA 58.522 58.522 57.211 1.311 RESID 125 (L): CB 39.723 39.723 40.894 -1.171 RESID 125 (L): H 8.021 8.021 7.926 0.095 RESID 126 (K): N 118.428 118.428 119.520 -1.092 RESID 126 (K): HA 4.571 4.571 3.929 0.642 RESID 126 (K): C 178.885 178.885 178.592 0.293 RESID 126 (K): CA 60.166 60.166 59.780 0.386 RESID 126 (K): CB 33.096 33.096 32.096 1.000 RESID 126 (K): H 7.899 7.899 7.948 -0.049 RESID 127 (D): N 119.536 119.536 120.035 -0.499 RESID 127 (D): HA 4.533 4.533 4.471 0.062 RESID 127 (D): C 180.864 180.864 178.464 2.400 RESID 127 (D): CA 57.746 57.746 57.131 0.615 RESID 127 (D): CB 39.836 39.836 40.387 -0.551 RESID 127 (D): H 8.620 8.620 8.013 0.607 RESID 128 (A): N 123.280 123.280 122.715 0.565 RESID 128 (A): HA 3.727 3.727 4.307 -0.580 RESID 128 (A): C 181.336 181.336 179.927 1.409 RESID 128 (A): CA 55.520 55.520 55.126 0.394 RESID 128 (A): CB 17.148 17.148 18.581 -1.433 RESID 128 (A): H 9.439 9.439 8.114 1.325 RESID 129 (L): N 115.298 115.298 118.209 -2.911 RESID 129 (L): HA 4.205 4.205 4.010 0.195 RESID 129 (L): C 179.484 179.484 178.852 0.632 RESID 129 (L): CA 55.652 55.652 57.505 -1.853 RESID 129 (L): CB 41.519 41.519 41.929 -0.410 RESID 129 (L): H 7.664 7.664 7.796 -0.132 RESID 130 (E): N 117.821 117.821 118.597 -0.776 RESID 130 (E): HA 4.298 4.298 4.089 0.209 RESID 130 (E): C 179.567 179.567 177.919 1.648 RESID 130 (E): CA 58.884 58.884 58.824 0.060 RESID 130 (E): CB 30.801 30.801 30.309 0.492 RESID 130 (E): H 8.605 8.605 7.946 0.659 RESID 131 (I): N 112.140 112.140 115.993 -3.853 RESID 131 (I): HA 4.714 4.714 4.283 0.431 RESID 131 (I): C 178.233 178.233 177.214 1.019 RESID 131 (I): CA 60.993 60.993 61.739 -0.746 RESID 131 (I): CB 39.576 39.576 40.223 -0.647 RESID 131 (I): H 8.552 8.552 7.807 0.745 RESID 132 (G): N 108.998 108.998 107.242 1.756 RESID 132 (G): C 174.957 174.957 174.849 0.108 RESID 132 (G): CA 46.079 46.079 45.000 1.079 RESID 132 (G): H 7.269 7.269 8.311 -1.042 RESID 133 (K): N 120.920 120.920 120.094 0.826 RESID 133 (K): HA 4.652 4.652 4.147 0.505 RESID 133 (K): C 175.857 175.857 177.898 -2.041 RESID 133 (K): CA 55.761 55.761 57.466 -1.705 RESID 133 (K): CB 33.965 33.965 32.741 1.224 RESID 133 (K): H 7.024 7.024 7.822 -0.798 N HA C CA CB H RESID 3 (N): -5.048 -0.100 0.936 -0.698 -0.612 -0.342 RESID 4 (I): -0.621 -0.391 0.225 1.676 1.946 -0.377 RESID 5 (N): -0.614 -0.128 -0.469 0.692 0.493 -0.672 RESID 6 (H): -2.127 0.474 4.045 -0.359 4.987 0.251 RESID 7 (R): -1.746 -0.439 -0.779 1.498 1.536 0.605 RESID 8 (I): -5.107 ----- ----- ----- ----- -0.495 RESID 10 (I): -3.513 -0.804 1.884 -0.403 -1.199 -0.557 RESID 11 (K): 5.690 0.247 -0.001 -1.452 -1.571 1.690 RESID 12 (A): 0.484 -0.102 1.172 -0.899 0.104 -0.184 RESID 13 (S): 2.559 -0.245 -0.237 0.271 -0.712 0.020 RESID 14 (P): ----- -0.272 0.436 0.521 -0.589 ----- RESID 15 (E): -3.001 -0.186 1.618 0.122 -0.424 0.269 RESID 16 (K): 0.440 -0.121 2.018 -0.846 -0.705 -0.326 RESID 17 (I): 0.391 -0.287 0.007 0.184 -0.520 0.011 RESID 18 (Y): -0.744 -0.250 3.424 0.671 0.673 1.077 RESID 19 (Q): 1.616 -0.077 0.785 1.103 -0.745 -0.034 RESID 20 (A): 1.407 -0.124 -1.316 -0.740 -0.907 -0.381 RESID 21 (L): -0.837 -0.695 1.404 -0.835 1.840 -0.416 RESID 22 (T): -6.054 0.123 0.978 -0.269 1.438 -0.409 RESID 23 (T): -9.079 0.363 0.654 -2.740 1.105 -0.295 RESID 24 (D): -0.154 0.056 1.523 0.282 -0.437 0.370 RESID 25 (D): -3.023 -0.147 1.140 0.296 0.375 0.057 RESID 26 (G): 0.494 ----- 0.611 1.137 ----- -0.339 RESID 27 (L): 2.064 1.134 2.185 1.090 2.821 0.322 RESID 28 (K): 1.079 0.129 1.332 -1.542 1.501 0.122 RESID 29 (K): -3.028 0.030 1.726 -0.723 -0.264 0.035 RESID 30 (W): -6.215 0.335 2.422 0.129 2.819 -0.138 RESID 31 (W): 2.437 0.936 0.002 -1.228 -1.504 -0.236 RESID 32 (T): -1.359 0.471 -3.086 -2.592 -4.431 -1.242 RESID 33 (N): 2.020 -0.069 2.286 0.841 -0.911 -0.334 RESID 34 (D): 0.821 -0.024 0.517 -0.920 -1.160 -1.046 RESID 35 (I): -1.761 -0.057 1.538 0.580 0.696 -1.222 RESID 36 (S): -1.584 -0.260 0.944 0.550 1.204 -0.715 RESID 37 (G): -2.168 ----- 3.410 -0.591 ----- 0.065 RESID 38 (A): 2.393 -0.285 3.326 1.808 0.095 1.791 RESID 39 (G): 3.239 ----- 0.578 2.010 ----- -0.787 RESID 40 (V): -3.111 -0.076 1.454 -0.180 -0.440 0.040 RESID 41 (V): -0.326 0.126 1.109 1.448 -0.098 0.010 RESID 42 (G): 0.665 ----- 1.912 -0.244 ----- 0.433 RESID 43 (S): 1.065 -0.063 -0.553 1.606 -0.588 0.253 RESID 44 (T): -2.931 0.138 -0.396 1.161 -1.025 0.272 RESID 45 (I): 0.040 -0.237 1.987 -0.124 -0.868 0.559 RESID 46 (K): -2.333 -0.523 1.666 1.274 -3.397 -0.072 RESID 47 (F): -0.422 -0.262 2.060 0.321 -2.362 -0.573 RESID 48 (R): 0.159 0.201 -0.157 -4.290 1.493 0.086 RESID 49 (F): -2.904 -0.943 1.267 -1.560 -4.679 0.303 RESID 50 (N): 0.422 -0.023 1.723 -0.348 -1.081 1.525 RESID 51 (G): -4.851 ----- 0.258 0.503 ----- 0.856 RESID 52 (G): -3.138 ----- -1.106 -1.096 ----- -1.144 RESID 53 (G): 0.147 ----- -3.356 2.065 ----- -0.144 RESID 54 (P): ----- 1.101 0.608 0.198 0.568 ----- RESID 55 (D): -2.446 0.227 1.655 -1.324 -3.626 -1.236 RESID 56 (F): -3.104 0.090 0.448 0.815 0.973 0.208 RESID 57 (K): -1.462 0.552 2.221 -1.042 -0.659 0.508 RESID 58 (V): -1.188 0.063 2.238 0.719 -0.004 0.357 RESID 59 (T): 0.509 0.243 2.348 0.511 -0.285 0.168 RESID 60 (K): 2.013 -0.110 0.261 1.249 -0.769 0.172 RESID 61 (L): -0.850 0.083 1.640 0.643 0.082 -0.235 RESID 62 (I): -0.239 0.148 1.006 0.977 -1.399 0.278 RESID 63 (P): ----- -0.638 ----- ----- 0.581 ----- RESID 64 (N): -1.969 -0.402 -0.161 1.073 0.219 -2.446 RESID 65 (K): -1.219 0.315 1.754 1.410 0.821 0.109 RESID 66 (T): -2.757 0.021 0.934 1.133 1.224 0.905 RESID 67 (V): 0.221 -0.008 1.620 1.295 0.979 -0.033 RESID 68 (C): -3.470 0.189 0.258 -0.251 1.900 0.189 RESID 69 (W): -1.207 0.573 2.822 -1.323 3.344 0.188 RESID 70 (Q): 2.082 0.398 1.447 0.625 0.333 0.969 RESID 71 (H): 0.843 -0.568 1.295 2.828 0.126 0.400 RESID 72 (A): 4.487 0.071 1.606 -0.951 -0.888 -0.137 RESID 73 (G): -0.705 ----- 1.970 -0.138 ----- -0.062 RESID 74 (N): -1.581 0.422 0.410 -0.382 0.870 -0.392 RESID 75 (M): -1.944 0.482 2.294 -1.763 2.902 1.057 RESID 76 (P): ----- 0.728 2.056 -0.030 1.016 ----- RESID 77 (E): 2.242 -0.099 2.368 0.449 -0.259 0.385 RESID 78 (S): -1.825 0.026 -0.650 -0.431 0.712 0.122 RESID 79 (W): -5.055 -0.323 0.528 -2.229 -2.308 -0.140 RESID 80 (M): 6.244 -0.056 0.413 0.169 -1.389 -0.323 RESID 81 (G): 3.927 ----- 2.812 1.034 ----- 1.030 RESID 82 (T): -1.696 0.297 2.100 1.595 0.556 0.545 RESID 83 (E): -4.147 0.093 0.588 -0.246 -0.474 -0.082 RESID 84 (I): 0.759 0.151 1.682 -0.421 -0.187 0.061 RESID 85 (S): 0.305 0.162 0.380 0.075 1.023 -0.216 RESID 86 (F): -3.488 -0.247 1.413 -0.264 0.898 0.048 RESID 87 (Q): -4.166 0.329 1.894 -0.157 0.229 -0.201 RESID 88 (L): -2.518 0.373 1.198 0.084 -1.059 0.527 RESID 89 (E): -1.063 0.088 0.593 0.968 -0.353 -0.334 RESID 90 (T): 1.002 0.752 1.530 -0.378 0.396 0.528 RESID 91 (V): -0.719 0.345 1.127 1.202 -0.429 0.672 RESID 92 (E): ----- ----- 0.923 ----- ----- ----- RESID 93 (N): -0.103 ----- -0.814 ----- ----- 0.111 RESID 94 (Q): -2.238 0.105 -0.377 -0.022 -2.677 -0.163 RESID 95 (T): 0.258 0.008 2.041 -0.209 -0.436 0.564 RESID 96 (F): -0.996 -0.103 1.883 3.636 -0.115 0.132 RESID 97 (V): -2.251 0.159 0.545 -0.420 -0.313 0.192 RESID 98 (R): -0.809 -0.629 1.231 -0.217 -1.204 0.001 RESID 99 (F): 2.576 -0.202 0.838 -0.669 0.820 -0.623 RESID 100 (T): -1.127 0.185 1.096 -0.938 0.761 -0.073 RESID 101 (H): -0.254 -0.332 2.183 -0.480 0.116 -0.189 RESID 102 (S): -1.633 -0.106 1.515 0.568 0.496 0.778 RESID 103 (N): -4.408 -0.007 2.786 0.006 -0.011 -0.394 RESID 104 (W): 1.017 -0.512 2.292 1.860 -2.628 0.125 RESID 105 (H): -1.366 0.095 1.717 0.822 0.093 -0.169 RESID 106 (E): -3.389 0.004 -0.037 -0.433 1.054 -0.252 RESID 107 (T): 4.309 0.115 1.000 1.386 0.362 0.273 RESID 108 (T): -1.711 0.270 0.994 -0.558 2.521 -1.057 RESID 109 (D): ----- ----- 1.428 0.695 -0.172 ----- RESID 110 (F): -1.427 0.755 2.134 -0.001 -0.079 0.921 RESID 111 (M): 4.132 -0.121 1.271 2.043 0.737 0.592 RESID 112 (A): 0.560 0.002 -0.251 0.003 0.254 0.286 RESID 113 (H): -1.817 0.159 0.185 1.683 0.030 0.086 RESID 114 (C): -2.178 0.020 0.803 -0.002 0.117 0.485 RESID 115 (N): 1.626 0.070 2.297 1.480 0.374 0.790 RESID 116 (T): 7.975 0.248 0.963 1.559 -0.276 0.721 RESID 117 (K): -1.015 0.865 2.115 -1.826 -1.116 1.704 RESID 118 (W): -2.025 0.699 2.048 -0.446 1.641 1.148 RESID 119 (A): -4.119 -0.341 0.664 0.631 0.611 -0.374 RESID 120 (V): -6.920 ----- ----- ----- ----- -0.348 RESID 121 (F): ----- 0.797 0.235 2.123 0.186 ----- RESID 122 (L): 2.410 0.253 1.314 0.075 -2.057 0.521 RESID 123 (L): -0.350 0.213 1.468 -0.407 -1.168 -0.145 RESID 124 (S): -1.248 0.495 1.173 -0.868 -0.578 -0.621 RESID 125 (L): -1.640 0.212 0.326 1.311 -1.171 0.095 RESID 126 (K): -1.092 0.642 0.293 0.386 1.000 -0.049 RESID 127 (D): -0.499 0.062 2.400 0.615 -0.551 0.607 RESID 128 (A): 0.565 -0.580 1.409 0.394 -1.433 1.325 RESID 129 (L): -2.911 0.195 0.632 -1.853 -0.410 -0.132 RESID 130 (E): -0.776 0.209 1.648 0.060 0.492 0.659 RESID 131 (I): -3.853 0.431 1.019 -0.746 -0.647 0.745 RESID 132 (G): 1.756 ----- 0.108 1.079 ----- -1.042 RESID 133 (K): 0.826 0.505 -2.041 -1.705 1.224 -0.798 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 124 Average Difference: 0.818 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 136 Average Difference: -0.080 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.576 ppm Count: 128 Average Difference: -1.073 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 126 Average Difference: -0.129 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 117 Average Difference: 0.020 +/- 1.445 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 124 Average Difference: -0.070 +/- 0.639 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.524 -4.733 RESID 2 (V): HA 4.446 4.446 4.537 -0.091 RESID 2 (V): C 174.276 174.276 174.179 0.097 RESID 2 (V): CA 60.702 60.702 61.701 -0.999 RESID 2 (V): CB 35.163 35.163 33.415 1.748 RESID 2 (V): H 8.851 8.851 8.645 0.206 RESID 3 (N): N 117.814 117.814 122.193 -4.379 RESID 3 (N): HA 5.451 5.451 5.458 -0.007 RESID 3 (N): C 175.197 175.197 174.237 0.960 RESID 3 (N): CA 51.458 51.458 52.168 -0.710 RESID 3 (N): CB 41.180 41.180 41.992 -0.812 RESID 3 (N): H 8.262 8.262 8.561 -0.299 RESID 4 (I): N 121.231 121.231 120.225 1.006 RESID 4 (I): HA 3.962 3.962 4.478 -0.516 RESID 4 (I): C 175.278 175.278 174.121 1.157 RESID 4 (I): CA 61.011 61.011 61.037 -0.026 RESID 4 (I): CB 40.337 40.337 40.982 -0.645 RESID 4 (I): H 8.533 8.533 9.129 -0.596 RESID 5 (N): N 125.228 125.228 127.239 -2.011 RESID 5 (N): HA 5.566 5.566 5.403 0.163 RESID 5 (N): C 174.061 174.061 174.220 -0.159 RESID 5 (N): CA 52.660 52.660 52.607 0.053 RESID 5 (N): CB 41.661 41.661 39.953 1.708 RESID 5 (N): H 8.109 8.109 8.893 -0.784 RESID 6 (H): N 120.724 120.724 123.102 -2.378 RESID 6 (H): HA 5.285 5.285 5.163 0.122 RESID 6 (H): C 177.102 177.102 172.817 4.285 RESID 6 (H): CA 55.626 55.626 55.086 0.540 RESID 6 (H): CB 38.564 38.564 32.840 5.724 RESID 6 (H): H 9.450 9.450 8.741 0.709 RESID 7 (R): N 124.674 124.674 120.186 4.488 RESID 7 (R): HA 4.839 4.839 5.531 -0.692 RESID 7 (R): C 174.633 174.633 174.236 0.397 RESID 7 (R): CA 56.600 56.600 54.803 1.797 RESID 7 (R): CB 33.582 33.582 33.979 -0.397 RESID 7 (R): H 8.973 8.973 8.798 0.175 RESID 8 (I): N 120.886 120.886 120.984 -0.098 RESID 8 (I): H 8.405 8.405 8.803 -0.398 RESID 10 (I): N 120.117 120.117 123.611 -3.494 RESID 10 (I): HA 3.683 3.683 4.482 -0.799 RESID 10 (I): C 177.081 177.081 175.245 1.836 RESID 10 (I): CA 59.803 59.803 60.199 -0.396 RESID 10 (I): CB 40.775 40.775 42.036 -1.261 RESID 10 (I): H 8.604 8.604 9.044 -0.440 RESID 11 (K): N 133.535 133.535 127.809 5.726 RESID 11 (K): HA 4.491 4.491 4.243 0.248 RESID 11 (K): C 174.943 174.943 174.979 -0.036 RESID 11 (K): CA 55.104 55.104 56.552 -1.448 RESID 11 (K): CB 29.081 29.081 30.665 -1.584 RESID 11 (K): H 10.550 10.550 8.874 1.676 RESID 12 (A): N 123.135 123.135 122.909 0.226 RESID 12 (A): HA 4.521 4.521 4.634 -0.113 RESID 12 (A): C 176.178 176.178 175.040 1.138 RESID 12 (A): CA 50.764 50.764 51.548 -0.784 RESID 12 (A): CB 22.027 22.027 22.085 -0.058 RESID 12 (A): H 7.933 7.933 8.173 -0.240 RESID 13 (S): N 116.710 116.710 114.512 2.198 RESID 13 (S): HA 4.588 4.588 4.785 -0.197 RESID 13 (S): C 174.197 174.197 174.422 -0.225 RESID 13 (S): CA 56.147 56.147 56.004 0.143 RESID 13 (S): CB 62.656 62.656 63.302 -0.646 RESID 13 (S): H 8.492 8.492 8.491 0.001 RESID 14 (P): HA 4.052 4.052 4.303 -0.251 RESID 14 (P): C 178.833 178.833 178.415 0.418 RESID 14 (P): CA 65.547 65.547 65.052 0.495 RESID 14 (P): CB 31.309 31.309 31.859 -0.550 RESID 15 (E): N 116.821 116.821 119.823 -3.002 RESID 15 (E): HA 4.268 4.268 4.456 -0.188 RESID 15 (E): C 180.574 180.574 178.953 1.621 RESID 15 (E): CA 59.665 59.665 59.531 0.134 RESID 15 (E): CB 28.604 28.604 29.043 -0.438 RESID 15 (E): H 8.821 8.821 8.545 0.276 RESID 16 (K): N 120.446 120.446 120.093 0.353 RESID 16 (K): HA 4.031 4.031 4.141 -0.110 RESID 16 (K): C 181.277 181.277 179.292 1.985 RESID 16 (K): CA 58.732 58.732 59.562 -0.830 RESID 16 (K): CB 31.917 31.917 32.627 -0.710 RESID 16 (K): H 7.634 7.634 7.987 -0.353 RESID 17 (I): N 120.100 120.100 119.795 0.305 RESID 17 (I): HA 3.430 3.430 3.685 -0.255 RESID 17 (I): C 177.873 177.873 177.762 0.111 RESID 17 (I): CA 65.049 65.049 64.945 0.104 RESID 17 (I): CB 37.569 37.569 38.040 -0.471 RESID 17 (I): H 7.797 7.797 7.939 -0.142 RESID 18 (Y): N 119.139 119.139 119.891 -0.752 RESID 18 (Y): HA 3.763 3.763 3.978 -0.215 RESID 18 (Y): C 181.847 181.847 178.455 3.392 RESID 18 (Y): CA 62.676 62.676 62.015 0.661 RESID 18 (Y): CB 39.206 39.206 38.437 0.769 RESID 18 (Y): H 9.072 9.072 7.951 1.121 RESID 19 (Q): N 120.579 120.579 118.847 1.732 RESID 19 (Q): HA 3.875 3.875 3.919 -0.044 RESID 19 (Q): C 178.871 178.871 178.087 0.784 RESID 19 (Q): CA 59.607 59.607 58.589 1.018 RESID 19 (Q): CB 28.182 28.182 28.937 -0.755 RESID 19 (Q): H 8.330 8.330 8.332 -0.002 RESID 20 (A): N 121.903 121.903 120.259 1.644 RESID 20 (A): HA 4.126 4.126 4.248 -0.122 RESID 20 (A): C 177.058 177.058 179.006 -1.948 RESID 20 (A): CA 54.070 54.070 54.807 -0.737 RESID 20 (A): CB 17.938 17.938 18.736 -0.798 RESID 20 (A): H 7.451 7.451 7.826 -0.375 RESID 21 (L): N 112.471 112.471 113.805 -1.334 RESID 21 (L): HA 3.821 3.821 4.452 -0.631 RESID 21 (L): C 178.910 178.910 177.057 1.853 RESID 21 (L): CA 54.502 54.502 55.397 -0.895 RESID 21 (L): CB 44.211 44.211 42.348 1.863 RESID 21 (L): H 7.061 7.061 7.414 -0.353 RESID 22 (T): N 100.722 100.722 106.613 -5.891 RESID 22 (T): HA 4.558 4.558 4.430 0.128 RESID 22 (T): C 175.792 175.792 174.683 1.109 RESID 22 (T): CA 61.081 61.081 61.216 -0.135 RESID 22 (T): CB 71.747 71.747 70.100 1.647 RESID 22 (T): H 7.069 7.069 7.419 -0.350 RESID 23 (T): N 109.777 109.777 118.605 -8.828 RESID 23 (T): HA 4.893 4.893 4.543 0.350 RESID 23 (T): C 174.449 174.449 173.845 0.604 RESID 23 (T): CA 58.343 58.343 60.945 -2.602 RESID 23 (T): CB 72.836 72.836 71.851 0.985 RESID 23 (T): H 7.308 7.308 7.688 -0.380 RESID 24 (D): N 126.109 126.109 126.252 -0.143 RESID 24 (D): HA 4.236 4.236 4.174 0.062 RESID 24 (D): C 179.062 179.062 177.308 1.754 RESID 24 (D): CA 58.272 58.272 57.712 0.560 RESID 24 (D): CB 39.782 39.782 40.474 -0.692 RESID 24 (D): H 9.248 9.248 8.760 0.488 RESID 25 (D): N 114.688 114.688 118.236 -3.548 RESID 25 (D): HA 4.270 4.270 4.380 -0.110 RESID 25 (D): C 179.453 179.453 178.181 1.272 RESID 25 (D): CA 57.105 57.105 57.326 -0.221 RESID 25 (D): CB 40.404 40.404 39.670 0.734 RESID 25 (D): H 8.640 8.640 8.603 0.037 RESID 26 (G): N 108.020 108.020 107.367 0.653 RESID 26 (G): C 176.629 176.629 176.289 0.340 RESID 26 (G): CA 47.412 47.412 46.343 1.069 RESID 26 (G): H 7.756 7.756 8.149 -0.393 RESID 27 (L): N 124.486 124.486 122.982 1.504 RESID 27 (L): HA 4.548 4.548 3.866 0.682 RESID 27 (L): C 180.999 180.999 179.258 1.741 RESID 27 (L): CA 58.155 58.155 57.332 0.823 RESID 27 (L): CB 44.308 44.308 41.690 2.618 RESID 27 (L): H 8.401 8.401 8.164 0.237 RESID 28 (K): N 118.482 118.482 117.344 1.138 RESID 28 (K): HA 4.265 4.265 4.242 0.023 RESID 28 (K): C 179.269 179.269 177.807 1.462 RESID 28 (K): CA 56.947 56.947 58.597 -1.650 RESID 28 (K): CB 33.645 33.645 32.135 1.510 RESID 28 (K): H 7.864 7.864 7.949 -0.085 RESID 29 (K): N 113.309 113.309 116.503 -3.194 RESID 29 (K): HA 4.195 4.195 4.212 -0.017 RESID 29 (K): C 178.869 178.869 177.319 1.550 RESID 29 (K): CA 57.826 57.826 58.797 -0.971 RESID 29 (K): CB 32.849 32.849 33.174 -0.325 RESID 29 (K): H 7.666 7.666 7.634 0.032 RESID 30 (W): N 108.469 108.469 114.511 -6.042 RESID 30 (W): HA 5.260 5.260 4.891 0.369 RESID 30 (W): C 176.975 176.975 175.117 1.858 RESID 30 (W): CA 55.592 55.592 55.854 -0.262 RESID 30 (W): CB 31.448 31.448 28.983 2.465 RESID 30 (W): H 7.427 7.427 7.768 -0.341 RESID 31 (W): N 124.489 124.489 121.770 2.719 RESID 31 (W): HA 5.231 5.231 4.340 0.891 RESID 31 (W): C 175.907 175.907 175.941 -0.034 RESID 31 (W): CA 56.687 56.687 57.626 -0.939 RESID 31 (W): CB 28.988 28.988 30.589 -1.601 RESID 31 (W): H 7.525 7.525 7.735 -0.210 RESID 32 (T): N 107.670 107.670 109.235 -1.565 RESID 32 (T): HA 5.064 5.064 4.613 0.451 RESID 32 (T): C 171.071 171.071 174.233 -3.162 RESID 32 (T): CA 57.486 57.486 60.007 -2.521 RESID 32 (T): CB 67.302 67.302 71.873 -4.571 RESID 32 (T): H 6.582 6.582 7.847 -1.265 RESID 33 (N): N 118.705 118.705 116.159 2.546 RESID 33 (N): HA 4.715 4.715 4.808 -0.093 RESID 33 (N): C 176.424 176.424 173.990 2.434 RESID 33 (N): CA 54.187 54.187 53.702 0.485 RESID 33 (N): CB 37.878 37.878 38.889 -1.011 RESID 33 (N): H 8.281 8.281 8.648 -0.367 RESID 34 (D): N 121.174 121.174 119.870 1.304 RESID 34 (D): HA 4.730 4.730 4.773 -0.043 RESID 34 (D): C 174.163 174.163 173.698 0.465 RESID 34 (D): CA 52.699 52.699 53.529 -0.830 RESID 34 (D): CB 40.440 40.440 41.484 -1.044 RESID 34 (D): H 6.751 6.751 7.591 -0.840 RESID 35 (I): N 120.932 120.932 122.508 -1.576 RESID 35 (I): HA 4.563 4.563 4.651 -0.088 RESID 35 (I): C 175.512 175.512 174.753 0.759 RESID 35 (I): CA 60.429 60.429 59.647 0.782 RESID 35 (I): CB 42.109 42.109 41.051 1.058 RESID 35 (I): H 6.805 6.805 8.106 -1.301 RESID 36 (S): N 117.993 117.993 121.044 -3.051 RESID 36 (S): HA 4.600 4.600 4.832 -0.232 RESID 36 (S): C 174.509 174.509 173.467 1.042 RESID 36 (S): CA 56.936 56.936 56.493 0.443 RESID 36 (S): CB 65.556 65.556 64.557 0.999 RESID 36 (S): H 7.508 7.508 8.422 -0.914 RESID 37 (G): N 112.153 112.153 114.292 -2.139 RESID 37 (G): C 175.786 175.786 172.405 3.381 RESID 37 (G): CA 44.868 44.868 45.494 -0.626 RESID 37 (G): H 8.914 8.914 8.930 -0.016 RESID 38 (A): N 125.303 125.303 123.035 2.268 RESID 38 (A): HA 3.649 3.649 3.948 -0.299 RESID 38 (A): C 179.569 179.569 176.302 3.267 RESID 38 (A): CA 54.299 54.299 52.480 1.819 RESID 38 (A): CB 17.266 17.266 17.215 0.051 RESID 38 (A): H 10.037 10.037 8.270 1.767 RESID 39 (G): N 110.076 110.076 106.782 3.294 RESID 39 (G): C 175.023 175.023 174.414 0.609 RESID 39 (G): CA 45.930 45.930 43.844 2.086 RESID 39 (G): H 6.982 6.982 7.773 -0.791 RESID 40 (V): N 114.196 114.196 117.574 -3.378 RESID 40 (V): HA 4.284 4.284 4.277 0.007 RESID 40 (V): C 177.795 177.795 176.373 1.422 RESID 40 (V): CA 61.133 61.133 61.645 -0.513 RESID 40 (V): CB 32.878 32.878 33.122 -0.244 RESID 40 (V): H 7.857 7.857 7.836 0.021 RESID 41 (V): N 120.950 120.950 121.564 -0.614 RESID 41 (V): HA 3.568 3.568 3.558 0.010 RESID 41 (V): C 177.788 177.788 176.811 0.977 RESID 41 (V): CA 66.196 66.196 64.693 1.503 RESID 41 (V): CB 31.188 31.188 31.195 -0.007 RESID 41 (V): H 8.469 8.469 8.462 0.007 RESID 42 (G): N 116.155 116.155 115.579 0.576 RESID 42 (G): C 176.032 176.032 174.119 1.913 RESID 42 (G): CA 44.392 44.392 44.633 -0.241 RESID 42 (G): H 9.266 9.266 8.899 0.367 RESID 43 (S): N 118.352 118.352 117.379 0.973 RESID 43 (S): HA 4.385 4.385 4.430 -0.045 RESID 43 (S): C 173.302 173.302 173.915 -0.613 RESID 43 (S): CA 59.910 59.910 58.470 1.440 RESID 43 (S): CB 63.931 63.931 64.444 -0.513 RESID 43 (S): H 8.408 8.408 8.134 0.274 RESID 44 (T): N 118.418 118.418 121.558 -3.140 RESID 44 (T): HA 4.815 4.815 4.637 0.178 RESID 44 (T): C 173.450 173.450 173.865 -0.415 RESID 44 (T): CA 62.444 62.444 61.333 1.111 RESID 44 (T): CB 69.663 69.663 70.667 -1.004 RESID 44 (T): H 8.386 8.386 8.120 0.266 RESID 45 (I): N 127.861 127.861 127.868 -0.007 RESID 45 (I): HA 3.838 3.838 4.146 -0.307 RESID 45 (I): C 176.164 176.164 174.284 1.880 RESID 45 (I): CA 60.423 60.423 60.542 -0.119 RESID 45 (I): CB 37.533 37.533 38.511 -0.978 RESID 45 (I): H 9.423 9.423 8.835 0.588 RESID 46 (K): N 125.403 125.403 127.716 -2.313 RESID 46 (K): HA 4.523 4.523 5.117 -0.594 RESID 46 (K): C 176.574 176.574 175.047 1.527 RESID 46 (K): CA 55.626 55.626 54.324 1.302 RESID 46 (K): CB 31.949 31.949 35.440 -3.490 RESID 46 (K): H 8.388 8.388 8.501 -0.113 RESID 47 (F): N 124.081 124.081 124.420 -0.339 RESID 47 (F): HA 4.401 4.401 4.659 -0.258 RESID 47 (F): C 177.107 177.107 175.024 2.083 RESID 47 (F): CA 57.154 57.154 57.008 0.146 RESID 47 (F): CB 39.637 39.637 41.999 -2.362 RESID 47 (F): H 8.026 8.026 8.592 -0.566 RESID 48 (R): N 121.376 121.376 121.148 0.228 RESID 48 (R): HA 4.560 4.560 4.338 0.222 RESID 48 (R): C 175.042 175.042 175.222 -0.180 RESID 48 (R): CA 52.582 52.582 56.971 -4.389 RESID 48 (R): CB 32.558 32.558 31.047 1.512 RESID 48 (R): H 8.521 8.521 8.409 0.112 RESID 49 (F): N 121.884 121.884 124.848 -2.964 RESID 49 (F): HA 3.799 3.799 4.748 -0.949 RESID 49 (F): C 175.580 175.580 174.311 1.269 RESID 49 (F): CA 55.306 55.306 56.867 -1.561 RESID 49 (F): CB 37.110 37.110 41.767 -4.657 RESID 49 (F): H 8.649 8.649 8.332 0.317 RESID 50 (N): N 121.994 121.994 121.569 0.425 RESID 50 (N): HA 4.412 4.412 4.440 -0.028 RESID 50 (N): C 177.277 177.277 175.562 1.715 RESID 50 (N): CA 54.317 54.317 54.663 -0.346 RESID 50 (N): CB 37.124 37.124 38.207 -1.083 RESID 50 (N): H 9.296 9.296 7.771 1.525 RESID 51 (G): N 103.211 103.211 108.070 -4.859 RESID 51 (G): C 175.077 175.077 174.814 0.263 RESID 51 (G): CA 45.628 45.628 45.121 0.507 RESID 51 (G): H 8.532 8.532 7.688 0.844 RESID 52 (G): N 106.323 106.323 109.398 -3.075 RESID 52 (G): C 173.770 173.770 174.815 -1.045 RESID 52 (G): CA 43.487 43.487 44.556 -1.069 RESID 52 (G): H 7.215 7.215 8.350 -1.135 RESID 53 (G): N 109.867 109.867 109.750 0.117 RESID 53 (G): C 169.984 169.984 173.476 -3.492 RESID 53 (G): CA 45.504 45.504 43.440 2.064 RESID 53 (G): H 8.412 8.412 8.540 -0.128 RESID 54 (P): HA 5.363 5.363 4.215 1.148 RESID 54 (P): C 175.960 175.960 175.343 0.617 RESID 54 (P): CA 62.635 62.635 62.382 0.253 RESID 54 (P): CB 33.340 33.340 32.731 0.609 RESID 55 (D): N 118.374 118.374 120.991 -2.617 RESID 55 (D): HA 5.778 5.778 5.416 0.362 RESID 55 (D): C 176.144 176.144 174.353 1.791 RESID 55 (D): CA 51.576 51.576 53.048 -1.472 RESID 55 (D): CB 41.471 41.471 44.632 -3.161 RESID 55 (D): H 6.732 6.732 7.971 -1.239 RESID 56 (F): N 116.916 116.916 120.757 -3.841 RESID 56 (F): HA 5.083 5.083 4.970 0.113 RESID 56 (F): C 175.088 175.088 174.798 0.290 RESID 56 (F): CA 57.362 57.362 56.449 0.913 RESID 56 (F): CB 43.296 43.296 41.783 1.513 RESID 56 (F): H 9.140 9.140 9.022 0.118 RESID 57 (K): N 123.219 123.219 124.817 -1.598 RESID 57 (K): HA 5.238 5.238 4.586 0.652 RESID 57 (K): C 177.979 177.979 175.695 2.284 RESID 57 (K): CA 54.310 54.310 55.684 -1.374 RESID 57 (K): CB 33.930 33.930 34.276 -0.346 RESID 57 (K): H 9.574 9.574 9.014 0.560 RESID 58 (V): N 127.037 127.037 128.293 -1.256 RESID 58 (V): HA 4.667 4.667 4.626 0.041 RESID 58 (V): C 178.738 178.738 176.343 2.395 RESID 58 (V): CA 63.756 63.756 62.835 0.921 RESID 58 (V): CB 31.733 31.733 31.678 0.055 RESID 58 (V): H 9.196 9.196 8.839 0.357 RESID 59 (T): N 120.775 120.775 120.038 0.737 RESID 59 (T): HA 4.716 4.716 4.478 0.238 RESID 59 (T): C 177.001 177.001 174.611 2.390 RESID 59 (T): CA 62.615 62.615 61.958 0.657 RESID 59 (T): CB 69.528 69.528 69.747 -0.219 RESID 59 (T): H 9.470 9.470 9.182 0.288 RESID 60 (K): N 123.315 123.315 121.592 1.723 RESID 60 (K): HA 4.432 4.432 4.549 -0.117 RESID 60 (K): C 174.225 174.225 173.993 0.232 RESID 60 (K): CA 57.919 57.919 56.637 1.282 RESID 60 (K): CB 35.331 35.331 36.092 -0.761 RESID 60 (K): H 7.819 7.819 7.646 0.173 RESID 61 (L): N 125.573 125.573 126.948 -1.375 RESID 61 (L): HA 5.215 5.215 5.181 0.034 RESID 61 (L): C 177.508 177.508 175.875 1.633 RESID 61 (L): CA 54.354 54.354 53.639 0.715 RESID 61 (L): CB 44.769 44.769 44.576 0.193 RESID 61 (L): H 8.354 8.354 8.599 -0.245 RESID 62 (I): N 124.326 124.326 124.594 -0.268 RESID 62 (I): HA 4.771 4.771 4.622 0.149 RESID 62 (I): C 175.200 175.200 174.180 1.020 RESID 62 (I): CA 57.956 57.956 56.950 1.006 RESID 62 (I): CB 38.287 38.287 39.710 -1.423 RESID 62 (I): H 9.340 9.340 9.032 0.308 RESID 63 (P): HA 3.288 3.288 3.924 -0.636 RESID 63 (P): CB 31.868 31.868 31.285 0.583 RESID 64 (N): N 113.559 113.559 115.744 -2.185 RESID 64 (N): HA 3.455 3.455 3.879 -0.424 RESID 64 (N): C 174.053 174.053 174.287 -0.234 RESID 64 (N): CA 55.372 55.372 54.343 1.029 RESID 64 (N): CB 36.870 36.870 36.610 0.260 RESID 64 (N): H 4.547 4.547 7.048 -2.501 RESID 65 (K): N 116.786 116.786 116.078 0.708 RESID 65 (K): HA 4.813 4.813 4.541 0.272 RESID 65 (K): C 176.349 176.349 175.141 1.208 RESID 65 (K): CA 59.028 59.028 57.495 1.533 RESID 65 (K): CB 36.436 36.436 35.814 0.622 RESID 65 (K): H 8.222 8.222 8.101 0.121 RESID 66 (T): N 114.184 114.184 116.772 -2.588 RESID 66 (T): HA 5.462 5.462 5.400 0.062 RESID 66 (T): C 173.770 173.770 172.873 0.897 RESID 66 (T): CA 62.725 62.725 61.634 1.091 RESID 66 (T): CB 73.439 73.439 72.111 1.328 RESID 66 (T): H 8.667 8.667 7.916 0.751 RESID 67 (V): N 127.075 127.075 127.090 -0.015 RESID 67 (V): HA 4.706 4.706 4.793 -0.087 RESID 67 (V): C 176.093 176.093 174.118 1.975 RESID 67 (V): CA 61.958 61.958 60.653 1.305 RESID 67 (V): CB 36.177 36.177 35.290 0.887 RESID 67 (V): H 8.777 8.777 8.739 0.038 RESID 68 (C): N 122.749 122.749 127.179 -4.430 RESID 68 (C): HA 5.483 5.483 5.328 0.155 RESID 68 (C): C 174.607 174.607 173.525 1.082 RESID 68 (C): CA 57.137 57.137 56.735 0.402 RESID 68 (C): CB 30.674 30.674 29.924 0.750 RESID 68 (C): H 8.987 8.987 8.747 0.240 RESID 69 (W): N 123.217 123.217 127.941 -4.724 RESID 69 (W): HA 6.312 6.312 5.769 0.543 RESID 69 (W): C 178.064 178.064 175.511 2.553 RESID 69 (W): CA 52.798 52.798 53.907 -1.109 RESID 69 (W): CB 36.140 36.140 32.028 4.112 RESID 69 (W): H 9.612 9.612 9.387 0.225 RESID 70 (Q): N 122.556 122.556 121.166 1.390 RESID 70 (Q): HA 5.284 5.284 5.002 0.282 RESID 70 (Q): C 176.295 176.295 174.889 1.406 RESID 70 (Q): CA 54.886 54.886 54.274 0.612 RESID 70 (Q): CB 33.277 33.277 32.810 0.466 RESID 70 (Q): H 10.132 10.132 9.216 0.916 RESID 71 (H): N 128.443 128.443 127.688 0.755 RESID 71 (H): HA 3.986 3.986 4.489 -0.503 RESID 71 (H): C 175.251 175.251 173.925 1.326 RESID 71 (H): CA 60.992 60.992 58.013 2.979 RESID 71 (H): CB 31.226 31.226 31.160 0.066 RESID 71 (H): H 8.947 8.947 8.762 0.185 RESID 72 (A): N 131.788 131.788 127.051 4.737 RESID 72 (A): HA 4.707 4.707 4.594 0.113 RESID 72 (A): C 176.274 176.274 174.531 1.743 RESID 72 (A): CA 50.501 50.501 51.462 -0.961 RESID 72 (A): CB 21.372 21.372 22.254 -0.882 RESID 72 (A): H 7.954 7.954 7.945 0.009 RESID 73 (G): N 107.065 107.065 107.999 -0.934 RESID 73 (G): C 175.476 175.476 172.915 2.561 RESID 73 (G): CA 44.907 44.907 45.298 -0.391 RESID 73 (G): H 8.037 8.037 7.929 0.108 RESID 74 (N): N 117.053 117.053 118.696 -1.643 RESID 74 (N): HA 5.258 5.258 4.822 0.436 RESID 74 (N): C 175.858 175.858 175.428 0.430 RESID 74 (N): CA 52.628 52.628 53.110 -0.482 RESID 74 (N): CB 39.618 39.618 39.036 0.582 RESID 74 (N): H 8.214 8.214 8.630 -0.416 RESID 75 (M): N 118.795 118.795 120.753 -1.958 RESID 75 (M): HA 4.972 4.972 4.457 0.515 RESID 75 (M): C 176.426 176.426 174.171 2.255 RESID 75 (M): CA 52.203 52.203 54.184 -1.981 RESID 75 (M): CB 35.318 35.318 32.421 2.897 RESID 75 (M): H 8.685 8.685 7.640 1.045 RESID 76 (P): HA 4.918 4.918 4.154 0.764 RESID 76 (P): C 179.193 179.193 177.672 1.521 RESID 76 (P): CA 62.896 62.896 62.818 0.078 RESID 76 (P): CB 32.869 32.869 31.905 0.964 RESID 77 (E): N 124.888 124.888 121.311 3.577 RESID 77 (E): HA 3.802 3.802 3.854 -0.052 RESID 77 (E): C 181.035 181.035 178.239 2.796 RESID 77 (E): CA 60.350 60.350 60.435 -0.085 RESID 77 (E): CB 29.167 29.167 29.261 -0.094 RESID 77 (E): H 9.141 9.141 8.768 0.373 RESID 78 (S): N 111.049 111.049 112.915 -1.866 RESID 78 (S): HA 4.335 4.335 4.171 0.164 RESID 78 (S): C 174.864 174.864 175.376 -0.512 RESID 78 (S): CA 60.184 60.184 60.518 -0.334 RESID 78 (S): CB 63.543 63.543 62.556 0.987 RESID 78 (S): H 8.349 8.349 8.177 0.172 RESID 79 (W): N 115.554 115.554 120.253 -4.699 RESID 79 (W): HA 4.315 4.315 4.743 -0.428 RESID 79 (W): C 178.135 178.135 177.781 0.354 RESID 79 (W): CA 54.664 54.664 56.494 -1.830 RESID 79 (W): CB 26.956 26.956 29.658 -2.702 RESID 79 (W): H 7.492 7.492 7.556 -0.064 RESID 80 (M): N 123.060 123.060 119.534 3.526 RESID 80 (M): HA 4.677 4.677 4.836 -0.159 RESID 80 (M): C 179.026 179.026 179.081 -0.055 RESID 80 (M): CA 58.410 58.410 59.030 -0.620 RESID 80 (M): CB 32.136 32.136 33.285 -1.149 RESID 80 (M): H 7.570 7.570 8.201 -0.631 RESID 81 (G): N 112.489 112.489 107.958 4.531 RESID 81 (G): C 176.316 176.316 173.859 2.457 RESID 81 (G): CA 45.856 45.856 44.751 1.105 RESID 81 (G): H 9.025 9.025 8.029 0.996 RESID 82 (T): N 110.515 110.515 111.843 -1.328 RESID 82 (T): HA 4.925 4.925 4.511 0.414 RESID 82 (T): C 175.233 175.233 173.115 2.118 RESID 82 (T): CA 61.666 61.666 59.995 1.671 RESID 82 (T): CB 72.105 72.105 71.547 0.558 RESID 82 (T): H 8.201 8.201 7.787 0.414 RESID 83 (E): N 117.578 117.578 120.717 -3.139 RESID 83 (E): HA 5.304 5.304 5.225 0.079 RESID 83 (E): C 175.305 175.305 174.620 0.685 RESID 83 (E): CA 54.829 54.829 54.959 -0.130 RESID 83 (E): CB 33.779 33.779 34.288 -0.508 RESID 83 (E): H 8.098 8.098 8.408 -0.310 RESID 84 (I): N 122.729 122.729 120.849 1.880 RESID 84 (I): HA 4.844 4.844 4.663 0.181 RESID 84 (I): C 175.731 175.731 174.166 1.565 RESID 84 (I): CA 59.132 59.132 59.661 -0.529 RESID 84 (I): CB 41.465 41.465 41.648 -0.183 RESID 84 (I): H 9.191 9.191 8.963 0.228 RESID 85 (S): N 119.684 119.684 119.839 -0.155 RESID 85 (S): HA 5.269 5.269 4.904 0.365 RESID 85 (S): C 173.140 173.140 172.970 0.170 RESID 85 (S): CA 55.616 55.616 55.742 -0.126 RESID 85 (S): CB 66.396 66.396 64.932 1.464 RESID 85 (S): H 8.264 8.264 8.438 -0.174 RESID 86 (F): N 120.734 120.734 125.243 -4.509 RESID 86 (F): HA 4.808 4.808 5.009 -0.201 RESID 86 (F): C 175.882 175.882 174.557 1.325 RESID 86 (F): CA 56.145 56.145 56.314 -0.169 RESID 86 (F): CB 41.089 41.089 39.670 1.419 RESID 86 (F): H 9.202 9.202 9.158 0.044 RESID 87 (Q): N 120.452 120.452 124.359 -3.907 RESID 87 (Q): HA 5.421 5.421 5.084 0.337 RESID 87 (Q): C 176.561 176.561 174.708 1.853 RESID 87 (Q): CA 53.950 53.950 54.127 -0.177 RESID 87 (Q): CB 30.701 30.701 30.294 0.407 RESID 87 (Q): H 8.663 8.663 8.762 -0.099 RESID 88 (L): N 126.610 126.610 129.205 -2.595 RESID 88 (L): HA 5.450 5.450 5.126 0.324 RESID 88 (L): C 178.015 178.015 176.772 1.243 RESID 88 (L): CA 54.286 54.286 54.049 0.237 RESID 88 (L): CB 41.965 41.965 43.047 -1.082 RESID 88 (L): H 9.315 9.315 8.845 0.470 RESID 89 (E): N 123.568 123.568 124.684 -1.116 RESID 89 (E): HA 4.792 4.792 4.695 0.097 RESID 89 (E): C 176.006 176.006 175.443 0.563 RESID 89 (E): CA 55.458 55.458 54.486 0.972 RESID 89 (E): CB 32.625 32.625 32.922 -0.297 RESID 89 (E): H 8.862 8.862 9.148 -0.286 RESID 90 (T): N 124.266 124.266 123.110 1.156 RESID 90 (T): HA 4.828 4.828 4.057 0.771 RESID 90 (T): C 175.572 175.572 174.038 1.534 RESID 90 (T): CA 63.397 63.397 63.790 -0.393 RESID 90 (T): CB 69.628 69.628 69.264 0.364 RESID 90 (T): H 9.120 9.120 8.578 0.542 RESID 91 (V): N 125.506 125.506 126.041 -0.535 RESID 91 (V): HA 4.497 4.497 4.143 0.354 RESID 91 (V): C 176.665 176.665 175.578 1.087 RESID 91 (V): CA 61.191 61.191 59.963 1.228 RESID 91 (V): CB 33.502 33.502 34.078 -0.576 RESID 91 (V): H 8.729 8.729 8.102 0.627 RESID 92 (E): C 177.778 177.778 176.874 0.904 RESID 93 (N): N 115.899 115.899 115.541 0.358 RESID 93 (N): C 174.644 174.644 175.279 -0.635 RESID 93 (N): H 8.372 8.372 8.269 0.103 RESID 94 (Q): N 114.412 114.412 116.661 -2.249 RESID 94 (Q): HA 4.618 4.618 4.520 0.098 RESID 94 (Q): C 173.810 173.810 174.109 -0.299 RESID 94 (Q): CA 54.663 54.663 54.645 0.018 RESID 94 (Q): CB 29.779 29.779 32.554 -2.775 RESID 94 (Q): H 7.505 7.505 7.654 -0.149 RESID 95 (T): N 117.223 117.223 116.624 0.599 RESID 95 (T): HA 4.889 4.889 4.835 0.054 RESID 95 (T): C 175.599 175.599 173.471 2.128 RESID 95 (T): CA 61.633 61.633 61.727 -0.094 RESID 95 (T): CB 70.071 70.071 70.762 -0.691 RESID 95 (T): H 8.975 8.975 8.518 0.457 RESID 96 (F): N 125.360 125.360 125.902 -0.542 RESID 96 (F): HA 4.732 4.732 4.992 -0.260 RESID 96 (F): C 176.859 176.859 175.117 1.742 RESID 96 (F): CA 58.180 58.180 54.551 3.629 RESID 96 (F): CB 40.094 40.094 40.102 -0.008 RESID 96 (F): H 9.499 9.499 9.271 0.228 RESID 97 (V): N 122.027 122.027 124.098 -2.071 RESID 97 (V): HA 4.517 4.517 4.357 0.160 RESID 97 (V): C 175.876 175.876 175.216 0.660 RESID 97 (V): CA 61.363 61.363 61.688 -0.325 RESID 97 (V): CB 32.379 32.379 32.892 -0.513 RESID 97 (V): H 9.394 9.394 9.148 0.246 RESID 98 (R): N 126.680 126.680 127.336 -0.656 RESID 98 (R): HA 4.191 4.191 4.809 -0.618 RESID 98 (R): C 176.185 176.185 174.622 1.563 RESID 98 (R): CA 54.801 54.801 54.820 -0.019 RESID 98 (R): CB 29.500 29.500 31.360 -1.860 RESID 98 (R): H 9.245 9.245 9.195 0.050 RESID 99 (F): N 131.125 131.125 128.316 2.809 RESID 99 (F): HA 4.872 4.872 5.096 -0.224 RESID 99 (F): C 174.793 174.793 173.674 1.119 RESID 99 (F): CA 55.727 55.727 55.598 0.129 RESID 99 (F): CB 42.571 42.571 41.480 1.091 RESID 99 (F): H 8.723 8.723 8.962 -0.239 RESID 100 (T): N 124.512 124.512 126.382 -1.870 RESID 100 (T): HA 5.062 5.062 5.102 -0.040 RESID 100 (T): C 173.105 173.105 172.196 0.909 RESID 100 (T): CA 59.971 59.971 60.937 -0.966 RESID 100 (T): CB 71.127 71.127 70.502 0.625 RESID 100 (T): H 8.020 8.020 8.007 0.013 RESID 101 (H): N 127.719 127.719 127.351 0.368 RESID 101 (H): HA 5.043 5.043 5.499 -0.456 RESID 101 (H): C 176.440 176.440 173.555 2.885 RESID 101 (H): CA 52.905 52.905 54.441 -1.536 RESID 101 (H): CB 32.335 32.335 32.990 -0.655 RESID 101 (H): H 8.714 8.714 9.187 -0.473 RESID 102 (S): N 121.048 121.048 122.782 -1.734 RESID 102 (S): HA 5.023 5.023 4.920 0.103 RESID 102 (S): C 175.564 175.564 173.715 1.849 RESID 102 (S): CA 57.264 57.264 56.916 0.348 RESID 102 (S): CB 66.564 66.564 65.382 1.182 RESID 102 (S): H 9.804 9.804 7.646 2.158 RESID 103 (N): N 110.931 110.931 114.753 -3.822 RESID 103 (N): HA 4.392 4.392 4.310 0.082 RESID 103 (N): C 176.631 176.631 173.856 2.775 RESID 103 (N): CA 54.386 54.386 54.288 0.098 RESID 103 (N): CB 36.533 36.533 36.416 0.117 RESID 103 (N): H 8.304 8.304 8.577 -0.273 RESID 104 (W): N 119.944 119.944 119.537 0.407 RESID 104 (W): HA 4.282 4.282 4.854 -0.572 RESID 104 (W): C 179.325 179.325 176.790 2.535 RESID 104 (W): CA 58.316 58.316 57.142 1.174 RESID 104 (W): CB 27.723 27.723 30.025 -2.302 RESID 104 (W): H 8.669 8.669 8.633 0.036 RESID 105 (H): N 121.315 121.315 121.555 -0.240 RESID 105 (H): HA 4.466 4.466 4.635 -0.169 RESID 105 (H): C 176.866 176.866 175.009 1.857 RESID 105 (H): CA 59.426 59.426 57.713 1.713 RESID 105 (H): CB 31.018 31.018 30.952 0.066 RESID 105 (H): H 8.919 8.919 9.045 -0.126 RESID 106 (E): N 112.392 112.392 118.644 -6.252 RESID 106 (E): HA 4.529 4.529 4.609 -0.080 RESID 106 (E): C 175.482 175.482 175.768 -0.286 RESID 106 (E): CA 54.346 54.346 55.522 -1.175 RESID 106 (E): CB 32.316 32.316 31.547 0.769 RESID 106 (E): H 7.800 7.800 8.227 -0.427 RESID 107 (T): N 117.872 117.872 117.405 0.467 RESID 107 (T): HA 4.261 4.261 4.263 -0.002 RESID 107 (T): C 175.517 175.517 175.185 0.332 RESID 107 (T): CA 63.456 63.456 61.747 1.709 RESID 107 (T): CB 68.072 68.072 67.496 0.576 RESID 107 (T): H 8.668 8.668 8.550 0.118 RESID 108 (T): N 116.177 116.177 114.675 1.502 RESID 108 (T): HA 4.720 4.720 4.554 0.166 RESID 108 (T): C 176.376 176.376 175.337 1.039 RESID 108 (T): CA 59.356 59.356 60.204 -0.848 RESID 108 (T): CB 73.275 73.275 71.192 2.083 RESID 108 (T): H 6.802 6.802 7.884 -1.082 RESID 109 (D): C 179.100 179.100 177.632 1.468 RESID 109 (D): CA 57.460 57.460 56.395 1.065 RESID 109 (D): CB 40.168 40.168 40.122 0.046 RESID 110 (F): N 119.151 119.151 121.004 -1.853 RESID 110 (F): HA 4.551 4.551 4.062 0.489 RESID 110 (F): C 179.054 179.054 176.895 2.159 RESID 110 (F): CA 60.711 60.711 60.493 0.218 RESID 110 (F): CB 38.427 38.427 39.213 -0.786 RESID 110 (F): H 8.463 8.463 7.492 0.971 RESID 111 (M): N 122.801 122.801 118.990 3.811 RESID 111 (M): HA 3.061 3.061 3.281 -0.220 RESID 111 (M): C 178.661 178.661 177.441 1.220 RESID 111 (M): CA 59.888 59.888 57.273 2.615 RESID 111 (M): CB 31.587 31.587 31.257 0.330 RESID 111 (M): H 8.261 8.261 7.358 0.903 RESID 112 (A): N 121.236 121.236 121.713 -0.477 RESID 112 (A): HA 3.837 3.837 3.620 0.217 RESID 112 (A): C 179.201 179.201 179.107 0.094 RESID 112 (A): CA 54.789 54.789 54.910 -0.121 RESID 112 (A): CB 18.163 18.163 17.925 0.238 RESID 112 (A): H 7.744 7.744 7.651 0.093 RESID 113 (H): N 116.411 116.411 117.314 -0.903 RESID 113 (H): HA 4.333 4.333 3.959 0.373 RESID 113 (H): C 178.145 178.145 177.628 0.517 RESID 113 (H): CA 60.201 60.201 58.465 1.736 RESID 113 (H): CB 29.841 29.841 29.567 0.274 RESID 113 (H): H 8.275 8.275 7.778 0.497 RESID 114 (C): N 114.740 114.740 116.855 -2.115 RESID 114 (C): HA 3.961 3.961 3.343 0.618 RESID 114 (C): C 177.431 177.431 175.674 1.757 RESID 114 (C): CA 63.491 63.491 62.993 0.498 RESID 114 (C): CB 26.608 26.608 25.822 0.786 RESID 114 (C): H 8.456 8.456 7.652 0.804 RESID 115 (N): N 120.985 120.985 118.379 2.606 RESID 115 (N): HA 4.709 4.709 4.151 0.558 RESID 115 (N): C 179.521 179.521 177.160 2.361 RESID 115 (N): CA 58.086 58.086 55.931 2.155 RESID 115 (N): CB 38.919 38.919 38.183 0.736 RESID 115 (N): H 8.983 8.983 7.650 1.333 RESID 116 (T): N 119.651 119.651 116.682 2.969 RESID 116 (T): HA 4.227 4.227 3.684 0.543 RESID 116 (T): C 177.405 177.405 176.463 0.942 RESID 116 (T): CA 67.150 67.150 66.584 0.566 RESID 116 (T): CB 68.365 68.365 68.597 -0.233 RESID 116 (T): H 8.704 8.704 7.737 0.967 RESID 117 (K): N 121.343 121.343 121.356 -0.013 RESID 117 (K): HA 4.280 4.280 3.486 0.794 RESID 117 (K): C 180.250 180.250 178.371 1.879 RESID 117 (K): CA 57.102 57.102 58.955 -1.853 RESID 117 (K): CB 30.486 30.486 31.657 -1.171 RESID 117 (K): H 9.148 9.148 7.537 1.611 RESID 118 (W): N 117.603 117.603 119.861 -2.258 RESID 118 (W): HA 4.880 4.880 4.181 0.699 RESID 118 (W): C 180.118 180.118 178.359 1.759 RESID 118 (W): CA 59.768 59.768 59.009 0.759 RESID 118 (W): CB 30.516 30.516 28.226 2.290 RESID 118 (W): H 9.212 9.212 7.890 1.322 RESID 119 (A): N 117.358 117.358 121.122 -3.764 RESID 119 (A): HA 3.423 3.423 3.975 -0.552 RESID 119 (A): C 179.726 179.726 179.804 -0.078 RESID 119 (A): CA 55.525 55.525 55.012 0.513 RESID 119 (A): CB 18.390 18.390 17.916 0.474 RESID 119 (A): H 7.132 7.132 7.438 -0.306 RESID 120 (V): N 112.004 112.004 118.996 -6.992 RESID 120 (V): H 7.188 7.188 7.234 -0.046 RESID 121 (F): HA 5.065 5.065 4.306 0.759 RESID 121 (F): C 178.810 178.810 178.660 0.150 RESID 121 (F): CA 61.666 61.666 59.465 2.201 RESID 121 (F): CB 37.803 37.803 37.673 0.130 RESID 122 (L): N 121.854 121.854 119.249 2.605 RESID 122 (L): HA 4.001 4.001 3.785 0.216 RESID 122 (L): C 180.149 180.149 178.916 1.233 RESID 122 (L): CA 57.579 57.579 57.492 0.087 RESID 122 (L): CB 39.674 39.674 41.709 -2.035 RESID 122 (L): H 8.598 8.598 8.142 0.456 RESID 123 (L): N 120.284 120.284 120.804 -0.520 RESID 123 (L): HA 4.010 4.010 3.848 0.162 RESID 123 (L): C 179.701 179.701 178.249 1.452 RESID 123 (L): CA 57.891 57.891 58.177 -0.286 RESID 123 (L): CB 40.233 40.233 41.416 -1.183 RESID 123 (L): H 8.154 8.154 8.266 -0.112 RESID 124 (S): N 113.478 113.478 115.042 -1.564 RESID 124 (S): HA 4.586 4.586 4.124 0.462 RESID 124 (S): C 177.749 177.749 176.578 1.171 RESID 124 (S): CA 60.660 60.660 61.599 -0.939 RESID 124 (S): CB 62.601 62.601 63.195 -0.594 RESID 124 (S): H 7.537 7.537 8.026 -0.489 RESID 125 (L): N 120.955 120.955 122.893 -1.938 RESID 125 (L): HA 3.666 3.666 3.467 0.199 RESID 125 (L): C 177.940 177.940 177.588 0.352 RESID 125 (L): CA 58.522 58.522 57.369 1.153 RESID 125 (L): CB 39.723 39.723 40.874 -1.151 RESID 125 (L): H 8.021 8.021 8.010 0.011 RESID 126 (K): N 118.428 118.428 119.321 -0.893 RESID 126 (K): HA 4.571 4.571 3.906 0.665 RESID 126 (K): C 178.885 178.885 178.595 0.290 RESID 126 (K): CA 60.166 60.166 59.793 0.373 RESID 126 (K): CB 33.096 33.096 32.090 1.006 RESID 126 (K): H 7.899 7.899 7.965 -0.066 RESID 127 (D): N 119.536 119.536 119.956 -0.420 RESID 127 (D): HA 4.533 4.533 4.466 0.067 RESID 127 (D): C 180.864 180.864 178.476 2.388 RESID 127 (D): CA 57.746 57.746 57.143 0.603 RESID 127 (D): CB 39.836 39.836 40.388 -0.552 RESID 127 (D): H 8.620 8.620 8.025 0.595 RESID 128 (A): N 123.280 123.280 122.805 0.475 RESID 128 (A): HA 3.727 3.727 4.190 -0.463 RESID 128 (A): C 181.336 181.336 179.553 1.783 RESID 128 (A): CA 55.520 55.520 55.324 0.196 RESID 128 (A): CB 17.148 17.148 18.743 -1.595 RESID 128 (A): H 9.439 9.439 8.135 1.304 RESID 129 (L): N 115.298 115.298 118.153 -2.855 RESID 129 (L): HA 4.205 4.205 3.982 0.223 RESID 129 (L): C 179.484 179.484 178.708 0.776 RESID 129 (L): CA 55.652 55.652 57.597 -1.945 RESID 129 (L): CB 41.519 41.519 41.908 -0.389 RESID 129 (L): H 7.664 7.664 7.777 -0.113 RESID 130 (E): N 117.821 117.821 118.270 -0.449 RESID 130 (E): HA 4.298 4.298 4.099 0.199 RESID 130 (E): C 179.567 179.567 177.976 1.591 RESID 130 (E): CA 58.884 58.884 58.724 0.160 RESID 130 (E): CB 30.801 30.801 30.378 0.423 RESID 130 (E): H 8.605 8.605 7.919 0.686 RESID 131 (I): N 112.140 112.140 116.085 -3.945 RESID 131 (I): HA 4.714 4.714 4.282 0.432 RESID 131 (I): C 178.233 178.233 177.188 1.045 RESID 131 (I): CA 60.993 60.993 61.716 -0.723 RESID 131 (I): CB 39.576 39.576 40.177 -0.601 RESID 131 (I): H 8.552 8.552 7.790 0.762 RESID 132 (G): N 108.998 108.998 107.433 1.565 RESID 132 (G): C 174.957 174.957 174.843 0.114 RESID 132 (G): CA 46.079 46.079 45.021 1.058 RESID 132 (G): H 7.269 7.269 8.305 -1.036 RESID 133 (K): N 120.920 120.920 120.019 0.901 RESID 133 (K): HA 4.652 4.652 4.157 0.495 RESID 133 (K): C 175.857 175.857 177.922 -2.065 RESID 133 (K): CA 55.761 55.761 57.406 -1.645 RESID 133 (K): CB 33.965 33.965 32.752 1.213 RESID 133 (K): H 7.024 7.024 7.831 -0.807 N HA C CA CB H RESID 3 (N): -4.379 -0.007 0.960 -0.710 -0.812 -0.299 RESID 4 (I): 1.006 -0.516 1.157 -0.026 -0.645 -0.596 RESID 5 (N): -2.011 0.163 -0.159 0.053 1.708 -0.784 RESID 6 (H): -2.378 0.122 4.285 0.540 5.724 0.709 RESID 7 (R): 4.488 -0.692 0.397 1.797 -0.397 0.175 RESID 8 (I): -0.098 ----- ----- ----- ----- -0.398 RESID 10 (I): -3.494 -0.799 1.836 -0.396 -1.261 -0.440 RESID 11 (K): 5.726 0.248 -0.036 -1.448 -1.584 1.676 RESID 12 (A): 0.226 -0.113 1.138 -0.784 -0.058 -0.240 RESID 13 (S): 2.198 -0.197 -0.225 0.143 -0.646 0.001 RESID 14 (P): ----- -0.251 0.418 0.495 -0.550 ----- RESID 15 (E): -3.002 -0.188 1.621 0.134 -0.438 0.276 RESID 16 (K): 0.353 -0.110 1.985 -0.830 -0.710 -0.353 RESID 17 (I): 0.305 -0.255 0.111 0.104 -0.471 -0.142 RESID 18 (Y): -0.752 -0.215 3.392 0.661 0.769 1.121 RESID 19 (Q): 1.732 -0.044 0.784 1.018 -0.755 -0.002 RESID 20 (A): 1.644 -0.122 -1.948 -0.737 -0.798 -0.375 RESID 21 (L): -1.334 -0.631 1.853 -0.895 1.863 -0.353 RESID 22 (T): -5.891 0.128 1.109 -0.135 1.647 -0.350 RESID 23 (T): -8.828 0.350 0.604 -2.602 0.985 -0.380 RESID 24 (D): -0.143 0.062 1.754 0.560 -0.692 0.488 RESID 25 (D): -3.548 -0.110 1.272 -0.221 0.734 0.037 RESID 26 (G): 0.653 ----- 0.340 1.069 ----- -0.393 RESID 27 (L): 1.504 0.682 1.741 0.823 2.618 0.237 RESID 28 (K): 1.138 0.023 1.462 -1.650 1.510 -0.085 RESID 29 (K): -3.194 -0.017 1.550 -0.971 -0.325 0.032 RESID 30 (W): -6.042 0.369 1.858 -0.262 2.465 -0.341 RESID 31 (W): 2.719 0.891 -0.034 -0.939 -1.601 -0.210 RESID 32 (T): -1.565 0.451 -3.162 -2.521 -4.571 -1.265 RESID 33 (N): 2.546 -0.093 2.434 0.485 -1.011 -0.367 RESID 34 (D): 1.304 -0.043 0.465 -0.830 -1.044 -0.840 RESID 35 (I): -1.576 -0.088 0.759 0.782 1.058 -1.301 RESID 36 (S): -3.051 -0.232 1.042 0.443 0.999 -0.914 RESID 37 (G): -2.139 ----- 3.381 -0.626 ----- -0.016 RESID 38 (A): 2.268 -0.299 3.267 1.819 0.051 1.767 RESID 39 (G): 3.294 ----- 0.609 2.086 ----- -0.791 RESID 40 (V): -3.378 0.007 1.422 -0.513 -0.244 0.021 RESID 41 (V): -0.614 0.010 0.977 1.503 -0.007 0.007 RESID 42 (G): 0.576 ----- 1.913 -0.241 ----- 0.367 RESID 43 (S): 0.973 -0.045 -0.613 1.440 -0.513 0.274 RESID 44 (T): -3.140 0.178 -0.415 1.111 -1.004 0.266 RESID 45 (I): -0.007 -0.307 1.880 -0.119 -0.978 0.588 RESID 46 (K): -2.313 -0.594 1.527 1.302 -3.490 -0.113 RESID 47 (F): -0.339 -0.258 2.083 0.146 -2.362 -0.566 RESID 48 (R): 0.228 0.222 -0.180 -4.389 1.512 0.112 RESID 49 (F): -2.964 -0.949 1.269 -1.561 -4.657 0.317 RESID 50 (N): 0.425 -0.028 1.715 -0.346 -1.083 1.525 RESID 51 (G): -4.859 ----- 0.263 0.507 ----- 0.844 RESID 52 (G): -3.075 ----- -1.045 -1.069 ----- -1.135 RESID 53 (G): 0.117 ----- -3.492 2.064 ----- -0.128 RESID 54 (P): ----- 1.148 0.617 0.253 0.609 ----- RESID 55 (D): -2.617 0.362 1.791 -1.472 -3.161 -1.239 RESID 56 (F): -3.841 0.113 0.290 0.913 1.513 0.118 RESID 57 (K): -1.598 0.652 2.284 -1.374 -0.346 0.560 RESID 58 (V): -1.256 0.041 2.395 0.921 0.055 0.357 RESID 59 (T): 0.737 0.238 2.390 0.657 -0.219 0.288 RESID 60 (K): 1.723 -0.117 0.232 1.282 -0.761 0.173 RESID 61 (L): -1.375 0.034 1.633 0.715 0.193 -0.245 RESID 62 (I): -0.268 0.149 1.020 1.006 -1.423 0.308 RESID 63 (P): ----- -0.636 ----- ----- 0.583 ----- RESID 64 (N): -2.185 -0.424 -0.234 1.029 0.260 -2.501 RESID 65 (K): 0.708 0.272 1.208 1.533 0.622 0.121 RESID 66 (T): -2.588 0.062 0.897 1.091 1.328 0.751 RESID 67 (V): -0.015 -0.087 1.975 1.305 0.887 0.038 RESID 68 (C): -4.430 0.155 1.082 0.402 0.750 0.240 RESID 69 (W): -4.724 0.543 2.553 -1.109 4.112 0.225 RESID 70 (Q): 1.390 0.282 1.406 0.612 0.466 0.916 RESID 71 (H): 0.755 -0.503 1.326 2.979 0.066 0.185 RESID 72 (A): 4.737 0.113 1.743 -0.961 -0.882 0.009 RESID 73 (G): -0.934 ----- 2.561 -0.391 ----- 0.108 RESID 74 (N): -1.643 0.436 0.430 -0.482 0.582 -0.416 RESID 75 (M): -1.958 0.515 2.255 -1.981 2.897 1.045 RESID 76 (P): ----- 0.764 1.521 0.078 0.964 ----- RESID 77 (E): 3.577 -0.052 2.796 -0.085 -0.094 0.373 RESID 78 (S): -1.866 0.164 -0.512 -0.334 0.987 0.172 RESID 79 (W): -4.699 -0.428 0.354 -1.830 -2.702 -0.064 RESID 80 (M): 3.526 -0.159 -0.055 -0.620 -1.149 -0.631 RESID 81 (G): 4.531 ----- 2.457 1.105 ----- 0.996 RESID 82 (T): -1.328 0.414 2.118 1.671 0.558 0.414 RESID 83 (E): -3.139 0.079 0.685 -0.130 -0.508 -0.310 RESID 84 (I): 1.880 0.181 1.565 -0.529 -0.183 0.228 RESID 85 (S): -0.155 0.365 0.170 -0.126 1.464 -0.174 RESID 86 (F): -4.509 -0.201 1.325 -0.169 1.419 0.044 RESID 87 (Q): -3.907 0.337 1.853 -0.177 0.407 -0.099 RESID 88 (L): -2.595 0.324 1.243 0.237 -1.082 0.470 RESID 89 (E): -1.116 0.097 0.563 0.972 -0.297 -0.286 RESID 90 (T): 1.156 0.771 1.534 -0.393 0.364 0.542 RESID 91 (V): -0.535 0.354 1.087 1.228 -0.576 0.627 RESID 92 (E): ----- ----- 0.904 ----- ----- ----- RESID 93 (N): 0.358 ----- -0.635 ----- ----- 0.103 RESID 94 (Q): -2.249 0.098 -0.299 0.018 -2.775 -0.149 RESID 95 (T): 0.599 0.054 2.128 -0.094 -0.691 0.457 RESID 96 (F): -0.542 -0.260 1.742 3.629 -0.008 0.228 RESID 97 (V): -2.071 0.160 0.660 -0.325 -0.513 0.246 RESID 98 (R): -0.656 -0.618 1.563 -0.019 -1.860 0.050 RESID 99 (F): 2.809 -0.224 1.119 0.129 1.091 -0.239 RESID 100 (T): -1.870 -0.040 0.909 -0.966 0.625 0.013 RESID 101 (H): 0.368 -0.456 2.885 -1.536 -0.655 -0.473 RESID 102 (S): -1.734 0.103 1.849 0.348 1.182 2.158 RESID 103 (N): -3.822 0.082 2.775 0.098 0.117 -0.273 RESID 104 (W): 0.407 -0.572 2.535 1.174 -2.302 0.036 RESID 105 (H): -0.240 -0.169 1.857 1.713 0.066 -0.126 RESID 106 (E): -6.252 -0.080 -0.286 -1.175 0.769 -0.427 RESID 107 (T): 0.467 -0.002 0.332 1.709 0.576 0.118 RESID 108 (T): 1.502 0.166 1.039 -0.848 2.083 -1.082 RESID 109 (D): ----- ----- 1.468 1.065 0.046 ----- RESID 110 (F): -1.853 0.489 2.159 0.218 -0.786 0.971 RESID 111 (M): 3.811 -0.220 1.220 2.615 0.330 0.903 RESID 112 (A): -0.477 0.217 0.094 -0.121 0.238 0.093 RESID 113 (H): -0.903 0.373 0.517 1.736 0.274 0.497 RESID 114 (C): -2.115 0.618 1.757 0.498 0.786 0.804 RESID 115 (N): 2.606 0.558 2.361 2.155 0.736 1.333 RESID 116 (T): 2.969 0.543 0.942 0.566 -0.233 0.967 RESID 117 (K): -0.013 0.794 1.879 -1.853 -1.171 1.611 RESID 118 (W): -2.258 0.699 1.759 0.759 2.290 1.322 RESID 119 (A): -3.764 -0.552 -0.078 0.513 0.474 -0.306 RESID 120 (V): -6.992 ----- ----- ----- ----- -0.046 RESID 121 (F): ----- 0.759 0.150 2.201 0.130 ----- RESID 122 (L): 2.605 0.216 1.233 0.087 -2.035 0.456 RESID 123 (L): -0.520 0.162 1.452 -0.286 -1.183 -0.112 RESID 124 (S): -1.564 0.462 1.171 -0.939 -0.594 -0.489 RESID 125 (L): -1.938 0.199 0.352 1.153 -1.151 0.011 RESID 126 (K): -0.893 0.665 0.290 0.373 1.006 -0.066 RESID 127 (D): -0.420 0.067 2.388 0.603 -0.552 0.595 RESID 128 (A): 0.475 -0.463 1.783 0.196 -1.595 1.304 RESID 129 (L): -2.855 0.223 0.776 -1.945 -0.389 -0.113 RESID 130 (E): -0.449 0.199 1.591 0.160 0.423 0.686 RESID 131 (I): -3.945 0.432 1.045 -0.723 -0.601 0.762 RESID 132 (G): 1.565 ----- 0.114 1.058 ----- -1.036 RESID 133 (K): 0.901 0.495 -2.065 -1.645 1.213 -0.807 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 124 Average Difference: 0.814 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 136 Average Difference: -0.080 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.600 ppm Count: 128 Average Difference: -1.089 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 126 Average Difference: -0.122 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 117 Average Difference: 0.036 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 124 Average Difference: -0.090 +/- 0.679 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.707 -4.916 RESID 2 (V): HA 4.446 4.446 4.436 0.010 RESID 2 (V): C 174.276 174.276 174.210 0.066 RESID 2 (V): CA 60.702 60.702 61.811 -1.109 RESID 2 (V): CB 35.163 35.163 33.007 2.156 RESID 2 (V): H 8.851 8.851 8.604 0.247 RESID 3 (N): N 117.814 117.814 122.353 -4.539 RESID 3 (N): HA 5.451 5.451 5.573 -0.122 RESID 3 (N): C 175.197 175.197 174.160 1.037 RESID 3 (N): CA 51.458 51.458 51.682 -0.224 RESID 3 (N): CB 41.180 41.180 41.952 -0.772 RESID 3 (N): H 8.262 8.262 8.488 -0.226 RESID 4 (I): N 121.231 121.231 120.112 1.119 RESID 4 (I): HA 3.962 3.962 4.277 -0.315 RESID 4 (I): C 175.278 175.278 174.606 0.672 RESID 4 (I): CA 61.011 61.011 60.632 0.379 RESID 4 (I): CB 40.337 40.337 40.126 0.212 RESID 4 (I): H 8.533 8.533 8.867 -0.334 RESID 5 (N): N 125.228 125.228 126.776 -1.548 RESID 5 (N): HA 5.566 5.566 5.560 0.006 RESID 5 (N): C 174.061 174.061 174.143 -0.082 RESID 5 (N): CA 52.660 52.660 52.341 0.319 RESID 5 (N): CB 41.661 41.661 40.633 1.028 RESID 5 (N): H 8.109 8.109 8.819 -0.710 RESID 6 (H): N 120.724 120.724 125.772 -5.048 RESID 6 (H): HA 5.285 5.285 4.879 0.406 RESID 6 (H): C 177.102 177.102 173.087 4.015 RESID 6 (H): CA 55.626 55.626 55.864 -0.237 RESID 6 (H): CB 38.564 38.564 33.039 5.525 RESID 6 (H): H 9.450 9.450 9.134 0.316 RESID 7 (R): N 124.674 124.674 124.389 0.285 RESID 7 (R): HA 4.839 4.839 5.503 -0.664 RESID 7 (R): C 174.633 174.633 174.958 -0.325 RESID 7 (R): CA 56.600 56.600 54.307 2.293 RESID 7 (R): CB 33.582 33.582 33.456 0.126 RESID 7 (R): H 8.973 8.973 7.843 1.130 RESID 8 (I): N 120.886 120.886 122.293 -1.407 RESID 8 (I): H 8.405 8.405 8.935 -0.530 RESID 10 (I): N 120.117 120.117 122.325 -2.208 RESID 10 (I): HA 3.683 3.683 4.577 -0.894 RESID 10 (I): C 177.081 177.081 175.401 1.680 RESID 10 (I): CA 59.803 59.803 60.016 -0.213 RESID 10 (I): CB 40.775 40.775 42.062 -1.287 RESID 10 (I): H 8.604 8.604 8.864 -0.261 RESID 11 (K): N 133.535 133.535 127.332 6.203 RESID 11 (K): HA 4.491 4.491 4.308 0.183 RESID 11 (K): C 174.943 174.943 175.025 -0.082 RESID 11 (K): CA 55.104 55.104 56.419 -1.315 RESID 11 (K): CB 29.081 29.081 30.558 -1.477 RESID 11 (K): H 10.550 10.550 8.951 1.599 RESID 12 (A): N 123.135 123.135 122.851 0.284 RESID 12 (A): HA 4.521 4.521 4.647 -0.126 RESID 12 (A): C 176.178 176.178 175.150 1.028 RESID 12 (A): CA 50.764 50.764 51.486 -0.722 RESID 12 (A): CB 22.027 22.027 22.119 -0.092 RESID 12 (A): H 7.933 7.933 8.185 -0.252 RESID 13 (S): N 116.710 116.710 114.342 2.368 RESID 13 (S): HA 4.588 4.588 4.790 -0.202 RESID 13 (S): C 174.197 174.197 174.455 -0.258 RESID 13 (S): CA 56.147 56.147 56.043 0.104 RESID 13 (S): CB 62.656 62.656 63.295 -0.639 RESID 13 (S): H 8.492 8.492 8.507 -0.015 RESID 14 (P): HA 4.052 4.052 4.344 -0.292 RESID 14 (P): C 178.833 178.833 178.398 0.435 RESID 14 (P): CA 65.547 65.547 65.029 0.518 RESID 14 (P): CB 31.309 31.309 31.909 -0.600 RESID 15 (E): N 116.821 116.821 119.929 -3.108 RESID 15 (E): HA 4.268 4.268 4.451 -0.183 RESID 15 (E): C 180.574 180.574 178.901 1.673 RESID 15 (E): CA 59.665 59.665 59.552 0.113 RESID 15 (E): CB 28.604 28.604 29.014 -0.410 RESID 15 (E): H 8.821 8.821 8.557 0.264 RESID 16 (K): N 120.446 120.446 120.178 0.268 RESID 16 (K): HA 4.031 4.031 4.161 -0.130 RESID 16 (K): C 181.277 181.277 179.276 2.001 RESID 16 (K): CA 58.732 58.732 59.627 -0.895 RESID 16 (K): CB 31.917 31.917 32.640 -0.723 RESID 16 (K): H 7.634 7.634 7.936 -0.302 RESID 17 (I): N 120.100 120.100 120.247 -0.147 RESID 17 (I): HA 3.430 3.430 3.727 -0.297 RESID 17 (I): C 177.873 177.873 177.687 0.186 RESID 17 (I): CA 65.049 65.049 65.493 -0.444 RESID 17 (I): CB 37.569 37.569 38.186 -0.617 RESID 17 (I): H 7.797 7.797 8.017 -0.220 RESID 18 (Y): N 119.139 119.139 120.150 -1.011 RESID 18 (Y): HA 3.763 3.763 3.915 -0.152 RESID 18 (Y): C 181.847 181.847 177.814 4.033 RESID 18 (Y): CA 62.676 62.676 62.161 0.515 RESID 18 (Y): CB 39.206 39.206 38.450 0.756 RESID 18 (Y): H 9.072 9.072 8.004 1.068 RESID 19 (Q): N 120.579 120.579 117.878 2.701 RESID 19 (Q): HA 3.875 3.875 3.898 -0.023 RESID 19 (Q): C 178.871 178.871 178.595 0.276 RESID 19 (Q): CA 59.607 59.607 58.561 1.046 RESID 19 (Q): CB 28.182 28.182 28.986 -0.804 RESID 19 (Q): H 8.330 8.330 8.255 0.075 RESID 20 (A): N 121.903 121.903 120.316 1.587 RESID 20 (A): HA 4.126 4.126 4.200 -0.074 RESID 20 (A): C 177.058 177.058 179.008 -1.950 RESID 20 (A): CA 54.070 54.070 54.898 -0.828 RESID 20 (A): CB 17.938 17.938 18.809 -0.871 RESID 20 (A): H 7.451 7.451 7.999 -0.548 RESID 21 (L): N 112.471 112.471 113.203 -0.732 RESID 21 (L): HA 3.821 3.821 4.492 -0.671 RESID 21 (L): C 178.910 178.910 177.801 1.109 RESID 21 (L): CA 54.502 54.502 55.194 -0.692 RESID 21 (L): CB 44.211 44.211 42.325 1.886 RESID 21 (L): H 7.061 7.061 7.317 -0.256 RESID 22 (T): N 100.722 100.722 107.684 -6.962 RESID 22 (T): HA 4.558 4.558 4.391 0.167 RESID 22 (T): C 175.792 175.792 174.644 1.148 RESID 22 (T): CA 61.081 61.081 61.256 -0.175 RESID 22 (T): CB 71.747 71.747 70.443 1.304 RESID 22 (T): H 7.069 7.069 7.500 -0.431 RESID 23 (T): N 109.777 109.777 119.348 -9.571 RESID 23 (T): HA 4.893 4.893 4.469 0.424 RESID 23 (T): C 174.449 174.449 173.989 0.460 RESID 23 (T): CA 58.343 58.343 61.426 -3.083 RESID 23 (T): CB 72.836 72.836 71.189 1.647 RESID 23 (T): H 7.308 7.308 7.693 -0.385 RESID 24 (D): N 126.109 126.109 126.857 -0.748 RESID 24 (D): HA 4.236 4.236 4.148 0.088 RESID 24 (D): C 179.062 179.062 177.376 1.686 RESID 24 (D): CA 58.272 58.272 58.025 0.247 RESID 24 (D): CB 39.782 39.782 40.017 -0.235 RESID 24 (D): H 9.248 9.248 8.910 0.338 RESID 25 (D): N 114.688 114.688 116.172 -1.484 RESID 25 (D): HA 4.270 4.270 4.378 -0.108 RESID 25 (D): C 179.453 179.453 178.000 1.453 RESID 25 (D): CA 57.105 57.105 56.413 0.692 RESID 25 (D): CB 40.404 40.404 39.951 0.453 RESID 25 (D): H 8.640 8.640 8.531 0.109 RESID 26 (G): N 108.020 108.020 106.761 1.259 RESID 26 (G): C 176.629 176.629 176.073 0.556 RESID 26 (G): CA 47.412 47.412 46.148 1.264 RESID 26 (G): H 7.756 7.756 7.455 0.301 RESID 27 (L): N 124.486 124.486 122.659 1.827 RESID 27 (L): HA 4.548 4.548 3.182 1.366 RESID 27 (L): C 180.999 180.999 178.473 2.526 RESID 27 (L): CA 58.155 58.155 56.723 1.432 RESID 27 (L): CB 44.308 44.308 41.540 2.768 RESID 27 (L): H 8.401 8.401 7.885 0.516 RESID 28 (K): N 118.482 118.482 117.996 0.486 RESID 28 (K): HA 4.265 4.265 4.105 0.160 RESID 28 (K): C 179.269 179.269 177.583 1.686 RESID 28 (K): CA 56.947 56.947 58.381 -1.434 RESID 28 (K): CB 33.645 33.645 31.999 1.646 RESID 28 (K): H 7.864 7.864 7.638 0.226 RESID 29 (K): N 113.309 113.309 116.217 -2.908 RESID 29 (K): HA 4.195 4.195 4.055 0.140 RESID 29 (K): C 178.869 178.869 177.023 1.846 RESID 29 (K): CA 57.826 57.826 58.571 -0.745 RESID 29 (K): CB 32.849 32.849 32.961 -0.112 RESID 29 (K): H 7.666 7.666 7.098 0.568 RESID 30 (W): N 108.469 108.469 114.623 -6.154 RESID 30 (W): HA 5.260 5.260 4.828 0.432 RESID 30 (W): C 176.975 176.975 174.556 2.419 RESID 30 (W): CA 55.592 55.592 56.284 -0.692 RESID 30 (W): CB 31.448 31.448 29.357 2.091 RESID 30 (W): H 7.427 7.427 7.179 0.248 RESID 31 (W): N 124.489 124.489 121.212 3.277 RESID 31 (W): HA 5.231 5.231 4.514 0.717 RESID 31 (W): C 175.907 175.907 176.150 -0.243 RESID 31 (W): CA 56.687 56.687 57.586 -0.899 RESID 31 (W): CB 28.988 28.988 30.770 -1.782 RESID 31 (W): H 7.525 7.525 7.586 -0.061 RESID 32 (T): N 107.670 107.670 109.099 -1.429 RESID 32 (T): HA 5.064 5.064 4.620 0.444 RESID 32 (T): C 171.071 171.071 174.108 -3.037 RESID 32 (T): CA 57.486 57.486 60.125 -2.639 RESID 32 (T): CB 67.302 67.302 71.749 -4.447 RESID 32 (T): H 6.582 6.582 7.879 -1.297 RESID 33 (N): N 118.705 118.705 116.815 1.890 RESID 33 (N): HA 4.715 4.715 4.803 -0.088 RESID 33 (N): C 176.424 176.424 173.868 2.556 RESID 33 (N): CA 54.187 54.187 53.360 0.827 RESID 33 (N): CB 37.878 37.878 38.883 -1.005 RESID 33 (N): H 8.281 8.281 8.623 -0.342 RESID 34 (D): N 121.174 121.174 119.462 1.712 RESID 34 (D): HA 4.730 4.730 4.792 -0.062 RESID 34 (D): C 174.163 174.163 173.579 0.584 RESID 34 (D): CA 52.699 52.699 53.525 -0.826 RESID 34 (D): CB 40.440 40.440 41.670 -1.230 RESID 34 (D): H 6.751 6.751 7.773 -1.022 RESID 35 (I): N 120.932 120.932 122.350 -1.418 RESID 35 (I): HA 4.563 4.563 4.668 -0.105 RESID 35 (I): C 175.512 175.512 174.774 0.738 RESID 35 (I): CA 60.429 60.429 59.643 0.786 RESID 35 (I): CB 42.109 42.109 41.134 0.975 RESID 35 (I): H 6.805 6.805 8.007 -1.202 RESID 36 (S): N 117.993 117.993 121.105 -3.112 RESID 36 (S): HA 4.600 4.600 4.842 -0.242 RESID 36 (S): C 174.509 174.509 173.428 1.081 RESID 36 (S): CA 56.936 56.936 56.531 0.405 RESID 36 (S): CB 65.556 65.556 64.586 0.970 RESID 36 (S): H 7.508 7.508 8.391 -0.883 RESID 37 (G): N 112.153 112.153 114.368 -2.215 RESID 37 (G): C 175.786 175.786 172.384 3.402 RESID 37 (G): CA 44.868 44.868 45.471 -0.603 RESID 37 (G): H 8.914 8.914 8.827 0.087 RESID 38 (A): N 125.303 125.303 122.844 2.459 RESID 38 (A): HA 3.649 3.649 3.933 -0.284 RESID 38 (A): C 179.569 179.569 176.252 3.317 RESID 38 (A): CA 54.299 54.299 52.523 1.776 RESID 38 (A): CB 17.266 17.266 17.079 0.187 RESID 38 (A): H 10.037 10.037 8.243 1.794 RESID 39 (G): N 110.076 110.076 106.821 3.255 RESID 39 (G): C 175.023 175.023 174.396 0.627 RESID 39 (G): CA 45.930 45.930 43.904 2.026 RESID 39 (G): H 6.982 6.982 7.797 -0.815 RESID 40 (V): N 114.196 114.196 117.249 -3.053 RESID 40 (V): HA 4.284 4.284 4.358 -0.074 RESID 40 (V): C 177.795 177.795 176.378 1.417 RESID 40 (V): CA 61.133 61.133 61.331 -0.198 RESID 40 (V): CB 32.878 32.878 33.354 -0.476 RESID 40 (V): H 7.857 7.857 7.831 0.026 RESID 41 (V): N 120.950 120.950 121.228 -0.278 RESID 41 (V): HA 3.568 3.568 3.553 0.015 RESID 41 (V): C 177.788 177.788 176.800 0.988 RESID 41 (V): CA 66.196 66.196 64.759 1.437 RESID 41 (V): CB 31.188 31.188 31.210 -0.022 RESID 41 (V): H 8.469 8.469 8.461 0.008 RESID 42 (G): N 116.155 116.155 115.558 0.597 RESID 42 (G): C 176.032 176.032 174.160 1.872 RESID 42 (G): CA 44.392 44.392 44.632 -0.240 RESID 42 (G): H 9.266 9.266 8.877 0.389 RESID 43 (S): N 118.352 118.352 117.458 0.894 RESID 43 (S): HA 4.385 4.385 4.428 -0.043 RESID 43 (S): C 173.302 173.302 173.895 -0.593 RESID 43 (S): CA 59.910 59.910 58.493 1.417 RESID 43 (S): CB 63.931 63.931 64.425 -0.494 RESID 43 (S): H 8.408 8.408 8.166 0.242 RESID 44 (T): N 118.418 118.418 121.911 -3.493 RESID 44 (T): HA 4.815 4.815 4.605 0.210 RESID 44 (T): C 173.450 173.450 173.854 -0.404 RESID 44 (T): CA 62.444 62.444 61.303 1.141 RESID 44 (T): CB 69.663 69.663 70.681 -1.018 RESID 44 (T): H 8.386 8.386 8.139 0.247 RESID 45 (I): N 127.861 127.861 127.878 -0.017 RESID 45 (I): HA 3.838 3.838 4.096 -0.258 RESID 45 (I): C 176.164 176.164 174.318 1.846 RESID 45 (I): CA 60.423 60.423 60.620 -0.197 RESID 45 (I): CB 37.533 37.533 38.370 -0.837 RESID 45 (I): H 9.423 9.423 8.800 0.623 RESID 46 (K): N 125.403 125.403 127.941 -2.538 RESID 46 (K): HA 4.523 4.523 4.983 -0.460 RESID 46 (K): C 176.574 176.574 174.917 1.657 RESID 46 (K): CA 55.626 55.626 54.400 1.226 RESID 46 (K): CB 31.949 31.949 35.347 -3.398 RESID 46 (K): H 8.388 8.388 8.515 -0.127 RESID 47 (F): N 124.081 124.081 124.643 -0.562 RESID 47 (F): HA 4.401 4.401 4.685 -0.284 RESID 47 (F): C 177.107 177.107 175.110 1.997 RESID 47 (F): CA 57.154 57.154 56.893 0.261 RESID 47 (F): CB 39.637 39.637 41.997 -2.360 RESID 47 (F): H 8.026 8.026 8.541 -0.515 RESID 48 (R): N 121.376 121.376 121.567 -0.191 RESID 48 (R): HA 4.560 4.560 4.377 0.183 RESID 48 (R): C 175.042 175.042 175.204 -0.162 RESID 48 (R): CA 52.582 52.582 56.924 -4.342 RESID 48 (R): CB 32.558 32.558 31.034 1.524 RESID 48 (R): H 8.521 8.521 8.467 0.054 RESID 49 (F): N 121.884 121.884 124.913 -3.029 RESID 49 (F): HA 3.799 3.799 4.758 -0.959 RESID 49 (F): C 175.580 175.580 174.350 1.230 RESID 49 (F): CA 55.306 55.306 56.895 -1.589 RESID 49 (F): CB 37.110 37.110 41.814 -4.704 RESID 49 (F): H 8.649 8.649 8.356 0.293 RESID 50 (N): N 121.994 121.994 121.660 0.334 RESID 50 (N): HA 4.412 4.412 4.445 -0.033 RESID 50 (N): C 177.277 177.277 175.587 1.690 RESID 50 (N): CA 54.317 54.317 54.690 -0.373 RESID 50 (N): CB 37.124 37.124 38.214 -1.089 RESID 50 (N): H 9.296 9.296 7.792 1.504 RESID 51 (G): N 103.211 103.211 108.091 -4.880 RESID 51 (G): C 175.077 175.077 174.814 0.263 RESID 51 (G): CA 45.628 45.628 45.129 0.499 RESID 51 (G): H 8.532 8.532 7.725 0.807 RESID 52 (G): N 106.323 106.323 109.430 -3.107 RESID 52 (G): C 173.770 173.770 174.827 -1.057 RESID 52 (G): CA 43.487 43.487 44.592 -1.105 RESID 52 (G): H 7.215 7.215 8.350 -1.135 RESID 53 (G): N 109.867 109.867 109.574 0.293 RESID 53 (G): C 169.984 169.984 173.344 -3.360 RESID 53 (G): CA 45.504 45.504 43.400 2.104 RESID 53 (G): H 8.412 8.412 8.558 -0.146 RESID 54 (P): HA 5.363 5.363 4.293 1.070 RESID 54 (P): C 175.960 175.960 175.434 0.526 RESID 54 (P): CA 62.635 62.635 62.445 0.190 RESID 54 (P): CB 33.340 33.340 32.828 0.513 RESID 55 (D): N 118.374 118.374 121.127 -2.753 RESID 55 (D): HA 5.778 5.778 5.616 0.162 RESID 55 (D): C 176.144 176.144 174.655 1.489 RESID 55 (D): CA 51.576 51.576 52.944 -1.369 RESID 55 (D): CB 41.471 41.471 44.885 -3.414 RESID 55 (D): H 6.732 6.732 8.137 -1.405 RESID 56 (F): N 116.916 116.916 120.696 -3.780 RESID 56 (F): HA 5.083 5.083 4.921 0.162 RESID 56 (F): C 175.088 175.088 174.803 0.285 RESID 56 (F): CA 57.362 57.362 56.528 0.834 RESID 56 (F): CB 43.296 43.296 41.645 1.651 RESID 56 (F): H 9.140 9.140 9.028 0.112 RESID 57 (K): N 123.219 123.219 124.874 -1.655 RESID 57 (K): HA 5.238 5.238 4.663 0.575 RESID 57 (K): C 177.979 177.979 175.658 2.321 RESID 57 (K): CA 54.310 54.310 55.402 -1.092 RESID 57 (K): CB 33.930 33.930 34.535 -0.605 RESID 57 (K): H 9.574 9.574 9.045 0.529 RESID 58 (V): N 127.037 127.037 128.169 -1.132 RESID 58 (V): HA 4.667 4.667 4.594 0.073 RESID 58 (V): C 178.738 178.738 176.423 2.315 RESID 58 (V): CA 63.756 63.756 62.962 0.793 RESID 58 (V): CB 31.733 31.733 31.744 -0.011 RESID 58 (V): H 9.196 9.196 8.818 0.378 RESID 59 (T): N 120.775 120.775 120.166 0.609 RESID 59 (T): HA 4.716 4.716 4.484 0.232 RESID 59 (T): C 177.001 177.001 174.637 2.364 RESID 59 (T): CA 62.615 62.615 62.044 0.572 RESID 59 (T): CB 69.528 69.528 69.803 -0.275 RESID 59 (T): H 9.470 9.470 9.266 0.204 RESID 60 (K): N 123.315 123.315 121.509 1.806 RESID 60 (K): HA 4.432 4.432 4.556 -0.124 RESID 60 (K): C 174.225 174.225 174.002 0.223 RESID 60 (K): CA 57.919 57.919 56.620 1.299 RESID 60 (K): CB 35.331 35.331 36.165 -0.834 RESID 60 (K): H 7.819 7.819 7.657 0.162 RESID 61 (L): N 125.573 125.573 126.809 -1.236 RESID 61 (L): HA 5.215 5.215 5.103 0.112 RESID 61 (L): C 177.508 177.508 175.880 1.628 RESID 61 (L): CA 54.354 54.354 53.700 0.654 RESID 61 (L): CB 44.769 44.769 44.511 0.258 RESID 61 (L): H 8.354 8.354 8.602 -0.248 RESID 62 (I): N 124.326 124.326 124.634 -0.308 RESID 62 (I): HA 4.771 4.771 4.622 0.149 RESID 62 (I): C 175.200 175.200 174.303 0.897 RESID 62 (I): CA 57.956 57.956 56.986 0.970 RESID 62 (I): CB 38.287 38.287 39.582 -1.295 RESID 62 (I): H 9.340 9.340 9.072 0.268 RESID 63 (P): HA 3.288 3.288 4.005 -0.717 RESID 63 (P): CB 31.868 31.868 31.236 0.632 RESID 64 (N): N 113.559 113.559 116.335 -2.776 RESID 64 (N): HA 3.455 3.455 4.053 -0.598 RESID 64 (N): C 174.053 174.053 174.402 -0.349 RESID 64 (N): CA 55.372 55.372 54.517 0.855 RESID 64 (N): CB 36.870 36.870 36.648 0.222 RESID 64 (N): H 4.547 4.547 7.790 -3.243 RESID 65 (K): N 116.786 116.786 116.101 0.685 RESID 65 (K): HA 4.813 4.813 4.568 0.245 RESID 65 (K): C 176.349 176.349 175.188 1.161 RESID 65 (K): CA 59.028 59.028 57.488 1.540 RESID 65 (K): CB 36.436 36.436 35.904 0.532 RESID 65 (K): H 8.222 8.222 8.200 0.022 RESID 66 (T): N 114.184 114.184 116.662 -2.478 RESID 66 (T): HA 5.462 5.462 5.429 0.033 RESID 66 (T): C 173.770 173.770 172.724 1.046 RESID 66 (T): CA 62.725 62.725 61.681 1.044 RESID 66 (T): CB 73.439 73.439 72.253 1.186 RESID 66 (T): H 8.667 8.667 7.894 0.773 RESID 67 (V): N 127.075 127.075 126.815 0.260 RESID 67 (V): HA 4.706 4.706 4.782 -0.076 RESID 67 (V): C 176.093 176.093 174.085 2.008 RESID 67 (V): CA 61.958 61.958 60.633 1.325 RESID 67 (V): CB 36.177 36.177 35.377 0.800 RESID 67 (V): H 8.777 8.777 8.794 -0.017 RESID 68 (C): N 122.749 122.749 127.261 -4.512 RESID 68 (C): HA 5.483 5.483 5.343 0.140 RESID 68 (C): C 174.607 174.607 173.444 1.163 RESID 68 (C): CA 57.137 57.137 56.758 0.379 RESID 68 (C): CB 30.674 30.674 29.923 0.751 RESID 68 (C): H 8.987 8.987 8.802 0.185 RESID 69 (W): N 123.217 123.217 127.935 -4.718 RESID 69 (W): HA 6.312 6.312 5.759 0.553 RESID 69 (W): C 178.064 178.064 175.246 2.818 RESID 69 (W): CA 52.798 52.798 53.895 -1.097 RESID 69 (W): CB 36.140 36.140 32.412 3.728 RESID 69 (W): H 9.612 9.612 9.314 0.298 RESID 70 (Q): N 122.556 122.556 120.641 1.915 RESID 70 (Q): HA 5.284 5.284 4.877 0.407 RESID 70 (Q): C 176.295 176.295 174.705 1.590 RESID 70 (Q): CA 54.886 54.886 54.257 0.629 RESID 70 (Q): CB 33.277 33.277 32.977 0.300 RESID 70 (Q): H 10.132 10.132 9.206 0.926 RESID 71 (H): N 128.443 128.443 127.506 0.937 RESID 71 (H): HA 3.986 3.986 4.557 -0.571 RESID 71 (H): C 175.251 175.251 173.956 1.295 RESID 71 (H): CA 60.992 60.992 57.753 3.239 RESID 71 (H): CB 31.226 31.226 31.150 0.076 RESID 71 (H): H 8.947 8.947 8.490 0.457 RESID 72 (A): N 131.788 131.788 127.256 4.532 RESID 72 (A): HA 4.707 4.707 4.624 0.083 RESID 72 (A): C 176.274 176.274 174.616 1.658 RESID 72 (A): CA 50.501 50.501 51.449 -0.948 RESID 72 (A): CB 21.372 21.372 22.236 -0.864 RESID 72 (A): H 7.954 7.954 8.127 -0.173 RESID 73 (G): N 107.065 107.065 107.766 -0.701 RESID 73 (G): C 175.476 175.476 173.504 1.972 RESID 73 (G): CA 44.907 44.907 45.102 -0.195 RESID 73 (G): H 8.037 8.037 8.113 -0.076 RESID 74 (N): N 117.053 117.053 118.632 -1.579 RESID 74 (N): HA 5.258 5.258 4.839 0.419 RESID 74 (N): C 175.858 175.858 175.434 0.424 RESID 74 (N): CA 52.628 52.628 52.972 -0.344 RESID 74 (N): CB 39.618 39.618 38.783 0.835 RESID 74 (N): H 8.214 8.214 8.603 -0.389 RESID 75 (M): N 118.795 118.795 120.745 -1.950 RESID 75 (M): HA 4.972 4.972 4.451 0.521 RESID 75 (M): C 176.426 176.426 174.142 2.284 RESID 75 (M): CA 52.203 52.203 54.034 -1.831 RESID 75 (M): CB 35.318 35.318 32.384 2.934 RESID 75 (M): H 8.685 8.685 7.622 1.063 RESID 76 (P): HA 4.918 4.918 4.178 0.740 RESID 76 (P): C 179.193 179.193 177.142 2.051 RESID 76 (P): CA 62.896 62.896 62.967 -0.071 RESID 76 (P): CB 32.869 32.869 31.839 1.030 RESID 77 (E): N 124.888 124.888 122.769 2.119 RESID 77 (E): HA 3.802 3.802 3.898 -0.096 RESID 77 (E): C 181.035 181.035 178.702 2.333 RESID 77 (E): CA 60.350 60.350 59.985 0.365 RESID 77 (E): CB 29.167 29.167 29.428 -0.261 RESID 77 (E): H 9.141 9.141 8.762 0.379 RESID 78 (S): N 111.049 111.049 113.018 -1.969 RESID 78 (S): HA 4.335 4.335 4.331 0.004 RESID 78 (S): C 174.864 174.864 175.772 -0.908 RESID 78 (S): CA 60.184 60.184 60.695 -0.511 RESID 78 (S): CB 63.543 63.543 62.807 0.736 RESID 78 (S): H 8.349 8.349 8.279 0.070 RESID 79 (W): N 115.554 115.554 120.920 -5.366 RESID 79 (W): HA 4.315 4.315 4.639 -0.324 RESID 79 (W): C 178.135 178.135 177.617 0.518 RESID 79 (W): CA 54.664 54.664 57.044 -2.380 RESID 79 (W): CB 26.956 26.956 29.247 -2.291 RESID 79 (W): H 7.492 7.492 7.713 -0.221 RESID 80 (M): N 123.060 123.060 116.993 6.067 RESID 80 (M): HA 4.677 4.677 4.703 -0.026 RESID 80 (M): C 179.026 179.026 178.632 0.394 RESID 80 (M): CA 58.410 58.410 58.279 0.131 RESID 80 (M): CB 32.136 32.136 33.515 -1.379 RESID 80 (M): H 7.570 7.570 7.894 -0.324 RESID 81 (G): N 112.489 112.489 108.467 4.022 RESID 81 (G): C 176.316 176.316 173.501 2.815 RESID 81 (G): CA 45.856 45.856 44.817 1.039 RESID 81 (G): H 9.025 9.025 8.000 1.025 RESID 82 (T): N 110.515 110.515 112.234 -1.719 RESID 82 (T): HA 4.925 4.925 4.741 0.184 RESID 82 (T): C 175.233 175.233 173.125 2.108 RESID 82 (T): CA 61.666 61.666 60.053 1.613 RESID 82 (T): CB 72.105 72.105 71.601 0.504 RESID 82 (T): H 8.201 8.201 7.638 0.563 RESID 83 (E): N 117.578 117.578 121.105 -3.527 RESID 83 (E): HA 5.304 5.304 5.255 0.049 RESID 83 (E): C 175.305 175.305 174.691 0.614 RESID 83 (E): CA 54.829 54.829 55.031 -0.202 RESID 83 (E): CB 33.779 33.779 34.511 -0.732 RESID 83 (E): H 8.098 8.098 8.369 -0.271 RESID 84 (I): N 122.729 122.729 121.520 1.209 RESID 84 (I): HA 4.844 4.844 4.788 0.056 RESID 84 (I): C 175.731 175.731 174.108 1.623 RESID 84 (I): CA 59.132 59.132 59.574 -0.442 RESID 84 (I): CB 41.465 41.465 41.875 -0.410 RESID 84 (I): H 9.191 9.191 9.110 0.081 RESID 85 (S): N 119.684 119.684 119.344 0.340 RESID 85 (S): HA 5.269 5.269 5.104 0.165 RESID 85 (S): C 173.140 173.140 172.800 0.340 RESID 85 (S): CA 55.616 55.616 55.614 0.002 RESID 85 (S): CB 66.396 66.396 65.352 1.044 RESID 85 (S): H 8.264 8.264 8.548 -0.284 RESID 86 (F): N 120.734 120.734 124.425 -3.691 RESID 86 (F): HA 4.808 4.808 5.110 -0.302 RESID 86 (F): C 175.882 175.882 174.558 1.324 RESID 86 (F): CA 56.145 56.145 56.448 -0.303 RESID 86 (F): CB 41.089 41.089 40.225 0.864 RESID 86 (F): H 9.202 9.202 9.135 0.067 RESID 87 (Q): N 120.452 120.452 124.586 -4.134 RESID 87 (Q): HA 5.421 5.421 5.246 0.175 RESID 87 (Q): C 176.561 176.561 174.626 1.935 RESID 87 (Q): CA 53.950 53.950 54.051 -0.101 RESID 87 (Q): CB 30.701 30.701 30.916 -0.214 RESID 87 (Q): H 8.663 8.663 8.897 -0.234 RESID 88 (L): N 126.610 126.610 128.783 -2.173 RESID 88 (L): HA 5.450 5.450 5.225 0.225 RESID 88 (L): C 178.015 178.015 176.665 1.350 RESID 88 (L): CA 54.286 54.286 53.870 0.416 RESID 88 (L): CB 41.965 41.965 43.325 -1.360 RESID 88 (L): H 9.315 9.315 8.834 0.481 RESID 89 (E): N 123.568 123.568 124.602 -1.034 RESID 89 (E): HA 4.792 4.792 4.713 0.079 RESID 89 (E): C 176.006 176.006 175.463 0.543 RESID 89 (E): CA 55.458 55.458 54.406 1.052 RESID 89 (E): CB 32.625 32.625 32.983 -0.358 RESID 89 (E): H 8.862 8.862 9.176 -0.314 RESID 90 (T): N 124.266 124.266 123.210 1.056 RESID 90 (T): HA 4.828 4.828 4.060 0.768 RESID 90 (T): C 175.572 175.572 174.059 1.513 RESID 90 (T): CA 63.397 63.397 63.979 -0.582 RESID 90 (T): CB 69.628 69.628 69.200 0.428 RESID 90 (T): H 9.120 9.120 8.610 0.510 RESID 91 (V): N 125.506 125.506 126.253 -0.747 RESID 91 (V): HA 4.497 4.497 4.135 0.362 RESID 91 (V): C 176.665 176.665 175.673 0.992 RESID 91 (V): CA 61.191 61.191 59.954 1.237 RESID 91 (V): CB 33.502 33.502 33.850 -0.348 RESID 91 (V): H 8.729 8.729 8.209 0.520 RESID 92 (E): C 177.778 177.778 176.865 0.913 RESID 93 (N): N 115.899 115.899 114.985 0.914 RESID 93 (N): C 174.644 174.644 175.166 -0.522 RESID 93 (N): H 8.372 8.372 8.278 0.094 RESID 94 (Q): N 114.412 114.412 116.950 -2.538 RESID 94 (Q): HA 4.618 4.618 4.548 0.070 RESID 94 (Q): C 173.810 173.810 173.959 -0.149 RESID 94 (Q): CA 54.663 54.663 54.584 0.078 RESID 94 (Q): CB 29.779 29.779 32.619 -2.840 RESID 94 (Q): H 7.505 7.505 7.636 -0.131 RESID 95 (T): N 117.223 117.223 116.626 0.597 RESID 95 (T): HA 4.889 4.889 4.925 -0.036 RESID 95 (T): C 175.599 175.599 173.457 2.142 RESID 95 (T): CA 61.633 61.633 61.712 -0.079 RESID 95 (T): CB 70.071 70.071 70.889 -0.818 RESID 95 (T): H 8.975 8.975 8.709 0.266 RESID 96 (F): N 125.360 125.360 125.719 -0.359 RESID 96 (F): HA 4.732 4.732 4.856 -0.124 RESID 96 (F): C 176.859 176.859 174.969 1.890 RESID 96 (F): CA 58.180 58.180 54.614 3.566 RESID 96 (F): CB 40.094 40.094 40.472 -0.378 RESID 96 (F): H 9.499 9.499 9.317 0.182 RESID 97 (V): N 122.027 122.027 123.475 -1.448 RESID 97 (V): HA 4.517 4.517 4.694 -0.177 RESID 97 (V): C 175.876 175.876 175.270 0.606 RESID 97 (V): CA 61.363 61.363 61.410 -0.047 RESID 97 (V): CB 32.379 32.379 33.198 -0.819 RESID 97 (V): H 9.394 9.394 9.074 0.320 RESID 98 (R): N 126.680 126.680 127.083 -0.403 RESID 98 (R): HA 4.191 4.191 4.728 -0.537 RESID 98 (R): C 176.185 176.185 174.696 1.489 RESID 98 (R): CA 54.801 54.801 54.988 -0.187 RESID 98 (R): CB 29.500 29.500 31.427 -1.927 RESID 98 (R): H 9.245 9.245 9.288 -0.043 RESID 99 (F): N 131.125 131.125 128.279 2.846 RESID 99 (F): HA 4.872 4.872 5.134 -0.262 RESID 99 (F): C 174.793 174.793 173.839 0.954 RESID 99 (F): CA 55.727 55.727 56.046 -0.319 RESID 99 (F): CB 42.571 42.571 42.087 0.484 RESID 99 (F): H 8.723 8.723 9.356 -0.633 RESID 100 (T): N 124.512 124.512 125.843 -1.331 RESID 100 (T): HA 5.062 5.062 4.959 0.103 RESID 100 (T): C 173.105 173.105 172.040 1.065 RESID 100 (T): CA 59.971 59.971 60.744 -0.773 RESID 100 (T): CB 71.127 71.127 70.356 0.770 RESID 100 (T): H 8.020 8.020 8.086 -0.066 RESID 101 (H): N 127.719 127.719 128.101 -0.382 RESID 101 (H): HA 5.043 5.043 5.267 -0.224 RESID 101 (H): C 176.440 176.440 174.325 2.115 RESID 101 (H): CA 52.905 52.905 53.255 -0.350 RESID 101 (H): CB 32.335 32.335 31.628 0.707 RESID 101 (H): H 8.714 8.714 8.849 -0.135 RESID 102 (S): N 121.048 121.048 122.918 -1.870 RESID 102 (S): HA 5.023 5.023 5.059 -0.036 RESID 102 (S): C 175.564 175.564 173.999 1.565 RESID 102 (S): CA 57.264 57.264 56.681 0.583 RESID 102 (S): CB 66.564 66.564 66.070 0.494 RESID 102 (S): H 9.804 9.804 9.187 0.617 RESID 103 (N): N 110.931 110.931 115.435 -4.504 RESID 103 (N): HA 4.392 4.392 4.413 -0.021 RESID 103 (N): C 176.631 176.631 173.877 2.754 RESID 103 (N): CA 54.386 54.386 54.379 0.007 RESID 103 (N): CB 36.533 36.533 36.609 -0.076 RESID 103 (N): H 8.304 8.304 8.760 -0.456 RESID 104 (W): N 119.944 119.944 119.408 0.536 RESID 104 (W): HA 4.282 4.282 4.745 -0.463 RESID 104 (W): C 179.325 179.325 177.238 2.087 RESID 104 (W): CA 58.316 58.316 56.871 1.445 RESID 104 (W): CB 27.723 27.723 29.854 -2.131 RESID 104 (W): H 8.669 8.669 8.600 0.069 RESID 105 (H): N 121.315 121.315 124.068 -2.753 RESID 105 (H): HA 4.466 4.466 4.287 0.179 RESID 105 (H): C 176.866 176.866 174.199 2.667 RESID 105 (H): CA 59.426 59.426 58.961 0.466 RESID 105 (H): CB 31.018 31.018 30.676 0.342 RESID 105 (H): H 8.919 8.919 9.142 -0.223 RESID 106 (E): N 112.392 112.392 114.180 -1.788 RESID 106 (E): HA 4.529 4.529 4.500 0.029 RESID 106 (E): C 175.482 175.482 175.015 0.467 RESID 106 (E): CA 54.346 54.346 55.308 -0.962 RESID 106 (E): CB 32.316 32.316 31.766 0.550 RESID 106 (E): H 7.800 7.800 7.995 -0.195 RESID 107 (T): N 117.872 117.872 113.177 4.695 RESID 107 (T): HA 4.261 4.261 4.185 0.076 RESID 107 (T): C 175.517 175.517 174.531 0.986 RESID 107 (T): CA 63.456 63.456 62.171 1.285 RESID 107 (T): CB 68.072 68.072 67.602 0.470 RESID 107 (T): H 8.668 8.668 8.412 0.256 RESID 108 (T): N 116.177 116.177 117.655 -1.478 RESID 108 (T): HA 4.720 4.720 4.470 0.250 RESID 108 (T): C 176.376 176.376 175.401 0.975 RESID 108 (T): CA 59.356 59.356 60.006 -0.650 RESID 108 (T): CB 73.275 73.275 70.754 2.521 RESID 108 (T): H 6.802 6.802 7.988 -1.186 RESID 109 (D): C 179.100 179.100 177.667 1.433 RESID 109 (D): CA 57.460 57.460 56.768 0.692 RESID 109 (D): CB 40.168 40.168 40.430 -0.262 RESID 110 (F): N 119.151 119.151 120.513 -1.362 RESID 110 (F): HA 4.551 4.551 3.950 0.601 RESID 110 (F): C 179.054 179.054 176.968 2.086 RESID 110 (F): CA 60.711 60.711 60.344 0.367 RESID 110 (F): CB 38.427 38.427 38.682 -0.255 RESID 110 (F): H 8.463 8.463 7.612 0.851 RESID 111 (M): N 122.801 122.801 119.016 3.785 RESID 111 (M): HA 3.061 3.061 2.717 0.344 RESID 111 (M): C 178.661 178.661 176.920 1.741 RESID 111 (M): CA 59.888 59.888 57.730 2.158 RESID 111 (M): CB 31.587 31.587 30.997 0.590 RESID 111 (M): H 8.261 8.261 7.710 0.551 RESID 112 (A): N 121.236 121.236 120.404 0.832 RESID 112 (A): HA 3.837 3.837 3.772 0.065 RESID 112 (A): C 179.201 179.201 179.385 -0.184 RESID 112 (A): CA 54.789 54.789 54.678 0.111 RESID 112 (A): CB 18.163 18.163 17.807 0.356 RESID 112 (A): H 7.744 7.744 7.373 0.371 RESID 113 (H): N 116.411 116.411 117.610 -1.199 RESID 113 (H): HA 4.333 4.333 4.067 0.266 RESID 113 (H): C 178.145 178.145 177.460 0.685 RESID 113 (H): CA 60.201 60.201 58.664 1.537 RESID 113 (H): CB 29.841 29.841 29.639 0.202 RESID 113 (H): H 8.275 8.275 7.565 0.710 RESID 114 (C): N 114.740 114.740 117.289 -2.549 RESID 114 (C): HA 3.961 3.961 3.993 -0.032 RESID 114 (C): C 177.431 177.431 176.682 0.749 RESID 114 (C): CA 63.491 63.491 63.621 -0.130 RESID 114 (C): CB 26.608 26.608 26.409 0.199 RESID 114 (C): H 8.456 8.456 7.980 0.476 RESID 115 (N): N 120.985 120.985 119.036 1.949 RESID 115 (N): HA 4.709 4.709 4.448 0.261 RESID 115 (N): C 179.521 179.521 177.534 1.987 RESID 115 (N): CA 58.086 58.086 56.390 1.696 RESID 115 (N): CB 38.919 38.919 38.107 0.812 RESID 115 (N): H 8.983 8.983 7.933 1.050 RESID 116 (T): N 119.651 119.651 117.384 2.267 RESID 116 (T): HA 4.227 4.227 3.808 0.419 RESID 116 (T): C 177.405 177.405 176.161 1.244 RESID 116 (T): CA 67.150 67.150 66.968 0.182 RESID 116 (T): CB 68.365 68.365 68.695 -0.330 RESID 116 (T): H 8.704 8.704 7.697 1.007 RESID 117 (K): N 121.343 121.343 121.689 -0.346 RESID 117 (K): HA 4.280 4.280 3.415 0.865 RESID 117 (K): C 180.250 180.250 178.374 1.876 RESID 117 (K): CA 57.102 57.102 59.236 -2.134 RESID 117 (K): CB 30.486 30.486 31.896 -1.410 RESID 117 (K): H 9.148 9.148 7.793 1.355 RESID 118 (W): N 117.603 117.603 119.241 -1.638 RESID 118 (W): HA 4.880 4.880 4.159 0.721 RESID 118 (W): C 180.118 180.118 177.921 2.197 RESID 118 (W): CA 59.768 59.768 59.911 -0.143 RESID 118 (W): CB 30.516 30.516 29.038 1.478 RESID 118 (W): H 9.212 9.212 8.292 0.920 RESID 119 (A): N 117.358 117.358 122.344 -4.986 RESID 119 (A): HA 3.423 3.423 3.334 0.089 RESID 119 (A): C 179.726 179.726 179.147 0.579 RESID 119 (A): CA 55.525 55.525 54.753 0.772 RESID 119 (A): CB 18.390 18.390 17.567 0.823 RESID 119 (A): H 7.132 7.132 7.470 -0.338 RESID 120 (V): N 112.004 112.004 118.645 -6.641 RESID 120 (V): H 7.188 7.188 7.503 -0.315 RESID 121 (F): HA 5.065 5.065 3.982 1.083 RESID 121 (F): C 178.810 178.810 177.964 0.846 RESID 121 (F): CA 61.666 61.666 59.641 2.025 RESID 121 (F): CB 37.803 37.803 37.299 0.504 RESID 122 (L): N 121.854 121.854 119.732 2.122 RESID 122 (L): HA 4.001 4.001 3.815 0.186 RESID 122 (L): C 180.149 180.149 178.703 1.446 RESID 122 (L): CA 57.579 57.579 57.856 -0.277 RESID 122 (L): CB 39.674 39.674 41.681 -2.007 RESID 122 (L): H 8.598 8.598 7.950 0.648 RESID 123 (L): N 120.284 120.284 119.229 1.055 RESID 123 (L): HA 4.010 4.010 3.783 0.227 RESID 123 (L): C 179.701 179.701 178.989 0.712 RESID 123 (L): CA 57.891 57.891 58.323 -0.432 RESID 123 (L): CB 40.233 40.233 41.217 -0.984 RESID 123 (L): H 8.154 8.154 8.178 -0.024 RESID 124 (S): N 113.478 113.478 114.918 -1.440 RESID 124 (S): HA 4.586 4.586 4.129 0.457 RESID 124 (S): C 177.749 177.749 176.302 1.447 RESID 124 (S): CA 60.660 60.660 61.188 -0.528 RESID 124 (S): CB 62.601 62.601 63.180 -0.579 RESID 124 (S): H 7.537 7.537 7.926 -0.389 RESID 125 (L): N 120.955 120.955 123.095 -2.140 RESID 125 (L): HA 3.666 3.666 3.305 0.361 RESID 125 (L): C 177.940 177.940 177.647 0.293 RESID 125 (L): CA 58.522 58.522 57.565 0.957 RESID 125 (L): CB 39.723 39.723 41.278 -1.555 RESID 125 (L): H 8.021 8.021 7.655 0.366 RESID 126 (K): N 118.428 118.428 119.014 -0.586 RESID 126 (K): HA 4.571 4.571 3.922 0.649 RESID 126 (K): C 178.885 178.885 178.297 0.588 RESID 126 (K): CA 60.166 60.166 59.869 0.297 RESID 126 (K): CB 33.096 33.096 32.246 0.850 RESID 126 (K): H 7.899 7.899 7.868 0.031 RESID 127 (D): N 119.536 119.536 119.553 -0.017 RESID 127 (D): HA 4.533 4.533 4.458 0.075 RESID 127 (D): C 180.864 180.864 178.600 2.264 RESID 127 (D): CA 57.746 57.746 57.172 0.574 RESID 127 (D): CB 39.836 39.836 40.379 -0.543 RESID 127 (D): H 8.620 8.620 7.947 0.673 RESID 128 (A): N 123.280 123.280 122.556 0.724 RESID 128 (A): HA 3.727 3.727 4.357 -0.630 RESID 128 (A): C 181.336 181.336 179.957 1.379 RESID 128 (A): CA 55.520 55.520 55.206 0.313 RESID 128 (A): CB 17.148 17.148 18.715 -1.567 RESID 128 (A): H 9.439 9.439 8.231 1.208 RESID 129 (L): N 115.298 115.298 117.687 -2.389 RESID 129 (L): HA 4.205 4.205 4.055 0.150 RESID 129 (L): C 179.484 179.484 178.803 0.681 RESID 129 (L): CA 55.652 55.652 57.600 -1.948 RESID 129 (L): CB 41.519 41.519 42.047 -0.528 RESID 129 (L): H 7.664 7.664 7.552 0.112 RESID 130 (E): N 117.821 117.821 117.168 0.653 RESID 130 (E): HA 4.298 4.298 4.165 0.133 RESID 130 (E): C 179.567 179.567 178.142 1.425 RESID 130 (E): CA 58.884 58.884 58.594 0.290 RESID 130 (E): CB 30.801 30.801 30.408 0.393 RESID 130 (E): H 8.605 8.605 7.981 0.624 RESID 131 (I): N 112.140 112.140 115.950 -3.810 RESID 131 (I): HA 4.714 4.714 4.286 0.428 RESID 131 (I): C 178.233 178.233 177.142 1.091 RESID 131 (I): CA 60.993 60.993 61.558 -0.565 RESID 131 (I): CB 39.576 39.576 39.911 -0.335 RESID 131 (I): H 8.552 8.552 8.006 0.546 RESID 132 (G): N 108.998 108.998 107.847 1.151 RESID 132 (G): C 174.957 174.957 174.773 0.184 RESID 132 (G): CA 46.079 46.079 45.089 0.990 RESID 132 (G): H 7.269 7.269 8.326 -1.057 RESID 133 (K): N 120.920 120.920 119.829 1.091 RESID 133 (K): HA 4.652 4.652 4.195 0.457 RESID 133 (K): C 175.857 175.857 177.924 -2.067 RESID 133 (K): CA 55.761 55.761 57.195 -1.434 RESID 133 (K): CB 33.965 33.965 32.787 1.178 RESID 133 (K): H 7.024 7.024 7.791 -0.767 N HA C CA CB H RESID 3 (N): -4.539 -0.122 1.037 -0.224 -0.772 -0.226 RESID 4 (I): 1.119 -0.315 0.672 0.379 0.212 -0.334 RESID 5 (N): -1.548 0.006 -0.082 0.319 1.028 -0.710 RESID 6 (H): -5.048 0.406 4.015 -0.237 5.525 0.316 RESID 7 (R): 0.285 -0.664 -0.325 2.293 0.126 1.130 RESID 8 (I): -1.407 ----- ----- ----- ----- -0.530 RESID 10 (I): -2.208 -0.894 1.680 -0.213 -1.287 -0.261 RESID 11 (K): 6.203 0.183 -0.082 -1.315 -1.477 1.599 RESID 12 (A): 0.284 -0.126 1.028 -0.722 -0.092 -0.252 RESID 13 (S): 2.368 -0.202 -0.258 0.104 -0.639 -0.015 RESID 14 (P): ----- -0.292 0.435 0.518 -0.600 ----- RESID 15 (E): -3.108 -0.183 1.673 0.113 -0.410 0.264 RESID 16 (K): 0.268 -0.130 2.001 -0.895 -0.723 -0.302 RESID 17 (I): -0.147 -0.297 0.186 -0.444 -0.617 -0.220 RESID 18 (Y): -1.011 -0.152 4.033 0.515 0.756 1.068 RESID 19 (Q): 2.701 -0.023 0.276 1.046 -0.804 0.075 RESID 20 (A): 1.587 -0.074 -1.950 -0.828 -0.871 -0.548 RESID 21 (L): -0.732 -0.671 1.109 -0.692 1.886 -0.256 RESID 22 (T): -6.962 0.167 1.148 -0.175 1.304 -0.431 RESID 23 (T): -9.571 0.424 0.460 -3.083 1.647 -0.385 RESID 24 (D): -0.748 0.088 1.686 0.247 -0.235 0.338 RESID 25 (D): -1.484 -0.108 1.453 0.692 0.453 0.109 RESID 26 (G): 1.259 ----- 0.556 1.264 ----- 0.301 RESID 27 (L): 1.827 1.366 2.526 1.432 2.768 0.516 RESID 28 (K): 0.486 0.160 1.686 -1.434 1.646 0.226 RESID 29 (K): -2.908 0.140 1.846 -0.745 -0.112 0.568 RESID 30 (W): -6.154 0.432 2.419 -0.692 2.091 0.248 RESID 31 (W): 3.277 0.717 -0.243 -0.899 -1.782 -0.061 RESID 32 (T): -1.429 0.444 -3.037 -2.639 -4.447 -1.297 RESID 33 (N): 1.890 -0.088 2.556 0.827 -1.005 -0.342 RESID 34 (D): 1.712 -0.062 0.584 -0.826 -1.230 -1.022 RESID 35 (I): -1.418 -0.105 0.738 0.786 0.975 -1.202 RESID 36 (S): -3.112 -0.242 1.081 0.405 0.970 -0.883 RESID 37 (G): -2.215 ----- 3.402 -0.603 ----- 0.087 RESID 38 (A): 2.459 -0.284 3.317 1.776 0.187 1.794 RESID 39 (G): 3.255 ----- 0.627 2.026 ----- -0.815 RESID 40 (V): -3.053 -0.074 1.417 -0.198 -0.476 0.026 RESID 41 (V): -0.278 0.015 0.988 1.437 -0.022 0.008 RESID 42 (G): 0.597 ----- 1.872 -0.240 ----- 0.389 RESID 43 (S): 0.894 -0.043 -0.593 1.417 -0.494 0.242 RESID 44 (T): -3.493 0.210 -0.404 1.141 -1.018 0.247 RESID 45 (I): -0.017 -0.258 1.846 -0.197 -0.837 0.623 RESID 46 (K): -2.538 -0.460 1.657 1.226 -3.398 -0.127 RESID 47 (F): -0.562 -0.284 1.997 0.261 -2.360 -0.515 RESID 48 (R): -0.191 0.183 -0.162 -4.342 1.524 0.054 RESID 49 (F): -3.029 -0.959 1.230 -1.589 -4.704 0.293 RESID 50 (N): 0.334 -0.033 1.690 -0.373 -1.089 1.504 RESID 51 (G): -4.880 ----- 0.263 0.499 ----- 0.807 RESID 52 (G): -3.107 ----- -1.057 -1.105 ----- -1.135 RESID 53 (G): 0.293 ----- -3.360 2.104 ----- -0.146 RESID 54 (P): ----- 1.070 0.526 0.190 0.513 ----- RESID 55 (D): -2.753 0.162 1.489 -1.369 -3.414 -1.405 RESID 56 (F): -3.780 0.162 0.285 0.834 1.651 0.112 RESID 57 (K): -1.655 0.575 2.321 -1.092 -0.605 0.529 RESID 58 (V): -1.132 0.073 2.315 0.793 -0.011 0.378 RESID 59 (T): 0.609 0.232 2.364 0.572 -0.275 0.204 RESID 60 (K): 1.806 -0.124 0.223 1.299 -0.834 0.162 RESID 61 (L): -1.236 0.112 1.628 0.654 0.258 -0.248 RESID 62 (I): -0.308 0.149 0.897 0.970 -1.295 0.268 RESID 63 (P): ----- -0.717 ----- ----- 0.632 ----- RESID 64 (N): -2.776 -0.598 -0.349 0.855 0.222 -3.243 RESID 65 (K): 0.685 0.245 1.161 1.540 0.532 0.022 RESID 66 (T): -2.478 0.033 1.046 1.044 1.186 0.773 RESID 67 (V): 0.260 -0.076 2.008 1.325 0.800 -0.017 RESID 68 (C): -4.512 0.140 1.163 0.379 0.751 0.185 RESID 69 (W): -4.718 0.553 2.818 -1.097 3.728 0.298 RESID 70 (Q): 1.915 0.407 1.590 0.629 0.300 0.926 RESID 71 (H): 0.937 -0.571 1.295 3.239 0.076 0.457 RESID 72 (A): 4.532 0.083 1.658 -0.948 -0.864 -0.173 RESID 73 (G): -0.701 ----- 1.972 -0.195 ----- -0.076 RESID 74 (N): -1.579 0.419 0.424 -0.344 0.835 -0.389 RESID 75 (M): -1.950 0.521 2.284 -1.831 2.934 1.063 RESID 76 (P): ----- 0.740 2.051 -0.071 1.030 ----- RESID 77 (E): 2.119 -0.096 2.333 0.365 -0.261 0.379 RESID 78 (S): -1.969 0.004 -0.908 -0.511 0.736 0.070 RESID 79 (W): -5.366 -0.324 0.518 -2.380 -2.291 -0.221 RESID 80 (M): 6.067 -0.026 0.394 0.131 -1.379 -0.324 RESID 81 (G): 4.022 ----- 2.815 1.039 ----- 1.025 RESID 82 (T): -1.719 0.184 2.108 1.613 0.504 0.563 RESID 83 (E): -3.527 0.049 0.614 -0.202 -0.732 -0.271 RESID 84 (I): 1.209 0.056 1.623 -0.442 -0.410 0.081 RESID 85 (S): 0.340 0.165 0.340 0.002 1.044 -0.284 RESID 86 (F): -3.691 -0.302 1.324 -0.303 0.864 0.067 RESID 87 (Q): -4.134 0.175 1.935 -0.101 -0.214 -0.234 RESID 88 (L): -2.173 0.225 1.350 0.416 -1.360 0.481 RESID 89 (E): -1.034 0.079 0.543 1.052 -0.358 -0.314 RESID 90 (T): 1.056 0.768 1.513 -0.582 0.428 0.510 RESID 91 (V): -0.747 0.362 0.992 1.237 -0.348 0.520 RESID 92 (E): ----- ----- 0.913 ----- ----- ----- RESID 93 (N): 0.914 ----- -0.522 ----- ----- 0.094 RESID 94 (Q): -2.538 0.070 -0.149 0.078 -2.840 -0.131 RESID 95 (T): 0.597 -0.036 2.142 -0.079 -0.818 0.266 RESID 96 (F): -0.359 -0.124 1.890 3.566 -0.378 0.182 RESID 97 (V): -1.448 -0.177 0.606 -0.047 -0.819 0.320 RESID 98 (R): -0.403 -0.537 1.489 -0.187 -1.927 -0.043 RESID 99 (F): 2.846 -0.262 0.954 -0.319 0.484 -0.633 RESID 100 (T): -1.331 0.103 1.065 -0.773 0.770 -0.066 RESID 101 (H): -0.382 -0.224 2.115 -0.350 0.707 -0.135 RESID 102 (S): -1.870 -0.036 1.565 0.583 0.494 0.617 RESID 103 (N): -4.504 -0.021 2.754 0.007 -0.076 -0.456 RESID 104 (W): 0.536 -0.463 2.087 1.445 -2.131 0.069 RESID 105 (H): -2.753 0.179 2.667 0.466 0.342 -0.223 RESID 106 (E): -1.788 0.029 0.467 -0.962 0.550 -0.195 RESID 107 (T): 4.695 0.076 0.986 1.285 0.470 0.256 RESID 108 (T): -1.478 0.250 0.975 -0.650 2.521 -1.186 RESID 109 (D): ----- ----- 1.433 0.692 -0.262 ----- RESID 110 (F): -1.362 0.601 2.086 0.367 -0.255 0.851 RESID 111 (M): 3.785 0.344 1.741 2.158 0.590 0.551 RESID 112 (A): 0.832 0.065 -0.184 0.111 0.356 0.371 RESID 113 (H): -1.199 0.266 0.685 1.537 0.202 0.710 RESID 114 (C): -2.549 -0.032 0.749 -0.130 0.199 0.476 RESID 115 (N): 1.949 0.261 1.987 1.696 0.812 1.050 RESID 116 (T): 2.267 0.419 1.244 0.182 -0.330 1.007 RESID 117 (K): -0.346 0.865 1.876 -2.134 -1.410 1.355 RESID 118 (W): -1.638 0.721 2.197 -0.143 1.478 0.920 RESID 119 (A): -4.986 0.089 0.579 0.772 0.823 -0.338 RESID 120 (V): -6.641 ----- ----- ----- ----- -0.315 RESID 121 (F): ----- 1.083 0.846 2.025 0.504 ----- RESID 122 (L): 2.122 0.186 1.446 -0.277 -2.007 0.648 RESID 123 (L): 1.055 0.227 0.712 -0.432 -0.984 -0.024 RESID 124 (S): -1.440 0.457 1.447 -0.528 -0.579 -0.389 RESID 125 (L): -2.140 0.361 0.293 0.957 -1.555 0.366 RESID 126 (K): -0.586 0.649 0.588 0.297 0.850 0.031 RESID 127 (D): -0.017 0.075 2.264 0.574 -0.543 0.673 RESID 128 (A): 0.724 -0.630 1.379 0.313 -1.567 1.208 RESID 129 (L): -2.389 0.150 0.681 -1.948 -0.528 0.112 RESID 130 (E): 0.653 0.133 1.425 0.290 0.393 0.624 RESID 131 (I): -3.810 0.428 1.091 -0.565 -0.335 0.546 RESID 132 (G): 1.151 ----- 0.184 0.990 ----- -1.057 RESID 133 (K): 1.091 0.457 -2.067 -1.434 1.178 -0.767 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 124 Average Difference: 0.805 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 136 Average Difference: -0.084 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.605 ppm Count: 128 Average Difference: -1.102 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 126 Average Difference: -0.120 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 117 Average Difference: 0.064 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 124 Average Difference: -0.083 +/- 0.670 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.580 -4.789 RESID 2 (V): HA 4.446 4.446 4.507 -0.061 RESID 2 (V): C 174.276 174.276 174.288 -0.012 RESID 2 (V): CA 60.702 60.702 61.844 -1.142 RESID 2 (V): CB 35.163 35.163 33.215 1.948 RESID 2 (V): H 8.851 8.851 8.686 0.165 RESID 3 (N): N 117.814 117.814 122.347 -4.533 RESID 3 (N): HA 5.451 5.451 5.549 -0.098 RESID 3 (N): C 175.197 175.197 174.261 0.936 RESID 3 (N): CA 51.458 51.458 52.156 -0.698 RESID 3 (N): CB 41.180 41.180 42.024 -0.844 RESID 3 (N): H 8.262 8.262 8.563 -0.301 RESID 4 (I): N 121.231 121.231 120.155 1.076 RESID 4 (I): HA 3.962 3.962 4.494 -0.532 RESID 4 (I): C 175.278 175.278 174.139 1.139 RESID 4 (I): CA 61.011 61.011 61.027 -0.016 RESID 4 (I): CB 40.337 40.337 41.349 -1.012 RESID 4 (I): H 8.533 8.533 9.136 -0.603 RESID 5 (N): N 125.228 125.228 127.003 -1.775 RESID 5 (N): HA 5.566 5.566 5.416 0.150 RESID 5 (N): C 174.061 174.061 174.193 -0.132 RESID 5 (N): CA 52.660 52.660 52.696 -0.035 RESID 5 (N): CB 41.661 41.661 39.875 1.786 RESID 5 (N): H 8.109 8.109 8.873 -0.764 RESID 6 (H): N 120.724 120.724 123.156 -2.432 RESID 6 (H): HA 5.285 5.285 5.173 0.112 RESID 6 (H): C 177.102 177.102 172.855 4.247 RESID 6 (H): CA 55.626 55.626 55.031 0.595 RESID 6 (H): CB 38.564 38.564 32.863 5.701 RESID 6 (H): H 9.450 9.450 8.774 0.676 RESID 7 (R): N 124.674 124.674 119.730 4.944 RESID 7 (R): HA 4.839 4.839 5.542 -0.703 RESID 7 (R): C 174.633 174.633 174.645 -0.012 RESID 7 (R): CA 56.600 56.600 55.252 1.348 RESID 7 (R): CB 33.582 33.582 33.968 -0.385 RESID 7 (R): H 8.973 8.973 8.521 0.452 RESID 8 (I): N 120.886 120.886 122.218 -1.332 RESID 8 (I): H 8.405 8.405 8.885 -0.480 RESID 10 (I): N 120.117 120.117 123.731 -3.614 RESID 10 (I): HA 3.683 3.683 4.481 -0.798 RESID 10 (I): C 177.081 177.081 175.269 1.812 RESID 10 (I): CA 59.803 59.803 60.175 -0.372 RESID 10 (I): CB 40.775 40.775 41.975 -1.200 RESID 10 (I): H 8.604 8.604 9.158 -0.554 RESID 11 (K): N 133.535 133.535 127.841 5.694 RESID 11 (K): HA 4.491 4.491 4.239 0.252 RESID 11 (K): C 174.943 174.943 174.956 -0.013 RESID 11 (K): CA 55.104 55.104 56.576 -1.472 RESID 11 (K): CB 29.081 29.081 30.636 -1.555 RESID 11 (K): H 10.550 10.550 8.868 1.682 RESID 12 (A): N 123.135 123.135 122.770 0.365 RESID 12 (A): HA 4.521 4.521 4.625 -0.104 RESID 12 (A): C 176.178 176.178 175.022 1.156 RESID 12 (A): CA 50.764 50.764 51.597 -0.833 RESID 12 (A): CB 22.027 22.027 22.023 0.004 RESID 12 (A): H 7.933 7.933 8.162 -0.229 RESID 13 (S): N 116.710 116.710 114.367 2.343 RESID 13 (S): HA 4.588 4.588 4.794 -0.206 RESID 13 (S): C 174.197 174.197 174.436 -0.239 RESID 13 (S): CA 56.147 56.147 55.967 0.180 RESID 13 (S): CB 62.656 62.656 63.327 -0.671 RESID 13 (S): H 8.492 8.492 8.480 0.012 RESID 14 (P): HA 4.052 4.052 4.313 -0.261 RESID 14 (P): C 178.833 178.833 178.396 0.437 RESID 14 (P): CA 65.547 65.547 65.011 0.536 RESID 14 (P): CB 31.309 31.309 31.889 -0.580 RESID 15 (E): N 116.821 116.821 119.970 -3.149 RESID 15 (E): HA 4.268 4.268 4.456 -0.188 RESID 15 (E): C 180.574 180.574 178.942 1.632 RESID 15 (E): CA 59.665 59.665 59.555 0.110 RESID 15 (E): CB 28.604 28.604 29.026 -0.422 RESID 15 (E): H 8.821 8.821 8.540 0.281 RESID 16 (K): N 120.446 120.446 120.018 0.428 RESID 16 (K): HA 4.031 4.031 4.140 -0.109 RESID 16 (K): C 181.277 181.277 179.286 1.991 RESID 16 (K): CA 58.732 58.732 59.547 -0.815 RESID 16 (K): CB 31.917 31.917 32.621 -0.704 RESID 16 (K): H 7.634 7.634 7.999 -0.365 RESID 17 (I): N 120.100 120.100 119.790 0.310 RESID 17 (I): HA 3.430 3.430 3.679 -0.249 RESID 17 (I): C 177.873 177.873 177.766 0.107 RESID 17 (I): CA 65.049 65.049 64.917 0.132 RESID 17 (I): CB 37.569 37.569 38.044 -0.475 RESID 17 (I): H 7.797 7.797 7.897 -0.100 RESID 18 (Y): N 119.139 119.139 119.877 -0.738 RESID 18 (Y): HA 3.763 3.763 3.979 -0.216 RESID 18 (Y): C 181.847 181.847 178.454 3.393 RESID 18 (Y): CA 62.676 62.676 61.997 0.679 RESID 18 (Y): CB 39.206 39.206 38.438 0.768 RESID 18 (Y): H 9.072 9.072 7.985 1.087 RESID 19 (Q): N 120.579 120.579 118.862 1.717 RESID 19 (Q): HA 3.875 3.875 3.920 -0.045 RESID 19 (Q): C 178.871 178.871 178.078 0.793 RESID 19 (Q): CA 59.607 59.607 58.570 1.037 RESID 19 (Q): CB 28.182 28.182 28.929 -0.747 RESID 19 (Q): H 8.330 8.330 8.323 0.007 RESID 20 (A): N 121.903 121.903 120.404 1.499 RESID 20 (A): HA 4.126 4.126 4.229 -0.103 RESID 20 (A): C 177.058 177.058 178.344 -1.286 RESID 20 (A): CA 54.070 54.070 54.828 -0.758 RESID 20 (A): CB 17.938 17.938 18.779 -0.841 RESID 20 (A): H 7.451 7.451 7.858 -0.407 RESID 21 (L): N 112.471 112.471 113.474 -1.003 RESID 21 (L): HA 3.821 3.821 4.415 -0.594 RESID 21 (L): C 178.910 178.910 177.280 1.630 RESID 21 (L): CA 54.502 54.502 55.582 -1.080 RESID 21 (L): CB 44.211 44.211 42.265 1.946 RESID 21 (L): H 7.061 7.061 7.455 -0.394 RESID 22 (T): N 100.722 100.722 106.368 -5.646 RESID 22 (T): HA 4.558 4.558 4.415 0.143 RESID 22 (T): C 175.792 175.792 174.775 1.017 RESID 22 (T): CA 61.081 61.081 61.272 -0.191 RESID 22 (T): CB 71.747 71.747 70.092 1.655 RESID 22 (T): H 7.069 7.069 7.368 -0.299 RESID 23 (T): N 109.777 109.777 118.931 -9.154 RESID 23 (T): HA 4.893 4.893 4.534 0.359 RESID 23 (T): C 174.449 174.449 173.823 0.626 RESID 23 (T): CA 58.343 58.343 61.073 -2.730 RESID 23 (T): CB 72.836 72.836 71.673 1.163 RESID 23 (T): H 7.308 7.308 7.737 -0.429 RESID 24 (D): N 126.109 126.109 126.404 -0.295 RESID 24 (D): HA 4.236 4.236 4.166 0.070 RESID 24 (D): C 179.062 179.062 177.568 1.494 RESID 24 (D): CA 58.272 58.272 58.128 0.144 RESID 24 (D): CB 39.782 39.782 40.191 -0.409 RESID 24 (D): H 9.248 9.248 8.913 0.335 RESID 25 (D): N 114.688 114.688 116.754 -2.066 RESID 25 (D): HA 4.270 4.270 4.433 -0.163 RESID 25 (D): C 179.453 179.453 178.504 0.949 RESID 25 (D): CA 57.105 57.105 56.943 0.162 RESID 25 (D): CB 40.404 40.404 39.998 0.406 RESID 25 (D): H 8.640 8.640 8.655 -0.015 RESID 26 (G): N 108.020 108.020 107.526 0.494 RESID 26 (G): C 176.629 176.629 176.306 0.323 RESID 26 (G): CA 47.412 47.412 46.432 0.980 RESID 26 (G): H 7.756 7.756 7.427 0.329 RESID 27 (L): N 124.486 124.486 122.916 1.570 RESID 27 (L): HA 4.548 4.548 3.733 0.815 RESID 27 (L): C 180.999 180.999 178.938 2.061 RESID 27 (L): CA 58.155 58.155 57.272 0.883 RESID 27 (L): CB 44.308 44.308 41.668 2.640 RESID 27 (L): H 8.401 8.401 8.190 0.211 RESID 28 (K): N 118.482 118.482 116.950 1.532 RESID 28 (K): HA 4.265 4.265 4.227 0.038 RESID 28 (K): C 179.269 179.269 177.995 1.274 RESID 28 (K): CA 56.947 56.947 58.620 -1.673 RESID 28 (K): CB 33.645 33.645 32.171 1.474 RESID 28 (K): H 7.864 7.864 7.846 0.018 RESID 29 (K): N 113.309 113.309 116.425 -3.116 RESID 29 (K): HA 4.195 4.195 4.219 -0.024 RESID 29 (K): C 178.869 178.869 177.311 1.558 RESID 29 (K): CA 57.826 57.826 58.828 -1.002 RESID 29 (K): CB 32.849 32.849 33.161 -0.312 RESID 29 (K): H 7.666 7.666 7.639 0.027 RESID 30 (W): N 108.469 108.469 114.623 -6.154 RESID 30 (W): HA 5.260 5.260 4.908 0.352 RESID 30 (W): C 176.975 176.975 175.276 1.699 RESID 30 (W): CA 55.592 55.592 55.885 -0.293 RESID 30 (W): CB 31.448 31.448 28.993 2.455 RESID 30 (W): H 7.427 7.427 7.791 -0.364 RESID 31 (W): N 124.489 124.489 121.940 2.549 RESID 31 (W): HA 5.231 5.231 4.412 0.819 RESID 31 (W): C 175.907 175.907 175.953 -0.046 RESID 31 (W): CA 56.687 56.687 57.782 -1.095 RESID 31 (W): CB 28.988 28.988 30.608 -1.620 RESID 31 (W): H 7.525 7.525 7.784 -0.259 RESID 32 (T): N 107.670 107.670 109.160 -1.490 RESID 32 (T): HA 5.064 5.064 4.625 0.439 RESID 32 (T): C 171.071 171.071 174.138 -3.067 RESID 32 (T): CA 57.486 57.486 60.065 -2.579 RESID 32 (T): CB 67.302 67.302 71.853 -4.551 RESID 32 (T): H 6.582 6.582 7.864 -1.282 RESID 33 (N): N 118.705 118.705 116.353 2.352 RESID 33 (N): HA 4.715 4.715 4.852 -0.137 RESID 33 (N): C 176.424 176.424 174.155 2.269 RESID 33 (N): CA 54.187 54.187 53.352 0.835 RESID 33 (N): CB 37.878 37.878 38.694 -0.816 RESID 33 (N): H 8.281 8.281 8.671 -0.390 RESID 34 (D): N 121.174 121.174 120.666 0.508 RESID 34 (D): HA 4.730 4.730 4.746 -0.016 RESID 34 (D): C 174.163 174.163 173.701 0.462 RESID 34 (D): CA 52.699 52.699 54.011 -1.312 RESID 34 (D): CB 40.440 40.440 41.439 -0.999 RESID 34 (D): H 6.751 6.751 7.699 -0.948 RESID 35 (I): N 120.932 120.932 122.085 -1.153 RESID 35 (I): HA 4.563 4.563 4.674 -0.111 RESID 35 (I): C 175.512 175.512 174.752 0.760 RESID 35 (I): CA 60.429 60.429 59.639 0.790 RESID 35 (I): CB 42.109 42.109 41.040 1.069 RESID 35 (I): H 6.805 6.805 8.023 -1.218 RESID 36 (S): N 117.993 117.993 121.025 -3.032 RESID 36 (S): HA 4.600 4.600 4.834 -0.234 RESID 36 (S): C 174.509 174.509 173.447 1.062 RESID 36 (S): CA 56.936 56.936 56.526 0.410 RESID 36 (S): CB 65.556 65.556 64.597 0.959 RESID 36 (S): H 7.508 7.508 8.375 -0.867 RESID 37 (G): N 112.153 112.153 114.232 -2.079 RESID 37 (G): C 175.786 175.786 172.389 3.397 RESID 37 (G): CA 44.868 44.868 45.484 -0.616 RESID 37 (G): H 8.914 8.914 8.926 -0.012 RESID 38 (A): N 125.303 125.303 123.013 2.290 RESID 38 (A): HA 3.649 3.649 3.941 -0.292 RESID 38 (A): C 179.569 179.569 176.275 3.294 RESID 38 (A): CA 54.299 54.299 52.471 1.828 RESID 38 (A): CB 17.266 17.266 17.195 0.071 RESID 38 (A): H 10.037 10.037 8.260 1.777 RESID 39 (G): N 110.076 110.076 106.789 3.287 RESID 39 (G): C 175.023 175.023 174.424 0.599 RESID 39 (G): CA 45.930 45.930 43.843 2.087 RESID 39 (G): H 6.982 6.982 7.772 -0.790 RESID 40 (V): N 114.196 114.196 117.552 -3.356 RESID 40 (V): HA 4.284 4.284 4.277 0.007 RESID 40 (V): C 177.795 177.795 176.378 1.417 RESID 40 (V): CA 61.133 61.133 61.633 -0.500 RESID 40 (V): CB 32.878 32.878 33.121 -0.243 RESID 40 (V): H 7.857 7.857 7.834 0.023 RESID 41 (V): N 120.950 120.950 121.516 -0.566 RESID 41 (V): HA 3.568 3.568 3.445 0.123 RESID 41 (V): C 177.788 177.788 176.750 1.038 RESID 41 (V): CA 66.196 66.196 64.709 1.487 RESID 41 (V): CB 31.188 31.188 31.244 -0.056 RESID 41 (V): H 8.469 8.469 8.457 0.012 RESID 42 (G): N 116.155 116.155 115.555 0.600 RESID 42 (G): C 176.032 176.032 174.120 1.912 RESID 42 (G): CA 44.392 44.392 44.633 -0.241 RESID 42 (G): H 9.266 9.266 8.864 0.402 RESID 43 (S): N 118.352 118.352 117.370 0.982 RESID 43 (S): HA 4.385 4.385 4.426 -0.041 RESID 43 (S): C 173.302 173.302 173.920 -0.618 RESID 43 (S): CA 59.910 59.910 58.480 1.430 RESID 43 (S): CB 63.931 63.931 64.424 -0.493 RESID 43 (S): H 8.408 8.408 8.227 0.181 RESID 44 (T): N 118.418 118.418 121.578 -3.160 RESID 44 (T): HA 4.815 4.815 4.631 0.184 RESID 44 (T): C 173.450 173.450 173.838 -0.388 RESID 44 (T): CA 62.444 62.444 61.355 1.089 RESID 44 (T): CB 69.663 69.663 70.647 -0.984 RESID 44 (T): H 8.386 8.386 8.108 0.278 RESID 45 (I): N 127.861 127.861 127.707 0.154 RESID 45 (I): HA 3.838 3.838 4.152 -0.314 RESID 45 (I): C 176.164 176.164 174.248 1.916 RESID 45 (I): CA 60.423 60.423 60.452 -0.029 RESID 45 (I): CB 37.533 37.533 38.613 -1.080 RESID 45 (I): H 9.423 9.423 8.823 0.600 RESID 46 (K): N 125.403 125.403 127.617 -2.214 RESID 46 (K): HA 4.523 4.523 5.090 -0.567 RESID 46 (K): C 176.574 176.574 175.033 1.541 RESID 46 (K): CA 55.626 55.626 54.327 1.300 RESID 46 (K): CB 31.949 31.949 35.392 -3.443 RESID 46 (K): H 8.388 8.388 8.465 -0.077 RESID 47 (F): N 124.081 124.081 124.475 -0.394 RESID 47 (F): HA 4.401 4.401 4.663 -0.262 RESID 47 (F): C 177.107 177.107 175.035 2.072 RESID 47 (F): CA 57.154 57.154 57.000 0.154 RESID 47 (F): CB 39.637 39.637 42.029 -2.393 RESID 47 (F): H 8.026 8.026 8.597 -0.571 RESID 48 (R): N 121.376 121.376 121.121 0.255 RESID 48 (R): HA 4.560 4.560 4.353 0.207 RESID 48 (R): C 175.042 175.042 175.231 -0.189 RESID 48 (R): CA 52.582 52.582 56.932 -4.350 RESID 48 (R): CB 32.558 32.558 31.077 1.481 RESID 48 (R): H 8.521 8.521 8.417 0.104 RESID 49 (F): N 121.884 121.884 124.840 -2.956 RESID 49 (F): HA 3.799 3.799 4.758 -0.959 RESID 49 (F): C 175.580 175.580 174.327 1.253 RESID 49 (F): CA 55.306 55.306 56.863 -1.557 RESID 49 (F): CB 37.110 37.110 41.792 -4.682 RESID 49 (F): H 8.649 8.649 8.344 0.305 RESID 50 (N): N 121.994 121.994 121.559 0.435 RESID 50 (N): HA 4.412 4.412 4.441 -0.029 RESID 50 (N): C 177.277 177.277 175.564 1.713 RESID 50 (N): CA 54.317 54.317 54.676 -0.359 RESID 50 (N): CB 37.124 37.124 38.205 -1.081 RESID 50 (N): H 9.296 9.296 7.776 1.520 RESID 51 (G): N 103.211 103.211 108.064 -4.853 RESID 51 (G): C 175.077 175.077 174.818 0.259 RESID 51 (G): CA 45.628 45.628 45.125 0.503 RESID 51 (G): H 8.532 8.532 7.682 0.850 RESID 52 (G): N 106.323 106.323 109.383 -3.060 RESID 52 (G): C 173.770 173.770 174.820 -1.050 RESID 52 (G): CA 43.487 43.487 44.559 -1.072 RESID 52 (G): H 7.215 7.215 8.350 -1.135 RESID 53 (G): N 109.867 109.867 109.734 0.133 RESID 53 (G): C 169.984 169.984 173.497 -3.513 RESID 53 (G): CA 45.504 45.504 43.466 2.038 RESID 53 (G): H 8.412 8.412 8.544 -0.132 RESID 54 (P): HA 5.363 5.363 4.225 1.138 RESID 54 (P): C 175.960 175.960 175.347 0.613 RESID 54 (P): CA 62.635 62.635 62.376 0.259 RESID 54 (P): CB 33.340 33.340 32.764 0.576 RESID 55 (D): N 118.374 118.374 121.036 -2.662 RESID 55 (D): HA 5.778 5.778 5.438 0.340 RESID 55 (D): C 176.144 176.144 174.331 1.813 RESID 55 (D): CA 51.576 51.576 53.037 -1.461 RESID 55 (D): CB 41.471 41.471 44.575 -3.103 RESID 55 (D): H 6.732 6.732 8.001 -1.269 RESID 56 (F): N 116.916 116.916 120.814 -3.898 RESID 56 (F): HA 5.083 5.083 4.986 0.097 RESID 56 (F): C 175.088 175.088 174.833 0.255 RESID 56 (F): CA 57.362 57.362 56.412 0.950 RESID 56 (F): CB 43.296 43.296 41.796 1.500 RESID 56 (F): H 9.140 9.140 9.022 0.118 RESID 57 (K): N 123.219 123.219 124.830 -1.611 RESID 57 (K): HA 5.238 5.238 4.608 0.630 RESID 57 (K): C 177.979 177.979 175.752 2.227 RESID 57 (K): CA 54.310 54.310 55.565 -1.255 RESID 57 (K): CB 33.930 33.930 34.350 -0.420 RESID 57 (K): H 9.574 9.574 9.014 0.560 RESID 58 (V): N 127.037 127.037 128.345 -1.308 RESID 58 (V): HA 4.667 4.667 4.599 0.068 RESID 58 (V): C 178.738 178.738 176.484 2.254 RESID 58 (V): CA 63.756 63.756 62.939 0.817 RESID 58 (V): CB 31.733 31.733 31.653 0.080 RESID 58 (V): H 9.196 9.196 8.832 0.364 RESID 59 (T): N 120.775 120.775 120.283 0.492 RESID 59 (T): HA 4.716 4.716 4.453 0.263 RESID 59 (T): C 177.001 177.001 174.628 2.373 RESID 59 (T): CA 62.615 62.615 62.117 0.498 RESID 59 (T): CB 69.528 69.528 69.749 -0.221 RESID 59 (T): H 9.470 9.470 9.246 0.224 RESID 60 (K): N 123.315 123.315 121.394 1.921 RESID 60 (K): HA 4.432 4.432 4.539 -0.107 RESID 60 (K): C 174.225 174.225 173.976 0.249 RESID 60 (K): CA 57.919 57.919 56.642 1.277 RESID 60 (K): CB 35.331 35.331 36.042 -0.711 RESID 60 (K): H 7.819 7.819 7.633 0.186 RESID 61 (L): N 125.573 125.573 126.725 -1.152 RESID 61 (L): HA 5.215 5.215 5.168 0.047 RESID 61 (L): C 177.508 177.508 175.876 1.632 RESID 61 (L): CA 54.354 54.354 53.644 0.710 RESID 61 (L): CB 44.769 44.769 44.584 0.185 RESID 61 (L): H 8.354 8.354 8.596 -0.242 RESID 62 (I): N 124.326 124.326 124.631 -0.305 RESID 62 (I): HA 4.771 4.771 4.614 0.157 RESID 62 (I): C 175.200 175.200 174.192 1.008 RESID 62 (I): CA 57.956 57.956 56.948 1.008 RESID 62 (I): CB 38.287 38.287 39.651 -1.364 RESID 62 (I): H 9.340 9.340 9.009 0.331 RESID 63 (P): HA 3.288 3.288 3.894 -0.606 RESID 63 (P): CB 31.868 31.868 31.249 0.619 RESID 64 (N): N 113.559 113.559 115.871 -2.312 RESID 64 (N): HA 3.455 3.455 3.895 -0.440 RESID 64 (N): C 174.053 174.053 174.291 -0.238 RESID 64 (N): CA 55.372 55.372 54.350 1.022 RESID 64 (N): CB 36.870 36.870 36.583 0.287 RESID 64 (N): H 4.547 4.547 7.016 -2.469 RESID 65 (K): N 116.786 116.786 116.036 0.750 RESID 65 (K): HA 4.813 4.813 4.532 0.281 RESID 65 (K): C 176.349 176.349 175.100 1.249 RESID 65 (K): CA 59.028 59.028 57.479 1.549 RESID 65 (K): CB 36.436 36.436 35.828 0.609 RESID 65 (K): H 8.222 8.222 8.072 0.150 RESID 66 (T): N 114.184 114.184 116.707 -2.523 RESID 66 (T): HA 5.462 5.462 5.427 0.035 RESID 66 (T): C 173.770 173.770 172.846 0.924 RESID 66 (T): CA 62.725 62.725 61.632 1.093 RESID 66 (T): CB 73.439 73.439 72.169 1.270 RESID 66 (T): H 8.667 8.667 7.894 0.773 RESID 67 (V): N 127.075 127.075 127.061 0.014 RESID 67 (V): HA 4.706 4.706 4.798 -0.092 RESID 67 (V): C 176.093 176.093 174.504 1.589 RESID 67 (V): CA 61.958 61.958 60.634 1.324 RESID 67 (V): CB 36.177 36.177 35.393 0.784 RESID 67 (V): H 8.777 8.777 8.747 0.030 RESID 68 (C): N 122.749 122.749 126.045 -3.296 RESID 68 (C): HA 5.483 5.483 5.335 0.148 RESID 68 (C): C 174.607 174.607 174.509 0.098 RESID 68 (C): CA 57.137 57.137 57.399 -0.262 RESID 68 (C): CB 30.674 30.674 28.880 1.794 RESID 68 (C): H 8.987 8.987 8.799 0.188 RESID 69 (W): N 123.217 123.217 124.456 -1.239 RESID 69 (W): HA 6.312 6.312 5.711 0.601 RESID 69 (W): C 178.064 178.064 175.592 2.472 RESID 69 (W): CA 52.798 52.798 54.127 -1.329 RESID 69 (W): CB 36.140 36.140 32.309 3.831 RESID 69 (W): H 9.612 9.612 9.434 0.178 RESID 70 (Q): N 122.556 122.556 121.065 1.491 RESID 70 (Q): HA 5.284 5.284 5.014 0.270 RESID 70 (Q): C 176.295 176.295 174.857 1.438 RESID 70 (Q): CA 54.886 54.886 54.272 0.615 RESID 70 (Q): CB 33.277 33.277 32.853 0.424 RESID 70 (Q): H 10.132 10.132 9.195 0.937 RESID 71 (H): N 128.443 128.443 127.624 0.819 RESID 71 (H): HA 3.986 3.986 4.465 -0.479 RESID 71 (H): C 175.251 175.251 173.912 1.339 RESID 71 (H): CA 60.992 60.992 57.985 3.007 RESID 71 (H): CB 31.226 31.226 31.190 0.036 RESID 71 (H): H 8.947 8.947 8.757 0.190 RESID 72 (A): N 131.788 131.788 126.812 4.976 RESID 72 (A): HA 4.707 4.707 4.587 0.120 RESID 72 (A): C 176.274 176.274 174.534 1.740 RESID 72 (A): CA 50.501 50.501 51.479 -0.978 RESID 72 (A): CB 21.372 21.372 22.234 -0.862 RESID 72 (A): H 7.954 7.954 7.899 0.055 RESID 73 (G): N 107.065 107.065 108.010 -0.945 RESID 73 (G): C 175.476 175.476 172.919 2.557 RESID 73 (G): CA 44.907 44.907 45.310 -0.403 RESID 73 (G): H 8.037 8.037 7.953 0.084 RESID 74 (N): N 117.053 117.053 118.693 -1.640 RESID 74 (N): HA 5.258 5.258 4.829 0.429 RESID 74 (N): C 175.858 175.858 175.418 0.440 RESID 74 (N): CA 52.628 52.628 53.074 -0.446 RESID 74 (N): CB 39.618 39.618 39.043 0.575 RESID 74 (N): H 8.214 8.214 8.633 -0.419 RESID 75 (M): N 118.795 118.795 120.761 -1.966 RESID 75 (M): HA 4.972 4.972 4.461 0.511 RESID 75 (M): C 176.426 176.426 174.191 2.235 RESID 75 (M): CA 52.203 52.203 54.203 -2.000 RESID 75 (M): CB 35.318 35.318 32.411 2.907 RESID 75 (M): H 8.685 8.685 7.642 1.043 RESID 76 (P): HA 4.918 4.918 4.192 0.726 RESID 76 (P): C 179.193 179.193 177.157 2.036 RESID 76 (P): CA 62.896 62.896 62.953 -0.057 RESID 76 (P): CB 32.869 32.869 31.878 0.991 RESID 77 (E): N 124.888 124.888 122.565 2.323 RESID 77 (E): HA 3.802 3.802 3.901 -0.099 RESID 77 (E): C 181.035 181.035 178.714 2.321 RESID 77 (E): CA 60.350 60.350 59.917 0.433 RESID 77 (E): CB 29.167 29.167 29.404 -0.237 RESID 77 (E): H 9.141 9.141 8.757 0.384 RESID 78 (S): N 111.049 111.049 112.937 -1.888 RESID 78 (S): HA 4.335 4.335 4.291 0.044 RESID 78 (S): C 174.864 174.864 175.406 -0.542 RESID 78 (S): CA 60.184 60.184 60.604 -0.420 RESID 78 (S): CB 63.543 63.543 62.786 0.757 RESID 78 (S): H 8.349 8.349 8.213 0.136 RESID 79 (W): N 115.554 115.554 120.325 -4.771 RESID 79 (W): HA 4.315 4.315 4.715 -0.400 RESID 79 (W): C 178.135 178.135 177.909 0.226 RESID 79 (W): CA 54.664 54.664 56.501 -1.837 RESID 79 (W): CB 26.956 26.956 29.611 -2.655 RESID 79 (W): H 7.492 7.492 7.569 -0.077 RESID 80 (M): N 123.060 123.060 119.549 3.511 RESID 80 (M): HA 4.677 4.677 4.822 -0.145 RESID 80 (M): C 179.026 179.026 179.047 -0.021 RESID 80 (M): CA 58.410 58.410 59.032 -0.623 RESID 80 (M): CB 32.136 32.136 33.295 -1.159 RESID 80 (M): H 7.570 7.570 8.198 -0.628 RESID 81 (G): N 112.489 112.489 107.935 4.554 RESID 81 (G): C 176.316 176.316 173.802 2.514 RESID 81 (G): CA 45.856 45.856 44.718 1.138 RESID 81 (G): H 9.025 9.025 8.033 0.992 RESID 82 (T): N 110.515 110.515 111.800 -1.285 RESID 82 (T): HA 4.925 4.925 4.523 0.402 RESID 82 (T): C 175.233 175.233 173.099 2.134 RESID 82 (T): CA 61.666 61.666 59.963 1.703 RESID 82 (T): CB 72.105 72.105 71.506 0.599 RESID 82 (T): H 8.201 8.201 7.767 0.434 RESID 83 (E): N 117.578 117.578 120.779 -3.201 RESID 83 (E): HA 5.304 5.304 5.234 0.070 RESID 83 (E): C 175.305 175.305 174.643 0.662 RESID 83 (E): CA 54.829 54.829 54.992 -0.163 RESID 83 (E): CB 33.779 33.779 34.261 -0.482 RESID 83 (E): H 8.098 8.098 8.451 -0.353 RESID 84 (I): N 122.729 122.729 120.876 1.853 RESID 84 (I): HA 4.844 4.844 4.658 0.186 RESID 84 (I): C 175.731 175.731 174.155 1.576 RESID 84 (I): CA 59.132 59.132 59.695 -0.563 RESID 84 (I): CB 41.465 41.465 41.622 -0.157 RESID 84 (I): H 9.191 9.191 8.985 0.206 RESID 85 (S): N 119.684 119.684 119.953 -0.269 RESID 85 (S): HA 5.269 5.269 4.916 0.353 RESID 85 (S): C 173.140 173.140 172.979 0.161 RESID 85 (S): CA 55.616 55.616 55.748 -0.132 RESID 85 (S): CB 66.396 66.396 64.924 1.472 RESID 85 (S): H 8.264 8.264 8.446 -0.182 RESID 86 (F): N 120.734 120.734 125.277 -4.543 RESID 86 (F): HA 4.808 4.808 4.990 -0.182 RESID 86 (F): C 175.882 175.882 174.540 1.342 RESID 86 (F): CA 56.145 56.145 56.331 -0.186 RESID 86 (F): CB 41.089 41.089 39.698 1.391 RESID 86 (F): H 9.202 9.202 9.172 0.030 RESID 87 (Q): N 120.452 120.452 124.444 -3.992 RESID 87 (Q): HA 5.421 5.421 5.080 0.341 RESID 87 (Q): C 176.561 176.561 174.711 1.850 RESID 87 (Q): CA 53.950 53.950 54.113 -0.163 RESID 87 (Q): CB 30.701 30.701 30.321 0.380 RESID 87 (Q): H 8.663 8.663 8.753 -0.090 RESID 88 (L): N 126.610 126.610 129.291 -2.681 RESID 88 (L): HA 5.450 5.450 5.139 0.311 RESID 88 (L): C 178.015 178.015 176.783 1.232 RESID 88 (L): CA 54.286 54.286 54.063 0.223 RESID 88 (L): CB 41.965 41.965 43.010 -1.045 RESID 88 (L): H 9.315 9.315 8.820 0.495 RESID 89 (E): N 123.568 123.568 124.768 -1.200 RESID 89 (E): HA 4.792 4.792 4.690 0.102 RESID 89 (E): C 176.006 176.006 175.469 0.537 RESID 89 (E): CA 55.458 55.458 54.466 0.992 RESID 89 (E): CB 32.625 32.625 32.892 -0.267 RESID 89 (E): H 8.862 8.862 9.111 -0.249 RESID 90 (T): N 124.266 124.266 123.108 1.158 RESID 90 (T): HA 4.828 4.828 4.048 0.780 RESID 90 (T): C 175.572 175.572 174.037 1.535 RESID 90 (T): CA 63.397 63.397 63.836 -0.439 RESID 90 (T): CB 69.628 69.628 69.251 0.377 RESID 90 (T): H 9.120 9.120 8.584 0.536 RESID 91 (V): N 125.506 125.506 126.048 -0.542 RESID 91 (V): HA 4.497 4.497 4.142 0.355 RESID 91 (V): C 176.665 176.665 175.570 1.095 RESID 91 (V): CA 61.191 61.191 59.977 1.214 RESID 91 (V): CB 33.502 33.502 34.041 -0.539 RESID 91 (V): H 8.729 8.729 8.137 0.592 RESID 92 (E): C 177.778 177.778 176.859 0.919 RESID 93 (N): N 115.899 115.899 115.539 0.360 RESID 93 (N): C 174.644 174.644 175.268 -0.624 RESID 93 (N): H 8.372 8.372 8.270 0.102 RESID 94 (Q): N 114.412 114.412 116.615 -2.203 RESID 94 (Q): HA 4.618 4.618 4.523 0.095 RESID 94 (Q): C 173.810 173.810 174.067 -0.257 RESID 94 (Q): CA 54.663 54.663 54.643 0.020 RESID 94 (Q): CB 29.779 29.779 32.592 -2.813 RESID 94 (Q): H 7.505 7.505 7.654 -0.149 RESID 95 (T): N 117.223 117.223 116.600 0.623 RESID 95 (T): HA 4.889 4.889 4.855 0.034 RESID 95 (T): C 175.599 175.599 173.463 2.136 RESID 95 (T): CA 61.633 61.633 61.703 -0.070 RESID 95 (T): CB 70.071 70.071 70.802 -0.731 RESID 95 (T): H 8.975 8.975 8.555 0.420 RESID 96 (F): N 125.360 125.360 125.938 -0.578 RESID 96 (F): HA 4.732 4.732 4.830 -0.098 RESID 96 (F): C 176.859 176.859 175.039 1.820 RESID 96 (F): CA 58.180 58.180 54.516 3.664 RESID 96 (F): CB 40.094 40.094 40.235 -0.141 RESID 96 (F): H 9.499 9.499 9.266 0.233 RESID 97 (V): N 122.027 122.027 124.255 -2.228 RESID 97 (V): HA 4.517 4.517 4.339 0.178 RESID 97 (V): C 175.876 175.876 175.223 0.653 RESID 97 (V): CA 61.363 61.363 61.716 -0.353 RESID 97 (V): CB 32.379 32.379 32.717 -0.338 RESID 97 (V): H 9.394 9.394 9.083 0.311 RESID 98 (R): N 126.680 126.680 127.460 -0.780 RESID 98 (R): HA 4.191 4.191 4.806 -0.615 RESID 98 (R): C 176.185 176.185 174.695 1.490 RESID 98 (R): CA 54.801 54.801 54.872 -0.071 RESID 98 (R): CB 29.500 29.500 31.169 -1.669 RESID 98 (R): H 9.245 9.245 9.102 0.143 RESID 99 (F): N 131.125 131.125 128.401 2.724 RESID 99 (F): HA 4.872 4.872 5.066 -0.194 RESID 99 (F): C 174.793 174.793 173.743 1.050 RESID 99 (F): CA 55.727 55.727 55.623 0.104 RESID 99 (F): CB 42.571 42.571 41.342 1.229 RESID 99 (F): H 8.723 8.723 8.926 -0.203 RESID 100 (T): N 124.512 124.512 126.475 -1.963 RESID 100 (T): HA 5.062 5.062 5.137 -0.075 RESID 100 (T): C 173.105 173.105 172.245 0.860 RESID 100 (T): CA 59.971 59.971 61.003 -1.032 RESID 100 (T): CB 71.127 71.127 70.453 0.674 RESID 100 (T): H 8.020 8.020 8.054 -0.034 RESID 101 (H): N 127.719 127.719 127.323 0.396 RESID 101 (H): HA 5.043 5.043 5.463 -0.420 RESID 101 (H): C 176.440 176.440 173.481 2.959 RESID 101 (H): CA 52.905 52.905 54.624 -1.719 RESID 101 (H): CB 32.335 32.335 33.027 -0.692 RESID 101 (H): H 8.714 8.714 9.225 -0.511 RESID 102 (S): N 121.048 121.048 122.787 -1.739 RESID 102 (S): HA 5.023 5.023 4.924 0.099 RESID 102 (S): C 175.564 175.564 173.737 1.827 RESID 102 (S): CA 57.264 57.264 56.919 0.345 RESID 102 (S): CB 66.564 66.564 65.410 1.154 RESID 102 (S): H 9.804 9.804 7.707 2.097 RESID 103 (N): N 110.931 110.931 114.815 -3.884 RESID 103 (N): HA 4.392 4.392 4.441 -0.049 RESID 103 (N): C 176.631 176.631 174.002 2.629 RESID 103 (N): CA 54.386 54.386 54.377 0.009 RESID 103 (N): CB 36.533 36.533 36.448 0.085 RESID 103 (N): H 8.304 8.304 8.587 -0.283 RESID 104 (W): N 119.944 119.944 119.866 0.078 RESID 104 (W): HA 4.282 4.282 4.857 -0.575 RESID 104 (W): C 179.325 179.325 176.919 2.406 RESID 104 (W): CA 58.316 58.316 57.191 1.125 RESID 104 (W): CB 27.723 27.723 30.098 -2.375 RESID 104 (W): H 8.669 8.669 8.780 -0.111 RESID 105 (H): N 121.315 121.315 124.299 -2.984 RESID 105 (H): HA 4.466 4.466 4.399 0.067 RESID 105 (H): C 176.866 176.866 175.219 1.647 RESID 105 (H): CA 59.426 59.426 58.704 0.722 RESID 105 (H): CB 31.018 31.018 30.983 0.035 RESID 105 (H): H 8.919 8.919 9.185 -0.266 RESID 106 (E): N 112.392 112.392 115.485 -3.093 RESID 106 (E): HA 4.529 4.529 4.551 -0.022 RESID 106 (E): C 175.482 175.482 175.731 -0.249 RESID 106 (E): CA 54.346 54.346 55.520 -1.174 RESID 106 (E): CB 32.316 32.316 31.580 0.736 RESID 106 (E): H 7.800 7.800 8.075 -0.275 RESID 107 (T): N 117.872 117.872 113.777 4.095 RESID 107 (T): HA 4.261 4.261 4.246 0.015 RESID 107 (T): C 175.517 175.517 174.561 0.956 RESID 107 (T): CA 63.456 63.456 61.941 1.515 RESID 107 (T): CB 68.072 68.072 67.686 0.385 RESID 107 (T): H 8.668 8.668 8.444 0.224 RESID 108 (T): N 116.177 116.177 117.457 -1.280 RESID 108 (T): HA 4.720 4.720 4.487 0.233 RESID 108 (T): C 176.376 176.376 175.345 1.031 RESID 108 (T): CA 59.356 59.356 59.990 -0.634 RESID 108 (T): CB 73.275 73.275 70.848 2.427 RESID 108 (T): H 6.802 6.802 7.953 -1.151 RESID 109 (D): C 179.100 179.100 177.544 1.556 RESID 109 (D): CA 57.460 57.460 56.415 1.045 RESID 109 (D): CB 40.168 40.168 40.338 -0.170 RESID 110 (F): N 119.151 119.151 121.207 -2.056 RESID 110 (F): HA 4.551 4.551 3.905 0.646 RESID 110 (F): C 179.054 179.054 176.937 2.117 RESID 110 (F): CA 60.711 60.711 60.816 -0.105 RESID 110 (F): CB 38.427 38.427 38.985 -0.558 RESID 110 (F): H 8.463 8.463 7.459 1.004 RESID 111 (M): N 122.801 122.801 118.680 4.121 RESID 111 (M): HA 3.061 3.061 3.255 -0.194 RESID 111 (M): C 178.661 178.661 177.249 1.412 RESID 111 (M): CA 59.888 59.888 57.639 2.249 RESID 111 (M): CB 31.587 31.587 30.994 0.593 RESID 111 (M): H 8.261 8.261 7.727 0.534 RESID 112 (A): N 121.236 121.236 121.164 0.072 RESID 112 (A): HA 3.837 3.837 3.611 0.226 RESID 112 (A): C 179.201 179.201 179.199 0.002 RESID 112 (A): CA 54.789 54.789 54.873 -0.084 RESID 112 (A): CB 18.163 18.163 17.571 0.592 RESID 112 (A): H 7.744 7.744 7.497 0.247 RESID 113 (H): N 116.411 116.411 117.608 -1.197 RESID 113 (H): HA 4.333 4.333 4.036 0.297 RESID 113 (H): C 178.145 178.145 177.743 0.402 RESID 113 (H): CA 60.201 60.201 58.351 1.850 RESID 113 (H): CB 29.841 29.841 29.567 0.274 RESID 113 (H): H 8.275 8.275 7.832 0.443 RESID 114 (C): N 114.740 114.740 116.604 -1.864 RESID 114 (C): HA 3.961 3.961 3.415 0.546 RESID 114 (C): C 177.431 177.431 175.611 1.820 RESID 114 (C): CA 63.491 63.491 62.813 0.678 RESID 114 (C): CB 26.608 26.608 25.813 0.795 RESID 114 (C): H 8.456 8.456 7.614 0.842 RESID 115 (N): N 120.985 120.985 118.467 2.518 RESID 115 (N): HA 4.709 4.709 4.012 0.697 RESID 115 (N): C 179.521 179.521 176.886 2.635 RESID 115 (N): CA 58.086 58.086 55.922 2.164 RESID 115 (N): CB 38.919 38.919 38.268 0.651 RESID 115 (N): H 8.983 8.983 7.653 1.330 RESID 116 (T): N 119.651 119.651 112.309 7.342 RESID 116 (T): HA 4.227 4.227 3.830 0.397 RESID 116 (T): C 177.405 177.405 176.624 0.781 RESID 116 (T): CA 67.150 67.150 65.614 1.536 RESID 116 (T): CB 68.365 68.365 68.616 -0.251 RESID 116 (T): H 8.704 8.704 7.578 1.126 RESID 117 (K): N 121.343 121.343 121.889 -0.546 RESID 117 (K): HA 4.280 4.280 3.507 0.773 RESID 117 (K): C 180.250 180.250 178.333 1.917 RESID 117 (K): CA 57.102 57.102 58.775 -1.673 RESID 117 (K): CB 30.486 30.486 31.621 -1.135 RESID 117 (K): H 9.148 9.148 7.389 1.759 RESID 118 (W): N 117.603 117.603 119.494 -1.891 RESID 118 (W): HA 4.880 4.880 4.192 0.688 RESID 118 (W): C 180.118 180.118 178.350 1.768 RESID 118 (W): CA 59.768 59.768 58.760 1.008 RESID 118 (W): CB 30.516 30.516 28.157 2.359 RESID 118 (W): H 9.212 9.212 7.832 1.380 RESID 119 (A): N 117.358 117.358 121.441 -4.083 RESID 119 (A): HA 3.423 3.423 3.973 -0.550 RESID 119 (A): C 179.726 179.726 179.662 0.064 RESID 119 (A): CA 55.525 55.525 55.042 0.483 RESID 119 (A): CB 18.390 18.390 17.889 0.501 RESID 119 (A): H 7.132 7.132 7.375 -0.243 RESID 120 (V): N 112.004 112.004 118.936 -6.932 RESID 120 (V): H 7.188 7.188 7.387 -0.199 RESID 121 (F): HA 5.065 5.065 4.308 0.757 RESID 121 (F): C 178.810 178.810 178.671 0.139 RESID 121 (F): CA 61.666 61.666 59.611 2.054 RESID 121 (F): CB 37.803 37.803 37.691 0.112 RESID 122 (L): N 121.854 121.854 119.335 2.519 RESID 122 (L): HA 4.001 4.001 3.807 0.194 RESID 122 (L): C 180.149 180.149 178.956 1.193 RESID 122 (L): CA 57.579 57.579 57.725 -0.146 RESID 122 (L): CB 39.674 39.674 41.744 -2.070 RESID 122 (L): H 8.598 8.598 7.832 0.766 RESID 123 (L): N 120.284 120.284 119.722 0.562 RESID 123 (L): HA 4.010 4.010 3.796 0.214 RESID 123 (L): C 179.701 179.701 179.049 0.652 RESID 123 (L): CA 57.891 57.891 58.417 -0.526 RESID 123 (L): CB 40.233 40.233 41.229 -0.996 RESID 123 (L): H 8.154 8.154 8.313 -0.159 RESID 124 (S): N 113.478 113.478 115.184 -1.706 RESID 124 (S): HA 4.586 4.586 4.170 0.416 RESID 124 (S): C 177.749 177.749 176.561 1.188 RESID 124 (S): CA 60.660 60.660 61.431 -0.771 RESID 124 (S): CB 62.601 62.601 63.322 -0.721 RESID 124 (S): H 7.537 7.537 8.239 -0.702 RESID 125 (L): N 120.955 120.955 122.873 -1.918 RESID 125 (L): HA 3.666 3.666 3.546 0.120 RESID 125 (L): C 177.940 177.940 177.618 0.322 RESID 125 (L): CA 58.522 58.522 57.245 1.276 RESID 125 (L): CB 39.723 39.723 40.918 -1.195 RESID 125 (L): H 8.021 8.021 8.061 -0.040 RESID 126 (K): N 118.428 118.428 119.447 -1.019 RESID 126 (K): HA 4.571 4.571 3.933 0.638 RESID 126 (K): C 178.885 178.885 178.591 0.294 RESID 126 (K): CA 60.166 60.166 59.779 0.387 RESID 126 (K): CB 33.096 33.096 32.108 0.988 RESID 126 (K): H 7.899 7.899 8.035 -0.136 RESID 127 (D): N 119.536 119.536 119.989 -0.453 RESID 127 (D): HA 4.533 4.533 4.470 0.063 RESID 127 (D): C 180.864 180.864 178.434 2.430 RESID 127 (D): CA 57.746 57.746 57.169 0.577 RESID 127 (D): CB 39.836 39.836 40.389 -0.554 RESID 127 (D): H 8.620 8.620 8.067 0.553 RESID 128 (A): N 123.280 123.280 122.787 0.493 RESID 128 (A): HA 3.727 3.727 4.197 -0.470 RESID 128 (A): C 181.336 181.336 179.527 1.809 RESID 128 (A): CA 55.520 55.520 55.340 0.180 RESID 128 (A): CB 17.148 17.148 18.763 -1.615 RESID 128 (A): H 9.439 9.439 8.033 1.406 RESID 129 (L): N 115.298 115.298 118.071 -2.773 RESID 129 (L): HA 4.205 4.205 3.994 0.211 RESID 129 (L): C 179.484 179.484 178.781 0.703 RESID 129 (L): CA 55.652 55.652 57.550 -1.898 RESID 129 (L): CB 41.519 41.519 41.923 -0.404 RESID 129 (L): H 7.664 7.664 7.782 -0.118 RESID 130 (E): N 117.821 117.821 118.362 -0.541 RESID 130 (E): HA 4.298 4.298 4.100 0.198 RESID 130 (E): C 179.567 179.567 177.925 1.642 RESID 130 (E): CA 58.884 58.884 58.750 0.134 RESID 130 (E): CB 30.801 30.801 30.359 0.442 RESID 130 (E): H 8.605 8.605 7.861 0.744 RESID 131 (I): N 112.140 112.140 116.104 -3.964 RESID 131 (I): HA 4.714 4.714 4.284 0.430 RESID 131 (I): C 178.233 178.233 177.195 1.038 RESID 131 (I): CA 60.993 60.993 61.712 -0.719 RESID 131 (I): CB 39.576 39.576 40.191 -0.616 RESID 131 (I): H 8.552 8.552 7.756 0.796 RESID 132 (G): N 108.998 108.998 107.441 1.557 RESID 132 (G): C 174.957 174.957 174.851 0.106 RESID 132 (G): CA 46.079 46.079 45.025 1.054 RESID 132 (G): H 7.269 7.269 8.314 -1.045 RESID 133 (K): N 120.920 120.920 120.006 0.914 RESID 133 (K): HA 4.652 4.652 4.164 0.488 RESID 133 (K): C 175.857 175.857 177.924 -2.067 RESID 133 (K): CA 55.761 55.761 57.406 -1.645 RESID 133 (K): CB 33.965 33.965 32.765 1.200 RESID 133 (K): H 7.024 7.024 7.861 -0.837 N HA C CA CB H RESID 3 (N): -4.533 -0.098 0.936 -0.698 -0.844 -0.301 RESID 4 (I): 1.076 -0.532 1.139 -0.016 -1.012 -0.603 RESID 5 (N): -1.775 0.150 -0.132 -0.035 1.786 -0.764 RESID 6 (H): -2.432 0.112 4.247 0.595 5.701 0.676 RESID 7 (R): 4.944 -0.703 -0.012 1.348 -0.385 0.452 RESID 8 (I): -1.332 ----- ----- ----- ----- -0.480 RESID 10 (I): -3.614 -0.798 1.812 -0.372 -1.200 -0.554 RESID 11 (K): 5.694 0.252 -0.013 -1.472 -1.555 1.682 RESID 12 (A): 0.365 -0.104 1.156 -0.833 0.004 -0.229 RESID 13 (S): 2.343 -0.206 -0.239 0.180 -0.671 0.012 RESID 14 (P): ----- -0.261 0.437 0.536 -0.580 ----- RESID 15 (E): -3.149 -0.188 1.632 0.110 -0.422 0.281 RESID 16 (K): 0.428 -0.109 1.991 -0.815 -0.704 -0.365 RESID 17 (I): 0.310 -0.249 0.107 0.132 -0.475 -0.100 RESID 18 (Y): -0.738 -0.216 3.393 0.679 0.768 1.087 RESID 19 (Q): 1.717 -0.045 0.793 1.037 -0.747 0.007 RESID 20 (A): 1.499 -0.103 -1.286 -0.758 -0.841 -0.407 RESID 21 (L): -1.003 -0.594 1.630 -1.080 1.946 -0.394 RESID 22 (T): -5.646 0.143 1.017 -0.191 1.655 -0.299 RESID 23 (T): -9.154 0.359 0.626 -2.730 1.163 -0.429 RESID 24 (D): -0.295 0.070 1.494 0.144 -0.409 0.335 RESID 25 (D): -2.066 -0.163 0.949 0.162 0.406 -0.015 RESID 26 (G): 0.494 ----- 0.323 0.980 ----- 0.329 RESID 27 (L): 1.570 0.815 2.061 0.883 2.640 0.211 RESID 28 (K): 1.532 0.038 1.274 -1.673 1.474 0.018 RESID 29 (K): -3.116 -0.024 1.558 -1.002 -0.312 0.027 RESID 30 (W): -6.154 0.352 1.699 -0.293 2.455 -0.364 RESID 31 (W): 2.549 0.819 -0.046 -1.095 -1.620 -0.259 RESID 32 (T): -1.490 0.439 -3.067 -2.579 -4.551 -1.282 RESID 33 (N): 2.352 -0.137 2.269 0.835 -0.816 -0.390 RESID 34 (D): 0.508 -0.016 0.462 -1.312 -0.999 -0.948 RESID 35 (I): -1.153 -0.111 0.760 0.790 1.069 -1.218 RESID 36 (S): -3.032 -0.234 1.062 0.410 0.959 -0.867 RESID 37 (G): -2.079 ----- 3.397 -0.616 ----- -0.012 RESID 38 (A): 2.290 -0.292 3.294 1.828 0.071 1.777 RESID 39 (G): 3.287 ----- 0.599 2.087 ----- -0.790 RESID 40 (V): -3.356 0.007 1.417 -0.500 -0.243 0.023 RESID 41 (V): -0.566 0.123 1.038 1.487 -0.056 0.012 RESID 42 (G): 0.600 ----- 1.912 -0.241 ----- 0.402 RESID 43 (S): 0.982 -0.041 -0.618 1.430 -0.493 0.181 RESID 44 (T): -3.160 0.184 -0.388 1.089 -0.984 0.278 RESID 45 (I): 0.154 -0.314 1.916 -0.029 -1.080 0.600 RESID 46 (K): -2.214 -0.567 1.541 1.300 -3.443 -0.077 RESID 47 (F): -0.394 -0.262 2.072 0.154 -2.393 -0.571 RESID 48 (R): 0.255 0.207 -0.189 -4.350 1.481 0.104 RESID 49 (F): -2.956 -0.959 1.253 -1.557 -4.682 0.305 RESID 50 (N): 0.435 -0.029 1.713 -0.359 -1.081 1.520 RESID 51 (G): -4.853 ----- 0.259 0.503 ----- 0.850 RESID 52 (G): -3.060 ----- -1.050 -1.072 ----- -1.135 RESID 53 (G): 0.133 ----- -3.513 2.038 ----- -0.132 RESID 54 (P): ----- 1.138 0.613 0.259 0.576 ----- RESID 55 (D): -2.662 0.340 1.813 -1.461 -3.103 -1.269 RESID 56 (F): -3.898 0.097 0.255 0.950 1.500 0.118 RESID 57 (K): -1.611 0.630 2.227 -1.255 -0.420 0.560 RESID 58 (V): -1.308 0.068 2.254 0.817 0.080 0.364 RESID 59 (T): 0.492 0.263 2.373 0.498 -0.221 0.224 RESID 60 (K): 1.921 -0.107 0.249 1.277 -0.711 0.186 RESID 61 (L): -1.152 0.047 1.632 0.710 0.185 -0.242 RESID 62 (I): -0.305 0.157 1.008 1.008 -1.364 0.331 RESID 63 (P): ----- -0.606 ----- ----- 0.619 ----- RESID 64 (N): -2.312 -0.440 -0.238 1.022 0.287 -2.469 RESID 65 (K): 0.750 0.281 1.249 1.549 0.609 0.150 RESID 66 (T): -2.523 0.035 0.924 1.093 1.270 0.773 RESID 67 (V): 0.014 -0.092 1.589 1.324 0.784 0.030 RESID 68 (C): -3.296 0.148 0.098 -0.262 1.794 0.188 RESID 69 (W): -1.239 0.601 2.472 -1.329 3.831 0.178 RESID 70 (Q): 1.491 0.270 1.438 0.615 0.424 0.937 RESID 71 (H): 0.819 -0.479 1.339 3.007 0.036 0.190 RESID 72 (A): 4.976 0.120 1.740 -0.978 -0.862 0.055 RESID 73 (G): -0.945 ----- 2.557 -0.403 ----- 0.084 RESID 74 (N): -1.640 0.429 0.440 -0.446 0.575 -0.419 RESID 75 (M): -1.966 0.511 2.235 -2.000 2.907 1.043 RESID 76 (P): ----- 0.726 2.036 -0.057 0.991 ----- RESID 77 (E): 2.323 -0.099 2.321 0.433 -0.237 0.384 RESID 78 (S): -1.888 0.044 -0.542 -0.420 0.757 0.136 RESID 79 (W): -4.771 -0.400 0.226 -1.837 -2.655 -0.077 RESID 80 (M): 3.511 -0.145 -0.021 -0.623 -1.159 -0.628 RESID 81 (G): 4.554 ----- 2.514 1.138 ----- 0.992 RESID 82 (T): -1.285 0.402 2.134 1.703 0.599 0.434 RESID 83 (E): -3.201 0.070 0.662 -0.163 -0.482 -0.353 RESID 84 (I): 1.853 0.186 1.576 -0.563 -0.157 0.206 RESID 85 (S): -0.269 0.353 0.161 -0.132 1.472 -0.182 RESID 86 (F): -4.543 -0.182 1.342 -0.186 1.391 0.030 RESID 87 (Q): -3.992 0.341 1.850 -0.163 0.380 -0.090 RESID 88 (L): -2.681 0.311 1.232 0.223 -1.045 0.495 RESID 89 (E): -1.200 0.102 0.537 0.992 -0.267 -0.249 RESID 90 (T): 1.158 0.780 1.535 -0.439 0.377 0.536 RESID 91 (V): -0.542 0.355 1.095 1.214 -0.539 0.592 RESID 92 (E): ----- ----- 0.919 ----- ----- ----- RESID 93 (N): 0.360 ----- -0.624 ----- ----- 0.102 RESID 94 (Q): -2.203 0.095 -0.257 0.020 -2.813 -0.149 RESID 95 (T): 0.623 0.034 2.136 -0.070 -0.731 0.420 RESID 96 (F): -0.578 -0.098 1.820 3.664 -0.141 0.233 RESID 97 (V): -2.228 0.178 0.653 -0.353 -0.338 0.311 RESID 98 (R): -0.780 -0.615 1.490 -0.071 -1.669 0.143 RESID 99 (F): 2.724 -0.194 1.050 0.104 1.229 -0.203 RESID 100 (T): -1.963 -0.075 0.860 -1.032 0.674 -0.034 RESID 101 (H): 0.396 -0.420 2.959 -1.719 -0.692 -0.511 RESID 102 (S): -1.739 0.099 1.827 0.345 1.154 2.097 RESID 103 (N): -3.884 -0.049 2.629 0.009 0.085 -0.283 RESID 104 (W): 0.078 -0.575 2.406 1.125 -2.375 -0.111 RESID 105 (H): -2.984 0.067 1.647 0.722 0.035 -0.266 RESID 106 (E): -3.093 -0.022 -0.249 -1.174 0.736 -0.275 RESID 107 (T): 4.095 0.015 0.956 1.515 0.385 0.224 RESID 108 (T): -1.280 0.233 1.031 -0.634 2.427 -1.151 RESID 109 (D): ----- ----- 1.556 1.045 -0.170 ----- RESID 110 (F): -2.056 0.646 2.117 -0.105 -0.558 1.004 RESID 111 (M): 4.121 -0.194 1.412 2.249 0.593 0.534 RESID 112 (A): 0.072 0.226 0.002 -0.084 0.592 0.247 RESID 113 (H): -1.197 0.297 0.402 1.850 0.274 0.443 RESID 114 (C): -1.864 0.546 1.820 0.678 0.795 0.842 RESID 115 (N): 2.518 0.697 2.635 2.164 0.651 1.330 RESID 116 (T): 7.342 0.397 0.781 1.536 -0.251 1.126 RESID 117 (K): -0.546 0.773 1.917 -1.673 -1.135 1.759 RESID 118 (W): -1.891 0.688 1.768 1.008 2.359 1.380 RESID 119 (A): -4.083 -0.550 0.064 0.483 0.501 -0.243 RESID 120 (V): -6.932 ----- ----- ----- ----- -0.199 RESID 121 (F): ----- 0.757 0.139 2.054 0.112 ----- RESID 122 (L): 2.519 0.194 1.193 -0.146 -2.070 0.766 RESID 123 (L): 0.562 0.214 0.652 -0.526 -0.996 -0.159 RESID 124 (S): -1.706 0.416 1.188 -0.771 -0.721 -0.702 RESID 125 (L): -1.918 0.120 0.322 1.276 -1.195 -0.040 RESID 126 (K): -1.019 0.638 0.294 0.387 0.988 -0.136 RESID 127 (D): -0.453 0.063 2.430 0.577 -0.554 0.553 RESID 128 (A): 0.493 -0.470 1.809 0.180 -1.615 1.406 RESID 129 (L): -2.773 0.211 0.703 -1.898 -0.404 -0.118 RESID 130 (E): -0.541 0.198 1.642 0.134 0.442 0.744 RESID 131 (I): -3.964 0.430 1.038 -0.719 -0.616 0.796 RESID 132 (G): 1.557 ----- 0.106 1.054 ----- -1.045 RESID 133 (K): 0.914 0.488 -2.067 -1.645 1.200 -0.837 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 124 Average Difference: 0.736 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 136 Average Difference: -0.082 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.574 ppm Count: 128 Average Difference: -1.069 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 126 Average Difference: -0.100 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 117 Average Difference: 0.023 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 124 Average Difference: -0.093 +/- 0.689 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.670 -4.879 RESID 2 (V): HA 4.446 4.446 4.440 0.006 RESID 2 (V): C 174.276 174.276 174.177 0.099 RESID 2 (V): CA 60.702 60.702 61.771 -1.069 RESID 2 (V): CB 35.163 35.163 33.051 2.112 RESID 2 (V): H 8.851 8.851 8.603 0.248 RESID 3 (N): N 117.814 117.814 122.268 -4.454 RESID 3 (N): HA 5.451 5.451 5.492 -0.041 RESID 3 (N): C 175.197 175.197 174.160 1.037 RESID 3 (N): CA 51.458 51.458 51.756 -0.298 RESID 3 (N): CB 41.180 41.180 41.886 -0.706 RESID 3 (N): H 8.262 8.262 8.483 -0.221 RESID 4 (I): N 121.231 121.231 119.924 1.307 RESID 4 (I): HA 3.962 3.962 4.222 -0.260 RESID 4 (I): C 175.278 175.278 174.505 0.773 RESID 4 (I): CA 61.011 61.011 60.799 0.212 RESID 4 (I): CB 40.337 40.337 39.972 0.365 RESID 4 (I): H 8.533 8.533 8.847 -0.314 RESID 5 (N): N 125.228 125.228 126.724 -1.496 RESID 5 (N): HA 5.566 5.566 5.405 0.161 RESID 5 (N): C 174.061 174.061 173.884 0.177 RESID 5 (N): CA 52.660 52.660 51.898 0.762 RESID 5 (N): CB 41.661 41.661 39.850 1.811 RESID 5 (N): H 8.109 8.109 8.781 -0.672 RESID 6 (H): N 120.724 120.724 126.153 -5.429 RESID 6 (H): HA 5.285 5.285 4.918 0.367 RESID 6 (H): C 177.102 177.102 173.047 4.055 RESID 6 (H): CA 55.626 55.626 55.385 0.241 RESID 6 (H): CB 38.564 38.564 33.895 4.669 RESID 6 (H): H 9.450 9.450 9.130 0.320 RESID 7 (R): N 124.674 124.674 123.390 1.284 RESID 7 (R): HA 4.839 4.839 5.324 -0.485 RESID 7 (R): C 174.633 174.633 174.864 -0.231 RESID 7 (R): CA 56.600 56.600 54.529 2.071 RESID 7 (R): CB 33.582 33.582 33.350 0.232 RESID 7 (R): H 8.973 8.973 7.904 1.069 RESID 8 (I): N 120.886 120.886 122.561 -1.675 RESID 8 (I): H 8.405 8.405 8.983 -0.578 RESID 10 (I): N 120.117 120.117 122.359 -2.242 RESID 10 (I): HA 3.683 3.683 4.571 -0.888 RESID 10 (I): C 177.081 177.081 175.379 1.702 RESID 10 (I): CA 59.803 59.803 60.012 -0.209 RESID 10 (I): CB 40.775 40.775 42.026 -1.250 RESID 10 (I): H 8.604 8.604 8.870 -0.266 RESID 11 (K): N 133.535 133.535 127.336 6.199 RESID 11 (K): HA 4.491 4.491 4.302 0.189 RESID 11 (K): C 174.943 174.943 175.010 -0.067 RESID 11 (K): CA 55.104 55.104 56.404 -1.300 RESID 11 (K): CB 29.081 29.081 30.549 -1.468 RESID 11 (K): H 10.550 10.550 8.955 1.595 RESID 12 (A): N 123.135 123.135 122.565 0.570 RESID 12 (A): HA 4.521 4.521 4.684 -0.163 RESID 12 (A): C 176.178 176.178 175.370 0.808 RESID 12 (A): CA 50.764 50.764 51.226 -0.462 RESID 12 (A): CB 22.027 22.027 21.906 0.121 RESID 12 (A): H 7.933 7.933 8.091 -0.158 RESID 13 (S): N 116.710 116.710 115.602 1.108 RESID 13 (S): HA 4.588 4.588 4.722 -0.134 RESID 13 (S): C 174.197 174.197 174.730 -0.533 RESID 13 (S): CA 56.147 56.147 55.757 0.390 RESID 13 (S): CB 62.656 62.656 64.016 -1.360 RESID 13 (S): H 8.492 8.492 8.545 -0.053 RESID 14 (P): HA 4.052 4.052 4.262 -0.210 RESID 14 (P): C 178.833 178.833 178.566 0.267 RESID 14 (P): CA 65.547 65.547 65.261 0.286 RESID 14 (P): CB 31.309 31.309 31.806 -0.497 RESID 15 (E): N 116.821 116.821 120.283 -3.462 RESID 15 (E): HA 4.268 4.268 4.384 -0.116 RESID 15 (E): C 180.574 180.574 178.523 2.051 RESID 15 (E): CA 59.665 59.665 59.491 0.174 RESID 15 (E): CB 28.604 28.604 29.124 -0.520 RESID 15 (E): H 8.821 8.821 8.619 0.202 RESID 16 (K): N 120.446 120.446 119.268 1.178 RESID 16 (K): HA 4.031 4.031 4.158 -0.127 RESID 16 (K): C 181.277 181.277 179.381 1.896 RESID 16 (K): CA 58.732 58.732 59.550 -0.818 RESID 16 (K): CB 31.917 31.917 32.602 -0.686 RESID 16 (K): H 7.634 7.634 7.866 -0.232 RESID 17 (I): N 120.100 120.100 120.015 0.085 RESID 17 (I): HA 3.430 3.430 3.696 -0.266 RESID 17 (I): C 177.873 177.873 177.697 0.176 RESID 17 (I): CA 65.049 65.049 65.261 -0.212 RESID 17 (I): CB 37.569 37.569 38.217 -0.648 RESID 17 (I): H 7.797 7.797 7.938 -0.141 RESID 18 (Y): N 119.139 119.139 119.833 -0.694 RESID 18 (Y): HA 3.763 3.763 3.987 -0.224 RESID 18 (Y): C 181.847 181.847 178.414 3.433 RESID 18 (Y): CA 62.676 62.676 62.012 0.664 RESID 18 (Y): CB 39.206 39.206 38.508 0.698 RESID 18 (Y): H 9.072 9.072 8.045 1.027 RESID 19 (Q): N 120.579 120.579 118.711 1.868 RESID 19 (Q): HA 3.875 3.875 3.996 -0.121 RESID 19 (Q): C 178.871 178.871 178.857 0.014 RESID 19 (Q): CA 59.607 59.607 58.483 1.124 RESID 19 (Q): CB 28.182 28.182 28.834 -0.652 RESID 19 (Q): H 8.330 8.330 8.512 -0.182 RESID 20 (A): N 121.903 121.903 121.997 -0.094 RESID 20 (A): HA 4.126 4.126 4.256 -0.130 RESID 20 (A): C 177.058 177.058 178.208 -1.150 RESID 20 (A): CA 54.070 54.070 54.824 -0.754 RESID 20 (A): CB 17.938 17.938 18.797 -0.859 RESID 20 (A): H 7.451 7.451 7.886 -0.435 RESID 21 (L): N 112.471 112.471 113.702 -1.231 RESID 21 (L): HA 3.821 3.821 4.490 -0.669 RESID 21 (L): C 178.910 178.910 177.585 1.325 RESID 21 (L): CA 54.502 54.502 55.049 -0.547 RESID 21 (L): CB 44.211 44.211 42.226 1.985 RESID 21 (L): H 7.061 7.061 7.393 -0.332 RESID 22 (T): N 100.722 100.722 107.105 -6.383 RESID 22 (T): HA 4.558 4.558 4.444 0.114 RESID 22 (T): C 175.792 175.792 174.780 1.012 RESID 22 (T): CA 61.081 61.081 61.293 -0.212 RESID 22 (T): CB 71.747 71.747 70.279 1.468 RESID 22 (T): H 7.069 7.069 7.518 -0.449 RESID 23 (T): N 109.777 109.777 118.845 -9.068 RESID 23 (T): HA 4.893 4.893 4.506 0.387 RESID 23 (T): C 174.449 174.449 173.837 0.612 RESID 23 (T): CA 58.343 58.343 61.217 -2.874 RESID 23 (T): CB 72.836 72.836 71.543 1.292 RESID 23 (T): H 7.308 7.308 7.407 -0.099 RESID 24 (D): N 126.109 126.109 126.606 -0.497 RESID 24 (D): HA 4.236 4.236 4.212 0.024 RESID 24 (D): C 179.062 179.062 177.359 1.703 RESID 24 (D): CA 58.272 58.272 57.855 0.417 RESID 24 (D): CB 39.782 39.782 40.065 -0.283 RESID 24 (D): H 9.248 9.248 8.891 0.357 RESID 25 (D): N 114.688 114.688 117.799 -3.111 RESID 25 (D): HA 4.270 4.270 4.369 -0.099 RESID 25 (D): C 179.453 179.453 177.993 1.460 RESID 25 (D): CA 57.105 57.105 56.540 0.565 RESID 25 (D): CB 40.404 40.404 40.048 0.355 RESID 25 (D): H 8.640 8.640 8.515 0.125 RESID 26 (G): N 108.020 108.020 106.936 1.084 RESID 26 (G): C 176.629 176.629 175.912 0.717 RESID 26 (G): CA 47.412 47.412 45.970 1.442 RESID 26 (G): H 7.756 7.756 8.003 -0.247 RESID 27 (L): N 124.486 124.486 122.485 2.001 RESID 27 (L): HA 4.548 4.548 3.197 1.351 RESID 27 (L): C 180.999 180.999 178.211 2.788 RESID 27 (L): CA 58.155 58.155 56.751 1.404 RESID 27 (L): CB 44.308 44.308 41.647 2.661 RESID 27 (L): H 8.401 8.401 7.854 0.547 RESID 28 (K): N 118.482 118.482 117.227 1.255 RESID 28 (K): HA 4.265 4.265 4.089 0.176 RESID 28 (K): C 179.269 179.269 177.365 1.904 RESID 28 (K): CA 56.947 56.947 58.432 -1.485 RESID 28 (K): CB 33.645 33.645 31.988 1.657 RESID 28 (K): H 7.864 7.864 7.518 0.346 RESID 29 (K): N 113.309 113.309 115.212 -1.903 RESID 29 (K): HA 4.195 4.195 4.038 0.157 RESID 29 (K): C 178.869 178.869 176.778 2.091 RESID 29 (K): CA 57.826 57.826 58.333 -0.507 RESID 29 (K): CB 32.849 32.849 32.906 -0.057 RESID 29 (K): H 7.666 7.666 7.077 0.589 RESID 30 (W): N 108.469 108.469 113.862 -5.393 RESID 30 (W): HA 5.260 5.260 4.856 0.404 RESID 30 (W): C 176.975 176.975 174.786 2.189 RESID 30 (W): CA 55.592 55.592 56.398 -0.806 RESID 30 (W): CB 31.448 31.448 29.455 1.993 RESID 30 (W): H 7.427 7.427 7.198 0.229 RESID 31 (W): N 124.489 124.489 121.709 2.780 RESID 31 (W): HA 5.231 5.231 4.469 0.762 RESID 31 (W): C 175.907 175.907 176.072 -0.165 RESID 31 (W): CA 56.687 56.687 57.611 -0.924 RESID 31 (W): CB 28.988 28.988 30.848 -1.860 RESID 31 (W): H 7.525 7.525 7.689 -0.164 RESID 32 (T): N 107.670 107.670 109.004 -1.334 RESID 32 (T): HA 5.064 5.064 4.628 0.436 RESID 32 (T): C 171.071 171.071 174.242 -3.171 RESID 32 (T): CA 57.486 57.486 59.988 -2.502 RESID 32 (T): CB 67.302 67.302 71.834 -4.532 RESID 32 (T): H 6.582 6.582 7.853 -1.271 RESID 33 (N): N 118.705 118.705 116.596 2.109 RESID 33 (N): HA 4.715 4.715 4.739 -0.024 RESID 33 (N): C 176.424 176.424 173.997 2.427 RESID 33 (N): CA 54.187 54.187 53.936 0.251 RESID 33 (N): CB 37.878 37.878 38.970 -1.092 RESID 33 (N): H 8.281 8.281 8.637 -0.356 RESID 34 (D): N 121.174 121.174 119.121 2.053 RESID 34 (D): HA 4.730 4.730 4.826 -0.096 RESID 34 (D): C 174.163 174.163 173.593 0.570 RESID 34 (D): CA 52.699 52.699 53.022 -0.323 RESID 34 (D): CB 40.440 40.440 41.597 -1.157 RESID 34 (D): H 6.751 6.751 7.593 -0.842 RESID 35 (I): N 120.932 120.932 122.914 -1.982 RESID 35 (I): HA 4.563 4.563 4.689 -0.126 RESID 35 (I): C 175.512 175.512 174.774 0.738 RESID 35 (I): CA 60.429 60.429 59.631 0.798 RESID 35 (I): CB 42.109 42.109 41.171 0.938 RESID 35 (I): H 6.805 6.805 8.198 -1.393 RESID 36 (S): N 117.993 117.993 121.087 -3.094 RESID 36 (S): HA 4.600 4.600 4.836 -0.236 RESID 36 (S): C 174.509 174.509 173.437 1.072 RESID 36 (S): CA 56.936 56.936 56.528 0.408 RESID 36 (S): CB 65.556 65.556 64.586 0.970 RESID 36 (S): H 7.508 7.508 8.441 -0.933 RESID 37 (G): N 112.153 112.153 114.356 -2.203 RESID 37 (G): C 175.786 175.786 172.387 3.399 RESID 37 (G): CA 44.868 44.868 45.474 -0.606 RESID 37 (G): H 8.914 8.914 8.878 0.036 RESID 38 (A): N 125.303 125.303 122.865 2.438 RESID 38 (A): HA 3.649 3.649 3.937 -0.288 RESID 38 (A): C 179.569 179.569 176.253 3.316 RESID 38 (A): CA 54.299 54.299 52.516 1.784 RESID 38 (A): CB 17.266 17.266 17.097 0.169 RESID 38 (A): H 10.037 10.037 8.253 1.784 RESID 39 (G): N 110.076 110.076 106.839 3.237 RESID 39 (G): C 175.023 175.023 174.452 0.571 RESID 39 (G): CA 45.930 45.930 43.904 2.026 RESID 39 (G): H 6.982 6.982 7.777 -0.795 RESID 40 (V): N 114.196 114.196 117.332 -3.136 RESID 40 (V): HA 4.284 4.284 4.340 -0.056 RESID 40 (V): C 177.795 177.795 176.391 1.404 RESID 40 (V): CA 61.133 61.133 61.416 -0.283 RESID 40 (V): CB 32.878 32.878 33.270 -0.392 RESID 40 (V): H 7.857 7.857 7.830 0.027 RESID 41 (V): N 120.950 120.950 121.351 -0.401 RESID 41 (V): HA 3.568 3.568 3.447 0.121 RESID 41 (V): C 177.788 177.788 176.730 1.058 RESID 41 (V): CA 66.196 66.196 64.737 1.459 RESID 41 (V): CB 31.188 31.188 31.237 -0.049 RESID 41 (V): H 8.469 8.469 8.469 0.000 RESID 42 (G): N 116.155 116.155 115.527 0.628 RESID 42 (G): C 176.032 176.032 174.095 1.937 RESID 42 (G): CA 44.392 44.392 44.644 -0.252 RESID 42 (G): H 9.266 9.266 8.865 0.401 RESID 43 (S): N 118.352 118.352 117.335 1.017 RESID 43 (S): HA 4.385 4.385 4.457 -0.072 RESID 43 (S): C 173.302 173.302 173.863 -0.561 RESID 43 (S): CA 59.910 59.910 58.299 1.611 RESID 43 (S): CB 63.931 63.931 64.528 -0.598 RESID 43 (S): H 8.408 8.408 8.155 0.253 RESID 44 (T): N 118.418 118.418 121.381 -2.963 RESID 44 (T): HA 4.815 4.815 4.630 0.185 RESID 44 (T): C 173.450 173.450 173.770 -0.320 RESID 44 (T): CA 62.444 62.444 61.273 1.171 RESID 44 (T): CB 69.663 69.663 70.802 -1.139 RESID 44 (T): H 8.386 8.386 8.133 0.253 RESID 45 (I): N 127.861 127.861 127.580 0.281 RESID 45 (I): HA 3.838 3.838 4.109 -0.271 RESID 45 (I): C 176.164 176.164 174.213 1.951 RESID 45 (I): CA 60.423 60.423 60.505 -0.083 RESID 45 (I): CB 37.533 37.533 38.427 -0.894 RESID 45 (I): H 9.423 9.423 8.817 0.606 RESID 46 (K): N 125.403 125.403 127.889 -2.486 RESID 46 (K): HA 4.523 4.523 5.001 -0.478 RESID 46 (K): C 176.574 176.574 174.936 1.638 RESID 46 (K): CA 55.626 55.626 54.348 1.278 RESID 46 (K): CB 31.949 31.949 35.331 -3.382 RESID 46 (K): H 8.388 8.388 8.496 -0.108 RESID 47 (F): N 124.081 124.081 124.612 -0.531 RESID 47 (F): HA 4.401 4.401 4.699 -0.298 RESID 47 (F): C 177.107 177.107 175.126 1.981 RESID 47 (F): CA 57.154 57.154 56.870 0.284 RESID 47 (F): CB 39.637 39.637 41.980 -2.343 RESID 47 (F): H 8.026 8.026 8.561 -0.535 RESID 48 (R): N 121.376 121.376 121.280 0.096 RESID 48 (R): HA 4.560 4.560 4.367 0.193 RESID 48 (R): C 175.042 175.042 175.188 -0.146 RESID 48 (R): CA 52.582 52.582 56.880 -4.298 RESID 48 (R): CB 32.558 32.558 31.071 1.487 RESID 48 (R): H 8.521 8.521 8.417 0.104 RESID 49 (F): N 121.884 121.884 124.796 -2.912 RESID 49 (F): HA 3.799 3.799 4.751 -0.952 RESID 49 (F): C 175.580 175.580 174.342 1.238 RESID 49 (F): CA 55.306 55.306 56.872 -1.566 RESID 49 (F): CB 37.110 37.110 41.809 -4.699 RESID 49 (F): H 8.649 8.649 8.350 0.299 RESID 50 (N): N 121.994 121.994 121.590 0.404 RESID 50 (N): HA 4.412 4.412 4.440 -0.028 RESID 50 (N): C 177.277 177.277 175.575 1.702 RESID 50 (N): CA 54.317 54.317 54.685 -0.368 RESID 50 (N): CB 37.124 37.124 38.207 -1.083 RESID 50 (N): H 9.296 9.296 7.781 1.515 RESID 51 (G): N 103.211 103.211 108.080 -4.869 RESID 51 (G): C 175.077 175.077 174.812 0.265 RESID 51 (G): CA 45.628 45.628 45.126 0.502 RESID 51 (G): H 8.532 8.532 7.703 0.829 RESID 52 (G): N 106.323 106.323 109.431 -3.108 RESID 52 (G): C 173.770 173.770 174.825 -1.055 RESID 52 (G): CA 43.487 43.487 44.587 -1.100 RESID 52 (G): H 7.215 7.215 8.353 -1.138 RESID 53 (G): N 109.867 109.867 109.581 0.286 RESID 53 (G): C 169.984 169.984 173.358 -3.374 RESID 53 (G): CA 45.504 45.504 43.387 2.117 RESID 53 (G): H 8.412 8.412 8.561 -0.149 RESID 54 (P): HA 5.363 5.363 4.304 1.059 RESID 54 (P): C 175.960 175.960 175.463 0.497 RESID 54 (P): CA 62.635 62.635 62.423 0.212 RESID 54 (P): CB 33.340 33.340 32.799 0.541 RESID 55 (D): N 118.374 118.374 121.463 -3.089 RESID 55 (D): HA 5.778 5.778 5.532 0.246 RESID 55 (D): C 176.144 176.144 174.562 1.582 RESID 55 (D): CA 51.576 51.576 53.033 -1.458 RESID 55 (D): CB 41.471 41.471 44.644 -3.173 RESID 55 (D): H 6.732 6.732 8.198 -1.466 RESID 56 (F): N 116.916 116.916 121.209 -4.293 RESID 56 (F): HA 5.083 5.083 4.958 0.125 RESID 56 (F): C 175.088 175.088 174.864 0.224 RESID 56 (F): CA 57.362 57.362 56.477 0.885 RESID 56 (F): CB 43.296 43.296 41.504 1.792 RESID 56 (F): H 9.140 9.140 9.074 0.066 RESID 57 (K): N 123.219 123.219 125.005 -1.786 RESID 57 (K): HA 5.238 5.238 4.646 0.592 RESID 57 (K): C 177.979 177.979 175.711 2.268 RESID 57 (K): CA 54.310 54.310 55.456 -1.146 RESID 57 (K): CB 33.930 33.930 34.430 -0.500 RESID 57 (K): H 9.574 9.574 9.025 0.549 RESID 58 (V): N 127.037 127.037 128.399 -1.362 RESID 58 (V): HA 4.667 4.667 4.603 0.064 RESID 58 (V): C 178.738 178.738 176.409 2.329 RESID 58 (V): CA 63.756 63.756 63.038 0.718 RESID 58 (V): CB 31.733 31.733 31.710 0.023 RESID 58 (V): H 9.196 9.196 8.828 0.368 RESID 59 (T): N 120.775 120.775 120.120 0.655 RESID 59 (T): HA 4.716 4.716 4.492 0.224 RESID 59 (T): C 177.001 177.001 174.632 2.369 RESID 59 (T): CA 62.615 62.615 61.995 0.620 RESID 59 (T): CB 69.528 69.528 69.821 -0.293 RESID 59 (T): H 9.470 9.470 9.257 0.213 RESID 60 (K): N 123.315 123.315 121.524 1.791 RESID 60 (K): HA 4.432 4.432 4.560 -0.128 RESID 60 (K): C 174.225 174.225 173.982 0.243 RESID 60 (K): CA 57.919 57.919 56.657 1.262 RESID 60 (K): CB 35.331 35.331 36.156 -0.825 RESID 60 (K): H 7.819 7.819 7.664 0.155 RESID 61 (L): N 125.573 125.573 126.705 -1.132 RESID 61 (L): HA 5.215 5.215 5.158 0.057 RESID 61 (L): C 177.508 177.508 175.834 1.674 RESID 61 (L): CA 54.354 54.354 53.681 0.673 RESID 61 (L): CB 44.769 44.769 44.671 0.098 RESID 61 (L): H 8.354 8.354 8.606 -0.252 RESID 62 (I): N 124.326 124.326 124.412 -0.086 RESID 62 (I): HA 4.771 4.771 4.684 0.087 RESID 62 (I): C 175.200 175.200 173.805 1.395 RESID 62 (I): CA 57.956 57.956 56.447 1.509 RESID 62 (I): CB 38.287 38.287 40.117 -1.830 RESID 62 (I): H 9.340 9.340 9.086 0.254 RESID 63 (P): HA 3.288 3.288 3.781 -0.493 RESID 63 (P): CB 31.868 31.868 31.234 0.634 RESID 64 (N): N 113.559 113.559 116.207 -2.648 RESID 64 (N): HA 3.455 3.455 4.151 -0.696 RESID 64 (N): C 174.053 174.053 174.460 -0.407 RESID 64 (N): CA 55.372 55.372 54.572 0.800 RESID 64 (N): CB 36.870 36.870 36.572 0.298 RESID 64 (N): H 4.547 4.547 7.463 -2.916 RESID 65 (K): N 116.786 116.786 116.080 0.706 RESID 65 (K): HA 4.813 4.813 4.557 0.256 RESID 65 (K): C 176.349 176.349 175.362 0.987 RESID 65 (K): CA 59.028 59.028 57.607 1.421 RESID 65 (K): CB 36.436 36.436 35.916 0.520 RESID 65 (K): H 8.222 8.222 8.185 0.037 RESID 66 (T): N 114.184 114.184 116.600 -2.416 RESID 66 (T): HA 5.462 5.462 5.429 0.033 RESID 66 (T): C 173.770 173.770 172.842 0.928 RESID 66 (T): CA 62.725 62.725 61.691 1.034 RESID 66 (T): CB 73.439 73.439 72.264 1.175 RESID 66 (T): H 8.667 8.667 7.977 0.690 RESID 67 (V): N 127.075 127.075 126.949 0.126 RESID 67 (V): HA 4.706 4.706 4.728 -0.022 RESID 67 (V): C 176.093 176.093 174.031 2.062 RESID 67 (V): CA 61.958 61.958 60.778 1.180 RESID 67 (V): CB 36.177 36.177 35.180 0.997 RESID 67 (V): H 8.777 8.777 8.883 -0.106 RESID 68 (C): N 122.749 122.749 127.491 -4.742 RESID 68 (C): HA 5.483 5.483 5.268 0.215 RESID 68 (C): C 174.607 174.607 173.419 1.188 RESID 68 (C): CA 57.137 57.137 56.839 0.298 RESID 68 (C): CB 30.674 30.674 29.779 0.895 RESID 68 (C): H 8.987 8.987 8.820 0.167 RESID 69 (W): N 123.217 123.217 128.027 -4.810 RESID 69 (W): HA 6.312 6.312 5.769 0.543 RESID 69 (W): C 178.064 178.064 175.225 2.839 RESID 69 (W): CA 52.798 52.798 53.871 -1.073 RESID 69 (W): CB 36.140 36.140 32.337 3.803 RESID 69 (W): H 9.612 9.612 9.395 0.217 RESID 70 (Q): N 122.556 122.556 120.549 2.007 RESID 70 (Q): HA 5.284 5.284 4.850 0.434 RESID 70 (Q): C 176.295 176.295 174.793 1.502 RESID 70 (Q): CA 54.886 54.886 54.224 0.662 RESID 70 (Q): CB 33.277 33.277 32.864 0.413 RESID 70 (Q): H 10.132 10.132 9.186 0.946 RESID 71 (H): N 128.443 128.443 127.556 0.887 RESID 71 (H): HA 3.986 3.986 4.493 -0.507 RESID 71 (H): C 175.251 175.251 173.920 1.331 RESID 71 (H): CA 60.992 60.992 57.811 3.181 RESID 71 (H): CB 31.226 31.226 31.098 0.129 RESID 71 (H): H 8.947 8.947 8.294 0.653 RESID 72 (A): N 131.788 131.788 127.163 4.625 RESID 72 (A): HA 4.707 4.707 4.611 0.096 RESID 72 (A): C 176.274 176.274 174.589 1.685 RESID 72 (A): CA 50.501 50.501 51.480 -0.979 RESID 72 (A): CB 21.372 21.372 22.251 -0.879 RESID 72 (A): H 7.954 7.954 8.083 -0.129 RESID 73 (G): N 107.065 107.065 107.418 -0.353 RESID 73 (G): C 175.476 175.476 173.336 2.140 RESID 73 (G): CA 44.907 44.907 45.624 -0.717 RESID 73 (G): H 8.037 8.037 8.111 -0.074 RESID 74 (N): N 117.053 117.053 118.456 -1.403 RESID 74 (N): HA 5.258 5.258 4.750 0.508 RESID 74 (N): C 175.858 175.858 175.391 0.467 RESID 74 (N): CA 52.628 52.628 53.123 -0.495 RESID 74 (N): CB 39.618 39.618 38.864 0.754 RESID 74 (N): H 8.214 8.214 8.518 -0.304 RESID 75 (M): N 118.795 118.795 120.734 -1.939 RESID 75 (M): HA 4.972 4.972 4.490 0.482 RESID 75 (M): C 176.426 176.426 174.135 2.291 RESID 75 (M): CA 52.203 52.203 53.986 -1.783 RESID 75 (M): CB 35.318 35.318 32.430 2.888 RESID 75 (M): H 8.685 8.685 7.623 1.062 RESID 76 (P): HA 4.918 4.918 4.212 0.706 RESID 76 (P): C 179.193 179.193 177.200 1.993 RESID 76 (P): CA 62.896 62.896 62.897 -0.001 RESID 76 (P): CB 32.869 32.869 31.864 1.005 RESID 77 (E): N 124.888 124.888 122.962 1.926 RESID 77 (E): HA 3.802 3.802 3.898 -0.096 RESID 77 (E): C 181.035 181.035 178.669 2.366 RESID 77 (E): CA 60.350 60.350 59.871 0.479 RESID 77 (E): CB 29.167 29.167 29.383 -0.216 RESID 77 (E): H 9.141 9.141 8.773 0.368 RESID 78 (S): N 111.049 111.049 112.974 -1.925 RESID 78 (S): HA 4.335 4.335 4.298 0.037 RESID 78 (S): C 174.864 174.864 175.632 -0.768 RESID 78 (S): CA 60.184 60.184 60.613 -0.429 RESID 78 (S): CB 63.543 63.543 62.687 0.856 RESID 78 (S): H 8.349 8.349 8.249 0.100 RESID 79 (W): N 115.554 115.554 121.090 -5.536 RESID 79 (W): HA 4.315 4.315 4.765 -0.450 RESID 79 (W): C 178.135 178.135 177.906 0.229 RESID 79 (W): CA 54.664 54.664 56.899 -2.235 RESID 79 (W): CB 26.956 26.956 29.704 -2.748 RESID 79 (W): H 7.492 7.492 7.731 -0.239 RESID 80 (M): N 123.060 123.060 119.438 3.622 RESID 80 (M): HA 4.677 4.677 4.730 -0.053 RESID 80 (M): C 179.026 179.026 179.102 -0.076 RESID 80 (M): CA 58.410 58.410 59.193 -0.783 RESID 80 (M): CB 32.136 32.136 33.228 -1.092 RESID 80 (M): H 7.570 7.570 8.350 -0.780 RESID 81 (G): N 112.489 112.489 108.168 4.321 RESID 81 (G): C 176.316 176.316 173.494 2.822 RESID 81 (G): CA 45.856 45.856 44.755 1.101 RESID 81 (G): H 9.025 9.025 7.971 1.054 RESID 82 (T): N 110.515 110.515 112.386 -1.871 RESID 82 (T): HA 4.925 4.925 4.721 0.204 RESID 82 (T): C 175.233 175.233 173.219 2.014 RESID 82 (T): CA 61.666 61.666 60.050 1.615 RESID 82 (T): CB 72.105 72.105 71.599 0.506 RESID 82 (T): H 8.201 8.201 7.608 0.593 RESID 83 (E): N 117.578 117.578 121.899 -4.321 RESID 83 (E): HA 5.304 5.304 5.017 0.287 RESID 83 (E): C 175.305 175.305 174.884 0.421 RESID 83 (E): CA 54.829 54.829 55.172 -0.343 RESID 83 (E): CB 33.779 33.779 33.831 -0.052 RESID 83 (E): H 8.098 8.098 8.507 -0.409 RESID 84 (I): N 122.729 122.729 123.471 -0.742 RESID 84 (I): HA 4.844 4.844 4.574 0.270 RESID 84 (I): C 175.731 175.731 174.156 1.575 RESID 84 (I): CA 59.132 59.132 60.050 -0.918 RESID 84 (I): CB 41.465 41.465 41.026 0.439 RESID 84 (I): H 9.191 9.191 9.089 0.102 RESID 85 (S): N 119.684 119.684 120.171 -0.487 RESID 85 (S): HA 5.269 5.269 5.109 0.160 RESID 85 (S): C 173.140 173.140 172.730 0.410 RESID 85 (S): CA 55.616 55.616 55.739 -0.123 RESID 85 (S): CB 66.396 66.396 65.208 1.188 RESID 85 (S): H 8.264 8.264 8.518 -0.254 RESID 86 (F): N 120.734 120.734 124.338 -3.604 RESID 86 (F): HA 4.808 4.808 5.056 -0.248 RESID 86 (F): C 175.882 175.882 174.420 1.462 RESID 86 (F): CA 56.145 56.145 56.556 -0.411 RESID 86 (F): CB 41.089 41.089 40.486 0.603 RESID 86 (F): H 9.202 9.202 9.160 0.042 RESID 87 (Q): N 120.452 120.452 124.901 -4.449 RESID 87 (Q): HA 5.421 5.421 5.139 0.282 RESID 87 (Q): C 176.561 176.561 174.560 2.001 RESID 87 (Q): CA 53.950 53.950 54.334 -0.384 RESID 87 (Q): CB 30.701 30.701 30.848 -0.147 RESID 87 (Q): H 8.663 8.663 9.042 -0.379 RESID 88 (L): N 126.610 126.610 129.187 -2.577 RESID 88 (L): HA 5.450 5.450 5.178 0.272 RESID 88 (L): C 178.015 178.015 176.716 1.299 RESID 88 (L): CA 54.286 54.286 54.258 0.028 RESID 88 (L): CB 41.965 41.965 43.394 -1.429 RESID 88 (L): H 9.315 9.315 8.988 0.327 RESID 89 (E): N 123.568 123.568 125.724 -2.156 RESID 89 (E): HA 4.792 4.792 4.715 0.077 RESID 89 (E): C 176.006 176.006 175.436 0.570 RESID 89 (E): CA 55.458 55.458 54.497 0.961 RESID 89 (E): CB 32.625 32.625 32.770 -0.145 RESID 89 (E): H 8.862 8.862 9.315 -0.453 RESID 90 (T): N 124.266 124.266 123.170 1.096 RESID 90 (T): HA 4.828 4.828 4.056 0.772 RESID 90 (T): C 175.572 175.572 174.064 1.508 RESID 90 (T): CA 63.397 63.397 63.962 -0.565 RESID 90 (T): CB 69.628 69.628 69.226 0.402 RESID 90 (T): H 9.120 9.120 8.597 0.523 RESID 91 (V): N 125.506 125.506 126.126 -0.620 RESID 91 (V): HA 4.497 4.497 4.137 0.360 RESID 91 (V): C 176.665 176.665 175.671 0.994 RESID 91 (V): CA 61.191 61.191 59.928 1.263 RESID 91 (V): CB 33.502 33.502 33.922 -0.420 RESID 91 (V): H 8.729 8.729 8.213 0.516 RESID 92 (E): C 177.778 177.778 176.865 0.913 RESID 93 (N): N 115.899 115.899 114.972 0.927 RESID 93 (N): C 174.644 174.644 175.162 -0.518 RESID 93 (N): H 8.372 8.372 8.281 0.091 RESID 94 (Q): N 114.412 114.412 117.055 -2.643 RESID 94 (Q): HA 4.618 4.618 4.537 0.081 RESID 94 (Q): C 173.810 173.810 173.951 -0.141 RESID 94 (Q): CA 54.663 54.663 54.564 0.099 RESID 94 (Q): CB 29.779 29.779 32.493 -2.714 RESID 94 (Q): H 7.505 7.505 7.636 -0.131 RESID 95 (T): N 117.223 117.223 116.542 0.681 RESID 95 (T): HA 4.889 4.889 4.902 -0.013 RESID 95 (T): C 175.599 175.599 173.420 2.179 RESID 95 (T): CA 61.633 61.633 61.726 -0.093 RESID 95 (T): CB 70.071 70.071 70.893 -0.822 RESID 95 (T): H 8.975 8.975 8.646 0.329 RESID 96 (F): N 125.360 125.360 125.508 -0.148 RESID 96 (F): HA 4.732 4.732 4.872 -0.140 RESID 96 (F): C 176.859 176.859 174.865 1.994 RESID 96 (F): CA 58.180 58.180 54.571 3.609 RESID 96 (F): CB 40.094 40.094 40.742 -0.648 RESID 96 (F): H 9.499 9.499 9.338 0.161 RESID 97 (V): N 122.027 122.027 122.877 -0.850 RESID 97 (V): HA 4.517 4.517 4.858 -0.341 RESID 97 (V): C 175.876 175.876 175.236 0.640 RESID 97 (V): CA 61.363 61.363 61.182 0.181 RESID 97 (V): CB 32.379 32.379 33.517 -1.138 RESID 97 (V): H 9.394 9.394 9.080 0.314 RESID 98 (R): N 126.680 126.680 126.949 -0.269 RESID 98 (R): HA 4.191 4.191 4.735 -0.544 RESID 98 (R): C 176.185 176.185 174.744 1.441 RESID 98 (R): CA 54.801 54.801 55.011 -0.210 RESID 98 (R): CB 29.500 29.500 31.419 -1.919 RESID 98 (R): H 9.245 9.245 9.289 -0.043 RESID 99 (F): N 131.125 131.125 128.206 2.919 RESID 99 (F): HA 4.872 4.872 5.165 -0.293 RESID 99 (F): C 174.793 174.793 173.915 0.878 RESID 99 (F): CA 55.727 55.727 55.956 -0.229 RESID 99 (F): CB 42.571 42.571 42.102 0.469 RESID 99 (F): H 8.723 8.723 9.395 -0.672 RESID 100 (T): N 124.512 124.512 125.871 -1.359 RESID 100 (T): HA 5.062 5.062 4.898 0.164 RESID 100 (T): C 173.105 173.105 172.022 1.083 RESID 100 (T): CA 59.971 59.971 60.792 -0.821 RESID 100 (T): CB 71.127 71.127 70.197 0.930 RESID 100 (T): H 8.020 8.020 8.142 -0.122 RESID 101 (H): N 127.719 127.719 128.220 -0.501 RESID 101 (H): HA 5.043 5.043 5.366 -0.323 RESID 101 (H): C 176.440 176.440 174.439 2.001 RESID 101 (H): CA 52.905 52.905 53.171 -0.266 RESID 101 (H): CB 32.335 32.335 31.498 0.837 RESID 101 (H): H 8.714 8.714 8.801 -0.087 RESID 102 (S): N 121.048 121.048 122.727 -1.679 RESID 102 (S): HA 5.023 5.023 5.033 -0.010 RESID 102 (S): C 175.564 175.564 174.256 1.308 RESID 102 (S): CA 57.264 57.264 56.599 0.665 RESID 102 (S): CB 66.564 66.564 66.124 0.440 RESID 102 (S): H 9.804 9.804 9.105 0.699 RESID 103 (N): N 110.931 110.931 117.090 -6.159 RESID 103 (N): HA 4.392 4.392 4.428 -0.036 RESID 103 (N): C 176.631 176.631 173.795 2.836 RESID 103 (N): CA 54.386 54.386 54.096 0.290 RESID 103 (N): CB 36.533 36.533 37.432 -0.899 RESID 103 (N): H 8.304 8.304 8.767 -0.463 RESID 104 (W): N 119.944 119.944 119.099 0.845 RESID 104 (W): HA 4.282 4.282 4.740 -0.458 RESID 104 (W): C 179.325 179.325 177.185 2.140 RESID 104 (W): CA 58.316 58.316 56.835 1.481 RESID 104 (W): CB 27.723 27.723 29.686 -1.963 RESID 104 (W): H 8.669 8.669 8.433 0.236 RESID 105 (H): N 121.315 121.315 124.256 -2.941 RESID 105 (H): HA 4.466 4.466 4.300 0.166 RESID 105 (H): C 176.866 176.866 174.605 2.261 RESID 105 (H): CA 59.426 59.426 59.179 0.246 RESID 105 (H): CB 31.018 31.018 30.670 0.348 RESID 105 (H): H 8.919 8.919 9.185 -0.266 RESID 106 (E): N 112.392 112.392 114.121 -1.729 RESID 106 (E): HA 4.529 4.529 4.517 0.012 RESID 106 (E): C 175.482 175.482 174.997 0.485 RESID 106 (E): CA 54.346 54.346 55.294 -0.948 RESID 106 (E): CB 32.316 32.316 31.782 0.535 RESID 106 (E): H 7.800 7.800 8.011 -0.211 RESID 107 (T): N 117.872 117.872 113.148 4.724 RESID 107 (T): HA 4.261 4.261 4.191 0.070 RESID 107 (T): C 175.517 175.517 174.534 0.983 RESID 107 (T): CA 63.456 63.456 62.195 1.261 RESID 107 (T): CB 68.072 68.072 67.620 0.452 RESID 107 (T): H 8.668 8.668 8.413 0.255 RESID 108 (T): N 116.177 116.177 117.732 -1.555 RESID 108 (T): HA 4.720 4.720 4.481 0.239 RESID 108 (T): C 176.376 176.376 175.421 0.955 RESID 108 (T): CA 59.356 59.356 60.002 -0.646 RESID 108 (T): CB 73.275 73.275 70.779 2.496 RESID 108 (T): H 6.802 6.802 7.990 -1.188 RESID 109 (D): C 179.100 179.100 177.674 1.426 RESID 109 (D): CA 57.460 57.460 56.808 0.652 RESID 109 (D): CB 40.168 40.168 40.437 -0.269 RESID 110 (F): N 119.151 119.151 120.472 -1.321 RESID 110 (F): HA 4.551 4.551 3.945 0.606 RESID 110 (F): C 179.054 179.054 176.978 2.076 RESID 110 (F): CA 60.711 60.711 60.296 0.415 RESID 110 (F): CB 38.427 38.427 38.685 -0.258 RESID 110 (F): H 8.463 8.463 7.635 0.828 RESID 111 (M): N 122.801 122.801 119.107 3.694 RESID 111 (M): HA 3.061 3.061 2.797 0.264 RESID 111 (M): C 178.661 178.661 177.250 1.411 RESID 111 (M): CA 59.888 59.888 57.818 2.070 RESID 111 (M): CB 31.587 31.587 30.993 0.594 RESID 111 (M): H 8.261 8.261 7.551 0.710 RESID 112 (A): N 121.236 121.236 120.494 0.742 RESID 112 (A): HA 3.837 3.837 3.776 0.061 RESID 112 (A): C 179.201 179.201 179.368 -0.167 RESID 112 (A): CA 54.789 54.789 54.738 0.051 RESID 112 (A): CB 18.163 18.163 17.789 0.374 RESID 112 (A): H 7.744 7.744 7.408 0.336 RESID 113 (H): N 116.411 116.411 117.720 -1.309 RESID 113 (H): HA 4.333 4.333 4.045 0.288 RESID 113 (H): C 178.145 178.145 177.711 0.434 RESID 113 (H): CA 60.201 60.201 58.585 1.616 RESID 113 (H): CB 29.841 29.841 29.595 0.246 RESID 113 (H): H 8.275 8.275 7.610 0.665 RESID 114 (C): N 114.740 114.740 117.327 -2.587 RESID 114 (C): HA 3.961 3.961 3.992 -0.031 RESID 114 (C): C 177.431 177.431 176.719 0.712 RESID 114 (C): CA 63.491 63.491 63.656 -0.165 RESID 114 (C): CB 26.608 26.608 26.400 0.208 RESID 114 (C): H 8.456 8.456 8.044 0.412 RESID 115 (N): N 120.985 120.985 119.076 1.909 RESID 115 (N): HA 4.709 4.709 4.457 0.252 RESID 115 (N): C 179.521 179.521 177.570 1.951 RESID 115 (N): CA 58.086 58.086 56.368 1.718 RESID 115 (N): CB 38.919 38.919 38.120 0.799 RESID 115 (N): H 8.983 8.983 8.034 0.949 RESID 116 (T): N 119.651 119.651 117.445 2.206 RESID 116 (T): HA 4.227 4.227 3.818 0.409 RESID 116 (T): C 177.405 177.405 176.170 1.235 RESID 116 (T): CA 67.150 67.150 66.983 0.167 RESID 116 (T): CB 68.365 68.365 68.718 -0.353 RESID 116 (T): H 8.704 8.704 7.829 0.875 RESID 117 (K): N 121.343 121.343 121.680 -0.337 RESID 117 (K): HA 4.280 4.280 3.429 0.851 RESID 117 (K): C 180.250 180.250 178.329 1.921 RESID 117 (K): CA 57.102 57.102 59.224 -2.122 RESID 117 (K): CB 30.486 30.486 31.891 -1.405 RESID 117 (K): H 9.148 9.148 7.865 1.283 RESID 118 (W): N 117.603 117.603 119.312 -1.709 RESID 118 (W): HA 4.880 4.880 4.121 0.759 RESID 118 (W): C 180.118 180.118 177.923 2.195 RESID 118 (W): CA 59.768 59.768 59.976 -0.208 RESID 118 (W): CB 30.516 30.516 29.071 1.445 RESID 118 (W): H 9.212 9.212 8.342 0.870 RESID 119 (A): N 117.358 117.358 122.294 -4.936 RESID 119 (A): HA 3.423 3.423 3.344 0.079 RESID 119 (A): C 179.726 179.726 179.159 0.567 RESID 119 (A): CA 55.525 55.525 54.750 0.775 RESID 119 (A): CB 18.390 18.390 17.578 0.812 RESID 119 (A): H 7.132 7.132 7.426 -0.294 RESID 120 (V): N 112.004 112.004 118.679 -6.675 RESID 120 (V): H 7.188 7.188 7.519 -0.331 RESID 121 (F): HA 5.065 5.065 4.075 0.990 RESID 121 (F): C 178.810 178.810 178.315 0.495 RESID 121 (F): CA 61.666 61.666 59.366 2.300 RESID 121 (F): CB 37.803 37.803 37.269 0.534 RESID 122 (L): N 121.854 121.854 119.713 2.141 RESID 122 (L): HA 4.001 4.001 3.852 0.149 RESID 122 (L): C 180.149 180.149 178.777 1.372 RESID 122 (L): CA 57.579 57.579 57.896 -0.317 RESID 122 (L): CB 39.674 39.674 41.681 -2.007 RESID 122 (L): H 8.598 8.598 7.996 0.602 RESID 123 (L): N 120.284 120.284 119.404 0.880 RESID 123 (L): HA 4.010 4.010 3.783 0.227 RESID 123 (L): C 179.701 179.701 179.001 0.700 RESID 123 (L): CA 57.891 57.891 58.411 -0.520 RESID 123 (L): CB 40.233 40.233 41.250 -1.017 RESID 123 (L): H 8.154 8.154 8.230 -0.076 RESID 124 (S): N 113.478 113.478 114.930 -1.452 RESID 124 (S): HA 4.586 4.586 4.132 0.454 RESID 124 (S): C 177.749 177.749 176.424 1.325 RESID 124 (S): CA 60.660 60.660 61.279 -0.619 RESID 124 (S): CB 62.601 62.601 63.240 -0.639 RESID 124 (S): H 7.537 7.537 8.091 -0.554 RESID 125 (L): N 120.955 120.955 123.093 -2.138 RESID 125 (L): HA 3.666 3.666 3.019 0.647 RESID 125 (L): C 177.940 177.940 177.506 0.434 RESID 125 (L): CA 58.522 58.522 57.446 1.076 RESID 125 (L): CB 39.723 39.723 41.156 -1.433 RESID 125 (L): H 8.021 8.021 7.849 0.172 RESID 126 (K): N 118.428 118.428 119.155 -0.727 RESID 126 (K): HA 4.571 4.571 3.875 0.696 RESID 126 (K): C 178.885 178.885 178.313 0.572 RESID 126 (K): CA 60.166 60.166 59.912 0.254 RESID 126 (K): CB 33.096 33.096 32.187 0.909 RESID 126 (K): H 7.899 7.899 7.950 -0.051 RESID 127 (D): N 119.536 119.536 119.464 0.072 RESID 127 (D): HA 4.533 4.533 4.442 0.091 RESID 127 (D): C 180.864 180.864 178.586 2.278 RESID 127 (D): CA 57.746 57.746 57.190 0.556 RESID 127 (D): CB 39.836 39.836 40.355 -0.520 RESID 127 (D): H 8.620 8.620 7.948 0.672 RESID 128 (A): N 123.280 123.280 122.684 0.596 RESID 128 (A): HA 3.727 3.727 4.310 -0.583 RESID 128 (A): C 181.336 181.336 180.014 1.322 RESID 128 (A): CA 55.520 55.520 55.178 0.342 RESID 128 (A): CB 17.148 17.148 18.737 -1.589 RESID 128 (A): H 9.439 9.439 8.086 1.353 RESID 129 (L): N 115.298 115.298 117.878 -2.580 RESID 129 (L): HA 4.205 4.205 4.005 0.200 RESID 129 (L): C 179.484 179.484 178.873 0.611 RESID 129 (L): CA 55.652 55.652 57.699 -2.047 RESID 129 (L): CB 41.519 41.519 41.972 -0.453 RESID 129 (L): H 7.664 7.664 7.713 -0.049 RESID 130 (E): N 117.821 117.821 117.068 0.753 RESID 130 (E): HA 4.298 4.298 4.163 0.135 RESID 130 (E): C 179.567 179.567 178.228 1.339 RESID 130 (E): CA 58.884 58.884 58.592 0.292 RESID 130 (E): CB 30.801 30.801 30.365 0.436 RESID 130 (E): H 8.605 8.605 7.974 0.631 RESID 131 (I): N 112.140 112.140 115.915 -3.775 RESID 131 (I): HA 4.714 4.714 4.284 0.430 RESID 131 (I): C 178.233 178.233 177.175 1.058 RESID 131 (I): CA 60.993 60.993 61.549 -0.556 RESID 131 (I): CB 39.576 39.576 39.890 -0.314 RESID 131 (I): H 8.552 8.552 8.004 0.548 RESID 132 (G): N 108.998 108.998 107.697 1.301 RESID 132 (G): C 174.957 174.957 174.877 0.080 RESID 132 (G): CA 46.079 46.079 45.091 0.988 RESID 132 (G): H 7.269 7.269 8.317 -1.048 RESID 133 (K): N 120.920 120.920 119.940 0.980 RESID 133 (K): HA 4.652 4.652 4.163 0.489 RESID 133 (K): C 175.857 175.857 177.974 -2.117 RESID 133 (K): CA 55.761 55.761 57.356 -1.595 RESID 133 (K): CB 33.965 33.965 32.745 1.220 RESID 133 (K): H 7.024 7.024 7.791 -0.767 N HA C CA CB H RESID 3 (N): -4.454 -0.041 1.037 -0.298 -0.706 -0.221 RESID 4 (I): 1.307 -0.260 0.773 0.212 0.365 -0.314 RESID 5 (N): -1.496 0.161 0.177 0.762 1.811 -0.672 RESID 6 (H): -5.429 0.367 4.055 0.241 4.669 0.320 RESID 7 (R): 1.284 -0.485 -0.231 2.071 0.232 1.069 RESID 8 (I): -1.675 ----- ----- ----- ----- -0.578 RESID 10 (I): -2.242 -0.888 1.702 -0.209 -1.250 -0.266 RESID 11 (K): 6.199 0.189 -0.067 -1.300 -1.468 1.595 RESID 12 (A): 0.570 -0.163 0.808 -0.462 0.121 -0.158 RESID 13 (S): 1.108 -0.134 -0.533 0.390 -1.360 -0.053 RESID 14 (P): ----- -0.210 0.267 0.286 -0.497 ----- RESID 15 (E): -3.462 -0.116 2.051 0.174 -0.520 0.202 RESID 16 (K): 1.178 -0.127 1.896 -0.818 -0.686 -0.232 RESID 17 (I): 0.085 -0.266 0.176 -0.212 -0.648 -0.141 RESID 18 (Y): -0.694 -0.224 3.433 0.664 0.698 1.027 RESID 19 (Q): 1.868 -0.121 0.014 1.124 -0.652 -0.182 RESID 20 (A): -0.094 -0.130 -1.150 -0.754 -0.859 -0.435 RESID 21 (L): -1.231 -0.669 1.325 -0.547 1.985 -0.332 RESID 22 (T): -6.383 0.114 1.012 -0.212 1.468 -0.449 RESID 23 (T): -9.068 0.387 0.612 -2.874 1.292 -0.099 RESID 24 (D): -0.497 0.024 1.703 0.417 -0.283 0.357 RESID 25 (D): -3.111 -0.099 1.460 0.565 0.355 0.125 RESID 26 (G): 1.084 ----- 0.717 1.442 ----- -0.247 RESID 27 (L): 2.001 1.351 2.788 1.404 2.661 0.547 RESID 28 (K): 1.255 0.176 1.904 -1.485 1.657 0.346 RESID 29 (K): -1.903 0.157 2.091 -0.507 -0.057 0.589 RESID 30 (W): -5.393 0.404 2.189 -0.806 1.993 0.229 RESID 31 (W): 2.780 0.762 -0.165 -0.924 -1.860 -0.164 RESID 32 (T): -1.334 0.436 -3.171 -2.502 -4.532 -1.271 RESID 33 (N): 2.109 -0.024 2.427 0.251 -1.092 -0.356 RESID 34 (D): 2.053 -0.096 0.570 -0.323 -1.157 -0.842 RESID 35 (I): -1.982 -0.126 0.738 0.798 0.938 -1.393 RESID 36 (S): -3.094 -0.236 1.072 0.408 0.970 -0.933 RESID 37 (G): -2.203 ----- 3.399 -0.606 ----- 0.036 RESID 38 (A): 2.438 -0.288 3.316 1.784 0.169 1.784 RESID 39 (G): 3.237 ----- 0.571 2.026 ----- -0.795 RESID 40 (V): -3.136 -0.056 1.404 -0.283 -0.392 0.027 RESID 41 (V): -0.401 0.121 1.058 1.459 -0.049 0.000 RESID 42 (G): 0.628 ----- 1.937 -0.252 ----- 0.401 RESID 43 (S): 1.017 -0.072 -0.561 1.611 -0.598 0.253 RESID 44 (T): -2.963 0.185 -0.320 1.171 -1.139 0.253 RESID 45 (I): 0.281 -0.271 1.951 -0.083 -0.894 0.606 RESID 46 (K): -2.486 -0.478 1.638 1.278 -3.382 -0.108 RESID 47 (F): -0.531 -0.298 1.981 0.284 -2.343 -0.535 RESID 48 (R): 0.096 0.193 -0.146 -4.298 1.487 0.104 RESID 49 (F): -2.912 -0.952 1.238 -1.566 -4.699 0.299 RESID 50 (N): 0.404 -0.028 1.702 -0.368 -1.083 1.515 RESID 51 (G): -4.869 ----- 0.265 0.502 ----- 0.829 RESID 52 (G): -3.108 ----- -1.055 -1.100 ----- -1.138 RESID 53 (G): 0.286 ----- -3.374 2.117 ----- -0.149 RESID 54 (P): ----- 1.059 0.497 0.212 0.541 ----- RESID 55 (D): -3.089 0.246 1.582 -1.458 -3.173 -1.466 RESID 56 (F): -4.293 0.125 0.224 0.885 1.792 0.066 RESID 57 (K): -1.786 0.592 2.268 -1.146 -0.500 0.549 RESID 58 (V): -1.362 0.064 2.329 0.718 0.023 0.368 RESID 59 (T): 0.655 0.224 2.369 0.620 -0.293 0.213 RESID 60 (K): 1.791 -0.128 0.243 1.262 -0.825 0.155 RESID 61 (L): -1.132 0.057 1.674 0.673 0.098 -0.252 RESID 62 (I): -0.086 0.087 1.395 1.509 -1.830 0.254 RESID 63 (P): ----- -0.493 ----- ----- 0.634 ----- RESID 64 (N): -2.648 -0.696 -0.407 0.800 0.298 -2.916 RESID 65 (K): 0.706 0.256 0.987 1.421 0.520 0.037 RESID 66 (T): -2.416 0.033 0.928 1.034 1.175 0.690 RESID 67 (V): 0.126 -0.022 2.062 1.180 0.997 -0.106 RESID 68 (C): -4.742 0.215 1.188 0.298 0.895 0.167 RESID 69 (W): -4.810 0.543 2.839 -1.073 3.803 0.217 RESID 70 (Q): 2.007 0.434 1.502 0.662 0.413 0.946 RESID 71 (H): 0.887 -0.507 1.331 3.181 0.129 0.653 RESID 72 (A): 4.625 0.096 1.685 -0.979 -0.879 -0.129 RESID 73 (G): -0.353 ----- 2.140 -0.717 ----- -0.074 RESID 74 (N): -1.403 0.508 0.467 -0.495 0.754 -0.304 RESID 75 (M): -1.939 0.482 2.291 -1.783 2.888 1.062 RESID 76 (P): ----- 0.706 1.993 -0.001 1.005 ----- RESID 77 (E): 1.926 -0.096 2.366 0.479 -0.216 0.368 RESID 78 (S): -1.925 0.037 -0.768 -0.429 0.856 0.100 RESID 79 (W): -5.536 -0.450 0.229 -2.235 -2.748 -0.239 RESID 80 (M): 3.622 -0.053 -0.076 -0.783 -1.092 -0.780 RESID 81 (G): 4.321 ----- 2.822 1.101 ----- 1.054 RESID 82 (T): -1.871 0.204 2.014 1.615 0.506 0.593 RESID 83 (E): -4.321 0.287 0.421 -0.343 -0.052 -0.409 RESID 84 (I): -0.742 0.270 1.575 -0.918 0.439 0.102 RESID 85 (S): -0.487 0.160 0.410 -0.123 1.188 -0.254 RESID 86 (F): -3.604 -0.248 1.462 -0.411 0.603 0.042 RESID 87 (Q): -4.449 0.282 2.001 -0.384 -0.147 -0.379 RESID 88 (L): -2.577 0.272 1.299 0.028 -1.429 0.327 RESID 89 (E): -2.156 0.077 0.570 0.961 -0.145 -0.453 RESID 90 (T): 1.096 0.772 1.508 -0.565 0.402 0.523 RESID 91 (V): -0.620 0.360 0.994 1.263 -0.420 0.516 RESID 92 (E): ----- ----- 0.913 ----- ----- ----- RESID 93 (N): 0.927 ----- -0.518 ----- ----- 0.091 RESID 94 (Q): -2.643 0.081 -0.141 0.099 -2.714 -0.131 RESID 95 (T): 0.681 -0.013 2.179 -0.093 -0.822 0.329 RESID 96 (F): -0.148 -0.140 1.994 3.609 -0.648 0.161 RESID 97 (V): -0.850 -0.341 0.640 0.181 -1.138 0.314 RESID 98 (R): -0.269 -0.544 1.441 -0.210 -1.919 -0.043 RESID 99 (F): 2.919 -0.293 0.878 -0.229 0.469 -0.672 RESID 100 (T): -1.359 0.164 1.083 -0.821 0.930 -0.122 RESID 101 (H): -0.501 -0.323 2.001 -0.266 0.837 -0.087 RESID 102 (S): -1.679 -0.010 1.308 0.665 0.440 0.699 RESID 103 (N): -6.159 -0.036 2.836 0.290 -0.899 -0.463 RESID 104 (W): 0.845 -0.458 2.140 1.481 -1.963 0.236 RESID 105 (H): -2.941 0.166 2.261 0.246 0.348 -0.266 RESID 106 (E): -1.729 0.012 0.485 -0.948 0.535 -0.211 RESID 107 (T): 4.724 0.070 0.983 1.261 0.452 0.255 RESID 108 (T): -1.555 0.239 0.955 -0.646 2.496 -1.188 RESID 109 (D): ----- ----- 1.426 0.652 -0.269 ----- RESID 110 (F): -1.321 0.606 2.076 0.415 -0.258 0.828 RESID 111 (M): 3.694 0.264 1.411 2.070 0.594 0.710 RESID 112 (A): 0.742 0.061 -0.167 0.051 0.374 0.336 RESID 113 (H): -1.309 0.288 0.434 1.616 0.246 0.665 RESID 114 (C): -2.587 -0.031 0.712 -0.165 0.208 0.412 RESID 115 (N): 1.909 0.252 1.951 1.718 0.799 0.949 RESID 116 (T): 2.206 0.409 1.235 0.167 -0.353 0.875 RESID 117 (K): -0.337 0.851 1.921 -2.122 -1.405 1.283 RESID 118 (W): -1.709 0.759 2.195 -0.208 1.445 0.870 RESID 119 (A): -4.936 0.079 0.567 0.775 0.812 -0.294 RESID 120 (V): -6.675 ----- ----- ----- ----- -0.331 RESID 121 (F): ----- 0.990 0.495 2.300 0.534 ----- RESID 122 (L): 2.141 0.149 1.372 -0.317 -2.007 0.602 RESID 123 (L): 0.880 0.227 0.700 -0.520 -1.017 -0.076 RESID 124 (S): -1.452 0.454 1.325 -0.619 -0.639 -0.554 RESID 125 (L): -2.138 0.647 0.434 1.076 -1.433 0.172 RESID 126 (K): -0.727 0.696 0.572 0.254 0.909 -0.051 RESID 127 (D): 0.072 0.091 2.278 0.556 -0.520 0.672 RESID 128 (A): 0.596 -0.583 1.322 0.342 -1.589 1.353 RESID 129 (L): -2.580 0.200 0.611 -2.047 -0.453 -0.049 RESID 130 (E): 0.753 0.135 1.339 0.292 0.436 0.631 RESID 131 (I): -3.775 0.430 1.058 -0.556 -0.314 0.548 RESID 132 (G): 1.301 ----- 0.080 0.988 ----- -1.048 RESID 133 (K): 0.980 0.489 -2.117 -1.595 1.220 -0.767 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 124 Average Difference: 0.874 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 136 Average Difference: -0.096 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.590 ppm Count: 128 Average Difference: -1.093 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 126 Average Difference: -0.122 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 117 Average Difference: 0.062 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 124 Average Difference: -0.069 +/- 0.663 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 117.791 117.791 122.223 -4.432 RESID 2 (V): HA 4.446 4.446 4.500 -0.054 RESID 2 (V): C 174.276 174.276 174.233 0.043 RESID 2 (V): CA 60.702 60.702 61.566 -0.864 RESID 2 (V): CB 35.163 35.163 33.308 1.855 RESID 2 (V): H 8.851 8.851 8.843 0.008 RESID 3 (N): N 117.814 117.814 122.390 -4.576 RESID 3 (N): HA 5.451 5.451 5.563 -0.112 RESID 3 (N): C 175.197 175.197 174.298 0.899 RESID 3 (N): CA 51.458 51.458 51.803 -0.345 RESID 3 (N): CB 41.180 41.180 41.839 -0.659 RESID 3 (N): H 8.262 8.262 8.545 -0.283 RESID 4 (I): N 121.231 121.231 120.024 1.207 RESID 4 (I): HA 3.962 3.962 4.307 -0.345 RESID 4 (I): C 175.278 175.278 174.410 0.868 RESID 4 (I): CA 61.011 61.011 60.786 0.225 RESID 4 (I): CB 40.337 40.337 40.478 -0.141 RESID 4 (I): H 8.533 8.533 8.945 -0.412 RESID 5 (N): N 125.228 125.228 126.667 -1.439 RESID 5 (N): HA 5.566 5.566 5.344 0.222 RESID 5 (N): C 174.061 174.061 173.921 0.140 RESID 5 (N): CA 52.660 52.660 51.972 0.688 RESID 5 (N): CB 41.661 41.661 39.757 1.905 RESID 5 (N): H 8.109 8.109 8.828 -0.719 RESID 6 (H): N 120.724 120.724 126.427 -5.703 RESID 6 (H): HA 5.285 5.285 4.981 0.304 RESID 6 (H): C 177.102 177.102 173.109 3.993 RESID 6 (H): CA 55.626 55.626 55.289 0.337 RESID 6 (H): CB 38.564 38.564 33.908 4.656 RESID 6 (H): H 9.450 9.450 9.197 0.253 RESID 7 (R): N 124.674 124.674 123.707 0.967 RESID 7 (R): HA 4.839 4.839 5.273 -0.434 RESID 7 (R): C 174.633 174.633 174.697 -0.064 RESID 7 (R): CA 56.600 56.600 54.551 2.049 RESID 7 (R): CB 33.582 33.582 33.690 -0.108 RESID 7 (R): H 8.973 8.973 8.115 0.858 RESID 8 (I): N 120.886 120.886 121.606 -0.720 RESID 8 (I): H 8.405 8.405 8.479 -0.074 RESID 10 (I): N 120.117 120.117 122.557 -2.440 RESID 10 (I): HA 3.683 3.683 4.378 -0.695 RESID 10 (I): C 177.081 177.081 175.766 1.315 RESID 10 (I): CA 59.803 59.803 60.228 -0.425 RESID 10 (I): CB 40.775 40.775 41.464 -0.689 RESID 10 (I): H 8.604 8.604 8.701 -0.097 RESID 11 (K): N 133.535 133.535 128.497 5.038 RESID 11 (K): HA 4.491 4.491 4.258 0.233 RESID 11 (K): C 174.943 174.943 175.123 -0.180 RESID 11 (K): CA 55.104 55.104 56.560 -1.456 RESID 11 (K): CB 29.081 29.081 30.653 -1.572 RESID 11 (K): H 10.550 10.550 8.911 1.639 RESID 12 (A): N 123.135 123.135 122.804 0.331 RESID 12 (A): HA 4.521 4.521 4.671 -0.150 RESID 12 (A): C 176.178 176.178 175.340 0.838 RESID 12 (A): CA 50.764 50.764 51.329 -0.565 RESID 12 (A): CB 22.027 22.027 21.863 0.164 RESID 12 (A): H 7.933 7.933 8.122 -0.189 RESID 13 (S): N 116.710 116.710 116.492 0.218 RESID 13 (S): HA 4.588 4.588 4.638 -0.050 RESID 13 (S): C 174.197 174.197 174.811 -0.614 RESID 13 (S): CA 56.147 56.147 56.213 -0.066 RESID 13 (S): CB 62.656 62.656 63.850 -1.194 RESID 13 (S): H 8.492 8.492 8.543 -0.051 RESID 14 (P): HA 4.052 4.052 4.243 -0.191 RESID 14 (P): C 178.833 178.833 178.668 0.165 RESID 14 (P): CA 65.547 65.547 65.275 0.272 RESID 14 (P): CB 31.309 31.309 31.807 -0.498 RESID 15 (E): N 116.821 116.821 120.120 -3.299 RESID 15 (E): HA 4.268 4.268 4.353 -0.085 RESID 15 (E): C 180.574 180.574 178.631 1.943 RESID 15 (E): CA 59.665 59.665 59.552 0.113 RESID 15 (E): CB 28.604 28.604 29.218 -0.614 RESID 15 (E): H 8.821 8.821 8.640 0.181 RESID 16 (K): N 120.446 120.446 119.341 1.105 RESID 16 (K): HA 4.031 4.031 4.123 -0.092 RESID 16 (K): C 181.277 181.277 179.321 1.956 RESID 16 (K): CA 58.732 58.732 59.566 -0.834 RESID 16 (K): CB 31.917 31.917 32.577 -0.659 RESID 16 (K): H 7.634 7.634 7.856 -0.222 RESID 17 (I): N 120.100 120.100 120.137 -0.037 RESID 17 (I): HA 3.430 3.430 3.611 -0.181 RESID 17 (I): C 177.873 177.873 177.577 0.296 RESID 17 (I): CA 65.049 65.049 65.331 -0.282 RESID 17 (I): CB 37.569 37.569 38.112 -0.543 RESID 17 (I): H 7.797 7.797 7.977 -0.180 RESID 18 (Y): N 119.139 119.139 120.243 -1.104 RESID 18 (Y): HA 3.763 3.763 3.872 -0.109 RESID 18 (Y): C 181.847 181.847 177.762 4.085 RESID 18 (Y): CA 62.676 62.676 62.086 0.590 RESID 18 (Y): CB 39.206 39.206 38.298 0.908 RESID 18 (Y): H 9.072 9.072 8.098 0.974 RESID 19 (Q): N 120.579 120.579 117.872 2.707 RESID 19 (Q): HA 3.875 3.875 3.813 0.062 RESID 19 (Q): C 178.871 178.871 178.821 0.050 RESID 19 (Q): CA 59.607 59.607 58.638 0.969 RESID 19 (Q): CB 28.182 28.182 28.865 -0.683 RESID 19 (Q): H 8.330 8.330 8.344 -0.014 RESID 20 (A): N 121.903 121.903 121.613 0.290 RESID 20 (A): HA 4.126 4.126 4.225 -0.099 RESID 20 (A): C 177.058 177.058 179.245 -2.187 RESID 20 (A): CA 54.070 54.070 55.016 -0.946 RESID 20 (A): CB 17.938 17.938 18.569 -0.631 RESID 20 (A): H 7.451 7.451 8.090 -0.639 RESID 21 (L): N 112.471 112.471 113.458 -0.987 RESID 21 (L): HA 3.821 3.821 4.405 -0.584 RESID 21 (L): C 178.910 178.910 177.664 1.246 RESID 21 (L): CA 54.502 54.502 55.811 -1.309 RESID 21 (L): CB 44.211 44.211 42.335 1.876 RESID 21 (L): H 7.061 7.061 7.314 -0.253 RESID 22 (T): N 100.722 100.722 106.262 -5.540 RESID 22 (T): HA 4.558 4.558 4.511 0.047 RESID 22 (T): C 175.792 175.792 174.790 1.002 RESID 22 (T): CA 61.081 61.081 61.273 -0.192 RESID 22 (T): CB 71.747 71.747 70.129 1.618 RESID 22 (T): H 7.069 7.069 7.401 -0.332 RESID 23 (T): N 109.777 109.777 112.522 -2.745 RESID 23 (T): HA 4.893 4.893 4.664 0.229 RESID 23 (T): C 174.449 174.449 174.403 0.046 RESID 23 (T): CA 58.343 58.343 59.382 -1.039 RESID 23 (T): CB 72.836 72.836 72.286 0.550 RESID 23 (T): H 7.308 7.308 7.647 -0.339 RESID 24 (D): N 126.109 126.109 123.678 2.431 RESID 24 (D): HA 4.236 4.236 4.324 -0.088 RESID 24 (D): C 179.062 179.062 177.739 1.323 RESID 24 (D): CA 58.272 58.272 57.906 0.366 RESID 24 (D): CB 39.782 39.782 40.182 -0.400 RESID 24 (D): H 9.248 9.248 8.877 0.371 RESID 25 (D): N 114.688 114.688 117.631 -2.943 RESID 25 (D): HA 4.270 4.270 4.420 -0.150 RESID 25 (D): C 179.453 179.453 178.287 1.166 RESID 25 (D): CA 57.105 57.105 56.820 0.285 RESID 25 (D): CB 40.404 40.404 40.062 0.342 RESID 25 (D): H 8.640 8.640 8.582 0.058 RESID 26 (G): N 108.020 108.020 107.073 0.947 RESID 26 (G): C 176.629 176.629 176.752 -0.123 RESID 26 (G): CA 47.412 47.412 46.497 0.915 RESID 26 (G): H 7.756 7.756 7.620 0.136 RESID 27 (L): N 124.486 124.486 123.514 0.972 RESID 27 (L): HA 4.548 4.548 3.868 0.680 RESID 27 (L): C 180.999 180.999 178.646 2.353 RESID 27 (L): CA 58.155 58.155 57.099 1.056 RESID 27 (L): CB 44.308 44.308 41.673 2.635 RESID 27 (L): H 8.401 8.401 8.086 0.315 RESID 28 (K): N 118.482 118.482 117.290 1.192 RESID 28 (K): HA 4.265 4.265 4.156 0.109 RESID 28 (K): C 179.269 179.269 178.313 0.956 RESID 28 (K): CA 56.947 56.947 58.542 -1.595 RESID 28 (K): CB 33.645 33.645 32.091 1.554 RESID 28 (K): H 7.864 7.864 7.918 -0.054 RESID 29 (K): N 113.309 113.309 117.185 -3.876 RESID 29 (K): HA 4.195 4.195 4.169 0.026 RESID 29 (K): C 178.869 178.869 177.778 1.091 RESID 29 (K): CA 57.826 57.826 58.604 -0.778 RESID 29 (K): CB 32.849 32.849 33.093 -0.244 RESID 29 (K): H 7.666 7.666 7.636 0.030 RESID 30 (W): N 108.469 108.469 115.156 -6.687 RESID 30 (W): HA 5.260 5.260 4.954 0.306 RESID 30 (W): C 176.975 176.975 176.243 0.732 RESID 30 (W): CA 55.592 55.592 56.335 -0.743 RESID 30 (W): CB 31.448 31.448 29.982 1.466 RESID 30 (W): H 7.427 7.427 7.342 0.085 RESID 31 (W): N 124.489 124.489 123.383 1.106 RESID 31 (W): HA 5.231 5.231 4.173 1.058 RESID 31 (W): C 175.907 175.907 175.424 0.483 RESID 31 (W): CA 56.687 56.687 59.316 -2.629 RESID 31 (W): CB 28.988 28.988 30.469 -1.481 RESID 31 (W): H 7.525 7.525 7.717 -0.192 RESID 32 (T): N 107.670 107.670 110.170 -2.500 RESID 32 (T): HA 5.064 5.064 4.376 0.688 RESID 32 (T): C 171.071 171.071 173.733 -2.662 RESID 32 (T): CA 57.486 57.486 60.374 -2.888 RESID 32 (T): CB 67.302 67.302 69.772 -2.470 RESID 32 (T): H 6.582 6.582 7.410 -0.828 RESID 33 (N): N 118.705 118.705 118.239 0.466 RESID 33 (N): HA 4.715 4.715 4.604 0.111 RESID 33 (N): C 176.424 176.424 174.968 1.456 RESID 33 (N): CA 54.187 54.187 54.908 -0.721 RESID 33 (N): CB 37.878 37.878 38.836 -0.958 RESID 33 (N): H 8.281 8.281 8.479 -0.198 RESID 34 (D): N 121.174 121.174 120.544 0.630 RESID 34 (D): HA 4.730 4.730 4.821 -0.091 RESID 34 (D): C 174.163 174.163 173.939 0.224 RESID 34 (D): CA 52.699 52.699 52.915 -0.216 RESID 34 (D): CB 40.440 40.440 40.912 -0.472 RESID 34 (D): H 6.751 6.751 8.164 -1.413 RESID 35 (I): N 120.932 120.932 124.578 -3.646 RESID 35 (I): HA 4.563 4.563 4.841 -0.278 RESID 35 (I): C 175.512 175.512 174.045 1.467 RESID 35 (I): CA 60.429 60.429 60.146 0.283 RESID 35 (I): CB 42.109 42.109 41.628 0.481 RESID 35 (I): H 6.805 6.805 7.955 -1.150 RESID 36 (S): N 117.993 117.993 118.070 -0.077 RESID 36 (S): HA 4.600 4.600 5.041 -0.441 RESID 36 (S): C 174.509 174.509 173.775 0.734 RESID 36 (S): CA 56.936 56.936 56.797 0.139 RESID 36 (S): CB 65.556 65.556 64.792 0.764 RESID 36 (S): H 7.508 7.508 8.202 -0.694 RESID 37 (G): N 112.153 112.153 113.484 -1.331 RESID 37 (G): C 175.786 175.786 173.071 2.715 RESID 37 (G): CA 44.868 44.868 44.868 -0.000 RESID 37 (G): H 8.914 8.914 8.959 -0.045 RESID 38 (A): N 125.303 125.303 124.788 0.515 RESID 38 (A): HA 3.649 3.649 4.207 -0.558 RESID 38 (A): C 179.569 179.569 176.708 2.861 RESID 38 (A): CA 54.299 54.299 53.388 0.911 RESID 38 (A): CB 17.266 17.266 19.098 -1.832 RESID 38 (A): H 10.037 10.037 8.266 1.771 RESID 39 (G): N 110.076 110.076 111.011 -0.935 RESID 39 (G): C 175.023 175.023 173.813 1.210 RESID 39 (G): CA 45.930 45.930 45.237 0.693 RESID 39 (G): H 6.982 6.982 8.039 -1.057 RESID 40 (V): N 114.196 114.196 116.529 -2.333 RESID 40 (V): HA 4.284 4.284 4.682 -0.398 RESID 40 (V): C 177.795 177.795 174.969 2.826 RESID 40 (V): CA 61.133 61.133 58.765 2.368 RESID 40 (V): CB 32.878 32.878 35.082 -2.204 RESID 40 (V): H 7.857 7.857 8.000 -0.143 RESID 41 (V): N 120.950 120.950 120.694 0.256 RESID 41 (V): HA 3.568 3.568 3.741 -0.173 RESID 41 (V): C 177.788 177.788 177.090 0.698 RESID 41 (V): CA 66.196 66.196 64.673 1.523 RESID 41 (V): CB 31.188 31.188 31.273 -0.086 RESID 41 (V): H 8.469 8.469 8.344 0.125 RESID 42 (G): N 116.155 116.155 115.831 0.324 RESID 42 (G): C 176.032 176.032 174.814 1.218 RESID 42 (G): CA 44.392 44.392 44.758 -0.366 RESID 42 (G): H 9.266 9.266 9.007 0.259 RESID 43 (S): N 118.352 118.352 118.385 -0.033 RESID 43 (S): HA 4.385 4.385 4.539 -0.154 RESID 43 (S): C 173.302 173.302 173.768 -0.466 RESID 43 (S): CA 59.910 59.910 60.051 -0.141 RESID 43 (S): CB 63.931 63.931 64.236 -0.305 RESID 43 (S): H 8.408 8.408 8.236 0.172 RESID 44 (T): N 118.418 118.418 118.736 -0.318 RESID 44 (T): HA 4.815 4.815 4.697 0.118 RESID 44 (T): C 173.450 173.450 173.633 -0.183 RESID 44 (T): CA 62.444 62.444 61.498 0.946 RESID 44 (T): CB 69.663 69.663 70.213 -0.550 RESID 44 (T): H 8.386 8.386 8.447 -0.061 RESID 45 (I): N 127.861 127.861 128.082 -0.221 RESID 45 (I): HA 3.838 3.838 4.239 -0.401 RESID 45 (I): C 176.164 176.164 174.115 2.049 RESID 45 (I): CA 60.423 60.423 60.370 0.053 RESID 45 (I): CB 37.533 37.533 38.823 -1.290 RESID 45 (I): H 9.423 9.423 8.913 0.510 RESID 46 (K): N 125.403 125.403 127.548 -2.145 RESID 46 (K): HA 4.523 4.523 5.053 -0.530 RESID 46 (K): C 176.574 176.574 175.254 1.320 RESID 46 (K): CA 55.626 55.626 54.511 1.115 RESID 46 (K): CB 31.949 31.949 35.367 -3.418 RESID 46 (K): H 8.388 8.388 8.709 -0.321 RESID 47 (F): N 124.081 124.081 124.513 -0.432 RESID 47 (F): HA 4.401 4.401 4.805 -0.404 RESID 47 (F): C 177.107 177.107 175.593 1.514 RESID 47 (F): CA 57.154 57.154 55.391 1.763 RESID 47 (F): CB 39.637 39.637 41.501 -1.864 RESID 47 (F): H 8.026 8.026 8.591 -0.565 RESID 48 (R): N 121.376 121.376 121.425 -0.049 RESID 48 (R): HA 4.560 4.560 4.294 0.266 RESID 48 (R): C 175.042 175.042 174.596 0.446 RESID 48 (R): CA 52.582 52.582 57.099 -4.517 RESID 48 (R): CB 32.558 32.558 30.961 1.597 RESID 48 (R): H 8.521 8.521 8.516 0.005 RESID 49 (F): N 121.884 121.884 124.748 -2.864 RESID 49 (F): HA 3.799 3.799 4.758 -0.959 RESID 49 (F): C 175.580 175.580 173.512 2.068 RESID 49 (F): CA 55.306 55.306 57.231 -1.925 RESID 49 (F): CB 37.110 37.110 43.340 -6.230 RESID 49 (F): H 8.649 8.649 8.540 0.109 RESID 50 (N): N 121.994 121.994 125.608 -3.614 RESID 50 (N): HA 4.412 4.412 4.589 -0.177 RESID 50 (N): C 177.277 177.277 175.081 2.196 RESID 50 (N): CA 54.317 54.317 54.142 0.175 RESID 50 (N): CB 37.124 37.124 37.396 -0.272 RESID 50 (N): H 9.296 9.296 8.473 0.823 RESID 51 (G): N 103.211 103.211 111.808 -8.597 RESID 51 (G): C 175.077 175.077 174.043 1.034 RESID 51 (G): CA 45.628 45.628 44.897 0.731 RESID 51 (G): H 8.532 8.532 8.127 0.405 RESID 52 (G): N 106.323 106.323 109.755 -3.432 RESID 52 (G): C 173.770 173.770 174.659 -0.889 RESID 52 (G): CA 43.487 43.487 45.207 -1.720 RESID 52 (G): H 7.215 7.215 8.006 -0.791 RESID 53 (G): N 109.867 109.867 111.208 -1.341 RESID 53 (G): C 169.984 169.984 173.561 -3.577 RESID 53 (G): CA 45.504 45.504 44.149 1.355 RESID 53 (G): H 8.412 8.412 8.527 -0.115 RESID 54 (P): HA 5.363 5.363 4.510 0.853 RESID 54 (P): C 175.960 175.960 175.096 0.864 RESID 54 (P): CA 62.635 62.635 62.265 0.370 RESID 54 (P): CB 33.340 33.340 33.399 -0.059 RESID 55 (D): N 118.374 118.374 119.373 -0.999 RESID 55 (D): HA 5.778 5.778 5.305 0.473 RESID 55 (D): C 176.144 176.144 174.820 1.324 RESID 55 (D): CA 51.576 51.576 53.382 -1.806 RESID 55 (D): CB 41.471 41.471 44.242 -2.771 RESID 55 (D): H 6.732 6.732 8.024 -1.292 RESID 56 (F): N 116.916 116.916 121.282 -4.366 RESID 56 (F): HA 5.083 5.083 4.962 0.121 RESID 56 (F): C 175.088 175.088 174.773 0.315 RESID 56 (F): CA 57.362 57.362 56.587 0.775 RESID 56 (F): CB 43.296 43.296 41.806 1.490 RESID 56 (F): H 9.140 9.140 8.926 0.214 RESID 57 (K): N 123.219 123.219 123.332 -0.113 RESID 57 (K): HA 5.238 5.238 5.026 0.212 RESID 57 (K): C 177.979 177.979 176.228 1.751 RESID 57 (K): CA 54.310 54.310 54.958 -0.648 RESID 57 (K): CB 33.930 33.930 34.967 -1.037 RESID 57 (K): H 9.574 9.574 9.095 0.479 RESID 58 (V): N 127.037 127.037 124.302 2.735 RESID 58 (V): HA 4.667 4.667 4.394 0.273 RESID 58 (V): C 178.738 178.738 176.832 1.906 RESID 58 (V): CA 63.756 63.756 62.648 1.107 RESID 58 (V): CB 31.733 31.733 31.664 0.069 RESID 58 (V): H 9.196 9.196 8.513 0.683 RESID 59 (T): N 120.775 120.775 120.129 0.646 RESID 59 (T): HA 4.716 4.716 4.465 0.251 RESID 59 (T): C 177.001 177.001 174.744 2.257 RESID 59 (T): CA 62.615 62.615 62.114 0.501 RESID 59 (T): CB 69.528 69.528 69.774 -0.246 RESID 59 (T): H 9.470 9.470 9.215 0.255 RESID 60 (K): N 123.315 123.315 121.242 2.073 RESID 60 (K): HA 4.432 4.432 4.553 -0.121 RESID 60 (K): C 174.225 174.225 173.847 0.378 RESID 60 (K): CA 57.919 57.919 56.584 1.335 RESID 60 (K): CB 35.331 35.331 36.413 -1.082 RESID 60 (K): H 7.819 7.819 7.816 0.003 RESID 61 (L): N 125.573 125.573 126.533 -0.960 RESID 61 (L): HA 5.215 5.215 4.791 0.424 RESID 61 (L): C 177.508 177.508 174.774 2.734 RESID 61 (L): CA 54.354 54.354 54.858 -0.504 RESID 61 (L): CB 44.769 44.769 44.387 0.382 RESID 61 (L): H 8.354 8.354 8.579 -0.225 RESID 62 (I): N 124.326 124.326 127.223 -2.897 RESID 62 (I): HA 4.771 4.771 4.632 0.139 RESID 62 (I): C 175.200 175.200 173.217 1.983 RESID 62 (I): CA 57.956 57.956 56.515 1.441 RESID 62 (I): CB 38.287 38.287 38.791 -0.504 RESID 62 (I): H 9.340 9.340 9.051 0.289 RESID 63 (P): HA 3.288 3.288 3.478 -0.190 RESID 63 (P): CB 31.868 31.868 31.737 0.131 RESID 64 (N): N 113.559 113.559 116.549 -2.990 RESID 64 (N): HA 3.455 3.455 4.187 -0.732 RESID 64 (N): C 174.053 174.053 174.305 -0.252 RESID 64 (N): CA 55.372 55.372 54.354 1.018 RESID 64 (N): CB 36.870 36.870 36.924 -0.054 RESID 64 (N): H 4.547 4.547 7.852 -3.305 RESID 65 (K): N 116.786 116.786 116.943 -0.157 RESID 65 (K): HA 4.813 4.813 4.449 0.364 RESID 65 (K): C 176.349 176.349 174.392 1.957 RESID 65 (K): CA 59.028 59.028 57.429 1.599 RESID 65 (K): CB 36.436 36.436 34.536 1.899 RESID 65 (K): H 8.222 8.222 7.891 0.331 RESID 66 (T): N 114.184 114.184 117.402 -3.218 RESID 66 (T): HA 5.462 5.462 5.484 -0.022 RESID 66 (T): C 173.770 173.770 172.693 1.077 RESID 66 (T): CA 62.725 62.725 61.609 1.116 RESID 66 (T): CB 73.439 73.439 72.017 1.422 RESID 66 (T): H 8.667 8.667 7.731 0.936 RESID 67 (V): N 127.075 127.075 126.568 0.507 RESID 67 (V): HA 4.706 4.706 4.724 -0.018 RESID 67 (V): C 176.093 176.093 173.971 2.122 RESID 67 (V): CA 61.958 61.958 60.581 1.377 RESID 67 (V): CB 36.177 36.177 35.412 0.765 RESID 67 (V): H 8.777 8.777 9.033 -0.256 RESID 68 (C): N 122.749 122.749 127.015 -4.266 RESID 68 (C): HA 5.483 5.483 5.407 0.076 RESID 68 (C): C 174.607 174.607 173.672 0.935 RESID 68 (C): CA 57.137 57.137 56.361 0.776 RESID 68 (C): CB 30.674 30.674 29.961 0.713 RESID 68 (C): H 8.987 8.987 9.105 -0.118 RESID 69 (W): N 123.217 123.217 127.329 -4.112 RESID 69 (W): HA 6.312 6.312 5.652 0.660 RESID 69 (W): C 178.064 178.064 174.982 3.082 RESID 69 (W): CA 52.798 52.798 54.186 -1.388 RESID 69 (W): CB 36.140 36.140 32.466 3.674 RESID 69 (W): H 9.612 9.612 9.354 0.258 RESID 70 (Q): N 122.556 122.556 120.407 2.149 RESID 70 (Q): HA 5.284 5.284 4.862 0.422 RESID 70 (Q): C 176.295 176.295 174.472 1.823 RESID 70 (Q): CA 54.886 54.886 54.176 0.710 RESID 70 (Q): CB 33.277 33.277 32.323 0.954 RESID 70 (Q): H 10.132 10.132 9.283 0.849 RESID 71 (H): N 128.443 128.443 127.969 0.474 RESID 71 (H): HA 3.986 3.986 4.605 -0.619 RESID 71 (H): C 175.251 175.251 173.677 1.574 RESID 71 (H): CA 60.992 60.992 56.103 4.888 RESID 71 (H): CB 31.226 31.226 31.404 -0.178 RESID 71 (H): H 8.947 8.947 8.488 0.459 RESID 72 (A): N 131.788 131.788 129.486 2.302 RESID 72 (A): HA 4.707 4.707 4.280 0.427 RESID 72 (A): C 176.274 176.274 175.160 1.114 RESID 72 (A): CA 50.501 50.501 51.267 -0.766 RESID 72 (A): CB 21.372 21.372 19.533 1.839 RESID 72 (A): H 7.954 7.954 8.018 -0.064 RESID 73 (G): N 107.065 107.065 107.954 -0.889 RESID 73 (G): C 175.476 175.476 173.357 2.119 RESID 73 (G): CA 44.907 44.907 43.391 1.516 RESID 73 (G): H 8.037 8.037 6.924 1.113 RESID 74 (N): N 117.053 117.053 118.318 -1.265 RESID 74 (N): HA 5.258 5.258 4.702 0.556 RESID 74 (N): C 175.858 175.858 174.564 1.294 RESID 74 (N): CA 52.628 52.628 53.062 -0.434 RESID 74 (N): CB 39.618 39.618 36.774 2.844 RESID 74 (N): H 8.214 8.214 8.640 -0.426 RESID 75 (M): N 118.795 118.795 120.778 -1.983 RESID 75 (M): HA 4.972 4.972 4.922 0.050 RESID 75 (M): C 176.426 176.426 173.643 2.783 RESID 75 (M): CA 52.203 52.203 52.749 -0.546 RESID 75 (M): CB 35.318 35.318 35.166 0.152 RESID 75 (M): H 8.685 8.685 7.675 1.010 RESID 76 (P): HA 4.918 4.918 4.514 0.404 RESID 76 (P): C 179.193 179.193 177.024 2.169 RESID 76 (P): CA 62.896 62.896 63.219 -0.324 RESID 76 (P): CB 32.869 32.869 32.564 0.305 RESID 77 (E): N 124.888 124.888 125.590 -0.702 RESID 77 (E): HA 3.802 3.802 3.873 -0.071 RESID 77 (E): C 181.035 181.035 178.219 2.816 RESID 77 (E): CA 60.350 60.350 60.429 -0.079 RESID 77 (E): CB 29.167 29.167 29.702 -0.535 RESID 77 (E): H 9.141 9.141 8.945 0.196 RESID 78 (S): N 111.049 111.049 110.687 0.362 RESID 78 (S): HA 4.335 4.335 4.081 0.254 RESID 78 (S): C 174.864 174.864 174.843 0.021 RESID 78 (S): CA 60.184 60.184 60.104 0.080 RESID 78 (S): CB 63.543 63.543 62.556 0.987 RESID 78 (S): H 8.349 8.349 8.262 0.087 RESID 79 (W): N 115.554 115.554 119.362 -3.808 RESID 79 (W): HA 4.315 4.315 4.833 -0.518 RESID 79 (W): C 178.135 178.135 175.582 2.553 RESID 79 (W): CA 54.664 54.664 56.428 -1.764 RESID 79 (W): CB 26.956 26.956 29.143 -2.187 RESID 79 (W): H 7.492 7.492 7.950 -0.458 RESID 80 (M): N 123.060 123.060 118.846 4.214 RESID 80 (M): HA 4.677 4.677 4.928 -0.251 RESID 80 (M): C 179.026 179.026 176.803 2.223 RESID 80 (M): CA 58.410 58.410 56.797 1.613 RESID 80 (M): CB 32.136 32.136 35.483 -3.347 RESID 80 (M): H 7.570 7.570 7.671 -0.101 RESID 81 (G): N 112.489 112.489 109.871 2.618 RESID 81 (G): C 176.316 176.316 174.220 2.096 RESID 81 (G): CA 45.856 45.856 45.077 0.779 RESID 81 (G): H 9.025 9.025 7.816 1.209 RESID 82 (T): N 110.515 110.515 113.489 -2.974 RESID 82 (T): HA 4.925 4.925 4.532 0.393 RESID 82 (T): C 175.233 175.233 173.103 2.130 RESID 82 (T): CA 61.666 61.666 60.192 1.474 RESID 82 (T): CB 72.105 72.105 71.701 0.404 RESID 82 (T): H 8.201 8.201 7.816 0.385 RESID 83 (E): N 117.578 117.578 122.729 -5.151 RESID 83 (E): HA 5.304 5.304 5.212 0.092 RESID 83 (E): C 175.305 175.305 174.395 0.910 RESID 83 (E): CA 54.829 54.829 54.325 0.504 RESID 83 (E): CB 33.779 33.779 33.677 0.102 RESID 83 (E): H 8.098 8.098 8.463 -0.365 RESID 84 (I): N 122.729 122.729 125.591 -2.862 RESID 84 (I): HA 4.844 4.844 4.519 0.325 RESID 84 (I): C 175.731 175.731 173.981 1.750 RESID 84 (I): CA 59.132 59.132 59.779 -0.647 RESID 84 (I): CB 41.465 41.465 41.307 0.158 RESID 84 (I): H 9.191 9.191 9.054 0.137 RESID 85 (S): N 119.684 119.684 120.107 -0.423 RESID 85 (S): HA 5.269 5.269 5.143 0.126 RESID 85 (S): C 173.140 173.140 172.756 0.384 RESID 85 (S): CA 55.616 55.616 55.633 -0.017 RESID 85 (S): CB 66.396 66.396 65.330 1.066 RESID 85 (S): H 8.264 8.264 8.568 -0.304 RESID 86 (F): N 120.734 120.734 124.166 -3.432 RESID 86 (F): HA 4.808 4.808 4.962 -0.154 RESID 86 (F): C 175.882 175.882 174.243 1.639 RESID 86 (F): CA 56.145 56.145 56.665 -0.520 RESID 86 (F): CB 41.089 41.089 41.310 -0.221 RESID 86 (F): H 9.202 9.202 9.170 0.032 RESID 87 (Q): N 120.452 120.452 124.293 -3.841 RESID 87 (Q): HA 5.421 5.421 5.355 0.066 RESID 87 (Q): C 176.561 176.561 174.477 2.084 RESID 87 (Q): CA 53.950 53.950 53.865 0.085 RESID 87 (Q): CB 30.701 30.701 31.682 -0.981 RESID 87 (Q): H 8.663 8.663 9.050 -0.387 RESID 88 (L): N 126.610 126.610 129.010 -2.400 RESID 88 (L): HA 5.450 5.450 5.079 0.371 RESID 88 (L): C 178.015 178.015 177.020 0.995 RESID 88 (L): CA 54.286 54.286 54.193 0.093 RESID 88 (L): CB 41.965 41.965 43.205 -1.240 RESID 88 (L): H 9.315 9.315 8.729 0.586 RESID 89 (E): N 123.568 123.568 124.108 -0.540 RESID 89 (E): HA 4.792 4.792 4.759 0.033 RESID 89 (E): C 176.006 176.006 175.639 0.367 RESID 89 (E): CA 55.458 55.458 54.861 0.598 RESID 89 (E): CB 32.625 32.625 33.140 -0.515 RESID 89 (E): H 8.862 8.862 9.252 -0.390 RESID 90 (T): N 124.266 124.266 121.775 2.491 RESID 90 (T): HA 4.828 4.828 4.240 0.588 RESID 90 (T): C 175.572 175.572 174.410 1.162 RESID 90 (T): CA 63.397 63.397 64.261 -0.864 RESID 90 (T): CB 69.628 69.628 69.011 0.617 RESID 90 (T): H 9.120 9.120 8.580 0.540 RESID 91 (V): N 125.506 125.506 123.699 1.807 RESID 91 (V): HA 4.497 4.497 4.647 -0.150 RESID 91 (V): C 176.665 176.665 176.912 -0.247 RESID 91 (V): CA 61.191 61.191 58.882 2.309 RESID 91 (V): CB 33.502 33.502 33.617 -0.115 RESID 91 (V): H 8.729 8.729 8.430 0.299 RESID 92 (E): C 177.778 177.778 176.469 1.309 RESID 93 (N): N 115.899 115.899 115.078 0.821 RESID 93 (N): C 174.644 174.644 173.697 0.947 RESID 93 (N): H 8.372 8.372 8.371 0.001 RESID 94 (Q): N 114.412 114.412 116.489 -2.077 RESID 94 (Q): HA 4.618 4.618 4.679 -0.061 RESID 94 (Q): C 173.810 173.810 173.929 -0.119 RESID 94 (Q): CA 54.663 54.663 55.242 -0.579 RESID 94 (Q): CB 29.779 29.779 30.388 -0.609 RESID 94 (Q): H 7.505 7.505 7.489 0.016 RESID 95 (T): N 117.223 117.223 116.221 1.002 RESID 95 (T): HA 4.889 4.889 4.764 0.125 RESID 95 (T): C 175.599 175.599 173.061 2.538 RESID 95 (T): CA 61.633 61.633 62.517 -0.884 RESID 95 (T): CB 70.071 70.071 70.590 -0.519 RESID 95 (T): H 8.975 8.975 8.364 0.611 RESID 96 (F): N 125.360 125.360 129.278 -3.918 RESID 96 (F): HA 4.732 4.732 4.751 -0.019 RESID 96 (F): C 176.859 176.859 173.496 3.363 RESID 96 (F): CA 58.180 58.180 56.957 1.223 RESID 96 (F): CB 40.094 40.094 41.341 -1.247 RESID 96 (F): H 9.499 9.499 9.314 0.185 RESID 97 (V): N 122.027 122.027 128.402 -6.375 RESID 97 (V): HA 4.517 4.517 4.517 0.000 RESID 97 (V): C 175.876 175.876 174.130 1.746 RESID 97 (V): CA 61.363 61.363 60.936 0.427 RESID 97 (V): CB 32.379 32.379 32.906 -0.526 RESID 97 (V): H 9.394 9.394 8.661 0.733 RESID 98 (R): N 126.680 126.680 128.576 -1.896 RESID 98 (R): HA 4.191 4.191 4.659 -0.468 RESID 98 (R): C 176.185 176.185 174.000 2.185 RESID 98 (R): CA 54.801 54.801 54.842 -0.041 RESID 98 (R): CB 29.500 29.500 32.683 -3.183 RESID 98 (R): H 9.245 9.245 9.092 0.153 RESID 99 (F): N 131.125 131.125 129.600 1.525 RESID 99 (F): HA 4.872 4.872 5.305 -0.433 RESID 99 (F): C 174.793 174.793 173.647 1.146 RESID 99 (F): CA 55.727 55.727 55.795 -0.068 RESID 99 (F): CB 42.571 42.571 42.781 -0.210 RESID 99 (F): H 8.723 8.723 9.363 -0.640 RESID 100 (T): N 124.512 124.512 125.068 -0.556 RESID 100 (T): HA 5.062 5.062 4.898 0.164 RESID 100 (T): C 173.105 173.105 171.782 1.323 RESID 100 (T): CA 59.971 59.971 60.781 -0.810 RESID 100 (T): CB 71.127 71.127 70.772 0.355 RESID 100 (T): H 8.020 8.020 8.050 -0.030 RESID 101 (H): N 127.719 127.719 127.300 0.419 RESID 101 (H): HA 5.043 5.043 5.358 -0.315 RESID 101 (H): C 176.440 176.440 174.190 2.250 RESID 101 (H): CA 52.905 52.905 53.376 -0.471 RESID 101 (H): CB 32.335 32.335 32.087 0.248 RESID 101 (H): H 8.714 8.714 8.935 -0.221 RESID 102 (S): N 121.048 121.048 122.905 -1.857 RESID 102 (S): HA 5.023 5.023 5.075 -0.052 RESID 102 (S): C 175.564 175.564 173.941 1.623 RESID 102 (S): CA 57.264 57.264 56.578 0.686 RESID 102 (S): CB 66.564 66.564 66.014 0.550 RESID 102 (S): H 9.804 9.804 9.205 0.599 RESID 103 (N): N 110.931 110.931 115.711 -4.780 RESID 103 (N): HA 4.392 4.392 4.358 0.034 RESID 103 (N): C 176.631 176.631 174.162 2.469 RESID 103 (N): CA 54.386 54.386 54.299 0.087 RESID 103 (N): CB 36.533 36.533 36.643 -0.110 RESID 103 (N): H 8.304 8.304 8.673 -0.369 RESID 104 (W): N 119.944 119.944 119.006 0.938 RESID 104 (W): HA 4.282 4.282 4.659 -0.377 RESID 104 (W): C 179.325 179.325 177.216 2.109 RESID 104 (W): CA 58.316 58.316 56.913 1.403 RESID 104 (W): CB 27.723 27.723 30.003 -2.280 RESID 104 (W): H 8.669 8.669 8.462 0.207 RESID 105 (H): N 121.315 121.315 121.940 -0.625 RESID 105 (H): HA 4.466 4.466 3.950 0.516 RESID 105 (H): C 176.866 176.866 175.194 1.672 RESID 105 (H): CA 59.426 59.426 59.010 0.416 RESID 105 (H): CB 31.018 31.018 30.226 0.792 RESID 105 (H): H 8.919 8.919 8.831 0.088 RESID 106 (E): N 112.392 112.392 114.214 -1.822 RESID 106 (E): HA 4.529 4.529 4.609 -0.080 RESID 106 (E): C 175.482 175.482 175.418 0.064 RESID 106 (E): CA 54.346 54.346 55.498 -1.152 RESID 106 (E): CB 32.316 32.316 31.771 0.545 RESID 106 (E): H 7.800 7.800 7.963 -0.163 RESID 107 (T): N 117.872 117.872 113.160 4.712 RESID 107 (T): HA 4.261 4.261 4.373 -0.112 RESID 107 (T): C 175.517 175.517 174.275 1.242 RESID 107 (T): CA 63.456 63.456 62.567 0.889 RESID 107 (T): CB 68.072 68.072 67.947 0.125 RESID 107 (T): H 8.668 8.668 8.472 0.196 RESID 108 (T): N 116.177 116.177 117.617 -1.440 RESID 108 (T): HA 4.720 4.720 4.644 0.076 RESID 108 (T): C 176.376 176.376 174.618 1.758 RESID 108 (T): CA 59.356 59.356 58.963 0.393 RESID 108 (T): CB 73.275 73.275 70.377 2.898 RESID 108 (T): H 6.802 6.802 7.945 -1.143 RESID 109 (D): C 179.100 179.100 178.293 0.807 RESID 109 (D): CA 57.460 57.460 57.270 0.190 RESID 109 (D): CB 40.168 40.168 39.865 0.303 RESID 110 (F): N 119.151 119.151 117.551 1.600 RESID 110 (F): HA 4.551 4.551 3.992 0.559 RESID 110 (F): C 179.054 179.054 177.733 1.321 RESID 110 (F): CA 60.711 60.711 61.474 -0.763 RESID 110 (F): CB 38.427 38.427 38.514 -0.087 RESID 110 (F): H 8.463 8.463 7.887 0.576 RESID 111 (M): N 122.801 122.801 119.182 3.619 RESID 111 (M): HA 3.061 3.061 3.329 -0.268 RESID 111 (M): C 178.661 178.661 177.873 0.788 RESID 111 (M): CA 59.888 59.888 57.710 2.178 RESID 111 (M): CB 31.587 31.587 31.686 -0.099 RESID 111 (M): H 8.261 8.261 7.770 0.491 RESID 112 (A): N 121.236 121.236 120.930 0.306 RESID 112 (A): HA 3.837 3.837 3.901 -0.064 RESID 112 (A): C 179.201 179.201 179.558 -0.357 RESID 112 (A): CA 54.789 54.789 54.972 -0.183 RESID 112 (A): CB 18.163 18.163 17.915 0.248 RESID 112 (A): H 7.744 7.744 7.767 -0.023 RESID 113 (H): N 116.411 116.411 117.546 -1.135 RESID 113 (H): HA 4.333 4.333 4.171 0.162 RESID 113 (H): C 178.145 178.145 177.940 0.205 RESID 113 (H): CA 60.201 60.201 58.568 1.633 RESID 113 (H): CB 29.841 29.841 29.857 -0.016 RESID 113 (H): H 8.275 8.275 7.889 0.386 RESID 114 (C): N 114.740 114.740 117.619 -2.879 RESID 114 (C): HA 3.961 3.961 4.190 -0.229 RESID 114 (C): C 177.431 177.431 176.774 0.657 RESID 114 (C): CA 63.491 63.491 63.815 -0.324 RESID 114 (C): CB 26.608 26.608 26.676 -0.068 RESID 114 (C): H 8.456 8.456 8.159 0.297 RESID 115 (N): N 120.985 120.985 119.255 1.730 RESID 115 (N): HA 4.709 4.709 4.537 0.172 RESID 115 (N): C 179.521 179.521 177.531 1.990 RESID 115 (N): CA 58.086 58.086 56.552 1.534 RESID 115 (N): CB 38.919 38.919 38.323 0.596 RESID 115 (N): H 8.983 8.983 8.344 0.639 RESID 116 (T): N 119.651 119.651 117.540 2.111 RESID 116 (T): HA 4.227 4.227 3.875 0.352 RESID 116 (T): C 177.405 177.405 176.167 1.238 RESID 116 (T): CA 67.150 67.150 67.075 0.075 RESID 116 (T): CB 68.365 68.365 68.767 -0.402 RESID 116 (T): H 8.704 8.704 7.959 0.745 RESID 117 (K): N 121.343 121.343 121.796 -0.453 RESID 117 (K): HA 4.280 4.280 3.467 0.813 RESID 117 (K): C 180.250 180.250 178.337 1.913 RESID 117 (K): CA 57.102 57.102 59.271 -2.169 RESID 117 (K): CB 30.486 30.486 31.913 -1.427 RESID 117 (K): H 9.148 9.148 7.835 1.313 RESID 118 (W): N 117.603 117.603 119.423 -1.820 RESID 118 (W): HA 4.880 4.880 4.260 0.620 RESID 118 (W): C 180.118 180.118 177.985 2.133 RESID 118 (W): CA 59.768 59.768 60.195 -0.427 RESID 118 (W): CB 30.516 30.516 29.291 1.225 RESID 118 (W): H 9.212 9.212 8.370 0.842 RESID 119 (A): N 117.358 117.358 122.471 -5.113 RESID 119 (A): HA 3.423 3.423 3.434 -0.011 RESID 119 (A): C 179.726 179.726 179.289 0.437 RESID 119 (A): CA 55.525 55.525 54.922 0.603 RESID 119 (A): CB 18.390 18.390 17.835 0.555 RESID 119 (A): H 7.132 7.132 7.534 -0.402 RESID 120 (V): N 112.004 112.004 118.707 -6.703 RESID 120 (V): H 7.188 7.188 7.503 -0.315 RESID 121 (F): HA 5.065 5.065 4.211 0.854 RESID 121 (F): C 178.810 178.810 178.593 0.217 RESID 121 (F): CA 61.666 61.666 59.803 1.863 RESID 121 (F): CB 37.803 37.803 37.422 0.381 RESID 122 (L): N 121.854 121.854 119.406 2.448 RESID 122 (L): HA 4.001 4.001 3.954 0.046 RESID 122 (L): C 180.149 180.149 178.989 1.160 RESID 122 (L): CA 57.579 57.579 57.939 -0.360 RESID 122 (L): CB 39.674 39.674 41.757 -2.083 RESID 122 (L): H 8.598 8.598 8.228 0.370 RESID 123 (L): N 120.284 120.284 119.185 1.099 RESID 123 (L): HA 4.010 4.010 3.840 0.170 RESID 123 (L): C 179.701 179.701 178.897 0.804 RESID 123 (L): CA 57.891 57.891 58.375 -0.484 RESID 123 (L): CB 40.233 40.233 41.279 -1.046 RESID 123 (L): H 8.154 8.154 8.175 -0.021 RESID 124 (S): N 113.478 113.478 115.037 -1.559 RESID 124 (S): HA 4.586 4.586 4.197 0.389 RESID 124 (S): C 177.749 177.749 176.710 1.039 RESID 124 (S): CA 60.660 60.660 61.531 -0.871 RESID 124 (S): CB 62.601 62.601 63.351 -0.750 RESID 124 (S): H 7.537 7.537 8.171 -0.634 RESID 125 (L): N 120.955 120.955 122.550 -1.595 RESID 125 (L): HA 3.666 3.666 3.406 0.260 RESID 125 (L): C 177.940 177.940 177.701 0.239 RESID 125 (L): CA 58.522 58.522 57.284 1.238 RESID 125 (L): CB 39.723 39.723 41.020 -1.297 RESID 125 (L): H 8.021 8.021 8.093 -0.072 RESID 126 (K): N 118.428 118.428 119.423 -0.995 RESID 126 (K): HA 4.571 4.571 3.884 0.687 RESID 126 (K): C 178.885 178.885 178.572 0.313 RESID 126 (K): CA 60.166 60.166 59.855 0.312 RESID 126 (K): CB 33.096 33.096 32.111 0.985 RESID 126 (K): H 7.899 7.899 7.978 -0.079 RESID 127 (D): N 119.536 119.536 119.836 -0.300 RESID 127 (D): HA 4.533 4.533 4.453 0.080 RESID 127 (D): C 180.864 180.864 178.546 2.318 RESID 127 (D): CA 57.746 57.746 57.199 0.547 RESID 127 (D): CB 39.836 39.836 40.366 -0.530 RESID 127 (D): H 8.620 8.620 7.998 0.622 RESID 128 (A): N 123.280 123.280 122.413 0.867 RESID 128 (A): HA 3.727 3.727 4.061 -0.334 RESID 128 (A): C 181.336 181.336 179.623 1.713 RESID 128 (A): CA 55.520 55.520 55.253 0.267 RESID 128 (A): CB 17.148 17.148 18.707 -1.559 RESID 128 (A): H 9.439 9.439 8.055 1.384 RESID 129 (L): N 115.298 115.298 117.752 -2.454 RESID 129 (L): HA 4.205 4.205 4.023 0.182 RESID 129 (L): C 179.484 179.484 178.599 0.885 RESID 129 (L): CA 55.652 55.652 57.308 -1.656 RESID 129 (L): CB 41.519 41.519 41.921 -0.402 RESID 129 (L): H 7.664 7.664 7.547 0.117 RESID 130 (E): N 117.821 117.821 118.594 -0.773 RESID 130 (E): HA 4.298 4.298 4.092 0.206 RESID 130 (E): C 179.567 179.567 177.998 1.569 RESID 130 (E): CA 58.884 58.884 58.729 0.155 RESID 130 (E): CB 30.801 30.801 30.413 0.388 RESID 130 (E): H 8.605 8.605 7.946 0.659 RESID 131 (I): N 112.140 112.140 116.118 -3.978 RESID 131 (I): HA 4.714 4.714 4.261 0.453 RESID 131 (I): C 178.233 178.233 177.631 0.602 RESID 131 (I): CA 60.993 60.993 61.718 -0.725 RESID 131 (I): CB 39.576 39.576 39.835 -0.259 RESID 131 (I): H 8.552 8.552 7.953 0.599 RESID 132 (G): N 108.998 108.998 108.023 0.975 RESID 132 (G): C 174.957 174.957 174.995 -0.038 RESID 132 (G): CA 46.079 46.079 45.565 0.514 RESID 132 (G): H 7.269 7.269 8.501 -1.232 RESID 133 (K): N 120.920 120.920 119.831 1.089 RESID 133 (K): HA 4.652 4.652 4.494 0.158 RESID 133 (K): C 175.857 175.857 177.535 -1.678 RESID 133 (K): CA 55.761 55.761 55.399 0.362 RESID 133 (K): CB 33.965 33.965 32.883 1.082 RESID 133 (K): H 7.024 7.024 8.263 -1.239 N HA C CA CB H RESID 3 (N): -4.576 -0.112 0.899 -0.345 -0.659 -0.283 RESID 4 (I): 1.207 -0.345 0.868 0.225 -0.141 -0.412 RESID 5 (N): -1.439 0.222 0.140 0.688 1.905 -0.719 RESID 6 (H): -5.703 0.304 3.993 0.337 4.656 0.253 RESID 7 (R): 0.967 -0.434 -0.064 2.049 -0.108 0.858 RESID 8 (I): -0.720 ----- ----- ----- ----- -0.074 RESID 10 (I): -2.440 -0.695 1.315 -0.425 -0.689 -0.097 RESID 11 (K): 5.038 0.233 -0.180 -1.456 -1.572 1.639 RESID 12 (A): 0.331 -0.150 0.838 -0.565 0.164 -0.189 RESID 13 (S): 0.218 -0.050 -0.614 -0.066 -1.194 -0.051 RESID 14 (P): ----- -0.191 0.165 0.272 -0.498 ----- RESID 15 (E): -3.299 -0.085 1.943 0.113 -0.614 0.181 RESID 16 (K): 1.105 -0.092 1.956 -0.834 -0.659 -0.222 RESID 17 (I): -0.037 -0.181 0.296 -0.282 -0.543 -0.180 RESID 18 (Y): -1.104 -0.109 4.085 0.590 0.908 0.974 RESID 19 (Q): 2.707 0.062 0.050 0.969 -0.683 -0.014 RESID 20 (A): 0.290 -0.099 -2.187 -0.946 -0.631 -0.639 RESID 21 (L): -0.987 -0.584 1.246 -1.309 1.876 -0.253 RESID 22 (T): -5.540 0.047 1.002 -0.192 1.618 -0.332 RESID 23 (T): -2.745 0.229 0.046 -1.039 0.550 -0.339 RESID 24 (D): 2.431 -0.088 1.323 0.366 -0.400 0.371 RESID 25 (D): -2.943 -0.150 1.166 0.285 0.342 0.058 RESID 26 (G): 0.947 ----- -0.123 0.915 ----- 0.136 RESID 27 (L): 0.972 0.680 2.353 1.056 2.635 0.315 RESID 28 (K): 1.192 0.109 0.956 -1.595 1.554 -0.054 RESID 29 (K): -3.876 0.026 1.091 -0.778 -0.244 0.030 RESID 30 (W): -6.687 0.306 0.732 -0.743 1.466 0.085 RESID 31 (W): 1.106 1.058 0.483 -2.629 -1.481 -0.192 RESID 32 (T): -2.500 0.688 -2.662 -2.888 -2.470 -0.828 RESID 33 (N): 0.466 0.111 1.456 -0.721 -0.958 -0.198 RESID 34 (D): 0.630 -0.091 0.224 -0.216 -0.472 -1.413 RESID 35 (I): -3.646 -0.278 1.467 0.283 0.481 -1.150 RESID 36 (S): -0.077 -0.441 0.734 0.139 0.764 -0.694 RESID 37 (G): -1.331 ----- 2.715 -0.000 ----- -0.045 RESID 38 (A): 0.515 -0.558 2.861 0.911 -1.832 1.771 RESID 39 (G): -0.935 ----- 1.210 0.693 ----- -1.057 RESID 40 (V): -2.333 -0.398 2.826 2.368 -2.204 -0.143 RESID 41 (V): 0.256 -0.173 0.698 1.523 -0.086 0.125 RESID 42 (G): 0.324 ----- 1.218 -0.366 ----- 0.259 RESID 43 (S): -0.033 -0.154 -0.466 -0.141 -0.305 0.172 RESID 44 (T): -0.318 0.118 -0.183 0.946 -0.550 -0.061 RESID 45 (I): -0.221 -0.401 2.049 0.053 -1.290 0.510 RESID 46 (K): -2.145 -0.530 1.320 1.115 -3.418 -0.321 RESID 47 (F): -0.432 -0.404 1.514 1.763 -1.864 -0.565 RESID 48 (R): -0.049 0.266 0.446 -4.517 1.597 0.005 RESID 49 (F): -2.864 -0.959 2.068 -1.925 -6.230 0.109 RESID 50 (N): -3.614 -0.177 2.196 0.175 -0.272 0.823 RESID 51 (G): -8.597 ----- 1.034 0.731 ----- 0.405 RESID 52 (G): -3.432 ----- -0.889 -1.720 ----- -0.791 RESID 53 (G): -1.341 ----- -3.577 1.355 ----- -0.115 RESID 54 (P): ----- 0.853 0.864 0.370 -0.059 ----- RESID 55 (D): -0.999 0.473 1.324 -1.806 -2.771 -1.292 RESID 56 (F): -4.366 0.121 0.315 0.775 1.490 0.214 RESID 57 (K): -0.113 0.212 1.751 -0.648 -1.037 0.479 RESID 58 (V): 2.735 0.273 1.906 1.107 0.069 0.683 RESID 59 (T): 0.646 0.251 2.257 0.501 -0.246 0.255 RESID 60 (K): 2.073 -0.121 0.378 1.335 -1.082 0.003 RESID 61 (L): -0.960 0.424 2.734 -0.504 0.382 -0.225 RESID 62 (I): -2.897 0.139 1.983 1.441 -0.504 0.289 RESID 63 (P): ----- -0.190 ----- ----- 0.131 ----- RESID 64 (N): -2.990 -0.732 -0.252 1.018 -0.054 -3.305 RESID 65 (K): -0.157 0.364 1.957 1.599 1.899 0.331 RESID 66 (T): -3.218 -0.022 1.077 1.116 1.422 0.936 RESID 67 (V): 0.507 -0.018 2.122 1.377 0.765 -0.256 RESID 68 (C): -4.266 0.076 0.935 0.776 0.713 -0.118 RESID 69 (W): -4.112 0.660 3.082 -1.388 3.674 0.258 RESID 70 (Q): 2.149 0.422 1.823 0.710 0.954 0.849 RESID 71 (H): 0.474 -0.619 1.574 4.888 -0.178 0.459 RESID 72 (A): 2.302 0.427 1.114 -0.766 1.839 -0.064 RESID 73 (G): -0.889 ----- 2.119 1.516 ----- 1.113 RESID 74 (N): -1.265 0.556 1.294 -0.434 2.844 -0.426 RESID 75 (M): -1.983 0.050 2.783 -0.546 0.152 1.010 RESID 76 (P): ----- 0.404 2.169 -0.324 0.305 ----- RESID 77 (E): -0.702 -0.071 2.816 -0.079 -0.535 0.196 RESID 78 (S): 0.362 0.254 0.021 0.080 0.987 0.087 RESID 79 (W): -3.808 -0.518 2.553 -1.764 -2.187 -0.458 RESID 80 (M): 4.214 -0.251 2.223 1.613 -3.347 -0.101 RESID 81 (G): 2.618 ----- 2.096 0.779 ----- 1.209 RESID 82 (T): -2.974 0.393 2.130 1.474 0.404 0.385 RESID 83 (E): -5.151 0.092 0.910 0.504 0.102 -0.365 RESID 84 (I): -2.862 0.325 1.750 -0.647 0.158 0.137 RESID 85 (S): -0.423 0.126 0.384 -0.017 1.066 -0.304 RESID 86 (F): -3.432 -0.154 1.639 -0.520 -0.221 0.032 RESID 87 (Q): -3.841 0.066 2.084 0.085 -0.981 -0.387 RESID 88 (L): -2.400 0.371 0.995 0.093 -1.240 0.586 RESID 89 (E): -0.540 0.033 0.367 0.598 -0.515 -0.390 RESID 90 (T): 2.491 0.588 1.162 -0.864 0.617 0.540 RESID 91 (V): 1.807 -0.150 -0.247 2.309 -0.115 0.299 RESID 92 (E): ----- ----- 1.309 ----- ----- ----- RESID 93 (N): 0.821 ----- 0.947 ----- ----- 0.001 RESID 94 (Q): -2.077 -0.061 -0.119 -0.579 -0.609 0.016 RESID 95 (T): 1.002 0.125 2.538 -0.884 -0.519 0.611 RESID 96 (F): -3.918 -0.019 3.363 1.223 -1.247 0.185 RESID 97 (V): -6.375 0.000 1.746 0.427 -0.526 0.733 RESID 98 (R): -1.896 -0.468 2.185 -0.041 -3.183 0.153 RESID 99 (F): 1.525 -0.433 1.146 -0.068 -0.210 -0.640 RESID 100 (T): -0.556 0.164 1.323 -0.810 0.355 -0.030 RESID 101 (H): 0.419 -0.315 2.250 -0.471 0.248 -0.221 RESID 102 (S): -1.857 -0.052 1.623 0.686 0.550 0.599 RESID 103 (N): -4.780 0.034 2.469 0.087 -0.110 -0.369 RESID 104 (W): 0.938 -0.377 2.109 1.403 -2.280 0.207 RESID 105 (H): -0.625 0.516 1.672 0.416 0.792 0.088 RESID 106 (E): -1.822 -0.080 0.064 -1.152 0.545 -0.163 RESID 107 (T): 4.712 -0.112 1.242 0.889 0.125 0.196 RESID 108 (T): -1.440 0.076 1.758 0.393 2.898 -1.143 RESID 109 (D): ----- ----- 0.807 0.190 0.303 ----- RESID 110 (F): 1.600 0.559 1.321 -0.763 -0.087 0.576 RESID 111 (M): 3.619 -0.268 0.788 2.178 -0.099 0.491 RESID 112 (A): 0.306 -0.064 -0.357 -0.183 0.248 -0.023 RESID 113 (H): -1.135 0.162 0.205 1.633 -0.016 0.386 RESID 114 (C): -2.879 -0.229 0.657 -0.324 -0.068 0.297 RESID 115 (N): 1.730 0.172 1.990 1.534 0.596 0.639 RESID 116 (T): 2.111 0.352 1.238 0.075 -0.402 0.745 RESID 117 (K): -0.453 0.813 1.913 -2.169 -1.427 1.313 RESID 118 (W): -1.820 0.620 2.133 -0.427 1.225 0.842 RESID 119 (A): -5.113 -0.011 0.437 0.603 0.555 -0.402 RESID 120 (V): -6.703 ----- ----- ----- ----- -0.315 RESID 121 (F): ----- 0.854 0.217 1.863 0.381 ----- RESID 122 (L): 2.448 0.046 1.160 -0.360 -2.083 0.370 RESID 123 (L): 1.099 0.170 0.804 -0.484 -1.046 -0.021 RESID 124 (S): -1.559 0.389 1.039 -0.871 -0.750 -0.634 RESID 125 (L): -1.595 0.260 0.239 1.238 -1.297 -0.072 RESID 126 (K): -0.995 0.687 0.313 0.312 0.985 -0.079 RESID 127 (D): -0.300 0.080 2.318 0.547 -0.530 0.622 RESID 128 (A): 0.867 -0.334 1.713 0.267 -1.559 1.384 RESID 129 (L): -2.454 0.182 0.885 -1.656 -0.402 0.117 RESID 130 (E): -0.773 0.206 1.569 0.155 0.388 0.659 RESID 131 (I): -3.978 0.453 0.602 -0.725 -0.259 0.599 RESID 132 (G): 0.975 ----- -0.038 0.514 ----- -1.232 RESID 133 (K): 1.089 0.158 -1.678 0.362 1.082 -1.239 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 124 Average Difference: 0.980 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 136 Average Difference: -0.072 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.632 ppm Count: 128 Average Difference: -1.142 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 126 Average Difference: -0.112 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 117 Average Difference: 0.104 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 124 Average Difference: -0.045 +/- 0.656 ppm