For BMRB entry 18278: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.322 0.207 RESID 2 (G): CA 45.354 45.354 44.951 0.403 RESID 3 (V): N 118.483 118.483 119.562 -1.079 RESID 3 (V): HA 4.960 4.960 4.844 0.116 RESID 3 (V): C 173.461 173.461 173.590 -0.129 RESID 3 (V): CA 59.148 59.148 61.242 -2.094 RESID 3 (V): CB 34.592 34.592 33.694 0.898 RESID 3 (V): H 7.648 7.648 7.413 0.235 RESID 4 (Q): N 127.234 127.234 127.562 -0.328 RESID 4 (Q): HA 4.581 4.581 4.746 -0.165 RESID 4 (Q): C 174.306 174.306 173.789 0.517 RESID 4 (Q): CA 54.225 54.225 54.305 -0.080 RESID 4 (Q): CB 31.167 31.167 32.904 -1.737 RESID 4 (Q): H 8.249 8.249 8.964 -0.715 RESID 5 (V): N 125.759 125.759 123.033 2.726 RESID 5 (V): HA 4.567 4.567 5.241 -0.674 RESID 5 (V): C 175.967 175.967 175.149 0.818 RESID 5 (V): CA 61.836 61.836 60.162 1.674 RESID 5 (V): CB 32.677 32.677 34.231 -1.554 RESID 5 (V): H 8.686 8.686 8.537 0.149 RESID 6 (V): N 130.778 130.778 130.699 0.079 RESID 6 (V): HA 4.273 4.273 4.486 -0.213 RESID 6 (V): C 176.002 176.002 175.587 0.415 RESID 6 (V): CA 61.318 61.318 60.662 0.656 RESID 6 (V): CB 33.570 33.570 32.702 0.868 RESID 6 (V): H 9.349 9.349 8.799 0.550 RESID 7 (T): N 125.637 125.637 124.069 1.568 RESID 7 (T): HA 3.890 3.890 4.080 -0.190 RESID 7 (T): C 173.670 173.670 174.268 -0.598 RESID 7 (T): CA 66.707 66.707 64.987 1.720 RESID 7 (T): CB 68.545 68.545 69.190 -0.645 RESID 7 (T): H 8.977 8.977 8.751 0.226 RESID 8 (L): N 128.943 128.943 125.294 3.649 RESID 8 (L): HA 4.442 4.442 4.640 -0.198 RESID 8 (L): C 176.805 176.805 176.640 0.165 RESID 8 (L): CA 55.675 55.675 55.119 0.556 RESID 8 (L): CB 42.962 42.962 43.976 -1.014 RESID 8 (L): H 9.259 9.259 8.637 0.622 RESID 9 (A): N 122.590 122.590 121.916 0.674 RESID 9 (A): HA 4.464 4.464 4.649 -0.185 RESID 9 (A): C 175.507 175.507 176.076 -0.569 RESID 9 (A): CA 52.146 52.146 51.075 1.071 RESID 9 (A): CB 21.689 21.689 20.469 1.220 RESID 9 (A): H 8.184 8.184 8.036 0.148 RESID 10 (A): N 125.304 125.304 126.481 -1.177 RESID 10 (A): HA 4.087 4.087 4.112 -0.024 RESID 10 (A): C 178.701 178.701 176.892 1.809 RESID 10 (A): CA 53.174 53.174 52.945 0.229 RESID 10 (A): CB 19.651 19.651 19.255 0.397 RESID 10 (A): H 8.477 8.477 8.535 -0.058 RESID 11 (G): N 107.868 107.868 109.998 -2.130 RESID 11 (G): C 173.360 173.360 174.622 -1.262 RESID 11 (G): CA 44.119 44.119 45.186 -1.067 RESID 11 (G): H 8.526 8.526 8.074 0.452 RESID 12 (D): N 118.081 118.081 120.767 -2.686 RESID 12 (D): HA 4.164 4.164 4.500 -0.336 RESID 12 (D): C 176.548 176.548 176.920 -0.372 RESID 12 (D): CA 54.410 54.410 54.834 -0.424 RESID 12 (D): CB 39.421 39.421 41.428 -2.007 RESID 12 (D): H 8.060 8.060 7.981 0.079 RESID 13 (E): N 114.503 114.503 113.565 0.938 RESID 13 (E): HA 3.486 3.486 3.810 -0.324 RESID 13 (E): C 174.734 174.734 175.189 -0.455 RESID 13 (E): CA 57.388 57.388 57.471 -0.083 RESID 13 (E): CB 27.352 27.352 28.076 -0.725 RESID 13 (E): H 8.784 8.784 8.680 0.104 RESID 14 (A): N 118.545 118.545 118.945 -0.400 RESID 14 (A): HA 4.618 4.618 4.720 -0.102 RESID 14 (A): C 176.977 176.977 176.413 0.564 RESID 14 (A): CA 53.482 53.482 52.620 0.862 RESID 14 (A): CB 22.408 22.408 20.882 1.526 RESID 14 (A): H 8.340 8.340 8.048 0.292 RESID 15 (T): N 122.747 122.747 117.569 5.178 RESID 15 (T): HA 4.184 4.184 4.549 -0.365 RESID 15 (T): C 172.263 172.263 173.098 -0.835 RESID 15 (T): CA 61.843 61.843 62.531 -0.688 RESID 15 (T): CB 66.952 66.952 68.887 -1.935 RESID 15 (T): H 10.136 10.136 7.758 2.378 RESID 16 (Y): N 125.123 125.123 127.484 -2.361 RESID 16 (Y): HA 5.264 5.264 5.138 0.126 RESID 16 (Y): C 172.231 172.231 174.140 -1.909 RESID 16 (Y): CA 53.957 53.957 54.858 -0.901 RESID 16 (Y): CB 39.263 39.263 39.818 -0.555 RESID 16 (Y): H 8.079 8.079 8.520 -0.441 RESID 17 (P): HA 4.342 4.342 4.416 -0.074 RESID 17 (P): C 175.612 175.612 175.735 -0.123 RESID 17 (P): CA 62.666 62.666 62.815 -0.149 RESID 17 (P): CB 31.510 31.510 32.828 -1.318 RESID 18 (K): N 124.035 124.035 122.145 1.890 RESID 18 (K): HA 4.395 4.395 4.387 0.008 RESID 18 (K): C 175.708 175.708 176.914 -1.206 RESID 18 (K): CA 53.655 53.655 54.816 -1.161 RESID 18 (K): CB 34.005 34.005 34.121 -0.116 RESID 18 (K): H 8.493 8.493 8.291 0.202 RESID 19 (A): N 121.217 121.217 127.705 -6.488 RESID 19 (A): HA 3.825 3.825 4.266 -0.441 RESID 19 (A): C 179.360 179.360 178.069 1.291 RESID 19 (A): CA 53.439 53.439 53.175 0.264 RESID 19 (A): CB 17.655 17.655 17.938 -0.283 RESID 19 (A): H 8.181 8.181 8.595 -0.414 RESID 20 (G): N 110.511 110.511 113.726 -3.215 RESID 20 (G): CA 45.132 45.132 44.737 0.395 RESID 20 (G): H 8.970 8.970 9.138 -0.168 RESID 21 (Q): N 119.934 119.934 119.114 0.820 RESID 21 (Q): HA 4.502 4.502 4.767 -0.265 RESID 21 (Q): C 173.665 173.665 174.988 -1.323 RESID 21 (Q): CA 55.680 55.680 54.998 0.682 RESID 21 (Q): CB 30.357 30.357 31.404 -1.047 RESID 21 (Q): H 8.179 8.179 7.924 0.255 RESID 22 (V): N 121.184 121.184 120.719 0.465 RESID 22 (V): HA 4.321 4.321 4.279 0.042 RESID 22 (V): C 175.231 175.231 174.479 0.752 RESID 22 (V): CA 61.564 61.564 62.002 -0.438 RESID 22 (V): CB 32.961 32.961 31.366 1.595 RESID 22 (V): H 8.505 8.505 8.314 0.191 RESID 23 (A): N 128.534 128.534 130.777 -2.243 RESID 23 (A): HA 4.407 4.407 4.654 -0.247 RESID 23 (A): C 174.523 174.523 175.157 -0.634 RESID 23 (A): CA 50.295 50.295 50.021 0.274 RESID 23 (A): CB 20.451 20.451 21.990 -1.539 RESID 23 (A): H 8.429 8.429 8.978 -0.549 RESID 24 (V): N 120.915 120.915 122.893 -1.978 RESID 24 (V): HA 4.630 4.630 4.706 -0.076 RESID 24 (V): C 176.193 176.193 175.108 1.085 RESID 24 (V): CA 61.229 61.229 60.471 0.758 RESID 24 (V): CB 31.649 31.649 32.728 -1.079 RESID 24 (V): H 7.749 7.749 8.362 -0.613 RESID 25 (V): N 117.581 117.581 119.383 -1.802 RESID 25 (V): HA 5.753 5.753 4.975 0.778 RESID 25 (V): C 175.625 175.625 173.716 1.909 RESID 25 (V): CA 58.022 58.022 58.830 -0.808 RESID 25 (V): CB 35.799 35.799 36.016 -0.217 RESID 25 (V): H 9.470 9.470 9.040 0.430 RESID 26 (H): N 119.004 119.004 120.212 -1.208 RESID 26 (H): HA 5.708 5.708 5.027 0.681 RESID 26 (H): C 176.486 176.486 174.246 2.240 RESID 26 (H): CA 54.616 54.616 55.107 -0.491 RESID 26 (H): CB 35.532 35.532 32.425 3.107 RESID 26 (H): H 8.478 8.478 8.553 -0.075 RESID 27 (Y): N 117.362 117.362 123.107 -5.745 RESID 27 (Y): HA 6.388 6.388 5.648 0.740 RESID 27 (Y): C 173.969 173.969 174.462 -0.493 RESID 27 (Y): CA 56.104 56.104 55.339 0.765 RESID 27 (Y): CB 44.070 44.070 40.249 3.821 RESID 27 (Y): H 9.754 9.754 8.644 1.110 RESID 28 (T): N 116.185 116.185 119.780 -3.595 RESID 28 (T): HA 4.556 4.556 4.668 -0.112 RESID 28 (T): C 173.615 173.615 173.975 -0.360 RESID 28 (T): CA 63.145 63.145 61.720 1.425 RESID 28 (T): CB 72.780 72.780 72.175 0.605 RESID 28 (T): H 8.456 8.456 8.675 -0.219 RESID 29 (G): N 117.568 117.568 113.283 4.285 RESID 29 (G): C 171.481 171.481 173.267 -1.786 RESID 29 (G): CA 45.730 45.730 45.352 0.378 RESID 29 (G): H 9.447 9.447 8.631 0.816 RESID 30 (T): N 117.374 117.374 116.238 1.136 RESID 30 (T): HA 5.376 5.376 4.936 0.440 RESID 30 (T): C 175.178 175.178 173.021 2.157 RESID 30 (T): CA 59.426 59.426 61.718 -2.292 RESID 30 (T): CB 72.212 72.212 71.751 0.461 RESID 30 (T): H 9.227 9.227 7.496 1.731 RESID 31 (L): N 120.688 120.688 122.578 -1.890 RESID 31 (L): HA 4.649 4.649 4.471 0.178 RESID 31 (L): C 179.920 179.920 178.170 1.750 RESID 31 (L): CA 53.810 53.810 52.619 1.191 RESID 31 (L): CB 42.899 42.899 43.892 -0.993 RESID 31 (L): H 8.514 8.514 8.818 -0.304 RESID 32 (A): N 124.750 124.750 124.563 0.187 RESID 32 (A): HA 4.070 4.070 4.025 0.045 RESID 32 (A): C 178.198 178.198 177.863 0.335 RESID 32 (A): CA 55.131 55.131 54.604 0.527 RESID 32 (A): CB 18.443 18.443 18.785 -0.342 RESID 32 (A): H 9.561 9.561 8.848 0.713 RESID 33 (D): N 114.354 114.354 116.818 -2.464 RESID 33 (D): HA 4.406 4.406 4.578 -0.172 RESID 33 (D): C 177.251 177.251 177.295 -0.044 RESID 33 (D): CA 53.385 53.385 54.397 -1.012 RESID 33 (D): CB 40.030 40.030 40.758 -0.728 RESID 33 (D): H 7.722 7.722 7.896 -0.174 RESID 34 (G): N 108.394 108.394 107.824 0.570 RESID 34 (G): C 174.171 174.171 174.200 -0.029 RESID 34 (G): CA 44.757 44.757 44.802 -0.045 RESID 34 (G): H 8.201 8.201 7.761 0.440 RESID 35 (K): N 122.230 122.230 121.689 0.541 RESID 35 (K): HA 4.052 4.052 4.313 -0.261 RESID 35 (K): C 176.470 176.470 176.335 0.135 RESID 35 (K): CA 57.317 57.317 56.577 0.740 RESID 35 (K): CB 32.867 32.867 33.047 -0.180 RESID 35 (K): H 7.893 7.893 7.912 -0.019 RESID 36 (V): N 126.791 126.791 124.740 2.051 RESID 36 (V): HA 4.348 4.348 4.129 0.219 RESID 36 (V): C 177.051 177.051 175.479 1.572 RESID 36 (V): CA 62.220 62.220 62.774 -0.554 RESID 36 (V): CB 32.428 32.428 32.925 -0.497 RESID 36 (V): H 8.554 8.554 8.318 0.236 RESID 37 (F): N 123.931 123.931 124.798 -0.867 RESID 37 (F): HA 5.012 5.012 4.743 0.269 RESID 37 (F): C 174.494 174.494 174.982 -0.488 RESID 37 (F): CA 56.066 56.066 56.370 -0.304 RESID 37 (F): CB 40.607 40.607 41.957 -1.350 RESID 37 (F): H 8.161 8.161 8.398 -0.237 RESID 38 (D): N 118.725 118.725 121.775 -3.050 RESID 38 (D): HA 4.724 4.724 4.619 0.105 RESID 38 (D): C 174.312 174.312 175.823 -1.511 RESID 38 (D): CA 54.803 54.803 55.633 -0.830 RESID 38 (D): CB 44.024 44.024 41.355 2.669 RESID 38 (D): H 6.619 6.619 8.699 -2.080 RESID 39 (S): N 118.390 118.390 120.992 -2.602 RESID 39 (S): HA 4.612 4.612 5.001 -0.389 RESID 39 (S): C 174.710 174.710 174.359 0.351 RESID 39 (S): CA 56.661 56.661 56.806 -0.145 RESID 39 (S): CB 64.577 64.577 66.262 -1.685 RESID 39 (S): H 8.027 8.027 8.260 -0.233 RESID 40 (S): N 123.658 123.658 117.040 6.618 RESID 40 (S): HA 4.190 4.190 4.271 -0.081 RESID 40 (S): C 176.725 176.725 176.448 0.277 RESID 40 (S): CA 60.977 60.977 61.248 -0.271 RESID 40 (S): CB 61.868 61.868 62.766 -0.898 RESID 40 (S): H 8.106 8.106 8.729 -0.623 RESID 41 (R): N 123.343 123.343 120.207 3.136 RESID 41 (R): HA 3.540 3.540 3.966 -0.426 RESID 41 (R): C 179.389 179.389 178.563 0.826 RESID 41 (R): CA 59.159 59.159 58.614 0.545 RESID 41 (R): CB 29.044 29.044 28.995 0.049 RESID 41 (R): H 7.698 7.698 8.191 -0.493 RESID 42 (T): N 111.923 111.923 117.562 -5.639 RESID 42 (T): HA 3.912 3.912 4.068 -0.156 RESID 42 (T): C 175.726 175.726 175.693 0.033 RESID 42 (T): CA 64.426 64.426 65.264 -0.838 RESID 42 (T): CB 68.193 68.193 68.549 -0.355 RESID 42 (T): H 7.216 7.216 7.663 -0.447 RESID 43 (R): N 118.233 118.233 119.061 -0.828 RESID 43 (R): HA 4.323 4.323 4.512 -0.189 RESID 43 (R): C 177.438 177.438 176.146 1.292 RESID 43 (R): CA 57.424 57.424 55.137 2.287 RESID 43 (R): CB 31.451 31.451 30.403 1.048 RESID 43 (R): H 7.059 7.059 7.554 -0.495 RESID 44 (G): N 106.057 106.057 110.139 -4.082 RESID 44 (G): C 173.575 173.575 173.924 -0.349 RESID 44 (G): CA 45.915 45.915 46.042 -0.127 RESID 44 (G): H 7.674 7.674 8.072 -0.398 RESID 45 (K): N 118.236 118.236 120.498 -2.262 RESID 45 (K): HA 4.926 4.926 4.814 0.112 RESID 45 (K): C 172.669 172.669 173.901 -1.232 RESID 45 (K): CA 53.059 53.059 52.951 0.108 RESID 45 (K): CB 34.860 34.860 34.501 0.360 RESID 45 (K): H 7.296 7.296 7.685 -0.389 RESID 46 (P): HA 3.915 3.915 3.546 0.369 RESID 46 (P): C 174.215 174.215 175.709 -1.494 RESID 46 (P): CA 62.586 62.586 62.197 0.389 RESID 46 (P): CB 32.569 32.569 31.846 0.723 RESID 47 (F): N 123.712 123.712 123.652 0.060 RESID 47 (F): HA 4.851 4.851 4.708 0.143 RESID 47 (F): C 172.892 172.892 174.356 -1.464 RESID 47 (F): CA 56.991 56.991 57.560 -0.569 RESID 47 (F): CB 43.021 43.021 41.741 1.280 RESID 47 (F): H 9.201 9.201 8.707 0.494 RESID 48 (R): N 125.619 125.619 125.196 0.423 RESID 48 (R): HA 5.456 5.456 5.461 -0.005 RESID 48 (R): C 174.532 174.532 174.777 -0.245 RESID 48 (R): CA 53.663 53.663 54.359 -0.696 RESID 48 (R): CB 33.693 33.693 32.684 1.009 RESID 48 (R): H 7.440 7.440 8.111 -0.671 RESID 49 (F): N 117.234 117.234 116.161 1.073 RESID 49 (F): HA 4.659 4.659 4.873 -0.214 RESID 49 (F): C 171.727 171.727 173.478 -1.751 RESID 49 (F): CA 55.946 55.946 56.459 -0.513 RESID 49 (F): CB 41.513 41.513 41.471 0.042 RESID 49 (F): H 8.304 8.304 8.690 -0.386 RESID 50 (T): N 119.365 119.365 117.878 1.487 RESID 50 (T): HA 4.334 4.334 4.633 -0.299 RESID 50 (T): C 174.289 174.289 175.467 -1.178 RESID 50 (T): CA 62.216 62.216 62.995 -0.779 RESID 50 (T): CB 67.757 67.757 68.498 -0.741 RESID 50 (T): H 8.734 8.734 9.125 -0.391 RESID 51 (V): N 130.756 130.756 128.211 2.545 RESID 51 (V): HA 3.708 3.708 3.948 -0.240 RESID 51 (V): C 177.542 177.542 175.653 1.889 RESID 51 (V): CA 64.419 64.419 64.543 -0.124 RESID 51 (V): CB 31.663 31.663 30.118 1.545 RESID 51 (V): H 8.907 8.907 8.546 0.361 RESID 52 (G): N 116.129 116.129 114.882 1.247 RESID 52 (G): C 175.147 175.147 174.659 0.488 RESID 52 (G): CA 46.250 46.250 44.528 1.722 RESID 52 (G): H 9.582 9.582 8.417 1.165 RESID 53 (R): N 117.920 117.920 121.397 -3.477 RESID 53 (R): HA 4.619 4.619 4.490 0.129 RESID 53 (R): C 176.286 176.286 177.585 -1.299 RESID 53 (R): CA 54.222 54.222 55.545 -1.323 RESID 53 (R): CB 31.656 31.656 30.895 0.761 RESID 53 (R): H 7.971 7.971 8.213 -0.242 RESID 54 (G): N 112.121 112.121 108.037 4.084 RESID 54 (G): C 175.719 175.719 174.612 1.107 RESID 54 (G): CA 46.711 46.711 45.045 1.666 RESID 54 (G): H 8.908 8.908 8.711 0.197 RESID 55 (E): N 119.450 119.450 119.113 0.337 RESID 55 (E): HA 4.110 4.110 4.308 -0.198 RESID 55 (E): C 175.466 175.466 176.702 -1.236 RESID 55 (E): CA 57.513 57.513 57.057 0.456 RESID 55 (E): CB 30.838 30.838 30.115 0.723 RESID 55 (E): H 9.254 9.254 8.643 0.611 RESID 56 (V): N 108.923 108.923 115.146 -6.223 RESID 56 (V): HA 4.179 4.179 4.289 -0.110 RESID 56 (V): C 175.156 175.156 174.866 0.290 RESID 56 (V): CA 57.578 57.578 59.987 -2.409 RESID 56 (V): CB 35.813 35.813 33.253 2.560 RESID 56 (V): H 6.826 6.826 7.432 -0.606 RESID 57 (I): N 111.592 111.592 113.491 -1.899 RESID 57 (I): HA 3.800 3.800 4.271 -0.471 RESID 57 (I): C 177.148 177.148 176.830 0.318 RESID 57 (I): CA 61.852 61.852 60.074 1.778 RESID 57 (I): CB 38.236 38.236 39.427 -1.191 RESID 57 (I): H 7.224 7.224 7.876 -0.652 RESID 58 (R): N 124.810 124.810 122.568 2.242 RESID 58 (R): HA 4.074 4.074 3.903 0.171 RESID 58 (R): C 178.934 178.934 178.871 0.063 RESID 58 (R): CA 59.827 59.827 59.132 0.695 RESID 58 (R): CB 30.907 30.907 29.281 1.626 RESID 58 (R): H 8.722 8.722 8.540 0.182 RESID 59 (G): N 101.886 101.886 107.340 -5.454 RESID 59 (G): C 175.368 175.368 176.105 -0.737 RESID 59 (G): CA 47.926 47.926 47.291 0.635 RESID 59 (G): H 9.330 9.330 8.443 0.887 RESID 60 (W): N 119.582 119.582 121.477 -1.895 RESID 60 (W): HA 4.329 4.329 4.395 -0.066 RESID 60 (W): C 177.247 177.247 178.490 -1.243 RESID 60 (W): CA 59.463 59.463 59.677 -0.214 RESID 60 (W): CB 29.228 29.228 28.627 0.601 RESID 60 (W): H 7.419 7.419 7.939 -0.520 RESID 61 (D): N 121.099 121.099 119.328 1.771 RESID 61 (D): HA 4.727 4.727 4.490 0.237 RESID 61 (D): C 178.796 178.796 179.106 -0.310 RESID 61 (D): CA 58.373 58.373 58.050 0.323 RESID 61 (D): CB 41.372 41.372 40.636 0.736 RESID 61 (D): H 7.361 7.361 8.264 -0.903 RESID 62 (E): N 113.092 113.092 119.169 -6.077 RESID 62 (E): HA 4.181 4.181 4.170 0.011 RESID 62 (E): C 179.414 179.414 179.228 0.186 RESID 62 (E): CA 58.466 58.466 58.797 -0.331 RESID 62 (E): CB 30.332 30.332 29.634 0.698 RESID 62 (E): H 8.347 8.347 8.157 0.190 RESID 63 (G): N 108.077 108.077 108.520 -0.443 RESID 63 (G): C 175.101 175.101 177.010 -1.909 RESID 63 (G): CA 47.121 47.121 47.263 -0.142 RESID 63 (G): H 7.896 7.896 8.675 -0.779 RESID 64 (V): N 120.637 120.637 122.685 -2.048 RESID 64 (V): HA 3.760 3.760 3.679 0.081 RESID 64 (V): C 177.196 177.196 177.786 -0.590 RESID 64 (V): CA 65.704 65.704 65.754 -0.050 RESID 64 (V): CB 31.000 31.000 32.084 -1.084 RESID 64 (V): H 8.816 8.816 8.377 0.439 RESID 65 (A): N 116.848 116.848 122.444 -5.596 RESID 65 (A): HA 4.177 4.177 4.144 0.033 RESID 65 (A): C 177.710 177.710 178.417 -0.707 RESID 65 (A): CA 54.165 54.165 54.727 -0.562 RESID 65 (A): CB 18.466 18.466 18.847 -0.381 RESID 65 (A): H 6.552 6.552 7.796 -1.244 RESID 66 (Q): N 112.649 112.649 115.056 -2.407 RESID 66 (Q): HA 4.334 4.334 4.470 -0.136 RESID 66 (Q): C 175.697 175.697 175.458 0.239 RESID 66 (Q): CA 55.488 55.488 55.387 0.101 RESID 66 (Q): CB 30.108 30.108 28.974 1.134 RESID 66 (Q): H 7.134 7.134 7.890 -0.756 RESID 67 (M): N 122.493 122.493 120.457 2.036 RESID 67 (M): HA 4.816 4.816 4.864 -0.048 RESID 67 (M): C 171.954 171.954 174.908 -2.954 RESID 67 (M): CA 55.001 55.001 54.258 0.743 RESID 67 (M): CB 35.886 35.886 36.439 -0.553 RESID 67 (M): H 7.851 7.851 7.771 0.080 RESID 68 (S): N 107.708 107.708 114.628 -6.920 RESID 68 (S): HA 4.885 4.885 4.561 0.324 RESID 68 (S): C 176.173 176.173 174.455 1.718 RESID 68 (S): CA 54.627 54.627 55.913 -1.286 RESID 68 (S): CB 65.918 65.918 65.360 0.558 RESID 68 (S): H 8.108 8.108 8.195 -0.087 RESID 69 (V): N 120.074 120.074 122.299 -2.225 RESID 69 (V): HA 3.067 3.067 3.576 -0.509 RESID 69 (V): C 176.552 176.552 176.922 -0.370 RESID 69 (V): CA 67.002 67.002 65.105 1.897 RESID 69 (V): CB 31.681 31.681 30.370 1.311 RESID 69 (V): H 7.515 7.515 8.393 -0.878 RESID 70 (G): N 116.701 116.701 113.967 2.734 RESID 70 (G): C 173.809 173.809 173.523 0.286 RESID 70 (G): CA 44.335 44.335 45.349 -1.014 RESID 70 (G): H 8.870 8.870 8.496 0.374 RESID 71 (Q): N 123.501 123.501 120.184 3.317 RESID 71 (Q): HA 4.121 4.121 4.806 -0.685 RESID 71 (Q): C 174.178 174.178 174.092 0.086 RESID 71 (Q): CA 55.600 55.600 54.704 0.896 RESID 71 (Q): CB 30.488 30.488 31.826 -1.338 RESID 71 (Q): H 8.669 8.669 7.884 0.785 RESID 72 (R): N 124.017 124.017 126.010 -1.993 RESID 72 (R): HA 5.578 5.578 5.130 0.448 RESID 72 (R): C 175.528 175.528 174.107 1.421 RESID 72 (R): CA 53.827 53.827 54.464 -0.637 RESID 72 (R): CB 33.646 33.646 33.573 0.073 RESID 72 (R): H 8.636 8.636 8.785 -0.149 RESID 73 (A): N 130.252 130.252 127.961 2.291 RESID 73 (A): HA 5.175 5.175 5.017 0.158 RESID 73 (A): C 174.432 174.432 174.539 -0.107 RESID 73 (A): CA 50.938 50.938 51.098 -0.160 RESID 73 (A): CB 23.525 23.525 23.520 0.005 RESID 73 (A): H 9.802 9.802 9.195 0.607 RESID 74 (K): N 119.717 119.717 120.365 -0.648 RESID 74 (K): HA 5.356 5.356 4.960 0.396 RESID 74 (K): C 175.189 175.189 175.413 -0.224 RESID 74 (K): CA 54.725 54.725 55.127 -0.402 RESID 74 (K): CB 33.942 33.942 34.369 -0.427 RESID 74 (K): H 9.201 9.201 8.555 0.646 RESID 75 (L): N 125.450 125.450 127.620 -2.170 RESID 75 (L): HA 5.272 5.272 5.064 0.208 RESID 75 (L): C 176.418 176.418 174.870 1.548 RESID 75 (L): CA 53.268 53.268 53.586 -0.318 RESID 75 (L): CB 43.546 43.546 43.879 -0.333 RESID 75 (L): H 9.574 9.574 8.697 0.877 RESID 76 (V): N 126.441 126.441 127.539 -1.098 RESID 76 (V): HA 4.704 4.704 5.068 -0.364 RESID 76 (V): C 177.045 177.045 174.716 2.329 RESID 76 (V): CA 62.353 62.353 59.894 2.459 RESID 76 (V): CB 32.334 32.334 32.408 -0.074 RESID 76 (V): H 9.124 9.124 8.824 0.300 RESID 77 (C): N 126.617 126.617 126.814 -0.197 RESID 77 (C): HA 4.996 4.996 5.463 -0.467 RESID 77 (C): C 173.221 173.221 173.658 -0.437 RESID 77 (C): CA 57.753 57.753 54.798 2.955 RESID 77 (C): CB 29.787 29.787 31.066 -1.279 RESID 77 (C): H 9.649 9.649 9.064 0.585 RESID 78 (S): N 120.981 120.981 116.393 4.588 RESID 78 (S): HA 4.658 4.658 4.789 -0.131 RESID 78 (S): C 172.804 172.804 174.470 -1.666 RESID 78 (S): CA 58.055 58.055 56.520 1.536 RESID 78 (S): CB 62.088 62.088 63.715 -1.627 RESID 78 (S): H 8.649 8.649 8.580 0.069 RESID 79 (P): HA 4.387 4.387 4.328 0.059 RESID 79 (P): C 179.963 179.963 178.000 1.963 RESID 79 (P): CA 66.459 66.459 65.146 1.313 RESID 79 (P): CB 31.261 31.261 31.761 -0.500 RESID 80 (D): N 115.842 115.842 118.552 -2.710 RESID 80 (D): HA 4.361 4.361 4.422 -0.061 RESID 80 (D): C 176.421 176.421 176.263 0.158 RESID 80 (D): CA 56.142 56.142 56.331 -0.189 RESID 80 (D): CB 39.358 39.358 40.351 -0.993 RESID 80 (D): H 8.806 8.806 8.666 0.140 RESID 81 (Y): N 122.100 122.100 117.616 4.484 RESID 81 (Y): HA 4.338 4.338 4.553 -0.215 RESID 81 (Y): C 173.349 173.349 173.674 -0.325 RESID 81 (Y): CA 57.877 57.877 56.597 1.280 RESID 81 (Y): CB 38.114 38.114 38.749 -0.635 RESID 81 (Y): H 8.176 8.176 7.565 0.611 RESID 82 (A): N 125.509 125.509 120.857 4.652 RESID 82 (A): HA 4.376 4.376 4.373 0.003 RESID 82 (A): C 175.937 175.937 175.865 0.072 RESID 82 (A): CA 52.187 52.187 51.062 1.125 RESID 82 (A): CB 18.889 18.889 20.367 -1.478 RESID 82 (A): H 7.762 7.762 7.446 0.316 RESID 83 (Y): N 122.420 122.420 117.406 5.014 RESID 83 (Y): HA 4.533 4.533 4.534 -0.001 RESID 83 (Y): C 176.565 176.565 175.999 0.566 RESID 83 (Y): CA 59.098 59.098 55.537 3.561 RESID 83 (Y): CB 38.043 38.043 36.550 1.493 RESID 83 (Y): H 9.456 9.456 7.713 1.743 RESID 84 (G): N 108.224 108.224 109.112 -0.888 RESID 84 (G): C 175.473 175.473 175.802 -0.329 RESID 84 (G): CA 46.650 46.650 46.233 0.417 RESID 84 (G): H 8.547 8.547 8.199 0.348 RESID 85 (S): HA 4.160 4.160 4.201 -0.041 RESID 85 (S): C 176.922 176.922 176.503 0.419 RESID 85 (S): CA 60.148 60.148 61.498 -1.350 RESID 85 (S): CB 62.896 62.896 63.094 -0.199 RESID 86 (R): N 120.244 120.244 121.920 -1.676 RESID 86 (R): HA 4.182 4.182 4.126 0.056 RESID 86 (R): C 179.197 179.197 177.618 1.579 RESID 86 (R): CA 57.775 57.775 57.036 0.739 RESID 86 (R): CB 31.076 31.076 30.279 0.797 RESID 86 (R): H 8.271 8.271 8.272 -0.001 RESID 87 (G): N 103.692 103.692 107.497 -3.805 RESID 87 (G): C 171.392 171.392 173.642 -2.250 RESID 87 (G): CA 44.843 44.843 45.049 -0.206 RESID 87 (G): H 7.310 7.310 7.549 -0.239 RESID 88 (H): N 121.475 121.475 117.648 3.827 RESID 88 (H): HA 5.031 5.031 4.956 0.075 RESID 88 (H): C 172.580 172.580 173.072 -0.492 RESID 88 (H): CA 52.993 52.993 54.641 -1.648 RESID 88 (H): CB 32.780 32.780 32.950 -0.170 RESID 88 (H): H 8.710 8.710 8.173 0.537 RESID 89 (P): HA 4.089 4.089 4.470 -0.381 RESID 89 (P): CA 65.056 65.056 64.224 0.832 RESID 89 (P): CB 31.815 31.815 31.238 0.577 RESID 90 (G): C 174.040 174.040 174.137 -0.097 RESID 90 (G): CA 45.182 45.182 45.620 -0.438 RESID 91 (V): N 119.243 119.243 118.414 0.829 RESID 91 (V): HA 4.118 4.118 4.679 -0.561 RESID 91 (V): C 174.478 174.478 175.129 -0.651 RESID 91 (V): CA 64.294 64.294 62.960 1.334 RESID 91 (V): CB 35.916 35.916 34.702 1.214 RESID 91 (V): H 8.206 8.206 7.727 0.479 RESID 92 (I): N 119.119 119.119 119.263 -0.144 RESID 92 (I): HA 4.466 4.466 4.533 -0.067 RESID 92 (I): C 174.440 174.440 173.822 0.618 RESID 92 (I): CA 56.215 56.215 58.054 -1.839 RESID 92 (I): CB 40.820 40.820 41.547 -0.727 RESID 92 (I): H 8.366 8.366 7.975 0.391 RESID 93 (P): HA 4.676 4.676 4.751 -0.075 RESID 93 (P): CA 62.002 62.002 61.141 0.861 RESID 93 (P): CB 31.192 31.192 31.285 -0.093 RESID 94 (P): HA 3.691 3.691 4.258 -0.567 RESID 94 (P): C 176.019 176.019 175.993 0.026 RESID 94 (P): CA 63.639 63.639 63.017 0.622 RESID 94 (P): CB 33.189 33.189 31.326 1.863 RESID 95 (N): N 116.901 116.901 117.835 -0.934 RESID 95 (N): HA 3.885 3.885 4.240 -0.355 RESID 95 (N): C 173.385 173.385 173.549 -0.164 RESID 95 (N): CA 54.406 54.406 54.401 0.005 RESID 95 (N): CB 37.300 37.300 36.275 1.025 RESID 95 (N): H 8.160 8.160 8.579 -0.419 RESID 96 (A): N 121.349 121.349 121.889 -0.540 RESID 96 (A): HA 4.340 4.340 4.667 -0.327 RESID 96 (A): C 177.043 177.043 176.320 0.723 RESID 96 (A): CA 52.634 52.634 50.651 1.983 RESID 96 (A): CB 20.669 20.669 22.229 -1.560 RESID 96 (A): H 7.767 7.767 7.449 0.318 RESID 97 (T): N 121.606 121.606 117.023 4.583 RESID 97 (T): HA 4.594 4.594 4.143 0.451 RESID 97 (T): C 175.012 175.012 174.323 0.689 RESID 97 (T): CA 63.269 63.269 64.012 -0.743 RESID 97 (T): CB 69.280 69.280 69.202 0.078 RESID 97 (T): H 8.451 8.451 8.347 0.104 RESID 98 (L): N 128.165 128.165 124.917 3.248 RESID 98 (L): HA 4.839 4.839 4.580 0.259 RESID 98 (L): C 175.060 175.060 174.974 0.086 RESID 98 (L): CA 53.303 53.303 53.755 -0.452 RESID 98 (L): CB 45.999 45.999 45.879 0.120 RESID 98 (L): H 8.568 8.568 8.564 0.004 RESID 99 (T): N 117.629 117.629 117.774 -0.145 RESID 99 (T): HA 5.217 5.217 4.986 0.231 RESID 99 (T): C 173.189 173.189 173.560 -0.371 RESID 99 (T): CA 61.960 61.960 61.803 0.157 RESID 99 (T): CB 69.970 69.970 69.522 0.448 RESID 99 (T): H 8.275 8.275 8.350 -0.075 RESID 100 (F): N 123.058 123.058 127.175 -4.117 RESID 100 (F): HA 5.602 5.602 5.339 0.263 RESID 100 (F): C 173.902 173.902 175.958 -2.056 RESID 100 (F): CA 55.638 55.638 56.845 -1.207 RESID 100 (F): CB 42.687 42.687 40.774 1.913 RESID 100 (F): H 9.451 9.451 9.377 0.074 RESID 101 (D): N 125.593 125.593 125.737 -0.144 RESID 101 (D): HA 5.063 5.063 4.923 0.140 RESID 101 (D): C 176.641 176.641 175.772 0.869 RESID 101 (D): CA 53.325 53.325 55.251 -1.926 RESID 101 (D): CB 41.970 41.970 41.217 0.753 RESID 101 (D): H 8.813 8.813 9.049 -0.236 RESID 102 (V): N 127.441 127.441 124.847 2.594 RESID 102 (V): HA 5.001 5.001 4.769 0.232 RESID 102 (V): C 172.994 172.994 174.526 -1.532 RESID 102 (V): CA 61.143 61.143 61.095 0.048 RESID 102 (V): CB 35.199 35.199 33.934 1.265 RESID 102 (V): H 9.562 9.562 8.807 0.755 RESID 103 (E): N 127.690 127.690 127.936 -0.246 RESID 103 (E): HA 5.294 5.294 5.029 0.265 RESID 103 (E): C 175.255 175.255 175.223 0.032 RESID 103 (E): CA 53.860 53.860 54.240 -0.380 RESID 103 (E): CB 33.796 33.796 33.206 0.590 RESID 103 (E): H 9.073 9.073 8.656 0.417 RESID 104 (L): N 127.496 127.496 128.689 -1.193 RESID 104 (L): HA 4.649 4.649 4.183 0.466 RESID 104 (L): C 174.583 174.583 175.709 -1.126 RESID 104 (L): CA 54.245 54.245 55.786 -1.542 RESID 104 (L): CB 41.304 41.304 41.770 -0.466 RESID 104 (L): H 8.392 8.392 8.944 -0.552 RESID 105 (L): N 129.426 129.426 128.425 1.001 RESID 105 (L): HA 4.190 4.190 4.575 -0.385 RESID 105 (L): C 177.789 177.789 176.485 1.304 RESID 105 (L): CA 57.198 57.198 55.274 1.924 RESID 105 (L): CB 42.676 42.676 43.471 -0.795 RESID 105 (L): H 9.122 9.122 9.013 0.109 RESID 106 (R): N 111.747 111.747 113.854 -2.107 RESID 106 (R): HA 4.344 4.344 4.438 -0.094 RESID 106 (R): C 172.331 172.331 173.355 -1.024 RESID 106 (R): CA 55.556 55.556 55.670 -0.114 RESID 106 (R): CB 33.157 33.157 32.455 0.702 RESID 106 (R): H 7.540 7.540 7.827 -0.287 RESID 107 (V): N 119.614 119.614 120.711 -1.097 RESID 107 (V): HA 4.839 4.839 4.432 0.407 RESID 107 (V): C 175.030 175.030 174.308 0.722 RESID 107 (V): CA 60.719 60.719 60.072 0.647 RESID 107 (V): CB 34.091 34.091 34.450 -0.359 RESID 107 (V): H 8.075 8.075 8.463 -0.388 N HA C CA CB H RESID 3 (V): -1.079 0.116 -0.129 -2.094 0.898 0.235 RESID 4 (Q): -0.328 -0.165 0.517 -0.080 -1.737 -0.715 RESID 5 (V): 2.726 -0.674 0.818 1.674 -1.554 0.149 RESID 6 (V): 0.079 -0.213 0.415 0.656 0.868 0.550 RESID 7 (T): 1.568 -0.190 -0.598 1.720 -0.645 0.226 RESID 8 (L): 3.649 -0.198 0.165 0.556 -1.014 0.622 RESID 9 (A): 0.674 -0.185 -0.569 1.071 1.220 0.148 RESID 10 (A): -1.177 -0.024 1.809 0.229 0.397 -0.058 RESID 11 (G): -2.130 ----- -1.262 -1.067 ----- 0.452 RESID 12 (D): -2.686 -0.336 -0.372 -0.424 -2.007 0.079 RESID 13 (E): 0.938 -0.324 -0.455 -0.083 -0.725 0.104 RESID 14 (A): -0.400 -0.102 0.564 0.862 1.526 0.292 RESID 15 (T): 5.178 -0.365 -0.835 -0.688 -1.935 2.378 RESID 16 (Y): -2.361 0.126 -1.909 -0.901 -0.555 -0.441 RESID 17 (P): ----- -0.074 -0.123 -0.149 -1.318 ----- RESID 18 (K): 1.890 0.008 -1.206 -1.161 -0.116 0.202 RESID 19 (A): -6.488 -0.441 1.291 0.264 -0.283 -0.414 RESID 20 (G): -3.215 ----- ----- 0.395 ----- -0.168 RESID 21 (Q): 0.820 -0.265 -1.323 0.682 -1.047 0.255 RESID 22 (V): 0.465 0.042 0.752 -0.438 1.595 0.191 RESID 23 (A): -2.243 -0.247 -0.634 0.274 -1.539 -0.549 RESID 24 (V): -1.978 -0.076 1.085 0.758 -1.079 -0.613 RESID 25 (V): -1.802 0.778 1.909 -0.808 -0.217 0.430 RESID 26 (H): -1.208 0.681 2.240 -0.491 3.107 -0.075 RESID 27 (Y): -5.745 0.740 -0.493 0.765 3.821 1.110 RESID 28 (T): -3.595 -0.112 -0.360 1.425 0.605 -0.219 RESID 29 (G): 4.285 ----- -1.786 0.378 ----- 0.816 RESID 30 (T): 1.136 0.440 2.157 -2.292 0.461 1.731 RESID 31 (L): -1.890 0.178 1.750 1.191 -0.993 -0.304 RESID 32 (A): 0.187 0.045 0.335 0.527 -0.342 0.713 RESID 33 (D): -2.464 -0.172 -0.044 -1.012 -0.728 -0.174 RESID 34 (G): 0.570 ----- -0.029 -0.045 ----- 0.440 RESID 35 (K): 0.541 -0.261 0.135 0.740 -0.180 -0.019 RESID 36 (V): 2.051 0.219 1.572 -0.554 -0.497 0.236 RESID 37 (F): -0.867 0.269 -0.488 -0.304 -1.350 -0.237 RESID 38 (D): -3.050 0.105 -1.511 -0.830 2.669 -2.080 RESID 39 (S): -2.602 -0.389 0.351 -0.145 -1.685 -0.233 RESID 40 (S): 6.618 -0.081 0.277 -0.271 -0.898 -0.623 RESID 41 (R): 3.136 -0.426 0.826 0.545 0.049 -0.493 RESID 42 (T): -5.639 -0.156 0.033 -0.838 -0.355 -0.447 RESID 43 (R): -0.828 -0.189 1.292 2.287 1.048 -0.495 RESID 44 (G): -4.082 ----- -0.349 -0.127 ----- -0.398 RESID 45 (K): -2.262 0.112 -1.232 0.108 0.360 -0.389 RESID 46 (P): ----- 0.369 -1.494 0.389 0.723 ----- RESID 47 (F): 0.060 0.143 -1.464 -0.569 1.280 0.494 RESID 48 (R): 0.423 -0.005 -0.245 -0.696 1.009 -0.671 RESID 49 (F): 1.073 -0.214 -1.751 -0.513 0.042 -0.386 RESID 50 (T): 1.487 -0.299 -1.178 -0.779 -0.741 -0.391 RESID 51 (V): 2.545 -0.240 1.889 -0.124 1.545 0.361 RESID 52 (G): 1.247 ----- 0.488 1.722 ----- 1.165 RESID 53 (R): -3.477 0.129 -1.299 -1.323 0.761 -0.242 RESID 54 (G): 4.084 ----- 1.107 1.666 ----- 0.197 RESID 55 (E): 0.337 -0.198 -1.236 0.456 0.723 0.611 RESID 56 (V): -6.223 -0.110 0.290 -2.409 2.560 -0.606 RESID 57 (I): -1.899 -0.471 0.318 1.778 -1.191 -0.652 RESID 58 (R): 2.242 0.171 0.063 0.695 1.626 0.182 RESID 59 (G): -5.454 ----- -0.737 0.635 ----- 0.887 RESID 60 (W): -1.895 -0.066 -1.243 -0.214 0.601 -0.520 RESID 61 (D): 1.771 0.237 -0.310 0.323 0.736 -0.903 RESID 62 (E): -6.077 0.011 0.186 -0.331 0.698 0.190 RESID 63 (G): -0.443 ----- -1.909 -0.142 ----- -0.779 RESID 64 (V): -2.048 0.081 -0.590 -0.050 -1.084 0.439 RESID 65 (A): -5.596 0.033 -0.707 -0.562 -0.381 -1.244 RESID 66 (Q): -2.407 -0.136 0.239 0.101 1.134 -0.756 RESID 67 (M): 2.036 -0.048 -2.954 0.743 -0.553 0.080 RESID 68 (S): -6.920 0.324 1.718 -1.286 0.558 -0.087 RESID 69 (V): -2.225 -0.509 -0.370 1.897 1.311 -0.878 RESID 70 (G): 2.734 ----- 0.286 -1.014 ----- 0.374 RESID 71 (Q): 3.317 -0.685 0.086 0.896 -1.338 0.785 RESID 72 (R): -1.993 0.448 1.421 -0.637 0.073 -0.149 RESID 73 (A): 2.291 0.158 -0.107 -0.160 0.005 0.607 RESID 74 (K): -0.648 0.396 -0.224 -0.402 -0.427 0.646 RESID 75 (L): -2.170 0.208 1.548 -0.318 -0.333 0.877 RESID 76 (V): -1.098 -0.364 2.329 2.459 -0.074 0.300 RESID 77 (C): -0.197 -0.467 -0.437 2.955 -1.279 0.585 RESID 78 (S): 4.588 -0.131 -1.666 1.536 -1.627 0.069 RESID 79 (P): ----- 0.059 1.963 1.313 -0.500 ----- RESID 80 (D): -2.710 -0.061 0.158 -0.189 -0.993 0.140 RESID 81 (Y): 4.484 -0.215 -0.325 1.280 -0.635 0.611 RESID 82 (A): 4.652 0.003 0.072 1.125 -1.478 0.316 RESID 83 (Y): 5.014 -0.001 0.566 3.561 1.493 1.743 RESID 84 (G): -0.888 ----- -0.329 0.417 ----- 0.348 RESID 85 (S): ----- -0.041 0.419 -1.350 -0.199 ----- RESID 86 (R): -1.676 0.056 1.579 0.739 0.797 -0.001 RESID 87 (G): -3.805 ----- -2.250 -0.206 ----- -0.239 RESID 88 (H): 3.827 0.075 -0.492 -1.648 -0.170 0.537 RESID 89 (P): ----- -0.381 ----- 0.832 0.577 ----- RESID 90 (G): ----- ----- -0.097 -0.438 ----- ----- RESID 91 (V): 0.829 -0.561 -0.651 1.334 1.214 0.479 RESID 92 (I): -0.144 -0.067 0.618 -1.839 -0.727 0.391 RESID 93 (P): ----- -0.075 ----- 0.861 -0.093 ----- RESID 94 (P): ----- -0.567 0.026 0.622 1.863 ----- RESID 95 (N): -0.934 -0.355 -0.164 0.005 1.025 -0.419 RESID 96 (A): -0.540 -0.327 0.723 1.983 -1.560 0.318 RESID 97 (T): 4.583 0.451 0.689 -0.743 0.078 0.104 RESID 98 (L): 3.248 0.259 0.086 -0.452 0.120 0.004 RESID 99 (T): -0.145 0.231 -0.371 0.157 0.448 -0.075 RESID 100 (F): -4.117 0.263 -2.056 -1.207 1.913 0.074 RESID 101 (D): -0.144 0.140 0.869 -1.926 0.753 -0.236 RESID 102 (V): 2.594 0.232 -1.532 0.048 1.265 0.755 RESID 103 (E): -0.246 0.265 0.032 -0.380 0.590 0.417 RESID 104 (L): -1.193 0.466 -1.126 -1.542 -0.466 -0.552 RESID 105 (L): 1.001 -0.385 1.304 1.924 -0.795 0.109 RESID 106 (R): -2.107 -0.094 -1.024 -0.114 0.702 -0.287 RESID 107 (V): -1.097 0.407 0.722 0.647 -0.359 -0.388 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 97 Average Difference: 0.347 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 120 Average Difference: 0.020 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 103 Average Difference: 0.036 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 106 Average Difference: -0.134 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 92 Average Difference: -0.077 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 97 Average Difference: -0.072 +/- 0.630 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.322 0.207 RESID 2 (G): CA 45.354 45.354 45.130 0.224 RESID 3 (V): N 118.483 118.483 119.328 -0.845 RESID 3 (V): HA 4.960 4.960 4.889 0.071 RESID 3 (V): C 173.461 173.461 173.666 -0.205 RESID 3 (V): CA 59.148 59.148 60.687 -1.539 RESID 3 (V): CB 34.592 34.592 33.998 0.594 RESID 3 (V): H 7.648 7.648 7.370 0.278 RESID 4 (Q): N 127.234 127.234 127.211 0.023 RESID 4 (Q): HA 4.581 4.581 4.734 -0.153 RESID 4 (Q): C 174.306 174.306 173.910 0.396 RESID 4 (Q): CA 54.225 54.225 54.247 -0.022 RESID 4 (Q): CB 31.167 31.167 32.898 -1.731 RESID 4 (Q): H 8.249 8.249 8.907 -0.658 RESID 5 (V): N 125.759 125.759 122.958 2.801 RESID 5 (V): HA 4.567 4.567 5.132 -0.565 RESID 5 (V): C 175.967 175.967 175.239 0.728 RESID 5 (V): CA 61.836 61.836 60.134 1.702 RESID 5 (V): CB 32.677 32.677 34.087 -1.410 RESID 5 (V): H 8.686 8.686 8.538 0.148 RESID 6 (V): N 130.778 130.778 130.942 -0.164 RESID 6 (V): HA 4.273 4.273 4.431 -0.158 RESID 6 (V): C 176.002 176.002 175.610 0.392 RESID 6 (V): CA 61.318 61.318 60.691 0.627 RESID 6 (V): CB 33.570 33.570 32.060 1.510 RESID 6 (V): H 9.349 9.349 8.930 0.419 RESID 7 (T): N 125.637 125.637 123.969 1.668 RESID 7 (T): HA 3.890 3.890 4.042 -0.152 RESID 7 (T): C 173.670 173.670 174.169 -0.499 RESID 7 (T): CA 66.707 66.707 65.047 1.660 RESID 7 (T): CB 68.545 68.545 68.942 -0.397 RESID 7 (T): H 8.977 8.977 8.752 0.225 RESID 8 (L): N 128.943 128.943 127.503 1.440 RESID 8 (L): HA 4.442 4.442 4.560 -0.118 RESID 8 (L): C 176.805 176.805 176.588 0.217 RESID 8 (L): CA 55.675 55.675 55.250 0.425 RESID 8 (L): CB 42.962 42.962 43.288 -0.327 RESID 8 (L): H 9.259 9.259 8.712 0.547 RESID 9 (A): N 122.590 122.590 121.119 1.471 RESID 9 (A): HA 4.464 4.464 4.656 -0.192 RESID 9 (A): C 175.507 175.507 175.882 -0.375 RESID 9 (A): CA 52.146 52.146 51.046 1.100 RESID 9 (A): CB 21.689 21.689 20.812 0.877 RESID 9 (A): H 8.184 8.184 7.968 0.216 RESID 10 (A): N 125.304 125.304 126.251 -0.947 RESID 10 (A): HA 4.087 4.087 4.125 -0.038 RESID 10 (A): C 178.701 178.701 176.735 1.966 RESID 10 (A): CA 53.174 53.174 52.984 0.189 RESID 10 (A): CB 19.651 19.651 19.295 0.356 RESID 10 (A): H 8.477 8.477 8.630 -0.153 RESID 11 (G): N 107.868 107.868 109.238 -1.370 RESID 11 (G): C 173.360 173.360 174.615 -1.255 RESID 11 (G): CA 44.119 44.119 45.279 -1.160 RESID 11 (G): H 8.526 8.526 8.048 0.478 RESID 12 (D): N 118.081 118.081 121.102 -3.021 RESID 12 (D): HA 4.164 4.164 4.510 -0.346 RESID 12 (D): C 176.548 176.548 176.822 -0.274 RESID 12 (D): CA 54.410 54.410 54.618 -0.208 RESID 12 (D): CB 39.421 39.421 41.436 -2.015 RESID 12 (D): H 8.060 8.060 8.184 -0.124 RESID 13 (E): N 114.503 114.503 115.796 -1.293 RESID 13 (E): HA 3.486 3.486 3.888 -0.402 RESID 13 (E): C 174.734 174.734 175.345 -0.611 RESID 13 (E): CA 57.388 57.388 57.750 -0.362 RESID 13 (E): CB 27.352 27.352 28.188 -0.836 RESID 13 (E): H 8.784 8.784 8.621 0.163 RESID 14 (A): N 118.545 118.545 119.469 -0.924 RESID 14 (A): HA 4.618 4.618 4.708 -0.090 RESID 14 (A): C 176.977 176.977 176.376 0.601 RESID 14 (A): CA 53.482 53.482 52.720 0.762 RESID 14 (A): CB 22.408 22.408 20.762 1.646 RESID 14 (A): H 8.340 8.340 8.031 0.309 RESID 15 (T): N 122.747 122.747 117.677 5.070 RESID 15 (T): HA 4.184 4.184 4.659 -0.475 RESID 15 (T): C 172.263 172.263 173.038 -0.775 RESID 15 (T): CA 61.843 61.843 62.501 -0.658 RESID 15 (T): CB 66.952 66.952 67.940 -0.988 RESID 15 (T): H 10.136 10.136 7.803 2.333 RESID 16 (Y): N 125.123 125.123 127.638 -2.515 RESID 16 (Y): HA 5.264 5.264 5.119 0.145 RESID 16 (Y): C 172.231 172.231 174.354 -2.123 RESID 16 (Y): CA 53.957 53.957 55.009 -1.052 RESID 16 (Y): CB 39.263 39.263 39.888 -0.625 RESID 16 (Y): H 8.079 8.079 8.257 -0.178 RESID 17 (P): HA 4.342 4.342 4.419 -0.077 RESID 17 (P): C 175.612 175.612 176.090 -0.478 RESID 17 (P): CA 62.666 62.666 62.810 -0.144 RESID 17 (P): CB 31.510 31.510 32.561 -1.051 RESID 18 (K): N 124.035 124.035 123.890 0.145 RESID 18 (K): HA 4.395 4.395 4.322 0.073 RESID 18 (K): C 175.708 175.708 176.969 -1.261 RESID 18 (K): CA 53.655 53.655 54.994 -1.339 RESID 18 (K): CB 34.005 34.005 34.151 -0.146 RESID 18 (K): H 8.493 8.493 8.460 0.033 RESID 19 (A): N 121.217 121.217 127.062 -5.845 RESID 19 (A): HA 3.825 3.825 4.294 -0.469 RESID 19 (A): C 179.360 179.360 178.336 1.024 RESID 19 (A): CA 53.439 53.439 53.171 0.268 RESID 19 (A): CB 17.655 17.655 17.970 -0.315 RESID 19 (A): H 8.181 8.181 8.570 -0.389 RESID 20 (G): N 110.511 110.511 112.205 -1.694 RESID 20 (G): CA 45.132 45.132 44.835 0.297 RESID 20 (G): H 8.970 8.970 8.873 0.097 RESID 21 (Q): N 119.934 119.934 119.983 -0.049 RESID 21 (Q): HA 4.502 4.502 4.476 0.026 RESID 21 (Q): C 173.665 173.665 174.245 -0.580 RESID 21 (Q): CA 55.680 55.680 55.395 0.285 RESID 21 (Q): CB 30.357 30.357 30.951 -0.594 RESID 21 (Q): H 8.179 8.179 8.005 0.174 RESID 22 (V): N 121.184 121.184 120.296 0.888 RESID 22 (V): HA 4.321 4.321 4.474 -0.153 RESID 22 (V): C 175.231 175.231 173.552 1.679 RESID 22 (V): CA 61.564 61.564 60.329 1.235 RESID 22 (V): CB 32.961 32.961 33.419 -0.459 RESID 22 (V): H 8.505 8.505 8.223 0.282 RESID 23 (A): N 128.534 128.534 130.969 -2.435 RESID 23 (A): HA 4.407 4.407 4.572 -0.165 RESID 23 (A): C 174.523 174.523 174.757 -0.234 RESID 23 (A): CA 50.295 50.295 50.404 -0.109 RESID 23 (A): CB 20.451 20.451 22.839 -2.388 RESID 23 (A): H 8.429 8.429 8.959 -0.530 RESID 24 (V): N 120.915 120.915 122.388 -1.473 RESID 24 (V): HA 4.630 4.630 4.787 -0.157 RESID 24 (V): C 176.193 176.193 175.010 1.183 RESID 24 (V): CA 61.229 61.229 60.131 1.098 RESID 24 (V): CB 31.649 31.649 33.229 -1.580 RESID 24 (V): H 7.749 7.749 8.334 -0.585 RESID 25 (V): N 117.581 117.581 120.632 -3.051 RESID 25 (V): HA 5.753 5.753 4.884 0.869 RESID 25 (V): C 175.625 175.625 173.686 1.939 RESID 25 (V): CA 58.022 58.022 59.091 -1.069 RESID 25 (V): CB 35.799 35.799 36.080 -0.281 RESID 25 (V): H 9.470 9.470 8.858 0.612 RESID 26 (H): N 119.004 119.004 119.772 -0.768 RESID 26 (H): HA 5.708 5.708 5.032 0.676 RESID 26 (H): C 176.486 176.486 174.118 2.368 RESID 26 (H): CA 54.616 54.616 54.953 -0.337 RESID 26 (H): CB 35.532 35.532 32.723 2.809 RESID 26 (H): H 8.478 8.478 8.442 0.036 RESID 27 (Y): N 117.362 117.362 123.226 -5.864 RESID 27 (Y): HA 6.388 6.388 5.565 0.823 RESID 27 (Y): C 173.969 173.969 174.398 -0.429 RESID 27 (Y): CA 56.104 56.104 55.255 0.849 RESID 27 (Y): CB 44.070 44.070 39.770 4.301 RESID 27 (Y): H 9.754 9.754 8.690 1.064 RESID 28 (T): N 116.185 116.185 120.704 -4.519 RESID 28 (T): HA 4.556 4.556 4.578 -0.022 RESID 28 (T): C 173.615 173.615 174.456 -0.841 RESID 28 (T): CA 63.145 63.145 60.916 2.229 RESID 28 (T): CB 72.780 72.780 71.289 1.491 RESID 28 (T): H 8.456 8.456 8.567 -0.111 RESID 29 (G): N 117.568 117.568 113.132 4.436 RESID 29 (G): C 171.481 171.481 173.333 -1.852 RESID 29 (G): CA 45.730 45.730 45.278 0.452 RESID 29 (G): H 9.447 9.447 8.556 0.891 RESID 30 (T): N 117.374 117.374 116.235 1.139 RESID 30 (T): HA 5.376 5.376 4.996 0.380 RESID 30 (T): C 175.178 175.178 173.292 1.886 RESID 30 (T): CA 59.426 59.426 61.321 -1.895 RESID 30 (T): CB 72.212 72.212 72.177 0.035 RESID 30 (T): H 9.227 9.227 7.683 1.544 RESID 31 (L): N 120.688 120.688 122.858 -2.170 RESID 31 (L): HA 4.649 4.649 4.535 0.114 RESID 31 (L): C 179.920 179.920 178.125 1.795 RESID 31 (L): CA 53.810 53.810 52.923 0.887 RESID 31 (L): CB 42.899 42.899 44.066 -1.167 RESID 31 (L): H 8.514 8.514 8.872 -0.358 RESID 32 (A): N 124.750 124.750 124.724 0.026 RESID 32 (A): HA 4.070 4.070 4.029 0.041 RESID 32 (A): C 178.198 178.198 177.877 0.321 RESID 32 (A): CA 55.131 55.131 54.617 0.514 RESID 32 (A): CB 18.443 18.443 18.792 -0.349 RESID 32 (A): H 9.561 9.561 8.923 0.638 RESID 33 (D): N 114.354 114.354 116.722 -2.368 RESID 33 (D): HA 4.406 4.406 4.584 -0.178 RESID 33 (D): C 177.251 177.251 177.305 -0.054 RESID 33 (D): CA 53.385 53.385 54.382 -0.997 RESID 33 (D): CB 40.030 40.030 40.688 -0.658 RESID 33 (D): H 7.722 7.722 7.930 -0.208 RESID 34 (G): N 108.394 108.394 107.930 0.464 RESID 34 (G): C 174.171 174.171 174.046 0.125 RESID 34 (G): CA 44.757 44.757 44.829 -0.072 RESID 34 (G): H 8.201 8.201 7.777 0.424 RESID 35 (K): N 122.230 122.230 122.303 -0.073 RESID 35 (K): HA 4.052 4.052 4.239 -0.187 RESID 35 (K): C 176.470 176.470 176.445 0.025 RESID 35 (K): CA 57.317 57.317 56.527 0.790 RESID 35 (K): CB 32.867 32.867 32.708 0.159 RESID 35 (K): H 7.893 7.893 7.942 -0.049 RESID 36 (V): N 126.791 126.791 124.980 1.811 RESID 36 (V): HA 4.348 4.348 4.118 0.230 RESID 36 (V): C 177.051 177.051 175.492 1.559 RESID 36 (V): CA 62.220 62.220 62.923 -0.703 RESID 36 (V): CB 32.428 32.428 32.737 -0.309 RESID 36 (V): H 8.554 8.554 8.293 0.261 RESID 37 (F): N 123.931 123.931 127.087 -3.156 RESID 37 (F): HA 5.012 5.012 4.784 0.228 RESID 37 (F): C 174.494 174.494 175.332 -0.838 RESID 37 (F): CA 56.066 56.066 57.156 -1.090 RESID 37 (F): CB 40.607 40.607 41.358 -0.750 RESID 37 (F): H 8.161 8.161 8.722 -0.561 RESID 38 (D): N 118.725 118.725 121.709 -2.984 RESID 38 (D): HA 4.724 4.724 4.622 0.102 RESID 38 (D): C 174.312 174.312 175.524 -1.212 RESID 38 (D): CA 54.803 54.803 55.420 -0.617 RESID 38 (D): CB 44.024 44.024 41.393 2.631 RESID 38 (D): H 6.619 6.619 8.581 -1.962 RESID 39 (S): N 118.390 118.390 120.751 -2.361 RESID 39 (S): HA 4.612 4.612 4.862 -0.250 RESID 39 (S): C 174.710 174.710 174.080 0.630 RESID 39 (S): CA 56.661 56.661 56.854 -0.193 RESID 39 (S): CB 64.577 64.577 66.207 -1.630 RESID 39 (S): H 8.027 8.027 8.507 -0.480 RESID 40 (S): N 123.658 123.658 118.179 5.479 RESID 40 (S): HA 4.190 4.190 4.220 -0.030 RESID 40 (S): C 176.725 176.725 175.960 0.765 RESID 40 (S): CA 60.977 60.977 61.047 -0.070 RESID 40 (S): CB 61.868 61.868 62.954 -1.086 RESID 40 (S): H 8.106 8.106 8.317 -0.211 RESID 41 (R): N 123.343 123.343 120.116 3.227 RESID 41 (R): HA 3.540 3.540 3.648 -0.108 RESID 41 (R): C 179.389 179.389 178.881 0.508 RESID 41 (R): CA 59.159 59.159 58.511 0.648 RESID 41 (R): CB 29.044 29.044 28.957 0.087 RESID 41 (R): H 7.698 7.698 7.991 -0.293 RESID 42 (T): N 111.923 111.923 118.656 -6.733 RESID 42 (T): HA 3.912 3.912 4.028 -0.116 RESID 42 (T): C 175.726 175.726 175.627 0.099 RESID 42 (T): CA 64.426 64.426 65.543 -1.117 RESID 42 (T): CB 68.193 68.193 68.556 -0.363 RESID 42 (T): H 7.216 7.216 7.732 -0.516 RESID 43 (R): N 118.233 118.233 118.280 -0.047 RESID 43 (R): HA 4.323 4.323 4.573 -0.250 RESID 43 (R): C 177.438 177.438 175.756 1.682 RESID 43 (R): CA 57.424 57.424 55.181 2.243 RESID 43 (R): CB 31.451 31.451 30.632 0.819 RESID 43 (R): H 7.059 7.059 7.389 -0.330 RESID 44 (G): N 106.057 106.057 108.686 -2.629 RESID 44 (G): C 173.575 173.575 174.901 -1.326 RESID 44 (G): CA 45.915 45.915 46.070 -0.155 RESID 44 (G): H 7.674 7.674 7.824 -0.150 RESID 45 (K): N 118.236 118.236 120.493 -2.257 RESID 45 (K): HA 4.926 4.926 4.893 0.033 RESID 45 (K): C 172.669 172.669 174.466 -1.797 RESID 45 (K): CA 53.059 53.059 53.029 0.030 RESID 45 (K): CB 34.860 34.860 33.581 1.278 RESID 45 (K): H 7.296 7.296 8.324 -1.028 RESID 46 (P): HA 3.915 3.915 4.101 -0.186 RESID 46 (P): C 174.215 174.215 175.978 -1.763 RESID 46 (P): CA 62.586 62.586 62.548 0.038 RESID 46 (P): CB 32.569 32.569 31.679 0.890 RESID 47 (F): N 123.712 123.712 123.911 -0.199 RESID 47 (F): HA 4.851 4.851 4.698 0.153 RESID 47 (F): C 172.892 172.892 174.033 -1.141 RESID 47 (F): CA 56.991 56.991 57.155 -0.164 RESID 47 (F): CB 43.021 43.021 41.529 1.492 RESID 47 (F): H 9.201 9.201 8.863 0.338 RESID 48 (R): N 125.619 125.619 125.531 0.088 RESID 48 (R): HA 5.456 5.456 5.404 0.052 RESID 48 (R): C 174.532 174.532 174.668 -0.136 RESID 48 (R): CA 53.663 53.663 54.358 -0.695 RESID 48 (R): CB 33.693 33.693 32.337 1.356 RESID 48 (R): H 7.440 7.440 8.065 -0.625 RESID 49 (F): N 117.234 117.234 117.514 -0.280 RESID 49 (F): HA 4.659 4.659 4.746 -0.087 RESID 49 (F): C 171.727 171.727 173.395 -1.668 RESID 49 (F): CA 55.946 55.946 56.529 -0.583 RESID 49 (F): CB 41.513 41.513 40.563 0.950 RESID 49 (F): H 8.304 8.304 8.651 -0.347 RESID 50 (T): N 119.365 119.365 117.805 1.560 RESID 50 (T): HA 4.334 4.334 4.739 -0.405 RESID 50 (T): C 174.289 174.289 174.889 -0.600 RESID 50 (T): CA 62.216 62.216 63.278 -1.062 RESID 50 (T): CB 67.757 67.757 69.145 -1.388 RESID 50 (T): H 8.734 8.734 8.516 0.218 RESID 51 (V): N 130.756 130.756 129.002 1.754 RESID 51 (V): HA 3.708 3.708 3.967 -0.259 RESID 51 (V): C 177.542 177.542 175.892 1.650 RESID 51 (V): CA 64.419 64.419 63.669 0.750 RESID 51 (V): CB 31.663 31.663 29.459 2.204 RESID 51 (V): H 8.907 8.907 8.479 0.428 RESID 52 (G): N 116.129 116.129 114.815 1.314 RESID 52 (G): C 175.147 175.147 174.652 0.495 RESID 52 (G): CA 46.250 46.250 44.856 1.393 RESID 52 (G): H 9.582 9.582 8.113 1.469 RESID 53 (R): N 117.920 117.920 122.197 -4.277 RESID 53 (R): HA 4.619 4.619 4.591 0.028 RESID 53 (R): C 176.286 176.286 177.626 -1.340 RESID 53 (R): CA 54.222 54.222 55.362 -1.140 RESID 53 (R): CB 31.656 31.656 31.060 0.596 RESID 53 (R): H 7.971 7.971 8.290 -0.319 RESID 54 (G): N 112.121 112.121 108.637 3.484 RESID 54 (G): C 175.719 175.719 174.690 1.029 RESID 54 (G): CA 46.711 46.711 45.199 1.512 RESID 54 (G): H 8.908 8.908 8.751 0.157 RESID 55 (E): N 119.450 119.450 118.865 0.585 RESID 55 (E): HA 4.110 4.110 4.373 -0.263 RESID 55 (E): C 175.466 175.466 176.550 -1.084 RESID 55 (E): CA 57.513 57.513 57.224 0.289 RESID 55 (E): CB 30.838 30.838 29.970 0.868 RESID 55 (E): H 9.254 9.254 8.484 0.770 RESID 56 (V): N 108.923 108.923 116.030 -7.107 RESID 56 (V): HA 4.179 4.179 4.433 -0.254 RESID 56 (V): C 175.156 175.156 175.206 -0.050 RESID 56 (V): CA 57.578 57.578 59.866 -2.288 RESID 56 (V): CB 35.813 35.813 32.950 2.863 RESID 56 (V): H 6.826 6.826 7.417 -0.591 RESID 57 (I): N 111.592 111.592 113.741 -2.149 RESID 57 (I): HA 3.800 3.800 4.283 -0.483 RESID 57 (I): C 177.148 177.148 176.932 0.216 RESID 57 (I): CA 61.852 61.852 60.137 1.715 RESID 57 (I): CB 38.236 38.236 39.336 -1.100 RESID 57 (I): H 7.224 7.224 7.892 -0.668 RESID 58 (R): N 124.810 124.810 123.052 1.758 RESID 58 (R): HA 4.074 4.074 3.921 0.153 RESID 58 (R): C 178.934 178.934 178.743 0.191 RESID 58 (R): CA 59.827 59.827 59.192 0.635 RESID 58 (R): CB 30.907 30.907 29.300 1.607 RESID 58 (R): H 8.722 8.722 8.650 0.072 RESID 59 (G): N 101.886 101.886 107.397 -5.511 RESID 59 (G): C 175.368 175.368 176.194 -0.826 RESID 59 (G): CA 47.926 47.926 47.269 0.657 RESID 59 (G): H 9.330 9.330 8.476 0.854 RESID 60 (W): N 119.582 119.582 121.297 -1.715 RESID 60 (W): HA 4.329 4.329 4.506 -0.177 RESID 60 (W): C 177.247 177.247 178.594 -1.347 RESID 60 (W): CA 59.463 59.463 59.172 0.291 RESID 60 (W): CB 29.228 29.228 28.663 0.565 RESID 60 (W): H 7.419 7.419 7.903 -0.484 RESID 61 (D): N 121.099 121.099 119.735 1.364 RESID 61 (D): HA 4.727 4.727 4.543 0.184 RESID 61 (D): C 178.796 178.796 179.114 -0.318 RESID 61 (D): CA 58.373 58.373 57.924 0.449 RESID 61 (D): CB 41.372 41.372 40.609 0.763 RESID 61 (D): H 7.361 7.361 8.374 -1.013 RESID 62 (E): N 113.092 113.092 119.287 -6.195 RESID 62 (E): HA 4.181 4.181 4.127 0.054 RESID 62 (E): C 179.414 179.414 179.195 0.219 RESID 62 (E): CA 58.466 58.466 58.860 -0.394 RESID 62 (E): CB 30.332 30.332 29.878 0.454 RESID 62 (E): H 8.347 8.347 8.199 0.148 RESID 63 (G): N 108.077 108.077 108.774 -0.697 RESID 63 (G): C 175.101 175.101 176.847 -1.746 RESID 63 (G): CA 47.121 47.121 47.299 -0.178 RESID 63 (G): H 7.896 7.896 8.745 -0.849 RESID 64 (V): N 120.637 120.637 122.530 -1.893 RESID 64 (V): HA 3.760 3.760 3.920 -0.160 RESID 64 (V): C 177.196 177.196 178.101 -0.905 RESID 64 (V): CA 65.704 65.704 64.424 1.280 RESID 64 (V): CB 31.000 31.000 31.206 -0.206 RESID 64 (V): H 8.816 8.816 8.442 0.374 RESID 65 (A): N 116.848 116.848 122.417 -5.569 RESID 65 (A): HA 4.177 4.177 4.162 0.015 RESID 65 (A): C 177.710 177.710 178.314 -0.604 RESID 65 (A): CA 54.165 54.165 54.683 -0.518 RESID 65 (A): CB 18.466 18.466 18.948 -0.482 RESID 65 (A): H 6.552 6.552 7.849 -1.297 RESID 66 (Q): N 112.649 112.649 115.316 -2.667 RESID 66 (Q): HA 4.334 4.334 4.477 -0.143 RESID 66 (Q): C 175.697 175.697 175.797 -0.100 RESID 66 (Q): CA 55.488 55.488 55.352 0.136 RESID 66 (Q): CB 30.108 30.108 28.875 1.234 RESID 66 (Q): H 7.134 7.134 7.855 -0.721 RESID 67 (M): N 122.493 122.493 120.044 2.449 RESID 67 (M): HA 4.816 4.816 4.882 -0.066 RESID 67 (M): C 171.954 171.954 174.778 -2.824 RESID 67 (M): CA 55.001 55.001 54.218 0.783 RESID 67 (M): CB 35.886 35.886 36.820 -0.934 RESID 67 (M): H 7.851 7.851 7.792 0.059 RESID 68 (S): N 107.708 107.708 114.686 -6.978 RESID 68 (S): HA 4.885 4.885 4.518 0.367 RESID 68 (S): C 176.173 176.173 174.682 1.491 RESID 68 (S): CA 54.627 54.627 56.034 -1.407 RESID 68 (S): CB 65.918 65.918 65.713 0.205 RESID 68 (S): H 8.108 8.108 7.975 0.133 RESID 69 (V): N 120.074 120.074 122.266 -2.192 RESID 69 (V): HA 3.067 3.067 3.550 -0.483 RESID 69 (V): C 176.552 176.552 176.728 -0.176 RESID 69 (V): CA 67.002 67.002 65.129 1.873 RESID 69 (V): CB 31.681 31.681 30.616 1.065 RESID 69 (V): H 7.515 7.515 8.138 -0.623 RESID 70 (G): N 116.701 116.701 114.129 2.572 RESID 70 (G): C 173.809 173.809 173.515 0.294 RESID 70 (G): CA 44.335 44.335 45.260 -0.924 RESID 70 (G): H 8.870 8.870 8.565 0.305 RESID 71 (Q): N 123.501 123.501 120.135 3.366 RESID 71 (Q): HA 4.121 4.121 4.762 -0.641 RESID 71 (Q): C 174.178 174.178 173.927 0.251 RESID 71 (Q): CA 55.600 55.600 54.783 0.817 RESID 71 (Q): CB 30.488 30.488 32.074 -1.586 RESID 71 (Q): H 8.669 8.669 7.911 0.758 RESID 72 (R): N 124.017 124.017 125.073 -1.056 RESID 72 (R): HA 5.578 5.578 5.227 0.351 RESID 72 (R): C 175.528 175.528 174.029 1.499 RESID 72 (R): CA 53.827 53.827 54.488 -0.661 RESID 72 (R): CB 33.646 33.646 33.898 -0.252 RESID 72 (R): H 8.636 8.636 8.778 -0.142 RESID 73 (A): N 130.252 130.252 128.117 2.135 RESID 73 (A): HA 5.175 5.175 5.081 0.094 RESID 73 (A): C 174.432 174.432 174.841 -0.409 RESID 73 (A): CA 50.938 50.938 51.082 -0.144 RESID 73 (A): CB 23.525 23.525 23.342 0.183 RESID 73 (A): H 9.802 9.802 9.177 0.625 RESID 74 (K): N 119.717 119.717 119.286 0.431 RESID 74 (K): HA 5.356 5.356 4.522 0.834 RESID 74 (K): C 175.189 175.189 174.993 0.196 RESID 74 (K): CA 54.725 54.725 55.611 -0.886 RESID 74 (K): CB 33.942 33.942 33.815 0.127 RESID 74 (K): H 9.201 9.201 8.338 0.863 RESID 75 (L): N 125.450 125.450 128.958 -3.508 RESID 75 (L): HA 5.272 5.272 4.987 0.285 RESID 75 (L): C 176.418 176.418 174.965 1.453 RESID 75 (L): CA 53.268 53.268 53.679 -0.411 RESID 75 (L): CB 43.546 43.546 43.420 0.126 RESID 75 (L): H 9.574 9.574 8.839 0.735 RESID 76 (V): N 126.441 126.441 128.163 -1.722 RESID 76 (V): HA 4.704 4.704 4.989 -0.285 RESID 76 (V): C 177.045 177.045 174.681 2.364 RESID 76 (V): CA 62.353 62.353 59.762 2.591 RESID 76 (V): CB 32.334 32.334 32.482 -0.148 RESID 76 (V): H 9.124 9.124 8.813 0.311 RESID 77 (C): N 126.617 126.617 126.331 0.286 RESID 77 (C): HA 4.996 4.996 5.495 -0.499 RESID 77 (C): C 173.221 173.221 173.933 -0.712 RESID 77 (C): CA 57.753 57.753 55.266 2.487 RESID 77 (C): CB 29.787 29.787 31.534 -1.747 RESID 77 (C): H 9.649 9.649 8.754 0.895 RESID 78 (S): N 120.981 120.981 116.221 4.760 RESID 78 (S): HA 4.658 4.658 4.685 -0.027 RESID 78 (S): C 172.804 172.804 174.225 -1.421 RESID 78 (S): CA 58.055 58.055 57.168 0.887 RESID 78 (S): CB 62.088 62.088 62.201 -0.113 RESID 78 (S): H 8.649 8.649 8.533 0.116 RESID 79 (P): HA 4.387 4.387 4.356 0.031 RESID 79 (P): C 179.963 179.963 177.949 2.014 RESID 79 (P): CA 66.459 66.459 65.061 1.399 RESID 79 (P): CB 31.261 31.261 31.727 -0.466 RESID 80 (D): N 115.842 115.842 118.420 -2.578 RESID 80 (D): HA 4.361 4.361 4.467 -0.106 RESID 80 (D): C 176.421 176.421 176.758 -0.337 RESID 80 (D): CA 56.142 56.142 56.359 -0.217 RESID 80 (D): CB 39.358 39.358 40.074 -0.716 RESID 80 (D): H 8.806 8.806 8.774 0.032 RESID 81 (Y): N 122.100 122.100 117.658 4.442 RESID 81 (Y): HA 4.338 4.338 4.541 -0.203 RESID 81 (Y): C 173.349 173.349 173.474 -0.125 RESID 81 (Y): CA 57.877 57.877 56.594 1.283 RESID 81 (Y): CB 38.114 38.114 38.860 -0.746 RESID 81 (Y): H 8.176 8.176 7.559 0.617 RESID 82 (A): N 125.509 125.509 120.944 4.565 RESID 82 (A): HA 4.376 4.376 4.372 0.004 RESID 82 (A): C 175.937 175.937 175.849 0.088 RESID 82 (A): CA 52.187 52.187 51.061 1.126 RESID 82 (A): CB 18.889 18.889 20.378 -1.489 RESID 82 (A): H 7.762 7.762 7.469 0.293 RESID 83 (Y): N 122.420 122.420 117.661 4.759 RESID 83 (Y): HA 4.533 4.533 4.744 -0.211 RESID 83 (Y): C 176.565 176.565 176.498 0.067 RESID 83 (Y): CA 59.098 59.098 55.155 3.943 RESID 83 (Y): CB 38.043 38.043 36.522 1.521 RESID 83 (Y): H 9.456 9.456 7.713 1.743 RESID 84 (G): N 108.224 108.224 109.249 -1.025 RESID 84 (G): C 175.473 175.473 175.197 0.276 RESID 84 (G): CA 46.650 46.650 46.293 0.357 RESID 84 (G): H 8.547 8.547 8.345 0.202 RESID 85 (S): HA 4.160 4.160 4.199 -0.039 RESID 85 (S): C 176.922 176.922 176.781 0.141 RESID 85 (S): CA 60.148 60.148 61.062 -0.915 RESID 85 (S): CB 62.896 62.896 62.904 -0.008 RESID 86 (R): N 120.244 120.244 122.787 -2.543 RESID 86 (R): HA 4.182 4.182 4.139 0.043 RESID 86 (R): C 179.197 179.197 177.794 1.403 RESID 86 (R): CA 57.775 57.775 56.377 1.398 RESID 86 (R): CB 31.076 31.076 29.943 1.133 RESID 86 (R): H 8.271 8.271 8.181 0.090 RESID 87 (G): N 103.692 103.692 110.141 -6.449 RESID 87 (G): C 171.392 171.392 173.809 -2.417 RESID 87 (G): CA 44.843 44.843 45.220 -0.377 RESID 87 (G): H 7.310 7.310 7.720 -0.410 RESID 88 (H): N 121.475 121.475 117.430 4.045 RESID 88 (H): HA 5.031 5.031 4.899 0.132 RESID 88 (H): C 172.580 172.580 173.155 -0.575 RESID 88 (H): CA 52.993 52.993 54.548 -1.556 RESID 88 (H): CB 32.780 32.780 33.194 -0.414 RESID 88 (H): H 8.710 8.710 8.262 0.448 RESID 89 (P): HA 4.089 4.089 4.458 -0.369 RESID 89 (P): CA 65.056 65.056 64.254 0.802 RESID 89 (P): CB 31.815 31.815 31.204 0.611 RESID 90 (G): C 174.040 174.040 174.011 0.029 RESID 90 (G): CA 45.182 45.182 45.567 -0.385 RESID 91 (V): N 119.243 119.243 118.514 0.729 RESID 91 (V): HA 4.118 4.118 4.557 -0.439 RESID 91 (V): C 174.478 174.478 175.812 -1.334 RESID 91 (V): CA 64.294 64.294 63.288 1.006 RESID 91 (V): CB 35.916 35.916 34.538 1.379 RESID 91 (V): H 8.206 8.206 7.784 0.422 RESID 92 (I): N 119.119 119.119 119.666 -0.547 RESID 92 (I): HA 4.466 4.466 4.587 -0.121 RESID 92 (I): C 174.440 174.440 173.938 0.502 RESID 92 (I): CA 56.215 56.215 58.038 -1.823 RESID 92 (I): CB 40.820 40.820 41.408 -0.588 RESID 92 (I): H 8.366 8.366 7.998 0.368 RESID 93 (P): HA 4.676 4.676 4.755 -0.079 RESID 93 (P): CA 62.002 62.002 61.142 0.860 RESID 93 (P): CB 31.192 31.192 31.285 -0.093 RESID 94 (P): HA 3.691 3.691 4.255 -0.564 RESID 94 (P): C 176.019 176.019 176.013 0.006 RESID 94 (P): CA 63.639 63.639 62.976 0.663 RESID 94 (P): CB 33.189 33.189 31.330 1.859 RESID 95 (N): N 116.901 116.901 118.001 -1.100 RESID 95 (N): HA 3.885 3.885 4.229 -0.344 RESID 95 (N): C 173.385 173.385 173.542 -0.157 RESID 95 (N): CA 54.406 54.406 54.393 0.013 RESID 95 (N): CB 37.300 37.300 36.325 0.975 RESID 95 (N): H 8.160 8.160 8.639 -0.479 RESID 96 (A): N 121.349 121.349 122.357 -1.008 RESID 96 (A): HA 4.340 4.340 4.579 -0.239 RESID 96 (A): C 177.043 177.043 176.518 0.525 RESID 96 (A): CA 52.634 52.634 50.758 1.876 RESID 96 (A): CB 20.669 20.669 22.117 -1.448 RESID 96 (A): H 7.767 7.767 7.485 0.282 RESID 97 (T): N 121.606 121.606 117.782 3.824 RESID 97 (T): HA 4.594 4.594 4.153 0.441 RESID 97 (T): C 175.012 175.012 174.242 0.770 RESID 97 (T): CA 63.269 63.269 64.033 -0.764 RESID 97 (T): CB 69.280 69.280 68.832 0.448 RESID 97 (T): H 8.451 8.451 8.374 0.077 RESID 98 (L): N 128.165 128.165 126.852 1.313 RESID 98 (L): HA 4.839 4.839 4.391 0.448 RESID 98 (L): C 175.060 175.060 174.668 0.392 RESID 98 (L): CA 53.303 53.303 54.166 -0.863 RESID 98 (L): CB 45.999 45.999 45.618 0.381 RESID 98 (L): H 8.568 8.568 8.416 0.152 RESID 99 (T): N 117.629 117.629 118.124 -0.495 RESID 99 (T): HA 5.217 5.217 4.728 0.489 RESID 99 (T): C 173.189 173.189 173.482 -0.293 RESID 99 (T): CA 61.960 61.960 61.327 0.633 RESID 99 (T): CB 69.970 69.970 69.288 0.682 RESID 99 (T): H 8.275 8.275 8.211 0.064 RESID 100 (F): N 123.058 123.058 126.464 -3.406 RESID 100 (F): HA 5.602 5.602 5.112 0.490 RESID 100 (F): C 173.902 173.902 176.111 -2.209 RESID 100 (F): CA 55.638 55.638 54.816 0.822 RESID 100 (F): CB 42.687 42.687 40.174 2.513 RESID 100 (F): H 9.451 9.451 8.999 0.452 RESID 101 (D): N 125.593 125.593 125.561 0.032 RESID 101 (D): HA 5.063 5.063 4.976 0.087 RESID 101 (D): C 176.641 176.641 175.894 0.747 RESID 101 (D): CA 53.325 53.325 54.965 -1.640 RESID 101 (D): CB 41.970 41.970 41.421 0.549 RESID 101 (D): H 8.813 8.813 9.261 -0.448 RESID 102 (V): N 127.441 127.441 126.160 1.281 RESID 102 (V): HA 5.001 5.001 4.730 0.271 RESID 102 (V): C 172.994 172.994 174.586 -1.592 RESID 102 (V): CA 61.143 61.143 61.526 -0.383 RESID 102 (V): CB 35.199 35.199 33.386 1.813 RESID 102 (V): H 9.562 9.562 8.783 0.779 RESID 103 (E): N 127.690 127.690 128.729 -1.039 RESID 103 (E): HA 5.294 5.294 5.118 0.176 RESID 103 (E): C 175.255 175.255 175.311 -0.056 RESID 103 (E): CA 53.860 53.860 54.187 -0.327 RESID 103 (E): CB 33.796 33.796 33.131 0.665 RESID 103 (E): H 9.073 9.073 8.687 0.386 RESID 104 (L): N 127.496 127.496 128.247 -0.751 RESID 104 (L): HA 4.649 4.649 4.184 0.465 RESID 104 (L): C 174.583 174.583 175.677 -1.094 RESID 104 (L): CA 54.245 54.245 55.726 -1.481 RESID 104 (L): CB 41.304 41.304 41.607 -0.303 RESID 104 (L): H 8.392 8.392 8.979 -0.587 RESID 105 (L): N 129.426 129.426 128.203 1.223 RESID 105 (L): HA 4.190 4.190 4.424 -0.234 RESID 105 (L): C 177.789 177.789 176.494 1.295 RESID 105 (L): CA 57.198 57.198 55.813 1.385 RESID 105 (L): CB 42.676 42.676 43.463 -0.787 RESID 105 (L): H 9.122 9.122 9.049 0.073 RESID 106 (R): N 111.747 111.747 113.921 -2.174 RESID 106 (R): HA 4.344 4.344 4.554 -0.210 RESID 106 (R): C 172.331 172.331 173.459 -1.128 RESID 106 (R): CA 55.556 55.556 55.334 0.222 RESID 106 (R): CB 33.157 33.157 32.861 0.296 RESID 106 (R): H 7.540 7.540 7.846 -0.306 RESID 107 (V): N 119.614 119.614 119.473 0.141 RESID 107 (V): HA 4.839 4.839 4.558 0.281 RESID 107 (V): C 175.030 175.030 173.854 1.176 RESID 107 (V): CA 60.719 60.719 61.071 -0.352 RESID 107 (V): CB 34.091 34.091 35.436 -1.345 RESID 107 (V): H 8.075 8.075 8.400 -0.325 N HA C CA CB H RESID 3 (V): -0.845 0.071 -0.205 -1.539 0.594 0.278 RESID 4 (Q): 0.023 -0.153 0.396 -0.022 -1.731 -0.658 RESID 5 (V): 2.801 -0.565 0.728 1.702 -1.410 0.148 RESID 6 (V): -0.164 -0.158 0.392 0.627 1.510 0.419 RESID 7 (T): 1.668 -0.152 -0.499 1.660 -0.397 0.225 RESID 8 (L): 1.440 -0.118 0.217 0.425 -0.327 0.547 RESID 9 (A): 1.471 -0.192 -0.375 1.100 0.877 0.216 RESID 10 (A): -0.947 -0.038 1.966 0.189 0.356 -0.153 RESID 11 (G): -1.370 ----- -1.255 -1.160 ----- 0.478 RESID 12 (D): -3.021 -0.346 -0.274 -0.208 -2.015 -0.124 RESID 13 (E): -1.293 -0.402 -0.611 -0.362 -0.836 0.163 RESID 14 (A): -0.924 -0.090 0.601 0.762 1.646 0.309 RESID 15 (T): 5.070 -0.475 -0.775 -0.658 -0.988 2.333 RESID 16 (Y): -2.515 0.145 -2.123 -1.052 -0.625 -0.178 RESID 17 (P): ----- -0.077 -0.478 -0.144 -1.051 ----- RESID 18 (K): 0.145 0.073 -1.261 -1.339 -0.146 0.033 RESID 19 (A): -5.845 -0.469 1.024 0.268 -0.315 -0.389 RESID 20 (G): -1.694 ----- ----- 0.297 ----- 0.097 RESID 21 (Q): -0.049 0.026 -0.580 0.285 -0.594 0.174 RESID 22 (V): 0.888 -0.153 1.679 1.235 -0.459 0.282 RESID 23 (A): -2.435 -0.165 -0.234 -0.109 -2.388 -0.530 RESID 24 (V): -1.473 -0.157 1.183 1.098 -1.580 -0.585 RESID 25 (V): -3.051 0.869 1.939 -1.069 -0.281 0.612 RESID 26 (H): -0.768 0.676 2.368 -0.337 2.809 0.036 RESID 27 (Y): -5.864 0.823 -0.429 0.849 4.301 1.064 RESID 28 (T): -4.519 -0.022 -0.841 2.229 1.491 -0.111 RESID 29 (G): 4.436 ----- -1.852 0.452 ----- 0.891 RESID 30 (T): 1.139 0.380 1.886 -1.895 0.035 1.544 RESID 31 (L): -2.170 0.114 1.795 0.887 -1.167 -0.358 RESID 32 (A): 0.026 0.041 0.321 0.514 -0.349 0.638 RESID 33 (D): -2.368 -0.178 -0.054 -0.997 -0.658 -0.208 RESID 34 (G): 0.464 ----- 0.125 -0.072 ----- 0.424 RESID 35 (K): -0.073 -0.187 0.025 0.790 0.159 -0.049 RESID 36 (V): 1.811 0.230 1.559 -0.703 -0.309 0.261 RESID 37 (F): -3.156 0.228 -0.838 -1.090 -0.750 -0.561 RESID 38 (D): -2.984 0.102 -1.212 -0.617 2.631 -1.962 RESID 39 (S): -2.361 -0.250 0.630 -0.193 -1.630 -0.480 RESID 40 (S): 5.479 -0.030 0.765 -0.070 -1.086 -0.211 RESID 41 (R): 3.227 -0.108 0.508 0.648 0.087 -0.293 RESID 42 (T): -6.733 -0.116 0.099 -1.117 -0.363 -0.516 RESID 43 (R): -0.047 -0.250 1.682 2.243 0.819 -0.330 RESID 44 (G): -2.629 ----- -1.326 -0.155 ----- -0.150 RESID 45 (K): -2.257 0.033 -1.797 0.030 1.278 -1.028 RESID 46 (P): ----- -0.186 -1.763 0.038 0.890 ----- RESID 47 (F): -0.199 0.153 -1.141 -0.164 1.492 0.338 RESID 48 (R): 0.088 0.052 -0.136 -0.695 1.356 -0.625 RESID 49 (F): -0.280 -0.087 -1.668 -0.583 0.950 -0.347 RESID 50 (T): 1.560 -0.405 -0.600 -1.062 -1.388 0.218 RESID 51 (V): 1.754 -0.259 1.650 0.750 2.204 0.428 RESID 52 (G): 1.314 ----- 0.495 1.393 ----- 1.469 RESID 53 (R): -4.277 0.028 -1.340 -1.140 0.596 -0.319 RESID 54 (G): 3.484 ----- 1.029 1.512 ----- 0.157 RESID 55 (E): 0.585 -0.263 -1.084 0.289 0.868 0.770 RESID 56 (V): -7.107 -0.254 -0.050 -2.288 2.863 -0.591 RESID 57 (I): -2.149 -0.483 0.216 1.715 -1.100 -0.668 RESID 58 (R): 1.758 0.153 0.191 0.635 1.607 0.072 RESID 59 (G): -5.511 ----- -0.826 0.657 ----- 0.854 RESID 60 (W): -1.715 -0.177 -1.347 0.291 0.565 -0.484 RESID 61 (D): 1.364 0.184 -0.318 0.449 0.763 -1.013 RESID 62 (E): -6.195 0.054 0.219 -0.394 0.454 0.148 RESID 63 (G): -0.697 ----- -1.746 -0.178 ----- -0.849 RESID 64 (V): -1.893 -0.160 -0.905 1.280 -0.206 0.374 RESID 65 (A): -5.569 0.015 -0.604 -0.518 -0.482 -1.297 RESID 66 (Q): -2.667 -0.143 -0.100 0.136 1.234 -0.721 RESID 67 (M): 2.449 -0.066 -2.824 0.783 -0.934 0.059 RESID 68 (S): -6.978 0.367 1.491 -1.407 0.205 0.133 RESID 69 (V): -2.192 -0.483 -0.176 1.873 1.065 -0.623 RESID 70 (G): 2.572 ----- 0.294 -0.924 ----- 0.305 RESID 71 (Q): 3.366 -0.641 0.251 0.817 -1.586 0.758 RESID 72 (R): -1.056 0.351 1.499 -0.661 -0.252 -0.142 RESID 73 (A): 2.135 0.094 -0.409 -0.144 0.183 0.625 RESID 74 (K): 0.431 0.834 0.196 -0.886 0.127 0.863 RESID 75 (L): -3.508 0.285 1.453 -0.411 0.126 0.735 RESID 76 (V): -1.722 -0.285 2.364 2.591 -0.148 0.311 RESID 77 (C): 0.286 -0.499 -0.712 2.487 -1.747 0.895 RESID 78 (S): 4.760 -0.027 -1.421 0.887 -0.113 0.116 RESID 79 (P): ----- 0.031 2.014 1.399 -0.466 ----- RESID 80 (D): -2.578 -0.106 -0.337 -0.217 -0.716 0.032 RESID 81 (Y): 4.442 -0.203 -0.125 1.283 -0.746 0.617 RESID 82 (A): 4.565 0.004 0.088 1.126 -1.489 0.293 RESID 83 (Y): 4.759 -0.211 0.067 3.943 1.521 1.743 RESID 84 (G): -1.025 ----- 0.276 0.357 ----- 0.202 RESID 85 (S): ----- -0.039 0.141 -0.915 -0.008 ----- RESID 86 (R): -2.543 0.043 1.403 1.398 1.133 0.090 RESID 87 (G): -6.449 ----- -2.417 -0.377 ----- -0.410 RESID 88 (H): 4.045 0.132 -0.575 -1.556 -0.414 0.448 RESID 89 (P): ----- -0.369 ----- 0.802 0.611 ----- RESID 90 (G): ----- ----- 0.029 -0.385 ----- ----- RESID 91 (V): 0.729 -0.439 -1.334 1.006 1.379 0.422 RESID 92 (I): -0.547 -0.121 0.502 -1.823 -0.588 0.368 RESID 93 (P): ----- -0.079 ----- 0.860 -0.093 ----- RESID 94 (P): ----- -0.564 0.006 0.663 1.859 ----- RESID 95 (N): -1.100 -0.344 -0.157 0.013 0.975 -0.479 RESID 96 (A): -1.008 -0.239 0.525 1.876 -1.448 0.282 RESID 97 (T): 3.824 0.441 0.770 -0.764 0.448 0.077 RESID 98 (L): 1.313 0.448 0.392 -0.863 0.381 0.152 RESID 99 (T): -0.495 0.489 -0.293 0.633 0.682 0.064 RESID 100 (F): -3.406 0.490 -2.209 0.822 2.513 0.452 RESID 101 (D): 0.032 0.087 0.747 -1.640 0.549 -0.448 RESID 102 (V): 1.281 0.271 -1.592 -0.383 1.813 0.779 RESID 103 (E): -1.039 0.176 -0.056 -0.327 0.665 0.386 RESID 104 (L): -0.751 0.465 -1.094 -1.481 -0.303 -0.587 RESID 105 (L): 1.223 -0.234 1.295 1.385 -0.787 0.073 RESID 106 (R): -2.174 -0.210 -1.128 0.222 0.296 -0.306 RESID 107 (V): 0.141 0.281 1.176 -0.352 -1.345 -0.325 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 97 Average Difference: 0.557 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: 0.023 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 103 Average Difference: 0.045 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 106 Average Difference: -0.165 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 92 Average Difference: -0.143 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 97 Average Difference: -0.084 +/- 0.631 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.309 0.220 RESID 2 (G): CA 45.354 45.354 45.087 0.266 RESID 3 (V): N 118.483 118.483 119.290 -0.807 RESID 3 (V): HA 4.960 4.960 4.786 0.174 RESID 3 (V): C 173.461 173.461 173.847 -0.386 RESID 3 (V): CA 59.148 59.148 60.721 -1.573 RESID 3 (V): CB 34.592 34.592 34.977 -0.385 RESID 3 (V): H 7.648 7.648 7.423 0.225 RESID 4 (Q): N 127.234 127.234 127.031 0.203 RESID 4 (Q): HA 4.581 4.581 4.749 -0.168 RESID 4 (Q): C 174.306 174.306 174.087 0.219 RESID 4 (Q): CA 54.225 54.225 54.491 -0.266 RESID 4 (Q): CB 31.167 31.167 33.376 -2.209 RESID 4 (Q): H 8.249 8.249 8.970 -0.722 RESID 5 (V): N 125.759 125.759 124.158 1.601 RESID 5 (V): HA 4.567 4.567 4.853 -0.286 RESID 5 (V): C 175.967 175.967 175.511 0.456 RESID 5 (V): CA 61.836 61.836 61.329 0.507 RESID 5 (V): CB 32.677 32.677 32.566 0.111 RESID 5 (V): H 8.686 8.686 8.665 0.021 RESID 6 (V): N 130.778 130.778 129.851 0.927 RESID 6 (V): HA 4.273 4.273 4.231 0.042 RESID 6 (V): C 176.002 176.002 176.024 -0.022 RESID 6 (V): CA 61.318 61.318 61.501 -0.183 RESID 6 (V): CB 33.570 33.570 31.317 2.253 RESID 6 (V): H 9.349 9.349 8.986 0.363 RESID 7 (T): N 125.637 125.637 124.556 1.081 RESID 7 (T): HA 3.890 3.890 4.046 -0.156 RESID 7 (T): C 173.670 173.670 174.208 -0.538 RESID 7 (T): CA 66.707 66.707 64.943 1.764 RESID 7 (T): CB 68.545 68.545 68.849 -0.304 RESID 7 (T): H 8.977 8.977 8.634 0.343 RESID 8 (L): N 128.943 128.943 127.679 1.264 RESID 8 (L): HA 4.442 4.442 4.534 -0.092 RESID 8 (L): C 176.805 176.805 176.655 0.150 RESID 8 (L): CA 55.675 55.675 55.371 0.304 RESID 8 (L): CB 42.962 42.962 43.210 -0.248 RESID 8 (L): H 9.259 9.259 8.758 0.501 RESID 9 (A): N 122.590 122.590 121.071 1.519 RESID 9 (A): HA 4.464 4.464 4.649 -0.185 RESID 9 (A): C 175.507 175.507 175.879 -0.372 RESID 9 (A): CA 52.146 52.146 51.063 1.083 RESID 9 (A): CB 21.689 21.689 20.747 0.942 RESID 9 (A): H 8.184 8.184 8.010 0.174 RESID 10 (A): N 125.304 125.304 126.642 -1.338 RESID 10 (A): HA 4.087 4.087 4.161 -0.074 RESID 10 (A): C 178.701 178.701 176.938 1.763 RESID 10 (A): CA 53.174 53.174 52.799 0.375 RESID 10 (A): CB 19.651 19.651 19.271 0.380 RESID 10 (A): H 8.477 8.477 8.567 -0.090 RESID 11 (G): N 107.868 107.868 110.048 -2.180 RESID 11 (G): C 173.360 173.360 174.659 -1.299 RESID 11 (G): CA 44.119 44.119 45.233 -1.114 RESID 11 (G): H 8.526 8.526 8.121 0.405 RESID 12 (D): N 118.081 118.081 120.916 -2.835 RESID 12 (D): HA 4.164 4.164 4.436 -0.272 RESID 12 (D): C 176.548 176.548 176.797 -0.249 RESID 12 (D): CA 54.410 54.410 54.798 -0.388 RESID 12 (D): CB 39.421 39.421 41.480 -2.059 RESID 12 (D): H 8.060 8.060 8.041 0.019 RESID 13 (E): N 114.503 114.503 115.184 -0.681 RESID 13 (E): HA 3.486 3.486 3.815 -0.329 RESID 13 (E): C 174.734 174.734 175.112 -0.378 RESID 13 (E): CA 57.388 57.388 57.117 0.271 RESID 13 (E): CB 27.352 27.352 28.398 -1.046 RESID 13 (E): H 8.784 8.784 8.628 0.156 RESID 14 (A): N 118.545 118.545 119.447 -0.902 RESID 14 (A): HA 4.618 4.618 4.639 -0.021 RESID 14 (A): C 176.977 176.977 176.657 0.320 RESID 14 (A): CA 53.482 53.482 52.671 0.811 RESID 14 (A): CB 22.408 22.408 20.911 1.497 RESID 14 (A): H 8.340 8.340 7.844 0.496 RESID 15 (T): N 122.747 122.747 118.389 4.358 RESID 15 (T): HA 4.184 4.184 4.634 -0.450 RESID 15 (T): C 172.263 172.263 172.897 -0.634 RESID 15 (T): CA 61.843 61.843 62.761 -0.918 RESID 15 (T): CB 66.952 66.952 68.089 -1.137 RESID 15 (T): H 10.136 10.136 7.720 2.416 RESID 16 (Y): N 125.123 125.123 127.390 -2.267 RESID 16 (Y): HA 5.264 5.264 5.281 -0.017 RESID 16 (Y): C 172.231 172.231 174.413 -2.182 RESID 16 (Y): CA 53.957 53.957 54.787 -0.830 RESID 16 (Y): CB 39.263 39.263 39.874 -0.611 RESID 16 (Y): H 8.079 8.079 8.080 -0.001 RESID 17 (P): HA 4.342 4.342 4.428 -0.086 RESID 17 (P): C 175.612 175.612 176.038 -0.426 RESID 17 (P): CA 62.666 62.666 62.890 -0.224 RESID 17 (P): CB 31.510 31.510 32.432 -0.922 RESID 18 (K): N 124.035 124.035 125.106 -1.071 RESID 18 (K): HA 4.395 4.395 4.362 0.033 RESID 18 (K): C 175.708 175.708 176.659 -0.951 RESID 18 (K): CA 53.655 53.655 55.077 -1.422 RESID 18 (K): CB 34.005 34.005 34.436 -0.431 RESID 18 (K): H 8.493 8.493 8.448 0.045 RESID 19 (A): N 121.217 121.217 126.338 -5.121 RESID 19 (A): HA 3.825 3.825 4.379 -0.554 RESID 19 (A): C 179.360 179.360 178.501 0.859 RESID 19 (A): CA 53.439 53.439 53.212 0.227 RESID 19 (A): CB 17.655 17.655 18.408 -0.753 RESID 19 (A): H 8.181 8.181 8.524 -0.343 RESID 20 (G): N 110.511 110.511 113.288 -2.777 RESID 20 (G): CA 45.132 45.132 44.799 0.333 RESID 20 (G): H 8.970 8.970 9.107 -0.137 RESID 21 (Q): N 119.934 119.934 119.898 0.036 RESID 21 (Q): HA 4.502 4.502 4.472 0.030 RESID 21 (Q): C 173.665 173.665 174.189 -0.524 RESID 21 (Q): CA 55.680 55.680 55.300 0.380 RESID 21 (Q): CB 30.357 30.357 31.708 -1.351 RESID 21 (Q): H 8.179 8.179 7.950 0.229 RESID 22 (V): N 121.184 121.184 121.003 0.181 RESID 22 (V): HA 4.321 4.321 4.519 -0.198 RESID 22 (V): C 175.231 175.231 173.542 1.689 RESID 22 (V): CA 61.564 61.564 60.618 0.946 RESID 22 (V): CB 32.961 32.961 33.795 -0.834 RESID 22 (V): H 8.505 8.505 8.183 0.322 RESID 23 (A): N 128.534 128.534 130.285 -1.751 RESID 23 (A): HA 4.407 4.407 4.710 -0.303 RESID 23 (A): C 174.523 174.523 174.878 -0.355 RESID 23 (A): CA 50.295 50.295 50.173 0.121 RESID 23 (A): CB 20.451 20.451 22.583 -2.132 RESID 23 (A): H 8.429 8.429 8.869 -0.440 RESID 24 (V): N 120.915 120.915 122.013 -1.098 RESID 24 (V): HA 4.630 4.630 4.824 -0.194 RESID 24 (V): C 176.193 176.193 174.839 1.354 RESID 24 (V): CA 61.229 61.229 60.962 0.267 RESID 24 (V): CB 31.649 31.649 33.570 -1.921 RESID 24 (V): H 7.749 7.749 8.219 -0.470 RESID 25 (V): N 117.581 117.581 120.461 -2.880 RESID 25 (V): HA 5.753 5.753 4.891 0.862 RESID 25 (V): C 175.625 175.625 173.566 2.059 RESID 25 (V): CA 58.022 58.022 59.189 -1.167 RESID 25 (V): CB 35.799 35.799 36.013 -0.214 RESID 25 (V): H 9.470 9.470 8.969 0.501 RESID 26 (H): N 119.004 119.004 120.422 -1.418 RESID 26 (H): HA 5.708 5.708 4.982 0.726 RESID 26 (H): C 176.486 176.486 174.161 2.325 RESID 26 (H): CA 54.616 54.616 55.084 -0.468 RESID 26 (H): CB 35.532 35.532 32.503 3.029 RESID 26 (H): H 8.478 8.478 8.650 -0.172 RESID 27 (Y): N 117.362 117.362 122.970 -5.608 RESID 27 (Y): HA 6.388 6.388 5.571 0.817 RESID 27 (Y): C 173.969 173.969 174.579 -0.610 RESID 27 (Y): CA 56.104 56.104 55.323 0.781 RESID 27 (Y): CB 44.070 44.070 40.010 4.060 RESID 27 (Y): H 9.754 9.754 8.575 1.179 RESID 28 (T): N 116.185 116.185 119.345 -3.160 RESID 28 (T): HA 4.556 4.556 4.712 -0.156 RESID 28 (T): C 173.615 173.615 174.129 -0.514 RESID 28 (T): CA 63.145 63.145 61.291 1.854 RESID 28 (T): CB 72.780 72.780 71.718 1.062 RESID 28 (T): H 8.456 8.456 8.738 -0.282 RESID 29 (G): N 117.568 117.568 113.155 4.413 RESID 29 (G): C 171.481 171.481 173.185 -1.704 RESID 29 (G): CA 45.730 45.730 45.405 0.325 RESID 29 (G): H 9.447 9.447 8.571 0.876 RESID 30 (T): N 117.374 117.374 115.873 1.501 RESID 30 (T): HA 5.376 5.376 4.968 0.408 RESID 30 (T): C 175.178 175.178 173.131 2.047 RESID 30 (T): CA 59.426 59.426 61.717 -2.291 RESID 30 (T): CB 72.212 72.212 71.691 0.521 RESID 30 (T): H 9.227 9.227 7.658 1.569 RESID 31 (L): N 120.688 120.688 122.756 -2.068 RESID 31 (L): HA 4.649 4.649 4.496 0.153 RESID 31 (L): C 179.920 179.920 178.167 1.753 RESID 31 (L): CA 53.810 53.810 52.544 1.266 RESID 31 (L): CB 42.899 42.899 43.898 -0.999 RESID 31 (L): H 8.514 8.514 8.780 -0.267 RESID 32 (A): N 124.750 124.750 124.908 -0.158 RESID 32 (A): HA 4.070 4.070 4.013 0.057 RESID 32 (A): C 178.198 178.198 177.864 0.334 RESID 32 (A): CA 55.131 55.131 54.632 0.499 RESID 32 (A): CB 18.443 18.443 18.787 -0.344 RESID 32 (A): H 9.561 9.561 8.843 0.718 RESID 33 (D): N 114.354 114.354 116.947 -2.593 RESID 33 (D): HA 4.406 4.406 4.586 -0.180 RESID 33 (D): C 177.251 177.251 177.348 -0.097 RESID 33 (D): CA 53.385 53.385 54.291 -0.906 RESID 33 (D): CB 40.030 40.030 40.591 -0.561 RESID 33 (D): H 7.722 7.722 7.854 -0.132 RESID 34 (G): N 108.394 108.394 108.272 0.122 RESID 34 (G): C 174.171 174.171 174.514 -0.343 RESID 34 (G): CA 44.757 44.757 44.747 0.010 RESID 34 (G): H 8.201 8.201 7.819 0.382 RESID 35 (K): N 122.230 122.230 121.663 0.567 RESID 35 (K): HA 4.052 4.052 4.287 -0.235 RESID 35 (K): C 176.470 176.470 176.304 0.166 RESID 35 (K): CA 57.317 57.317 56.338 0.979 RESID 35 (K): CB 32.867 32.867 33.080 -0.213 RESID 35 (K): H 7.893 7.893 8.070 -0.177 RESID 36 (V): N 126.791 126.791 125.022 1.769 RESID 36 (V): HA 4.348 4.348 4.116 0.232 RESID 36 (V): C 177.051 177.051 175.406 1.645 RESID 36 (V): CA 62.220 62.220 62.614 -0.393 RESID 36 (V): CB 32.428 32.428 32.850 -0.422 RESID 36 (V): H 8.554 8.554 8.348 0.206 RESID 37 (F): N 123.931 123.931 127.012 -3.081 RESID 37 (F): HA 5.012 5.012 4.698 0.314 RESID 37 (F): C 174.494 174.494 174.740 -0.246 RESID 37 (F): CA 56.066 56.066 57.031 -0.965 RESID 37 (F): CB 40.607 40.607 41.868 -1.261 RESID 37 (F): H 8.161 8.161 8.505 -0.344 RESID 38 (D): N 118.725 118.725 120.699 -1.974 RESID 38 (D): HA 4.724 4.724 4.637 0.087 RESID 38 (D): C 174.312 174.312 175.713 -1.401 RESID 38 (D): CA 54.803 54.803 55.343 -0.540 RESID 38 (D): CB 44.024 44.024 41.423 2.600 RESID 38 (D): H 6.619 6.619 8.548 -1.929 RESID 39 (S): N 118.390 118.390 120.047 -1.657 RESID 39 (S): HA 4.612 4.612 4.830 -0.218 RESID 39 (S): C 174.710 174.710 173.659 1.051 RESID 39 (S): CA 56.661 56.661 57.013 -0.352 RESID 39 (S): CB 64.577 64.577 66.592 -2.015 RESID 39 (S): H 8.027 8.027 8.506 -0.479 RESID 40 (S): N 123.658 123.658 116.715 6.943 RESID 40 (S): HA 4.190 4.190 4.251 -0.061 RESID 40 (S): C 176.725 176.725 175.633 1.092 RESID 40 (S): CA 60.977 60.977 60.071 0.906 RESID 40 (S): CB 61.868 61.868 62.772 -0.904 RESID 40 (S): H 8.106 8.106 8.677 -0.571 RESID 41 (R): N 123.343 123.343 120.314 3.029 RESID 41 (R): HA 3.540 3.540 3.570 -0.030 RESID 41 (R): C 179.389 179.389 178.998 0.391 RESID 41 (R): CA 59.159 59.159 58.797 0.362 RESID 41 (R): CB 29.044 29.044 29.653 -0.609 RESID 41 (R): H 7.698 7.698 8.037 -0.339 RESID 42 (T): N 111.923 111.923 116.702 -4.779 RESID 42 (T): HA 3.912 3.912 4.030 -0.118 RESID 42 (T): C 175.726 175.726 175.167 0.559 RESID 42 (T): CA 64.426 64.426 65.210 -0.784 RESID 42 (T): CB 68.193 68.193 68.609 -0.415 RESID 42 (T): H 7.216 7.216 7.781 -0.565 RESID 43 (R): N 118.233 118.233 118.890 -0.657 RESID 43 (R): HA 4.323 4.323 4.615 -0.292 RESID 43 (R): C 177.438 177.438 176.605 0.833 RESID 43 (R): CA 57.424 57.424 55.231 2.193 RESID 43 (R): CB 31.451 31.451 30.088 1.363 RESID 43 (R): H 7.059 7.059 7.434 -0.375 RESID 44 (G): N 106.057 106.057 109.599 -3.542 RESID 44 (G): C 173.575 173.575 174.689 -1.114 RESID 44 (G): CA 45.915 45.915 46.242 -0.327 RESID 44 (G): H 7.674 7.674 8.041 -0.367 RESID 45 (K): N 118.236 118.236 120.758 -2.522 RESID 45 (K): HA 4.926 4.926 4.845 0.081 RESID 45 (K): C 172.669 172.669 174.290 -1.621 RESID 45 (K): CA 53.059 53.059 52.796 0.263 RESID 45 (K): CB 34.860 34.860 33.060 1.800 RESID 45 (K): H 7.296 7.296 7.891 -0.595 RESID 46 (P): HA 3.915 3.915 3.881 0.034 RESID 46 (P): C 174.215 174.215 176.021 -1.806 RESID 46 (P): CA 62.586 62.586 62.167 0.419 RESID 46 (P): CB 32.569 32.569 31.712 0.857 RESID 47 (F): N 123.712 123.712 122.611 1.101 RESID 47 (F): HA 4.851 4.851 4.698 0.153 RESID 47 (F): C 172.892 172.892 174.143 -1.251 RESID 47 (F): CA 56.991 56.991 57.199 -0.208 RESID 47 (F): CB 43.021 43.021 41.927 1.094 RESID 47 (F): H 9.201 9.201 8.737 0.464 RESID 48 (R): N 125.619 125.619 124.780 0.839 RESID 48 (R): HA 5.456 5.456 5.400 0.056 RESID 48 (R): C 174.532 174.532 174.592 -0.060 RESID 48 (R): CA 53.663 53.663 54.377 -0.714 RESID 48 (R): CB 33.693 33.693 32.548 1.145 RESID 48 (R): H 7.440 7.440 7.908 -0.468 RESID 49 (F): N 117.234 117.234 117.823 -0.589 RESID 49 (F): HA 4.659 4.659 4.830 -0.171 RESID 49 (F): C 171.727 171.727 173.118 -1.391 RESID 49 (F): CA 55.946 55.946 56.408 -0.462 RESID 49 (F): CB 41.513 41.513 40.816 0.697 RESID 49 (F): H 8.304 8.304 8.580 -0.276 RESID 50 (T): N 119.365 119.365 117.656 1.709 RESID 50 (T): HA 4.334 4.334 4.810 -0.476 RESID 50 (T): C 174.289 174.289 175.554 -1.265 RESID 50 (T): CA 62.216 62.216 62.474 -0.258 RESID 50 (T): CB 67.757 67.757 68.826 -1.069 RESID 50 (T): H 8.734 8.734 9.029 -0.295 RESID 51 (V): N 130.756 130.756 128.416 2.340 RESID 51 (V): HA 3.708 3.708 3.911 -0.203 RESID 51 (V): C 177.542 177.542 176.225 1.317 RESID 51 (V): CA 64.419 64.419 64.556 -0.137 RESID 51 (V): CB 31.663 31.663 30.319 1.344 RESID 51 (V): H 8.907 8.907 8.523 0.384 RESID 52 (G): N 116.129 116.129 114.771 1.358 RESID 52 (G): C 175.147 175.147 174.650 0.497 RESID 52 (G): CA 46.250 46.250 44.582 1.668 RESID 52 (G): H 9.582 9.582 8.487 1.095 RESID 53 (R): N 117.920 117.920 121.630 -3.710 RESID 53 (R): HA 4.619 4.619 4.484 0.135 RESID 53 (R): C 176.286 176.286 177.771 -1.485 RESID 53 (R): CA 54.222 54.222 55.920 -1.698 RESID 53 (R): CB 31.656 31.656 30.937 0.719 RESID 53 (R): H 7.971 7.971 8.238 -0.267 RESID 54 (G): N 112.121 112.121 107.497 4.624 RESID 54 (G): C 175.719 175.719 174.841 0.878 RESID 54 (G): CA 46.711 46.711 45.080 1.631 RESID 54 (G): H 8.908 8.908 8.801 0.107 RESID 55 (E): N 119.450 119.450 118.351 1.099 RESID 55 (E): HA 4.110 4.110 4.346 -0.236 RESID 55 (E): C 175.466 175.466 176.228 -0.762 RESID 55 (E): CA 57.513 57.513 57.184 0.329 RESID 55 (E): CB 30.838 30.838 29.981 0.857 RESID 55 (E): H 9.254 9.254 8.633 0.621 RESID 56 (V): N 108.923 108.923 114.281 -5.358 RESID 56 (V): HA 4.179 4.179 4.415 -0.236 RESID 56 (V): C 175.156 175.156 174.439 0.717 RESID 56 (V): CA 57.578 57.578 60.160 -2.582 RESID 56 (V): CB 35.813 35.813 33.799 2.014 RESID 56 (V): H 6.826 6.826 7.391 -0.565 RESID 57 (I): N 111.592 111.592 112.635 -1.043 RESID 57 (I): HA 3.800 3.800 4.353 -0.553 RESID 57 (I): C 177.148 177.148 176.539 0.609 RESID 57 (I): CA 61.852 61.852 59.424 2.428 RESID 57 (I): CB 38.236 38.236 39.511 -1.275 RESID 57 (I): H 7.224 7.224 7.711 -0.487 RESID 58 (R): N 124.810 124.810 122.568 2.242 RESID 58 (R): HA 4.074 4.074 3.899 0.175 RESID 58 (R): C 178.934 178.934 178.718 0.216 RESID 58 (R): CA 59.827 59.827 59.169 0.658 RESID 58 (R): CB 30.907 30.907 29.252 1.655 RESID 58 (R): H 8.722 8.722 8.595 0.127 RESID 59 (G): N 101.886 101.886 107.304 -5.418 RESID 59 (G): C 175.368 175.368 176.083 -0.715 RESID 59 (G): CA 47.926 47.926 47.184 0.742 RESID 59 (G): H 9.330 9.330 8.417 0.913 RESID 60 (W): N 119.582 119.582 121.102 -1.520 RESID 60 (W): HA 4.329 4.329 4.423 -0.094 RESID 60 (W): C 177.247 177.247 178.637 -1.390 RESID 60 (W): CA 59.463 59.463 59.215 0.248 RESID 60 (W): CB 29.228 29.228 28.556 0.672 RESID 60 (W): H 7.419 7.419 7.801 -0.382 RESID 61 (D): N 121.099 121.099 119.508 1.591 RESID 61 (D): HA 4.727 4.727 4.523 0.204 RESID 61 (D): C 178.796 178.796 178.939 -0.143 RESID 61 (D): CA 58.373 58.373 57.893 0.480 RESID 61 (D): CB 41.372 41.372 40.542 0.830 RESID 61 (D): H 7.361 7.361 8.298 -0.937 RESID 62 (E): N 113.092 113.092 119.419 -6.327 RESID 62 (E): HA 4.181 4.181 4.063 0.118 RESID 62 (E): C 179.414 179.414 179.203 0.211 RESID 62 (E): CA 58.466 58.466 59.032 -0.566 RESID 62 (E): CB 30.332 30.332 29.825 0.507 RESID 62 (E): H 8.347 8.347 8.209 0.138 RESID 63 (G): N 108.077 108.077 108.441 -0.364 RESID 63 (G): C 175.101 175.101 177.087 -1.986 RESID 63 (G): CA 47.121 47.121 47.487 -0.366 RESID 63 (G): H 7.896 7.896 8.730 -0.834 RESID 64 (V): N 120.637 120.637 123.519 -2.882 RESID 64 (V): HA 3.760 3.760 3.713 0.047 RESID 64 (V): C 177.196 177.196 178.314 -1.118 RESID 64 (V): CA 65.704 65.704 65.911 -0.207 RESID 64 (V): CB 31.000 31.000 31.398 -0.399 RESID 64 (V): H 8.816 8.816 8.411 0.405 RESID 65 (A): N 116.848 116.848 121.176 -4.328 RESID 65 (A): HA 4.177 4.177 4.322 -0.145 RESID 65 (A): C 177.710 177.710 178.275 -0.565 RESID 65 (A): CA 54.165 54.165 54.554 -0.389 RESID 65 (A): CB 18.466 18.466 19.059 -0.593 RESID 65 (A): H 6.552 6.552 7.934 -1.382 RESID 66 (Q): N 112.649 112.649 115.422 -2.773 RESID 66 (Q): HA 4.334 4.334 4.500 -0.166 RESID 66 (Q): C 175.697 175.697 175.664 0.033 RESID 66 (Q): CA 55.488 55.488 55.249 0.238 RESID 66 (Q): CB 30.108 30.108 28.754 1.354 RESID 66 (Q): H 7.134 7.134 7.757 -0.623 RESID 67 (M): N 122.493 122.493 120.011 2.482 RESID 67 (M): HA 4.816 4.816 4.941 -0.125 RESID 67 (M): C 171.954 171.954 174.560 -2.606 RESID 67 (M): CA 55.001 55.001 54.181 0.820 RESID 67 (M): CB 35.886 35.886 37.562 -1.676 RESID 67 (M): H 7.851 7.851 7.973 -0.122 RESID 68 (S): N 107.708 107.708 115.203 -7.495 RESID 68 (S): HA 4.885 4.885 4.679 0.206 RESID 68 (S): C 176.173 176.173 174.650 1.523 RESID 68 (S): CA 54.627 54.627 55.954 -1.327 RESID 68 (S): CB 65.918 65.918 65.180 0.738 RESID 68 (S): H 8.108 8.108 8.127 -0.019 RESID 69 (V): N 120.074 120.074 122.663 -2.589 RESID 69 (V): HA 3.067 3.067 3.512 -0.445 RESID 69 (V): C 176.552 176.552 176.711 -0.159 RESID 69 (V): CA 67.002 67.002 65.383 1.619 RESID 69 (V): CB 31.681 31.681 31.502 0.179 RESID 69 (V): H 7.515 7.515 8.132 -0.617 RESID 70 (G): N 116.701 116.701 113.393 3.308 RESID 70 (G): C 173.809 173.809 173.438 0.371 RESID 70 (G): CA 44.335 44.335 45.158 -0.823 RESID 70 (G): H 8.870 8.870 8.467 0.403 RESID 71 (Q): N 123.501 123.501 120.272 3.229 RESID 71 (Q): HA 4.121 4.121 4.771 -0.650 RESID 71 (Q): C 174.178 174.178 174.029 0.149 RESID 71 (Q): CA 55.600 55.600 54.918 0.682 RESID 71 (Q): CB 30.488 30.488 31.804 -1.316 RESID 71 (Q): H 8.669 8.669 7.896 0.773 RESID 72 (R): N 124.017 124.017 125.636 -1.619 RESID 72 (R): HA 5.578 5.578 5.286 0.292 RESID 72 (R): C 175.528 175.528 174.071 1.457 RESID 72 (R): CA 53.827 53.827 54.513 -0.686 RESID 72 (R): CB 33.646 33.646 33.821 -0.175 RESID 72 (R): H 8.636 8.636 8.759 -0.123 RESID 73 (A): N 130.252 130.252 128.071 2.181 RESID 73 (A): HA 5.175 5.175 5.135 0.040 RESID 73 (A): C 174.432 174.432 174.881 -0.449 RESID 73 (A): CA 50.938 50.938 50.992 -0.055 RESID 73 (A): CB 23.525 23.525 23.439 0.086 RESID 73 (A): H 9.802 9.802 9.234 0.568 RESID 74 (K): N 119.717 119.717 120.257 -0.540 RESID 74 (K): HA 5.356 5.356 4.588 0.768 RESID 74 (K): C 175.189 175.189 175.252 -0.063 RESID 74 (K): CA 54.725 54.725 55.550 -0.825 RESID 74 (K): CB 33.942 33.942 33.585 0.357 RESID 74 (K): H 9.201 9.201 8.422 0.779 RESID 75 (L): N 125.450 125.450 129.370 -3.920 RESID 75 (L): HA 5.272 5.272 4.938 0.335 RESID 75 (L): C 176.418 176.418 175.157 1.261 RESID 75 (L): CA 53.268 53.268 53.959 -0.690 RESID 75 (L): CB 43.546 43.546 43.316 0.230 RESID 75 (L): H 9.574 9.574 8.744 0.830 RESID 76 (V): N 126.441 126.441 126.262 0.179 RESID 76 (V): HA 4.704 4.704 4.856 -0.152 RESID 76 (V): C 177.045 177.045 174.881 2.164 RESID 76 (V): CA 62.353 62.353 60.678 1.675 RESID 76 (V): CB 32.334 32.334 31.898 0.436 RESID 76 (V): H 9.124 9.124 9.082 0.042 RESID 77 (C): N 126.617 126.617 125.988 0.629 RESID 77 (C): HA 4.996 4.996 5.597 -0.601 RESID 77 (C): C 173.221 173.221 174.021 -0.800 RESID 77 (C): CA 57.753 57.753 55.352 2.401 RESID 77 (C): CB 29.787 29.787 31.582 -1.796 RESID 77 (C): H 9.649 9.649 8.888 0.761 RESID 78 (S): N 120.981 120.981 116.426 4.555 RESID 78 (S): HA 4.658 4.658 4.760 -0.102 RESID 78 (S): C 172.804 172.804 174.231 -1.427 RESID 78 (S): CA 58.055 58.055 56.415 1.640 RESID 78 (S): CB 62.088 62.088 62.621 -0.533 RESID 78 (S): H 8.649 8.649 8.516 0.133 RESID 79 (P): HA 4.387 4.387 4.245 0.142 RESID 79 (P): C 179.963 179.963 177.919 2.044 RESID 79 (P): CA 66.459 66.459 65.062 1.397 RESID 79 (P): CB 31.261 31.261 31.839 -0.578 RESID 80 (D): N 115.842 115.842 117.761 -1.919 RESID 80 (D): HA 4.361 4.361 4.421 -0.060 RESID 80 (D): C 176.421 176.421 176.282 0.139 RESID 80 (D): CA 56.142 56.142 56.265 -0.123 RESID 80 (D): CB 39.358 39.358 40.144 -0.786 RESID 80 (D): H 8.806 8.806 8.809 -0.003 RESID 81 (Y): N 122.100 122.100 117.104 4.996 RESID 81 (Y): HA 4.338 4.338 4.541 -0.203 RESID 81 (Y): C 173.349 173.349 173.607 -0.258 RESID 81 (Y): CA 57.877 57.877 56.518 1.359 RESID 81 (Y): CB 38.114 38.114 38.724 -0.610 RESID 81 (Y): H 8.176 8.176 7.434 0.742 RESID 82 (A): N 125.509 125.509 120.943 4.566 RESID 82 (A): HA 4.376 4.376 4.306 0.070 RESID 82 (A): C 175.937 175.937 175.889 0.048 RESID 82 (A): CA 52.187 52.187 50.931 1.256 RESID 82 (A): CB 18.889 18.889 20.292 -1.403 RESID 82 (A): H 7.762 7.762 7.444 0.318 RESID 83 (Y): N 122.420 122.420 117.181 5.239 RESID 83 (Y): HA 4.533 4.533 4.522 0.011 RESID 83 (Y): C 176.565 176.565 175.959 0.606 RESID 83 (Y): CA 59.098 59.098 55.580 3.518 RESID 83 (Y): CB 38.043 38.043 36.548 1.495 RESID 83 (Y): H 9.456 9.456 7.708 1.748 RESID 84 (G): N 108.224 108.224 109.047 -0.823 RESID 84 (G): C 175.473 175.473 175.653 -0.180 RESID 84 (G): CA 46.650 46.650 46.100 0.550 RESID 84 (G): H 8.547 8.547 8.120 0.427 RESID 85 (S): HA 4.160 4.160 4.165 -0.005 RESID 85 (S): C 176.922 176.922 176.470 0.452 RESID 85 (S): CA 60.148 60.148 61.288 -1.140 RESID 85 (S): CB 62.896 62.896 63.114 -0.217 RESID 86 (R): N 120.244 120.244 122.329 -2.085 RESID 86 (R): HA 4.182 4.182 4.099 0.083 RESID 86 (R): C 179.197 179.197 177.500 1.697 RESID 86 (R): CA 57.775 57.775 57.053 0.722 RESID 86 (R): CB 31.076 31.076 30.224 0.852 RESID 86 (R): H 8.271 8.271 8.316 -0.045 RESID 87 (G): N 103.692 103.692 107.472 -3.780 RESID 87 (G): C 171.392 171.392 173.676 -2.284 RESID 87 (G): CA 44.843 44.843 45.070 -0.227 RESID 87 (G): H 7.310 7.310 7.579 -0.269 RESID 88 (H): N 121.475 121.475 117.547 3.928 RESID 88 (H): HA 5.031 5.031 4.925 0.106 RESID 88 (H): C 172.580 172.580 173.070 -0.490 RESID 88 (H): CA 52.993 52.993 54.681 -1.688 RESID 88 (H): CB 32.780 32.780 33.197 -0.417 RESID 88 (H): H 8.710 8.710 8.216 0.494 RESID 89 (P): HA 4.089 4.089 4.459 -0.370 RESID 89 (P): CA 65.056 65.056 64.259 0.797 RESID 89 (P): CB 31.815 31.815 31.210 0.605 RESID 90 (G): C 174.040 174.040 174.037 0.003 RESID 90 (G): CA 45.182 45.182 45.671 -0.489 RESID 91 (V): N 119.243 119.243 119.221 0.022 RESID 91 (V): HA 4.118 4.118 4.639 -0.521 RESID 91 (V): C 174.478 174.478 175.718 -1.240 RESID 91 (V): CA 64.294 64.294 63.740 0.554 RESID 91 (V): CB 35.916 35.916 34.414 1.502 RESID 91 (V): H 8.206 8.206 7.726 0.480 RESID 92 (I): N 119.119 119.119 119.346 -0.227 RESID 92 (I): HA 4.466 4.466 4.545 -0.079 RESID 92 (I): C 174.440 174.440 173.836 0.604 RESID 92 (I): CA 56.215 56.215 58.126 -1.911 RESID 92 (I): CB 40.820 40.820 41.499 -0.679 RESID 92 (I): H 8.366 8.366 8.038 0.328 RESID 93 (P): HA 4.676 4.676 4.750 -0.074 RESID 93 (P): CA 62.002 62.002 61.142 0.860 RESID 93 (P): CB 31.192 31.192 31.291 -0.100 RESID 94 (P): HA 3.691 3.691 4.255 -0.564 RESID 94 (P): C 176.019 176.019 175.983 0.036 RESID 94 (P): CA 63.639 63.639 62.993 0.646 RESID 94 (P): CB 33.189 33.189 31.356 1.833 RESID 95 (N): N 116.901 116.901 117.855 -0.954 RESID 95 (N): HA 3.885 3.885 4.297 -0.412 RESID 95 (N): C 173.385 173.385 173.544 -0.159 RESID 95 (N): CA 54.406 54.406 54.386 0.020 RESID 95 (N): CB 37.300 37.300 36.326 0.974 RESID 95 (N): H 8.160 8.160 8.592 -0.432 RESID 96 (A): N 121.349 121.349 121.977 -0.628 RESID 96 (A): HA 4.340 4.340 4.639 -0.299 RESID 96 (A): C 177.043 177.043 176.440 0.603 RESID 96 (A): CA 52.634 52.634 50.660 1.974 RESID 96 (A): CB 20.669 20.669 22.129 -1.460 RESID 96 (A): H 7.767 7.767 7.486 0.281 RESID 97 (T): N 121.606 121.606 118.541 3.065 RESID 97 (T): HA 4.594 4.594 4.202 0.392 RESID 97 (T): C 175.012 175.012 174.199 0.813 RESID 97 (T): CA 63.269 63.269 64.269 -1.000 RESID 97 (T): CB 69.280 69.280 69.256 0.024 RESID 97 (T): H 8.451 8.451 8.400 0.051 RESID 98 (L): N 128.165 128.165 125.705 2.460 RESID 98 (L): HA 4.839 4.839 4.523 0.316 RESID 98 (L): C 175.060 175.060 174.714 0.346 RESID 98 (L): CA 53.303 53.303 54.360 -1.057 RESID 98 (L): CB 45.999 45.999 46.737 -0.738 RESID 98 (L): H 8.568 8.568 8.519 0.049 RESID 99 (T): N 117.629 117.629 117.406 0.223 RESID 99 (T): HA 5.217 5.217 5.033 0.184 RESID 99 (T): C 173.189 173.189 173.554 -0.365 RESID 99 (T): CA 61.960 61.960 61.770 0.190 RESID 99 (T): CB 69.970 69.970 69.442 0.528 RESID 99 (T): H 8.275 8.275 8.061 0.214 RESID 100 (F): N 123.058 123.058 126.560 -3.502 RESID 100 (F): HA 5.602 5.602 5.094 0.508 RESID 100 (F): C 173.902 173.902 176.111 -2.209 RESID 100 (F): CA 55.638 55.638 56.658 -1.020 RESID 100 (F): CB 42.687 42.687 40.745 1.942 RESID 100 (F): H 9.451 9.451 9.226 0.225 RESID 101 (D): N 125.593 125.593 125.242 0.351 RESID 101 (D): HA 5.063 5.063 4.911 0.152 RESID 101 (D): C 176.641 176.641 175.714 0.927 RESID 101 (D): CA 53.325 53.325 54.575 -1.250 RESID 101 (D): CB 41.970 41.970 41.516 0.454 RESID 101 (D): H 8.813 8.813 9.113 -0.300 RESID 102 (V): N 127.441 127.441 125.948 1.493 RESID 102 (V): HA 5.001 5.001 5.013 -0.012 RESID 102 (V): C 172.994 172.994 174.558 -1.564 RESID 102 (V): CA 61.143 61.143 60.368 0.775 RESID 102 (V): CB 35.199 35.199 34.231 0.968 RESID 102 (V): H 9.562 9.562 8.797 0.765 RESID 103 (E): N 127.690 127.690 127.323 0.367 RESID 103 (E): HA 5.294 5.294 5.137 0.157 RESID 103 (E): C 175.255 175.255 175.085 0.170 RESID 103 (E): CA 53.860 53.860 54.353 -0.493 RESID 103 (E): CB 33.796 33.796 33.478 0.318 RESID 103 (E): H 9.073 9.073 8.739 0.334 RESID 104 (L): N 127.496 127.496 128.103 -0.607 RESID 104 (L): HA 4.649 4.649 4.204 0.445 RESID 104 (L): C 174.583 174.583 175.606 -1.023 RESID 104 (L): CA 54.245 54.245 55.841 -1.596 RESID 104 (L): CB 41.304 41.304 41.587 -0.283 RESID 104 (L): H 8.392 8.392 8.907 -0.515 RESID 105 (L): N 129.426 129.426 128.566 0.860 RESID 105 (L): HA 4.190 4.190 4.428 -0.238 RESID 105 (L): C 177.789 177.789 176.895 0.894 RESID 105 (L): CA 57.198 57.198 56.201 0.997 RESID 105 (L): CB 42.676 42.676 43.610 -0.934 RESID 105 (L): H 9.122 9.122 9.067 0.055 RESID 106 (R): N 111.747 111.747 115.640 -3.893 RESID 106 (R): HA 4.344 4.344 4.621 -0.277 RESID 106 (R): C 172.331 172.331 173.884 -1.553 RESID 106 (R): CA 55.556 55.556 55.209 0.347 RESID 106 (R): CB 33.157 33.157 34.671 -1.514 RESID 106 (R): H 7.540 7.540 8.058 -0.518 RESID 107 (V): N 119.614 119.614 120.250 -0.636 RESID 107 (V): HA 4.839 4.839 4.435 0.404 RESID 107 (V): C 175.030 175.030 174.069 0.961 RESID 107 (V): CA 60.719 60.719 60.398 0.321 RESID 107 (V): CB 34.091 34.091 34.886 -0.795 RESID 107 (V): H 8.075 8.075 8.357 -0.282 N HA C CA CB H RESID 3 (V): -0.807 0.174 -0.386 -1.573 -0.385 0.225 RESID 4 (Q): 0.203 -0.168 0.219 -0.266 -2.209 -0.722 RESID 5 (V): 1.601 -0.286 0.456 0.507 0.111 0.021 RESID 6 (V): 0.927 0.042 -0.022 -0.183 2.253 0.363 RESID 7 (T): 1.081 -0.156 -0.538 1.764 -0.304 0.343 RESID 8 (L): 1.264 -0.092 0.150 0.304 -0.248 0.501 RESID 9 (A): 1.519 -0.185 -0.372 1.083 0.942 0.174 RESID 10 (A): -1.338 -0.074 1.763 0.375 0.380 -0.090 RESID 11 (G): -2.180 ----- -1.299 -1.114 ----- 0.405 RESID 12 (D): -2.835 -0.272 -0.249 -0.388 -2.059 0.019 RESID 13 (E): -0.681 -0.329 -0.378 0.271 -1.046 0.156 RESID 14 (A): -0.902 -0.021 0.320 0.811 1.497 0.496 RESID 15 (T): 4.358 -0.450 -0.634 -0.918 -1.137 2.416 RESID 16 (Y): -2.267 -0.017 -2.182 -0.830 -0.611 -0.001 RESID 17 (P): ----- -0.086 -0.426 -0.224 -0.922 ----- RESID 18 (K): -1.071 0.033 -0.951 -1.422 -0.431 0.045 RESID 19 (A): -5.121 -0.554 0.859 0.227 -0.753 -0.343 RESID 20 (G): -2.777 ----- ----- 0.333 ----- -0.137 RESID 21 (Q): 0.036 0.030 -0.524 0.380 -1.351 0.229 RESID 22 (V): 0.181 -0.198 1.689 0.946 -0.834 0.322 RESID 23 (A): -1.751 -0.303 -0.355 0.121 -2.132 -0.440 RESID 24 (V): -1.098 -0.194 1.354 0.267 -1.921 -0.470 RESID 25 (V): -2.880 0.862 2.059 -1.167 -0.214 0.501 RESID 26 (H): -1.418 0.726 2.325 -0.468 3.029 -0.172 RESID 27 (Y): -5.608 0.817 -0.610 0.781 4.060 1.179 RESID 28 (T): -3.160 -0.156 -0.514 1.854 1.062 -0.282 RESID 29 (G): 4.413 ----- -1.704 0.325 ----- 0.876 RESID 30 (T): 1.501 0.408 2.047 -2.291 0.521 1.569 RESID 31 (L): -2.068 0.153 1.753 1.266 -0.999 -0.267 RESID 32 (A): -0.158 0.057 0.334 0.499 -0.344 0.718 RESID 33 (D): -2.593 -0.180 -0.097 -0.906 -0.561 -0.132 RESID 34 (G): 0.122 ----- -0.343 0.010 ----- 0.382 RESID 35 (K): 0.567 -0.235 0.166 0.979 -0.213 -0.177 RESID 36 (V): 1.769 0.232 1.645 -0.393 -0.422 0.206 RESID 37 (F): -3.081 0.314 -0.246 -0.965 -1.261 -0.344 RESID 38 (D): -1.974 0.087 -1.401 -0.540 2.600 -1.929 RESID 39 (S): -1.657 -0.218 1.051 -0.352 -2.015 -0.479 RESID 40 (S): 6.943 -0.061 1.092 0.906 -0.904 -0.571 RESID 41 (R): 3.029 -0.030 0.391 0.362 -0.609 -0.339 RESID 42 (T): -4.779 -0.118 0.559 -0.784 -0.415 -0.565 RESID 43 (R): -0.657 -0.292 0.833 2.193 1.363 -0.375 RESID 44 (G): -3.542 ----- -1.114 -0.327 ----- -0.367 RESID 45 (K): -2.522 0.081 -1.621 0.263 1.800 -0.595 RESID 46 (P): ----- 0.034 -1.806 0.419 0.857 ----- RESID 47 (F): 1.101 0.153 -1.251 -0.208 1.094 0.464 RESID 48 (R): 0.839 0.056 -0.060 -0.714 1.145 -0.468 RESID 49 (F): -0.589 -0.171 -1.391 -0.462 0.697 -0.276 RESID 50 (T): 1.709 -0.476 -1.265 -0.258 -1.069 -0.295 RESID 51 (V): 2.340 -0.203 1.317 -0.137 1.344 0.384 RESID 52 (G): 1.358 ----- 0.497 1.668 ----- 1.095 RESID 53 (R): -3.710 0.135 -1.485 -1.698 0.719 -0.267 RESID 54 (G): 4.624 ----- 0.878 1.631 ----- 0.107 RESID 55 (E): 1.099 -0.236 -0.762 0.329 0.857 0.621 RESID 56 (V): -5.358 -0.236 0.717 -2.582 2.014 -0.565 RESID 57 (I): -1.043 -0.553 0.609 2.428 -1.275 -0.487 RESID 58 (R): 2.242 0.175 0.216 0.658 1.655 0.127 RESID 59 (G): -5.418 ----- -0.715 0.742 ----- 0.913 RESID 60 (W): -1.520 -0.094 -1.390 0.248 0.672 -0.382 RESID 61 (D): 1.591 0.204 -0.143 0.480 0.830 -0.937 RESID 62 (E): -6.327 0.118 0.211 -0.566 0.507 0.138 RESID 63 (G): -0.364 ----- -1.986 -0.366 ----- -0.834 RESID 64 (V): -2.882 0.047 -1.118 -0.207 -0.399 0.405 RESID 65 (A): -4.328 -0.145 -0.565 -0.389 -0.593 -1.382 RESID 66 (Q): -2.773 -0.166 0.033 0.238 1.354 -0.623 RESID 67 (M): 2.482 -0.125 -2.606 0.820 -1.676 -0.122 RESID 68 (S): -7.495 0.206 1.523 -1.327 0.738 -0.019 RESID 69 (V): -2.589 -0.445 -0.159 1.619 0.179 -0.617 RESID 70 (G): 3.308 ----- 0.371 -0.823 ----- 0.403 RESID 71 (Q): 3.229 -0.650 0.149 0.682 -1.316 0.773 RESID 72 (R): -1.619 0.292 1.457 -0.686 -0.175 -0.123 RESID 73 (A): 2.181 0.040 -0.449 -0.055 0.086 0.568 RESID 74 (K): -0.540 0.768 -0.063 -0.825 0.357 0.779 RESID 75 (L): -3.920 0.335 1.261 -0.690 0.230 0.830 RESID 76 (V): 0.179 -0.152 2.164 1.675 0.436 0.042 RESID 77 (C): 0.629 -0.601 -0.800 2.401 -1.796 0.761 RESID 78 (S): 4.555 -0.102 -1.427 1.640 -0.533 0.133 RESID 79 (P): ----- 0.142 2.044 1.397 -0.578 ----- RESID 80 (D): -1.919 -0.060 0.139 -0.123 -0.786 -0.003 RESID 81 (Y): 4.996 -0.203 -0.258 1.359 -0.610 0.742 RESID 82 (A): 4.566 0.070 0.048 1.256 -1.403 0.318 RESID 83 (Y): 5.239 0.011 0.606 3.518 1.495 1.748 RESID 84 (G): -0.823 ----- -0.180 0.550 ----- 0.427 RESID 85 (S): ----- -0.005 0.452 -1.140 -0.217 ----- RESID 86 (R): -2.085 0.083 1.697 0.722 0.852 -0.045 RESID 87 (G): -3.780 ----- -2.284 -0.227 ----- -0.269 RESID 88 (H): 3.928 0.106 -0.490 -1.688 -0.417 0.494 RESID 89 (P): ----- -0.370 ----- 0.797 0.605 ----- RESID 90 (G): ----- ----- 0.003 -0.489 ----- ----- RESID 91 (V): 0.022 -0.521 -1.240 0.554 1.502 0.480 RESID 92 (I): -0.227 -0.079 0.604 -1.911 -0.679 0.328 RESID 93 (P): ----- -0.074 ----- 0.860 -0.100 ----- RESID 94 (P): ----- -0.564 0.036 0.646 1.833 ----- RESID 95 (N): -0.954 -0.412 -0.159 0.020 0.974 -0.432 RESID 96 (A): -0.628 -0.299 0.603 1.974 -1.460 0.281 RESID 97 (T): 3.065 0.392 0.813 -1.000 0.024 0.051 RESID 98 (L): 2.460 0.316 0.346 -1.057 -0.738 0.049 RESID 99 (T): 0.223 0.184 -0.365 0.190 0.528 0.214 RESID 100 (F): -3.502 0.508 -2.209 -1.020 1.942 0.225 RESID 101 (D): 0.351 0.152 0.927 -1.250 0.454 -0.300 RESID 102 (V): 1.493 -0.012 -1.564 0.775 0.968 0.765 RESID 103 (E): 0.367 0.157 0.170 -0.493 0.318 0.334 RESID 104 (L): -0.607 0.445 -1.023 -1.596 -0.283 -0.515 RESID 105 (L): 0.860 -0.238 0.894 0.997 -0.934 0.055 RESID 106 (R): -3.893 -0.277 -1.553 0.347 -1.514 -0.518 RESID 107 (V): -0.636 0.404 0.961 0.321 -0.795 -0.282 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 97 Average Difference: 0.391 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 120 Average Difference: 0.011 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 103 Average Difference: 0.036 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 106 Average Difference: -0.113 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 92 Average Difference: -0.035 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 97 Average Difference: -0.079 +/- 0.616 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.675 -0.146 RESID 2 (G): CA 45.354 45.354 45.277 0.077 RESID 3 (V): N 118.483 118.483 119.622 -1.139 RESID 3 (V): HA 4.960 4.960 4.929 0.031 RESID 3 (V): C 173.461 173.461 173.799 -0.338 RESID 3 (V): CA 59.148 59.148 60.661 -1.513 RESID 3 (V): CB 34.592 34.592 34.066 0.527 RESID 3 (V): H 7.648 7.648 7.434 0.214 RESID 4 (Q): N 127.234 127.234 128.152 -0.918 RESID 4 (Q): HA 4.581 4.581 4.834 -0.253 RESID 4 (Q): C 174.306 174.306 174.309 -0.003 RESID 4 (Q): CA 54.225 54.225 54.230 -0.005 RESID 4 (Q): CB 31.167 31.167 32.988 -1.821 RESID 4 (Q): H 8.249 8.249 8.980 -0.731 RESID 5 (V): N 125.759 125.759 124.245 1.514 RESID 5 (V): HA 4.567 4.567 4.875 -0.308 RESID 5 (V): C 175.967 175.967 175.547 0.420 RESID 5 (V): CA 61.836 61.836 61.321 0.515 RESID 5 (V): CB 32.677 32.677 33.153 -0.476 RESID 5 (V): H 8.686 8.686 8.593 0.093 RESID 6 (V): N 130.778 130.778 130.135 0.643 RESID 6 (V): HA 4.273 4.273 4.166 0.107 RESID 6 (V): C 176.002 176.002 175.932 0.070 RESID 6 (V): CA 61.318 61.318 61.980 -0.662 RESID 6 (V): CB 33.570 33.570 31.474 2.096 RESID 6 (V): H 9.349 9.349 8.865 0.484 RESID 7 (T): N 125.637 125.637 124.670 0.967 RESID 7 (T): HA 3.890 3.890 4.032 -0.142 RESID 7 (T): C 173.670 173.670 174.125 -0.455 RESID 7 (T): CA 66.707 66.707 64.797 1.910 RESID 7 (T): CB 68.545 68.545 68.927 -0.382 RESID 7 (T): H 8.977 8.977 8.500 0.477 RESID 8 (L): N 128.943 128.943 127.593 1.350 RESID 8 (L): HA 4.442 4.442 4.562 -0.120 RESID 8 (L): C 176.805 176.805 176.575 0.230 RESID 8 (L): CA 55.675 55.675 55.226 0.449 RESID 8 (L): CB 42.962 42.962 43.363 -0.401 RESID 8 (L): H 9.259 9.259 8.866 0.393 RESID 9 (A): N 122.590 122.590 121.356 1.234 RESID 9 (A): HA 4.464 4.464 4.631 -0.167 RESID 9 (A): C 175.507 175.507 175.982 -0.475 RESID 9 (A): CA 52.146 52.146 51.257 0.889 RESID 9 (A): CB 21.689 21.689 20.659 1.030 RESID 9 (A): H 8.184 8.184 7.945 0.239 RESID 10 (A): N 125.304 125.304 126.360 -1.056 RESID 10 (A): HA 4.087 4.087 4.120 -0.033 RESID 10 (A): C 178.701 178.701 176.976 1.725 RESID 10 (A): CA 53.174 53.174 52.867 0.307 RESID 10 (A): CB 19.651 19.651 19.311 0.340 RESID 10 (A): H 8.477 8.477 8.490 -0.013 RESID 11 (G): N 107.868 107.868 110.236 -2.368 RESID 11 (G): C 173.360 173.360 174.830 -1.470 RESID 11 (G): CA 44.119 44.119 44.938 -0.819 RESID 11 (G): H 8.526 8.526 8.351 0.175 RESID 12 (D): N 118.081 118.081 120.333 -2.252 RESID 12 (D): HA 4.164 4.164 4.425 -0.261 RESID 12 (D): C 176.548 176.548 176.958 -0.410 RESID 12 (D): CA 54.410 54.410 54.825 -0.415 RESID 12 (D): CB 39.421 39.421 41.730 -2.309 RESID 12 (D): H 8.060 8.060 8.039 0.021 RESID 13 (E): N 114.503 114.503 116.549 -2.046 RESID 13 (E): HA 3.486 3.486 3.875 -0.389 RESID 13 (E): C 174.734 174.734 174.977 -0.243 RESID 13 (E): CA 57.388 57.388 56.941 0.447 RESID 13 (E): CB 27.352 27.352 27.442 -0.090 RESID 13 (E): H 8.784 8.784 8.636 0.148 RESID 14 (A): N 118.545 118.545 120.398 -1.853 RESID 14 (A): HA 4.618 4.618 4.632 -0.014 RESID 14 (A): C 176.977 176.977 176.499 0.478 RESID 14 (A): CA 53.482 53.482 53.060 0.422 RESID 14 (A): CB 22.408 22.408 21.186 1.222 RESID 14 (A): H 8.340 8.340 7.748 0.592 RESID 15 (T): N 122.747 122.747 118.302 4.445 RESID 15 (T): HA 4.184 4.184 4.703 -0.519 RESID 15 (T): C 172.263 172.263 172.899 -0.636 RESID 15 (T): CA 61.843 61.843 62.760 -0.917 RESID 15 (T): CB 66.952 66.952 68.658 -1.706 RESID 15 (T): H 10.136 10.136 8.533 1.603 RESID 16 (Y): N 125.123 125.123 126.820 -1.697 RESID 16 (Y): HA 5.264 5.264 5.167 0.097 RESID 16 (Y): C 172.231 172.231 174.259 -2.028 RESID 16 (Y): CA 53.957 53.957 54.932 -0.975 RESID 16 (Y): CB 39.263 39.263 40.225 -0.962 RESID 16 (Y): H 8.079 8.079 8.446 -0.367 RESID 17 (P): HA 4.342 4.342 4.405 -0.063 RESID 17 (P): C 175.612 175.612 176.230 -0.618 RESID 17 (P): CA 62.666 62.666 62.835 -0.169 RESID 17 (P): CB 31.510 31.510 32.357 -0.847 RESID 18 (K): N 124.035 124.035 124.638 -0.603 RESID 18 (K): HA 4.395 4.395 4.199 0.196 RESID 18 (K): C 175.708 175.708 176.623 -0.915 RESID 18 (K): CA 53.655 53.655 55.606 -1.951 RESID 18 (K): CB 34.005 34.005 33.697 0.308 RESID 18 (K): H 8.493 8.493 8.463 0.030 RESID 19 (A): N 121.217 121.217 126.488 -5.271 RESID 19 (A): HA 3.825 3.825 4.247 -0.422 RESID 19 (A): C 179.360 179.360 178.445 0.915 RESID 19 (A): CA 53.439 53.439 53.236 0.203 RESID 19 (A): CB 17.655 17.655 17.728 -0.073 RESID 19 (A): H 8.181 8.181 8.549 -0.368 RESID 20 (G): N 110.511 110.511 113.411 -2.900 RESID 20 (G): CA 45.132 45.132 44.792 0.340 RESID 20 (G): H 8.970 8.970 9.236 -0.266 RESID 21 (Q): N 119.934 119.934 119.237 0.697 RESID 21 (Q): HA 4.502 4.502 4.410 0.092 RESID 21 (Q): C 173.665 173.665 174.133 -0.468 RESID 21 (Q): CA 55.680 55.680 55.611 0.069 RESID 21 (Q): CB 30.357 30.357 31.309 -0.952 RESID 21 (Q): H 8.179 8.179 7.809 0.370 RESID 22 (V): N 121.184 121.184 119.712 1.472 RESID 22 (V): HA 4.321 4.321 4.356 -0.035 RESID 22 (V): C 175.231 175.231 173.432 1.799 RESID 22 (V): CA 61.564 61.564 60.380 1.184 RESID 22 (V): CB 32.961 32.961 33.829 -0.868 RESID 22 (V): H 8.505 8.505 8.192 0.313 RESID 23 (A): N 128.534 128.534 130.462 -1.928 RESID 23 (A): HA 4.407 4.407 4.711 -0.304 RESID 23 (A): C 174.523 174.523 175.113 -0.590 RESID 23 (A): CA 50.295 50.295 49.991 0.304 RESID 23 (A): CB 20.451 20.451 22.293 -1.842 RESID 23 (A): H 8.429 8.429 8.797 -0.368 RESID 24 (V): N 120.915 120.915 123.763 -2.848 RESID 24 (V): HA 4.630 4.630 4.633 -0.003 RESID 24 (V): C 176.193 176.193 175.035 1.158 RESID 24 (V): CA 61.229 61.229 61.314 -0.085 RESID 24 (V): CB 31.649 31.649 32.664 -1.015 RESID 24 (V): H 7.749 7.749 8.426 -0.677 RESID 25 (V): N 117.581 117.581 119.966 -2.385 RESID 25 (V): HA 5.753 5.753 5.124 0.629 RESID 25 (V): C 175.625 175.625 173.921 1.704 RESID 25 (V): CA 58.022 58.022 58.820 -0.798 RESID 25 (V): CB 35.799 35.799 36.006 -0.207 RESID 25 (V): H 9.470 9.470 8.946 0.524 RESID 26 (H): N 119.004 119.004 120.211 -1.207 RESID 26 (H): HA 5.708 5.708 5.003 0.705 RESID 26 (H): C 176.486 176.486 174.189 2.297 RESID 26 (H): CA 54.616 54.616 54.854 -0.238 RESID 26 (H): CB 35.532 35.532 32.949 2.583 RESID 26 (H): H 8.478 8.478 8.447 0.031 RESID 27 (Y): N 117.362 117.362 122.289 -4.927 RESID 27 (Y): HA 6.388 6.388 5.569 0.819 RESID 27 (Y): C 173.969 173.969 174.318 -0.349 RESID 27 (Y): CA 56.104 56.104 55.254 0.850 RESID 27 (Y): CB 44.070 44.070 39.646 4.424 RESID 27 (Y): H 9.754 9.754 8.523 1.231 RESID 28 (T): N 116.185 116.185 120.281 -4.096 RESID 28 (T): HA 4.556 4.556 4.663 -0.107 RESID 28 (T): C 173.615 173.615 174.086 -0.471 RESID 28 (T): CA 63.145 63.145 61.794 1.351 RESID 28 (T): CB 72.780 72.780 71.507 1.273 RESID 28 (T): H 8.456 8.456 8.699 -0.243 RESID 29 (G): N 117.568 117.568 114.293 3.275 RESID 29 (G): C 171.481 171.481 172.765 -1.284 RESID 29 (G): CA 45.730 45.730 45.348 0.382 RESID 29 (G): H 9.447 9.447 8.347 1.100 RESID 30 (T): N 117.374 117.374 114.945 2.429 RESID 30 (T): HA 5.376 5.376 4.808 0.568 RESID 30 (T): C 175.178 175.178 172.915 2.263 RESID 30 (T): CA 59.426 59.426 61.542 -2.116 RESID 30 (T): CB 72.212 72.212 71.590 0.622 RESID 30 (T): H 9.227 9.227 7.409 1.818 RESID 31 (L): N 120.688 120.688 122.812 -2.124 RESID 31 (L): HA 4.649 4.649 4.372 0.277 RESID 31 (L): C 179.920 179.920 178.238 1.682 RESID 31 (L): CA 53.810 53.810 52.730 1.080 RESID 31 (L): CB 42.899 42.899 43.656 -0.757 RESID 31 (L): H 8.514 8.514 8.625 -0.111 RESID 32 (A): N 124.750 124.750 124.108 0.642 RESID 32 (A): HA 4.070 4.070 4.067 0.003 RESID 32 (A): C 178.198 178.198 177.883 0.315 RESID 32 (A): CA 55.131 55.131 54.463 0.668 RESID 32 (A): CB 18.443 18.443 18.949 -0.506 RESID 32 (A): H 9.561 9.561 9.169 0.392 RESID 33 (D): N 114.354 114.354 117.041 -2.687 RESID 33 (D): HA 4.406 4.406 4.550 -0.144 RESID 33 (D): C 177.251 177.251 177.227 0.024 RESID 33 (D): CA 53.385 53.385 53.748 -0.363 RESID 33 (D): CB 40.030 40.030 41.260 -1.230 RESID 33 (D): H 7.722 7.722 7.828 -0.106 RESID 34 (G): N 108.394 108.394 107.549 0.845 RESID 34 (G): C 174.171 174.171 173.884 0.287 RESID 34 (G): CA 44.757 44.757 44.730 0.027 RESID 34 (G): H 8.201 8.201 7.688 0.513 RESID 35 (K): N 122.230 122.230 121.949 0.281 RESID 35 (K): HA 4.052 4.052 4.240 -0.188 RESID 35 (K): C 176.470 176.470 176.753 -0.283 RESID 35 (K): CA 57.317 57.317 56.221 1.096 RESID 35 (K): CB 32.867 32.867 32.835 0.032 RESID 35 (K): H 7.893 7.893 7.972 -0.079 RESID 36 (V): N 126.791 126.791 125.289 1.502 RESID 36 (V): HA 4.348 4.348 4.013 0.335 RESID 36 (V): C 177.051 177.051 175.526 1.525 RESID 36 (V): CA 62.220 62.220 63.384 -1.164 RESID 36 (V): CB 32.428 32.428 32.632 -0.203 RESID 36 (V): H 8.554 8.554 8.358 0.196 RESID 37 (F): N 123.931 123.931 125.383 -1.452 RESID 37 (F): HA 5.012 5.012 4.757 0.255 RESID 37 (F): C 174.494 174.494 174.484 0.010 RESID 37 (F): CA 56.066 56.066 56.527 -0.461 RESID 37 (F): CB 40.607 40.607 42.162 -1.555 RESID 37 (F): H 8.161 8.161 8.481 -0.320 RESID 38 (D): N 118.725 118.725 121.247 -2.522 RESID 38 (D): HA 4.724 4.724 4.624 0.100 RESID 38 (D): C 174.312 174.312 175.855 -1.543 RESID 38 (D): CA 54.803 54.803 55.689 -0.886 RESID 38 (D): CB 44.024 44.024 41.571 2.453 RESID 38 (D): H 6.619 6.619 8.715 -2.096 RESID 39 (S): N 118.390 118.390 120.614 -2.224 RESID 39 (S): HA 4.612 4.612 4.819 -0.207 RESID 39 (S): C 174.710 174.710 173.881 0.829 RESID 39 (S): CA 56.661 56.661 57.023 -0.362 RESID 39 (S): CB 64.577 64.577 67.375 -2.798 RESID 39 (S): H 8.027 8.027 8.333 -0.306 RESID 40 (S): N 123.658 123.658 116.347 7.311 RESID 40 (S): HA 4.190 4.190 4.174 0.016 RESID 40 (S): C 176.725 176.725 176.580 0.145 RESID 40 (S): CA 60.977 60.977 60.422 0.555 RESID 40 (S): CB 61.868 61.868 62.725 -0.857 RESID 40 (S): H 8.106 8.106 8.655 -0.549 RESID 41 (R): N 123.343 123.343 120.619 2.724 RESID 41 (R): HA 3.540 3.540 4.380 -0.840 RESID 41 (R): C 179.389 179.389 178.742 0.647 RESID 41 (R): CA 59.159 59.159 59.164 -0.005 RESID 41 (R): CB 29.044 29.044 29.404 -0.360 RESID 41 (R): H 7.698 7.698 8.053 -0.355 RESID 42 (T): N 111.923 111.923 117.468 -5.545 RESID 42 (T): HA 3.912 3.912 4.181 -0.269 RESID 42 (T): C 175.726 175.726 175.662 0.064 RESID 42 (T): CA 64.426 64.426 65.236 -0.810 RESID 42 (T): CB 68.193 68.193 68.527 -0.334 RESID 42 (T): H 7.216 7.216 7.728 -0.512 RESID 43 (R): N 118.233 118.233 119.716 -1.483 RESID 43 (R): HA 4.323 4.323 4.458 -0.135 RESID 43 (R): C 177.438 177.438 176.374 1.064 RESID 43 (R): CA 57.424 57.424 55.578 1.846 RESID 43 (R): CB 31.451 31.451 30.587 0.864 RESID 43 (R): H 7.059 7.059 7.554 -0.495 RESID 44 (G): N 106.057 106.057 109.439 -3.382 RESID 44 (G): C 173.575 173.575 173.797 -0.222 RESID 44 (G): CA 45.915 45.915 45.904 0.012 RESID 44 (G): H 7.674 7.674 7.808 -0.134 RESID 45 (K): N 118.236 118.236 120.021 -1.785 RESID 45 (K): HA 4.926 4.926 4.780 0.146 RESID 45 (K): C 172.669 172.669 173.710 -1.041 RESID 45 (K): CA 53.059 53.059 53.159 -0.100 RESID 45 (K): CB 34.860 34.860 34.776 0.084 RESID 45 (K): H 7.296 7.296 7.537 -0.241 RESID 46 (P): HA 3.915 3.915 3.750 0.165 RESID 46 (P): C 174.215 174.215 175.618 -1.403 RESID 46 (P): CA 62.586 62.586 62.665 -0.079 RESID 46 (P): CB 32.569 32.569 32.143 0.426 RESID 47 (F): N 123.712 123.712 124.049 -0.337 RESID 47 (F): HA 4.851 4.851 4.707 0.144 RESID 47 (F): C 172.892 172.892 174.086 -1.194 RESID 47 (F): CA 56.991 56.991 56.783 0.208 RESID 47 (F): CB 43.021 43.021 41.327 1.694 RESID 47 (F): H 9.201 9.201 8.651 0.550 RESID 48 (R): N 125.619 125.619 126.033 -0.414 RESID 48 (R): HA 5.456 5.456 5.444 0.012 RESID 48 (R): C 174.532 174.532 174.749 -0.217 RESID 48 (R): CA 53.663 53.663 54.260 -0.597 RESID 48 (R): CB 33.693 33.693 32.384 1.309 RESID 48 (R): H 7.440 7.440 8.139 -0.699 RESID 49 (F): N 117.234 117.234 117.821 -0.587 RESID 49 (F): HA 4.659 4.659 4.758 -0.099 RESID 49 (F): C 171.727 171.727 173.218 -1.491 RESID 49 (F): CA 55.946 55.946 56.178 -0.232 RESID 49 (F): CB 41.513 41.513 40.774 0.739 RESID 49 (F): H 8.304 8.304 8.593 -0.289 RESID 50 (T): N 119.365 119.365 118.243 1.122 RESID 50 (T): HA 4.334 4.334 4.690 -0.356 RESID 50 (T): C 174.289 174.289 174.840 -0.551 RESID 50 (T): CA 62.216 62.216 62.648 -0.432 RESID 50 (T): CB 67.757 67.757 68.718 -0.961 RESID 50 (T): H 8.734 8.734 8.624 0.110 RESID 51 (V): N 130.756 130.756 128.886 1.870 RESID 51 (V): HA 3.708 3.708 4.041 -0.333 RESID 51 (V): C 177.542 177.542 176.213 1.329 RESID 51 (V): CA 64.419 64.419 63.697 0.722 RESID 51 (V): CB 31.663 31.663 29.893 1.770 RESID 51 (V): H 8.907 8.907 8.434 0.473 RESID 52 (G): N 116.129 116.129 114.688 1.441 RESID 52 (G): C 175.147 175.147 174.675 0.472 RESID 52 (G): CA 46.250 46.250 44.817 1.433 RESID 52 (G): H 9.582 9.582 8.157 1.425 RESID 53 (R): N 117.920 117.920 122.211 -4.291 RESID 53 (R): HA 4.619 4.619 4.547 0.072 RESID 53 (R): C 176.286 176.286 177.631 -1.345 RESID 53 (R): CA 54.222 54.222 55.425 -1.203 RESID 53 (R): CB 31.656 31.656 31.014 0.642 RESID 53 (R): H 7.971 7.971 8.094 -0.123 RESID 54 (G): N 112.121 112.121 108.442 3.679 RESID 54 (G): C 175.719 175.719 174.571 1.148 RESID 54 (G): CA 46.711 46.711 45.163 1.548 RESID 54 (G): H 8.908 8.908 8.743 0.165 RESID 55 (E): N 119.450 119.450 118.950 0.500 RESID 55 (E): HA 4.110 4.110 4.491 -0.381 RESID 55 (E): C 175.466 175.466 177.018 -1.552 RESID 55 (E): CA 57.513 57.513 56.840 0.673 RESID 55 (E): CB 30.838 30.838 30.400 0.438 RESID 55 (E): H 9.254 9.254 8.658 0.596 RESID 56 (V): N 108.923 108.923 113.785 -4.862 RESID 56 (V): HA 4.179 4.179 4.461 -0.282 RESID 56 (V): C 175.156 175.156 174.995 0.161 RESID 56 (V): CA 57.578 57.578 60.210 -2.632 RESID 56 (V): CB 35.813 35.813 33.889 1.924 RESID 56 (V): H 6.826 6.826 7.264 -0.438 RESID 57 (I): N 111.592 111.592 113.334 -1.742 RESID 57 (I): HA 3.800 3.800 4.266 -0.466 RESID 57 (I): C 177.148 177.148 177.171 -0.023 RESID 57 (I): CA 61.852 61.852 59.721 2.131 RESID 57 (I): CB 38.236 38.236 39.519 -1.283 RESID 57 (I): H 7.224 7.224 8.072 -0.848 RESID 58 (R): N 124.810 124.810 122.634 2.176 RESID 58 (R): HA 4.074 4.074 3.777 0.297 RESID 58 (R): C 178.934 178.934 178.358 0.576 RESID 58 (R): CA 59.827 59.827 59.720 0.107 RESID 58 (R): CB 30.907 30.907 29.645 1.262 RESID 58 (R): H 8.722 8.722 8.660 0.062 RESID 59 (G): N 101.886 101.886 107.218 -5.332 RESID 59 (G): C 175.368 175.368 176.106 -0.738 RESID 59 (G): CA 47.926 47.926 47.233 0.693 RESID 59 (G): H 9.330 9.330 8.365 0.965 RESID 60 (W): N 119.582 119.582 121.239 -1.657 RESID 60 (W): HA 4.329 4.329 4.413 -0.084 RESID 60 (W): C 177.247 177.247 178.578 -1.331 RESID 60 (W): CA 59.463 59.463 59.149 0.314 RESID 60 (W): CB 29.228 29.228 28.466 0.762 RESID 60 (W): H 7.419 7.419 7.833 -0.414 RESID 61 (D): N 121.099 121.099 119.439 1.660 RESID 61 (D): HA 4.727 4.727 4.508 0.219 RESID 61 (D): C 178.796 178.796 179.132 -0.336 RESID 61 (D): CA 58.373 58.373 57.856 0.517 RESID 61 (D): CB 41.372 41.372 40.550 0.822 RESID 61 (D): H 7.361 7.361 8.249 -0.888 RESID 62 (E): N 113.092 113.092 118.954 -5.862 RESID 62 (E): HA 4.181 4.181 4.139 0.042 RESID 62 (E): C 179.414 179.414 179.226 0.188 RESID 62 (E): CA 58.466 58.466 58.992 -0.526 RESID 62 (E): CB 30.332 30.332 29.650 0.682 RESID 62 (E): H 8.347 8.347 8.185 0.162 RESID 63 (G): N 108.077 108.077 108.639 -0.562 RESID 63 (G): C 175.101 175.101 177.027 -1.926 RESID 63 (G): CA 47.121 47.121 47.258 -0.137 RESID 63 (G): H 7.896 7.896 8.707 -0.811 RESID 64 (V): N 120.637 120.637 122.486 -1.849 RESID 64 (V): HA 3.760 3.760 3.834 -0.074 RESID 64 (V): C 177.196 177.196 178.061 -0.865 RESID 64 (V): CA 65.704 65.704 65.501 0.203 RESID 64 (V): CB 31.000 31.000 31.956 -0.956 RESID 64 (V): H 8.816 8.816 8.419 0.397 RESID 65 (A): N 116.848 116.848 122.275 -5.427 RESID 65 (A): HA 4.177 4.177 4.185 -0.008 RESID 65 (A): C 177.710 177.710 178.327 -0.617 RESID 65 (A): CA 54.165 54.165 54.625 -0.460 RESID 65 (A): CB 18.466 18.466 19.064 -0.598 RESID 65 (A): H 6.552 6.552 7.807 -1.255 RESID 66 (Q): N 112.649 112.649 115.257 -2.608 RESID 66 (Q): HA 4.334 4.334 4.465 -0.131 RESID 66 (Q): C 175.697 175.697 175.916 -0.219 RESID 66 (Q): CA 55.488 55.488 55.381 0.107 RESID 66 (Q): CB 30.108 30.108 28.907 1.201 RESID 66 (Q): H 7.134 7.134 7.830 -0.696 RESID 67 (M): N 122.493 122.493 120.396 2.097 RESID 67 (M): HA 4.816 4.816 4.888 -0.072 RESID 67 (M): C 171.954 171.954 175.031 -3.077 RESID 67 (M): CA 55.001 55.001 54.268 0.733 RESID 67 (M): CB 35.886 35.886 36.212 -0.326 RESID 67 (M): H 7.851 7.851 7.772 0.079 RESID 68 (S): N 107.708 107.708 114.280 -6.572 RESID 68 (S): HA 4.885 4.885 4.551 0.334 RESID 68 (S): C 176.173 176.173 174.204 1.969 RESID 68 (S): CA 54.627 54.627 55.842 -1.215 RESID 68 (S): CB 65.918 65.918 65.374 0.544 RESID 68 (S): H 8.108 8.108 8.171 -0.063 RESID 69 (V): N 120.074 120.074 122.517 -2.443 RESID 69 (V): HA 3.067 3.067 3.520 -0.453 RESID 69 (V): C 176.552 176.552 176.515 0.037 RESID 69 (V): CA 67.002 67.002 65.105 1.897 RESID 69 (V): CB 31.681 31.681 31.394 0.287 RESID 69 (V): H 7.515 7.515 8.145 -0.630 RESID 70 (G): N 116.701 116.701 113.634 3.067 RESID 70 (G): C 173.809 173.809 173.534 0.275 RESID 70 (G): CA 44.335 44.335 45.100 -0.765 RESID 70 (G): H 8.870 8.870 8.504 0.366 RESID 71 (Q): N 123.501 123.501 120.428 3.073 RESID 71 (Q): HA 4.121 4.121 4.856 -0.735 RESID 71 (Q): C 174.178 174.178 174.053 0.125 RESID 71 (Q): CA 55.600 55.600 54.731 0.869 RESID 71 (Q): CB 30.488 30.488 31.947 -1.459 RESID 71 (Q): H 8.669 8.669 7.950 0.719 RESID 72 (R): N 124.017 124.017 125.998 -1.981 RESID 72 (R): HA 5.578 5.578 5.402 0.176 RESID 72 (R): C 175.528 175.528 174.105 1.423 RESID 72 (R): CA 53.827 53.827 54.377 -0.549 RESID 72 (R): CB 33.646 33.646 33.817 -0.171 RESID 72 (R): H 8.636 8.636 8.769 -0.133 RESID 73 (A): N 130.252 130.252 127.835 2.417 RESID 73 (A): HA 5.175 5.175 5.074 0.101 RESID 73 (A): C 174.432 174.432 174.844 -0.412 RESID 73 (A): CA 50.938 50.938 51.189 -0.251 RESID 73 (A): CB 23.525 23.525 23.337 0.188 RESID 73 (A): H 9.802 9.802 9.204 0.598 RESID 74 (K): N 119.717 119.717 120.384 -0.667 RESID 74 (K): HA 5.356 5.356 4.598 0.758 RESID 74 (K): C 175.189 175.189 175.174 0.015 RESID 74 (K): CA 54.725 54.725 55.609 -0.884 RESID 74 (K): CB 33.942 33.942 33.766 0.176 RESID 74 (K): H 9.201 9.201 8.298 0.903 RESID 75 (L): N 125.450 125.450 129.484 -4.034 RESID 75 (L): HA 5.272 5.272 4.927 0.345 RESID 75 (L): C 176.418 176.418 175.059 1.359 RESID 75 (L): CA 53.268 53.268 53.954 -0.686 RESID 75 (L): CB 43.546 43.546 43.250 0.296 RESID 75 (L): H 9.574 9.574 8.923 0.651 RESID 76 (V): N 126.441 126.441 127.775 -1.334 RESID 76 (V): HA 4.704 4.704 5.159 -0.455 RESID 76 (V): C 177.045 177.045 174.710 2.335 RESID 76 (V): CA 62.353 62.353 59.828 2.525 RESID 76 (V): CB 32.334 32.334 32.608 -0.275 RESID 76 (V): H 9.124 9.124 9.017 0.107 RESID 77 (C): N 126.617 126.617 126.354 0.263 RESID 77 (C): HA 4.996 4.996 5.544 -0.548 RESID 77 (C): C 173.221 173.221 173.949 -0.728 RESID 77 (C): CA 57.753 57.753 55.126 2.627 RESID 77 (C): CB 29.787 29.787 31.228 -1.441 RESID 77 (C): H 9.649 9.649 9.080 0.569 RESID 78 (S): N 120.981 120.981 116.878 4.103 RESID 78 (S): HA 4.658 4.658 4.638 0.020 RESID 78 (S): C 172.804 172.804 174.542 -1.738 RESID 78 (S): CA 58.055 58.055 57.078 0.977 RESID 78 (S): CB 62.088 62.088 63.455 -1.367 RESID 78 (S): H 8.649 8.649 8.373 0.276 RESID 79 (P): HA 4.387 4.387 4.424 -0.037 RESID 79 (P): C 179.963 179.963 177.364 2.599 RESID 79 (P): CA 66.459 66.459 65.184 1.275 RESID 79 (P): CB 31.261 31.261 31.732 -0.471 RESID 80 (D): N 115.842 115.842 117.928 -2.086 RESID 80 (D): HA 4.361 4.361 4.448 -0.087 RESID 80 (D): C 176.421 176.421 176.681 -0.260 RESID 80 (D): CA 56.142 56.142 56.304 -0.162 RESID 80 (D): CB 39.358 39.358 39.888 -0.530 RESID 80 (D): H 8.806 8.806 8.814 -0.008 RESID 81 (Y): N 122.100 122.100 117.873 4.227 RESID 81 (Y): HA 4.338 4.338 4.493 -0.155 RESID 81 (Y): C 173.349 173.349 173.504 -0.155 RESID 81 (Y): CA 57.877 57.877 56.504 1.373 RESID 81 (Y): CB 38.114 38.114 38.769 -0.655 RESID 81 (Y): H 8.176 8.176 7.444 0.732 RESID 82 (A): N 125.509 125.509 120.695 4.814 RESID 82 (A): HA 4.376 4.376 4.163 0.213 RESID 82 (A): C 175.937 175.937 176.583 -0.646 RESID 82 (A): CA 52.187 52.187 50.687 1.500 RESID 82 (A): CB 18.889 18.889 20.278 -1.389 RESID 82 (A): H 7.762 7.762 7.410 0.352 RESID 83 (Y): N 122.420 122.420 118.286 4.134 RESID 83 (Y): HA 4.533 4.533 4.324 0.209 RESID 83 (Y): C 176.565 176.565 177.548 -0.983 RESID 83 (Y): CA 59.098 59.098 58.718 0.380 RESID 83 (Y): CB 38.043 38.043 37.456 0.587 RESID 83 (Y): H 9.456 9.456 8.014 1.442 RESID 84 (G): N 108.224 108.224 108.741 -0.517 RESID 84 (G): C 175.473 175.473 175.882 -0.409 RESID 84 (G): CA 46.650 46.650 46.992 -0.342 RESID 84 (G): H 8.547 8.547 8.313 0.234 RESID 85 (S): HA 4.160 4.160 4.269 -0.109 RESID 85 (S): C 176.922 176.922 176.497 0.425 RESID 85 (S): CA 60.148 60.148 61.067 -0.919 RESID 85 (S): CB 62.896 62.896 63.150 -0.254 RESID 86 (R): N 120.244 120.244 121.254 -1.010 RESID 86 (R): HA 4.182 4.182 4.140 0.042 RESID 86 (R): C 179.197 179.197 177.437 1.760 RESID 86 (R): CA 57.775 57.775 57.101 0.674 RESID 86 (R): CB 31.076 31.076 30.648 0.429 RESID 86 (R): H 8.271 8.271 7.958 0.313 RESID 87 (G): N 103.692 103.692 107.533 -3.841 RESID 87 (G): C 171.392 171.392 173.361 -1.969 RESID 87 (G): CA 44.843 44.843 44.984 -0.141 RESID 87 (G): H 7.310 7.310 7.740 -0.430 RESID 88 (H): N 121.475 121.475 120.094 1.381 RESID 88 (H): HA 5.031 5.031 4.994 0.037 RESID 88 (H): C 172.580 172.580 173.298 -0.718 RESID 88 (H): CA 52.993 52.993 54.163 -1.170 RESID 88 (H): CB 32.780 32.780 33.095 -0.315 RESID 88 (H): H 8.710 8.710 8.353 0.357 RESID 89 (P): HA 4.089 4.089 4.469 -0.380 RESID 89 (P): CA 65.056 65.056 64.213 0.843 RESID 89 (P): CB 31.815 31.815 31.218 0.597 RESID 90 (G): C 174.040 174.040 174.116 -0.076 RESID 90 (G): CA 45.182 45.182 45.825 -0.643 RESID 91 (V): N 119.243 119.243 118.255 0.988 RESID 91 (V): HA 4.118 4.118 4.654 -0.536 RESID 91 (V): C 174.478 174.478 175.502 -1.024 RESID 91 (V): CA 64.294 64.294 62.074 2.220 RESID 91 (V): CB 35.916 35.916 34.688 1.228 RESID 91 (V): H 8.206 8.206 7.729 0.477 RESID 92 (I): N 119.119 119.119 118.744 0.375 RESID 92 (I): HA 4.466 4.466 4.551 -0.085 RESID 92 (I): C 174.440 174.440 173.540 0.900 RESID 92 (I): CA 56.215 56.215 58.356 -2.141 RESID 92 (I): CB 40.820 40.820 41.470 -0.650 RESID 92 (I): H 8.366 8.366 7.940 0.426 RESID 93 (P): HA 4.676 4.676 4.766 -0.090 RESID 93 (P): CA 62.002 62.002 61.191 0.811 RESID 93 (P): CB 31.192 31.192 31.313 -0.121 RESID 94 (P): HA 3.691 3.691 4.262 -0.571 RESID 94 (P): C 176.019 176.019 176.015 0.004 RESID 94 (P): CA 63.639 63.639 63.070 0.569 RESID 94 (P): CB 33.189 33.189 31.206 1.983 RESID 95 (N): N 116.901 116.901 118.065 -1.164 RESID 95 (N): HA 3.885 3.885 4.226 -0.341 RESID 95 (N): C 173.385 173.385 173.576 -0.191 RESID 95 (N): CA 54.406 54.406 54.457 -0.051 RESID 95 (N): CB 37.300 37.300 36.238 1.062 RESID 95 (N): H 8.160 8.160 8.814 -0.654 RESID 96 (A): N 121.349 121.349 121.786 -0.437 RESID 96 (A): HA 4.340 4.340 4.649 -0.309 RESID 96 (A): C 177.043 177.043 176.293 0.750 RESID 96 (A): CA 52.634 52.634 50.736 1.899 RESID 96 (A): CB 20.669 20.669 22.173 -1.504 RESID 96 (A): H 7.767 7.767 7.331 0.436 RESID 97 (T): N 121.606 121.606 116.428 5.178 RESID 97 (T): HA 4.594 4.594 4.216 0.378 RESID 97 (T): C 175.012 175.012 174.401 0.611 RESID 97 (T): CA 63.269 63.269 64.467 -1.198 RESID 97 (T): CB 69.280 69.280 69.052 0.228 RESID 97 (T): H 8.451 8.451 8.311 0.140 RESID 98 (L): N 128.165 128.165 124.649 3.516 RESID 98 (L): HA 4.839 4.839 4.530 0.309 RESID 98 (L): C 175.060 175.060 175.344 -0.284 RESID 98 (L): CA 53.303 53.303 53.679 -0.376 RESID 98 (L): CB 45.999 45.999 45.198 0.801 RESID 98 (L): H 8.568 8.568 8.696 -0.128 RESID 99 (T): N 117.629 117.629 117.545 0.084 RESID 99 (T): HA 5.217 5.217 5.004 0.213 RESID 99 (T): C 173.189 173.189 173.462 -0.273 RESID 99 (T): CA 61.960 61.960 61.819 0.141 RESID 99 (T): CB 69.970 69.970 69.429 0.541 RESID 99 (T): H 8.275 8.275 8.131 0.144 RESID 100 (F): N 123.058 123.058 126.258 -3.200 RESID 100 (F): HA 5.602 5.602 5.039 0.563 RESID 100 (F): C 173.902 173.902 175.836 -1.934 RESID 100 (F): CA 55.638 55.638 56.932 -1.294 RESID 100 (F): CB 42.687 42.687 40.911 1.776 RESID 100 (F): H 9.451 9.451 9.397 0.054 RESID 101 (D): N 125.593 125.593 125.459 0.134 RESID 101 (D): HA 5.063 5.063 4.960 0.103 RESID 101 (D): C 176.641 176.641 175.894 0.747 RESID 101 (D): CA 53.325 53.325 55.121 -1.796 RESID 101 (D): CB 41.970 41.970 41.654 0.316 RESID 101 (D): H 8.813 8.813 9.065 -0.252 RESID 102 (V): N 127.441 127.441 126.567 0.874 RESID 102 (V): HA 5.001 5.001 4.721 0.280 RESID 102 (V): C 172.994 172.994 174.393 -1.399 RESID 102 (V): CA 61.143 61.143 61.798 -0.655 RESID 102 (V): CB 35.199 35.199 34.182 1.017 RESID 102 (V): H 9.562 9.562 8.799 0.763 RESID 103 (E): N 127.690 127.690 128.195 -0.505 RESID 103 (E): HA 5.294 5.294 4.998 0.296 RESID 103 (E): C 175.255 175.255 175.405 -0.150 RESID 103 (E): CA 53.860 53.860 54.045 -0.185 RESID 103 (E): CB 33.796 33.796 31.755 2.041 RESID 103 (E): H 9.073 9.073 8.744 0.329 RESID 104 (L): N 127.496 127.496 128.772 -1.276 RESID 104 (L): HA 4.649 4.649 4.228 0.421 RESID 104 (L): C 174.583 174.583 175.797 -1.214 RESID 104 (L): CA 54.245 54.245 55.479 -1.234 RESID 104 (L): CB 41.304 41.304 41.558 -0.254 RESID 104 (L): H 8.392 8.392 8.841 -0.449 RESID 105 (L): N 129.426 129.426 128.628 0.798 RESID 105 (L): HA 4.190 4.190 4.477 -0.287 RESID 105 (L): C 177.789 177.789 176.841 0.948 RESID 105 (L): CA 57.198 57.198 55.570 1.628 RESID 105 (L): CB 42.676 42.676 43.931 -1.255 RESID 105 (L): H 9.122 9.122 9.001 0.121 RESID 106 (R): N 111.747 111.747 115.741 -3.994 RESID 106 (R): HA 4.344 4.344 4.651 -0.307 RESID 106 (R): C 172.331 172.331 173.870 -1.539 RESID 106 (R): CA 55.556 55.556 55.083 0.473 RESID 106 (R): CB 33.157 33.157 34.911 -1.754 RESID 106 (R): H 7.540 7.540 7.866 -0.326 RESID 107 (V): N 119.614 119.614 119.599 0.015 RESID 107 (V): HA 4.839 4.839 4.378 0.461 RESID 107 (V): C 175.030 175.030 174.092 0.938 RESID 107 (V): CA 60.719 60.719 60.582 0.137 RESID 107 (V): CB 34.091 34.091 35.230 -1.139 RESID 107 (V): H 8.075 8.075 8.379 -0.304 N HA C CA CB H RESID 3 (V): -1.139 0.031 -0.338 -1.513 0.527 0.214 RESID 4 (Q): -0.918 -0.253 -0.003 -0.005 -1.821 -0.731 RESID 5 (V): 1.514 -0.308 0.420 0.515 -0.476 0.093 RESID 6 (V): 0.643 0.107 0.070 -0.662 2.096 0.484 RESID 7 (T): 0.967 -0.142 -0.455 1.910 -0.382 0.477 RESID 8 (L): 1.350 -0.120 0.230 0.449 -0.401 0.393 RESID 9 (A): 1.234 -0.167 -0.475 0.889 1.030 0.239 RESID 10 (A): -1.056 -0.033 1.725 0.307 0.340 -0.013 RESID 11 (G): -2.368 ----- -1.470 -0.819 ----- 0.175 RESID 12 (D): -2.252 -0.261 -0.410 -0.415 -2.309 0.021 RESID 13 (E): -2.046 -0.389 -0.243 0.447 -0.090 0.148 RESID 14 (A): -1.853 -0.014 0.478 0.422 1.222 0.592 RESID 15 (T): 4.445 -0.519 -0.636 -0.917 -1.706 1.603 RESID 16 (Y): -1.697 0.097 -2.028 -0.975 -0.962 -0.367 RESID 17 (P): ----- -0.063 -0.618 -0.169 -0.847 ----- RESID 18 (K): -0.603 0.196 -0.915 -1.951 0.308 0.030 RESID 19 (A): -5.271 -0.422 0.915 0.203 -0.073 -0.368 RESID 20 (G): -2.900 ----- ----- 0.340 ----- -0.266 RESID 21 (Q): 0.697 0.092 -0.468 0.069 -0.952 0.370 RESID 22 (V): 1.472 -0.035 1.799 1.184 -0.868 0.313 RESID 23 (A): -1.928 -0.304 -0.590 0.304 -1.842 -0.368 RESID 24 (V): -2.848 -0.003 1.158 -0.085 -1.015 -0.677 RESID 25 (V): -2.385 0.629 1.704 -0.798 -0.207 0.524 RESID 26 (H): -1.207 0.705 2.297 -0.238 2.583 0.031 RESID 27 (Y): -4.927 0.819 -0.349 0.850 4.424 1.231 RESID 28 (T): -4.096 -0.107 -0.471 1.351 1.273 -0.243 RESID 29 (G): 3.275 ----- -1.284 0.382 ----- 1.100 RESID 30 (T): 2.429 0.568 2.263 -2.116 0.622 1.818 RESID 31 (L): -2.124 0.277 1.682 1.080 -0.757 -0.111 RESID 32 (A): 0.642 0.003 0.315 0.668 -0.506 0.392 RESID 33 (D): -2.687 -0.144 0.024 -0.363 -1.230 -0.106 RESID 34 (G): 0.845 ----- 0.287 0.027 ----- 0.513 RESID 35 (K): 0.281 -0.188 -0.283 1.096 0.032 -0.079 RESID 36 (V): 1.502 0.335 1.525 -1.164 -0.203 0.196 RESID 37 (F): -1.452 0.255 0.010 -0.461 -1.555 -0.320 RESID 38 (D): -2.522 0.100 -1.543 -0.886 2.453 -2.096 RESID 39 (S): -2.224 -0.207 0.829 -0.362 -2.798 -0.306 RESID 40 (S): 7.311 0.016 0.145 0.555 -0.857 -0.549 RESID 41 (R): 2.724 -0.840 0.647 -0.005 -0.360 -0.355 RESID 42 (T): -5.545 -0.269 0.064 -0.810 -0.334 -0.512 RESID 43 (R): -1.483 -0.135 1.064 1.846 0.864 -0.495 RESID 44 (G): -3.382 ----- -0.222 0.012 ----- -0.134 RESID 45 (K): -1.785 0.146 -1.041 -0.100 0.084 -0.241 RESID 46 (P): ----- 0.165 -1.403 -0.079 0.426 ----- RESID 47 (F): -0.337 0.144 -1.194 0.208 1.694 0.550 RESID 48 (R): -0.414 0.012 -0.217 -0.597 1.309 -0.699 RESID 49 (F): -0.587 -0.099 -1.491 -0.232 0.739 -0.289 RESID 50 (T): 1.122 -0.356 -0.551 -0.432 -0.961 0.110 RESID 51 (V): 1.870 -0.333 1.329 0.722 1.770 0.473 RESID 52 (G): 1.441 ----- 0.472 1.433 ----- 1.425 RESID 53 (R): -4.291 0.072 -1.345 -1.203 0.642 -0.123 RESID 54 (G): 3.679 ----- 1.148 1.548 ----- 0.165 RESID 55 (E): 0.500 -0.381 -1.552 0.673 0.438 0.596 RESID 56 (V): -4.862 -0.282 0.161 -2.632 1.924 -0.438 RESID 57 (I): -1.742 -0.466 -0.023 2.131 -1.283 -0.848 RESID 58 (R): 2.176 0.297 0.576 0.107 1.262 0.062 RESID 59 (G): -5.332 ----- -0.738 0.693 ----- 0.965 RESID 60 (W): -1.657 -0.084 -1.331 0.314 0.762 -0.414 RESID 61 (D): 1.660 0.219 -0.336 0.517 0.822 -0.888 RESID 62 (E): -5.862 0.042 0.188 -0.526 0.682 0.162 RESID 63 (G): -0.562 ----- -1.926 -0.137 ----- -0.811 RESID 64 (V): -1.849 -0.074 -0.865 0.203 -0.956 0.397 RESID 65 (A): -5.427 -0.008 -0.617 -0.460 -0.598 -1.255 RESID 66 (Q): -2.608 -0.131 -0.219 0.107 1.201 -0.696 RESID 67 (M): 2.097 -0.072 -3.077 0.733 -0.326 0.079 RESID 68 (S): -6.572 0.334 1.969 -1.215 0.544 -0.063 RESID 69 (V): -2.443 -0.453 0.037 1.897 0.287 -0.630 RESID 70 (G): 3.067 ----- 0.275 -0.765 ----- 0.366 RESID 71 (Q): 3.073 -0.735 0.125 0.869 -1.459 0.719 RESID 72 (R): -1.981 0.176 1.423 -0.549 -0.171 -0.133 RESID 73 (A): 2.417 0.101 -0.412 -0.251 0.188 0.598 RESID 74 (K): -0.667 0.758 0.015 -0.884 0.176 0.903 RESID 75 (L): -4.034 0.345 1.359 -0.686 0.296 0.651 RESID 76 (V): -1.334 -0.455 2.335 2.525 -0.275 0.107 RESID 77 (C): 0.263 -0.548 -0.728 2.627 -1.441 0.569 RESID 78 (S): 4.103 0.020 -1.738 0.977 -1.367 0.276 RESID 79 (P): ----- -0.037 2.599 1.275 -0.471 ----- RESID 80 (D): -2.086 -0.087 -0.260 -0.162 -0.530 -0.008 RESID 81 (Y): 4.227 -0.155 -0.155 1.373 -0.655 0.732 RESID 82 (A): 4.814 0.213 -0.646 1.500 -1.389 0.352 RESID 83 (Y): 4.134 0.209 -0.983 0.380 0.587 1.442 RESID 84 (G): -0.517 ----- -0.409 -0.342 ----- 0.234 RESID 85 (S): ----- -0.109 0.425 -0.919 -0.254 ----- RESID 86 (R): -1.010 0.042 1.760 0.674 0.429 0.313 RESID 87 (G): -3.841 ----- -1.969 -0.141 ----- -0.430 RESID 88 (H): 1.381 0.037 -0.718 -1.170 -0.315 0.357 RESID 89 (P): ----- -0.380 ----- 0.843 0.597 ----- RESID 90 (G): ----- ----- -0.076 -0.643 ----- ----- RESID 91 (V): 0.988 -0.536 -1.024 2.220 1.228 0.477 RESID 92 (I): 0.375 -0.085 0.900 -2.141 -0.650 0.426 RESID 93 (P): ----- -0.090 ----- 0.811 -0.121 ----- RESID 94 (P): ----- -0.571 0.004 0.569 1.983 ----- RESID 95 (N): -1.164 -0.341 -0.191 -0.051 1.062 -0.654 RESID 96 (A): -0.437 -0.309 0.750 1.899 -1.504 0.436 RESID 97 (T): 5.178 0.378 0.611 -1.198 0.228 0.140 RESID 98 (L): 3.516 0.309 -0.284 -0.376 0.801 -0.128 RESID 99 (T): 0.084 0.213 -0.273 0.141 0.541 0.144 RESID 100 (F): -3.200 0.563 -1.934 -1.294 1.776 0.054 RESID 101 (D): 0.134 0.103 0.747 -1.796 0.316 -0.252 RESID 102 (V): 0.874 0.280 -1.399 -0.655 1.017 0.763 RESID 103 (E): -0.505 0.296 -0.150 -0.185 2.041 0.329 RESID 104 (L): -1.276 0.421 -1.214 -1.234 -0.254 -0.449 RESID 105 (L): 0.798 -0.287 0.948 1.628 -1.255 0.121 RESID 106 (R): -3.994 -0.307 -1.539 0.473 -1.754 -0.326 RESID 107 (V): 0.015 0.461 0.938 0.137 -1.139 -0.304 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 97 Average Difference: 0.495 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 120 Average Difference: 0.007 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 103 Average Difference: 0.060 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 106 Average Difference: -0.089 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 92 Average Difference: -0.043 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 97 Average Difference: -0.085 +/- 0.603 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.410 0.119 RESID 2 (G): CA 45.354 45.354 44.912 0.442 RESID 3 (V): N 118.483 118.483 119.442 -0.959 RESID 3 (V): HA 4.960 4.960 4.665 0.295 RESID 3 (V): C 173.461 173.461 173.610 -0.149 RESID 3 (V): CA 59.148 59.148 60.375 -1.227 RESID 3 (V): CB 34.592 34.592 33.975 0.617 RESID 3 (V): H 7.648 7.648 7.427 0.221 RESID 4 (Q): N 127.234 127.234 127.647 -0.413 RESID 4 (Q): HA 4.581 4.581 4.762 -0.181 RESID 4 (Q): C 174.306 174.306 174.084 0.222 RESID 4 (Q): CA 54.225 54.225 53.575 0.650 RESID 4 (Q): CB 31.167 31.167 32.262 -1.095 RESID 4 (Q): H 8.249 8.249 8.846 -0.597 RESID 5 (V): N 125.759 125.759 124.928 0.831 RESID 5 (V): HA 4.567 4.567 4.842 -0.275 RESID 5 (V): C 175.967 175.967 175.620 0.347 RESID 5 (V): CA 61.836 61.836 61.134 0.702 RESID 5 (V): CB 32.677 32.677 32.516 0.161 RESID 5 (V): H 8.686 8.686 8.583 0.103 RESID 6 (V): N 130.778 130.778 129.993 0.785 RESID 6 (V): HA 4.273 4.273 4.218 0.055 RESID 6 (V): C 176.002 176.002 175.949 0.053 RESID 6 (V): CA 61.318 61.318 61.406 -0.088 RESID 6 (V): CB 33.570 33.570 31.146 2.424 RESID 6 (V): H 9.349 9.349 8.994 0.355 RESID 7 (T): N 125.637 125.637 124.584 1.053 RESID 7 (T): HA 3.890 3.890 4.035 -0.145 RESID 7 (T): C 173.670 173.670 174.140 -0.470 RESID 7 (T): CA 66.707 66.707 64.736 1.971 RESID 7 (T): CB 68.545 68.545 68.846 -0.301 RESID 7 (T): H 8.977 8.977 8.475 0.502 RESID 8 (L): N 128.943 128.943 127.553 1.390 RESID 8 (L): HA 4.442 4.442 4.553 -0.111 RESID 8 (L): C 176.805 176.805 176.593 0.212 RESID 8 (L): CA 55.675 55.675 55.267 0.409 RESID 8 (L): CB 42.962 42.962 43.322 -0.360 RESID 8 (L): H 9.259 9.259 8.698 0.561 RESID 9 (A): N 122.590 122.590 121.086 1.504 RESID 9 (A): HA 4.464 4.464 4.647 -0.183 RESID 9 (A): C 175.507 175.507 175.927 -0.420 RESID 9 (A): CA 52.146 52.146 51.282 0.864 RESID 9 (A): CB 21.689 21.689 20.831 0.858 RESID 9 (A): H 8.184 8.184 8.050 0.134 RESID 10 (A): N 125.304 125.304 125.983 -0.679 RESID 10 (A): HA 4.087 4.087 4.133 -0.046 RESID 10 (A): C 178.701 178.701 176.925 1.776 RESID 10 (A): CA 53.174 53.174 52.994 0.180 RESID 10 (A): CB 19.651 19.651 19.450 0.202 RESID 10 (A): H 8.477 8.477 8.507 -0.030 RESID 11 (G): N 107.868 107.868 108.080 -0.212 RESID 11 (G): C 173.360 173.360 174.493 -1.133 RESID 11 (G): CA 44.119 44.119 45.401 -1.282 RESID 11 (G): H 8.526 8.526 8.050 0.476 RESID 12 (D): N 118.081 118.081 121.007 -2.926 RESID 12 (D): HA 4.164 4.164 4.623 -0.459 RESID 12 (D): C 176.548 176.548 176.066 0.482 RESID 12 (D): CA 54.410 54.410 54.311 0.099 RESID 12 (D): CB 39.421 39.421 41.209 -1.788 RESID 12 (D): H 8.060 8.060 8.086 -0.026 RESID 13 (E): N 114.503 114.503 114.914 -0.411 RESID 13 (E): HA 3.486 3.486 3.837 -0.351 RESID 13 (E): C 174.734 174.734 175.566 -0.832 RESID 13 (E): CA 57.388 57.388 57.117 0.272 RESID 13 (E): CB 27.352 27.352 27.224 0.127 RESID 13 (E): H 8.784 8.784 8.245 0.539 RESID 14 (A): N 118.545 118.545 120.547 -2.002 RESID 14 (A): HA 4.618 4.618 4.603 0.015 RESID 14 (A): C 176.977 176.977 176.742 0.235 RESID 14 (A): CA 53.482 53.482 52.692 0.790 RESID 14 (A): CB 22.408 22.408 20.627 1.781 RESID 14 (A): H 8.340 8.340 8.150 0.190 RESID 15 (T): N 122.747 122.747 117.478 5.269 RESID 15 (T): HA 4.184 4.184 4.662 -0.478 RESID 15 (T): C 172.263 172.263 173.171 -0.908 RESID 15 (T): CA 61.843 61.843 62.934 -1.091 RESID 15 (T): CB 66.952 66.952 68.422 -1.470 RESID 15 (T): H 10.136 10.136 7.778 2.358 RESID 16 (Y): N 125.123 125.123 127.426 -2.303 RESID 16 (Y): HA 5.264 5.264 5.059 0.205 RESID 16 (Y): C 172.231 172.231 174.595 -2.364 RESID 16 (Y): CA 53.957 53.957 54.990 -1.034 RESID 16 (Y): CB 39.263 39.263 39.583 -0.320 RESID 16 (Y): H 8.079 8.079 8.529 -0.450 RESID 17 (P): HA 4.342 4.342 4.466 -0.124 RESID 17 (P): C 175.612 175.612 175.496 0.116 RESID 17 (P): CA 62.666 62.666 62.678 -0.012 RESID 17 (P): CB 31.510 31.510 33.063 -1.553 RESID 18 (K): N 124.035 124.035 121.430 2.605 RESID 18 (K): HA 4.395 4.395 4.456 -0.061 RESID 18 (K): C 175.708 175.708 176.469 -0.761 RESID 18 (K): CA 53.655 53.655 55.222 -1.567 RESID 18 (K): CB 34.005 34.005 34.177 -0.172 RESID 18 (K): H 8.493 8.493 8.507 -0.014 RESID 19 (A): N 121.217 121.217 127.702 -6.485 RESID 19 (A): HA 3.825 3.825 4.213 -0.388 RESID 19 (A): C 179.360 179.360 178.381 0.979 RESID 19 (A): CA 53.439 53.439 53.353 0.086 RESID 19 (A): CB 17.655 17.655 18.220 -0.565 RESID 19 (A): H 8.181 8.181 8.694 -0.513 RESID 20 (G): N 110.511 110.511 112.306 -1.795 RESID 20 (G): CA 45.132 45.132 44.898 0.234 RESID 20 (G): H 8.970 8.970 9.209 -0.239 RESID 21 (Q): N 119.934 119.934 120.232 -0.298 RESID 21 (Q): HA 4.502 4.502 4.433 0.069 RESID 21 (Q): C 173.665 173.665 174.912 -1.247 RESID 21 (Q): CA 55.680 55.680 55.231 0.449 RESID 21 (Q): CB 30.357 30.357 31.437 -1.080 RESID 21 (Q): H 8.179 8.179 7.929 0.250 RESID 22 (V): N 121.184 121.184 119.398 1.786 RESID 22 (V): HA 4.321 4.321 4.197 0.124 RESID 22 (V): C 175.231 175.231 174.389 0.842 RESID 22 (V): CA 61.564 61.564 62.437 -0.873 RESID 22 (V): CB 32.961 32.961 32.404 0.557 RESID 22 (V): H 8.505 8.505 8.224 0.281 RESID 23 (A): N 128.534 128.534 128.846 -0.312 RESID 23 (A): HA 4.407 4.407 4.774 -0.367 RESID 23 (A): C 174.523 174.523 175.270 -0.747 RESID 23 (A): CA 50.295 50.295 50.422 -0.128 RESID 23 (A): CB 20.451 20.451 22.269 -1.818 RESID 23 (A): H 8.429 8.429 8.779 -0.350 RESID 24 (V): N 120.915 120.915 125.008 -4.093 RESID 24 (V): HA 4.630 4.630 4.536 0.094 RESID 24 (V): C 176.193 176.193 174.977 1.216 RESID 24 (V): CA 61.229 61.229 61.595 -0.366 RESID 24 (V): CB 31.649 31.649 32.754 -1.105 RESID 24 (V): H 7.749 7.749 8.437 -0.688 RESID 25 (V): N 117.581 117.581 119.779 -2.198 RESID 25 (V): HA 5.753 5.753 4.974 0.779 RESID 25 (V): C 175.625 175.625 173.734 1.891 RESID 25 (V): CA 58.022 58.022 58.708 -0.686 RESID 25 (V): CB 35.799 35.799 35.956 -0.157 RESID 25 (V): H 9.470 9.470 8.843 0.627 RESID 26 (H): N 119.004 119.004 120.633 -1.629 RESID 26 (H): HA 5.708 5.708 5.007 0.701 RESID 26 (H): C 176.486 176.486 174.150 2.336 RESID 26 (H): CA 54.616 54.616 55.169 -0.553 RESID 26 (H): CB 35.532 35.532 32.463 3.069 RESID 26 (H): H 8.478 8.478 8.682 -0.204 RESID 27 (Y): N 117.362 117.362 123.058 -5.696 RESID 27 (Y): HA 6.388 6.388 5.611 0.777 RESID 27 (Y): C 173.969 173.969 174.445 -0.476 RESID 27 (Y): CA 56.104 56.104 55.155 0.949 RESID 27 (Y): CB 44.070 44.070 40.173 3.897 RESID 27 (Y): H 9.754 9.754 8.579 1.175 RESID 28 (T): N 116.185 116.185 119.977 -3.792 RESID 28 (T): HA 4.556 4.556 4.725 -0.169 RESID 28 (T): C 173.615 173.615 174.203 -0.588 RESID 28 (T): CA 63.145 63.145 61.363 1.782 RESID 28 (T): CB 72.780 72.780 71.806 0.974 RESID 28 (T): H 8.456 8.456 8.612 -0.156 RESID 29 (G): N 117.568 117.568 112.736 4.832 RESID 29 (G): C 171.481 171.481 173.296 -1.815 RESID 29 (G): CA 45.730 45.730 45.045 0.685 RESID 29 (G): H 9.447 9.447 8.447 1.000 RESID 30 (T): N 117.374 117.374 116.065 1.309 RESID 30 (T): HA 5.376 5.376 4.784 0.592 RESID 30 (T): C 175.178 175.178 172.998 2.180 RESID 30 (T): CA 59.426 59.426 61.193 -1.767 RESID 30 (T): CB 72.212 72.212 71.894 0.318 RESID 30 (T): H 9.227 9.227 7.563 1.664 RESID 31 (L): N 120.688 120.688 121.924 -1.236 RESID 31 (L): HA 4.649 4.649 4.376 0.273 RESID 31 (L): C 179.920 179.920 177.520 2.400 RESID 31 (L): CA 53.810 53.810 52.772 1.038 RESID 31 (L): CB 42.899 42.899 43.839 -0.940 RESID 31 (L): H 8.514 8.514 8.691 -0.177 RESID 32 (A): N 124.750 124.750 123.860 0.890 RESID 32 (A): HA 4.070 4.070 4.066 0.004 RESID 32 (A): C 178.198 178.198 177.727 0.471 RESID 32 (A): CA 55.131 55.131 54.475 0.656 RESID 32 (A): CB 18.443 18.443 18.926 -0.483 RESID 32 (A): H 9.561 9.561 9.064 0.497 RESID 33 (D): N 114.354 114.354 116.431 -2.077 RESID 33 (D): HA 4.406 4.406 4.579 -0.173 RESID 33 (D): C 177.251 177.251 177.228 0.023 RESID 33 (D): CA 53.385 53.385 54.275 -0.890 RESID 33 (D): CB 40.030 40.030 40.773 -0.744 RESID 33 (D): H 7.722 7.722 7.898 -0.176 RESID 34 (G): N 108.394 108.394 108.109 0.285 RESID 34 (G): C 174.171 174.171 173.910 0.261 RESID 34 (G): CA 44.757 44.757 44.804 -0.047 RESID 34 (G): H 8.201 8.201 7.778 0.423 RESID 35 (K): N 122.230 122.230 121.746 0.484 RESID 35 (K): HA 4.052 4.052 4.235 -0.183 RESID 35 (K): C 176.470 176.470 176.435 0.035 RESID 35 (K): CA 57.317 57.317 56.468 0.849 RESID 35 (K): CB 32.867 32.867 33.000 -0.133 RESID 35 (K): H 7.893 7.893 7.848 0.045 RESID 36 (V): N 126.791 126.791 125.208 1.583 RESID 36 (V): HA 4.348 4.348 4.072 0.276 RESID 36 (V): C 177.051 177.051 175.532 1.519 RESID 36 (V): CA 62.220 62.220 63.586 -1.366 RESID 36 (V): CB 32.428 32.428 32.783 -0.355 RESID 36 (V): H 8.554 8.554 8.292 0.262 RESID 37 (F): N 123.931 123.931 125.693 -1.762 RESID 37 (F): HA 5.012 5.012 4.742 0.270 RESID 37 (F): C 174.494 174.494 175.185 -0.691 RESID 37 (F): CA 56.066 56.066 56.195 -0.129 RESID 37 (F): CB 40.607 40.607 42.017 -1.410 RESID 37 (F): H 8.161 8.161 8.411 -0.250 RESID 38 (D): N 118.725 118.725 121.615 -2.890 RESID 38 (D): HA 4.724 4.724 4.604 0.120 RESID 38 (D): C 174.312 174.312 176.064 -1.752 RESID 38 (D): CA 54.803 54.803 55.808 -1.005 RESID 38 (D): CB 44.024 44.024 41.599 2.425 RESID 38 (D): H 6.619 6.619 8.691 -2.072 RESID 39 (S): N 118.390 118.390 120.204 -1.814 RESID 39 (S): HA 4.612 4.612 4.908 -0.296 RESID 39 (S): C 174.710 174.710 173.849 0.861 RESID 39 (S): CA 56.661 56.661 56.661 -0.000 RESID 39 (S): CB 64.577 64.577 66.613 -2.036 RESID 39 (S): H 8.027 8.027 8.125 -0.098 RESID 40 (S): N 123.658 123.658 116.655 7.003 RESID 40 (S): HA 4.190 4.190 4.166 0.024 RESID 40 (S): C 176.725 176.725 176.595 0.130 RESID 40 (S): CA 60.977 60.977 60.402 0.575 RESID 40 (S): CB 61.868 61.868 62.459 -0.591 RESID 40 (S): H 8.106 8.106 8.708 -0.602 RESID 41 (R): N 123.343 123.343 121.028 2.315 RESID 41 (R): HA 3.540 3.540 3.939 -0.399 RESID 41 (R): C 179.389 179.389 178.804 0.585 RESID 41 (R): CA 59.159 59.159 59.045 0.114 RESID 41 (R): CB 29.044 29.044 29.639 -0.595 RESID 41 (R): H 7.698 7.698 8.127 -0.429 RESID 42 (T): N 111.923 111.923 116.372 -4.449 RESID 42 (T): HA 3.912 3.912 4.080 -0.168 RESID 42 (T): C 175.726 175.726 175.681 0.045 RESID 42 (T): CA 64.426 64.426 65.100 -0.674 RESID 42 (T): CB 68.193 68.193 68.251 -0.058 RESID 42 (T): H 7.216 7.216 7.693 -0.477 RESID 43 (R): N 118.233 118.233 118.938 -0.705 RESID 43 (R): HA 4.323 4.323 4.611 -0.288 RESID 43 (R): C 177.438 177.438 176.443 0.995 RESID 43 (R): CA 57.424 57.424 55.378 2.046 RESID 43 (R): CB 31.451 31.451 30.794 0.657 RESID 43 (R): H 7.059 7.059 7.558 -0.499 RESID 44 (G): N 106.057 106.057 108.742 -2.685 RESID 44 (G): C 173.575 173.575 174.551 -0.976 RESID 44 (G): CA 45.915 45.915 46.066 -0.151 RESID 44 (G): H 7.674 7.674 8.104 -0.430 RESID 45 (K): N 118.236 118.236 119.519 -1.283 RESID 45 (K): HA 4.926 4.926 4.727 0.199 RESID 45 (K): C 172.669 172.669 173.610 -0.941 RESID 45 (K): CA 53.059 53.059 53.484 -0.426 RESID 45 (K): CB 34.860 34.860 35.842 -0.982 RESID 45 (K): H 7.296 7.296 7.662 -0.366 RESID 46 (P): HA 3.915 3.915 3.423 0.492 RESID 46 (P): C 174.215 174.215 175.789 -1.574 RESID 46 (P): CA 62.586 62.586 61.956 0.630 RESID 46 (P): CB 32.569 32.569 31.869 0.700 RESID 47 (F): N 123.712 123.712 123.728 -0.016 RESID 47 (F): HA 4.851 4.851 4.662 0.189 RESID 47 (F): C 172.892 172.892 174.431 -1.539 RESID 47 (F): CA 56.991 56.991 57.372 -0.381 RESID 47 (F): CB 43.021 43.021 41.264 1.757 RESID 47 (F): H 9.201 9.201 8.644 0.557 RESID 48 (R): N 125.619 125.619 125.737 -0.118 RESID 48 (R): HA 5.456 5.456 5.374 0.082 RESID 48 (R): C 174.532 174.532 174.876 -0.344 RESID 48 (R): CA 53.663 53.663 54.356 -0.693 RESID 48 (R): CB 33.693 33.693 32.050 1.643 RESID 48 (R): H 7.440 7.440 8.155 -0.715 RESID 49 (F): N 117.234 117.234 118.980 -1.746 RESID 49 (F): HA 4.659 4.659 4.920 -0.261 RESID 49 (F): C 171.727 171.727 173.704 -1.977 RESID 49 (F): CA 55.946 55.946 56.456 -0.510 RESID 49 (F): CB 41.513 41.513 41.404 0.109 RESID 49 (F): H 8.304 8.304 8.529 -0.225 RESID 50 (T): N 119.365 119.365 119.071 0.294 RESID 50 (T): HA 4.334 4.334 4.607 -0.273 RESID 50 (T): C 174.289 174.289 175.376 -1.087 RESID 50 (T): CA 62.216 62.216 62.942 -0.726 RESID 50 (T): CB 67.757 67.757 69.074 -1.317 RESID 50 (T): H 8.734 8.734 8.839 -0.105 RESID 51 (V): N 130.756 130.756 128.249 2.507 RESID 51 (V): HA 3.708 3.708 3.989 -0.281 RESID 51 (V): C 177.542 177.542 176.136 1.406 RESID 51 (V): CA 64.419 64.419 63.992 0.427 RESID 51 (V): CB 31.663 31.663 29.551 2.112 RESID 51 (V): H 8.907 8.907 8.536 0.371 RESID 52 (G): N 116.129 116.129 114.835 1.294 RESID 52 (G): C 175.147 175.147 174.598 0.549 RESID 52 (G): CA 46.250 46.250 44.642 1.608 RESID 52 (G): H 9.582 9.582 8.475 1.107 RESID 53 (R): N 117.920 117.920 121.544 -3.624 RESID 53 (R): HA 4.619 4.619 4.468 0.151 RESID 53 (R): C 176.286 176.286 177.762 -1.476 RESID 53 (R): CA 54.222 54.222 55.777 -1.555 RESID 53 (R): CB 31.656 31.656 30.873 0.783 RESID 53 (R): H 7.971 7.971 8.219 -0.248 RESID 54 (G): N 112.121 112.121 108.382 3.739 RESID 54 (G): C 175.719 175.719 174.692 1.027 RESID 54 (G): CA 46.711 46.711 45.123 1.588 RESID 54 (G): H 8.908 8.908 8.736 0.172 RESID 55 (E): N 119.450 119.450 119.027 0.423 RESID 55 (E): HA 4.110 4.110 4.378 -0.268 RESID 55 (E): C 175.466 175.466 176.950 -1.484 RESID 55 (E): CA 57.513 57.513 57.403 0.110 RESID 55 (E): CB 30.838 30.838 30.296 0.542 RESID 55 (E): H 9.254 9.254 8.536 0.718 RESID 56 (V): N 108.923 108.923 112.425 -3.502 RESID 56 (V): HA 4.179 4.179 4.336 -0.157 RESID 56 (V): C 175.156 175.156 174.855 0.301 RESID 56 (V): CA 57.578 57.578 59.652 -2.074 RESID 56 (V): CB 35.813 35.813 33.955 1.858 RESID 56 (V): H 6.826 6.826 7.229 -0.403 RESID 57 (I): N 111.592 111.592 113.535 -1.943 RESID 57 (I): HA 3.800 3.800 4.246 -0.446 RESID 57 (I): C 177.148 177.148 177.054 0.094 RESID 57 (I): CA 61.852 61.852 60.066 1.786 RESID 57 (I): CB 38.236 38.236 39.590 -1.353 RESID 57 (I): H 7.224 7.224 8.071 -0.847 RESID 58 (R): N 124.810 124.810 123.213 1.597 RESID 58 (R): HA 4.074 4.074 3.860 0.214 RESID 58 (R): C 178.934 178.934 178.472 0.462 RESID 58 (R): CA 59.827 59.827 59.051 0.776 RESID 58 (R): CB 30.907 30.907 29.189 1.718 RESID 58 (R): H 8.722 8.722 8.580 0.142 RESID 59 (G): N 101.886 101.886 107.386 -5.500 RESID 59 (G): C 175.368 175.368 176.144 -0.776 RESID 59 (G): CA 47.926 47.926 47.258 0.668 RESID 59 (G): H 9.330 9.330 8.459 0.871 RESID 60 (W): N 119.582 119.582 121.569 -1.987 RESID 60 (W): HA 4.329 4.329 4.424 -0.095 RESID 60 (W): C 177.247 177.247 178.491 -1.244 RESID 60 (W): CA 59.463 59.463 59.337 0.126 RESID 60 (W): CB 29.228 29.228 28.613 0.616 RESID 60 (W): H 7.419 7.419 7.919 -0.500 RESID 61 (D): N 121.099 121.099 119.443 1.656 RESID 61 (D): HA 4.727 4.727 4.452 0.275 RESID 61 (D): C 178.796 178.796 178.779 0.017 RESID 61 (D): CA 58.373 58.373 57.797 0.576 RESID 61 (D): CB 41.372 41.372 40.631 0.741 RESID 61 (D): H 7.361 7.361 8.365 -1.004 RESID 62 (E): N 113.092 113.092 119.526 -6.434 RESID 62 (E): HA 4.181 4.181 4.076 0.105 RESID 62 (E): C 179.414 179.414 179.259 0.155 RESID 62 (E): CA 58.466 58.466 58.876 -0.410 RESID 62 (E): CB 30.332 30.332 29.781 0.551 RESID 62 (E): H 8.347 8.347 8.196 0.151 RESID 63 (G): N 108.077 108.077 108.622 -0.545 RESID 63 (G): C 175.101 175.101 176.758 -1.657 RESID 63 (G): CA 47.121 47.121 47.213 -0.092 RESID 63 (G): H 7.896 7.896 8.640 -0.744 RESID 64 (V): N 120.637 120.637 122.719 -2.082 RESID 64 (V): HA 3.760 3.760 3.692 0.068 RESID 64 (V): C 177.196 177.196 177.876 -0.680 RESID 64 (V): CA 65.704 65.704 65.789 -0.085 RESID 64 (V): CB 31.000 31.000 32.072 -1.072 RESID 64 (V): H 8.816 8.816 8.413 0.403 RESID 65 (A): N 116.848 116.848 122.904 -6.056 RESID 65 (A): HA 4.177 4.177 4.117 0.060 RESID 65 (A): C 177.710 177.710 178.663 -0.953 RESID 65 (A): CA 54.165 54.165 54.638 -0.473 RESID 65 (A): CB 18.466 18.466 18.832 -0.366 RESID 65 (A): H 6.552 6.552 7.758 -1.206 RESID 66 (Q): N 112.649 112.649 115.893 -3.244 RESID 66 (Q): HA 4.334 4.334 4.534 -0.200 RESID 66 (Q): C 175.697 175.697 175.358 0.339 RESID 66 (Q): CA 55.488 55.488 55.511 -0.023 RESID 66 (Q): CB 30.108 30.108 28.905 1.203 RESID 66 (Q): H 7.134 7.134 7.869 -0.735 RESID 67 (M): N 122.493 122.493 118.951 3.542 RESID 67 (M): HA 4.816 4.816 4.811 0.005 RESID 67 (M): C 171.954 171.954 174.882 -2.928 RESID 67 (M): CA 55.001 55.001 54.002 0.999 RESID 67 (M): CB 35.886 35.886 36.182 -0.296 RESID 67 (M): H 7.851 7.851 7.714 0.137 RESID 68 (S): N 107.708 107.708 114.150 -6.442 RESID 68 (S): HA 4.885 4.885 4.405 0.480 RESID 68 (S): C 176.173 176.173 174.088 2.085 RESID 68 (S): CA 54.627 54.627 56.139 -1.512 RESID 68 (S): CB 65.918 65.918 65.301 0.617 RESID 68 (S): H 8.108 8.108 8.086 0.022 RESID 69 (V): N 120.074 120.074 122.445 -2.371 RESID 69 (V): HA 3.067 3.067 3.589 -0.522 RESID 69 (V): C 176.552 176.552 176.853 -0.301 RESID 69 (V): CA 67.002 67.002 64.802 2.200 RESID 69 (V): CB 31.681 31.681 30.689 0.993 RESID 69 (V): H 7.515 7.515 8.182 -0.667 RESID 70 (G): N 116.701 116.701 113.892 2.809 RESID 70 (G): C 173.809 173.809 173.405 0.404 RESID 70 (G): CA 44.335 44.335 45.193 -0.858 RESID 70 (G): H 8.870 8.870 8.385 0.485 RESID 71 (Q): N 123.501 123.501 120.052 3.449 RESID 71 (Q): HA 4.121 4.121 4.774 -0.653 RESID 71 (Q): C 174.178 174.178 173.926 0.252 RESID 71 (Q): CA 55.600 55.600 54.676 0.924 RESID 71 (Q): CB 30.488 30.488 32.189 -1.701 RESID 71 (Q): H 8.669 8.669 7.940 0.729 RESID 72 (R): N 124.017 124.017 125.502 -1.485 RESID 72 (R): HA 5.578 5.578 5.398 0.180 RESID 72 (R): C 175.528 175.528 173.964 1.564 RESID 72 (R): CA 53.827 53.827 54.397 -0.570 RESID 72 (R): CB 33.646 33.646 34.020 -0.374 RESID 72 (R): H 8.636 8.636 8.840 -0.204 RESID 73 (A): N 130.252 130.252 127.646 2.606 RESID 73 (A): HA 5.175 5.175 5.012 0.163 RESID 73 (A): C 174.432 174.432 174.758 -0.326 RESID 73 (A): CA 50.938 50.938 51.195 -0.257 RESID 73 (A): CB 23.525 23.525 23.306 0.219 RESID 73 (A): H 9.802 9.802 9.202 0.600 RESID 74 (K): N 119.717 119.717 119.754 -0.037 RESID 74 (K): HA 5.356 5.356 4.546 0.810 RESID 74 (K): C 175.189 175.189 174.901 0.288 RESID 74 (K): CA 54.725 54.725 55.669 -0.944 RESID 74 (K): CB 33.942 33.942 34.022 -0.080 RESID 74 (K): H 9.201 9.201 8.267 0.934 RESID 75 (L): N 125.450 125.450 129.783 -4.333 RESID 75 (L): HA 5.272 5.272 5.099 0.173 RESID 75 (L): C 176.418 176.418 175.034 1.384 RESID 75 (L): CA 53.268 53.268 53.851 -0.583 RESID 75 (L): CB 43.546 43.546 43.334 0.212 RESID 75 (L): H 9.574 9.574 8.645 0.929 RESID 76 (V): N 126.441 126.441 128.988 -2.547 RESID 76 (V): HA 4.704 4.704 5.189 -0.485 RESID 76 (V): C 177.045 177.045 174.839 2.206 RESID 76 (V): CA 62.353 62.353 59.638 2.715 RESID 76 (V): CB 32.334 32.334 32.627 -0.292 RESID 76 (V): H 9.124 9.124 8.964 0.160 RESID 77 (C): N 126.617 126.617 126.862 -0.245 RESID 77 (C): HA 4.996 4.996 5.521 -0.525 RESID 77 (C): C 173.221 173.221 174.121 -0.900 RESID 77 (C): CA 57.753 57.753 54.712 3.041 RESID 77 (C): CB 29.787 29.787 31.400 -1.613 RESID 77 (C): H 9.649 9.649 8.969 0.680 RESID 78 (S): N 120.981 120.981 116.700 4.281 RESID 78 (S): HA 4.658 4.658 4.608 0.050 RESID 78 (S): C 172.804 172.804 174.411 -1.607 RESID 78 (S): CA 58.055 58.055 57.837 0.218 RESID 78 (S): CB 62.088 62.088 62.059 0.030 RESID 78 (S): H 8.649 8.649 8.550 0.099 RESID 79 (P): HA 4.387 4.387 4.431 -0.044 RESID 79 (P): C 179.963 179.963 177.814 2.149 RESID 79 (P): CA 66.459 66.459 65.102 1.357 RESID 79 (P): CB 31.261 31.261 31.841 -0.580 RESID 80 (D): N 115.842 115.842 117.677 -1.835 RESID 80 (D): HA 4.361 4.361 4.456 -0.095 RESID 80 (D): C 176.421 176.421 176.553 -0.132 RESID 80 (D): CA 56.142 56.142 56.475 -0.333 RESID 80 (D): CB 39.358 39.358 40.125 -0.767 RESID 80 (D): H 8.806 8.806 8.774 0.032 RESID 81 (Y): N 122.100 122.100 117.940 4.160 RESID 81 (Y): HA 4.338 4.338 4.500 -0.162 RESID 81 (Y): C 173.349 173.349 173.485 -0.136 RESID 81 (Y): CA 57.877 57.877 56.582 1.295 RESID 81 (Y): CB 38.114 38.114 38.834 -0.720 RESID 81 (Y): H 8.176 8.176 7.482 0.694 RESID 82 (A): N 125.509 125.509 120.683 4.826 RESID 82 (A): HA 4.376 4.376 4.195 0.181 RESID 82 (A): C 175.937 175.937 176.535 -0.598 RESID 82 (A): CA 52.187 52.187 50.633 1.554 RESID 82 (A): CB 18.889 18.889 20.394 -1.505 RESID 82 (A): H 7.762 7.762 7.414 0.348 RESID 83 (Y): N 122.420 122.420 118.431 3.989 RESID 83 (Y): HA 4.533 4.533 4.565 -0.032 RESID 83 (Y): C 176.565 176.565 177.871 -1.306 RESID 83 (Y): CA 59.098 59.098 58.336 0.762 RESID 83 (Y): CB 38.043 38.043 37.117 0.926 RESID 83 (Y): H 9.456 9.456 8.027 1.429 RESID 84 (G): N 108.224 108.224 108.467 -0.243 RESID 84 (G): C 175.473 175.473 175.581 -0.108 RESID 84 (G): CA 46.650 46.650 47.157 -0.507 RESID 84 (G): H 8.547 8.547 8.443 0.104 RESID 85 (S): HA 4.160 4.160 4.297 -0.137 RESID 85 (S): C 176.922 176.922 176.581 0.341 RESID 85 (S): CA 60.148 60.148 60.691 -0.542 RESID 85 (S): CB 62.896 62.896 62.794 0.102 RESID 86 (R): N 120.244 120.244 124.000 -3.756 RESID 86 (R): HA 4.182 4.182 4.167 0.015 RESID 86 (R): C 179.197 179.197 177.494 1.703 RESID 86 (R): CA 57.775 57.775 56.846 0.929 RESID 86 (R): CB 31.076 31.076 30.457 0.619 RESID 86 (R): H 8.271 8.271 7.932 0.339 RESID 87 (G): N 103.692 103.692 108.802 -5.110 RESID 87 (G): C 171.392 171.392 173.638 -2.246 RESID 87 (G): CA 44.843 44.843 45.031 -0.188 RESID 87 (G): H 7.310 7.310 7.776 -0.466 RESID 88 (H): N 121.475 121.475 120.754 0.721 RESID 88 (H): HA 5.031 5.031 4.915 0.116 RESID 88 (H): C 172.580 172.580 173.326 -0.746 RESID 88 (H): CA 52.993 52.993 53.981 -0.988 RESID 88 (H): CB 32.780 32.780 33.062 -0.282 RESID 88 (H): H 8.710 8.710 8.296 0.414 RESID 89 (P): HA 4.089 4.089 4.425 -0.336 RESID 89 (P): CA 65.056 65.056 64.073 0.983 RESID 89 (P): CB 31.815 31.815 31.141 0.674 RESID 90 (G): C 174.040 174.040 174.085 -0.045 RESID 90 (G): CA 45.182 45.182 45.793 -0.611 RESID 91 (V): N 119.243 119.243 118.398 0.845 RESID 91 (V): HA 4.118 4.118 4.592 -0.474 RESID 91 (V): C 174.478 174.478 175.155 -0.677 RESID 91 (V): CA 64.294 64.294 62.987 1.307 RESID 91 (V): CB 35.916 35.916 34.841 1.075 RESID 91 (V): H 8.206 8.206 7.665 0.541 RESID 92 (I): N 119.119 119.119 118.273 0.846 RESID 92 (I): HA 4.466 4.466 4.605 -0.139 RESID 92 (I): C 174.440 174.440 173.558 0.882 RESID 92 (I): CA 56.215 56.215 58.142 -1.927 RESID 92 (I): CB 40.820 40.820 41.568 -0.748 RESID 92 (I): H 8.366 8.366 7.906 0.460 RESID 93 (P): HA 4.676 4.676 4.769 -0.093 RESID 93 (P): CA 62.002 62.002 61.199 0.803 RESID 93 (P): CB 31.192 31.192 31.323 -0.131 RESID 94 (P): HA 3.691 3.691 4.275 -0.584 RESID 94 (P): C 176.019 176.019 176.076 -0.057 RESID 94 (P): CA 63.639 63.639 63.080 0.559 RESID 94 (P): CB 33.189 33.189 31.242 1.947 RESID 95 (N): N 116.901 116.901 118.250 -1.349 RESID 95 (N): HA 3.885 3.885 4.247 -0.362 RESID 95 (N): C 173.385 173.385 173.577 -0.192 RESID 95 (N): CA 54.406 54.406 54.482 -0.076 RESID 95 (N): CB 37.300 37.300 36.448 0.852 RESID 95 (N): H 8.160 8.160 8.820 -0.660 RESID 96 (A): N 121.349 121.349 121.954 -0.605 RESID 96 (A): HA 4.340 4.340 4.616 -0.276 RESID 96 (A): C 177.043 177.043 176.505 0.538 RESID 96 (A): CA 52.634 52.634 50.711 1.923 RESID 96 (A): CB 20.669 20.669 22.150 -1.481 RESID 96 (A): H 7.767 7.767 7.402 0.365 RESID 97 (T): N 121.606 121.606 116.400 5.206 RESID 97 (T): HA 4.594 4.594 4.232 0.362 RESID 97 (T): C 175.012 175.012 174.467 0.545 RESID 97 (T): CA 63.269 63.269 63.921 -0.652 RESID 97 (T): CB 69.280 69.280 68.864 0.416 RESID 97 (T): H 8.451 8.451 8.345 0.106 RESID 98 (L): N 128.165 128.165 124.848 3.317 RESID 98 (L): HA 4.839 4.839 4.510 0.329 RESID 98 (L): C 175.060 175.060 175.243 -0.183 RESID 98 (L): CA 53.303 53.303 53.817 -0.514 RESID 98 (L): CB 45.999 45.999 45.234 0.765 RESID 98 (L): H 8.568 8.568 8.720 -0.152 RESID 99 (T): N 117.629 117.629 117.160 0.469 RESID 99 (T): HA 5.217 5.217 5.049 0.168 RESID 99 (T): C 173.189 173.189 173.681 -0.492 RESID 99 (T): CA 61.960 61.960 61.485 0.475 RESID 99 (T): CB 69.970 69.970 69.152 0.818 RESID 99 (T): H 8.275 8.275 8.108 0.167 RESID 100 (F): N 123.058 123.058 126.647 -3.589 RESID 100 (F): HA 5.602 5.602 5.116 0.486 RESID 100 (F): C 173.902 173.902 176.015 -2.113 RESID 100 (F): CA 55.638 55.638 56.934 -1.296 RESID 100 (F): CB 42.687 42.687 41.503 1.184 RESID 100 (F): H 9.451 9.451 9.256 0.195 RESID 101 (D): N 125.593 125.593 125.132 0.461 RESID 101 (D): HA 5.063 5.063 5.002 0.061 RESID 101 (D): C 176.641 176.641 175.914 0.727 RESID 101 (D): CA 53.325 53.325 54.541 -1.216 RESID 101 (D): CB 41.970 41.970 41.518 0.452 RESID 101 (D): H 8.813 8.813 9.118 -0.305 RESID 102 (V): N 127.441 127.441 126.116 1.325 RESID 102 (V): HA 5.001 5.001 4.829 0.172 RESID 102 (V): C 172.994 172.994 174.382 -1.388 RESID 102 (V): CA 61.143 61.143 61.429 -0.286 RESID 102 (V): CB 35.199 35.199 34.538 0.661 RESID 102 (V): H 9.562 9.562 8.684 0.878 RESID 103 (E): N 127.690 127.690 127.209 0.481 RESID 103 (E): HA 5.294 5.294 5.168 0.126 RESID 103 (E): C 175.255 175.255 175.239 0.016 RESID 103 (E): CA 53.860 53.860 54.367 -0.507 RESID 103 (E): CB 33.796 33.796 33.553 0.243 RESID 103 (E): H 9.073 9.073 8.677 0.396 RESID 104 (L): N 127.496 127.496 128.656 -1.160 RESID 104 (L): HA 4.649 4.649 4.182 0.467 RESID 104 (L): C 174.583 174.583 175.649 -1.066 RESID 104 (L): CA 54.245 54.245 55.848 -1.603 RESID 104 (L): CB 41.304 41.304 41.783 -0.479 RESID 104 (L): H 8.392 8.392 9.032 -0.640 RESID 105 (L): N 129.426 129.426 128.435 0.991 RESID 105 (L): HA 4.190 4.190 4.615 -0.425 RESID 105 (L): C 177.789 177.789 176.523 1.266 RESID 105 (L): CA 57.198 57.198 55.340 1.858 RESID 105 (L): CB 42.676 42.676 43.553 -0.877 RESID 105 (L): H 9.122 9.122 9.057 0.065 RESID 106 (R): N 111.747 111.747 113.197 -1.450 RESID 106 (R): HA 4.344 4.344 4.437 -0.093 RESID 106 (R): C 172.331 172.331 172.958 -0.627 RESID 106 (R): CA 55.556 55.556 55.365 0.191 RESID 106 (R): CB 33.157 33.157 31.989 1.167 RESID 106 (R): H 7.540 7.540 7.850 -0.310 RESID 107 (V): N 119.614 119.614 120.517 -0.903 RESID 107 (V): HA 4.839 4.839 4.424 0.415 RESID 107 (V): C 175.030 175.030 174.311 0.719 RESID 107 (V): CA 60.719 60.719 59.892 0.827 RESID 107 (V): CB 34.091 34.091 34.525 -0.434 RESID 107 (V): H 8.075 8.075 8.452 -0.377 N HA C CA CB H RESID 3 (V): -0.959 0.295 -0.149 -1.227 0.617 0.221 RESID 4 (Q): -0.413 -0.181 0.222 0.650 -1.095 -0.597 RESID 5 (V): 0.831 -0.275 0.347 0.702 0.161 0.103 RESID 6 (V): 0.785 0.055 0.053 -0.088 2.424 0.355 RESID 7 (T): 1.053 -0.145 -0.470 1.971 -0.301 0.502 RESID 8 (L): 1.390 -0.111 0.212 0.409 -0.360 0.561 RESID 9 (A): 1.504 -0.183 -0.420 0.864 0.858 0.134 RESID 10 (A): -0.679 -0.046 1.776 0.180 0.202 -0.030 RESID 11 (G): -0.212 ----- -1.133 -1.282 ----- 0.476 RESID 12 (D): -2.926 -0.459 0.482 0.099 -1.788 -0.026 RESID 13 (E): -0.411 -0.351 -0.832 0.272 0.127 0.539 RESID 14 (A): -2.002 0.015 0.235 0.790 1.781 0.190 RESID 15 (T): 5.269 -0.478 -0.908 -1.091 -1.470 2.358 RESID 16 (Y): -2.303 0.205 -2.364 -1.034 -0.320 -0.450 RESID 17 (P): ----- -0.124 0.116 -0.012 -1.553 ----- RESID 18 (K): 2.605 -0.061 -0.761 -1.567 -0.172 -0.014 RESID 19 (A): -6.485 -0.388 0.979 0.086 -0.565 -0.513 RESID 20 (G): -1.795 ----- ----- 0.234 ----- -0.239 RESID 21 (Q): -0.298 0.069 -1.247 0.449 -1.080 0.250 RESID 22 (V): 1.786 0.124 0.842 -0.873 0.557 0.281 RESID 23 (A): -0.312 -0.367 -0.747 -0.128 -1.818 -0.350 RESID 24 (V): -4.093 0.094 1.216 -0.366 -1.105 -0.688 RESID 25 (V): -2.198 0.779 1.891 -0.686 -0.157 0.627 RESID 26 (H): -1.629 0.701 2.336 -0.553 3.069 -0.204 RESID 27 (Y): -5.696 0.777 -0.476 0.949 3.897 1.175 RESID 28 (T): -3.792 -0.169 -0.588 1.782 0.974 -0.156 RESID 29 (G): 4.832 ----- -1.815 0.685 ----- 1.000 RESID 30 (T): 1.309 0.592 2.180 -1.767 0.318 1.664 RESID 31 (L): -1.236 0.273 2.400 1.038 -0.940 -0.177 RESID 32 (A): 0.890 0.004 0.471 0.656 -0.483 0.497 RESID 33 (D): -2.077 -0.173 0.023 -0.890 -0.744 -0.176 RESID 34 (G): 0.285 ----- 0.261 -0.047 ----- 0.423 RESID 35 (K): 0.484 -0.183 0.035 0.849 -0.133 0.045 RESID 36 (V): 1.583 0.276 1.519 -1.366 -0.355 0.262 RESID 37 (F): -1.762 0.270 -0.691 -0.129 -1.410 -0.250 RESID 38 (D): -2.890 0.120 -1.752 -1.005 2.425 -2.072 RESID 39 (S): -1.814 -0.296 0.861 -0.000 -2.036 -0.098 RESID 40 (S): 7.003 0.024 0.130 0.575 -0.591 -0.602 RESID 41 (R): 2.315 -0.399 0.585 0.114 -0.595 -0.429 RESID 42 (T): -4.449 -0.168 0.045 -0.674 -0.058 -0.477 RESID 43 (R): -0.705 -0.288 0.995 2.046 0.657 -0.499 RESID 44 (G): -2.685 ----- -0.976 -0.151 ----- -0.430 RESID 45 (K): -1.283 0.199 -0.941 -0.426 -0.982 -0.366 RESID 46 (P): ----- 0.492 -1.574 0.630 0.700 ----- RESID 47 (F): -0.016 0.189 -1.539 -0.381 1.757 0.557 RESID 48 (R): -0.118 0.082 -0.344 -0.693 1.643 -0.715 RESID 49 (F): -1.746 -0.261 -1.977 -0.510 0.109 -0.225 RESID 50 (T): 0.294 -0.273 -1.087 -0.726 -1.317 -0.105 RESID 51 (V): 2.507 -0.281 1.406 0.427 2.112 0.371 RESID 52 (G): 1.294 ----- 0.549 1.608 ----- 1.107 RESID 53 (R): -3.624 0.151 -1.476 -1.555 0.783 -0.248 RESID 54 (G): 3.739 ----- 1.027 1.588 ----- 0.172 RESID 55 (E): 0.423 -0.268 -1.484 0.110 0.542 0.718 RESID 56 (V): -3.502 -0.157 0.301 -2.074 1.858 -0.403 RESID 57 (I): -1.943 -0.446 0.094 1.786 -1.353 -0.847 RESID 58 (R): 1.597 0.214 0.462 0.776 1.718 0.142 RESID 59 (G): -5.500 ----- -0.776 0.668 ----- 0.871 RESID 60 (W): -1.987 -0.095 -1.244 0.126 0.616 -0.500 RESID 61 (D): 1.656 0.275 0.017 0.576 0.741 -1.004 RESID 62 (E): -6.434 0.105 0.155 -0.410 0.551 0.151 RESID 63 (G): -0.545 ----- -1.657 -0.092 ----- -0.744 RESID 64 (V): -2.082 0.068 -0.680 -0.085 -1.072 0.403 RESID 65 (A): -6.056 0.060 -0.953 -0.473 -0.366 -1.206 RESID 66 (Q): -3.244 -0.200 0.339 -0.023 1.203 -0.735 RESID 67 (M): 3.542 0.005 -2.928 0.999 -0.296 0.137 RESID 68 (S): -6.442 0.480 2.085 -1.512 0.617 0.022 RESID 69 (V): -2.371 -0.522 -0.301 2.200 0.993 -0.667 RESID 70 (G): 2.809 ----- 0.404 -0.858 ----- 0.485 RESID 71 (Q): 3.449 -0.653 0.252 0.924 -1.701 0.729 RESID 72 (R): -1.485 0.180 1.564 -0.570 -0.374 -0.204 RESID 73 (A): 2.606 0.163 -0.326 -0.257 0.219 0.600 RESID 74 (K): -0.037 0.810 0.288 -0.944 -0.080 0.934 RESID 75 (L): -4.333 0.173 1.384 -0.583 0.212 0.929 RESID 76 (V): -2.547 -0.485 2.206 2.715 -0.292 0.160 RESID 77 (C): -0.245 -0.525 -0.900 3.041 -1.613 0.680 RESID 78 (S): 4.281 0.050 -1.607 0.218 0.030 0.099 RESID 79 (P): ----- -0.044 2.149 1.357 -0.580 ----- RESID 80 (D): -1.835 -0.095 -0.132 -0.333 -0.767 0.032 RESID 81 (Y): 4.160 -0.162 -0.136 1.295 -0.720 0.694 RESID 82 (A): 4.826 0.181 -0.598 1.554 -1.505 0.348 RESID 83 (Y): 3.989 -0.032 -1.306 0.762 0.926 1.429 RESID 84 (G): -0.243 ----- -0.108 -0.507 ----- 0.104 RESID 85 (S): ----- -0.137 0.341 -0.542 0.102 ----- RESID 86 (R): -3.756 0.015 1.703 0.929 0.619 0.339 RESID 87 (G): -5.110 ----- -2.246 -0.188 ----- -0.466 RESID 88 (H): 0.721 0.116 -0.746 -0.988 -0.282 0.414 RESID 89 (P): ----- -0.336 ----- 0.983 0.674 ----- RESID 90 (G): ----- ----- -0.045 -0.611 ----- ----- RESID 91 (V): 0.845 -0.474 -0.677 1.307 1.075 0.541 RESID 92 (I): 0.846 -0.139 0.882 -1.927 -0.748 0.460 RESID 93 (P): ----- -0.093 ----- 0.803 -0.131 ----- RESID 94 (P): ----- -0.584 -0.057 0.559 1.947 ----- RESID 95 (N): -1.349 -0.362 -0.192 -0.076 0.852 -0.660 RESID 96 (A): -0.605 -0.276 0.538 1.923 -1.481 0.365 RESID 97 (T): 5.206 0.362 0.545 -0.652 0.416 0.106 RESID 98 (L): 3.317 0.329 -0.183 -0.514 0.765 -0.152 RESID 99 (T): 0.469 0.168 -0.492 0.475 0.818 0.167 RESID 100 (F): -3.589 0.486 -2.113 -1.296 1.184 0.195 RESID 101 (D): 0.461 0.061 0.727 -1.216 0.452 -0.305 RESID 102 (V): 1.325 0.172 -1.388 -0.286 0.661 0.878 RESID 103 (E): 0.481 0.126 0.016 -0.507 0.243 0.396 RESID 104 (L): -1.160 0.467 -1.066 -1.603 -0.479 -0.640 RESID 105 (L): 0.991 -0.425 1.266 1.858 -0.877 0.065 RESID 106 (R): -1.450 -0.093 -0.627 0.191 1.167 -0.310 RESID 107 (V): -0.903 0.415 0.719 0.827 -0.434 -0.377 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 97 Average Difference: 0.408 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 120 Average Difference: 0.003 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 103 Average Difference: 0.073 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 106 Average Difference: -0.101 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 92 Average Difference: -0.106 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 97 Average Difference: -0.084 +/- 0.630 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.194 0.335 RESID 2 (G): CA 45.354 45.354 44.972 0.382 RESID 3 (V): N 118.483 118.483 119.638 -1.155 RESID 3 (V): HA 4.960 4.960 4.852 0.108 RESID 3 (V): C 173.461 173.461 173.681 -0.220 RESID 3 (V): CA 59.148 59.148 60.797 -1.649 RESID 3 (V): CB 34.592 34.592 34.048 0.544 RESID 3 (V): H 7.648 7.648 7.416 0.232 RESID 4 (Q): N 127.234 127.234 127.742 -0.508 RESID 4 (Q): HA 4.581 4.581 4.770 -0.189 RESID 4 (Q): C 174.306 174.306 173.972 0.334 RESID 4 (Q): CA 54.225 54.225 54.521 -0.296 RESID 4 (Q): CB 31.167 31.167 32.627 -1.460 RESID 4 (Q): H 8.249 8.249 8.942 -0.693 RESID 5 (V): N 125.759 125.759 123.982 1.777 RESID 5 (V): HA 4.567 4.567 5.262 -0.695 RESID 5 (V): C 175.967 175.967 174.852 1.115 RESID 5 (V): CA 61.836 61.836 59.725 2.111 RESID 5 (V): CB 32.677 32.677 33.802 -1.125 RESID 5 (V): H 8.686 8.686 8.589 0.097 RESID 6 (V): N 130.778 130.778 129.857 0.921 RESID 6 (V): HA 4.273 4.273 4.486 -0.213 RESID 6 (V): C 176.002 176.002 175.390 0.612 RESID 6 (V): CA 61.318 61.318 60.470 0.848 RESID 6 (V): CB 33.570 33.570 32.800 0.770 RESID 6 (V): H 9.349 9.349 8.847 0.502 RESID 7 (T): N 125.637 125.637 124.288 1.349 RESID 7 (T): HA 3.890 3.890 4.078 -0.188 RESID 7 (T): C 173.670 173.670 174.071 -0.401 RESID 7 (T): CA 66.707 66.707 65.076 1.631 RESID 7 (T): CB 68.545 68.545 69.138 -0.593 RESID 7 (T): H 8.977 8.977 8.733 0.244 RESID 8 (L): N 128.943 128.943 126.290 2.653 RESID 8 (L): HA 4.442 4.442 4.636 -0.194 RESID 8 (L): C 176.805 176.805 176.429 0.376 RESID 8 (L): CA 55.675 55.675 54.864 0.811 RESID 8 (L): CB 42.962 42.962 43.530 -0.568 RESID 8 (L): H 9.259 9.259 8.773 0.486 RESID 9 (A): N 122.590 122.590 121.824 0.766 RESID 9 (A): HA 4.464 4.464 4.655 -0.191 RESID 9 (A): C 175.507 175.507 176.035 -0.528 RESID 9 (A): CA 52.146 52.146 51.192 0.954 RESID 9 (A): CB 21.689 21.689 20.636 1.054 RESID 9 (A): H 8.184 8.184 8.021 0.163 RESID 10 (A): N 125.304 125.304 126.152 -0.848 RESID 10 (A): HA 4.087 4.087 4.123 -0.036 RESID 10 (A): C 178.701 178.701 176.925 1.776 RESID 10 (A): CA 53.174 53.174 53.021 0.153 RESID 10 (A): CB 19.651 19.651 19.381 0.270 RESID 10 (A): H 8.477 8.477 8.515 -0.038 RESID 11 (G): N 107.868 107.868 108.833 -0.965 RESID 11 (G): C 173.360 173.360 174.483 -1.123 RESID 11 (G): CA 44.119 44.119 45.366 -1.247 RESID 11 (G): H 8.526 8.526 7.959 0.567 RESID 12 (D): N 118.081 118.081 121.101 -3.020 RESID 12 (D): HA 4.164 4.164 4.546 -0.382 RESID 12 (D): C 176.548 176.548 176.188 0.360 RESID 12 (D): CA 54.410 54.410 54.144 0.266 RESID 12 (D): CB 39.421 39.421 41.293 -1.872 RESID 12 (D): H 8.060 8.060 8.038 0.022 RESID 13 (E): N 114.503 114.503 114.527 -0.024 RESID 13 (E): HA 3.486 3.486 3.823 -0.337 RESID 13 (E): C 174.734 174.734 175.417 -0.683 RESID 13 (E): CA 57.388 57.388 57.007 0.381 RESID 13 (E): CB 27.352 27.352 27.243 0.109 RESID 13 (E): H 8.784 8.784 8.310 0.474 RESID 14 (A): N 118.545 118.545 120.391 -1.846 RESID 14 (A): HA 4.618 4.618 4.628 -0.010 RESID 14 (A): C 176.977 176.977 176.750 0.227 RESID 14 (A): CA 53.482 53.482 52.674 0.808 RESID 14 (A): CB 22.408 22.408 21.156 1.252 RESID 14 (A): H 8.340 8.340 7.999 0.341 RESID 15 (T): N 122.747 122.747 118.224 4.523 RESID 15 (T): HA 4.184 4.184 4.591 -0.407 RESID 15 (T): C 172.263 172.263 173.079 -0.816 RESID 15 (T): CA 61.843 61.843 62.399 -0.556 RESID 15 (T): CB 66.952 66.952 68.740 -1.788 RESID 15 (T): H 10.136 10.136 7.734 2.402 RESID 16 (Y): N 125.123 125.123 127.547 -2.424 RESID 16 (Y): HA 5.264 5.264 5.126 0.138 RESID 16 (Y): C 172.231 172.231 174.261 -2.030 RESID 16 (Y): CA 53.957 53.957 54.908 -0.951 RESID 16 (Y): CB 39.263 39.263 39.515 -0.252 RESID 16 (Y): H 8.079 8.079 8.462 -0.383 RESID 17 (P): HA 4.342 4.342 4.418 -0.076 RESID 17 (P): C 175.612 175.612 175.693 -0.081 RESID 17 (P): CA 62.666 62.666 62.846 -0.180 RESID 17 (P): CB 31.510 31.510 32.819 -1.309 RESID 18 (K): N 124.035 124.035 122.941 1.094 RESID 18 (K): HA 4.395 4.395 4.335 0.060 RESID 18 (K): C 175.708 175.708 176.877 -1.169 RESID 18 (K): CA 53.655 53.655 54.999 -1.344 RESID 18 (K): CB 34.005 34.005 33.969 0.036 RESID 18 (K): H 8.493 8.493 8.347 0.146 RESID 19 (A): N 121.217 121.217 127.511 -6.294 RESID 19 (A): HA 3.825 3.825 4.267 -0.442 RESID 19 (A): C 179.360 179.360 178.318 1.042 RESID 19 (A): CA 53.439 53.439 53.222 0.217 RESID 19 (A): CB 17.655 17.655 17.987 -0.332 RESID 19 (A): H 8.181 8.181 8.616 -0.435 RESID 20 (G): N 110.511 110.511 112.305 -1.794 RESID 20 (G): CA 45.132 45.132 44.820 0.312 RESID 20 (G): H 8.970 8.970 8.889 0.081 RESID 21 (Q): N 119.934 119.934 120.344 -0.410 RESID 21 (Q): HA 4.502 4.502 4.386 0.116 RESID 21 (Q): C 173.665 173.665 174.317 -0.652 RESID 21 (Q): CA 55.680 55.680 55.660 0.020 RESID 21 (Q): CB 30.357 30.357 30.969 -0.612 RESID 21 (Q): H 8.179 8.179 7.941 0.238 RESID 22 (V): N 121.184 121.184 120.023 1.161 RESID 22 (V): HA 4.321 4.321 4.689 -0.368 RESID 22 (V): C 175.231 175.231 173.588 1.643 RESID 22 (V): CA 61.564 61.564 60.068 1.496 RESID 22 (V): CB 32.961 32.961 33.424 -0.463 RESID 22 (V): H 8.505 8.505 8.202 0.303 RESID 23 (A): N 128.534 128.534 130.671 -2.137 RESID 23 (A): HA 4.407 4.407 4.637 -0.230 RESID 23 (A): C 174.523 174.523 174.851 -0.328 RESID 23 (A): CA 50.295 50.295 50.089 0.206 RESID 23 (A): CB 20.451 20.451 22.858 -2.407 RESID 23 (A): H 8.429 8.429 8.951 -0.522 RESID 24 (V): N 120.915 120.915 120.601 0.314 RESID 24 (V): HA 4.630 4.630 4.775 -0.145 RESID 24 (V): C 176.193 176.193 174.972 1.221 RESID 24 (V): CA 61.229 61.229 60.088 1.141 RESID 24 (V): CB 31.649 31.649 33.343 -1.694 RESID 24 (V): H 7.749 7.749 8.429 -0.680 RESID 25 (V): N 117.581 117.581 120.403 -2.822 RESID 25 (V): HA 5.753 5.753 4.898 0.855 RESID 25 (V): C 175.625 175.625 173.635 1.990 RESID 25 (V): CA 58.022 58.022 59.199 -1.177 RESID 25 (V): CB 35.799 35.799 36.036 -0.237 RESID 25 (V): H 9.470 9.470 8.959 0.511 RESID 26 (H): N 119.004 119.004 119.614 -0.610 RESID 26 (H): HA 5.708 5.708 4.984 0.724 RESID 26 (H): C 176.486 176.486 174.566 1.920 RESID 26 (H): CA 54.616 54.616 55.129 -0.513 RESID 26 (H): CB 35.532 35.532 32.085 3.447 RESID 26 (H): H 8.478 8.478 8.727 -0.249 RESID 27 (Y): N 117.362 117.362 123.275 -5.913 RESID 27 (Y): HA 6.388 6.388 5.623 0.765 RESID 27 (Y): C 173.969 173.969 174.352 -0.383 RESID 27 (Y): CA 56.104 56.104 55.172 0.932 RESID 27 (Y): CB 44.070 44.070 39.899 4.171 RESID 27 (Y): H 9.754 9.754 8.384 1.370 RESID 28 (T): N 116.185 116.185 120.221 -4.036 RESID 28 (T): HA 4.556 4.556 4.704 -0.148 RESID 28 (T): C 173.615 173.615 174.165 -0.550 RESID 28 (T): CA 63.145 63.145 61.608 1.537 RESID 28 (T): CB 72.780 72.780 71.668 1.112 RESID 28 (T): H 8.456 8.456 8.682 -0.226 RESID 29 (G): N 117.568 117.568 113.515 4.053 RESID 29 (G): C 171.481 171.481 173.219 -1.738 RESID 29 (G): CA 45.730 45.730 45.234 0.496 RESID 29 (G): H 9.447 9.447 8.637 0.810 RESID 30 (T): N 117.374 117.374 116.320 1.054 RESID 30 (T): HA 5.376 5.376 4.877 0.499 RESID 30 (T): C 175.178 175.178 173.083 2.095 RESID 30 (T): CA 59.426 59.426 61.265 -1.839 RESID 30 (T): CB 72.212 72.212 71.856 0.356 RESID 30 (T): H 9.227 9.227 7.572 1.655 RESID 31 (L): N 120.688 120.688 122.528 -1.840 RESID 31 (L): HA 4.649 4.649 4.444 0.205 RESID 31 (L): C 179.920 179.920 178.069 1.851 RESID 31 (L): CA 53.810 53.810 52.841 0.969 RESID 31 (L): CB 42.899 42.899 44.014 -1.115 RESID 31 (L): H 8.514 8.514 8.843 -0.329 RESID 32 (A): N 124.750 124.750 124.740 0.010 RESID 32 (A): HA 4.070 4.070 4.031 0.039 RESID 32 (A): C 178.198 178.198 177.823 0.375 RESID 32 (A): CA 55.131 55.131 54.576 0.555 RESID 32 (A): CB 18.443 18.443 18.791 -0.348 RESID 32 (A): H 9.561 9.561 8.903 0.658 RESID 33 (D): N 114.354 114.354 116.708 -2.354 RESID 33 (D): HA 4.406 4.406 4.566 -0.160 RESID 33 (D): C 177.251 177.251 177.244 0.007 RESID 33 (D): CA 53.385 53.385 54.344 -0.959 RESID 33 (D): CB 40.030 40.030 40.797 -0.767 RESID 33 (D): H 7.722 7.722 7.939 -0.217 RESID 34 (G): N 108.394 108.394 107.889 0.505 RESID 34 (G): C 174.171 174.171 174.183 -0.012 RESID 34 (G): CA 44.757 44.757 44.789 -0.032 RESID 34 (G): H 8.201 8.201 7.753 0.448 RESID 35 (K): N 122.230 122.230 122.398 -0.168 RESID 35 (K): HA 4.052 4.052 4.292 -0.240 RESID 35 (K): C 176.470 176.470 176.369 0.101 RESID 35 (K): CA 57.317 57.317 56.729 0.588 RESID 35 (K): CB 32.867 32.867 32.746 0.121 RESID 35 (K): H 7.893 7.893 7.990 -0.097 RESID 36 (V): N 126.791 126.791 125.489 1.302 RESID 36 (V): HA 4.348 4.348 4.117 0.231 RESID 36 (V): C 177.051 177.051 175.466 1.585 RESID 36 (V): CA 62.220 62.220 62.431 -0.210 RESID 36 (V): CB 32.428 32.428 32.557 -0.129 RESID 36 (V): H 8.554 8.554 8.279 0.275 RESID 37 (F): N 123.931 123.931 125.038 -1.107 RESID 37 (F): HA 5.012 5.012 4.716 0.296 RESID 37 (F): C 174.494 174.494 174.936 -0.442 RESID 37 (F): CA 56.066 56.066 56.323 -0.257 RESID 37 (F): CB 40.607 40.607 41.614 -1.007 RESID 37 (F): H 8.161 8.161 8.599 -0.438 RESID 38 (D): N 118.725 118.725 121.998 -3.273 RESID 38 (D): HA 4.724 4.724 4.680 0.044 RESID 38 (D): C 174.312 174.312 175.720 -1.408 RESID 38 (D): CA 54.803 54.803 55.562 -0.759 RESID 38 (D): CB 44.024 44.024 41.708 2.316 RESID 38 (D): H 6.619 6.619 8.631 -2.012 RESID 39 (S): N 118.390 118.390 120.099 -1.709 RESID 39 (S): HA 4.612 4.612 5.040 -0.428 RESID 39 (S): C 174.710 174.710 174.578 0.132 RESID 39 (S): CA 56.661 56.661 56.843 -0.182 RESID 39 (S): CB 64.577 64.577 66.674 -2.097 RESID 39 (S): H 8.027 8.027 8.117 -0.090 RESID 40 (S): N 123.658 123.658 117.828 5.830 RESID 40 (S): HA 4.190 4.190 4.452 -0.262 RESID 40 (S): C 176.725 176.725 176.176 0.549 RESID 40 (S): CA 60.977 60.977 60.071 0.906 RESID 40 (S): CB 61.868 61.868 63.203 -1.335 RESID 40 (S): H 8.106 8.106 8.717 -0.611 RESID 41 (R): N 123.343 123.343 122.492 0.851 RESID 41 (R): HA 3.540 3.540 3.201 0.339 RESID 41 (R): C 179.389 179.389 178.920 0.469 RESID 41 (R): CA 59.159 59.159 59.081 0.078 RESID 41 (R): CB 29.044 29.044 29.341 -0.297 RESID 41 (R): H 7.698 7.698 7.805 -0.107 RESID 42 (T): N 111.923 111.923 114.075 -2.152 RESID 42 (T): HA 3.912 3.912 4.097 -0.185 RESID 42 (T): C 175.726 175.726 175.513 0.213 RESID 42 (T): CA 64.426 64.426 64.565 -0.139 RESID 42 (T): CB 68.193 68.193 68.624 -0.431 RESID 42 (T): H 7.216 7.216 7.578 -0.362 RESID 43 (R): N 118.233 118.233 118.960 -0.727 RESID 43 (R): HA 4.323 4.323 4.443 -0.120 RESID 43 (R): C 177.438 177.438 176.384 1.054 RESID 43 (R): CA 57.424 57.424 55.587 1.837 RESID 43 (R): CB 31.451 31.451 30.843 0.608 RESID 43 (R): H 7.059 7.059 7.549 -0.490 RESID 44 (G): N 106.057 106.057 108.992 -2.935 RESID 44 (G): C 173.575 173.575 174.458 -0.883 RESID 44 (G): CA 45.915 45.915 46.170 -0.255 RESID 44 (G): H 7.674 7.674 8.030 -0.356 RESID 45 (K): N 118.236 118.236 120.866 -2.630 RESID 45 (K): HA 4.926 4.926 4.831 0.095 RESID 45 (K): C 172.669 172.669 174.548 -1.879 RESID 45 (K): CA 53.059 53.059 53.129 -0.070 RESID 45 (K): CB 34.860 34.860 34.168 0.692 RESID 45 (K): H 7.296 7.296 7.743 -0.447 RESID 46 (P): HA 3.915 3.915 3.822 0.093 RESID 46 (P): C 174.215 174.215 175.815 -1.600 RESID 46 (P): CA 62.586 62.586 62.101 0.485 RESID 46 (P): CB 32.569 32.569 31.620 0.949 RESID 47 (F): N 123.712 123.712 123.622 0.090 RESID 47 (F): HA 4.851 4.851 4.755 0.096 RESID 47 (F): C 172.892 172.892 173.973 -1.081 RESID 47 (F): CA 56.991 56.991 57.273 -0.282 RESID 47 (F): CB 43.021 43.021 42.120 0.901 RESID 47 (F): H 9.201 9.201 8.753 0.448 RESID 48 (R): N 125.619 125.619 125.535 0.084 RESID 48 (R): HA 5.456 5.456 5.448 0.008 RESID 48 (R): C 174.532 174.532 174.606 -0.074 RESID 48 (R): CA 53.663 53.663 54.313 -0.650 RESID 48 (R): CB 33.693 33.693 32.582 1.111 RESID 48 (R): H 7.440 7.440 7.986 -0.546 RESID 49 (F): N 117.234 117.234 117.108 0.126 RESID 49 (F): HA 4.659 4.659 4.870 -0.211 RESID 49 (F): C 171.727 171.727 173.176 -1.449 RESID 49 (F): CA 55.946 55.946 56.539 -0.593 RESID 49 (F): CB 41.513 41.513 40.908 0.605 RESID 49 (F): H 8.304 8.304 8.684 -0.380 RESID 50 (T): N 119.365 119.365 117.720 1.645 RESID 50 (T): HA 4.334 4.334 4.774 -0.440 RESID 50 (T): C 174.289 174.289 175.507 -1.218 RESID 50 (T): CA 62.216 62.216 63.372 -1.156 RESID 50 (T): CB 67.757 67.757 68.909 -1.152 RESID 50 (T): H 8.734 8.734 8.916 -0.182 RESID 51 (V): N 130.756 130.756 128.186 2.570 RESID 51 (V): HA 3.708 3.708 3.940 -0.232 RESID 51 (V): C 177.542 177.542 175.585 1.957 RESID 51 (V): CA 64.419 64.419 64.363 0.056 RESID 51 (V): CB 31.663 31.663 30.047 1.616 RESID 51 (V): H 8.907 8.907 8.518 0.389 RESID 52 (G): N 116.129 116.129 114.567 1.562 RESID 52 (G): C 175.147 175.147 174.600 0.547 RESID 52 (G): CA 46.250 46.250 44.731 1.519 RESID 52 (G): H 9.582 9.582 8.305 1.277 RESID 53 (R): N 117.920 117.920 122.141 -4.221 RESID 53 (R): HA 4.619 4.619 4.595 0.024 RESID 53 (R): C 176.286 176.286 177.580 -1.294 RESID 53 (R): CA 54.222 54.222 55.283 -1.061 RESID 53 (R): CB 31.656 31.656 31.098 0.558 RESID 53 (R): H 7.971 7.971 8.276 -0.305 RESID 54 (G): N 112.121 112.121 108.648 3.473 RESID 54 (G): C 175.719 175.719 174.663 1.056 RESID 54 (G): CA 46.711 46.711 45.135 1.576 RESID 54 (G): H 8.908 8.908 8.749 0.159 RESID 55 (E): N 119.450 119.450 118.982 0.468 RESID 55 (E): HA 4.110 4.110 4.292 -0.182 RESID 55 (E): C 175.466 175.466 176.698 -1.232 RESID 55 (E): CA 57.513 57.513 57.081 0.432 RESID 55 (E): CB 30.838 30.838 30.083 0.755 RESID 55 (E): H 9.254 9.254 8.581 0.673 RESID 56 (V): N 108.923 108.923 115.090 -6.167 RESID 56 (V): HA 4.179 4.179 4.278 -0.099 RESID 56 (V): C 175.156 175.156 174.905 0.251 RESID 56 (V): CA 57.578 57.578 59.963 -2.385 RESID 56 (V): CB 35.813 35.813 33.258 2.554 RESID 56 (V): H 6.826 6.826 7.394 -0.568 RESID 57 (I): N 111.592 111.592 113.548 -1.956 RESID 57 (I): HA 3.800 3.800 4.232 -0.432 RESID 57 (I): C 177.148 177.148 176.814 0.334 RESID 57 (I): CA 61.852 61.852 60.184 1.668 RESID 57 (I): CB 38.236 38.236 39.308 -1.072 RESID 57 (I): H 7.224 7.224 7.878 -0.654 RESID 58 (R): N 124.810 124.810 123.133 1.677 RESID 58 (R): HA 4.074 4.074 3.911 0.163 RESID 58 (R): C 178.934 178.934 178.526 0.408 RESID 58 (R): CA 59.827 59.827 59.140 0.687 RESID 58 (R): CB 30.907 30.907 29.283 1.624 RESID 58 (R): H 8.722 8.722 8.664 0.058 RESID 59 (G): N 101.886 101.886 107.385 -5.499 RESID 59 (G): C 175.368 175.368 176.134 -0.766 RESID 59 (G): CA 47.926 47.926 47.285 0.641 RESID 59 (G): H 9.330 9.330 8.470 0.860 RESID 60 (W): N 119.582 119.582 121.452 -1.870 RESID 60 (W): HA 4.329 4.329 4.430 -0.101 RESID 60 (W): C 177.247 177.247 178.511 -1.264 RESID 60 (W): CA 59.463 59.463 59.471 -0.008 RESID 60 (W): CB 29.228 29.228 28.644 0.584 RESID 60 (W): H 7.419 7.419 7.923 -0.504 RESID 61 (D): N 121.099 121.099 119.519 1.580 RESID 61 (D): HA 4.727 4.727 4.521 0.206 RESID 61 (D): C 178.796 178.796 179.085 -0.289 RESID 61 (D): CA 58.373 58.373 58.101 0.272 RESID 61 (D): CB 41.372 41.372 40.673 0.699 RESID 61 (D): H 7.361 7.361 8.310 -0.949 RESID 62 (E): N 113.092 113.092 119.010 -5.918 RESID 62 (E): HA 4.181 4.181 4.167 0.014 RESID 62 (E): C 179.414 179.414 179.224 0.190 RESID 62 (E): CA 58.466 58.466 58.910 -0.444 RESID 62 (E): CB 30.332 30.332 29.677 0.655 RESID 62 (E): H 8.347 8.347 8.189 0.158 RESID 63 (G): N 108.077 108.077 108.654 -0.577 RESID 63 (G): C 175.101 175.101 176.859 -1.758 RESID 63 (G): CA 47.121 47.121 47.172 -0.051 RESID 63 (G): H 7.896 7.896 8.673 -0.777 RESID 64 (V): N 120.637 120.637 122.370 -1.733 RESID 64 (V): HA 3.760 3.760 3.698 0.062 RESID 64 (V): C 177.196 177.196 177.916 -0.720 RESID 64 (V): CA 65.704 65.704 64.977 0.727 RESID 64 (V): CB 31.000 31.000 31.761 -0.761 RESID 64 (V): H 8.816 8.816 8.453 0.363 RESID 65 (A): N 116.848 116.848 122.438 -5.590 RESID 65 (A): HA 4.177 4.177 4.117 0.060 RESID 65 (A): C 177.710 177.710 178.461 -0.751 RESID 65 (A): CA 54.165 54.165 54.613 -0.448 RESID 65 (A): CB 18.466 18.466 18.900 -0.434 RESID 65 (A): H 6.552 6.552 7.873 -1.321 RESID 66 (Q): N 112.649 112.649 115.109 -2.460 RESID 66 (Q): HA 4.334 4.334 4.471 -0.137 RESID 66 (Q): C 175.697 175.697 175.437 0.260 RESID 66 (Q): CA 55.488 55.488 55.411 0.077 RESID 66 (Q): CB 30.108 30.108 28.985 1.123 RESID 66 (Q): H 7.134 7.134 8.024 -0.890 RESID 67 (M): N 122.493 122.493 120.396 2.097 RESID 67 (M): HA 4.816 4.816 4.869 -0.053 RESID 67 (M): C 171.954 171.954 174.865 -2.911 RESID 67 (M): CA 55.001 55.001 54.283 0.718 RESID 67 (M): CB 35.886 35.886 36.567 -0.681 RESID 67 (M): H 7.851 7.851 7.792 0.059 RESID 68 (S): N 107.708 107.708 114.134 -6.426 RESID 68 (S): HA 4.885 4.885 4.544 0.341 RESID 68 (S): C 176.173 176.173 174.178 1.995 RESID 68 (S): CA 54.627 54.627 55.874 -1.247 RESID 68 (S): CB 65.918 65.918 65.319 0.599 RESID 68 (S): H 8.108 8.108 8.139 -0.031 RESID 69 (V): N 120.074 120.074 122.718 -2.644 RESID 69 (V): HA 3.067 3.067 3.524 -0.457 RESID 69 (V): C 176.552 176.552 176.655 -0.103 RESID 69 (V): CA 67.002 67.002 65.284 1.718 RESID 69 (V): CB 31.681 31.681 31.317 0.364 RESID 69 (V): H 7.515 7.515 8.240 -0.725 RESID 70 (G): N 116.701 116.701 113.526 3.175 RESID 70 (G): C 173.809 173.809 173.389 0.420 RESID 70 (G): CA 44.335 44.335 45.151 -0.816 RESID 70 (G): H 8.870 8.870 8.488 0.382 RESID 71 (Q): N 123.501 123.501 120.014 3.487 RESID 71 (Q): HA 4.121 4.121 4.766 -0.645 RESID 71 (Q): C 174.178 174.178 173.960 0.218 RESID 71 (Q): CA 55.600 55.600 54.643 0.957 RESID 71 (Q): CB 30.488 30.488 32.081 -1.593 RESID 71 (Q): H 8.669 8.669 7.903 0.766 RESID 72 (R): N 124.017 124.017 125.743 -1.726 RESID 72 (R): HA 5.578 5.578 5.163 0.415 RESID 72 (R): C 175.528 175.528 173.988 1.540 RESID 72 (R): CA 53.827 53.827 54.416 -0.589 RESID 72 (R): CB 33.646 33.646 33.738 -0.092 RESID 72 (R): H 8.636 8.636 8.859 -0.223 RESID 73 (A): N 130.252 130.252 128.010 2.242 RESID 73 (A): HA 5.175 5.175 5.022 0.153 RESID 73 (A): C 174.432 174.432 174.565 -0.133 RESID 73 (A): CA 50.938 50.938 51.030 -0.092 RESID 73 (A): CB 23.525 23.525 23.526 -0.001 RESID 73 (A): H 9.802 9.802 9.177 0.625 RESID 74 (K): N 119.717 119.717 119.692 0.025 RESID 74 (K): HA 5.356 5.356 4.852 0.504 RESID 74 (K): C 175.189 175.189 175.034 0.155 RESID 74 (K): CA 54.725 54.725 55.230 -0.505 RESID 74 (K): CB 33.942 33.942 34.426 -0.484 RESID 74 (K): H 9.201 9.201 8.602 0.599 RESID 75 (L): N 125.450 125.450 127.905 -2.455 RESID 75 (L): HA 5.272 5.272 5.098 0.174 RESID 75 (L): C 176.418 176.418 174.777 1.641 RESID 75 (L): CA 53.268 53.268 53.860 -0.592 RESID 75 (L): CB 43.546 43.546 43.874 -0.328 RESID 75 (L): H 9.574 9.574 8.670 0.904 RESID 76 (V): N 126.441 126.441 128.726 -2.285 RESID 76 (V): HA 4.704 4.704 5.053 -0.349 RESID 76 (V): C 177.045 177.045 174.698 2.347 RESID 76 (V): CA 62.353 62.353 59.664 2.689 RESID 76 (V): CB 32.334 32.334 32.444 -0.111 RESID 76 (V): H 9.124 9.124 9.059 0.065 RESID 77 (C): N 126.617 126.617 126.457 0.160 RESID 77 (C): HA 4.996 4.996 5.466 -0.470 RESID 77 (C): C 173.221 173.221 173.624 -0.403 RESID 77 (C): CA 57.753 57.753 54.774 2.979 RESID 77 (C): CB 29.787 29.787 31.294 -1.507 RESID 77 (C): H 9.649 9.649 8.994 0.655 RESID 78 (S): N 120.981 120.981 116.593 4.388 RESID 78 (S): HA 4.658 4.658 4.729 -0.071 RESID 78 (S): C 172.804 172.804 174.480 -1.676 RESID 78 (S): CA 58.055 58.055 56.886 1.169 RESID 78 (S): CB 62.088 62.088 63.530 -1.442 RESID 78 (S): H 8.649 8.649 8.509 0.140 RESID 79 (P): HA 4.387 4.387 4.431 -0.044 RESID 79 (P): C 179.963 179.963 177.797 2.166 RESID 79 (P): CA 66.459 66.459 65.211 1.248 RESID 79 (P): CB 31.261 31.261 31.809 -0.548 RESID 80 (D): N 115.842 115.842 118.706 -2.864 RESID 80 (D): HA 4.361 4.361 4.466 -0.105 RESID 80 (D): C 176.421 176.421 176.590 -0.169 RESID 80 (D): CA 56.142 56.142 56.980 -0.838 RESID 80 (D): CB 39.358 39.358 40.411 -1.053 RESID 80 (D): H 8.806 8.806 8.623 0.183 RESID 81 (Y): N 122.100 122.100 116.993 5.107 RESID 81 (Y): HA 4.338 4.338 4.550 -0.212 RESID 81 (Y): C 173.349 173.349 173.627 -0.278 RESID 81 (Y): CA 57.877 57.877 56.665 1.212 RESID 81 (Y): CB 38.114 38.114 38.511 -0.397 RESID 81 (Y): H 8.176 8.176 7.581 0.595 RESID 82 (A): N 125.509 125.509 120.891 4.618 RESID 82 (A): HA 4.376 4.376 4.349 0.027 RESID 82 (A): C 175.937 175.937 175.872 0.065 RESID 82 (A): CA 52.187 52.187 50.936 1.251 RESID 82 (A): CB 18.889 18.889 20.392 -1.503 RESID 82 (A): H 7.762 7.762 7.431 0.331 RESID 83 (Y): N 122.420 122.420 117.334 5.086 RESID 83 (Y): HA 4.533 4.533 4.529 0.004 RESID 83 (Y): C 176.565 176.565 176.121 0.444 RESID 83 (Y): CA 59.098 59.098 55.433 3.665 RESID 83 (Y): CB 38.043 38.043 36.486 1.557 RESID 83 (Y): H 9.456 9.456 7.673 1.784 RESID 84 (G): N 108.224 108.224 109.454 -1.230 RESID 84 (G): C 175.473 175.473 175.831 -0.358 RESID 84 (G): CA 46.650 46.650 46.446 0.204 RESID 84 (G): H 8.547 8.547 8.262 0.285 RESID 85 (S): HA 4.160 4.160 4.247 -0.087 RESID 85 (S): C 176.922 176.922 176.631 0.291 RESID 85 (S): CA 60.148 60.148 61.784 -1.636 RESID 85 (S): CB 62.896 62.896 62.956 -0.060 RESID 86 (R): N 120.244 120.244 121.047 -0.803 RESID 86 (R): HA 4.182 4.182 4.140 0.042 RESID 86 (R): C 179.197 179.197 177.690 1.507 RESID 86 (R): CA 57.775 57.775 56.647 1.128 RESID 86 (R): CB 31.076 31.076 29.976 1.100 RESID 86 (R): H 8.271 8.271 8.251 0.020 RESID 87 (G): N 103.692 103.692 110.103 -6.411 RESID 87 (G): C 171.392 171.392 173.794 -2.402 RESID 87 (G): CA 44.843 44.843 45.249 -0.406 RESID 87 (G): H 7.310 7.310 7.676 -0.366 RESID 88 (H): N 121.475 121.475 117.717 3.758 RESID 88 (H): HA 5.031 5.031 4.952 0.079 RESID 88 (H): C 172.580 172.580 173.179 -0.599 RESID 88 (H): CA 52.993 52.993 54.522 -1.529 RESID 88 (H): CB 32.780 32.780 32.932 -0.152 RESID 88 (H): H 8.710 8.710 8.207 0.503 RESID 89 (P): HA 4.089 4.089 4.470 -0.381 RESID 89 (P): CA 65.056 65.056 64.205 0.851 RESID 89 (P): CB 31.815 31.815 31.222 0.593 RESID 90 (G): C 174.040 174.040 174.104 -0.064 RESID 90 (G): CA 45.182 45.182 45.587 -0.405 RESID 91 (V): N 119.243 119.243 117.545 1.698 RESID 91 (V): HA 4.118 4.118 4.639 -0.521 RESID 91 (V): C 174.478 174.478 175.200 -0.722 RESID 91 (V): CA 64.294 64.294 62.157 2.137 RESID 91 (V): CB 35.916 35.916 34.465 1.451 RESID 91 (V): H 8.206 8.206 7.747 0.459 RESID 92 (I): N 119.119 119.119 119.597 -0.478 RESID 92 (I): HA 4.466 4.466 4.546 -0.080 RESID 92 (I): C 174.440 174.440 173.921 0.519 RESID 92 (I): CA 56.215 56.215 58.009 -1.794 RESID 92 (I): CB 40.820 40.820 41.417 -0.597 RESID 92 (I): H 8.366 8.366 7.970 0.396 RESID 93 (P): HA 4.676 4.676 4.750 -0.074 RESID 93 (P): CA 62.002 62.002 61.142 0.860 RESID 93 (P): CB 31.192 31.192 31.277 -0.085 RESID 94 (P): HA 3.691 3.691 4.259 -0.568 RESID 94 (P): C 176.019 176.019 176.009 0.010 RESID 94 (P): CA 63.639 63.639 62.994 0.645 RESID 94 (P): CB 33.189 33.189 31.364 1.825 RESID 95 (N): N 116.901 116.901 117.927 -1.026 RESID 95 (N): HA 3.885 3.885 4.238 -0.353 RESID 95 (N): C 173.385 173.385 173.552 -0.167 RESID 95 (N): CA 54.406 54.406 54.411 -0.005 RESID 95 (N): CB 37.300 37.300 36.314 0.986 RESID 95 (N): H 8.160 8.160 8.632 -0.472 RESID 96 (A): N 121.349 121.349 121.836 -0.487 RESID 96 (A): HA 4.340 4.340 4.657 -0.317 RESID 96 (A): C 177.043 177.043 176.311 0.732 RESID 96 (A): CA 52.634 52.634 50.635 1.999 RESID 96 (A): CB 20.669 20.669 22.249 -1.580 RESID 96 (A): H 7.767 7.767 7.442 0.325 RESID 97 (T): N 121.606 121.606 117.099 4.507 RESID 97 (T): HA 4.594 4.594 4.130 0.464 RESID 97 (T): C 175.012 175.012 174.255 0.757 RESID 97 (T): CA 63.269 63.269 64.214 -0.945 RESID 97 (T): CB 69.280 69.280 69.184 0.096 RESID 97 (T): H 8.451 8.451 8.365 0.086 RESID 98 (L): N 128.165 128.165 125.428 2.737 RESID 98 (L): HA 4.839 4.839 4.533 0.306 RESID 98 (L): C 175.060 175.060 174.973 0.087 RESID 98 (L): CA 53.303 53.303 53.703 -0.400 RESID 98 (L): CB 45.999 45.999 45.654 0.345 RESID 98 (L): H 8.568 8.568 8.591 -0.023 RESID 99 (T): N 117.629 117.629 117.448 0.181 RESID 99 (T): HA 5.217 5.217 5.012 0.205 RESID 99 (T): C 173.189 173.189 173.415 -0.226 RESID 99 (T): CA 61.960 61.960 61.725 0.235 RESID 99 (T): CB 69.970 69.970 69.544 0.426 RESID 99 (T): H 8.275 8.275 8.092 0.183 RESID 100 (F): N 123.058 123.058 126.268 -3.210 RESID 100 (F): HA 5.602 5.602 5.042 0.560 RESID 100 (F): C 173.902 173.902 175.879 -1.977 RESID 100 (F): CA 55.638 55.638 56.930 -1.292 RESID 100 (F): CB 42.687 42.687 41.080 1.607 RESID 100 (F): H 9.451 9.451 9.116 0.335 RESID 101 (D): N 125.593 125.593 124.806 0.787 RESID 101 (D): HA 5.063 5.063 4.972 0.091 RESID 101 (D): C 176.641 176.641 175.952 0.689 RESID 101 (D): CA 53.325 53.325 55.267 -1.942 RESID 101 (D): CB 41.970 41.970 41.685 0.285 RESID 101 (D): H 8.813 8.813 9.136 -0.323 RESID 102 (V): N 127.441 127.441 125.922 1.519 RESID 102 (V): HA 5.001 5.001 4.767 0.234 RESID 102 (V): C 172.994 172.994 174.348 -1.354 RESID 102 (V): CA 61.143 61.143 61.354 -0.211 RESID 102 (V): CB 35.199 35.199 34.480 0.719 RESID 102 (V): H 9.562 9.562 8.779 0.783 RESID 103 (E): N 127.690 127.690 128.070 -0.380 RESID 103 (E): HA 5.294 5.294 5.119 0.175 RESID 103 (E): C 175.255 175.255 175.221 0.034 RESID 103 (E): CA 53.860 53.860 54.239 -0.379 RESID 103 (E): CB 33.796 33.796 33.487 0.309 RESID 103 (E): H 9.073 9.073 8.757 0.316 RESID 104 (L): N 127.496 127.496 128.711 -1.215 RESID 104 (L): HA 4.649 4.649 4.172 0.477 RESID 104 (L): C 174.583 174.583 175.639 -1.056 RESID 104 (L): CA 54.245 54.245 55.866 -1.621 RESID 104 (L): CB 41.304 41.304 41.782 -0.478 RESID 104 (L): H 8.392 8.392 8.958 -0.566 RESID 105 (L): N 129.426 129.426 128.387 1.039 RESID 105 (L): HA 4.190 4.190 4.596 -0.406 RESID 105 (L): C 177.789 177.789 176.544 1.245 RESID 105 (L): CA 57.198 57.198 55.360 1.838 RESID 105 (L): CB 42.676 42.676 43.504 -0.828 RESID 105 (L): H 9.122 9.122 9.088 0.034 RESID 106 (R): N 111.747 111.747 114.845 -3.098 RESID 106 (R): HA 4.344 4.344 4.575 -0.231 RESID 106 (R): C 172.331 172.331 173.434 -1.103 RESID 106 (R): CA 55.556 55.556 55.202 0.354 RESID 106 (R): CB 33.157 33.157 33.164 -0.007 RESID 106 (R): H 7.540 7.540 7.911 -0.371 RESID 107 (V): N 119.614 119.614 119.883 -0.269 RESID 107 (V): HA 4.839 4.839 4.302 0.537 RESID 107 (V): C 175.030 175.030 174.116 0.914 RESID 107 (V): CA 60.719 60.719 60.146 0.573 RESID 107 (V): CB 34.091 34.091 34.396 -0.305 RESID 107 (V): H 8.075 8.075 8.498 -0.423 N HA C CA CB H RESID 3 (V): -1.155 0.108 -0.220 -1.649 0.544 0.232 RESID 4 (Q): -0.508 -0.189 0.334 -0.296 -1.460 -0.693 RESID 5 (V): 1.777 -0.695 1.115 2.111 -1.125 0.097 RESID 6 (V): 0.921 -0.213 0.612 0.848 0.770 0.502 RESID 7 (T): 1.349 -0.188 -0.401 1.631 -0.593 0.244 RESID 8 (L): 2.653 -0.194 0.376 0.811 -0.568 0.486 RESID 9 (A): 0.766 -0.191 -0.528 0.954 1.054 0.163 RESID 10 (A): -0.848 -0.036 1.776 0.153 0.270 -0.038 RESID 11 (G): -0.965 ----- -1.123 -1.247 ----- 0.567 RESID 12 (D): -3.020 -0.382 0.360 0.266 -1.872 0.022 RESID 13 (E): -0.024 -0.337 -0.683 0.381 0.109 0.474 RESID 14 (A): -1.846 -0.010 0.227 0.808 1.252 0.341 RESID 15 (T): 4.523 -0.407 -0.816 -0.556 -1.788 2.402 RESID 16 (Y): -2.424 0.138 -2.030 -0.951 -0.252 -0.383 RESID 17 (P): ----- -0.076 -0.081 -0.180 -1.309 ----- RESID 18 (K): 1.094 0.060 -1.169 -1.344 0.036 0.146 RESID 19 (A): -6.294 -0.442 1.042 0.217 -0.332 -0.435 RESID 20 (G): -1.794 ----- ----- 0.312 ----- 0.081 RESID 21 (Q): -0.410 0.116 -0.652 0.020 -0.612 0.238 RESID 22 (V): 1.161 -0.368 1.643 1.496 -0.463 0.303 RESID 23 (A): -2.137 -0.230 -0.328 0.206 -2.407 -0.522 RESID 24 (V): 0.314 -0.145 1.221 1.141 -1.694 -0.680 RESID 25 (V): -2.822 0.855 1.990 -1.177 -0.237 0.511 RESID 26 (H): -0.610 0.724 1.920 -0.513 3.447 -0.249 RESID 27 (Y): -5.913 0.765 -0.383 0.932 4.171 1.370 RESID 28 (T): -4.036 -0.148 -0.550 1.537 1.112 -0.226 RESID 29 (G): 4.053 ----- -1.738 0.496 ----- 0.810 RESID 30 (T): 1.054 0.499 2.095 -1.839 0.356 1.655 RESID 31 (L): -1.840 0.205 1.851 0.969 -1.115 -0.329 RESID 32 (A): 0.010 0.039 0.375 0.555 -0.348 0.658 RESID 33 (D): -2.354 -0.160 0.007 -0.959 -0.767 -0.217 RESID 34 (G): 0.505 ----- -0.012 -0.032 ----- 0.448 RESID 35 (K): -0.168 -0.240 0.101 0.588 0.121 -0.097 RESID 36 (V): 1.302 0.231 1.585 -0.210 -0.129 0.275 RESID 37 (F): -1.107 0.296 -0.442 -0.257 -1.007 -0.438 RESID 38 (D): -3.273 0.044 -1.408 -0.759 2.316 -2.012 RESID 39 (S): -1.709 -0.428 0.132 -0.182 -2.097 -0.090 RESID 40 (S): 5.830 -0.262 0.549 0.906 -1.335 -0.611 RESID 41 (R): 0.851 0.339 0.469 0.078 -0.297 -0.107 RESID 42 (T): -2.152 -0.185 0.213 -0.139 -0.431 -0.362 RESID 43 (R): -0.727 -0.120 1.054 1.837 0.608 -0.490 RESID 44 (G): -2.935 ----- -0.883 -0.255 ----- -0.356 RESID 45 (K): -2.630 0.095 -1.879 -0.070 0.692 -0.447 RESID 46 (P): ----- 0.093 -1.600 0.485 0.949 ----- RESID 47 (F): 0.090 0.096 -1.081 -0.282 0.901 0.448 RESID 48 (R): 0.084 0.008 -0.074 -0.650 1.111 -0.546 RESID 49 (F): 0.126 -0.211 -1.449 -0.593 0.605 -0.380 RESID 50 (T): 1.645 -0.440 -1.218 -1.156 -1.152 -0.182 RESID 51 (V): 2.570 -0.232 1.957 0.056 1.616 0.389 RESID 52 (G): 1.562 ----- 0.547 1.519 ----- 1.277 RESID 53 (R): -4.221 0.024 -1.294 -1.061 0.558 -0.305 RESID 54 (G): 3.473 ----- 1.056 1.576 ----- 0.159 RESID 55 (E): 0.468 -0.182 -1.232 0.432 0.755 0.673 RESID 56 (V): -6.167 -0.099 0.251 -2.385 2.554 -0.568 RESID 57 (I): -1.956 -0.432 0.334 1.668 -1.072 -0.654 RESID 58 (R): 1.677 0.163 0.408 0.687 1.624 0.058 RESID 59 (G): -5.499 ----- -0.766 0.641 ----- 0.860 RESID 60 (W): -1.870 -0.101 -1.264 -0.008 0.584 -0.504 RESID 61 (D): 1.580 0.206 -0.289 0.272 0.699 -0.949 RESID 62 (E): -5.918 0.014 0.190 -0.444 0.655 0.158 RESID 63 (G): -0.577 ----- -1.758 -0.051 ----- -0.777 RESID 64 (V): -1.733 0.062 -0.720 0.727 -0.761 0.363 RESID 65 (A): -5.590 0.060 -0.751 -0.448 -0.434 -1.321 RESID 66 (Q): -2.460 -0.137 0.260 0.077 1.123 -0.890 RESID 67 (M): 2.097 -0.053 -2.911 0.718 -0.681 0.059 RESID 68 (S): -6.426 0.341 1.995 -1.247 0.599 -0.031 RESID 69 (V): -2.644 -0.457 -0.103 1.718 0.364 -0.725 RESID 70 (G): 3.175 ----- 0.420 -0.816 ----- 0.382 RESID 71 (Q): 3.487 -0.645 0.218 0.957 -1.593 0.766 RESID 72 (R): -1.726 0.415 1.540 -0.589 -0.092 -0.223 RESID 73 (A): 2.242 0.153 -0.133 -0.092 -0.001 0.625 RESID 74 (K): 0.025 0.504 0.155 -0.505 -0.484 0.599 RESID 75 (L): -2.455 0.174 1.641 -0.592 -0.328 0.904 RESID 76 (V): -2.285 -0.349 2.347 2.689 -0.111 0.065 RESID 77 (C): 0.160 -0.470 -0.403 2.979 -1.507 0.655 RESID 78 (S): 4.388 -0.071 -1.676 1.169 -1.442 0.140 RESID 79 (P): ----- -0.044 2.166 1.248 -0.548 ----- RESID 80 (D): -2.864 -0.105 -0.169 -0.838 -1.053 0.183 RESID 81 (Y): 5.107 -0.212 -0.278 1.212 -0.397 0.595 RESID 82 (A): 4.618 0.027 0.065 1.251 -1.503 0.331 RESID 83 (Y): 5.086 0.004 0.444 3.665 1.557 1.784 RESID 84 (G): -1.230 ----- -0.358 0.204 ----- 0.285 RESID 85 (S): ----- -0.087 0.291 -1.636 -0.060 ----- RESID 86 (R): -0.803 0.042 1.507 1.128 1.100 0.020 RESID 87 (G): -6.411 ----- -2.402 -0.406 ----- -0.366 RESID 88 (H): 3.758 0.079 -0.599 -1.529 -0.152 0.503 RESID 89 (P): ----- -0.381 ----- 0.851 0.593 ----- RESID 90 (G): ----- ----- -0.064 -0.405 ----- ----- RESID 91 (V): 1.698 -0.521 -0.722 2.137 1.451 0.459 RESID 92 (I): -0.478 -0.080 0.519 -1.794 -0.597 0.396 RESID 93 (P): ----- -0.074 ----- 0.860 -0.085 ----- RESID 94 (P): ----- -0.568 0.010 0.645 1.825 ----- RESID 95 (N): -1.026 -0.353 -0.167 -0.005 0.986 -0.472 RESID 96 (A): -0.487 -0.317 0.732 1.999 -1.580 0.325 RESID 97 (T): 4.507 0.464 0.757 -0.945 0.096 0.086 RESID 98 (L): 2.737 0.306 0.087 -0.400 0.345 -0.023 RESID 99 (T): 0.181 0.205 -0.226 0.235 0.426 0.183 RESID 100 (F): -3.210 0.560 -1.977 -1.292 1.607 0.335 RESID 101 (D): 0.787 0.091 0.689 -1.942 0.285 -0.323 RESID 102 (V): 1.519 0.234 -1.354 -0.211 0.719 0.783 RESID 103 (E): -0.380 0.175 0.034 -0.379 0.309 0.316 RESID 104 (L): -1.215 0.477 -1.056 -1.621 -0.478 -0.566 RESID 105 (L): 1.039 -0.406 1.245 1.838 -0.828 0.034 RESID 106 (R): -3.098 -0.231 -1.103 0.354 -0.007 -0.371 RESID 107 (V): -0.269 0.537 0.914 0.573 -0.305 -0.423 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 97 Average Difference: 0.398 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 120 Average Difference: 0.021 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 103 Average Difference: 0.004 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 106 Average Difference: -0.182 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 92 Average Difference: -0.037 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 97 Average Difference: -0.081 +/- 0.636 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.450 0.079 RESID 2 (G): CA 45.354 45.354 44.730 0.624 RESID 3 (V): N 118.483 118.483 119.217 -0.734 RESID 3 (V): HA 4.960 4.960 4.699 0.261 RESID 3 (V): C 173.461 173.461 173.274 0.187 RESID 3 (V): CA 59.148 59.148 60.902 -1.754 RESID 3 (V): CB 34.592 34.592 33.637 0.955 RESID 3 (V): H 7.648 7.648 7.395 0.253 RESID 4 (Q): N 127.234 127.234 127.844 -0.610 RESID 4 (Q): HA 4.581 4.581 4.736 -0.155 RESID 4 (Q): C 174.306 174.306 173.750 0.556 RESID 4 (Q): CA 54.225 54.225 54.247 -0.022 RESID 4 (Q): CB 31.167 31.167 32.673 -1.506 RESID 4 (Q): H 8.249 8.249 8.933 -0.684 RESID 5 (V): N 125.759 125.759 124.601 1.158 RESID 5 (V): HA 4.567 4.567 5.266 -0.699 RESID 5 (V): C 175.967 175.967 175.147 0.820 RESID 5 (V): CA 61.836 61.836 60.144 1.692 RESID 5 (V): CB 32.677 32.677 34.125 -1.448 RESID 5 (V): H 8.686 8.686 8.559 0.127 RESID 6 (V): N 130.778 130.778 131.396 -0.618 RESID 6 (V): HA 4.273 4.273 4.467 -0.194 RESID 6 (V): C 176.002 176.002 175.428 0.574 RESID 6 (V): CA 61.318 61.318 60.800 0.518 RESID 6 (V): CB 33.570 33.570 33.293 0.277 RESID 6 (V): H 9.349 9.349 8.897 0.452 RESID 7 (T): N 125.637 125.637 124.314 1.323 RESID 7 (T): HA 3.890 3.890 4.141 -0.251 RESID 7 (T): C 173.670 173.670 174.230 -0.560 RESID 7 (T): CA 66.707 66.707 64.609 2.098 RESID 7 (T): CB 68.545 68.545 69.078 -0.533 RESID 7 (T): H 8.977 8.977 8.750 0.227 RESID 8 (L): N 128.943 128.943 125.240 3.703 RESID 8 (L): HA 4.442 4.442 4.638 -0.196 RESID 8 (L): C 176.805 176.805 176.599 0.206 RESID 8 (L): CA 55.675 55.675 54.924 0.751 RESID 8 (L): CB 42.962 42.962 43.479 -0.517 RESID 8 (L): H 9.259 9.259 8.760 0.499 RESID 9 (A): N 122.590 122.590 122.271 0.319 RESID 9 (A): HA 4.464 4.464 4.649 -0.185 RESID 9 (A): C 175.507 175.507 176.051 -0.544 RESID 9 (A): CA 52.146 52.146 51.297 0.849 RESID 9 (A): CB 21.689 21.689 20.504 1.185 RESID 9 (A): H 8.184 8.184 7.953 0.231 RESID 10 (A): N 125.304 125.304 126.186 -0.882 RESID 10 (A): HA 4.087 4.087 4.096 -0.009 RESID 10 (A): C 178.701 178.701 176.787 1.914 RESID 10 (A): CA 53.174 53.174 53.100 0.074 RESID 10 (A): CB 19.651 19.651 19.199 0.452 RESID 10 (A): H 8.477 8.477 8.543 -0.066 RESID 11 (G): N 107.868 107.868 109.746 -1.878 RESID 11 (G): C 173.360 173.360 174.619 -1.259 RESID 11 (G): CA 44.119 44.119 45.310 -1.191 RESID 11 (G): H 8.526 8.526 8.097 0.429 RESID 12 (D): N 118.081 118.081 120.894 -2.813 RESID 12 (D): HA 4.164 4.164 4.551 -0.387 RESID 12 (D): C 176.548 176.548 176.732 -0.184 RESID 12 (D): CA 54.410 54.410 54.581 -0.171 RESID 12 (D): CB 39.421 39.421 41.525 -2.104 RESID 12 (D): H 8.060 8.060 8.026 0.034 RESID 13 (E): N 114.503 114.503 113.594 0.909 RESID 13 (E): HA 3.486 3.486 3.816 -0.330 RESID 13 (E): C 174.734 174.734 175.291 -0.557 RESID 13 (E): CA 57.388 57.388 57.266 0.122 RESID 13 (E): CB 27.352 27.352 27.454 -0.103 RESID 13 (E): H 8.784 8.784 8.694 0.090 RESID 14 (A): N 118.545 118.545 119.716 -1.171 RESID 14 (A): HA 4.618 4.618 4.640 -0.022 RESID 14 (A): C 176.977 176.977 176.664 0.313 RESID 14 (A): CA 53.482 53.482 52.912 0.570 RESID 14 (A): CB 22.408 22.408 20.850 1.558 RESID 14 (A): H 8.340 8.340 7.998 0.342 RESID 15 (T): N 122.747 122.747 117.148 5.599 RESID 15 (T): HA 4.184 4.184 4.636 -0.452 RESID 15 (T): C 172.263 172.263 173.134 -0.871 RESID 15 (T): CA 61.843 61.843 62.802 -0.959 RESID 15 (T): CB 66.952 66.952 68.615 -1.663 RESID 15 (T): H 10.136 10.136 7.681 2.455 RESID 16 (Y): N 125.123 125.123 127.293 -2.170 RESID 16 (Y): HA 5.264 5.264 5.183 0.081 RESID 16 (Y): C 172.231 172.231 174.312 -2.081 RESID 16 (Y): CA 53.957 53.957 54.899 -0.942 RESID 16 (Y): CB 39.263 39.263 39.835 -0.572 RESID 16 (Y): H 8.079 8.079 8.452 -0.373 RESID 17 (P): HA 4.342 4.342 4.412 -0.070 RESID 17 (P): C 175.612 175.612 176.180 -0.568 RESID 17 (P): CA 62.666 62.666 62.807 -0.141 RESID 17 (P): CB 31.510 31.510 32.413 -0.902 RESID 18 (K): N 124.035 124.035 124.622 -0.587 RESID 18 (K): HA 4.395 4.395 4.259 0.136 RESID 18 (K): C 175.708 175.708 176.907 -1.199 RESID 18 (K): CA 53.655 53.655 55.339 -1.683 RESID 18 (K): CB 34.005 34.005 33.902 0.103 RESID 18 (K): H 8.493 8.493 8.491 0.002 RESID 19 (A): N 121.217 121.217 127.274 -6.057 RESID 19 (A): HA 3.825 3.825 4.224 -0.399 RESID 19 (A): C 179.360 179.360 178.372 0.988 RESID 19 (A): CA 53.439 53.439 53.240 0.199 RESID 19 (A): CB 17.655 17.655 18.002 -0.347 RESID 19 (A): H 8.181 8.181 8.552 -0.371 RESID 20 (G): N 110.511 110.511 113.046 -2.535 RESID 20 (G): CA 45.132 45.132 44.762 0.370 RESID 20 (G): H 8.970 8.970 9.120 -0.150 RESID 21 (Q): N 119.934 119.934 119.134 0.800 RESID 21 (Q): HA 4.502 4.502 4.569 -0.067 RESID 21 (Q): C 173.665 173.665 174.786 -1.121 RESID 21 (Q): CA 55.680 55.680 55.050 0.630 RESID 21 (Q): CB 30.357 30.357 32.153 -1.796 RESID 21 (Q): H 8.179 8.179 8.035 0.144 RESID 22 (V): N 121.184 121.184 119.584 1.600 RESID 22 (V): HA 4.321 4.321 4.239 0.082 RESID 22 (V): C 175.231 175.231 174.582 0.649 RESID 22 (V): CA 61.564 61.564 62.590 -1.026 RESID 22 (V): CB 32.961 32.961 32.321 0.640 RESID 22 (V): H 8.505 8.505 8.235 0.270 RESID 23 (A): N 128.534 128.534 128.831 -0.297 RESID 23 (A): HA 4.407 4.407 4.754 -0.347 RESID 23 (A): C 174.523 174.523 175.105 -0.582 RESID 23 (A): CA 50.295 50.295 50.649 -0.354 RESID 23 (A): CB 20.451 20.451 22.421 -1.970 RESID 23 (A): H 8.429 8.429 8.806 -0.377 RESID 24 (V): N 120.915 120.915 124.431 -3.516 RESID 24 (V): HA 4.630 4.630 4.698 -0.068 RESID 24 (V): C 176.193 176.193 174.885 1.308 RESID 24 (V): CA 61.229 61.229 61.925 -0.695 RESID 24 (V): CB 31.649 31.649 33.426 -1.777 RESID 24 (V): H 7.749 7.749 8.464 -0.715 RESID 25 (V): N 117.581 117.581 120.899 -3.318 RESID 25 (V): HA 5.753 5.753 5.087 0.666 RESID 25 (V): C 175.625 175.625 173.761 1.864 RESID 25 (V): CA 58.022 58.022 59.531 -1.509 RESID 25 (V): CB 35.799 35.799 35.878 -0.079 RESID 25 (V): H 9.470 9.470 8.944 0.525 RESID 26 (H): N 119.004 119.004 121.105 -2.101 RESID 26 (H): HA 5.708 5.708 4.909 0.799 RESID 26 (H): C 176.486 176.486 174.464 2.022 RESID 26 (H): CA 54.616 54.616 54.908 -0.292 RESID 26 (H): CB 35.532 35.532 32.648 2.884 RESID 26 (H): H 8.478 8.478 8.641 -0.163 RESID 27 (Y): N 117.362 117.362 122.411 -5.049 RESID 27 (Y): HA 6.388 6.388 5.655 0.733 RESID 27 (Y): C 173.969 173.969 174.188 -0.219 RESID 27 (Y): CA 56.104 56.104 55.367 0.737 RESID 27 (Y): CB 44.070 44.070 39.829 4.241 RESID 27 (Y): H 9.754 9.754 8.357 1.397 RESID 28 (T): N 116.185 116.185 119.578 -3.393 RESID 28 (T): HA 4.556 4.556 4.705 -0.149 RESID 28 (T): C 173.615 173.615 173.965 -0.350 RESID 28 (T): CA 63.145 63.145 61.596 1.550 RESID 28 (T): CB 72.780 72.780 71.847 0.934 RESID 28 (T): H 8.456 8.456 8.682 -0.226 RESID 29 (G): N 117.568 117.568 113.301 4.267 RESID 29 (G): C 171.481 171.481 173.048 -1.567 RESID 29 (G): CA 45.730 45.730 45.405 0.325 RESID 29 (G): H 9.447 9.447 8.624 0.822 RESID 30 (T): N 117.374 117.374 115.759 1.615 RESID 30 (T): HA 5.376 5.376 4.868 0.508 RESID 30 (T): C 175.178 175.178 173.112 2.066 RESID 30 (T): CA 59.426 59.426 61.719 -2.293 RESID 30 (T): CB 72.212 72.212 72.033 0.179 RESID 30 (T): H 9.227 9.227 7.563 1.664 RESID 31 (L): N 120.688 120.688 122.491 -1.803 RESID 31 (L): HA 4.649 4.649 4.441 0.208 RESID 31 (L): C 179.920 179.920 178.159 1.761 RESID 31 (L): CA 53.810 53.810 52.809 1.001 RESID 31 (L): CB 42.899 42.899 43.997 -1.098 RESID 31 (L): H 8.514 8.514 8.694 -0.180 RESID 32 (A): N 124.750 124.750 123.763 0.987 RESID 32 (A): HA 4.070 4.070 4.040 0.030 RESID 32 (A): C 178.198 178.198 177.722 0.476 RESID 32 (A): CA 55.131 55.131 54.621 0.510 RESID 32 (A): CB 18.443 18.443 18.955 -0.512 RESID 32 (A): H 9.561 9.561 9.171 0.390 RESID 33 (D): N 114.354 114.354 116.238 -1.884 RESID 33 (D): HA 4.406 4.406 4.525 -0.119 RESID 33 (D): C 177.251 177.251 177.378 -0.127 RESID 33 (D): CA 53.385 53.385 53.858 -0.473 RESID 33 (D): CB 40.030 40.030 41.183 -1.153 RESID 33 (D): H 7.722 7.722 7.787 -0.065 RESID 34 (G): N 108.394 108.394 106.969 1.425 RESID 34 (G): C 174.171 174.171 174.007 0.164 RESID 34 (G): CA 44.757 44.757 44.785 -0.028 RESID 34 (G): H 8.201 8.201 7.681 0.520 RESID 35 (K): N 122.230 122.230 121.693 0.537 RESID 35 (K): HA 4.052 4.052 4.193 -0.141 RESID 35 (K): C 176.470 176.470 176.339 0.131 RESID 35 (K): CA 57.317 57.317 56.563 0.754 RESID 35 (K): CB 32.867 32.867 32.908 -0.041 RESID 35 (K): H 7.893 7.893 7.903 -0.010 RESID 36 (V): N 126.791 126.791 125.108 1.683 RESID 36 (V): HA 4.348 4.348 4.082 0.266 RESID 36 (V): C 177.051 177.051 175.508 1.543 RESID 36 (V): CA 62.220 62.220 63.534 -1.314 RESID 36 (V): CB 32.428 32.428 32.827 -0.399 RESID 36 (V): H 8.554 8.554 8.259 0.295 RESID 37 (F): N 123.931 123.931 124.865 -0.934 RESID 37 (F): HA 5.012 5.012 4.718 0.294 RESID 37 (F): C 174.494 174.494 174.640 -0.146 RESID 37 (F): CA 56.066 56.066 55.896 0.170 RESID 37 (F): CB 40.607 40.607 42.372 -1.765 RESID 37 (F): H 8.161 8.161 8.542 -0.381 RESID 38 (D): N 118.725 118.725 121.658 -2.933 RESID 38 (D): HA 4.724 4.724 4.582 0.142 RESID 38 (D): C 174.312 174.312 175.934 -1.622 RESID 38 (D): CA 54.803 54.803 56.276 -1.473 RESID 38 (D): CB 44.024 44.024 41.602 2.422 RESID 38 (D): H 6.619 6.619 8.708 -2.089 RESID 39 (S): N 118.390 118.390 121.163 -2.773 RESID 39 (S): HA 4.612 4.612 4.944 -0.332 RESID 39 (S): C 174.710 174.710 174.179 0.531 RESID 39 (S): CA 56.661 56.661 56.778 -0.117 RESID 39 (S): CB 64.577 64.577 66.899 -2.322 RESID 39 (S): H 8.027 8.027 8.144 -0.117 RESID 40 (S): N 123.658 123.658 116.152 7.506 RESID 40 (S): HA 4.190 4.190 4.240 -0.050 RESID 40 (S): C 176.725 176.725 176.284 0.441 RESID 40 (S): CA 60.977 60.977 60.460 0.517 RESID 40 (S): CB 61.868 61.868 63.176 -1.308 RESID 40 (S): H 8.106 8.106 8.942 -0.836 RESID 41 (R): N 123.343 123.343 120.645 2.698 RESID 41 (R): HA 3.540 3.540 4.448 -0.908 RESID 41 (R): C 179.389 179.389 179.005 0.384 RESID 41 (R): CA 59.159 59.159 58.582 0.577 RESID 41 (R): CB 29.044 29.044 28.937 0.107 RESID 41 (R): H 7.698 7.698 8.185 -0.487 RESID 42 (T): N 111.923 111.923 118.287 -6.364 RESID 42 (T): HA 3.912 3.912 4.074 -0.162 RESID 42 (T): C 175.726 175.726 175.667 0.059 RESID 42 (T): CA 64.426 64.426 65.826 -1.400 RESID 42 (T): CB 68.193 68.193 68.621 -0.428 RESID 42 (T): H 7.216 7.216 7.683 -0.467 RESID 43 (R): N 118.233 118.233 120.328 -2.095 RESID 43 (R): HA 4.323 4.323 4.452 -0.130 RESID 43 (R): C 177.438 177.438 175.985 1.453 RESID 43 (R): CA 57.424 57.424 55.220 2.204 RESID 43 (R): CB 31.451 31.451 30.702 0.749 RESID 43 (R): H 7.059 7.059 7.496 -0.437 RESID 44 (G): N 106.057 106.057 109.838 -3.781 RESID 44 (G): C 173.575 173.575 175.187 -1.612 RESID 44 (G): CA 45.915 45.915 46.240 -0.325 RESID 44 (G): H 7.674 7.674 7.730 -0.056 RESID 45 (K): N 118.236 118.236 120.521 -2.285 RESID 45 (K): HA 4.926 4.926 4.810 0.116 RESID 45 (K): C 172.669 172.669 174.511 -1.842 RESID 45 (K): CA 53.059 53.059 52.956 0.103 RESID 45 (K): CB 34.860 34.860 33.156 1.704 RESID 45 (K): H 7.296 7.296 8.366 -1.070 RESID 46 (P): HA 3.915 3.915 3.842 0.073 RESID 46 (P): C 174.215 174.215 175.940 -1.725 RESID 46 (P): CA 62.586 62.586 62.515 0.071 RESID 46 (P): CB 32.569 32.569 32.227 0.342 RESID 47 (F): N 123.712 123.712 124.465 -0.753 RESID 47 (F): HA 4.851 4.851 4.786 0.065 RESID 47 (F): C 172.892 172.892 173.719 -0.827 RESID 47 (F): CA 56.991 56.991 56.430 0.561 RESID 47 (F): CB 43.021 43.021 42.153 0.868 RESID 47 (F): H 9.201 9.201 8.762 0.439 RESID 48 (R): N 125.619 125.619 125.846 -0.227 RESID 48 (R): HA 5.456 5.456 5.397 0.059 RESID 48 (R): C 174.532 174.532 174.711 -0.179 RESID 48 (R): CA 53.663 53.663 54.295 -0.632 RESID 48 (R): CB 33.693 33.693 32.196 1.497 RESID 48 (R): H 7.440 7.440 8.182 -0.742 RESID 49 (F): N 117.234 117.234 118.126 -0.892 RESID 49 (F): HA 4.659 4.659 4.837 -0.178 RESID 49 (F): C 171.727 171.727 173.468 -1.741 RESID 49 (F): CA 55.946 55.946 56.465 -0.519 RESID 49 (F): CB 41.513 41.513 40.987 0.526 RESID 49 (F): H 8.304 8.304 8.487 -0.183 RESID 50 (T): N 119.365 119.365 118.526 0.839 RESID 50 (T): HA 4.334 4.334 4.591 -0.257 RESID 50 (T): C 174.289 174.289 175.291 -1.002 RESID 50 (T): CA 62.216 62.216 62.675 -0.459 RESID 50 (T): CB 67.757 67.757 68.994 -1.237 RESID 50 (T): H 8.734 8.734 9.000 -0.266 RESID 51 (V): N 130.756 130.756 128.114 2.642 RESID 51 (V): HA 3.708 3.708 3.936 -0.228 RESID 51 (V): C 177.542 177.542 176.008 1.534 RESID 51 (V): CA 64.419 64.419 64.308 0.111 RESID 51 (V): CB 31.663 31.663 29.771 1.892 RESID 51 (V): H 8.907 8.907 8.531 0.376 RESID 52 (G): N 116.129 116.129 114.962 1.167 RESID 52 (G): C 175.147 175.147 174.777 0.370 RESID 52 (G): CA 46.250 46.250 44.830 1.420 RESID 52 (G): H 9.582 9.582 8.260 1.322 RESID 53 (R): N 117.920 117.920 122.293 -4.373 RESID 53 (R): HA 4.619 4.619 4.564 0.055 RESID 53 (R): C 176.286 176.286 177.666 -1.380 RESID 53 (R): CA 54.222 54.222 55.240 -1.018 RESID 53 (R): CB 31.656 31.656 30.964 0.692 RESID 53 (R): H 7.971 7.971 8.232 -0.261 RESID 54 (G): N 112.121 112.121 108.407 3.714 RESID 54 (G): C 175.719 175.719 174.711 1.008 RESID 54 (G): CA 46.711 46.711 45.117 1.593 RESID 54 (G): H 8.908 8.908 8.731 0.177 RESID 55 (E): N 119.450 119.450 118.992 0.458 RESID 55 (E): HA 4.110 4.110 4.281 -0.171 RESID 55 (E): C 175.466 175.466 176.534 -1.068 RESID 55 (E): CA 57.513 57.513 57.120 0.393 RESID 55 (E): CB 30.838 30.838 30.109 0.729 RESID 55 (E): H 9.254 9.254 8.633 0.622 RESID 56 (V): N 108.923 108.923 114.977 -6.054 RESID 56 (V): HA 4.179 4.179 4.371 -0.192 RESID 56 (V): C 175.156 175.156 174.662 0.494 RESID 56 (V): CA 57.578 57.578 60.289 -2.711 RESID 56 (V): CB 35.813 35.813 33.418 2.395 RESID 56 (V): H 6.826 6.826 7.392 -0.566 RESID 57 (I): N 111.592 111.592 113.555 -1.963 RESID 57 (I): HA 3.800 3.800 4.282 -0.482 RESID 57 (I): C 177.148 177.148 176.849 0.299 RESID 57 (I): CA 61.852 61.852 60.309 1.543 RESID 57 (I): CB 38.236 38.236 39.190 -0.954 RESID 57 (I): H 7.224 7.224 7.911 -0.687 RESID 58 (R): N 124.810 124.810 123.024 1.786 RESID 58 (R): HA 4.074 4.074 3.882 0.192 RESID 58 (R): C 178.934 178.934 178.663 0.271 RESID 58 (R): CA 59.827 59.827 59.256 0.571 RESID 58 (R): CB 30.907 30.907 29.285 1.622 RESID 58 (R): H 8.722 8.722 8.602 0.120 RESID 59 (G): N 101.886 101.886 107.377 -5.491 RESID 59 (G): C 175.368 175.368 176.105 -0.737 RESID 59 (G): CA 47.926 47.926 47.188 0.738 RESID 59 (G): H 9.330 9.330 8.403 0.927 RESID 60 (W): N 119.582 119.582 121.365 -1.783 RESID 60 (W): HA 4.329 4.329 4.433 -0.104 RESID 60 (W): C 177.247 177.247 178.545 -1.298 RESID 60 (W): CA 59.463 59.463 59.153 0.311 RESID 60 (W): CB 29.228 29.228 28.594 0.634 RESID 60 (W): H 7.419 7.419 7.768 -0.349 RESID 61 (D): N 121.099 121.099 119.484 1.615 RESID 61 (D): HA 4.727 4.727 4.519 0.208 RESID 61 (D): C 178.796 178.796 179.095 -0.299 RESID 61 (D): CA 58.373 58.373 57.855 0.518 RESID 61 (D): CB 41.372 41.372 40.562 0.810 RESID 61 (D): H 7.361 7.361 8.300 -0.939 RESID 62 (E): N 113.092 113.092 119.009 -5.917 RESID 62 (E): HA 4.181 4.181 4.174 0.007 RESID 62 (E): C 179.414 179.414 179.292 0.122 RESID 62 (E): CA 58.466 58.466 58.729 -0.263 RESID 62 (E): CB 30.332 30.332 29.552 0.780 RESID 62 (E): H 8.347 8.347 8.160 0.187 RESID 63 (G): N 108.077 108.077 108.671 -0.594 RESID 63 (G): C 175.101 175.101 176.979 -1.878 RESID 63 (G): CA 47.121 47.121 47.186 -0.065 RESID 63 (G): H 7.896 7.896 8.693 -0.797 RESID 64 (V): N 120.637 120.637 122.554 -1.917 RESID 64 (V): HA 3.760 3.760 3.730 0.030 RESID 64 (V): C 177.196 177.196 177.980 -0.784 RESID 64 (V): CA 65.704 65.704 65.080 0.624 RESID 64 (V): CB 31.000 31.000 31.785 -0.785 RESID 64 (V): H 8.816 8.816 8.505 0.311 RESID 65 (A): N 116.848 116.848 122.374 -5.526 RESID 65 (A): HA 4.177 4.177 4.136 0.041 RESID 65 (A): C 177.710 177.710 178.415 -0.705 RESID 65 (A): CA 54.165 54.165 54.602 -0.437 RESID 65 (A): CB 18.466 18.466 18.990 -0.524 RESID 65 (A): H 6.552 6.552 7.873 -1.321 RESID 66 (Q): N 112.649 112.649 115.334 -2.685 RESID 66 (Q): HA 4.334 4.334 4.477 -0.143 RESID 66 (Q): C 175.697 175.697 175.772 -0.075 RESID 66 (Q): CA 55.488 55.488 55.331 0.157 RESID 66 (Q): CB 30.108 30.108 28.827 1.281 RESID 66 (Q): H 7.134 7.134 7.942 -0.808 RESID 67 (M): N 122.493 122.493 120.416 2.077 RESID 67 (M): HA 4.816 4.816 4.895 -0.079 RESID 67 (M): C 171.954 171.954 174.911 -2.957 RESID 67 (M): CA 55.001 55.001 54.232 0.769 RESID 67 (M): CB 35.886 35.886 36.587 -0.701 RESID 67 (M): H 7.851 7.851 7.813 0.038 RESID 68 (S): N 107.708 107.708 114.379 -6.671 RESID 68 (S): HA 4.885 4.885 4.497 0.388 RESID 68 (S): C 176.173 176.173 174.224 1.949 RESID 68 (S): CA 54.627 54.627 56.158 -1.531 RESID 68 (S): CB 65.918 65.918 65.275 0.643 RESID 68 (S): H 8.108 8.108 8.159 -0.051 RESID 69 (V): N 120.074 120.074 122.005 -1.931 RESID 69 (V): HA 3.067 3.067 3.609 -0.542 RESID 69 (V): C 176.552 176.552 176.990 -0.438 RESID 69 (V): CA 67.002 67.002 64.624 2.378 RESID 69 (V): CB 31.681 31.681 30.805 0.876 RESID 69 (V): H 7.515 7.515 8.149 -0.634 RESID 70 (G): N 116.701 116.701 113.549 3.152 RESID 70 (G): C 173.809 173.809 173.482 0.327 RESID 70 (G): CA 44.335 44.335 45.344 -1.009 RESID 70 (G): H 8.870 8.870 8.378 0.492 RESID 71 (Q): N 123.501 123.501 120.153 3.348 RESID 71 (Q): HA 4.121 4.121 4.778 -0.657 RESID 71 (Q): C 174.178 174.178 174.088 0.090 RESID 71 (Q): CA 55.600 55.600 54.819 0.781 RESID 71 (Q): CB 30.488 30.488 31.838 -1.350 RESID 71 (Q): H 8.669 8.669 7.889 0.780 RESID 72 (R): N 124.017 124.017 125.885 -1.868 RESID 72 (R): HA 5.578 5.578 5.421 0.157 RESID 72 (R): C 175.528 175.528 174.095 1.433 RESID 72 (R): CA 53.827 53.827 54.339 -0.512 RESID 72 (R): CB 33.646 33.646 33.793 -0.147 RESID 72 (R): H 8.636 8.636 8.778 -0.142 RESID 73 (A): N 130.252 130.252 127.795 2.457 RESID 73 (A): HA 5.175 5.175 4.969 0.206 RESID 73 (A): C 174.432 174.432 174.568 -0.136 RESID 73 (A): CA 50.938 50.938 51.183 -0.245 RESID 73 (A): CB 23.525 23.525 23.522 0.003 RESID 73 (A): H 9.802 9.802 9.210 0.592 RESID 74 (K): N 119.717 119.717 120.002 -0.285 RESID 74 (K): HA 5.356 5.356 4.928 0.428 RESID 74 (K): C 175.189 175.189 175.025 0.164 RESID 74 (K): CA 54.725 54.725 55.175 -0.450 RESID 74 (K): CB 33.942 33.942 34.443 -0.501 RESID 74 (K): H 9.201 9.201 8.657 0.544 RESID 75 (L): N 125.450 125.450 127.779 -2.329 RESID 75 (L): HA 5.272 5.272 5.098 0.174 RESID 75 (L): C 176.418 176.418 174.974 1.444 RESID 75 (L): CA 53.268 53.268 54.001 -0.733 RESID 75 (L): CB 43.546 43.546 43.769 -0.223 RESID 75 (L): H 9.574 9.574 8.633 0.941 RESID 76 (V): N 126.441 126.441 128.662 -2.221 RESID 76 (V): HA 4.704 4.704 5.127 -0.423 RESID 76 (V): C 177.045 177.045 174.762 2.283 RESID 76 (V): CA 62.353 62.353 60.760 1.593 RESID 76 (V): CB 32.334 32.334 32.833 -0.499 RESID 76 (V): H 9.124 9.124 9.102 0.022 RESID 77 (C): N 126.617 126.617 127.143 -0.526 RESID 77 (C): HA 4.996 4.996 5.551 -0.555 RESID 77 (C): C 173.221 173.221 173.471 -0.250 RESID 77 (C): CA 57.753 57.753 54.630 3.123 RESID 77 (C): CB 29.787 29.787 31.723 -1.936 RESID 77 (C): H 9.649 9.649 9.035 0.614 RESID 78 (S): N 120.981 120.981 116.617 4.364 RESID 78 (S): HA 4.658 4.658 4.755 -0.097 RESID 78 (S): C 172.804 172.804 174.322 -1.518 RESID 78 (S): CA 58.055 58.055 56.617 1.438 RESID 78 (S): CB 62.088 62.088 62.407 -0.319 RESID 78 (S): H 8.649 8.649 8.657 -0.008 RESID 79 (P): HA 4.387 4.387 4.272 0.115 RESID 79 (P): C 179.963 179.963 177.848 2.115 RESID 79 (P): CA 66.459 66.459 65.010 1.449 RESID 79 (P): CB 31.261 31.261 31.684 -0.423 RESID 80 (D): N 115.842 115.842 117.984 -2.142 RESID 80 (D): HA 4.361 4.361 4.456 -0.095 RESID 80 (D): C 176.421 176.421 176.397 0.024 RESID 80 (D): CA 56.142 56.142 56.620 -0.478 RESID 80 (D): CB 39.358 39.358 40.177 -0.819 RESID 80 (D): H 8.806 8.806 8.734 0.072 RESID 81 (Y): N 122.100 122.100 116.917 5.183 RESID 81 (Y): HA 4.338 4.338 4.538 -0.200 RESID 81 (Y): C 173.349 173.349 173.315 0.034 RESID 81 (Y): CA 57.877 57.877 56.346 1.531 RESID 81 (Y): CB 38.114 38.114 39.102 -0.988 RESID 81 (Y): H 8.176 8.176 7.436 0.740 RESID 82 (A): N 125.509 125.509 121.020 4.489 RESID 82 (A): HA 4.376 4.376 4.297 0.079 RESID 82 (A): C 175.937 175.937 175.842 0.095 RESID 82 (A): CA 52.187 52.187 51.039 1.148 RESID 82 (A): CB 18.889 18.889 20.177 -1.288 RESID 82 (A): H 7.762 7.762 7.473 0.289 RESID 83 (Y): N 122.420 122.420 117.102 5.318 RESID 83 (Y): HA 4.533 4.533 4.567 -0.034 RESID 83 (Y): C 176.565 176.565 176.190 0.375 RESID 83 (Y): CA 59.098 59.098 55.381 3.717 RESID 83 (Y): CB 38.043 38.043 36.536 1.507 RESID 83 (Y): H 9.456 9.456 7.677 1.779 RESID 84 (G): N 108.224 108.224 109.184 -0.960 RESID 84 (G): C 175.473 175.473 175.745 -0.272 RESID 84 (G): CA 46.650 46.650 46.213 0.437 RESID 84 (G): H 8.547 8.547 8.257 0.290 RESID 85 (S): HA 4.160 4.160 4.259 -0.099 RESID 85 (S): C 176.922 176.922 176.554 0.368 RESID 85 (S): CA 60.148 60.148 61.848 -1.700 RESID 85 (S): CB 62.896 62.896 63.188 -0.292 RESID 86 (R): N 120.244 120.244 121.291 -1.047 RESID 86 (R): HA 4.182 4.182 4.250 -0.068 RESID 86 (R): C 179.197 179.197 177.542 1.655 RESID 86 (R): CA 57.775 57.775 56.446 1.329 RESID 86 (R): CB 31.076 31.076 30.075 1.001 RESID 86 (R): H 8.271 8.271 8.279 -0.008 RESID 87 (G): N 103.692 103.692 110.197 -6.505 RESID 87 (G): C 171.392 171.392 173.836 -2.444 RESID 87 (G): CA 44.843 44.843 45.438 -0.595 RESID 87 (G): H 7.310 7.310 7.736 -0.426 RESID 88 (H): N 121.475 121.475 118.011 3.464 RESID 88 (H): HA 5.031 5.031 4.843 0.188 RESID 88 (H): C 172.580 172.580 173.109 -0.529 RESID 88 (H): CA 52.993 52.993 54.264 -1.272 RESID 88 (H): CB 32.780 32.780 33.106 -0.326 RESID 88 (H): H 8.710 8.710 8.115 0.595 RESID 89 (P): HA 4.089 4.089 4.434 -0.345 RESID 89 (P): CA 65.056 65.056 64.091 0.965 RESID 89 (P): CB 31.815 31.815 31.130 0.685 RESID 90 (G): C 174.040 174.040 174.065 -0.025 RESID 90 (G): CA 45.182 45.182 45.771 -0.589 RESID 91 (V): N 119.243 119.243 118.804 0.439 RESID 91 (V): HA 4.118 4.118 4.626 -0.508 RESID 91 (V): C 174.478 174.478 175.478 -1.000 RESID 91 (V): CA 64.294 64.294 62.939 1.355 RESID 91 (V): CB 35.916 35.916 34.648 1.268 RESID 91 (V): H 8.206 8.206 7.618 0.588 RESID 92 (I): N 119.119 119.119 118.950 0.169 RESID 92 (I): HA 4.466 4.466 4.599 -0.133 RESID 92 (I): C 174.440 174.440 173.777 0.663 RESID 92 (I): CA 56.215 56.215 57.951 -1.736 RESID 92 (I): CB 40.820 40.820 40.937 -0.117 RESID 92 (I): H 8.366 8.366 7.854 0.512 RESID 93 (P): HA 4.676 4.676 4.757 -0.081 RESID 93 (P): CA 62.002 62.002 61.142 0.860 RESID 93 (P): CB 31.192 31.192 31.271 -0.079 RESID 94 (P): HA 3.691 3.691 4.254 -0.563 RESID 94 (P): C 176.019 176.019 176.023 -0.004 RESID 94 (P): CA 63.639 63.639 63.004 0.635 RESID 94 (P): CB 33.189 33.189 31.319 1.870 RESID 95 (N): N 116.901 116.901 118.215 -1.314 RESID 95 (N): HA 3.885 3.885 4.329 -0.444 RESID 95 (N): C 173.385 173.385 173.550 -0.165 RESID 95 (N): CA 54.406 54.406 54.417 -0.011 RESID 95 (N): CB 37.300 37.300 36.330 0.970 RESID 95 (N): H 8.160 8.160 8.645 -0.485 RESID 96 (A): N 121.349 121.349 122.373 -1.024 RESID 96 (A): HA 4.340 4.340 4.598 -0.258 RESID 96 (A): C 177.043 177.043 176.474 0.569 RESID 96 (A): CA 52.634 52.634 50.725 1.909 RESID 96 (A): CB 20.669 20.669 22.214 -1.545 RESID 96 (A): H 7.767 7.767 7.529 0.238 RESID 97 (T): N 121.606 121.606 117.300 4.306 RESID 97 (T): HA 4.594 4.594 4.099 0.495 RESID 97 (T): C 175.012 175.012 174.279 0.733 RESID 97 (T): CA 63.269 63.269 64.201 -0.932 RESID 97 (T): CB 69.280 69.280 68.568 0.712 RESID 97 (T): H 8.451 8.451 8.377 0.074 RESID 98 (L): N 128.165 128.165 127.566 0.599 RESID 98 (L): HA 4.839 4.839 4.543 0.296 RESID 98 (L): C 175.060 175.060 175.372 -0.312 RESID 98 (L): CA 53.303 53.303 53.749 -0.446 RESID 98 (L): CB 45.999 45.999 44.260 1.739 RESID 98 (L): H 8.568 8.568 8.562 0.006 RESID 99 (T): N 117.629 117.629 118.872 -1.243 RESID 99 (T): HA 5.217 5.217 4.916 0.301 RESID 99 (T): C 173.189 173.189 173.626 -0.437 RESID 99 (T): CA 61.960 61.960 61.965 -0.005 RESID 99 (T): CB 69.970 69.970 69.405 0.565 RESID 99 (T): H 8.275 8.275 8.203 0.072 RESID 100 (F): N 123.058 123.058 127.051 -3.993 RESID 100 (F): HA 5.602 5.602 5.074 0.528 RESID 100 (F): C 173.902 173.902 175.915 -2.013 RESID 100 (F): CA 55.638 55.638 57.032 -1.394 RESID 100 (F): CB 42.687 42.687 41.034 1.653 RESID 100 (F): H 9.451 9.451 9.124 0.327 RESID 101 (D): N 125.593 125.593 125.770 -0.177 RESID 101 (D): HA 5.063 5.063 5.022 0.041 RESID 101 (D): C 176.641 176.641 175.881 0.760 RESID 101 (D): CA 53.325 53.325 55.094 -1.769 RESID 101 (D): CB 41.970 41.970 41.459 0.511 RESID 101 (D): H 8.813 8.813 9.074 -0.261 RESID 102 (V): N 127.441 127.441 124.854 2.587 RESID 102 (V): HA 5.001 5.001 4.878 0.123 RESID 102 (V): C 172.994 172.994 174.653 -1.659 RESID 102 (V): CA 61.143 61.143 61.063 0.080 RESID 102 (V): CB 35.199 35.199 34.092 1.107 RESID 102 (V): H 9.562 9.562 8.986 0.576 RESID 103 (E): N 127.690 127.690 127.716 -0.026 RESID 103 (E): HA 5.294 5.294 4.998 0.296 RESID 103 (E): C 175.255 175.255 175.342 -0.087 RESID 103 (E): CA 53.860 53.860 54.011 -0.152 RESID 103 (E): CB 33.796 33.796 31.598 2.198 RESID 103 (E): H 9.073 9.073 8.699 0.374 RESID 104 (L): N 127.496 127.496 128.607 -1.111 RESID 104 (L): HA 4.649 4.649 4.220 0.429 RESID 104 (L): C 174.583 174.583 175.930 -1.347 RESID 104 (L): CA 54.245 54.245 55.529 -1.284 RESID 104 (L): CB 41.304 41.304 41.761 -0.457 RESID 104 (L): H 8.392 8.392 8.829 -0.437 RESID 105 (L): N 129.426 129.426 128.520 0.906 RESID 105 (L): HA 4.190 4.190 4.458 -0.268 RESID 105 (L): C 177.789 177.789 176.311 1.478 RESID 105 (L): CA 57.198 57.198 55.318 1.880 RESID 105 (L): CB 42.676 42.676 43.730 -1.054 RESID 105 (L): H 9.122 9.122 9.044 0.078 RESID 106 (R): N 111.747 111.747 113.714 -1.967 RESID 106 (R): HA 4.344 4.344 4.466 -0.122 RESID 106 (R): C 172.331 172.331 173.353 -1.022 RESID 106 (R): CA 55.556 55.556 55.644 -0.088 RESID 106 (R): CB 33.157 33.157 32.487 0.670 RESID 106 (R): H 7.540 7.540 7.797 -0.257 RESID 107 (V): N 119.614 119.614 120.246 -0.632 RESID 107 (V): HA 4.839 4.839 4.418 0.421 RESID 107 (V): C 175.030 175.030 173.998 1.032 RESID 107 (V): CA 60.719 60.719 60.217 0.502 RESID 107 (V): CB 34.091 34.091 34.737 -0.646 RESID 107 (V): H 8.075 8.075 8.446 -0.371 N HA C CA CB H RESID 3 (V): -0.734 0.261 0.187 -1.754 0.955 0.253 RESID 4 (Q): -0.610 -0.155 0.556 -0.022 -1.506 -0.684 RESID 5 (V): 1.158 -0.699 0.820 1.692 -1.448 0.127 RESID 6 (V): -0.618 -0.194 0.574 0.518 0.277 0.452 RESID 7 (T): 1.323 -0.251 -0.560 2.098 -0.533 0.227 RESID 8 (L): 3.703 -0.196 0.206 0.751 -0.517 0.499 RESID 9 (A): 0.319 -0.185 -0.544 0.849 1.185 0.231 RESID 10 (A): -0.882 -0.009 1.914 0.074 0.452 -0.066 RESID 11 (G): -1.878 ----- -1.259 -1.191 ----- 0.429 RESID 12 (D): -2.813 -0.387 -0.184 -0.171 -2.104 0.034 RESID 13 (E): 0.909 -0.330 -0.557 0.122 -0.103 0.090 RESID 14 (A): -1.171 -0.022 0.313 0.570 1.558 0.342 RESID 15 (T): 5.599 -0.452 -0.871 -0.959 -1.663 2.455 RESID 16 (Y): -2.170 0.081 -2.081 -0.942 -0.572 -0.373 RESID 17 (P): ----- -0.070 -0.568 -0.141 -0.902 ----- RESID 18 (K): -0.587 0.136 -1.199 -1.683 0.103 0.002 RESID 19 (A): -6.057 -0.399 0.988 0.199 -0.347 -0.371 RESID 20 (G): -2.535 ----- ----- 0.370 ----- -0.150 RESID 21 (Q): 0.800 -0.067 -1.121 0.630 -1.796 0.144 RESID 22 (V): 1.600 0.082 0.649 -1.026 0.640 0.270 RESID 23 (A): -0.297 -0.347 -0.582 -0.354 -1.970 -0.377 RESID 24 (V): -3.516 -0.068 1.308 -0.695 -1.777 -0.715 RESID 25 (V): -3.318 0.666 1.864 -1.509 -0.079 0.525 RESID 26 (H): -2.101 0.799 2.022 -0.292 2.884 -0.163 RESID 27 (Y): -5.049 0.733 -0.219 0.737 4.241 1.397 RESID 28 (T): -3.393 -0.149 -0.350 1.550 0.934 -0.226 RESID 29 (G): 4.267 ----- -1.567 0.325 ----- 0.822 RESID 30 (T): 1.615 0.508 2.066 -2.293 0.179 1.664 RESID 31 (L): -1.803 0.208 1.761 1.001 -1.098 -0.180 RESID 32 (A): 0.987 0.030 0.476 0.510 -0.512 0.390 RESID 33 (D): -1.884 -0.119 -0.127 -0.473 -1.153 -0.065 RESID 34 (G): 1.425 ----- 0.164 -0.028 ----- 0.520 RESID 35 (K): 0.537 -0.141 0.131 0.754 -0.041 -0.010 RESID 36 (V): 1.683 0.266 1.543 -1.314 -0.399 0.295 RESID 37 (F): -0.934 0.294 -0.146 0.170 -1.765 -0.381 RESID 38 (D): -2.933 0.142 -1.622 -1.473 2.422 -2.089 RESID 39 (S): -2.773 -0.332 0.531 -0.117 -2.322 -0.117 RESID 40 (S): 7.506 -0.050 0.441 0.517 -1.308 -0.836 RESID 41 (R): 2.698 -0.908 0.384 0.577 0.107 -0.487 RESID 42 (T): -6.364 -0.162 0.059 -1.400 -0.428 -0.467 RESID 43 (R): -2.095 -0.130 1.453 2.204 0.749 -0.437 RESID 44 (G): -3.781 ----- -1.612 -0.325 ----- -0.056 RESID 45 (K): -2.285 0.116 -1.842 0.103 1.704 -1.070 RESID 46 (P): ----- 0.073 -1.725 0.071 0.342 ----- RESID 47 (F): -0.753 0.065 -0.827 0.561 0.868 0.439 RESID 48 (R): -0.227 0.059 -0.179 -0.632 1.497 -0.742 RESID 49 (F): -0.892 -0.178 -1.741 -0.519 0.526 -0.183 RESID 50 (T): 0.839 -0.257 -1.002 -0.459 -1.237 -0.266 RESID 51 (V): 2.642 -0.228 1.534 0.111 1.892 0.376 RESID 52 (G): 1.167 ----- 0.370 1.420 ----- 1.322 RESID 53 (R): -4.373 0.055 -1.380 -1.018 0.692 -0.261 RESID 54 (G): 3.714 ----- 1.008 1.593 ----- 0.177 RESID 55 (E): 0.458 -0.171 -1.068 0.393 0.729 0.622 RESID 56 (V): -6.054 -0.192 0.494 -2.711 2.395 -0.566 RESID 57 (I): -1.963 -0.482 0.299 1.543 -0.954 -0.687 RESID 58 (R): 1.786 0.192 0.271 0.571 1.622 0.120 RESID 59 (G): -5.491 ----- -0.737 0.738 ----- 0.927 RESID 60 (W): -1.783 -0.104 -1.298 0.311 0.634 -0.349 RESID 61 (D): 1.615 0.208 -0.299 0.518 0.810 -0.939 RESID 62 (E): -5.917 0.007 0.122 -0.263 0.780 0.187 RESID 63 (G): -0.594 ----- -1.878 -0.065 ----- -0.797 RESID 64 (V): -1.917 0.030 -0.784 0.624 -0.785 0.311 RESID 65 (A): -5.526 0.041 -0.705 -0.437 -0.524 -1.321 RESID 66 (Q): -2.685 -0.143 -0.075 0.157 1.281 -0.808 RESID 67 (M): 2.077 -0.079 -2.957 0.769 -0.701 0.038 RESID 68 (S): -6.671 0.388 1.949 -1.531 0.643 -0.051 RESID 69 (V): -1.931 -0.542 -0.438 2.378 0.876 -0.634 RESID 70 (G): 3.152 ----- 0.327 -1.009 ----- 0.492 RESID 71 (Q): 3.348 -0.657 0.090 0.781 -1.350 0.780 RESID 72 (R): -1.868 0.157 1.433 -0.512 -0.147 -0.142 RESID 73 (A): 2.457 0.206 -0.136 -0.245 0.003 0.592 RESID 74 (K): -0.285 0.428 0.164 -0.450 -0.501 0.544 RESID 75 (L): -2.329 0.174 1.444 -0.733 -0.223 0.941 RESID 76 (V): -2.221 -0.423 2.283 1.593 -0.499 0.022 RESID 77 (C): -0.526 -0.555 -0.250 3.123 -1.936 0.614 RESID 78 (S): 4.364 -0.097 -1.518 1.438 -0.319 -0.008 RESID 79 (P): ----- 0.115 2.115 1.449 -0.423 ----- RESID 80 (D): -2.142 -0.095 0.024 -0.478 -0.819 0.072 RESID 81 (Y): 5.183 -0.200 0.034 1.531 -0.988 0.740 RESID 82 (A): 4.489 0.079 0.095 1.148 -1.288 0.289 RESID 83 (Y): 5.318 -0.034 0.375 3.717 1.507 1.779 RESID 84 (G): -0.960 ----- -0.272 0.437 ----- 0.290 RESID 85 (S): ----- -0.099 0.368 -1.700 -0.292 ----- RESID 86 (R): -1.047 -0.068 1.655 1.329 1.001 -0.008 RESID 87 (G): -6.505 ----- -2.444 -0.595 ----- -0.426 RESID 88 (H): 3.464 0.188 -0.529 -1.272 -0.326 0.595 RESID 89 (P): ----- -0.345 ----- 0.965 0.685 ----- RESID 90 (G): ----- ----- -0.025 -0.589 ----- ----- RESID 91 (V): 0.439 -0.508 -1.000 1.355 1.268 0.588 RESID 92 (I): 0.169 -0.133 0.663 -1.736 -0.117 0.512 RESID 93 (P): ----- -0.081 ----- 0.860 -0.079 ----- RESID 94 (P): ----- -0.563 -0.004 0.635 1.870 ----- RESID 95 (N): -1.314 -0.444 -0.165 -0.011 0.970 -0.485 RESID 96 (A): -1.024 -0.258 0.569 1.909 -1.545 0.238 RESID 97 (T): 4.306 0.495 0.733 -0.932 0.712 0.074 RESID 98 (L): 0.599 0.296 -0.312 -0.446 1.739 0.006 RESID 99 (T): -1.243 0.301 -0.437 -0.005 0.565 0.072 RESID 100 (F): -3.993 0.528 -2.013 -1.394 1.653 0.327 RESID 101 (D): -0.177 0.041 0.760 -1.769 0.511 -0.261 RESID 102 (V): 2.587 0.123 -1.659 0.080 1.107 0.576 RESID 103 (E): -0.026 0.296 -0.087 -0.152 2.198 0.374 RESID 104 (L): -1.111 0.429 -1.347 -1.284 -0.457 -0.437 RESID 105 (L): 0.906 -0.268 1.478 1.880 -1.054 0.078 RESID 106 (R): -1.967 -0.122 -1.022 -0.088 0.670 -0.257 RESID 107 (V): -0.632 0.421 1.032 0.502 -0.646 -0.371 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 97 Average Difference: 0.490 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 120 Average Difference: 0.026 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 103 Average Difference: 0.050 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 106 Average Difference: -0.115 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 92 Average Difference: -0.097 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 97 Average Difference: -0.072 +/- 0.645 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.513 0.016 RESID 2 (G): CA 45.354 45.354 45.060 0.294 RESID 3 (V): N 118.483 118.483 118.883 -0.400 RESID 3 (V): HA 4.960 4.960 5.035 -0.075 RESID 3 (V): C 173.461 173.461 173.790 -0.329 RESID 3 (V): CA 59.148 59.148 59.745 -0.597 RESID 3 (V): CB 34.592 34.592 34.675 -0.083 RESID 3 (V): H 7.648 7.648 7.397 0.251 RESID 4 (Q): N 127.234 127.234 123.858 3.376 RESID 4 (Q): HA 4.581 4.581 4.694 -0.113 RESID 4 (Q): C 174.306 174.306 173.883 0.423 RESID 4 (Q): CA 54.225 54.225 54.423 -0.198 RESID 4 (Q): CB 31.167 31.167 33.362 -2.195 RESID 4 (Q): H 8.249 8.249 8.585 -0.336 RESID 5 (V): N 125.759 125.759 124.494 1.265 RESID 5 (V): HA 4.567 4.567 5.090 -0.523 RESID 5 (V): C 175.967 175.967 175.837 0.130 RESID 5 (V): CA 61.836 61.836 60.747 1.089 RESID 5 (V): CB 32.677 32.677 33.068 -0.391 RESID 5 (V): H 8.686 8.686 8.567 0.119 RESID 6 (V): N 130.778 130.778 130.768 0.010 RESID 6 (V): HA 4.273 4.273 4.312 -0.039 RESID 6 (V): C 176.002 176.002 175.658 0.344 RESID 6 (V): CA 61.318 61.318 60.492 0.826 RESID 6 (V): CB 33.570 33.570 31.347 2.223 RESID 6 (V): H 9.349 9.349 8.944 0.405 RESID 7 (T): N 125.637 125.637 124.226 1.411 RESID 7 (T): HA 3.890 3.890 4.087 -0.197 RESID 7 (T): C 173.670 173.670 174.272 -0.602 RESID 7 (T): CA 66.707 66.707 64.508 2.199 RESID 7 (T): CB 68.545 68.545 68.851 -0.306 RESID 7 (T): H 8.977 8.977 8.647 0.330 RESID 8 (L): N 128.943 128.943 126.348 2.595 RESID 8 (L): HA 4.442 4.442 4.605 -0.163 RESID 8 (L): C 176.805 176.805 176.655 0.150 RESID 8 (L): CA 55.675 55.675 55.186 0.489 RESID 8 (L): CB 42.962 42.962 43.328 -0.366 RESID 8 (L): H 9.259 9.259 8.806 0.453 RESID 9 (A): N 122.590 122.590 121.533 1.057 RESID 9 (A): HA 4.464 4.464 4.655 -0.191 RESID 9 (A): C 175.507 175.507 176.048 -0.541 RESID 9 (A): CA 52.146 52.146 51.096 1.050 RESID 9 (A): CB 21.689 21.689 20.626 1.063 RESID 9 (A): H 8.184 8.184 7.928 0.256 RESID 10 (A): N 125.304 125.304 126.043 -0.739 RESID 10 (A): HA 4.087 4.087 4.103 -0.016 RESID 10 (A): C 178.701 178.701 176.715 1.986 RESID 10 (A): CA 53.174 53.174 53.166 0.008 RESID 10 (A): CB 19.651 19.651 19.316 0.335 RESID 10 (A): H 8.477 8.477 8.597 -0.120 RESID 11 (G): N 107.868 107.868 108.801 -0.933 RESID 11 (G): C 173.360 173.360 174.489 -1.129 RESID 11 (G): CA 44.119 44.119 45.395 -1.276 RESID 11 (G): H 8.526 8.526 8.188 0.338 RESID 12 (D): N 118.081 118.081 121.025 -2.944 RESID 12 (D): HA 4.164 4.164 4.568 -0.404 RESID 12 (D): C 176.548 176.548 176.648 -0.100 RESID 12 (D): CA 54.410 54.410 55.200 -0.790 RESID 12 (D): CB 39.421 39.421 41.437 -2.016 RESID 12 (D): H 8.060 8.060 8.098 -0.038 RESID 13 (E): N 114.503 114.503 113.818 0.685 RESID 13 (E): HA 3.486 3.486 3.841 -0.355 RESID 13 (E): C 174.734 174.734 175.420 -0.686 RESID 13 (E): CA 57.388 57.388 57.282 0.106 RESID 13 (E): CB 27.352 27.352 27.580 -0.228 RESID 13 (E): H 8.784 8.784 8.672 0.112 RESID 14 (A): N 118.545 118.545 119.637 -1.092 RESID 14 (A): HA 4.618 4.618 4.658 -0.040 RESID 14 (A): C 176.977 176.977 176.527 0.450 RESID 14 (A): CA 53.482 53.482 52.870 0.612 RESID 14 (A): CB 22.408 22.408 20.718 1.690 RESID 14 (A): H 8.340 8.340 8.024 0.316 RESID 15 (T): N 122.747 122.747 115.220 7.527 RESID 15 (T): HA 4.184 4.184 4.591 -0.407 RESID 15 (T): C 172.263 172.263 173.427 -1.164 RESID 15 (T): CA 61.843 61.843 62.233 -0.390 RESID 15 (T): CB 66.952 66.952 68.379 -1.427 RESID 15 (T): H 10.136 10.136 7.639 2.497 RESID 16 (Y): N 125.123 125.123 126.284 -1.161 RESID 16 (Y): HA 5.264 5.264 5.189 0.075 RESID 16 (Y): C 172.231 172.231 174.390 -2.159 RESID 16 (Y): CA 53.957 53.957 54.888 -0.931 RESID 16 (Y): CB 39.263 39.263 40.188 -0.925 RESID 16 (Y): H 8.079 8.079 8.357 -0.278 RESID 17 (P): HA 4.342 4.342 4.399 -0.057 RESID 17 (P): C 175.612 175.612 176.240 -0.628 RESID 17 (P): CA 62.666 62.666 62.778 -0.112 RESID 17 (P): CB 31.510 31.510 32.278 -0.768 RESID 18 (K): N 124.035 124.035 125.034 -0.999 RESID 18 (K): HA 4.395 4.395 4.227 0.168 RESID 18 (K): C 175.708 175.708 176.853 -1.145 RESID 18 (K): CA 53.655 53.655 55.427 -1.772 RESID 18 (K): CB 34.005 34.005 33.968 0.037 RESID 18 (K): H 8.493 8.493 8.468 0.025 RESID 19 (A): N 121.217 121.217 126.793 -5.576 RESID 19 (A): HA 3.825 3.825 4.243 -0.418 RESID 19 (A): C 179.360 179.360 178.351 1.009 RESID 19 (A): CA 53.439 53.439 53.193 0.246 RESID 19 (A): CB 17.655 17.655 17.968 -0.313 RESID 19 (A): H 8.181 8.181 8.493 -0.312 RESID 20 (G): N 110.511 110.511 113.107 -2.596 RESID 20 (G): CA 45.132 45.132 44.755 0.377 RESID 20 (G): H 8.970 8.970 9.095 -0.125 RESID 21 (Q): N 119.934 119.934 119.235 0.699 RESID 21 (Q): HA 4.502 4.502 4.642 -0.140 RESID 21 (Q): C 173.665 173.665 174.871 -1.206 RESID 21 (Q): CA 55.680 55.680 54.933 0.747 RESID 21 (Q): CB 30.357 30.357 31.765 -1.407 RESID 21 (Q): H 8.179 8.179 8.077 0.102 RESID 22 (V): N 121.184 121.184 119.786 1.398 RESID 22 (V): HA 4.321 4.321 4.380 -0.059 RESID 22 (V): C 175.231 175.231 174.674 0.557 RESID 22 (V): CA 61.564 61.564 61.953 -0.389 RESID 22 (V): CB 32.961 32.961 31.900 1.061 RESID 22 (V): H 8.505 8.505 8.243 0.262 RESID 23 (A): N 128.534 128.534 128.899 -0.365 RESID 23 (A): HA 4.407 4.407 4.705 -0.298 RESID 23 (A): C 174.523 174.523 174.881 -0.358 RESID 23 (A): CA 50.295 50.295 50.807 -0.512 RESID 23 (A): CB 20.451 20.451 22.772 -2.321 RESID 23 (A): H 8.429 8.429 8.894 -0.465 RESID 24 (V): N 120.915 120.915 123.300 -2.385 RESID 24 (V): HA 4.630 4.630 4.817 -0.187 RESID 24 (V): C 176.193 176.193 174.819 1.374 RESID 24 (V): CA 61.229 61.229 61.621 -0.392 RESID 24 (V): CB 31.649 31.649 33.711 -2.062 RESID 24 (V): H 7.749 7.749 8.425 -0.676 RESID 25 (V): N 117.581 117.581 120.663 -3.082 RESID 25 (V): HA 5.753 5.753 4.893 0.860 RESID 25 (V): C 175.625 175.625 173.431 2.194 RESID 25 (V): CA 58.022 58.022 59.461 -1.439 RESID 25 (V): CB 35.799 35.799 35.752 0.047 RESID 25 (V): H 9.470 9.470 9.061 0.409 RESID 26 (H): N 119.004 119.004 121.044 -2.040 RESID 26 (H): HA 5.708 5.708 4.949 0.759 RESID 26 (H): C 176.486 176.486 174.121 2.365 RESID 26 (H): CA 54.616 54.616 54.795 -0.179 RESID 26 (H): CB 35.532 35.532 32.589 2.943 RESID 26 (H): H 8.478 8.478 8.689 -0.211 RESID 27 (Y): N 117.362 117.362 122.042 -4.680 RESID 27 (Y): HA 6.388 6.388 5.657 0.731 RESID 27 (Y): C 173.969 173.969 174.441 -0.472 RESID 27 (Y): CA 56.104 56.104 55.272 0.832 RESID 27 (Y): CB 44.070 44.070 40.154 3.916 RESID 27 (Y): H 9.754 9.754 8.545 1.209 RESID 28 (T): N 116.185 116.185 119.340 -3.155 RESID 28 (T): HA 4.556 4.556 4.654 -0.098 RESID 28 (T): C 173.615 173.615 173.760 -0.145 RESID 28 (T): CA 63.145 63.145 61.456 1.689 RESID 28 (T): CB 72.780 72.780 71.773 1.007 RESID 28 (T): H 8.456 8.456 8.639 -0.183 RESID 29 (G): N 117.568 117.568 112.984 4.584 RESID 29 (G): C 171.481 171.481 172.798 -1.317 RESID 29 (G): CA 45.730 45.730 44.985 0.745 RESID 29 (G): H 9.447 9.447 8.467 0.980 RESID 30 (T): N 117.374 117.374 115.581 1.793 RESID 30 (T): HA 5.376 5.376 4.896 0.480 RESID 30 (T): C 175.178 175.178 173.227 1.951 RESID 30 (T): CA 59.426 59.426 61.693 -2.267 RESID 30 (T): CB 72.212 72.212 71.963 0.249 RESID 30 (T): H 9.227 9.227 7.290 1.937 RESID 31 (L): N 120.688 120.688 122.489 -1.801 RESID 31 (L): HA 4.649 4.649 4.567 0.082 RESID 31 (L): C 179.920 179.920 178.146 1.774 RESID 31 (L): CA 53.810 53.810 52.752 1.058 RESID 31 (L): CB 42.899 42.899 43.955 -1.056 RESID 31 (L): H 8.514 8.514 8.718 -0.204 RESID 32 (A): N 124.750 124.750 123.945 0.805 RESID 32 (A): HA 4.070 4.070 4.080 -0.010 RESID 32 (A): C 178.198 178.198 177.968 0.230 RESID 32 (A): CA 55.131 55.131 54.620 0.511 RESID 32 (A): CB 18.443 18.443 18.936 -0.493 RESID 32 (A): H 9.561 9.561 9.236 0.325 RESID 33 (D): N 114.354 114.354 116.720 -2.366 RESID 33 (D): HA 4.406 4.406 4.544 -0.138 RESID 33 (D): C 177.251 177.251 177.336 -0.085 RESID 33 (D): CA 53.385 53.385 54.039 -0.654 RESID 33 (D): CB 40.030 40.030 41.264 -1.234 RESID 33 (D): H 7.722 7.722 7.911 -0.189 RESID 34 (G): N 108.394 108.394 107.851 0.543 RESID 34 (G): C 174.171 174.171 174.129 0.042 RESID 34 (G): CA 44.757 44.757 44.677 0.080 RESID 34 (G): H 8.201 8.201 7.761 0.440 RESID 35 (K): N 122.230 122.230 121.436 0.794 RESID 35 (K): HA 4.052 4.052 4.222 -0.170 RESID 35 (K): C 176.470 176.470 176.237 0.233 RESID 35 (K): CA 57.317 57.317 56.253 1.064 RESID 35 (K): CB 32.867 32.867 33.183 -0.316 RESID 35 (K): H 7.893 7.893 7.971 -0.078 RESID 36 (V): N 126.791 126.791 125.703 1.088 RESID 36 (V): HA 4.348 4.348 4.042 0.306 RESID 36 (V): C 177.051 177.051 175.385 1.666 RESID 36 (V): CA 62.220 62.220 63.017 -0.797 RESID 36 (V): CB 32.428 32.428 32.400 0.028 RESID 36 (V): H 8.554 8.554 8.337 0.217 RESID 37 (F): N 123.931 123.931 126.884 -2.953 RESID 37 (F): HA 5.012 5.012 4.703 0.309 RESID 37 (F): C 174.494 174.494 175.087 -0.593 RESID 37 (F): CA 56.066 56.066 56.790 -0.724 RESID 37 (F): CB 40.607 40.607 41.980 -1.373 RESID 37 (F): H 8.161 8.161 8.376 -0.215 RESID 38 (D): N 118.725 118.725 121.071 -2.346 RESID 38 (D): HA 4.724 4.724 4.628 0.096 RESID 38 (D): C 174.312 174.312 175.565 -1.253 RESID 38 (D): CA 54.803 54.803 55.569 -0.765 RESID 38 (D): CB 44.024 44.024 41.515 2.509 RESID 38 (D): H 6.619 6.619 8.639 -2.020 RESID 39 (S): N 118.390 118.390 120.200 -1.810 RESID 39 (S): HA 4.612 4.612 4.940 -0.328 RESID 39 (S): C 174.710 174.710 174.192 0.518 RESID 39 (S): CA 56.661 56.661 56.817 -0.156 RESID 39 (S): CB 64.577 64.577 66.633 -2.056 RESID 39 (S): H 8.027 8.027 8.402 -0.375 RESID 40 (S): N 123.658 123.658 116.319 7.339 RESID 40 (S): HA 4.190 4.190 4.314 -0.124 RESID 40 (S): C 176.725 176.725 175.524 1.201 RESID 40 (S): CA 60.977 60.977 60.173 0.804 RESID 40 (S): CB 61.868 61.868 62.693 -0.825 RESID 40 (S): H 8.106 8.106 8.649 -0.543 RESID 41 (R): N 123.343 123.343 119.672 3.671 RESID 41 (R): HA 3.540 3.540 3.754 -0.214 RESID 41 (R): C 179.389 179.389 177.643 1.746 RESID 41 (R): CA 59.159 59.159 58.289 0.870 RESID 41 (R): CB 29.044 29.044 29.675 -0.631 RESID 41 (R): H 7.698 7.698 8.041 -0.343 RESID 42 (T): N 111.923 111.923 114.392 -2.469 RESID 42 (T): HA 3.912 3.912 4.051 -0.139 RESID 42 (T): C 175.726 175.726 175.347 0.379 RESID 42 (T): CA 64.426 64.426 65.129 -0.703 RESID 42 (T): CB 68.193 68.193 68.781 -0.588 RESID 42 (T): H 7.216 7.216 7.731 -0.515 RESID 43 (R): N 118.233 118.233 119.829 -1.596 RESID 43 (R): HA 4.323 4.323 4.528 -0.205 RESID 43 (R): C 177.438 177.438 176.387 1.051 RESID 43 (R): CA 57.424 57.424 55.808 1.616 RESID 43 (R): CB 31.451 31.451 31.491 -0.040 RESID 43 (R): H 7.059 7.059 7.601 -0.542 RESID 44 (G): N 106.057 106.057 108.767 -2.710 RESID 44 (G): C 173.575 173.575 174.265 -0.690 RESID 44 (G): CA 45.915 45.915 45.241 0.674 RESID 44 (G): H 7.674 7.674 7.651 0.023 RESID 45 (K): N 118.236 118.236 119.423 -1.187 RESID 45 (K): HA 4.926 4.926 4.856 0.070 RESID 45 (K): C 172.669 172.669 174.035 -1.366 RESID 45 (K): CA 53.059 53.059 52.675 0.384 RESID 45 (K): CB 34.860 34.860 32.957 1.903 RESID 45 (K): H 7.296 7.296 8.117 -0.821 RESID 46 (P): HA 3.915 3.915 3.657 0.258 RESID 46 (P): C 174.215 174.215 175.840 -1.625 RESID 46 (P): CA 62.586 62.586 62.193 0.393 RESID 46 (P): CB 32.569 32.569 31.778 0.791 RESID 47 (F): N 123.712 123.712 123.326 0.386 RESID 47 (F): HA 4.851 4.851 4.685 0.166 RESID 47 (F): C 172.892 172.892 174.304 -1.412 RESID 47 (F): CA 56.991 56.991 57.553 -0.562 RESID 47 (F): CB 43.021 43.021 41.582 1.439 RESID 47 (F): H 9.201 9.201 8.684 0.517 RESID 48 (R): N 125.619 125.619 124.847 0.772 RESID 48 (R): HA 5.456 5.456 5.462 -0.006 RESID 48 (R): C 174.532 174.532 174.749 -0.217 RESID 48 (R): CA 53.663 53.663 54.431 -0.768 RESID 48 (R): CB 33.693 33.693 32.562 1.131 RESID 48 (R): H 7.440 7.440 8.042 -0.602 RESID 49 (F): N 117.234 117.234 118.307 -1.073 RESID 49 (F): HA 4.659 4.659 4.818 -0.159 RESID 49 (F): C 171.727 171.727 173.200 -1.473 RESID 49 (F): CA 55.946 55.946 56.405 -0.459 RESID 49 (F): CB 41.513 41.513 40.516 0.997 RESID 49 (F): H 8.304 8.304 8.628 -0.324 RESID 50 (T): N 119.365 119.365 117.611 1.754 RESID 50 (T): HA 4.334 4.334 4.622 -0.288 RESID 50 (T): C 174.289 174.289 174.689 -0.400 RESID 50 (T): CA 62.216 62.216 62.687 -0.471 RESID 50 (T): CB 67.757 67.757 68.888 -1.131 RESID 50 (T): H 8.734 8.734 8.602 0.132 RESID 51 (V): N 130.756 130.756 128.638 2.118 RESID 51 (V): HA 3.708 3.708 3.973 -0.265 RESID 51 (V): C 177.542 177.542 176.241 1.301 RESID 51 (V): CA 64.419 64.419 63.535 0.884 RESID 51 (V): CB 31.663 31.663 29.636 2.027 RESID 51 (V): H 8.907 8.907 8.425 0.482 RESID 52 (G): N 116.129 116.129 114.603 1.526 RESID 52 (G): C 175.147 175.147 174.408 0.739 RESID 52 (G): CA 46.250 46.250 44.691 1.559 RESID 52 (G): H 9.582 9.582 8.278 1.304 RESID 53 (R): N 117.920 117.920 121.309 -3.389 RESID 53 (R): HA 4.619 4.619 4.524 0.095 RESID 53 (R): C 176.286 176.286 177.622 -1.336 RESID 53 (R): CA 54.222 54.222 55.477 -1.255 RESID 53 (R): CB 31.656 31.656 31.017 0.639 RESID 53 (R): H 7.971 7.971 8.263 -0.292 RESID 54 (G): N 112.121 112.121 108.637 3.484 RESID 54 (G): C 175.719 175.719 174.678 1.041 RESID 54 (G): CA 46.711 46.711 45.204 1.507 RESID 54 (G): H 8.908 8.908 8.740 0.168 RESID 55 (E): N 119.450 119.450 118.915 0.535 RESID 55 (E): HA 4.110 4.110 4.342 -0.232 RESID 55 (E): C 175.466 175.466 176.608 -1.142 RESID 55 (E): CA 57.513 57.513 56.995 0.518 RESID 55 (E): CB 30.838 30.838 29.888 0.950 RESID 55 (E): H 9.254 9.254 8.603 0.651 RESID 56 (V): N 108.923 108.923 115.216 -6.293 RESID 56 (V): HA 4.179 4.179 4.341 -0.163 RESID 56 (V): C 175.156 175.156 174.776 0.380 RESID 56 (V): CA 57.578 57.578 60.236 -2.658 RESID 56 (V): CB 35.813 35.813 33.463 2.350 RESID 56 (V): H 6.826 6.826 7.340 -0.514 RESID 57 (I): N 111.592 111.592 113.282 -1.690 RESID 57 (I): HA 3.800 3.800 4.312 -0.512 RESID 57 (I): C 177.148 177.148 176.730 0.418 RESID 57 (I): CA 61.852 61.852 60.449 1.403 RESID 57 (I): CB 38.236 38.236 39.172 -0.936 RESID 57 (I): H 7.224 7.224 7.784 -0.560 RESID 58 (R): N 124.810 124.810 122.564 2.246 RESID 58 (R): HA 4.074 4.074 3.883 0.191 RESID 58 (R): C 178.934 178.934 178.705 0.229 RESID 58 (R): CA 59.827 59.827 58.294 1.533 RESID 58 (R): CB 30.907 30.907 28.837 2.070 RESID 58 (R): H 8.722 8.722 8.476 0.246 RESID 59 (G): N 101.886 101.886 107.427 -5.541 RESID 59 (G): C 175.368 175.368 176.174 -0.806 RESID 59 (G): CA 47.926 47.926 47.278 0.648 RESID 59 (G): H 9.330 9.330 8.366 0.964 RESID 60 (W): N 119.582 119.582 121.165 -1.583 RESID 60 (W): HA 4.329 4.329 4.428 -0.099 RESID 60 (W): C 177.247 177.247 178.520 -1.273 RESID 60 (W): CA 59.463 59.463 59.320 0.143 RESID 60 (W): CB 29.228 29.228 28.625 0.603 RESID 60 (W): H 7.419 7.419 7.821 -0.402 RESID 61 (D): N 121.099 121.099 119.581 1.518 RESID 61 (D): HA 4.727 4.727 4.506 0.221 RESID 61 (D): C 178.796 178.796 179.113 -0.317 RESID 61 (D): CA 58.373 58.373 57.876 0.497 RESID 61 (D): CB 41.372 41.372 40.566 0.807 RESID 61 (D): H 7.361 7.361 8.300 -0.939 RESID 62 (E): N 113.092 113.092 119.289 -6.197 RESID 62 (E): HA 4.181 4.181 4.106 0.075 RESID 62 (E): C 179.414 179.414 179.175 0.239 RESID 62 (E): CA 58.466 58.466 58.850 -0.384 RESID 62 (E): CB 30.332 30.332 29.872 0.460 RESID 62 (E): H 8.347 8.347 8.129 0.218 RESID 63 (G): N 108.077 108.077 108.702 -0.625 RESID 63 (G): C 175.101 175.101 176.936 -1.835 RESID 63 (G): CA 47.121 47.121 47.264 -0.143 RESID 63 (G): H 7.896 7.896 8.739 -0.843 RESID 64 (V): N 120.637 120.637 122.776 -2.139 RESID 64 (V): HA 3.760 3.760 3.857 -0.097 RESID 64 (V): C 177.196 177.196 178.072 -0.876 RESID 64 (V): CA 65.704 65.704 64.606 1.098 RESID 64 (V): CB 31.000 31.000 31.139 -0.139 RESID 64 (V): H 8.816 8.816 8.403 0.413 RESID 65 (A): N 116.848 116.848 122.566 -5.718 RESID 65 (A): HA 4.177 4.177 4.153 0.024 RESID 65 (A): C 177.710 177.710 178.626 -0.916 RESID 65 (A): CA 54.165 54.165 54.535 -0.370 RESID 65 (A): CB 18.466 18.466 18.938 -0.472 RESID 65 (A): H 6.552 6.552 7.744 -1.192 RESID 66 (Q): N 112.649 112.649 115.912 -3.263 RESID 66 (Q): HA 4.334 4.334 4.501 -0.167 RESID 66 (Q): C 175.697 175.697 175.347 0.350 RESID 66 (Q): CA 55.488 55.488 55.344 0.144 RESID 66 (Q): CB 30.108 30.108 28.985 1.123 RESID 66 (Q): H 7.134 7.134 7.763 -0.629 RESID 67 (M): N 122.493 122.493 118.976 3.517 RESID 67 (M): HA 4.816 4.816 4.878 -0.062 RESID 67 (M): C 171.954 171.954 174.873 -2.919 RESID 67 (M): CA 55.001 55.001 53.736 1.265 RESID 67 (M): CB 35.886 35.886 36.567 -0.681 RESID 67 (M): H 7.851 7.851 7.751 0.100 RESID 68 (S): N 107.708 107.708 114.818 -7.110 RESID 68 (S): HA 4.885 4.885 4.499 0.386 RESID 68 (S): C 176.173 176.173 174.355 1.818 RESID 68 (S): CA 54.627 54.627 55.950 -1.323 RESID 68 (S): CB 65.918 65.918 65.267 0.651 RESID 68 (S): H 8.108 8.108 8.245 -0.137 RESID 69 (V): N 120.074 120.074 122.451 -2.377 RESID 69 (V): HA 3.067 3.067 3.578 -0.510 RESID 69 (V): C 176.552 176.552 176.802 -0.250 RESID 69 (V): CA 67.002 67.002 65.073 1.929 RESID 69 (V): CB 31.681 31.681 30.131 1.550 RESID 69 (V): H 7.515 7.515 8.199 -0.684 RESID 70 (G): N 116.701 116.701 114.326 2.375 RESID 70 (G): C 173.809 173.809 173.436 0.373 RESID 70 (G): CA 44.335 44.335 45.229 -0.894 RESID 70 (G): H 8.870 8.870 8.472 0.398 RESID 71 (Q): N 123.501 123.501 119.868 3.633 RESID 71 (Q): HA 4.121 4.121 4.819 -0.698 RESID 71 (Q): C 174.178 174.178 174.043 0.135 RESID 71 (Q): CA 55.600 55.600 54.621 0.979 RESID 71 (Q): CB 30.488 30.488 32.158 -1.670 RESID 71 (Q): H 8.669 8.669 7.956 0.713 RESID 72 (R): N 124.017 124.017 125.284 -1.267 RESID 72 (R): HA 5.578 5.578 5.037 0.541 RESID 72 (R): C 175.528 175.528 173.933 1.595 RESID 72 (R): CA 53.827 53.827 54.369 -0.542 RESID 72 (R): CB 33.646 33.646 33.940 -0.294 RESID 72 (R): H 8.636 8.636 8.730 -0.094 RESID 73 (A): N 130.252 130.252 128.409 1.843 RESID 73 (A): HA 5.175 5.175 5.003 0.172 RESID 73 (A): C 174.432 174.432 174.792 -0.360 RESID 73 (A): CA 50.938 50.938 51.261 -0.323 RESID 73 (A): CB 23.525 23.525 23.135 0.390 RESID 73 (A): H 9.802 9.802 9.125 0.677 RESID 74 (K): N 119.717 119.717 118.715 1.002 RESID 74 (K): HA 5.356 5.356 4.622 0.734 RESID 74 (K): C 175.189 175.189 175.340 -0.151 RESID 74 (K): CA 54.725 54.725 55.428 -0.703 RESID 74 (K): CB 33.942 33.942 33.860 0.082 RESID 74 (K): H 9.201 9.201 8.345 0.856 RESID 75 (L): N 125.450 125.450 128.330 -2.880 RESID 75 (L): HA 5.272 5.272 5.029 0.243 RESID 75 (L): C 176.418 176.418 174.922 1.496 RESID 75 (L): CA 53.268 53.268 53.622 -0.354 RESID 75 (L): CB 43.546 43.546 43.602 -0.056 RESID 75 (L): H 9.574 9.574 8.698 0.876 RESID 76 (V): N 126.441 126.441 128.269 -1.828 RESID 76 (V): HA 4.704 4.704 5.018 -0.314 RESID 76 (V): C 177.045 177.045 174.260 2.785 RESID 76 (V): CA 62.353 62.353 60.058 2.295 RESID 76 (V): CB 32.334 32.334 32.122 0.212 RESID 76 (V): H 9.124 9.124 8.734 0.390 RESID 77 (C): N 126.617 126.617 128.944 -2.327 RESID 77 (C): HA 4.996 4.996 5.394 -0.398 RESID 77 (C): C 173.221 173.221 173.590 -0.369 RESID 77 (C): CA 57.753 57.753 55.866 1.887 RESID 77 (C): CB 29.787 29.787 31.243 -1.456 RESID 77 (C): H 9.649 9.649 9.010 0.639 RESID 78 (S): N 120.981 120.981 119.982 0.999 RESID 78 (S): HA 4.658 4.658 4.731 -0.073 RESID 78 (S): C 172.804 172.804 173.970 -1.166 RESID 78 (S): CA 58.055 58.055 57.056 0.999 RESID 78 (S): CB 62.088 62.088 62.479 -0.391 RESID 78 (S): H 8.649 8.649 8.497 0.152 RESID 79 (P): HA 4.387 4.387 4.222 0.165 RESID 79 (P): C 179.963 179.963 178.017 1.946 RESID 79 (P): CA 66.459 66.459 65.151 1.308 RESID 79 (P): CB 31.261 31.261 31.660 -0.399 RESID 80 (D): N 115.842 115.842 117.768 -1.926 RESID 80 (D): HA 4.361 4.361 4.430 -0.069 RESID 80 (D): C 176.421 176.421 176.105 0.316 RESID 80 (D): CA 56.142 56.142 56.193 -0.051 RESID 80 (D): CB 39.358 39.358 40.216 -0.858 RESID 80 (D): H 8.806 8.806 8.725 0.081 RESID 81 (Y): N 122.100 122.100 117.314 4.786 RESID 81 (Y): HA 4.338 4.338 4.520 -0.182 RESID 81 (Y): C 173.349 173.349 173.503 -0.154 RESID 81 (Y): CA 57.877 57.877 56.402 1.475 RESID 81 (Y): CB 38.114 38.114 38.974 -0.860 RESID 81 (Y): H 8.176 8.176 7.391 0.785 RESID 82 (A): N 125.509 125.509 122.030 3.479 RESID 82 (A): HA 4.376 4.376 4.277 0.099 RESID 82 (A): C 175.937 175.937 175.646 0.291 RESID 82 (A): CA 52.187 52.187 51.481 0.706 RESID 82 (A): CB 18.889 18.889 19.528 -0.639 RESID 82 (A): H 7.762 7.762 7.471 0.291 RESID 83 (Y): N 122.420 122.420 116.025 6.395 RESID 83 (Y): HA 4.533 4.533 4.694 -0.161 RESID 83 (Y): C 176.565 176.565 176.484 0.081 RESID 83 (Y): CA 59.098 59.098 55.374 3.724 RESID 83 (Y): CB 38.043 38.043 37.036 1.007 RESID 83 (Y): H 9.456 9.456 7.505 1.951 RESID 84 (G): N 108.224 108.224 108.980 -0.756 RESID 84 (G): C 175.473 175.473 175.246 0.227 RESID 84 (G): CA 46.650 46.650 46.161 0.489 RESID 84 (G): H 8.547 8.547 8.140 0.407 RESID 85 (S): HA 4.160 4.160 4.125 0.035 RESID 85 (S): C 176.922 176.922 176.516 0.406 RESID 85 (S): CA 60.148 60.148 60.933 -0.785 RESID 85 (S): CB 62.896 62.896 62.593 0.303 RESID 86 (R): N 120.244 120.244 123.839 -3.595 RESID 86 (R): HA 4.182 4.182 4.079 0.103 RESID 86 (R): C 179.197 179.197 177.464 1.733 RESID 86 (R): CA 57.775 57.775 57.310 0.465 RESID 86 (R): CB 31.076 31.076 30.425 0.651 RESID 86 (R): H 8.271 8.271 8.150 0.121 RESID 87 (G): N 103.692 103.692 106.701 -3.009 RESID 87 (G): C 171.392 171.392 173.442 -2.050 RESID 87 (G): CA 44.843 44.843 45.031 -0.188 RESID 87 (G): H 7.310 7.310 7.599 -0.289 RESID 88 (H): N 121.475 121.475 117.683 3.792 RESID 88 (H): HA 5.031 5.031 4.957 0.074 RESID 88 (H): C 172.580 172.580 173.099 -0.519 RESID 88 (H): CA 52.993 52.993 54.550 -1.556 RESID 88 (H): CB 32.780 32.780 32.949 -0.169 RESID 88 (H): H 8.710 8.710 8.148 0.562 RESID 89 (P): HA 4.089 4.089 4.468 -0.379 RESID 89 (P): CA 65.056 65.056 64.219 0.837 RESID 89 (P): CB 31.815 31.815 31.233 0.583 RESID 90 (G): C 174.040 174.040 174.122 -0.082 RESID 90 (G): CA 45.182 45.182 45.668 -0.486 RESID 91 (V): N 119.243 119.243 118.456 0.787 RESID 91 (V): HA 4.118 4.118 4.703 -0.585 RESID 91 (V): C 174.478 174.478 175.032 -0.554 RESID 91 (V): CA 64.294 64.294 63.151 1.143 RESID 91 (V): CB 35.916 35.916 34.605 1.311 RESID 91 (V): H 8.206 8.206 7.749 0.457 RESID 92 (I): N 119.119 119.119 119.351 -0.232 RESID 92 (I): HA 4.466 4.466 4.528 -0.062 RESID 92 (I): C 174.440 174.440 173.843 0.597 RESID 92 (I): CA 56.215 56.215 58.081 -1.865 RESID 92 (I): CB 40.820 40.820 41.396 -0.576 RESID 92 (I): H 8.366 8.366 8.015 0.351 RESID 93 (P): HA 4.676 4.676 4.751 -0.075 RESID 93 (P): CA 62.002 62.002 61.143 0.859 RESID 93 (P): CB 31.192 31.192 31.299 -0.107 RESID 94 (P): HA 3.691 3.691 4.254 -0.563 RESID 94 (P): C 176.019 176.019 175.990 0.029 RESID 94 (P): CA 63.639 63.639 63.008 0.631 RESID 94 (P): CB 33.189 33.189 31.339 1.850 RESID 95 (N): N 116.901 116.901 117.742 -0.841 RESID 95 (N): HA 3.885 3.885 4.218 -0.333 RESID 95 (N): C 173.385 173.385 173.543 -0.158 RESID 95 (N): CA 54.406 54.406 54.387 0.019 RESID 95 (N): CB 37.300 37.300 36.294 1.006 RESID 95 (N): H 8.160 8.160 8.567 -0.407 RESID 96 (A): N 121.349 121.349 122.017 -0.668 RESID 96 (A): HA 4.340 4.340 4.663 -0.323 RESID 96 (A): C 177.043 177.043 176.319 0.724 RESID 96 (A): CA 52.634 52.634 50.759 1.875 RESID 96 (A): CB 20.669 20.669 22.204 -1.535 RESID 96 (A): H 7.767 7.767 7.400 0.367 RESID 97 (T): N 121.606 121.606 117.474 4.132 RESID 97 (T): HA 4.594 4.594 4.231 0.363 RESID 97 (T): C 175.012 175.012 174.444 0.568 RESID 97 (T): CA 63.269 63.269 64.563 -1.294 RESID 97 (T): CB 69.280 69.280 69.139 0.140 RESID 97 (T): H 8.451 8.451 8.362 0.089 RESID 98 (L): N 128.165 128.165 124.332 3.833 RESID 98 (L): HA 4.839 4.839 4.708 0.131 RESID 98 (L): C 175.060 175.060 175.331 -0.271 RESID 98 (L): CA 53.303 53.303 53.929 -0.626 RESID 98 (L): CB 45.999 45.999 45.800 0.199 RESID 98 (L): H 8.568 8.568 8.622 -0.054 RESID 99 (T): N 117.629 117.629 117.486 0.143 RESID 99 (T): HA 5.217 5.217 5.071 0.146 RESID 99 (T): C 173.189 173.189 173.594 -0.405 RESID 99 (T): CA 61.960 61.960 61.884 0.076 RESID 99 (T): CB 69.970 69.970 69.566 0.404 RESID 99 (T): H 8.275 8.275 8.500 -0.225 RESID 100 (F): N 123.058 123.058 126.927 -3.869 RESID 100 (F): HA 5.602 5.602 5.255 0.347 RESID 100 (F): C 173.902 173.902 176.030 -2.128 RESID 100 (F): CA 55.638 55.638 56.304 -0.666 RESID 100 (F): CB 42.687 42.687 40.770 1.917 RESID 100 (F): H 9.451 9.451 9.324 0.127 RESID 101 (D): N 125.593 125.593 125.633 -0.040 RESID 101 (D): HA 5.063 5.063 4.904 0.159 RESID 101 (D): C 176.641 176.641 175.778 0.863 RESID 101 (D): CA 53.325 53.325 55.614 -2.289 RESID 101 (D): CB 41.970 41.970 41.267 0.703 RESID 101 (D): H 8.813 8.813 8.951 -0.138 RESID 102 (V): N 127.441 127.441 124.755 2.686 RESID 102 (V): HA 5.001 5.001 4.976 0.025 RESID 102 (V): C 172.994 172.994 174.702 -1.708 RESID 102 (V): CA 61.143 61.143 60.989 0.154 RESID 102 (V): CB 35.199 35.199 33.963 1.236 RESID 102 (V): H 9.562 9.562 8.757 0.805 RESID 103 (E): N 127.690 127.690 126.403 1.287 RESID 103 (E): HA 5.294 5.294 5.286 0.008 RESID 103 (E): C 175.255 175.255 175.049 0.206 RESID 103 (E): CA 53.860 53.860 54.007 -0.147 RESID 103 (E): CB 33.796 33.796 33.293 0.503 RESID 103 (E): H 9.073 9.073 8.919 0.154 RESID 104 (L): N 127.496 127.496 125.909 1.587 RESID 104 (L): HA 4.649 4.649 4.199 0.450 RESID 104 (L): C 174.583 174.583 176.003 -1.420 RESID 104 (L): CA 54.245 54.245 55.326 -1.081 RESID 104 (L): CB 41.304 41.304 41.952 -0.647 RESID 104 (L): H 8.392 8.392 8.951 -0.559 RESID 105 (L): N 129.426 129.426 129.054 0.372 RESID 105 (L): HA 4.190 4.190 4.548 -0.358 RESID 105 (L): C 177.789 177.789 176.160 1.629 RESID 105 (L): CA 57.198 57.198 55.748 1.450 RESID 105 (L): CB 42.676 42.676 44.014 -1.337 RESID 105 (L): H 9.122 9.122 8.874 0.248 RESID 106 (R): N 111.747 111.747 113.899 -2.152 RESID 106 (R): HA 4.344 4.344 4.562 -0.218 RESID 106 (R): C 172.331 172.331 173.402 -1.071 RESID 106 (R): CA 55.556 55.556 55.072 0.484 RESID 106 (R): CB 33.157 33.157 32.869 0.288 RESID 106 (R): H 7.540 7.540 7.943 -0.403 RESID 107 (V): N 119.614 119.614 120.407 -0.793 RESID 107 (V): HA 4.839 4.839 4.296 0.543 RESID 107 (V): C 175.030 175.030 174.097 0.933 RESID 107 (V): CA 60.719 60.719 60.061 0.658 RESID 107 (V): CB 34.091 34.091 34.294 -0.203 RESID 107 (V): H 8.075 8.075 8.499 -0.424 N HA C CA CB H RESID 3 (V): -0.400 -0.075 -0.329 -0.597 -0.083 0.251 RESID 4 (Q): 3.376 -0.113 0.423 -0.198 -2.195 -0.336 RESID 5 (V): 1.265 -0.523 0.130 1.089 -0.391 0.119 RESID 6 (V): 0.010 -0.039 0.344 0.826 2.223 0.405 RESID 7 (T): 1.411 -0.197 -0.602 2.199 -0.306 0.330 RESID 8 (L): 2.595 -0.163 0.150 0.489 -0.366 0.453 RESID 9 (A): 1.057 -0.191 -0.541 1.050 1.063 0.256 RESID 10 (A): -0.739 -0.016 1.986 0.008 0.335 -0.120 RESID 11 (G): -0.933 ----- -1.129 -1.276 ----- 0.338 RESID 12 (D): -2.944 -0.404 -0.100 -0.790 -2.016 -0.038 RESID 13 (E): 0.685 -0.355 -0.686 0.106 -0.228 0.112 RESID 14 (A): -1.092 -0.040 0.450 0.612 1.690 0.316 RESID 15 (T): 7.527 -0.407 -1.164 -0.390 -1.427 2.497 RESID 16 (Y): -1.161 0.075 -2.159 -0.931 -0.925 -0.278 RESID 17 (P): ----- -0.057 -0.628 -0.112 -0.768 ----- RESID 18 (K): -0.999 0.168 -1.145 -1.772 0.037 0.025 RESID 19 (A): -5.576 -0.418 1.009 0.246 -0.313 -0.312 RESID 20 (G): -2.596 ----- ----- 0.377 ----- -0.125 RESID 21 (Q): 0.699 -0.140 -1.206 0.747 -1.407 0.102 RESID 22 (V): 1.398 -0.059 0.557 -0.389 1.061 0.262 RESID 23 (A): -0.365 -0.298 -0.358 -0.512 -2.321 -0.465 RESID 24 (V): -2.385 -0.187 1.374 -0.392 -2.062 -0.676 RESID 25 (V): -3.082 0.860 2.194 -1.439 0.047 0.409 RESID 26 (H): -2.040 0.759 2.365 -0.179 2.943 -0.211 RESID 27 (Y): -4.680 0.731 -0.472 0.832 3.916 1.209 RESID 28 (T): -3.155 -0.098 -0.145 1.689 1.007 -0.183 RESID 29 (G): 4.584 ----- -1.317 0.745 ----- 0.980 RESID 30 (T): 1.793 0.480 1.951 -2.267 0.249 1.937 RESID 31 (L): -1.801 0.082 1.774 1.058 -1.056 -0.204 RESID 32 (A): 0.805 -0.010 0.230 0.511 -0.493 0.325 RESID 33 (D): -2.366 -0.138 -0.085 -0.654 -1.234 -0.189 RESID 34 (G): 0.543 ----- 0.042 0.080 ----- 0.440 RESID 35 (K): 0.794 -0.170 0.233 1.064 -0.316 -0.078 RESID 36 (V): 1.088 0.306 1.666 -0.797 0.028 0.217 RESID 37 (F): -2.953 0.309 -0.593 -0.724 -1.373 -0.215 RESID 38 (D): -2.346 0.096 -1.253 -0.765 2.509 -2.020 RESID 39 (S): -1.810 -0.328 0.518 -0.156 -2.056 -0.375 RESID 40 (S): 7.339 -0.124 1.201 0.804 -0.825 -0.543 RESID 41 (R): 3.671 -0.214 1.746 0.870 -0.631 -0.343 RESID 42 (T): -2.469 -0.139 0.379 -0.703 -0.588 -0.515 RESID 43 (R): -1.596 -0.205 1.051 1.616 -0.040 -0.542 RESID 44 (G): -2.710 ----- -0.690 0.674 ----- 0.023 RESID 45 (K): -1.187 0.070 -1.366 0.384 1.903 -0.821 RESID 46 (P): ----- 0.258 -1.625 0.393 0.791 ----- RESID 47 (F): 0.386 0.166 -1.412 -0.562 1.439 0.517 RESID 48 (R): 0.772 -0.006 -0.217 -0.768 1.131 -0.602 RESID 49 (F): -1.073 -0.159 -1.473 -0.459 0.997 -0.324 RESID 50 (T): 1.754 -0.288 -0.400 -0.471 -1.131 0.132 RESID 51 (V): 2.118 -0.265 1.301 0.884 2.027 0.482 RESID 52 (G): 1.526 ----- 0.739 1.559 ----- 1.304 RESID 53 (R): -3.389 0.095 -1.336 -1.255 0.639 -0.292 RESID 54 (G): 3.484 ----- 1.041 1.507 ----- 0.168 RESID 55 (E): 0.535 -0.232 -1.142 0.518 0.950 0.651 RESID 56 (V): -6.293 -0.163 0.380 -2.658 2.350 -0.514 RESID 57 (I): -1.690 -0.512 0.418 1.403 -0.936 -0.560 RESID 58 (R): 2.246 0.191 0.229 1.533 2.070 0.246 RESID 59 (G): -5.541 ----- -0.806 0.648 ----- 0.964 RESID 60 (W): -1.583 -0.099 -1.273 0.143 0.603 -0.402 RESID 61 (D): 1.518 0.221 -0.317 0.497 0.807 -0.939 RESID 62 (E): -6.197 0.075 0.239 -0.384 0.460 0.218 RESID 63 (G): -0.625 ----- -1.835 -0.143 ----- -0.843 RESID 64 (V): -2.139 -0.097 -0.876 1.098 -0.139 0.413 RESID 65 (A): -5.718 0.024 -0.916 -0.370 -0.472 -1.192 RESID 66 (Q): -3.263 -0.167 0.350 0.144 1.123 -0.629 RESID 67 (M): 3.517 -0.062 -2.919 1.265 -0.681 0.100 RESID 68 (S): -7.110 0.386 1.818 -1.323 0.651 -0.137 RESID 69 (V): -2.377 -0.510 -0.250 1.929 1.550 -0.684 RESID 70 (G): 2.375 ----- 0.373 -0.894 ----- 0.398 RESID 71 (Q): 3.633 -0.698 0.135 0.979 -1.670 0.713 RESID 72 (R): -1.267 0.541 1.595 -0.542 -0.294 -0.094 RESID 73 (A): 1.843 0.172 -0.360 -0.323 0.390 0.677 RESID 74 (K): 1.002 0.734 -0.151 -0.703 0.082 0.856 RESID 75 (L): -2.880 0.243 1.496 -0.354 -0.056 0.876 RESID 76 (V): -1.828 -0.314 2.785 2.295 0.212 0.390 RESID 77 (C): -2.327 -0.398 -0.369 1.887 -1.456 0.639 RESID 78 (S): 0.999 -0.073 -1.166 0.999 -0.391 0.152 RESID 79 (P): ----- 0.165 1.946 1.308 -0.399 ----- RESID 80 (D): -1.926 -0.069 0.316 -0.051 -0.858 0.081 RESID 81 (Y): 4.786 -0.182 -0.154 1.475 -0.860 0.785 RESID 82 (A): 3.479 0.099 0.291 0.706 -0.639 0.291 RESID 83 (Y): 6.395 -0.161 0.081 3.724 1.007 1.951 RESID 84 (G): -0.756 ----- 0.227 0.489 ----- 0.407 RESID 85 (S): ----- 0.035 0.406 -0.785 0.303 ----- RESID 86 (R): -3.595 0.103 1.733 0.465 0.651 0.121 RESID 87 (G): -3.009 ----- -2.050 -0.188 ----- -0.289 RESID 88 (H): 3.792 0.074 -0.519 -1.556 -0.169 0.562 RESID 89 (P): ----- -0.379 ----- 0.837 0.583 ----- RESID 90 (G): ----- ----- -0.082 -0.486 ----- ----- RESID 91 (V): 0.787 -0.585 -0.554 1.143 1.311 0.457 RESID 92 (I): -0.232 -0.062 0.597 -1.865 -0.576 0.351 RESID 93 (P): ----- -0.075 ----- 0.859 -0.107 ----- RESID 94 (P): ----- -0.563 0.029 0.631 1.850 ----- RESID 95 (N): -0.841 -0.333 -0.158 0.019 1.006 -0.407 RESID 96 (A): -0.668 -0.323 0.724 1.875 -1.535 0.367 RESID 97 (T): 4.132 0.363 0.568 -1.294 0.140 0.089 RESID 98 (L): 3.833 0.131 -0.271 -0.626 0.199 -0.054 RESID 99 (T): 0.143 0.146 -0.405 0.076 0.404 -0.225 RESID 100 (F): -3.869 0.347 -2.128 -0.666 1.917 0.127 RESID 101 (D): -0.040 0.159 0.863 -2.289 0.703 -0.138 RESID 102 (V): 2.686 0.025 -1.708 0.154 1.236 0.805 RESID 103 (E): 1.287 0.008 0.206 -0.147 0.503 0.154 RESID 104 (L): 1.587 0.450 -1.420 -1.081 -0.647 -0.559 RESID 105 (L): 0.372 -0.358 1.629 1.450 -1.337 0.248 RESID 106 (R): -2.152 -0.218 -1.071 0.484 0.288 -0.403 RESID 107 (V): -0.793 0.543 0.933 0.658 -0.203 -0.424 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 97 Average Difference: 0.236 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 120 Average Difference: 0.012 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 103 Average Difference: 0.001 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 106 Average Difference: -0.161 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 92 Average Difference: -0.124 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 97 Average Difference: -0.097 +/- 0.641 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 171.883 0.646 RESID 2 (G): CA 45.354 45.354 44.861 0.493 RESID 3 (V): N 118.483 118.483 118.831 -0.348 RESID 3 (V): HA 4.960 4.960 4.741 0.219 RESID 3 (V): C 173.461 173.461 173.462 -0.001 RESID 3 (V): CA 59.148 59.148 61.211 -2.063 RESID 3 (V): CB 34.592 34.592 34.266 0.326 RESID 3 (V): H 7.648 7.648 7.391 0.257 RESID 4 (Q): N 127.234 127.234 128.443 -1.209 RESID 4 (Q): HA 4.581 4.581 4.832 -0.251 RESID 4 (Q): C 174.306 174.306 174.137 0.169 RESID 4 (Q): CA 54.225 54.225 53.576 0.649 RESID 4 (Q): CB 31.167 31.167 32.674 -1.507 RESID 4 (Q): H 8.249 8.249 8.939 -0.690 RESID 5 (V): N 125.759 125.759 124.201 1.558 RESID 5 (V): HA 4.567 4.567 5.005 -0.438 RESID 5 (V): C 175.967 175.967 175.655 0.312 RESID 5 (V): CA 61.836 61.836 61.044 0.792 RESID 5 (V): CB 32.677 32.677 33.532 -0.855 RESID 5 (V): H 8.686 8.686 8.492 0.194 RESID 6 (V): N 130.778 130.778 130.200 0.578 RESID 6 (V): HA 4.273 4.273 4.364 -0.091 RESID 6 (V): C 176.002 176.002 175.757 0.245 RESID 6 (V): CA 61.318 61.318 60.499 0.819 RESID 6 (V): CB 33.570 33.570 31.344 2.226 RESID 6 (V): H 9.349 9.349 9.042 0.307 RESID 7 (T): N 125.637 125.637 124.084 1.553 RESID 7 (T): HA 3.890 3.890 4.046 -0.156 RESID 7 (T): C 173.670 173.670 174.096 -0.426 RESID 7 (T): CA 66.707 66.707 64.871 1.836 RESID 7 (T): CB 68.545 68.545 69.031 -0.486 RESID 7 (T): H 8.977 8.977 8.650 0.327 RESID 8 (L): N 128.943 128.943 126.698 2.245 RESID 8 (L): HA 4.442 4.442 4.613 -0.171 RESID 8 (L): C 176.805 176.805 176.482 0.323 RESID 8 (L): CA 55.675 55.675 55.053 0.622 RESID 8 (L): CB 42.962 42.962 43.511 -0.549 RESID 8 (L): H 9.259 9.259 8.711 0.548 RESID 9 (A): N 122.590 122.590 121.707 0.883 RESID 9 (A): HA 4.464 4.464 4.664 -0.200 RESID 9 (A): C 175.507 175.507 175.891 -0.384 RESID 9 (A): CA 52.146 52.146 51.075 1.071 RESID 9 (A): CB 21.689 21.689 20.650 1.039 RESID 9 (A): H 8.184 8.184 8.075 0.109 RESID 10 (A): N 125.304 125.304 126.561 -1.257 RESID 10 (A): HA 4.087 4.087 4.167 -0.080 RESID 10 (A): C 178.701 178.701 176.882 1.819 RESID 10 (A): CA 53.174 53.174 52.738 0.436 RESID 10 (A): CB 19.651 19.651 19.322 0.329 RESID 10 (A): H 8.477 8.477 8.566 -0.089 RESID 11 (G): N 107.868 107.868 109.999 -2.131 RESID 11 (G): C 173.360 173.360 174.691 -1.331 RESID 11 (G): CA 44.119 44.119 45.332 -1.213 RESID 11 (G): H 8.526 8.526 8.208 0.318 RESID 12 (D): N 118.081 118.081 120.729 -2.648 RESID 12 (D): HA 4.164 4.164 4.540 -0.376 RESID 12 (D): C 176.548 176.548 176.854 -0.306 RESID 12 (D): CA 54.410 54.410 54.466 -0.056 RESID 12 (D): CB 39.421 39.421 41.493 -2.072 RESID 12 (D): H 8.060 8.060 7.953 0.107 RESID 13 (E): N 114.503 114.503 113.881 0.622 RESID 13 (E): HA 3.486 3.486 3.845 -0.359 RESID 13 (E): C 174.734 174.734 175.268 -0.534 RESID 13 (E): CA 57.388 57.388 57.396 -0.008 RESID 13 (E): CB 27.352 27.352 27.995 -0.643 RESID 13 (E): H 8.784 8.784 8.690 0.094 RESID 14 (A): N 118.545 118.545 119.220 -0.675 RESID 14 (A): HA 4.618 4.618 4.636 -0.018 RESID 14 (A): C 176.977 176.977 176.592 0.385 RESID 14 (A): CA 53.482 53.482 52.640 0.842 RESID 14 (A): CB 22.408 22.408 20.890 1.518 RESID 14 (A): H 8.340 8.340 8.029 0.311 RESID 15 (T): N 122.747 122.747 117.682 5.065 RESID 15 (T): HA 4.184 4.184 4.580 -0.396 RESID 15 (T): C 172.263 172.263 173.100 -0.837 RESID 15 (T): CA 61.843 61.843 62.408 -0.565 RESID 15 (T): CB 66.952 66.952 68.756 -1.804 RESID 15 (T): H 10.136 10.136 7.755 2.381 RESID 16 (Y): N 125.123 125.123 127.225 -2.102 RESID 16 (Y): HA 5.264 5.264 5.101 0.163 RESID 16 (Y): C 172.231 172.231 173.980 -1.749 RESID 16 (Y): CA 53.957 53.957 54.876 -0.919 RESID 16 (Y): CB 39.263 39.263 39.588 -0.325 RESID 16 (Y): H 8.079 8.079 8.402 -0.323 RESID 17 (P): HA 4.342 4.342 4.412 -0.070 RESID 17 (P): C 175.612 175.612 175.786 -0.174 RESID 17 (P): CA 62.666 62.666 62.884 -0.218 RESID 17 (P): CB 31.510 31.510 32.380 -0.870 RESID 18 (K): N 124.035 124.035 123.018 1.017 RESID 18 (K): HA 4.395 4.395 4.381 0.014 RESID 18 (K): C 175.708 175.708 176.852 -1.144 RESID 18 (K): CA 53.655 53.655 54.938 -1.283 RESID 18 (K): CB 34.005 34.005 34.108 -0.103 RESID 18 (K): H 8.493 8.493 8.367 0.126 RESID 19 (A): N 121.217 121.217 126.668 -5.451 RESID 19 (A): HA 3.825 3.825 4.290 -0.465 RESID 19 (A): C 179.360 179.360 178.650 0.710 RESID 19 (A): CA 53.439 53.439 53.215 0.223 RESID 19 (A): CB 17.655 17.655 18.221 -0.566 RESID 19 (A): H 8.181 8.181 8.608 -0.427 RESID 20 (G): N 110.511 110.511 113.138 -2.627 RESID 20 (G): CA 45.132 45.132 44.792 0.340 RESID 20 (G): H 8.970 8.970 8.972 -0.002 RESID 21 (Q): N 119.934 119.934 119.476 0.458 RESID 21 (Q): HA 4.502 4.502 4.479 0.023 RESID 21 (Q): C 173.665 173.665 174.219 -0.554 RESID 21 (Q): CA 55.680 55.680 55.562 0.118 RESID 21 (Q): CB 30.357 30.357 31.475 -1.118 RESID 21 (Q): H 8.179 8.179 8.014 0.165 RESID 22 (V): N 121.184 121.184 120.257 0.927 RESID 22 (V): HA 4.321 4.321 4.303 0.018 RESID 22 (V): C 175.231 175.231 173.518 1.713 RESID 22 (V): CA 61.564 61.564 60.679 0.885 RESID 22 (V): CB 32.961 32.961 33.656 -0.695 RESID 22 (V): H 8.505 8.505 8.140 0.365 RESID 23 (A): N 128.534 128.534 130.741 -2.207 RESID 23 (A): HA 4.407 4.407 4.719 -0.312 RESID 23 (A): C 174.523 174.523 174.849 -0.326 RESID 23 (A): CA 50.295 50.295 50.189 0.106 RESID 23 (A): CB 20.451 20.451 22.539 -2.088 RESID 23 (A): H 8.429 8.429 8.883 -0.454 RESID 24 (V): N 120.915 120.915 123.385 -2.470 RESID 24 (V): HA 4.630 4.630 4.766 -0.136 RESID 24 (V): C 176.193 176.193 175.088 1.105 RESID 24 (V): CA 61.229 61.229 60.725 0.504 RESID 24 (V): CB 31.649 31.649 33.059 -1.411 RESID 24 (V): H 7.749 7.749 8.576 -0.827 RESID 25 (V): N 117.581 117.581 119.091 -1.510 RESID 25 (V): HA 5.753 5.753 4.971 0.782 RESID 25 (V): C 175.625 175.625 173.723 1.902 RESID 25 (V): CA 58.022 58.022 58.743 -0.721 RESID 25 (V): CB 35.799 35.799 36.081 -0.283 RESID 25 (V): H 9.470 9.470 8.890 0.580 RESID 26 (H): N 119.004 119.004 120.219 -1.215 RESID 26 (H): HA 5.708 5.708 5.074 0.634 RESID 26 (H): C 176.486 176.486 174.826 1.660 RESID 26 (H): CA 54.616 54.616 54.201 0.415 RESID 26 (H): CB 35.532 35.532 32.024 3.508 RESID 26 (H): H 8.478 8.478 8.395 0.083 RESID 27 (Y): N 117.362 117.362 122.581 -5.219 RESID 27 (Y): HA 6.388 6.388 5.688 0.700 RESID 27 (Y): C 173.969 173.969 174.696 -0.727 RESID 27 (Y): CA 56.104 56.104 55.447 0.657 RESID 27 (Y): CB 44.070 44.070 39.900 4.170 RESID 27 (Y): H 9.754 9.754 7.913 1.841 RESID 28 (T): N 116.185 116.185 119.981 -3.796 RESID 28 (T): HA 4.556 4.556 4.741 -0.185 RESID 28 (T): C 173.615 173.615 174.126 -0.511 RESID 28 (T): CA 63.145 63.145 61.508 1.637 RESID 28 (T): CB 72.780 72.780 71.921 0.859 RESID 28 (T): H 8.456 8.456 8.812 -0.356 RESID 29 (G): N 117.568 117.568 112.588 4.980 RESID 29 (G): C 171.481 171.481 173.251 -1.770 RESID 29 (G): CA 45.730 45.730 45.140 0.590 RESID 29 (G): H 9.447 9.447 8.861 0.586 RESID 30 (T): N 117.374 117.374 116.345 1.029 RESID 30 (T): HA 5.376 5.376 4.961 0.415 RESID 30 (T): C 175.178 175.178 173.064 2.114 RESID 30 (T): CA 59.426 59.426 61.753 -2.327 RESID 30 (T): CB 72.212 72.212 71.725 0.487 RESID 30 (T): H 9.227 9.227 7.498 1.729 RESID 31 (L): N 120.688 120.688 122.820 -2.132 RESID 31 (L): HA 4.649 4.649 4.523 0.126 RESID 31 (L): C 179.920 179.920 178.180 1.740 RESID 31 (L): CA 53.810 53.810 52.743 1.067 RESID 31 (L): CB 42.899 42.899 43.967 -1.068 RESID 31 (L): H 8.514 8.514 8.823 -0.309 RESID 32 (A): N 124.750 124.750 124.466 0.284 RESID 32 (A): HA 4.070 4.070 4.045 0.025 RESID 32 (A): C 178.198 178.198 177.923 0.275 RESID 32 (A): CA 55.131 55.131 54.670 0.461 RESID 32 (A): CB 18.443 18.443 18.847 -0.404 RESID 32 (A): H 9.561 9.561 8.904 0.657 RESID 33 (D): N 114.354 114.354 117.078 -2.724 RESID 33 (D): HA 4.406 4.406 4.601 -0.195 RESID 33 (D): C 177.251 177.251 177.275 -0.024 RESID 33 (D): CA 53.385 53.385 54.232 -0.847 RESID 33 (D): CB 40.030 40.030 40.574 -0.544 RESID 33 (D): H 7.722 7.722 7.928 -0.206 RESID 34 (G): N 108.394 108.394 107.650 0.744 RESID 34 (G): C 174.171 174.171 174.575 -0.404 RESID 34 (G): CA 44.757 44.757 44.702 0.055 RESID 34 (G): H 8.201 8.201 7.630 0.571 RESID 35 (K): N 122.230 122.230 122.120 0.110 RESID 35 (K): HA 4.052 4.052 4.276 -0.224 RESID 35 (K): C 176.470 176.470 176.444 0.026 RESID 35 (K): CA 57.317 57.317 56.613 0.704 RESID 35 (K): CB 32.867 32.867 32.859 0.008 RESID 35 (K): H 7.893 7.893 8.142 -0.249 RESID 36 (V): N 126.791 126.791 124.055 2.736 RESID 36 (V): HA 4.348 4.348 4.083 0.265 RESID 36 (V): C 177.051 177.051 175.406 1.645 RESID 36 (V): CA 62.220 62.220 62.104 0.116 RESID 36 (V): CB 32.428 32.428 32.793 -0.365 RESID 36 (V): H 8.554 8.554 8.317 0.237 RESID 37 (F): N 123.931 123.931 125.110 -1.179 RESID 37 (F): HA 5.012 5.012 4.760 0.252 RESID 37 (F): C 174.494 174.494 175.159 -0.665 RESID 37 (F): CA 56.066 56.066 56.714 -0.648 RESID 37 (F): CB 40.607 40.607 41.556 -0.949 RESID 37 (F): H 8.161 8.161 8.400 -0.239 RESID 38 (D): N 118.725 118.725 122.409 -3.684 RESID 38 (D): HA 4.724 4.724 4.636 0.088 RESID 38 (D): C 174.312 174.312 175.771 -1.459 RESID 38 (D): CA 54.803 54.803 55.580 -0.777 RESID 38 (D): CB 44.024 44.024 41.669 2.356 RESID 38 (D): H 6.619 6.619 8.696 -2.077 RESID 39 (S): N 118.390 118.390 117.703 0.687 RESID 39 (S): HA 4.612 4.612 4.876 -0.264 RESID 39 (S): C 174.710 174.710 174.663 0.047 RESID 39 (S): CA 56.661 56.661 57.024 -0.363 RESID 39 (S): CB 64.577 64.577 65.665 -1.088 RESID 39 (S): H 8.027 8.027 8.295 -0.268 RESID 40 (S): N 123.658 123.658 120.500 3.158 RESID 40 (S): HA 4.190 4.190 4.316 -0.126 RESID 40 (S): C 176.725 176.725 175.790 0.935 RESID 40 (S): CA 60.977 60.977 60.593 0.384 RESID 40 (S): CB 61.868 61.868 63.173 -1.305 RESID 40 (S): H 8.106 8.106 8.592 -0.486 RESID 41 (R): N 123.343 123.343 120.034 3.309 RESID 41 (R): HA 3.540 3.540 3.431 0.109 RESID 41 (R): C 179.389 179.389 178.428 0.961 RESID 41 (R): CA 59.159 59.159 58.366 0.793 RESID 41 (R): CB 29.044 29.044 28.358 0.686 RESID 41 (R): H 7.698 7.698 7.248 0.450 RESID 42 (T): N 111.923 111.923 113.189 -1.266 RESID 42 (T): HA 3.912 3.912 4.088 -0.176 RESID 42 (T): C 175.726 175.726 175.334 0.392 RESID 42 (T): CA 64.426 64.426 64.310 0.116 RESID 42 (T): CB 68.193 68.193 68.437 -0.244 RESID 42 (T): H 7.216 7.216 7.954 -0.738 RESID 43 (R): N 118.233 118.233 120.417 -2.184 RESID 43 (R): HA 4.323 4.323 4.401 -0.078 RESID 43 (R): C 177.438 177.438 176.191 1.247 RESID 43 (R): CA 57.424 57.424 55.307 2.117 RESID 43 (R): CB 31.451 31.451 30.623 0.828 RESID 43 (R): H 7.059 7.059 7.378 -0.319 RESID 44 (G): N 106.057 106.057 108.601 -2.544 RESID 44 (G): C 173.575 173.575 174.143 -0.568 RESID 44 (G): CA 45.915 45.915 45.953 -0.038 RESID 44 (G): H 7.674 7.674 7.894 -0.220 RESID 45 (K): N 118.236 118.236 119.533 -1.297 RESID 45 (K): HA 4.926 4.926 4.684 0.242 RESID 45 (K): C 172.669 172.669 173.932 -1.263 RESID 45 (K): CA 53.059 53.059 53.618 -0.559 RESID 45 (K): CB 34.860 34.860 35.333 -0.473 RESID 45 (K): H 7.296 7.296 7.600 -0.304 RESID 46 (P): HA 3.915 3.915 4.531 -0.616 RESID 46 (P): C 174.215 174.215 176.215 -2.000 RESID 46 (P): CA 62.586 62.586 62.535 0.051 RESID 46 (P): CB 32.569 32.569 32.280 0.289 RESID 47 (F): N 123.712 123.712 123.465 0.247 RESID 47 (F): HA 4.851 4.851 4.734 0.117 RESID 47 (F): C 172.892 172.892 173.987 -1.095 RESID 47 (F): CA 56.991 56.991 56.935 0.056 RESID 47 (F): CB 43.021 43.021 41.105 1.916 RESID 47 (F): H 9.201 9.201 8.671 0.530 RESID 48 (R): N 125.619 125.619 126.170 -0.551 RESID 48 (R): HA 5.456 5.456 5.404 0.052 RESID 48 (R): C 174.532 174.532 174.734 -0.202 RESID 48 (R): CA 53.663 53.663 54.283 -0.620 RESID 48 (R): CB 33.693 33.693 32.034 1.659 RESID 48 (R): H 7.440 7.440 8.130 -0.690 RESID 49 (F): N 117.234 117.234 118.005 -0.771 RESID 49 (F): HA 4.659 4.659 4.741 -0.082 RESID 49 (F): C 171.727 171.727 173.449 -1.722 RESID 49 (F): CA 55.946 55.946 56.347 -0.401 RESID 49 (F): CB 41.513 41.513 40.670 0.843 RESID 49 (F): H 8.304 8.304 8.608 -0.304 RESID 50 (T): N 119.365 119.365 118.017 1.348 RESID 50 (T): HA 4.334 4.334 4.698 -0.364 RESID 50 (T): C 174.289 174.289 175.249 -0.960 RESID 50 (T): CA 62.216 62.216 63.453 -1.237 RESID 50 (T): CB 67.757 67.757 68.855 -1.098 RESID 50 (T): H 8.734 8.734 8.544 0.190 RESID 51 (V): N 130.756 130.756 128.131 2.625 RESID 51 (V): HA 3.708 3.708 3.910 -0.202 RESID 51 (V): C 177.542 177.542 175.659 1.883 RESID 51 (V): CA 64.419 64.419 64.442 -0.023 RESID 51 (V): CB 31.663 31.663 30.136 1.527 RESID 51 (V): H 8.907 8.907 8.467 0.440 RESID 52 (G): N 116.129 116.129 114.595 1.534 RESID 52 (G): C 175.147 175.147 174.624 0.523 RESID 52 (G): CA 46.250 46.250 44.731 1.518 RESID 52 (G): H 9.582 9.582 8.270 1.312 RESID 53 (R): N 117.920 117.920 122.160 -4.240 RESID 53 (R): HA 4.619 4.619 4.584 0.035 RESID 53 (R): C 176.286 176.286 177.582 -1.296 RESID 53 (R): CA 54.222 54.222 55.344 -1.122 RESID 53 (R): CB 31.656 31.656 31.075 0.581 RESID 53 (R): H 7.971 7.971 8.281 -0.310 RESID 54 (G): N 112.121 112.121 108.626 3.495 RESID 54 (G): C 175.719 175.719 174.671 1.048 RESID 54 (G): CA 46.711 46.711 45.246 1.465 RESID 54 (G): H 8.908 8.908 8.740 0.168 RESID 55 (E): N 119.450 119.450 118.842 0.608 RESID 55 (E): HA 4.110 4.110 4.381 -0.271 RESID 55 (E): C 175.466 175.466 176.539 -1.073 RESID 55 (E): CA 57.513 57.513 57.027 0.486 RESID 55 (E): CB 30.838 30.838 29.864 0.974 RESID 55 (E): H 9.254 9.254 8.443 0.811 RESID 56 (V): N 108.923 108.923 116.065 -7.142 RESID 56 (V): HA 4.179 4.179 4.460 -0.281 RESID 56 (V): C 175.156 175.156 175.189 -0.033 RESID 56 (V): CA 57.578 57.578 59.842 -2.264 RESID 56 (V): CB 35.813 35.813 33.054 2.759 RESID 56 (V): H 6.826 6.826 7.386 -0.560 RESID 57 (I): N 111.592 111.592 113.708 -2.116 RESID 57 (I): HA 3.800 3.800 4.270 -0.470 RESID 57 (I): C 177.148 177.148 176.817 0.331 RESID 57 (I): CA 61.852 61.852 59.902 1.950 RESID 57 (I): CB 38.236 38.236 39.122 -0.886 RESID 57 (I): H 7.224 7.224 7.898 -0.674 RESID 58 (R): N 124.810 124.810 122.950 1.860 RESID 58 (R): HA 4.074 4.074 3.845 0.229 RESID 58 (R): C 178.934 178.934 178.460 0.474 RESID 58 (R): CA 59.827 59.827 59.525 0.302 RESID 58 (R): CB 30.907 30.907 29.549 1.358 RESID 58 (R): H 8.722 8.722 8.634 0.088 RESID 59 (G): N 101.886 101.886 107.341 -5.455 RESID 59 (G): C 175.368 175.368 176.085 -0.717 RESID 59 (G): CA 47.926 47.926 47.215 0.711 RESID 59 (G): H 9.330 9.330 8.333 0.997 RESID 60 (W): N 119.582 119.582 121.344 -1.762 RESID 60 (W): HA 4.329 4.329 4.436 -0.107 RESID 60 (W): C 177.247 177.247 178.560 -1.313 RESID 60 (W): CA 59.463 59.463 59.105 0.358 RESID 60 (W): CB 29.228 29.228 28.611 0.617 RESID 60 (W): H 7.419 7.419 7.777 -0.358 RESID 61 (D): N 121.099 121.099 119.676 1.423 RESID 61 (D): HA 4.727 4.727 4.513 0.214 RESID 61 (D): C 178.796 178.796 179.005 -0.209 RESID 61 (D): CA 58.373 58.373 58.047 0.327 RESID 61 (D): CB 41.372 41.372 40.682 0.690 RESID 61 (D): H 7.361 7.361 8.306 -0.945 RESID 62 (E): N 113.092 113.092 119.132 -6.040 RESID 62 (E): HA 4.181 4.181 4.110 0.071 RESID 62 (E): C 179.414 179.414 179.193 0.221 RESID 62 (E): CA 58.466 58.466 58.772 -0.306 RESID 62 (E): CB 30.332 30.332 29.765 0.567 RESID 62 (E): H 8.347 8.347 8.208 0.139 RESID 63 (G): N 108.077 108.077 108.631 -0.554 RESID 63 (G): C 175.101 175.101 176.785 -1.684 RESID 63 (G): CA 47.121 47.121 47.121 0.000 RESID 63 (G): H 7.896 7.896 8.674 -0.778 RESID 64 (V): N 120.637 120.637 122.718 -2.081 RESID 64 (V): HA 3.760 3.760 3.710 0.050 RESID 64 (V): C 177.196 177.196 178.010 -0.814 RESID 64 (V): CA 65.704 65.704 65.139 0.565 RESID 64 (V): CB 31.000 31.000 31.740 -0.740 RESID 64 (V): H 8.816 8.816 8.511 0.305 RESID 65 (A): N 116.848 116.848 122.735 -5.887 RESID 65 (A): HA 4.177 4.177 4.120 0.057 RESID 65 (A): C 177.710 177.710 178.740 -1.030 RESID 65 (A): CA 54.165 54.165 54.545 -0.380 RESID 65 (A): CB 18.466 18.466 18.871 -0.405 RESID 65 (A): H 6.552 6.552 7.794 -1.242 RESID 66 (Q): N 112.649 112.649 115.814 -3.165 RESID 66 (Q): HA 4.334 4.334 4.482 -0.148 RESID 66 (Q): C 175.697 175.697 175.471 0.226 RESID 66 (Q): CA 55.488 55.488 55.415 0.073 RESID 66 (Q): CB 30.108 30.108 29.003 1.105 RESID 66 (Q): H 7.134 7.134 7.800 -0.666 RESID 67 (M): N 122.493 122.493 118.842 3.651 RESID 67 (M): HA 4.816 4.816 4.851 -0.035 RESID 67 (M): C 171.954 171.954 174.924 -2.970 RESID 67 (M): CA 55.001 55.001 54.005 0.996 RESID 67 (M): CB 35.886 35.886 36.334 -0.448 RESID 67 (M): H 7.851 7.851 7.739 0.112 RESID 68 (S): N 107.708 107.708 114.257 -6.549 RESID 68 (S): HA 4.885 4.885 4.507 0.378 RESID 68 (S): C 176.173 176.173 174.161 2.012 RESID 68 (S): CA 54.627 54.627 56.098 -1.471 RESID 68 (S): CB 65.918 65.918 65.356 0.562 RESID 68 (S): H 8.108 8.108 8.249 -0.141 RESID 69 (V): N 120.074 120.074 122.511 -2.437 RESID 69 (V): HA 3.067 3.067 3.608 -0.541 RESID 69 (V): C 176.552 176.552 176.983 -0.431 RESID 69 (V): CA 67.002 67.002 64.701 2.300 RESID 69 (V): CB 31.681 31.681 30.640 1.041 RESID 69 (V): H 7.515 7.515 8.166 -0.651 RESID 70 (G): N 116.701 116.701 113.849 2.852 RESID 70 (G): C 173.809 173.809 173.378 0.431 RESID 70 (G): CA 44.335 44.335 45.279 -0.944 RESID 70 (G): H 8.870 8.870 8.375 0.495 RESID 71 (Q): N 123.501 123.501 119.926 3.575 RESID 71 (Q): HA 4.121 4.121 4.799 -0.678 RESID 71 (Q): C 174.178 174.178 174.012 0.166 RESID 71 (Q): CA 55.600 55.600 54.645 0.955 RESID 71 (Q): CB 30.488 30.488 32.165 -1.677 RESID 71 (Q): H 8.669 8.669 7.915 0.754 RESID 72 (R): N 124.017 124.017 125.841 -1.824 RESID 72 (R): HA 5.578 5.578 5.555 0.023 RESID 72 (R): C 175.528 175.528 174.065 1.463 RESID 72 (R): CA 53.827 53.827 54.290 -0.463 RESID 72 (R): CB 33.646 33.646 33.968 -0.322 RESID 72 (R): H 8.636 8.636 8.748 -0.112 RESID 73 (A): N 130.252 130.252 128.044 2.208 RESID 73 (A): HA 5.175 5.175 5.031 0.144 RESID 73 (A): C 174.432 174.432 174.783 -0.351 RESID 73 (A): CA 50.938 50.938 51.190 -0.252 RESID 73 (A): CB 23.525 23.525 23.387 0.138 RESID 73 (A): H 9.802 9.802 9.196 0.606 RESID 74 (K): N 119.717 119.717 119.637 0.080 RESID 74 (K): HA 5.356 5.356 4.528 0.828 RESID 74 (K): C 175.189 175.189 174.966 0.223 RESID 74 (K): CA 54.725 54.725 55.888 -1.163 RESID 74 (K): CB 33.942 33.942 34.151 -0.209 RESID 74 (K): H 9.201 9.201 8.290 0.911 RESID 75 (L): N 125.450 125.450 128.744 -3.294 RESID 75 (L): HA 5.272 5.272 4.979 0.293 RESID 75 (L): C 176.418 176.418 175.130 1.288 RESID 75 (L): CA 53.268 53.268 53.892 -0.624 RESID 75 (L): CB 43.546 43.546 43.668 -0.122 RESID 75 (L): H 9.574 9.574 8.697 0.877 RESID 76 (V): N 126.441 126.441 127.851 -1.410 RESID 76 (V): HA 4.704 4.704 5.095 -0.391 RESID 76 (V): C 177.045 177.045 174.743 2.302 RESID 76 (V): CA 62.353 62.353 60.332 2.021 RESID 76 (V): CB 32.334 32.334 31.814 0.520 RESID 76 (V): H 9.124 9.124 8.941 0.183 RESID 77 (C): N 126.617 126.617 126.404 0.213 RESID 77 (C): HA 4.996 4.996 5.548 -0.552 RESID 77 (C): C 173.221 173.221 173.259 -0.038 RESID 77 (C): CA 57.753 57.753 55.410 2.343 RESID 77 (C): CB 29.787 29.787 31.845 -2.058 RESID 77 (C): H 9.649 9.649 8.970 0.679 RESID 78 (S): N 120.981 120.981 116.244 4.737 RESID 78 (S): HA 4.658 4.658 4.768 -0.110 RESID 78 (S): C 172.804 172.804 174.414 -1.610 RESID 78 (S): CA 58.055 58.055 56.093 1.962 RESID 78 (S): CB 62.088 62.088 63.671 -1.583 RESID 78 (S): H 8.649 8.649 8.306 0.343 RESID 79 (P): HA 4.387 4.387 4.347 0.040 RESID 79 (P): C 179.963 179.963 177.768 2.195 RESID 79 (P): CA 66.459 66.459 65.050 1.409 RESID 79 (P): CB 31.261 31.261 31.668 -0.407 RESID 80 (D): N 115.842 115.842 118.080 -2.238 RESID 80 (D): HA 4.361 4.361 4.460 -0.099 RESID 80 (D): C 176.421 176.421 176.248 0.173 RESID 80 (D): CA 56.142 56.142 56.369 -0.227 RESID 80 (D): CB 39.358 39.358 40.057 -0.699 RESID 80 (D): H 8.806 8.806 8.716 0.090 RESID 81 (Y): N 122.100 122.100 116.786 5.314 RESID 81 (Y): HA 4.338 4.338 4.534 -0.196 RESID 81 (Y): C 173.349 173.349 173.484 -0.135 RESID 81 (Y): CA 57.877 57.877 56.439 1.438 RESID 81 (Y): CB 38.114 38.114 38.846 -0.732 RESID 81 (Y): H 8.176 8.176 7.446 0.730 RESID 82 (A): N 125.509 125.509 120.991 4.518 RESID 82 (A): HA 4.376 4.376 4.298 0.078 RESID 82 (A): C 175.937 175.937 175.827 0.110 RESID 82 (A): CA 52.187 52.187 51.079 1.108 RESID 82 (A): CB 18.889 18.889 20.180 -1.290 RESID 82 (A): H 7.762 7.762 7.449 0.313 RESID 83 (Y): N 122.420 122.420 117.068 5.352 RESID 83 (Y): HA 4.533 4.533 4.540 -0.007 RESID 83 (Y): C 176.565 176.565 176.065 0.500 RESID 83 (Y): CA 59.098 59.098 55.372 3.726 RESID 83 (Y): CB 38.043 38.043 36.553 1.490 RESID 83 (Y): H 9.456 9.456 7.675 1.781 RESID 84 (G): N 108.224 108.224 108.990 -0.766 RESID 84 (G): C 175.473 175.473 175.780 -0.307 RESID 84 (G): CA 46.650 46.650 46.183 0.467 RESID 84 (G): H 8.547 8.547 8.218 0.329 RESID 85 (S): HA 4.160 4.160 4.203 -0.043 RESID 85 (S): C 176.922 176.922 176.480 0.442 RESID 85 (S): CA 60.148 60.148 61.341 -1.193 RESID 85 (S): CB 62.896 62.896 63.038 -0.141 RESID 86 (R): N 120.244 120.244 122.124 -1.880 RESID 86 (R): HA 4.182 4.182 4.132 0.050 RESID 86 (R): C 179.197 179.197 177.618 1.579 RESID 86 (R): CA 57.775 57.775 56.955 0.820 RESID 86 (R): CB 31.076 31.076 30.296 0.780 RESID 86 (R): H 8.271 8.271 8.258 0.013 RESID 87 (G): N 103.692 103.692 107.483 -3.791 RESID 87 (G): C 171.392 171.392 173.650 -2.258 RESID 87 (G): CA 44.843 44.843 45.039 -0.196 RESID 87 (G): H 7.310 7.310 7.550 -0.240 RESID 88 (H): N 121.475 121.475 117.817 3.658 RESID 88 (H): HA 5.031 5.031 4.963 0.068 RESID 88 (H): C 172.580 172.580 173.066 -0.486 RESID 88 (H): CA 52.993 52.993 54.655 -1.662 RESID 88 (H): CB 32.780 32.780 32.983 -0.203 RESID 88 (H): H 8.710 8.710 8.170 0.540 RESID 89 (P): HA 4.089 4.089 4.474 -0.386 RESID 89 (P): CA 65.056 65.056 64.215 0.841 RESID 89 (P): CB 31.815 31.815 31.254 0.561 RESID 90 (G): C 174.040 174.040 174.223 -0.183 RESID 90 (G): CA 45.182 45.182 45.726 -0.544 RESID 91 (V): N 119.243 119.243 118.654 0.589 RESID 91 (V): HA 4.118 4.118 4.710 -0.592 RESID 91 (V): C 174.478 174.478 174.954 -0.476 RESID 91 (V): CA 64.294 64.294 62.029 2.265 RESID 91 (V): CB 35.916 35.916 34.607 1.309 RESID 91 (V): H 8.206 8.206 7.745 0.461 RESID 92 (I): N 119.119 119.119 118.625 0.494 RESID 92 (I): HA 4.466 4.466 4.535 -0.069 RESID 92 (I): C 174.440 174.440 173.651 0.789 RESID 92 (I): CA 56.215 56.215 57.928 -1.713 RESID 92 (I): CB 40.820 40.820 41.098 -0.278 RESID 92 (I): H 8.366 8.366 7.840 0.526 RESID 93 (P): HA 4.676 4.676 4.752 -0.076 RESID 93 (P): CA 62.002 62.002 61.144 0.858 RESID 93 (P): CB 31.192 31.192 31.294 -0.102 RESID 94 (P): HA 3.691 3.691 4.260 -0.569 RESID 94 (P): C 176.019 176.019 175.996 0.023 RESID 94 (P): CA 63.639 63.639 63.019 0.620 RESID 94 (P): CB 33.189 33.189 31.285 1.903 RESID 95 (N): N 116.901 116.901 117.806 -0.905 RESID 95 (N): HA 3.885 3.885 4.240 -0.355 RESID 95 (N): C 173.385 173.385 173.552 -0.167 RESID 95 (N): CA 54.406 54.406 54.398 0.008 RESID 95 (N): CB 37.300 37.300 36.279 1.022 RESID 95 (N): H 8.160 8.160 8.638 -0.478 RESID 96 (A): N 121.349 121.349 122.174 -0.825 RESID 96 (A): HA 4.340 4.340 4.648 -0.308 RESID 96 (A): C 177.043 177.043 176.325 0.718 RESID 96 (A): CA 52.634 52.634 50.816 1.818 RESID 96 (A): CB 20.669 20.669 22.166 -1.497 RESID 96 (A): H 7.767 7.767 7.422 0.345 RESID 97 (T): N 121.606 121.606 117.729 3.877 RESID 97 (T): HA 4.594 4.594 4.211 0.383 RESID 97 (T): C 175.012 175.012 174.310 0.702 RESID 97 (T): CA 63.269 63.269 64.378 -1.109 RESID 97 (T): CB 69.280 69.280 68.955 0.325 RESID 97 (T): H 8.451 8.451 8.391 0.060 RESID 98 (L): N 128.165 128.165 127.205 0.960 RESID 98 (L): HA 4.839 4.839 4.542 0.297 RESID 98 (L): C 175.060 175.060 175.113 -0.053 RESID 98 (L): CA 53.303 53.303 54.334 -1.031 RESID 98 (L): CB 45.999 45.999 46.061 -0.062 RESID 98 (L): H 8.568 8.568 8.534 0.034 RESID 99 (T): N 117.629 117.629 118.534 -0.905 RESID 99 (T): HA 5.217 5.217 4.900 0.317 RESID 99 (T): C 173.189 173.189 173.480 -0.291 RESID 99 (T): CA 61.960 61.960 61.551 0.409 RESID 99 (T): CB 69.970 69.970 69.229 0.741 RESID 99 (T): H 8.275 8.275 8.202 0.073 RESID 100 (F): N 123.058 123.058 127.211 -4.153 RESID 100 (F): HA 5.602 5.602 5.074 0.528 RESID 100 (F): C 173.902 173.902 176.059 -2.157 RESID 100 (F): CA 55.638 55.638 57.019 -1.381 RESID 100 (F): CB 42.687 42.687 40.975 1.712 RESID 100 (F): H 9.451 9.451 9.225 0.226 RESID 101 (D): N 125.593 125.593 126.418 -0.825 RESID 101 (D): HA 5.063 5.063 5.072 -0.009 RESID 101 (D): C 176.641 176.641 176.391 0.250 RESID 101 (D): CA 53.325 53.325 55.218 -1.893 RESID 101 (D): CB 41.970 41.970 41.199 0.771 RESID 101 (D): H 8.813 8.813 8.969 -0.156 RESID 102 (V): N 127.441 127.441 119.040 8.401 RESID 102 (V): HA 5.001 5.001 5.210 -0.209 RESID 102 (V): C 172.994 172.994 174.783 -1.789 RESID 102 (V): CA 61.143 61.143 59.475 1.668 RESID 102 (V): CB 35.199 35.199 33.970 1.229 RESID 102 (V): H 9.562 9.562 8.987 0.575 RESID 103 (E): N 127.690 127.690 126.585 1.105 RESID 103 (E): HA 5.294 5.294 5.076 0.218 RESID 103 (E): C 175.255 175.255 175.443 -0.188 RESID 103 (E): CA 53.860 53.860 53.962 -0.102 RESID 103 (E): CB 33.796 33.796 31.784 2.012 RESID 103 (E): H 9.073 9.073 8.630 0.443 RESID 104 (L): N 127.496 127.496 128.588 -1.092 RESID 104 (L): HA 4.649 4.649 4.177 0.472 RESID 104 (L): C 174.583 174.583 175.886 -1.303 RESID 104 (L): CA 54.245 54.245 55.533 -1.288 RESID 104 (L): CB 41.304 41.304 41.742 -0.438 RESID 104 (L): H 8.392 8.392 8.877 -0.485 RESID 105 (L): N 129.426 129.426 128.629 0.797 RESID 105 (L): HA 4.190 4.190 4.446 -0.256 RESID 105 (L): C 177.789 177.789 176.250 1.539 RESID 105 (L): CA 57.198 57.198 55.279 1.919 RESID 105 (L): CB 42.676 42.676 43.674 -0.998 RESID 105 (L): H 9.122 9.122 9.005 0.117 RESID 106 (R): N 111.747 111.747 113.707 -1.960 RESID 106 (R): HA 4.344 4.344 4.481 -0.137 RESID 106 (R): C 172.331 172.331 173.303 -0.972 RESID 106 (R): CA 55.556 55.556 55.517 0.039 RESID 106 (R): CB 33.157 33.157 32.540 0.617 RESID 106 (R): H 7.540 7.540 7.753 -0.213 RESID 107 (V): N 119.614 119.614 120.342 -0.728 RESID 107 (V): HA 4.839 4.839 4.640 0.199 RESID 107 (V): C 175.030 175.030 174.083 0.947 RESID 107 (V): CA 60.719 60.719 60.530 0.189 RESID 107 (V): CB 34.091 34.091 35.269 -1.178 RESID 107 (V): H 8.075 8.075 8.433 -0.358 N HA C CA CB H RESID 3 (V): -0.348 0.219 -0.001 -2.063 0.326 0.257 RESID 4 (Q): -1.209 -0.251 0.169 0.649 -1.507 -0.690 RESID 5 (V): 1.558 -0.438 0.312 0.792 -0.855 0.194 RESID 6 (V): 0.578 -0.091 0.245 0.819 2.226 0.307 RESID 7 (T): 1.553 -0.156 -0.426 1.836 -0.486 0.327 RESID 8 (L): 2.245 -0.171 0.323 0.622 -0.549 0.548 RESID 9 (A): 0.883 -0.200 -0.384 1.071 1.039 0.109 RESID 10 (A): -1.257 -0.080 1.819 0.436 0.329 -0.089 RESID 11 (G): -2.131 ----- -1.331 -1.213 ----- 0.318 RESID 12 (D): -2.648 -0.376 -0.306 -0.056 -2.072 0.107 RESID 13 (E): 0.622 -0.359 -0.534 -0.008 -0.643 0.094 RESID 14 (A): -0.675 -0.018 0.385 0.842 1.518 0.311 RESID 15 (T): 5.065 -0.396 -0.837 -0.565 -1.804 2.381 RESID 16 (Y): -2.102 0.163 -1.749 -0.919 -0.325 -0.323 RESID 17 (P): ----- -0.070 -0.174 -0.218 -0.870 ----- RESID 18 (K): 1.017 0.014 -1.144 -1.283 -0.103 0.126 RESID 19 (A): -5.451 -0.465 0.710 0.223 -0.566 -0.427 RESID 20 (G): -2.627 ----- ----- 0.340 ----- -0.002 RESID 21 (Q): 0.458 0.023 -0.554 0.118 -1.118 0.165 RESID 22 (V): 0.927 0.018 1.713 0.885 -0.695 0.365 RESID 23 (A): -2.207 -0.312 -0.326 0.106 -2.088 -0.454 RESID 24 (V): -2.470 -0.136 1.105 0.504 -1.411 -0.827 RESID 25 (V): -1.510 0.782 1.902 -0.721 -0.283 0.580 RESID 26 (H): -1.215 0.634 1.660 0.415 3.508 0.083 RESID 27 (Y): -5.219 0.700 -0.727 0.657 4.170 1.841 RESID 28 (T): -3.796 -0.185 -0.511 1.637 0.859 -0.356 RESID 29 (G): 4.980 ----- -1.770 0.590 ----- 0.586 RESID 30 (T): 1.029 0.415 2.114 -2.327 0.487 1.729 RESID 31 (L): -2.132 0.126 1.740 1.067 -1.068 -0.309 RESID 32 (A): 0.284 0.025 0.275 0.461 -0.404 0.657 RESID 33 (D): -2.724 -0.195 -0.024 -0.847 -0.544 -0.206 RESID 34 (G): 0.744 ----- -0.404 0.055 ----- 0.571 RESID 35 (K): 0.110 -0.224 0.026 0.704 0.008 -0.249 RESID 36 (V): 2.736 0.265 1.645 0.116 -0.365 0.237 RESID 37 (F): -1.179 0.252 -0.665 -0.648 -0.949 -0.239 RESID 38 (D): -3.684 0.088 -1.459 -0.777 2.356 -2.077 RESID 39 (S): 0.687 -0.264 0.047 -0.363 -1.088 -0.268 RESID 40 (S): 3.158 -0.126 0.935 0.384 -1.305 -0.486 RESID 41 (R): 3.309 0.109 0.961 0.793 0.686 0.450 RESID 42 (T): -1.266 -0.176 0.392 0.116 -0.244 -0.738 RESID 43 (R): -2.184 -0.078 1.247 2.117 0.828 -0.319 RESID 44 (G): -2.544 ----- -0.568 -0.038 ----- -0.220 RESID 45 (K): -1.297 0.242 -1.263 -0.559 -0.473 -0.304 RESID 46 (P): ----- -0.616 -2.000 0.051 0.289 ----- RESID 47 (F): 0.247 0.117 -1.095 0.056 1.916 0.530 RESID 48 (R): -0.551 0.052 -0.202 -0.620 1.659 -0.690 RESID 49 (F): -0.771 -0.082 -1.722 -0.401 0.843 -0.304 RESID 50 (T): 1.348 -0.364 -0.960 -1.237 -1.098 0.190 RESID 51 (V): 2.625 -0.202 1.883 -0.023 1.527 0.440 RESID 52 (G): 1.534 ----- 0.523 1.518 ----- 1.312 RESID 53 (R): -4.240 0.035 -1.296 -1.122 0.581 -0.310 RESID 54 (G): 3.495 ----- 1.048 1.465 ----- 0.168 RESID 55 (E): 0.608 -0.271 -1.073 0.486 0.974 0.811 RESID 56 (V): -7.142 -0.281 -0.033 -2.264 2.759 -0.560 RESID 57 (I): -2.116 -0.470 0.331 1.950 -0.886 -0.674 RESID 58 (R): 1.860 0.229 0.474 0.302 1.358 0.088 RESID 59 (G): -5.455 ----- -0.717 0.711 ----- 0.997 RESID 60 (W): -1.762 -0.107 -1.313 0.358 0.617 -0.358 RESID 61 (D): 1.423 0.214 -0.209 0.327 0.690 -0.945 RESID 62 (E): -6.040 0.071 0.221 -0.306 0.567 0.139 RESID 63 (G): -0.554 ----- -1.684 0.000 ----- -0.778 RESID 64 (V): -2.081 0.050 -0.814 0.565 -0.740 0.305 RESID 65 (A): -5.887 0.057 -1.030 -0.380 -0.405 -1.242 RESID 66 (Q): -3.165 -0.148 0.226 0.073 1.105 -0.666 RESID 67 (M): 3.651 -0.035 -2.970 0.996 -0.448 0.112 RESID 68 (S): -6.549 0.378 2.012 -1.471 0.562 -0.141 RESID 69 (V): -2.437 -0.541 -0.431 2.300 1.041 -0.651 RESID 70 (G): 2.852 ----- 0.431 -0.944 ----- 0.495 RESID 71 (Q): 3.575 -0.678 0.166 0.955 -1.677 0.754 RESID 72 (R): -1.824 0.023 1.463 -0.463 -0.322 -0.112 RESID 73 (A): 2.208 0.144 -0.351 -0.252 0.138 0.606 RESID 74 (K): 0.080 0.828 0.223 -1.163 -0.209 0.911 RESID 75 (L): -3.294 0.293 1.288 -0.624 -0.122 0.877 RESID 76 (V): -1.410 -0.391 2.302 2.021 0.520 0.183 RESID 77 (C): 0.213 -0.552 -0.038 2.343 -2.058 0.679 RESID 78 (S): 4.737 -0.110 -1.610 1.962 -1.583 0.343 RESID 79 (P): ----- 0.040 2.195 1.409 -0.407 ----- RESID 80 (D): -2.238 -0.099 0.173 -0.227 -0.699 0.090 RESID 81 (Y): 5.314 -0.196 -0.135 1.438 -0.732 0.730 RESID 82 (A): 4.518 0.078 0.110 1.108 -1.290 0.313 RESID 83 (Y): 5.352 -0.007 0.500 3.726 1.490 1.781 RESID 84 (G): -0.766 ----- -0.307 0.467 ----- 0.329 RESID 85 (S): ----- -0.043 0.442 -1.193 -0.141 ----- RESID 86 (R): -1.880 0.050 1.579 0.820 0.780 0.013 RESID 87 (G): -3.791 ----- -2.258 -0.196 ----- -0.240 RESID 88 (H): 3.658 0.068 -0.486 -1.662 -0.203 0.540 RESID 89 (P): ----- -0.386 ----- 0.841 0.561 ----- RESID 90 (G): ----- ----- -0.183 -0.544 ----- ----- RESID 91 (V): 0.589 -0.592 -0.476 2.265 1.309 0.461 RESID 92 (I): 0.494 -0.069 0.789 -1.713 -0.278 0.526 RESID 93 (P): ----- -0.076 ----- 0.858 -0.102 ----- RESID 94 (P): ----- -0.569 0.023 0.620 1.903 ----- RESID 95 (N): -0.905 -0.355 -0.167 0.008 1.022 -0.478 RESID 96 (A): -0.825 -0.308 0.718 1.818 -1.497 0.345 RESID 97 (T): 3.877 0.383 0.702 -1.109 0.325 0.060 RESID 98 (L): 0.960 0.297 -0.053 -1.031 -0.062 0.034 RESID 99 (T): -0.905 0.317 -0.291 0.409 0.741 0.073 RESID 100 (F): -4.153 0.528 -2.157 -1.381 1.712 0.226 RESID 101 (D): -0.825 -0.009 0.250 -1.893 0.771 -0.156 RESID 102 (V): 8.401 -0.209 -1.789 1.668 1.229 0.575 RESID 103 (E): 1.105 0.218 -0.188 -0.102 2.012 0.443 RESID 104 (L): -1.092 0.472 -1.303 -1.288 -0.438 -0.485 RESID 105 (L): 0.797 -0.256 1.539 1.919 -0.998 0.117 RESID 106 (R): -1.960 -0.137 -0.972 0.039 0.617 -0.213 RESID 107 (V): -0.728 0.199 0.947 0.189 -1.178 -0.358 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 97 Average Difference: 0.307 +/- 2.918 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 120 Average Difference: 0.021 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 103 Average Difference: 0.025 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 106 Average Difference: -0.195 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 92 Average Difference: -0.115 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 97 Average Difference: -0.113 +/- 0.646 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.354 0.175 RESID 2 (G): CA 45.354 45.354 44.907 0.447 RESID 3 (V): N 118.483 118.483 119.361 -0.878 RESID 3 (V): HA 4.960 4.960 4.618 0.342 RESID 3 (V): C 173.461 173.461 173.773 -0.312 RESID 3 (V): CA 59.148 59.148 60.920 -1.772 RESID 3 (V): CB 34.592 34.592 34.804 -0.213 RESID 3 (V): H 7.648 7.648 7.375 0.273 RESID 4 (Q): N 127.234 127.234 128.788 -1.554 RESID 4 (Q): HA 4.581 4.581 4.803 -0.222 RESID 4 (Q): C 174.306 174.306 173.719 0.587 RESID 4 (Q): CA 54.225 54.225 54.457 -0.232 RESID 4 (Q): CB 31.167 31.167 32.438 -1.270 RESID 4 (Q): H 8.249 8.249 8.784 -0.535 RESID 5 (V): N 125.759 125.759 124.491 1.268 RESID 5 (V): HA 4.567 4.567 5.293 -0.726 RESID 5 (V): C 175.967 175.967 174.884 1.083 RESID 5 (V): CA 61.836 61.836 59.659 2.177 RESID 5 (V): CB 32.677 32.677 33.851 -1.174 RESID 5 (V): H 8.686 8.686 8.581 0.105 RESID 6 (V): N 130.778 130.778 131.095 -0.317 RESID 6 (V): HA 4.273 4.273 4.464 -0.191 RESID 6 (V): C 176.002 176.002 175.344 0.658 RESID 6 (V): CA 61.318 61.318 60.199 1.119 RESID 6 (V): CB 33.570 33.570 32.951 0.619 RESID 6 (V): H 9.349 9.349 8.867 0.482 RESID 7 (T): N 125.637 125.637 123.983 1.654 RESID 7 (T): HA 3.890 3.890 4.098 -0.208 RESID 7 (T): C 173.670 173.670 174.371 -0.701 RESID 7 (T): CA 66.707 66.707 65.137 1.570 RESID 7 (T): CB 68.545 68.545 69.123 -0.578 RESID 7 (T): H 8.977 8.977 8.766 0.211 RESID 8 (L): N 128.943 128.943 125.210 3.733 RESID 8 (L): HA 4.442 4.442 4.660 -0.218 RESID 8 (L): C 176.805 176.805 176.458 0.347 RESID 8 (L): CA 55.675 55.675 54.939 0.736 RESID 8 (L): CB 42.962 42.962 43.361 -0.399 RESID 8 (L): H 9.259 9.259 8.700 0.559 RESID 9 (A): N 122.590 122.590 121.915 0.675 RESID 9 (A): HA 4.464 4.464 4.672 -0.208 RESID 9 (A): C 175.507 175.507 176.021 -0.514 RESID 9 (A): CA 52.146 52.146 51.124 1.022 RESID 9 (A): CB 21.689 21.689 20.761 0.928 RESID 9 (A): H 8.184 8.184 8.140 0.044 RESID 10 (A): N 125.304 125.304 127.275 -1.971 RESID 10 (A): HA 4.087 4.087 4.327 -0.240 RESID 10 (A): C 178.701 178.701 177.268 1.433 RESID 10 (A): CA 53.174 53.174 52.874 0.300 RESID 10 (A): CB 19.651 19.651 19.347 0.304 RESID 10 (A): H 8.477 8.477 8.613 -0.136 RESID 11 (G): N 107.868 107.868 109.313 -1.445 RESID 11 (G): C 173.360 173.360 174.376 -1.016 RESID 11 (G): CA 44.119 44.119 45.278 -1.159 RESID 11 (G): H 8.526 8.526 8.811 -0.285 RESID 12 (D): N 118.081 118.081 120.821 -2.740 RESID 12 (D): HA 4.164 4.164 4.519 -0.355 RESID 12 (D): C 176.548 176.548 176.887 -0.339 RESID 12 (D): CA 54.410 54.410 54.867 -0.457 RESID 12 (D): CB 39.421 39.421 41.526 -2.105 RESID 12 (D): H 8.060 8.060 8.014 0.046 RESID 13 (E): N 114.503 114.503 113.591 0.912 RESID 13 (E): HA 3.486 3.486 3.877 -0.391 RESID 13 (E): C 174.734 174.734 175.300 -0.566 RESID 13 (E): CA 57.388 57.388 57.651 -0.263 RESID 13 (E): CB 27.352 27.352 27.958 -0.606 RESID 13 (E): H 8.784 8.784 8.700 0.084 RESID 14 (A): N 118.545 118.545 118.446 0.099 RESID 14 (A): HA 4.618 4.618 4.725 -0.107 RESID 14 (A): C 176.977 176.977 177.383 -0.406 RESID 14 (A): CA 53.482 53.482 52.876 0.606 RESID 14 (A): CB 22.408 22.408 20.803 1.605 RESID 14 (A): H 8.340 8.340 8.011 0.329 RESID 15 (T): N 122.747 122.747 117.656 5.091 RESID 15 (T): HA 4.184 4.184 4.724 -0.540 RESID 15 (T): C 172.263 172.263 172.787 -0.524 RESID 15 (T): CA 61.843 61.843 62.656 -0.813 RESID 15 (T): CB 66.952 66.952 68.730 -1.778 RESID 15 (T): H 10.136 10.136 7.722 2.414 RESID 16 (Y): N 125.123 125.123 127.480 -2.357 RESID 16 (Y): HA 5.264 5.264 5.141 0.123 RESID 16 (Y): C 172.231 172.231 174.210 -1.979 RESID 16 (Y): CA 53.957 53.957 54.931 -0.974 RESID 16 (Y): CB 39.263 39.263 40.121 -0.858 RESID 16 (Y): H 8.079 8.079 8.460 -0.381 RESID 17 (P): HA 4.342 4.342 4.418 -0.076 RESID 17 (P): C 175.612 175.612 175.724 -0.112 RESID 17 (P): CA 62.666 62.666 62.843 -0.177 RESID 17 (P): CB 31.510 31.510 32.705 -1.194 RESID 18 (K): N 124.035 124.035 123.436 0.599 RESID 18 (K): HA 4.395 4.395 4.320 0.075 RESID 18 (K): C 175.708 175.708 176.760 -1.052 RESID 18 (K): CA 53.655 53.655 55.089 -1.434 RESID 18 (K): CB 34.005 34.005 33.843 0.162 RESID 18 (K): H 8.493 8.493 8.372 0.121 RESID 19 (A): N 121.217 121.217 127.730 -6.513 RESID 19 (A): HA 3.825 3.825 4.216 -0.391 RESID 19 (A): C 179.360 179.360 178.337 1.023 RESID 19 (A): CA 53.439 53.439 53.261 0.177 RESID 19 (A): CB 17.655 17.655 18.043 -0.388 RESID 19 (A): H 8.181 8.181 8.623 -0.442 RESID 20 (G): N 110.511 110.511 112.087 -1.576 RESID 20 (G): CA 45.132 45.132 44.843 0.289 RESID 20 (G): H 8.970 8.970 9.035 -0.065 RESID 21 (Q): N 119.934 119.934 119.972 -0.038 RESID 21 (Q): HA 4.502 4.502 4.519 -0.017 RESID 21 (Q): C 173.665 173.665 174.510 -0.845 RESID 21 (Q): CA 55.680 55.680 54.842 0.838 RESID 21 (Q): CB 30.357 30.357 31.753 -1.396 RESID 21 (Q): H 8.179 8.179 8.026 0.153 RESID 22 (V): N 121.184 121.184 119.500 1.684 RESID 22 (V): HA 4.321 4.321 4.274 0.047 RESID 22 (V): C 175.231 175.231 174.583 0.648 RESID 22 (V): CA 61.564 61.564 62.050 -0.486 RESID 22 (V): CB 32.961 32.961 31.976 0.985 RESID 22 (V): H 8.505 8.505 8.156 0.349 RESID 23 (A): N 128.534 128.534 128.333 0.201 RESID 23 (A): HA 4.407 4.407 4.698 -0.291 RESID 23 (A): C 174.523 174.523 175.012 -0.489 RESID 23 (A): CA 50.295 50.295 50.785 -0.490 RESID 23 (A): CB 20.451 20.451 22.698 -2.247 RESID 23 (A): H 8.429 8.429 8.865 -0.436 RESID 24 (V): N 120.915 120.915 123.304 -2.389 RESID 24 (V): HA 4.630 4.630 4.952 -0.322 RESID 24 (V): C 176.193 176.193 175.009 1.184 RESID 24 (V): CA 61.229 61.229 60.716 0.513 RESID 24 (V): CB 31.649 31.649 33.174 -1.525 RESID 24 (V): H 7.749 7.749 8.434 -0.685 RESID 25 (V): N 117.581 117.581 119.470 -1.889 RESID 25 (V): HA 5.753 5.753 4.928 0.825 RESID 25 (V): C 175.625 175.625 173.739 1.886 RESID 25 (V): CA 58.022 58.022 59.047 -1.025 RESID 25 (V): CB 35.799 35.799 36.021 -0.222 RESID 25 (V): H 9.470 9.470 9.110 0.360 RESID 26 (H): N 119.004 119.004 120.762 -1.758 RESID 26 (H): HA 5.708 5.708 4.996 0.712 RESID 26 (H): C 176.486 176.486 174.290 2.196 RESID 26 (H): CA 54.616 54.616 55.087 -0.471 RESID 26 (H): CB 35.532 35.532 32.741 2.791 RESID 26 (H): H 8.478 8.478 8.578 -0.100 RESID 27 (Y): N 117.362 117.362 122.833 -5.471 RESID 27 (Y): HA 6.388 6.388 5.647 0.741 RESID 27 (Y): C 173.969 173.969 174.632 -0.663 RESID 27 (Y): CA 56.104 56.104 55.149 0.955 RESID 27 (Y): CB 44.070 44.070 40.018 4.052 RESID 27 (Y): H 9.754 9.754 8.479 1.275 RESID 28 (T): N 116.185 116.185 118.485 -2.300 RESID 28 (T): HA 4.556 4.556 4.737 -0.181 RESID 28 (T): C 173.615 173.615 174.239 -0.624 RESID 28 (T): CA 63.145 63.145 61.307 1.838 RESID 28 (T): CB 72.780 72.780 71.835 0.945 RESID 28 (T): H 8.456 8.456 8.736 -0.280 RESID 29 (G): N 117.568 117.568 112.866 4.702 RESID 29 (G): C 171.481 171.481 173.136 -1.655 RESID 29 (G): CA 45.730 45.730 45.351 0.379 RESID 29 (G): H 9.447 9.447 8.563 0.884 RESID 30 (T): N 117.374 117.374 115.463 1.911 RESID 30 (T): HA 5.376 5.376 4.918 0.458 RESID 30 (T): C 175.178 175.178 173.121 2.057 RESID 30 (T): CA 59.426 59.426 61.794 -2.368 RESID 30 (T): CB 72.212 72.212 71.913 0.299 RESID 30 (T): H 9.227 9.227 7.616 1.611 RESID 31 (L): N 120.688 120.688 122.494 -1.806 RESID 31 (L): HA 4.649 4.649 4.474 0.175 RESID 31 (L): C 179.920 179.920 178.128 1.792 RESID 31 (L): CA 53.810 53.810 52.577 1.234 RESID 31 (L): CB 42.899 42.899 44.001 -1.102 RESID 31 (L): H 8.514 8.514 8.684 -0.170 RESID 32 (A): N 124.750 124.750 123.365 1.385 RESID 32 (A): HA 4.070 4.070 4.056 0.014 RESID 32 (A): C 178.198 178.198 177.667 0.531 RESID 32 (A): CA 55.131 55.131 54.566 0.565 RESID 32 (A): CB 18.443 18.443 18.935 -0.492 RESID 32 (A): H 9.561 9.561 8.974 0.587 RESID 33 (D): N 114.354 114.354 115.853 -1.499 RESID 33 (D): HA 4.406 4.406 4.618 -0.212 RESID 33 (D): C 177.251 177.251 177.383 -0.132 RESID 33 (D): CA 53.385 53.385 54.160 -0.775 RESID 33 (D): CB 40.030 40.030 40.626 -0.596 RESID 33 (D): H 7.722 7.722 8.087 -0.365 RESID 34 (G): N 108.394 108.394 108.280 0.114 RESID 34 (G): C 174.171 174.171 174.075 0.096 RESID 34 (G): CA 44.757 44.757 44.678 0.079 RESID 34 (G): H 8.201 8.201 7.795 0.406 RESID 35 (K): N 122.230 122.230 121.834 0.396 RESID 35 (K): HA 4.052 4.052 4.317 -0.265 RESID 35 (K): C 176.470 176.470 176.404 0.066 RESID 35 (K): CA 57.317 57.317 56.075 1.242 RESID 35 (K): CB 32.867 32.867 33.093 -0.226 RESID 35 (K): H 7.893 7.893 7.898 -0.005 RESID 36 (V): N 126.791 126.791 125.494 1.297 RESID 36 (V): HA 4.348 4.348 4.102 0.246 RESID 36 (V): C 177.051 177.051 175.443 1.608 RESID 36 (V): CA 62.220 62.220 62.875 -0.655 RESID 36 (V): CB 32.428 32.428 32.452 -0.024 RESID 36 (V): H 8.554 8.554 8.369 0.185 RESID 37 (F): N 123.931 123.931 127.127 -3.196 RESID 37 (F): HA 5.012 5.012 4.701 0.311 RESID 37 (F): C 174.494 174.494 174.409 0.085 RESID 37 (F): CA 56.066 56.066 56.989 -0.923 RESID 37 (F): CB 40.607 40.607 42.237 -1.630 RESID 37 (F): H 8.161 8.161 8.525 -0.364 RESID 38 (D): N 118.725 118.725 119.965 -1.240 RESID 38 (D): HA 4.724 4.724 4.591 0.133 RESID 38 (D): C 174.312 174.312 175.439 -1.127 RESID 38 (D): CA 54.803 54.803 55.680 -0.877 RESID 38 (D): CB 44.024 44.024 41.398 2.627 RESID 38 (D): H 6.619 6.619 8.671 -2.052 RESID 39 (S): N 118.390 118.390 120.973 -2.583 RESID 39 (S): HA 4.612 4.612 4.918 -0.306 RESID 39 (S): C 174.710 174.710 174.216 0.494 RESID 39 (S): CA 56.661 56.661 57.392 -0.731 RESID 39 (S): CB 64.577 64.577 66.283 -1.706 RESID 39 (S): H 8.027 8.027 8.481 -0.454 RESID 40 (S): N 123.658 123.658 118.889 4.769 RESID 40 (S): HA 4.190 4.190 4.289 -0.099 RESID 40 (S): C 176.725 176.725 175.488 1.237 RESID 40 (S): CA 60.977 60.977 60.501 0.476 RESID 40 (S): CB 61.868 61.868 62.624 -0.756 RESID 40 (S): H 8.106 8.106 8.441 -0.335 RESID 41 (R): N 123.343 123.343 120.001 3.342 RESID 41 (R): HA 3.540 3.540 3.774 -0.234 RESID 41 (R): C 179.389 179.389 178.739 0.650 RESID 41 (R): CA 59.159 59.159 58.343 0.816 RESID 41 (R): CB 29.044 29.044 28.845 0.199 RESID 41 (R): H 7.698 7.698 8.032 -0.334 RESID 42 (T): N 111.923 111.923 116.931 -5.008 RESID 42 (T): HA 3.912 3.912 4.074 -0.162 RESID 42 (T): C 175.726 175.726 175.614 0.112 RESID 42 (T): CA 64.426 64.426 65.663 -1.238 RESID 42 (T): CB 68.193 68.193 68.545 -0.352 RESID 42 (T): H 7.216 7.216 7.480 -0.264 RESID 43 (R): N 118.233 118.233 120.722 -2.489 RESID 43 (R): HA 4.323 4.323 4.563 -0.240 RESID 43 (R): C 177.438 177.438 176.056 1.382 RESID 43 (R): CA 57.424 57.424 54.738 2.686 RESID 43 (R): CB 31.451 31.451 30.596 0.855 RESID 43 (R): H 7.059 7.059 7.417 -0.358 RESID 44 (G): N 106.057 106.057 108.839 -2.782 RESID 44 (G): C 173.575 173.575 175.092 -1.517 RESID 44 (G): CA 45.915 45.915 46.214 -0.299 RESID 44 (G): H 7.674 7.674 7.568 0.106 RESID 45 (K): N 118.236 118.236 120.682 -2.446 RESID 45 (K): HA 4.926 4.926 4.772 0.154 RESID 45 (K): C 172.669 172.669 174.410 -1.741 RESID 45 (K): CA 53.059 53.059 53.337 -0.278 RESID 45 (K): CB 34.860 34.860 33.555 1.305 RESID 45 (K): H 7.296 7.296 8.378 -1.082 RESID 46 (P): HA 3.915 3.915 3.330 0.585 RESID 46 (P): C 174.215 174.215 175.852 -1.637 RESID 46 (P): CA 62.586 62.586 62.079 0.507 RESID 46 (P): CB 32.569 32.569 31.813 0.756 RESID 47 (F): N 123.712 123.712 123.754 -0.042 RESID 47 (F): HA 4.851 4.851 4.726 0.125 RESID 47 (F): C 172.892 172.892 173.792 -0.900 RESID 47 (F): CA 56.991 56.991 56.566 0.425 RESID 47 (F): CB 43.021 43.021 42.309 0.712 RESID 47 (F): H 9.201 9.201 8.660 0.541 RESID 48 (R): N 125.619 125.619 124.751 0.868 RESID 48 (R): HA 5.456 5.456 5.324 0.132 RESID 48 (R): C 174.532 174.532 174.463 0.069 RESID 48 (R): CA 53.663 53.663 54.240 -0.577 RESID 48 (R): CB 33.693 33.693 32.535 1.158 RESID 48 (R): H 7.440 7.440 7.952 -0.512 RESID 49 (F): N 117.234 117.234 116.972 0.262 RESID 49 (F): HA 4.659 4.659 4.738 -0.079 RESID 49 (F): C 171.727 171.727 173.237 -1.510 RESID 49 (F): CA 55.946 55.946 56.370 -0.424 RESID 49 (F): CB 41.513 41.513 40.809 0.704 RESID 49 (F): H 8.304 8.304 8.558 -0.254 RESID 50 (T): N 119.365 119.365 118.453 0.912 RESID 50 (T): HA 4.334 4.334 4.631 -0.297 RESID 50 (T): C 174.289 174.289 175.385 -1.096 RESID 50 (T): CA 62.216 62.216 62.670 -0.454 RESID 50 (T): CB 67.757 67.757 68.594 -0.837 RESID 50 (T): H 8.734 8.734 9.050 -0.316 RESID 51 (V): N 130.756 130.756 128.561 2.195 RESID 51 (V): HA 3.708 3.708 3.912 -0.204 RESID 51 (V): C 177.542 177.542 176.187 1.355 RESID 51 (V): CA 64.419 64.419 64.236 0.183 RESID 51 (V): CB 31.663 31.663 29.786 1.877 RESID 51 (V): H 8.907 8.907 8.508 0.399 RESID 52 (G): N 116.129 116.129 114.944 1.185 RESID 52 (G): C 175.147 175.147 174.782 0.365 RESID 52 (G): CA 46.250 46.250 44.829 1.421 RESID 52 (G): H 9.582 9.582 8.285 1.297 RESID 53 (R): N 117.920 117.920 122.195 -4.275 RESID 53 (R): HA 4.619 4.619 4.585 0.034 RESID 53 (R): C 176.286 176.286 177.649 -1.363 RESID 53 (R): CA 54.222 54.222 55.321 -1.099 RESID 53 (R): CB 31.656 31.656 31.016 0.640 RESID 53 (R): H 7.971 7.971 8.310 -0.339 RESID 54 (G): N 112.121 112.121 108.217 3.904 RESID 54 (G): C 175.719 175.719 174.707 1.012 RESID 54 (G): CA 46.711 46.711 45.099 1.612 RESID 54 (G): H 8.908 8.908 8.725 0.183 RESID 55 (E): N 119.450 119.450 118.994 0.456 RESID 55 (E): HA 4.110 4.110 4.299 -0.189 RESID 55 (E): C 175.466 175.466 176.480 -1.014 RESID 55 (E): CA 57.513 57.513 57.234 0.279 RESID 55 (E): CB 30.838 30.838 30.077 0.761 RESID 55 (E): H 9.254 9.254 8.531 0.723 RESID 56 (V): N 108.923 108.923 115.676 -6.753 RESID 56 (V): HA 4.179 4.179 4.395 -0.216 RESID 56 (V): C 175.156 175.156 175.066 0.090 RESID 56 (V): CA 57.578 57.578 59.978 -2.400 RESID 56 (V): CB 35.813 35.813 33.107 2.706 RESID 56 (V): H 6.826 6.826 7.443 -0.617 RESID 57 (I): N 111.592 111.592 113.659 -2.067 RESID 57 (I): HA 3.800 3.800 4.267 -0.467 RESID 57 (I): C 177.148 177.148 176.875 0.273 RESID 57 (I): CA 61.852 61.852 60.159 1.693 RESID 57 (I): CB 38.236 38.236 39.293 -1.057 RESID 57 (I): H 7.224 7.224 7.937 -0.713 RESID 58 (R): N 124.810 124.810 123.031 1.779 RESID 58 (R): HA 4.074 4.074 3.915 0.159 RESID 58 (R): C 178.934 178.934 178.707 0.227 RESID 58 (R): CA 59.827 59.827 59.167 0.660 RESID 58 (R): CB 30.907 30.907 29.304 1.603 RESID 58 (R): H 8.722 8.722 8.624 0.098 RESID 59 (G): N 101.886 101.886 107.363 -5.477 RESID 59 (G): C 175.368 175.368 176.120 -0.752 RESID 59 (G): CA 47.926 47.926 47.198 0.728 RESID 59 (G): H 9.330 9.330 8.416 0.914 RESID 60 (W): N 119.582 119.582 121.359 -1.777 RESID 60 (W): HA 4.329 4.329 4.438 -0.109 RESID 60 (W): C 177.247 177.247 178.583 -1.336 RESID 60 (W): CA 59.463 59.463 59.170 0.293 RESID 60 (W): CB 29.228 29.228 28.595 0.633 RESID 60 (W): H 7.419 7.419 7.805 -0.386 RESID 61 (D): N 121.099 121.099 119.573 1.526 RESID 61 (D): HA 4.727 4.727 4.513 0.214 RESID 61 (D): C 178.796 178.796 178.999 -0.203 RESID 61 (D): CA 58.373 58.373 57.831 0.542 RESID 61 (D): CB 41.372 41.372 40.594 0.778 RESID 61 (D): H 7.361 7.361 8.341 -0.980 RESID 62 (E): N 113.092 113.092 119.358 -6.266 RESID 62 (E): HA 4.181 4.181 4.101 0.080 RESID 62 (E): C 179.414 179.414 179.236 0.178 RESID 62 (E): CA 58.466 58.466 58.821 -0.355 RESID 62 (E): CB 30.332 30.332 29.820 0.512 RESID 62 (E): H 8.347 8.347 8.170 0.177 RESID 63 (G): N 108.077 108.077 108.497 -0.420 RESID 63 (G): C 175.101 175.101 176.719 -1.618 RESID 63 (G): CA 47.121 47.121 47.116 0.005 RESID 63 (G): H 7.896 7.896 8.657 -0.761 RESID 64 (V): N 120.637 120.637 122.724 -2.087 RESID 64 (V): HA 3.760 3.760 3.707 0.053 RESID 64 (V): C 177.196 177.196 177.922 -0.726 RESID 64 (V): CA 65.704 65.704 65.132 0.572 RESID 64 (V): CB 31.000 31.000 31.769 -0.769 RESID 64 (V): H 8.816 8.816 8.503 0.313 RESID 65 (A): N 116.848 116.848 122.598 -5.750 RESID 65 (A): HA 4.177 4.177 4.111 0.066 RESID 65 (A): C 177.710 177.710 178.742 -1.032 RESID 65 (A): CA 54.165 54.165 54.539 -0.374 RESID 65 (A): CB 18.466 18.466 18.872 -0.406 RESID 65 (A): H 6.552 6.552 7.803 -1.251 RESID 66 (Q): N 112.649 112.649 115.965 -3.316 RESID 66 (Q): HA 4.334 4.334 4.566 -0.232 RESID 66 (Q): C 175.697 175.697 175.538 0.159 RESID 66 (Q): CA 55.488 55.488 55.319 0.169 RESID 66 (Q): CB 30.108 30.108 28.997 1.111 RESID 66 (Q): H 7.134 7.134 7.757 -0.623 RESID 67 (M): N 122.493 122.493 118.332 4.161 RESID 67 (M): HA 4.816 4.816 4.846 -0.030 RESID 67 (M): C 171.954 171.954 174.639 -2.685 RESID 67 (M): CA 55.001 55.001 53.920 1.081 RESID 67 (M): CB 35.886 35.886 36.830 -0.944 RESID 67 (M): H 7.851 7.851 7.720 0.131 RESID 68 (S): N 107.708 107.708 114.587 -6.879 RESID 68 (S): HA 4.885 4.885 4.585 0.300 RESID 68 (S): C 176.173 176.173 174.210 1.963 RESID 68 (S): CA 54.627 54.627 55.848 -1.221 RESID 68 (S): CB 65.918 65.918 65.472 0.446 RESID 68 (S): H 8.108 8.108 8.072 0.036 RESID 69 (V): N 120.074 120.074 122.787 -2.713 RESID 69 (V): HA 3.067 3.067 3.532 -0.465 RESID 69 (V): C 176.552 176.552 176.586 -0.034 RESID 69 (V): CA 67.002 67.002 65.306 1.696 RESID 69 (V): CB 31.681 31.681 31.243 0.438 RESID 69 (V): H 7.515 7.515 8.227 -0.712 RESID 70 (G): N 116.701 116.701 113.719 2.982 RESID 70 (G): C 173.809 173.809 173.366 0.443 RESID 70 (G): CA 44.335 44.335 45.113 -0.778 RESID 70 (G): H 8.870 8.870 8.479 0.391 RESID 71 (Q): N 123.501 123.501 119.721 3.780 RESID 71 (Q): HA 4.121 4.121 4.854 -0.733 RESID 71 (Q): C 174.178 174.178 173.991 0.187 RESID 71 (Q): CA 55.600 55.600 54.531 1.069 RESID 71 (Q): CB 30.488 30.488 32.354 -1.866 RESID 71 (Q): H 8.669 8.669 7.955 0.714 RESID 72 (R): N 124.017 124.017 125.472 -1.455 RESID 72 (R): HA 5.578 5.578 5.070 0.508 RESID 72 (R): C 175.528 175.528 173.827 1.701 RESID 72 (R): CA 53.827 53.827 54.369 -0.542 RESID 72 (R): CB 33.646 33.646 33.931 -0.285 RESID 72 (R): H 8.636 8.636 8.820 -0.184 RESID 73 (A): N 130.252 130.252 128.278 1.974 RESID 73 (A): HA 5.175 5.175 5.003 0.172 RESID 73 (A): C 174.432 174.432 174.550 -0.118 RESID 73 (A): CA 50.938 50.938 51.035 -0.097 RESID 73 (A): CB 23.525 23.525 23.422 0.103 RESID 73 (A): H 9.802 9.802 9.219 0.583 RESID 74 (K): N 119.717 119.717 119.035 0.682 RESID 74 (K): HA 5.356 5.356 4.569 0.787 RESID 74 (K): C 175.189 175.189 174.855 0.334 RESID 74 (K): CA 54.725 54.725 55.361 -0.636 RESID 74 (K): CB 33.942 33.942 34.216 -0.274 RESID 74 (K): H 9.201 9.201 8.519 0.682 RESID 75 (L): N 125.450 125.450 127.751 -2.301 RESID 75 (L): HA 5.272 5.272 5.098 0.174 RESID 75 (L): C 176.418 176.418 174.869 1.549 RESID 75 (L): CA 53.268 53.268 53.962 -0.693 RESID 75 (L): CB 43.546 43.546 43.766 -0.220 RESID 75 (L): H 9.574 9.574 8.661 0.913 RESID 76 (V): N 126.441 126.441 128.364 -1.923 RESID 76 (V): HA 4.704 4.704 4.947 -0.243 RESID 76 (V): C 177.045 177.045 174.742 2.303 RESID 76 (V): CA 62.353 62.353 60.941 1.412 RESID 76 (V): CB 32.334 32.334 32.788 -0.454 RESID 76 (V): H 9.124 9.124 9.153 -0.029 RESID 77 (C): N 126.617 126.617 127.109 -0.492 RESID 77 (C): HA 4.996 4.996 5.456 -0.460 RESID 77 (C): C 173.221 173.221 173.630 -0.409 RESID 77 (C): CA 57.753 57.753 54.298 3.455 RESID 77 (C): CB 29.787 29.787 31.183 -1.396 RESID 77 (C): H 9.649 9.649 8.881 0.768 RESID 78 (S): N 120.981 120.981 116.698 4.283 RESID 78 (S): HA 4.658 4.658 4.719 -0.061 RESID 78 (S): C 172.804 172.804 174.311 -1.507 RESID 78 (S): CA 58.055 58.055 56.809 1.246 RESID 78 (S): CB 62.088 62.088 62.436 -0.348 RESID 78 (S): H 8.649 8.649 8.647 0.002 RESID 79 (P): HA 4.387 4.387 4.272 0.115 RESID 79 (P): C 179.963 179.963 177.763 2.200 RESID 79 (P): CA 66.459 66.459 64.996 1.463 RESID 79 (P): CB 31.261 31.261 31.675 -0.414 RESID 80 (D): N 115.842 115.842 118.304 -2.462 RESID 80 (D): HA 4.361 4.361 4.451 -0.090 RESID 80 (D): C 176.421 176.421 176.774 -0.353 RESID 80 (D): CA 56.142 56.142 56.572 -0.430 RESID 80 (D): CB 39.358 39.358 40.263 -0.905 RESID 80 (D): H 8.806 8.806 8.750 0.056 RESID 81 (Y): N 122.100 122.100 117.631 4.469 RESID 81 (Y): HA 4.338 4.338 4.508 -0.170 RESID 81 (Y): C 173.349 173.349 173.458 -0.109 RESID 81 (Y): CA 57.877 57.877 56.717 1.160 RESID 81 (Y): CB 38.114 38.114 38.845 -0.731 RESID 81 (Y): H 8.176 8.176 7.572 0.604 RESID 82 (A): N 125.509 125.509 120.509 5.000 RESID 82 (A): HA 4.376 4.376 4.324 0.052 RESID 82 (A): C 175.937 175.937 175.326 0.611 RESID 82 (A): CA 52.187 52.187 50.863 1.324 RESID 82 (A): CB 18.889 18.889 20.354 -1.465 RESID 82 (A): H 7.762 7.762 7.427 0.335 RESID 83 (Y): N 122.420 122.420 117.303 5.117 RESID 83 (Y): HA 4.533 4.533 4.704 -0.171 RESID 83 (Y): C 176.565 176.565 176.397 0.168 RESID 83 (Y): CA 59.098 59.098 55.094 4.004 RESID 83 (Y): CB 38.043 38.043 36.432 1.611 RESID 83 (Y): H 9.456 9.456 7.556 1.900 RESID 84 (G): N 108.224 108.224 109.207 -0.983 RESID 84 (G): C 175.473 175.473 175.466 0.007 RESID 84 (G): CA 46.650 46.650 46.379 0.271 RESID 84 (G): H 8.547 8.547 8.222 0.325 RESID 85 (S): HA 4.160 4.160 4.216 -0.056 RESID 85 (S): C 176.922 176.922 176.720 0.202 RESID 85 (S): CA 60.148 60.148 61.612 -1.464 RESID 85 (S): CB 62.896 62.896 62.835 0.061 RESID 86 (R): N 120.244 120.244 123.121 -2.877 RESID 86 (R): HA 4.182 4.182 4.145 0.037 RESID 86 (R): C 179.197 179.197 177.791 1.406 RESID 86 (R): CA 57.775 57.775 56.366 1.409 RESID 86 (R): CB 31.076 31.076 29.933 1.143 RESID 86 (R): H 8.271 8.271 8.175 0.096 RESID 87 (G): N 103.692 103.692 110.137 -6.445 RESID 87 (G): C 171.392 171.392 173.813 -2.421 RESID 87 (G): CA 44.843 44.843 45.300 -0.457 RESID 87 (G): H 7.310 7.310 7.663 -0.353 RESID 88 (H): N 121.475 121.475 117.642 3.833 RESID 88 (H): HA 5.031 5.031 4.964 0.067 RESID 88 (H): C 172.580 172.580 173.173 -0.593 RESID 88 (H): CA 52.993 52.993 54.475 -1.482 RESID 88 (H): CB 32.780 32.780 32.787 -0.007 RESID 88 (H): H 8.710 8.710 8.199 0.511 RESID 89 (P): HA 4.089 4.089 4.466 -0.377 RESID 89 (P): CA 65.056 65.056 64.204 0.853 RESID 89 (P): CB 31.815 31.815 31.207 0.608 RESID 90 (G): C 174.040 174.040 174.001 0.039 RESID 90 (G): CA 45.182 45.182 45.650 -0.468 RESID 91 (V): N 119.243 119.243 118.979 0.264 RESID 91 (V): HA 4.118 4.118 4.580 -0.462 RESID 91 (V): C 174.478 174.478 175.724 -1.246 RESID 91 (V): CA 64.294 64.294 63.625 0.669 RESID 91 (V): CB 35.916 35.916 34.454 1.462 RESID 91 (V): H 8.206 8.206 7.722 0.484 RESID 92 (I): N 119.119 119.119 119.386 -0.267 RESID 92 (I): HA 4.466 4.466 4.568 -0.102 RESID 92 (I): C 174.440 174.440 173.856 0.584 RESID 92 (I): CA 56.215 56.215 58.056 -1.841 RESID 92 (I): CB 40.820 40.820 41.507 -0.687 RESID 92 (I): H 8.366 8.366 8.008 0.358 RESID 93 (P): HA 4.676 4.676 4.753 -0.077 RESID 93 (P): CA 62.002 62.002 61.146 0.856 RESID 93 (P): CB 31.192 31.192 31.278 -0.086 RESID 94 (P): HA 3.691 3.691 4.262 -0.571 RESID 94 (P): C 176.019 176.019 175.989 0.030 RESID 94 (P): CA 63.639 63.639 62.990 0.649 RESID 94 (P): CB 33.189 33.189 31.361 1.828 RESID 95 (N): N 116.901 116.901 117.965 -1.064 RESID 95 (N): HA 3.885 3.885 4.228 -0.343 RESID 95 (N): C 173.385 173.385 173.538 -0.153 RESID 95 (N): CA 54.406 54.406 54.392 0.014 RESID 95 (N): CB 37.300 37.300 36.350 0.950 RESID 95 (N): H 8.160 8.160 8.574 -0.414 RESID 96 (A): N 121.349 121.349 122.017 -0.668 RESID 96 (A): HA 4.340 4.340 4.643 -0.303 RESID 96 (A): C 177.043 177.043 176.397 0.646 RESID 96 (A): CA 52.634 52.634 50.674 1.960 RESID 96 (A): CB 20.669 20.669 22.190 -1.521 RESID 96 (A): H 7.767 7.767 7.509 0.258 RESID 97 (T): N 121.606 121.606 118.019 3.587 RESID 97 (T): HA 4.594 4.594 4.111 0.483 RESID 97 (T): C 175.012 175.012 174.208 0.804 RESID 97 (T): CA 63.269 63.269 64.206 -0.937 RESID 97 (T): CB 69.280 69.280 69.211 0.069 RESID 97 (T): H 8.451 8.451 8.385 0.066 RESID 98 (L): N 128.165 128.165 125.393 2.772 RESID 98 (L): HA 4.839 4.839 4.517 0.322 RESID 98 (L): C 175.060 175.060 174.717 0.343 RESID 98 (L): CA 53.303 53.303 53.792 -0.489 RESID 98 (L): CB 45.999 45.999 46.464 -0.465 RESID 98 (L): H 8.568 8.568 8.482 0.086 RESID 99 (T): N 117.629 117.629 117.245 0.384 RESID 99 (T): HA 5.217 5.217 5.022 0.195 RESID 99 (T): C 173.189 173.189 173.498 -0.309 RESID 99 (T): CA 61.960 61.960 61.531 0.429 RESID 99 (T): CB 69.970 69.970 69.553 0.417 RESID 99 (T): H 8.275 8.275 8.026 0.249 RESID 100 (F): N 123.058 123.058 126.315 -3.257 RESID 100 (F): HA 5.602 5.602 5.100 0.502 RESID 100 (F): C 173.902 173.902 175.911 -2.009 RESID 100 (F): CA 55.638 55.638 56.868 -1.230 RESID 100 (F): CB 42.687 42.687 41.232 1.455 RESID 100 (F): H 9.451 9.451 9.037 0.414 RESID 101 (D): N 125.593 125.593 124.631 0.962 RESID 101 (D): HA 5.063 5.063 4.996 0.067 RESID 101 (D): C 176.641 176.641 176.052 0.589 RESID 101 (D): CA 53.325 53.325 54.365 -1.040 RESID 101 (D): CB 41.970 41.970 41.991 -0.021 RESID 101 (D): H 8.813 8.813 9.142 -0.329 RESID 102 (V): N 127.441 127.441 120.610 6.831 RESID 102 (V): HA 5.001 5.001 5.364 -0.363 RESID 102 (V): C 172.994 172.994 174.559 -1.565 RESID 102 (V): CA 61.143 61.143 59.539 1.604 RESID 102 (V): CB 35.199 35.199 34.412 0.787 RESID 102 (V): H 9.562 9.562 8.690 0.872 RESID 103 (E): N 127.690 127.690 124.913 2.777 RESID 103 (E): HA 5.294 5.294 5.264 0.030 RESID 103 (E): C 175.255 175.255 175.101 0.154 RESID 103 (E): CA 53.860 53.860 54.021 -0.161 RESID 103 (E): CB 33.796 33.796 33.255 0.541 RESID 103 (E): H 9.073 9.073 8.819 0.254 RESID 104 (L): N 127.496 127.496 125.937 1.559 RESID 104 (L): HA 4.649 4.649 4.201 0.448 RESID 104 (L): C 174.583 174.583 175.954 -1.371 RESID 104 (L): CA 54.245 54.245 55.380 -1.135 RESID 104 (L): CB 41.304 41.304 41.923 -0.619 RESID 104 (L): H 8.392 8.392 9.030 -0.638 RESID 105 (L): N 129.426 129.426 128.152 1.274 RESID 105 (L): HA 4.190 4.190 4.444 -0.254 RESID 105 (L): C 177.789 177.789 176.423 1.366 RESID 105 (L): CA 57.198 57.198 55.802 1.396 RESID 105 (L): CB 42.676 42.676 43.771 -1.095 RESID 105 (L): H 9.122 9.122 9.011 0.111 RESID 106 (R): N 111.747 111.747 114.476 -2.729 RESID 106 (R): HA 4.344 4.344 4.507 -0.163 RESID 106 (R): C 172.331 172.331 173.678 -1.347 RESID 106 (R): CA 55.556 55.556 55.316 0.240 RESID 106 (R): CB 33.157 33.157 32.509 0.648 RESID 106 (R): H 7.540 7.540 7.847 -0.307 RESID 107 (V): N 119.614 119.614 120.573 -0.959 RESID 107 (V): HA 4.839 4.839 4.329 0.510 RESID 107 (V): C 175.030 175.030 175.069 -0.039 RESID 107 (V): CA 60.719 60.719 60.956 -0.237 RESID 107 (V): CB 34.091 34.091 34.619 -0.528 RESID 107 (V): H 8.075 8.075 8.507 -0.432 N HA C CA CB H RESID 3 (V): -0.878 0.342 -0.312 -1.772 -0.213 0.273 RESID 4 (Q): -1.554 -0.222 0.587 -0.232 -1.270 -0.535 RESID 5 (V): 1.268 -0.726 1.083 2.177 -1.174 0.105 RESID 6 (V): -0.317 -0.191 0.658 1.119 0.619 0.482 RESID 7 (T): 1.654 -0.208 -0.701 1.570 -0.578 0.211 RESID 8 (L): 3.733 -0.218 0.347 0.736 -0.399 0.559 RESID 9 (A): 0.675 -0.208 -0.514 1.022 0.928 0.044 RESID 10 (A): -1.971 -0.240 1.433 0.300 0.304 -0.136 RESID 11 (G): -1.445 ----- -1.016 -1.159 ----- -0.285 RESID 12 (D): -2.740 -0.355 -0.339 -0.457 -2.105 0.046 RESID 13 (E): 0.912 -0.391 -0.566 -0.263 -0.606 0.084 RESID 14 (A): 0.099 -0.107 -0.406 0.606 1.605 0.329 RESID 15 (T): 5.091 -0.540 -0.524 -0.813 -1.778 2.414 RESID 16 (Y): -2.357 0.123 -1.979 -0.974 -0.858 -0.381 RESID 17 (P): ----- -0.076 -0.112 -0.177 -1.194 ----- RESID 18 (K): 0.599 0.075 -1.052 -1.434 0.162 0.121 RESID 19 (A): -6.513 -0.391 1.023 0.177 -0.388 -0.442 RESID 20 (G): -1.576 ----- ----- 0.289 ----- -0.065 RESID 21 (Q): -0.038 -0.017 -0.845 0.838 -1.396 0.153 RESID 22 (V): 1.684 0.047 0.648 -0.486 0.985 0.349 RESID 23 (A): 0.201 -0.291 -0.489 -0.490 -2.247 -0.436 RESID 24 (V): -2.389 -0.322 1.184 0.513 -1.525 -0.685 RESID 25 (V): -1.889 0.825 1.886 -1.025 -0.222 0.360 RESID 26 (H): -1.758 0.712 2.196 -0.471 2.791 -0.100 RESID 27 (Y): -5.471 0.741 -0.663 0.955 4.052 1.275 RESID 28 (T): -2.300 -0.181 -0.624 1.838 0.945 -0.280 RESID 29 (G): 4.702 ----- -1.655 0.379 ----- 0.884 RESID 30 (T): 1.911 0.458 2.057 -2.368 0.299 1.611 RESID 31 (L): -1.806 0.175 1.792 1.234 -1.102 -0.170 RESID 32 (A): 1.385 0.014 0.531 0.565 -0.492 0.587 RESID 33 (D): -1.499 -0.212 -0.132 -0.775 -0.596 -0.365 RESID 34 (G): 0.114 ----- 0.096 0.079 ----- 0.406 RESID 35 (K): 0.396 -0.265 0.066 1.242 -0.226 -0.005 RESID 36 (V): 1.297 0.246 1.608 -0.655 -0.024 0.185 RESID 37 (F): -3.196 0.311 0.085 -0.923 -1.630 -0.364 RESID 38 (D): -1.240 0.133 -1.127 -0.877 2.627 -2.052 RESID 39 (S): -2.583 -0.306 0.494 -0.731 -1.706 -0.454 RESID 40 (S): 4.769 -0.099 1.237 0.476 -0.756 -0.335 RESID 41 (R): 3.342 -0.234 0.650 0.816 0.199 -0.334 RESID 42 (T): -5.008 -0.162 0.112 -1.238 -0.352 -0.264 RESID 43 (R): -2.489 -0.240 1.382 2.686 0.855 -0.358 RESID 44 (G): -2.782 ----- -1.517 -0.299 ----- 0.106 RESID 45 (K): -2.446 0.154 -1.741 -0.278 1.305 -1.082 RESID 46 (P): ----- 0.585 -1.637 0.507 0.756 ----- RESID 47 (F): -0.042 0.125 -0.900 0.425 0.712 0.541 RESID 48 (R): 0.868 0.132 0.069 -0.577 1.158 -0.512 RESID 49 (F): 0.262 -0.079 -1.510 -0.424 0.704 -0.254 RESID 50 (T): 0.912 -0.297 -1.096 -0.454 -0.837 -0.316 RESID 51 (V): 2.195 -0.204 1.355 0.183 1.877 0.399 RESID 52 (G): 1.185 ----- 0.365 1.421 ----- 1.297 RESID 53 (R): -4.275 0.034 -1.363 -1.099 0.640 -0.339 RESID 54 (G): 3.904 ----- 1.012 1.612 ----- 0.183 RESID 55 (E): 0.456 -0.189 -1.014 0.279 0.761 0.723 RESID 56 (V): -6.753 -0.216 0.090 -2.400 2.706 -0.617 RESID 57 (I): -2.067 -0.467 0.273 1.693 -1.057 -0.713 RESID 58 (R): 1.779 0.159 0.227 0.660 1.603 0.098 RESID 59 (G): -5.477 ----- -0.752 0.728 ----- 0.914 RESID 60 (W): -1.777 -0.109 -1.336 0.293 0.633 -0.386 RESID 61 (D): 1.526 0.214 -0.203 0.542 0.778 -0.980 RESID 62 (E): -6.266 0.080 0.178 -0.355 0.512 0.177 RESID 63 (G): -0.420 ----- -1.618 0.005 ----- -0.761 RESID 64 (V): -2.087 0.053 -0.726 0.572 -0.769 0.313 RESID 65 (A): -5.750 0.066 -1.032 -0.374 -0.406 -1.251 RESID 66 (Q): -3.316 -0.232 0.159 0.169 1.111 -0.623 RESID 67 (M): 4.161 -0.030 -2.685 1.081 -0.944 0.131 RESID 68 (S): -6.879 0.300 1.963 -1.221 0.446 0.036 RESID 69 (V): -2.713 -0.465 -0.034 1.696 0.438 -0.712 RESID 70 (G): 2.982 ----- 0.443 -0.778 ----- 0.391 RESID 71 (Q): 3.780 -0.733 0.187 1.069 -1.866 0.714 RESID 72 (R): -1.455 0.508 1.701 -0.542 -0.285 -0.184 RESID 73 (A): 1.974 0.172 -0.118 -0.097 0.103 0.583 RESID 74 (K): 0.682 0.787 0.334 -0.636 -0.274 0.682 RESID 75 (L): -2.301 0.174 1.549 -0.693 -0.220 0.913 RESID 76 (V): -1.923 -0.243 2.303 1.412 -0.454 -0.029 RESID 77 (C): -0.492 -0.460 -0.409 3.455 -1.396 0.768 RESID 78 (S): 4.283 -0.061 -1.507 1.246 -0.348 0.002 RESID 79 (P): ----- 0.115 2.200 1.463 -0.414 ----- RESID 80 (D): -2.462 -0.090 -0.353 -0.430 -0.905 0.056 RESID 81 (Y): 4.469 -0.170 -0.109 1.160 -0.731 0.604 RESID 82 (A): 5.000 0.052 0.611 1.324 -1.465 0.335 RESID 83 (Y): 5.117 -0.171 0.168 4.004 1.611 1.900 RESID 84 (G): -0.983 ----- 0.007 0.271 ----- 0.325 RESID 85 (S): ----- -0.056 0.202 -1.464 0.061 ----- RESID 86 (R): -2.877 0.037 1.406 1.409 1.143 0.096 RESID 87 (G): -6.445 ----- -2.421 -0.457 ----- -0.353 RESID 88 (H): 3.833 0.067 -0.593 -1.482 -0.007 0.511 RESID 89 (P): ----- -0.377 ----- 0.853 0.608 ----- RESID 90 (G): ----- ----- 0.039 -0.468 ----- ----- RESID 91 (V): 0.264 -0.462 -1.246 0.669 1.462 0.484 RESID 92 (I): -0.267 -0.102 0.584 -1.841 -0.687 0.358 RESID 93 (P): ----- -0.077 ----- 0.856 -0.086 ----- RESID 94 (P): ----- -0.571 0.030 0.649 1.828 ----- RESID 95 (N): -1.064 -0.343 -0.153 0.014 0.950 -0.414 RESID 96 (A): -0.668 -0.303 0.646 1.960 -1.521 0.258 RESID 97 (T): 3.587 0.483 0.804 -0.937 0.069 0.066 RESID 98 (L): 2.772 0.322 0.343 -0.489 -0.465 0.086 RESID 99 (T): 0.384 0.195 -0.309 0.429 0.417 0.249 RESID 100 (F): -3.257 0.502 -2.009 -1.230 1.455 0.414 RESID 101 (D): 0.962 0.067 0.589 -1.040 -0.021 -0.329 RESID 102 (V): 6.831 -0.363 -1.565 1.604 0.787 0.872 RESID 103 (E): 2.777 0.030 0.154 -0.161 0.541 0.254 RESID 104 (L): 1.559 0.448 -1.371 -1.135 -0.619 -0.638 RESID 105 (L): 1.274 -0.254 1.366 1.396 -1.095 0.111 RESID 106 (R): -2.729 -0.163 -1.347 0.240 0.648 -0.307 RESID 107 (V): -0.959 0.510 -0.039 -0.237 -0.528 -0.432 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 97 Average Difference: 0.292 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 120 Average Difference: 0.023 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 103 Average Difference: 0.030 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 106 Average Difference: -0.175 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 92 Average Difference: -0.043 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 97 Average Difference: -0.074 +/- 0.637 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.311 0.218 RESID 2 (G): CA 45.354 45.354 44.975 0.379 RESID 3 (V): N 118.483 118.483 119.425 -0.942 RESID 3 (V): HA 4.960 4.960 4.952 0.008 RESID 3 (V): C 173.461 173.461 173.800 -0.339 RESID 3 (V): CA 59.148 59.148 60.428 -1.280 RESID 3 (V): CB 34.592 34.592 34.220 0.372 RESID 3 (V): H 7.648 7.648 7.380 0.268 RESID 4 (Q): N 127.234 127.234 127.192 0.042 RESID 4 (Q): HA 4.581 4.581 4.720 -0.139 RESID 4 (Q): C 174.306 174.306 173.835 0.471 RESID 4 (Q): CA 54.225 54.225 54.217 0.008 RESID 4 (Q): CB 31.167 31.167 32.869 -1.702 RESID 4 (Q): H 8.249 8.249 8.952 -0.703 RESID 5 (V): N 125.759 125.759 123.167 2.592 RESID 5 (V): HA 4.567 4.567 5.179 -0.612 RESID 5 (V): C 175.967 175.967 175.061 0.906 RESID 5 (V): CA 61.836 61.836 59.746 2.090 RESID 5 (V): CB 32.677 32.677 33.765 -1.088 RESID 5 (V): H 8.686 8.686 8.561 0.125 RESID 6 (V): N 130.778 130.778 131.299 -0.521 RESID 6 (V): HA 4.273 4.273 4.390 -0.117 RESID 6 (V): C 176.002 176.002 175.654 0.348 RESID 6 (V): CA 61.318 61.318 61.028 0.290 RESID 6 (V): CB 33.570 33.570 31.709 1.861 RESID 6 (V): H 9.349 9.349 9.033 0.316 RESID 7 (T): N 125.637 125.637 123.594 2.043 RESID 7 (T): HA 3.890 3.890 4.050 -0.160 RESID 7 (T): C 173.670 173.670 174.153 -0.483 RESID 7 (T): CA 66.707 66.707 65.057 1.650 RESID 7 (T): CB 68.545 68.545 69.098 -0.553 RESID 7 (T): H 8.977 8.977 8.776 0.201 RESID 8 (L): N 128.943 128.943 126.584 2.359 RESID 8 (L): HA 4.442 4.442 4.611 -0.169 RESID 8 (L): C 176.805 176.805 176.447 0.358 RESID 8 (L): CA 55.675 55.675 55.041 0.634 RESID 8 (L): CB 42.962 42.962 43.570 -0.608 RESID 8 (L): H 9.259 9.259 8.711 0.548 RESID 9 (A): N 122.590 122.590 121.689 0.901 RESID 9 (A): HA 4.464 4.464 4.662 -0.198 RESID 9 (A): C 175.507 175.507 176.013 -0.506 RESID 9 (A): CA 52.146 52.146 51.072 1.074 RESID 9 (A): CB 21.689 21.689 20.593 1.096 RESID 9 (A): H 8.184 8.184 7.923 0.261 RESID 10 (A): N 125.304 125.304 126.209 -0.905 RESID 10 (A): HA 4.087 4.087 4.125 -0.038 RESID 10 (A): C 178.701 178.701 176.854 1.847 RESID 10 (A): CA 53.174 53.174 52.926 0.248 RESID 10 (A): CB 19.651 19.651 19.395 0.256 RESID 10 (A): H 8.477 8.477 8.545 -0.068 RESID 11 (G): N 107.868 107.868 109.007 -1.139 RESID 11 (G): C 173.360 173.360 174.544 -1.184 RESID 11 (G): CA 44.119 44.119 45.210 -1.091 RESID 11 (G): H 8.526 8.526 8.004 0.522 RESID 12 (D): N 118.081 118.081 121.184 -3.103 RESID 12 (D): HA 4.164 4.164 4.480 -0.316 RESID 12 (D): C 176.548 176.548 176.768 -0.220 RESID 12 (D): CA 54.410 54.410 54.627 -0.217 RESID 12 (D): CB 39.421 39.421 41.358 -1.937 RESID 12 (D): H 8.060 8.060 8.188 -0.128 RESID 13 (E): N 114.503 114.503 114.722 -0.219 RESID 13 (E): HA 3.486 3.486 3.929 -0.443 RESID 13 (E): C 174.734 174.734 175.239 -0.505 RESID 13 (E): CA 57.388 57.388 57.654 -0.266 RESID 13 (E): CB 27.352 27.352 28.048 -0.696 RESID 13 (E): H 8.784 8.784 8.602 0.182 RESID 14 (A): N 118.545 118.545 119.123 -0.578 RESID 14 (A): HA 4.618 4.618 4.632 -0.014 RESID 14 (A): C 176.977 176.977 176.569 0.408 RESID 14 (A): CA 53.482 53.482 52.814 0.668 RESID 14 (A): CB 22.408 22.408 20.758 1.650 RESID 14 (A): H 8.340 8.340 8.055 0.285 RESID 15 (T): N 122.747 122.747 117.256 5.491 RESID 15 (T): HA 4.184 4.184 4.593 -0.409 RESID 15 (T): C 172.263 172.263 173.232 -0.969 RESID 15 (T): CA 61.843 61.843 62.073 -0.230 RESID 15 (T): CB 66.952 66.952 68.774 -1.822 RESID 15 (T): H 10.136 10.136 7.739 2.397 RESID 16 (Y): N 125.123 125.123 126.857 -1.734 RESID 16 (Y): HA 5.264 5.264 5.124 0.140 RESID 16 (Y): C 172.231 172.231 174.461 -2.230 RESID 16 (Y): CA 53.957 53.957 55.020 -1.062 RESID 16 (Y): CB 39.263 39.263 39.382 -0.118 RESID 16 (Y): H 8.079 8.079 8.442 -0.363 RESID 17 (P): HA 4.342 4.342 4.448 -0.106 RESID 17 (P): C 175.612 175.612 175.340 0.272 RESID 17 (P): CA 62.666 62.666 62.723 -0.057 RESID 17 (P): CB 31.510 31.510 32.528 -1.018 RESID 18 (K): N 124.035 124.035 120.639 3.396 RESID 18 (K): HA 4.395 4.395 4.498 -0.103 RESID 18 (K): C 175.708 175.708 176.050 -0.342 RESID 18 (K): CA 53.655 53.655 54.753 -1.098 RESID 18 (K): CB 34.005 34.005 34.712 -0.707 RESID 18 (K): H 8.493 8.493 8.456 0.037 RESID 19 (A): N 121.217 121.217 126.531 -5.314 RESID 19 (A): HA 3.825 3.825 4.073 -0.248 RESID 19 (A): C 179.360 179.360 178.475 0.885 RESID 19 (A): CA 53.439 53.439 53.434 0.006 RESID 19 (A): CB 17.655 17.655 18.495 -0.840 RESID 19 (A): H 8.181 8.181 8.631 -0.450 RESID 20 (G): N 110.511 110.511 111.810 -1.299 RESID 20 (G): CA 45.132 45.132 45.088 0.044 RESID 20 (G): H 8.970 8.970 9.212 -0.242 RESID 21 (Q): N 119.934 119.934 119.638 0.296 RESID 21 (Q): HA 4.502 4.502 4.577 -0.075 RESID 21 (Q): C 173.665 173.665 174.551 -0.886 RESID 21 (Q): CA 55.680 55.680 54.784 0.896 RESID 21 (Q): CB 30.357 30.357 31.703 -1.346 RESID 21 (Q): H 8.179 8.179 7.937 0.242 RESID 22 (V): N 121.184 121.184 119.644 1.540 RESID 22 (V): HA 4.321 4.321 4.514 -0.193 RESID 22 (V): C 175.231 175.231 174.804 0.427 RESID 22 (V): CA 61.564 61.564 61.431 0.133 RESID 22 (V): CB 32.961 32.961 31.797 1.164 RESID 22 (V): H 8.505 8.505 8.227 0.278 RESID 23 (A): N 128.534 128.534 129.107 -0.573 RESID 23 (A): HA 4.407 4.407 4.594 -0.187 RESID 23 (A): C 174.523 174.523 174.822 -0.299 RESID 23 (A): CA 50.295 50.295 50.939 -0.644 RESID 23 (A): CB 20.451 20.451 22.834 -2.383 RESID 23 (A): H 8.429 8.429 8.955 -0.526 RESID 24 (V): N 120.915 120.915 123.320 -2.405 RESID 24 (V): HA 4.630 4.630 4.795 -0.165 RESID 24 (V): C 176.193 176.193 175.091 1.102 RESID 24 (V): CA 61.229 61.229 60.760 0.469 RESID 24 (V): CB 31.649 31.649 33.050 -1.401 RESID 24 (V): H 7.749 7.749 8.319 -0.570 RESID 25 (V): N 117.581 117.581 119.183 -1.602 RESID 25 (V): HA 5.753 5.753 4.931 0.822 RESID 25 (V): C 175.625 175.625 173.712 1.913 RESID 25 (V): CA 58.022 58.022 58.824 -0.802 RESID 25 (V): CB 35.799 35.799 36.048 -0.249 RESID 25 (V): H 9.470 9.470 8.889 0.581 RESID 26 (H): N 119.004 119.004 120.421 -1.417 RESID 26 (H): HA 5.708 5.708 5.052 0.656 RESID 26 (H): C 176.486 176.486 174.805 1.681 RESID 26 (H): CA 54.616 54.616 54.546 0.070 RESID 26 (H): CB 35.532 35.532 32.075 3.457 RESID 26 (H): H 8.478 8.478 8.587 -0.109 RESID 27 (Y): N 117.362 117.362 122.418 -5.056 RESID 27 (Y): HA 6.388 6.388 5.718 0.670 RESID 27 (Y): C 173.969 173.969 174.586 -0.617 RESID 27 (Y): CA 56.104 56.104 55.389 0.715 RESID 27 (Y): CB 44.070 44.070 40.102 3.968 RESID 27 (Y): H 9.754 9.754 7.951 1.803 RESID 28 (T): N 116.185 116.185 120.310 -4.125 RESID 28 (T): HA 4.556 4.556 4.706 -0.150 RESID 28 (T): C 173.615 173.615 174.040 -0.425 RESID 28 (T): CA 63.145 63.145 61.450 1.695 RESID 28 (T): CB 72.780 72.780 71.779 1.000 RESID 28 (T): H 8.456 8.456 8.771 -0.315 RESID 29 (G): N 117.568 117.568 112.664 4.904 RESID 29 (G): C 171.481 171.481 172.942 -1.461 RESID 29 (G): CA 45.730 45.730 45.118 0.612 RESID 29 (G): H 9.447 9.447 8.779 0.668 RESID 30 (T): N 117.374 117.374 115.770 1.604 RESID 30 (T): HA 5.376 5.376 4.952 0.424 RESID 30 (T): C 175.178 175.178 173.191 1.987 RESID 30 (T): CA 59.426 59.426 61.675 -2.249 RESID 30 (T): CB 72.212 72.212 71.633 0.579 RESID 30 (T): H 9.227 9.227 7.397 1.830 RESID 31 (L): N 120.688 120.688 123.037 -2.349 RESID 31 (L): HA 4.649 4.649 4.596 0.053 RESID 31 (L): C 179.920 179.920 178.227 1.693 RESID 31 (L): CA 53.810 53.810 52.619 1.191 RESID 31 (L): CB 42.899 42.899 43.966 -1.067 RESID 31 (L): H 8.514 8.514 8.800 -0.286 RESID 32 (A): N 124.750 124.750 125.128 -0.378 RESID 32 (A): HA 4.070 4.070 4.037 0.033 RESID 32 (A): C 178.198 178.198 177.865 0.333 RESID 32 (A): CA 55.131 55.131 54.685 0.445 RESID 32 (A): CB 18.443 18.443 18.845 -0.402 RESID 32 (A): H 9.561 9.561 8.922 0.639 RESID 33 (D): N 114.354 114.354 117.028 -2.674 RESID 33 (D): HA 4.406 4.406 4.578 -0.172 RESID 33 (D): C 177.251 177.251 177.366 -0.115 RESID 33 (D): CA 53.385 53.385 54.197 -0.812 RESID 33 (D): CB 40.030 40.030 40.289 -0.259 RESID 33 (D): H 7.722 7.722 7.887 -0.165 RESID 34 (G): N 108.394 108.394 108.046 0.348 RESID 34 (G): C 174.171 174.171 174.513 -0.342 RESID 34 (G): CA 44.757 44.757 44.721 0.036 RESID 34 (G): H 8.201 8.201 7.796 0.405 RESID 35 (K): N 122.230 122.230 121.665 0.565 RESID 35 (K): HA 4.052 4.052 4.281 -0.229 RESID 35 (K): C 176.470 176.470 176.249 0.221 RESID 35 (K): CA 57.317 57.317 56.334 0.983 RESID 35 (K): CB 32.867 32.867 32.960 -0.093 RESID 35 (K): H 7.893 7.893 8.075 -0.182 RESID 36 (V): N 126.791 126.791 124.818 1.973 RESID 36 (V): HA 4.348 4.348 4.111 0.237 RESID 36 (V): C 177.051 177.051 175.383 1.668 RESID 36 (V): CA 62.220 62.220 62.381 -0.161 RESID 36 (V): CB 32.428 32.428 32.950 -0.522 RESID 36 (V): H 8.554 8.554 8.288 0.266 RESID 37 (F): N 123.931 123.931 126.557 -2.626 RESID 37 (F): HA 5.012 5.012 4.727 0.285 RESID 37 (F): C 174.494 174.494 175.280 -0.786 RESID 37 (F): CA 56.066 56.066 57.226 -1.160 RESID 37 (F): CB 40.607 40.607 41.319 -0.712 RESID 37 (F): H 8.161 8.161 8.482 -0.321 RESID 38 (D): N 118.725 118.725 122.136 -3.411 RESID 38 (D): HA 4.724 4.724 4.616 0.108 RESID 38 (D): C 174.312 174.312 175.471 -1.159 RESID 38 (D): CA 54.803 54.803 55.520 -0.717 RESID 38 (D): CB 44.024 44.024 41.600 2.424 RESID 38 (D): H 6.619 6.619 8.571 -1.952 RESID 39 (S): N 118.390 118.390 118.207 0.183 RESID 39 (S): HA 4.612 4.612 4.849 -0.237 RESID 39 (S): C 174.710 174.710 174.667 0.043 RESID 39 (S): CA 56.661 56.661 57.250 -0.589 RESID 39 (S): CB 64.577 64.577 65.641 -1.064 RESID 39 (S): H 8.027 8.027 8.434 -0.407 RESID 40 (S): N 123.658 123.658 120.980 2.678 RESID 40 (S): HA 4.190 4.190 4.339 -0.149 RESID 40 (S): C 176.725 176.725 175.468 1.257 RESID 40 (S): CA 60.977 60.977 60.389 0.588 RESID 40 (S): CB 61.868 61.868 63.184 -1.316 RESID 40 (S): H 8.106 8.106 8.596 -0.490 RESID 41 (R): N 123.343 123.343 119.094 4.249 RESID 41 (R): HA 3.540 3.540 3.785 -0.245 RESID 41 (R): C 179.389 179.389 177.914 1.475 RESID 41 (R): CA 59.159 59.159 57.788 1.371 RESID 41 (R): CB 29.044 29.044 28.905 0.139 RESID 41 (R): H 7.698 7.698 7.277 0.421 RESID 42 (T): N 111.923 111.923 112.689 -0.766 RESID 42 (T): HA 3.912 3.912 4.040 -0.128 RESID 42 (T): C 175.726 175.726 175.421 0.305 RESID 42 (T): CA 64.426 64.426 64.512 -0.086 RESID 42 (T): CB 68.193 68.193 68.480 -0.287 RESID 42 (T): H 7.216 7.216 7.983 -0.767 RESID 43 (R): N 118.233 118.233 117.822 0.411 RESID 43 (R): HA 4.323 4.323 4.445 -0.122 RESID 43 (R): C 177.438 177.438 176.368 1.070 RESID 43 (R): CA 57.424 57.424 55.912 1.512 RESID 43 (R): CB 31.451 31.451 31.724 -0.273 RESID 43 (R): H 7.059 7.059 7.564 -0.505 RESID 44 (G): N 106.057 106.057 108.049 -1.992 RESID 44 (G): C 173.575 173.575 174.369 -0.794 RESID 44 (G): CA 45.915 45.915 45.084 0.832 RESID 44 (G): H 7.674 7.674 7.711 -0.037 RESID 45 (K): N 118.236 118.236 120.579 -2.343 RESID 45 (K): HA 4.926 4.926 4.848 0.078 RESID 45 (K): C 172.669 172.669 174.653 -1.984 RESID 45 (K): CA 53.059 53.059 52.851 0.208 RESID 45 (K): CB 34.860 34.860 32.919 1.941 RESID 45 (K): H 7.296 7.296 7.783 -0.487 RESID 46 (P): HA 3.915 3.915 4.046 -0.131 RESID 46 (P): C 174.215 174.215 175.947 -1.732 RESID 46 (P): CA 62.586 62.586 62.256 0.330 RESID 46 (P): CB 32.569 32.569 31.836 0.733 RESID 47 (F): N 123.712 123.712 123.726 -0.014 RESID 47 (F): HA 4.851 4.851 4.709 0.142 RESID 47 (F): C 172.892 172.892 174.109 -1.217 RESID 47 (F): CA 56.991 56.991 57.298 -0.307 RESID 47 (F): CB 43.021 43.021 41.398 1.623 RESID 47 (F): H 9.201 9.201 8.753 0.448 RESID 48 (R): N 125.619 125.619 125.660 -0.041 RESID 48 (R): HA 5.456 5.456 5.446 0.010 RESID 48 (R): C 174.532 174.532 174.791 -0.259 RESID 48 (R): CA 53.663 53.663 54.397 -0.734 RESID 48 (R): CB 33.693 33.693 32.086 1.607 RESID 48 (R): H 7.440 7.440 8.142 -0.702 RESID 49 (F): N 117.234 117.234 118.914 -1.680 RESID 49 (F): HA 4.659 4.659 4.862 -0.203 RESID 49 (F): C 171.727 171.727 173.270 -1.543 RESID 49 (F): CA 55.946 55.946 56.498 -0.552 RESID 49 (F): CB 41.513 41.513 40.880 0.633 RESID 49 (F): H 8.304 8.304 8.590 -0.286 RESID 50 (T): N 119.365 119.365 118.023 1.342 RESID 50 (T): HA 4.334 4.334 4.814 -0.480 RESID 50 (T): C 174.289 174.289 174.813 -0.524 RESID 50 (T): CA 62.216 62.216 61.843 0.373 RESID 50 (T): CB 67.757 67.757 69.249 -1.492 RESID 50 (T): H 8.734 8.734 8.552 0.182 RESID 51 (V): N 130.756 130.756 124.841 5.915 RESID 51 (V): HA 3.708 3.708 4.169 -0.461 RESID 51 (V): C 177.542 177.542 175.597 1.945 RESID 51 (V): CA 64.419 64.419 63.181 1.238 RESID 51 (V): CB 31.663 31.663 30.325 1.338 RESID 51 (V): H 8.907 8.907 8.284 0.623 RESID 52 (G): N 116.129 116.129 115.151 0.978 RESID 52 (G): C 175.147 175.147 174.683 0.464 RESID 52 (G): CA 46.250 46.250 44.699 1.551 RESID 52 (G): H 9.582 9.582 8.329 1.253 RESID 53 (R): N 117.920 117.920 121.399 -3.479 RESID 53 (R): HA 4.619 4.619 4.547 0.072 RESID 53 (R): C 176.286 176.286 177.503 -1.217 RESID 53 (R): CA 54.222 54.222 55.215 -0.993 RESID 53 (R): CB 31.656 31.656 30.899 0.757 RESID 53 (R): H 7.971 7.971 8.200 -0.229 RESID 54 (G): N 112.121 112.121 108.312 3.809 RESID 54 (G): C 175.719 175.719 174.557 1.162 RESID 54 (G): CA 46.711 46.711 45.115 1.596 RESID 54 (G): H 8.908 8.908 8.728 0.180 RESID 55 (E): N 119.450 119.450 118.735 0.715 RESID 55 (E): HA 4.110 4.110 4.438 -0.328 RESID 55 (E): C 175.466 175.466 176.369 -0.903 RESID 55 (E): CA 57.513 57.513 56.876 0.637 RESID 55 (E): CB 30.838 30.838 30.061 0.777 RESID 55 (E): H 9.254 9.254 8.528 0.726 RESID 56 (V): N 108.923 108.923 114.778 -5.855 RESID 56 (V): HA 4.179 4.179 4.419 -0.240 RESID 56 (V): C 175.156 175.156 174.559 0.597 RESID 56 (V): CA 57.578 57.578 59.967 -2.389 RESID 56 (V): CB 35.813 35.813 33.619 2.194 RESID 56 (V): H 6.826 6.826 7.315 -0.489 RESID 57 (I): N 111.592 111.592 113.576 -1.984 RESID 57 (I): HA 3.800 3.800 4.286 -0.486 RESID 57 (I): C 177.148 177.148 176.673 0.475 RESID 57 (I): CA 61.852 61.852 59.650 2.202 RESID 57 (I): CB 38.236 38.236 39.530 -1.294 RESID 57 (I): H 7.224 7.224 7.900 -0.676 RESID 58 (R): N 124.810 124.810 123.284 1.526 RESID 58 (R): HA 4.074 4.074 3.944 0.130 RESID 58 (R): C 178.934 178.934 178.749 0.185 RESID 58 (R): CA 59.827 59.827 59.601 0.226 RESID 58 (R): CB 30.907 30.907 29.690 1.217 RESID 58 (R): H 8.722 8.722 8.599 0.123 RESID 59 (G): N 101.886 101.886 107.315 -5.429 RESID 59 (G): C 175.368 175.368 176.119 -0.751 RESID 59 (G): CA 47.926 47.926 47.273 0.652 RESID 59 (G): H 9.330 9.330 8.362 0.968 RESID 60 (W): N 119.582 119.582 121.172 -1.590 RESID 60 (W): HA 4.329 4.329 4.447 -0.118 RESID 60 (W): C 177.247 177.247 178.547 -1.300 RESID 60 (W): CA 59.463 59.463 59.160 0.303 RESID 60 (W): CB 29.228 29.228 28.614 0.614 RESID 60 (W): H 7.419 7.419 7.802 -0.383 RESID 61 (D): N 121.099 121.099 120.508 0.591 RESID 61 (D): HA 4.727 4.727 4.509 0.218 RESID 61 (D): C 178.796 178.796 178.849 -0.053 RESID 61 (D): CA 58.373 58.373 57.800 0.573 RESID 61 (D): CB 41.372 41.372 40.596 0.776 RESID 61 (D): H 7.361 7.361 8.433 -1.072 RESID 62 (E): N 113.092 113.092 119.397 -6.305 RESID 62 (E): HA 4.181 4.181 4.158 0.023 RESID 62 (E): C 179.414 179.414 179.354 0.060 RESID 62 (E): CA 58.466 58.466 59.433 -0.967 RESID 62 (E): CB 30.332 30.332 29.572 0.760 RESID 62 (E): H 8.347 8.347 8.262 0.085 RESID 63 (G): N 108.077 108.077 108.627 -0.550 RESID 63 (G): C 175.101 175.101 176.707 -1.606 RESID 63 (G): CA 47.121 47.121 47.282 -0.161 RESID 63 (G): H 7.896 7.896 8.624 -0.728 RESID 64 (V): N 120.637 120.637 122.362 -1.725 RESID 64 (V): HA 3.760 3.760 3.941 -0.181 RESID 64 (V): C 177.196 177.196 177.988 -0.792 RESID 64 (V): CA 65.704 65.704 64.254 1.450 RESID 64 (V): CB 31.000 31.000 31.238 -0.238 RESID 64 (V): H 8.816 8.816 8.397 0.419 RESID 65 (A): N 116.848 116.848 122.839 -5.991 RESID 65 (A): HA 4.177 4.177 4.110 0.067 RESID 65 (A): C 177.710 177.710 178.178 -0.468 RESID 65 (A): CA 54.165 54.165 54.657 -0.492 RESID 65 (A): CB 18.466 18.466 18.900 -0.434 RESID 65 (A): H 6.552 6.552 7.833 -1.281 RESID 66 (Q): N 112.649 112.649 114.938 -2.289 RESID 66 (Q): HA 4.334 4.334 4.514 -0.180 RESID 66 (Q): C 175.697 175.697 175.554 0.143 RESID 66 (Q): CA 55.488 55.488 55.487 0.001 RESID 66 (Q): CB 30.108 30.108 29.001 1.107 RESID 66 (Q): H 7.134 7.134 8.024 -0.890 RESID 67 (M): N 122.493 122.493 119.667 2.826 RESID 67 (M): HA 4.816 4.816 4.926 -0.110 RESID 67 (M): C 171.954 171.954 174.369 -2.415 RESID 67 (M): CA 55.001 55.001 54.125 0.876 RESID 67 (M): CB 35.886 35.886 36.762 -0.876 RESID 67 (M): H 7.851 7.851 7.814 0.037 RESID 68 (S): N 107.708 107.708 113.840 -6.132 RESID 68 (S): HA 4.885 4.885 4.577 0.308 RESID 68 (S): C 176.173 176.173 174.326 1.847 RESID 68 (S): CA 54.627 54.627 56.041 -1.414 RESID 68 (S): CB 65.918 65.918 64.911 1.007 RESID 68 (S): H 8.108 8.108 8.146 -0.038 RESID 69 (V): N 120.074 120.074 122.383 -2.309 RESID 69 (V): HA 3.067 3.067 3.589 -0.522 RESID 69 (V): C 176.552 176.552 176.856 -0.304 RESID 69 (V): CA 67.002 67.002 64.922 2.080 RESID 69 (V): CB 31.681 31.681 30.792 0.889 RESID 69 (V): H 7.515 7.515 8.121 -0.606 RESID 70 (G): N 116.701 116.701 113.935 2.766 RESID 70 (G): C 173.809 173.809 173.400 0.409 RESID 70 (G): CA 44.335 44.335 45.190 -0.855 RESID 70 (G): H 8.870 8.870 8.381 0.489 RESID 71 (Q): N 123.501 123.501 119.967 3.534 RESID 71 (Q): HA 4.121 4.121 4.770 -0.649 RESID 71 (Q): C 174.178 174.178 174.067 0.111 RESID 71 (Q): CA 55.600 55.600 54.716 0.884 RESID 71 (Q): CB 30.488 30.488 32.051 -1.563 RESID 71 (Q): H 8.669 8.669 7.934 0.735 RESID 72 (R): N 124.017 124.017 125.334 -1.317 RESID 72 (R): HA 5.578 5.578 5.341 0.237 RESID 72 (R): C 175.528 175.528 174.048 1.480 RESID 72 (R): CA 53.827 53.827 54.236 -0.409 RESID 72 (R): CB 33.646 33.646 34.010 -0.364 RESID 72 (R): H 8.636 8.636 8.745 -0.109 RESID 73 (A): N 130.252 130.252 128.103 2.149 RESID 73 (A): HA 5.175 5.175 4.962 0.213 RESID 73 (A): C 174.432 174.432 174.734 -0.302 RESID 73 (A): CA 50.938 50.938 51.408 -0.470 RESID 73 (A): CB 23.525 23.525 23.244 0.281 RESID 73 (A): H 9.802 9.802 9.183 0.619 RESID 74 (K): N 119.717 119.717 119.499 0.218 RESID 74 (K): HA 5.356 5.356 4.521 0.835 RESID 74 (K): C 175.189 175.189 174.942 0.247 RESID 74 (K): CA 54.725 54.725 55.923 -1.198 RESID 74 (K): CB 33.942 33.942 34.248 -0.306 RESID 74 (K): H 9.201 9.201 8.278 0.923 RESID 75 (L): N 125.450 125.450 128.231 -2.781 RESID 75 (L): HA 5.272 5.272 5.030 0.242 RESID 75 (L): C 176.418 176.418 175.129 1.289 RESID 75 (L): CA 53.268 53.268 53.740 -0.472 RESID 75 (L): CB 43.546 43.546 43.637 -0.091 RESID 75 (L): H 9.574 9.574 8.624 0.950 RESID 76 (V): N 126.441 126.441 128.452 -2.011 RESID 76 (V): HA 4.704 4.704 5.158 -0.454 RESID 76 (V): C 177.045 177.045 174.779 2.266 RESID 76 (V): CA 62.353 62.353 60.764 1.589 RESID 76 (V): CB 32.334 32.334 32.792 -0.458 RESID 76 (V): H 9.124 9.124 8.931 0.193 RESID 77 (C): N 126.617 126.617 126.077 0.540 RESID 77 (C): HA 4.996 4.996 5.539 -0.543 RESID 77 (C): C 173.221 173.221 173.532 -0.311 RESID 77 (C): CA 57.753 57.753 55.416 2.337 RESID 77 (C): CB 29.787 29.787 31.859 -2.072 RESID 77 (C): H 9.649 9.649 8.930 0.719 RESID 78 (S): N 120.981 120.981 116.346 4.635 RESID 78 (S): HA 4.658 4.658 4.721 -0.063 RESID 78 (S): C 172.804 172.804 174.347 -1.543 RESID 78 (S): CA 58.055 58.055 56.861 1.194 RESID 78 (S): CB 62.088 62.088 63.547 -1.459 RESID 78 (S): H 8.649 8.649 8.356 0.293 RESID 79 (P): HA 4.387 4.387 4.351 0.036 RESID 79 (P): C 179.963 179.963 177.886 2.077 RESID 79 (P): CA 66.459 66.459 65.182 1.277 RESID 79 (P): CB 31.261 31.261 31.770 -0.509 RESID 80 (D): N 115.842 115.842 118.195 -2.353 RESID 80 (D): HA 4.361 4.361 4.422 -0.061 RESID 80 (D): C 176.421 176.421 176.235 0.186 RESID 80 (D): CA 56.142 56.142 56.320 -0.178 RESID 80 (D): CB 39.358 39.358 40.496 -1.138 RESID 80 (D): H 8.806 8.806 8.680 0.126 RESID 81 (Y): N 122.100 122.100 117.055 5.045 RESID 81 (Y): HA 4.338 4.338 4.538 -0.200 RESID 81 (Y): C 173.349 173.349 173.703 -0.354 RESID 81 (Y): CA 57.877 57.877 56.472 1.405 RESID 81 (Y): CB 38.114 38.114 38.600 -0.486 RESID 81 (Y): H 8.176 8.176 7.547 0.629 RESID 82 (A): N 125.509 125.509 120.800 4.709 RESID 82 (A): HA 4.376 4.376 4.302 0.074 RESID 82 (A): C 175.937 175.937 175.811 0.126 RESID 82 (A): CA 52.187 52.187 50.963 1.224 RESID 82 (A): CB 18.889 18.889 20.285 -1.395 RESID 82 (A): H 7.762 7.762 7.397 0.365 RESID 83 (Y): N 122.420 122.420 117.419 5.001 RESID 83 (Y): HA 4.533 4.533 4.513 0.020 RESID 83 (Y): C 176.565 176.565 175.916 0.649 RESID 83 (Y): CA 59.098 59.098 55.512 3.586 RESID 83 (Y): CB 38.043 38.043 36.524 1.519 RESID 83 (Y): H 9.456 9.456 7.621 1.835 RESID 84 (G): N 108.224 108.224 108.973 -0.749 RESID 84 (G): C 175.473 175.473 175.755 -0.282 RESID 84 (G): CA 46.650 46.650 46.085 0.565 RESID 84 (G): H 8.547 8.547 8.119 0.428 RESID 85 (S): HA 4.160 4.160 4.174 -0.014 RESID 85 (S): C 176.922 176.922 176.424 0.498 RESID 85 (S): CA 60.148 60.148 61.683 -1.535 RESID 85 (S): CB 62.896 62.896 62.923 -0.027 RESID 86 (R): N 120.244 120.244 121.859 -1.615 RESID 86 (R): HA 4.182 4.182 4.128 0.054 RESID 86 (R): C 179.197 179.197 177.419 1.778 RESID 86 (R): CA 57.775 57.775 57.638 0.137 RESID 86 (R): CB 31.076 31.076 30.472 0.604 RESID 86 (R): H 8.271 8.271 8.329 -0.058 RESID 87 (G): N 103.692 103.692 106.816 -3.124 RESID 87 (G): C 171.392 171.392 173.450 -2.058 RESID 87 (G): CA 44.843 44.843 45.027 -0.184 RESID 87 (G): H 7.310 7.310 7.602 -0.292 RESID 88 (H): N 121.475 121.475 117.715 3.760 RESID 88 (H): HA 5.031 5.031 4.963 0.068 RESID 88 (H): C 172.580 172.580 173.097 -0.517 RESID 88 (H): CA 52.993 52.993 54.553 -1.560 RESID 88 (H): CB 32.780 32.780 32.931 -0.152 RESID 88 (H): H 8.710 8.710 8.166 0.544 RESID 89 (P): HA 4.089 4.089 4.466 -0.377 RESID 89 (P): CA 65.056 65.056 64.217 0.839 RESID 89 (P): CB 31.815 31.815 31.228 0.587 RESID 90 (G): C 174.040 174.040 174.030 0.010 RESID 90 (G): CA 45.182 45.182 45.512 -0.330 RESID 91 (V): N 119.243 119.243 118.518 0.725 RESID 91 (V): HA 4.118 4.118 4.609 -0.491 RESID 91 (V): C 174.478 174.478 175.831 -1.353 RESID 91 (V): CA 64.294 64.294 63.732 0.562 RESID 91 (V): CB 35.916 35.916 34.712 1.204 RESID 91 (V): H 8.206 8.206 7.801 0.405 RESID 92 (I): N 119.119 119.119 119.672 -0.553 RESID 92 (I): HA 4.466 4.466 4.547 -0.081 RESID 92 (I): C 174.440 174.440 173.931 0.509 RESID 92 (I): CA 56.215 56.215 58.089 -1.874 RESID 92 (I): CB 40.820 40.820 41.369 -0.549 RESID 92 (I): H 8.366 8.366 8.023 0.343 RESID 93 (P): HA 4.676 4.676 4.757 -0.081 RESID 93 (P): CA 62.002 62.002 61.153 0.849 RESID 93 (P): CB 31.192 31.192 31.303 -0.111 RESID 94 (P): HA 3.691 3.691 4.259 -0.568 RESID 94 (P): C 176.019 176.019 175.986 0.033 RESID 94 (P): CA 63.639 63.639 63.007 0.632 RESID 94 (P): CB 33.189 33.189 31.352 1.837 RESID 95 (N): N 116.901 116.901 117.927 -1.026 RESID 95 (N): HA 3.885 3.885 4.229 -0.344 RESID 95 (N): C 173.385 173.385 173.546 -0.161 RESID 95 (N): CA 54.406 54.406 54.395 0.011 RESID 95 (N): CB 37.300 37.300 36.366 0.934 RESID 95 (N): H 8.160 8.160 8.567 -0.407 RESID 96 (A): N 121.349 121.349 122.526 -1.177 RESID 96 (A): HA 4.340 4.340 4.612 -0.272 RESID 96 (A): C 177.043 177.043 176.593 0.450 RESID 96 (A): CA 52.634 52.634 50.778 1.856 RESID 96 (A): CB 20.669 20.669 22.104 -1.435 RESID 96 (A): H 7.767 7.767 7.536 0.231 RESID 97 (T): N 121.606 121.606 117.943 3.663 RESID 97 (T): HA 4.594 4.594 4.255 0.339 RESID 97 (T): C 175.012 175.012 174.475 0.537 RESID 97 (T): CA 63.269 63.269 63.999 -0.730 RESID 97 (T): CB 69.280 69.280 69.015 0.265 RESID 97 (T): H 8.451 8.451 8.404 0.047 RESID 98 (L): N 128.165 128.165 124.517 3.648 RESID 98 (L): HA 4.839 4.839 4.645 0.194 RESID 98 (L): C 175.060 175.060 175.189 -0.129 RESID 98 (L): CA 53.303 53.303 54.010 -0.707 RESID 98 (L): CB 45.999 45.999 45.957 0.042 RESID 98 (L): H 8.568 8.568 8.640 -0.072 RESID 99 (T): N 117.629 117.629 117.357 0.272 RESID 99 (T): HA 5.217 5.217 5.034 0.183 RESID 99 (T): C 173.189 173.189 173.444 -0.255 RESID 99 (T): CA 61.960 61.960 61.613 0.347 RESID 99 (T): CB 69.970 69.970 69.281 0.689 RESID 99 (T): H 8.275 8.275 8.455 -0.180 RESID 100 (F): N 123.058 123.058 126.522 -3.464 RESID 100 (F): HA 5.602 5.602 5.195 0.407 RESID 100 (F): C 173.902 173.902 176.180 -2.278 RESID 100 (F): CA 55.638 55.638 56.700 -1.062 RESID 100 (F): CB 42.687 42.687 40.861 1.826 RESID 100 (F): H 9.451 9.451 9.328 0.123 RESID 101 (D): N 125.593 125.593 125.980 -0.387 RESID 101 (D): HA 5.063 5.063 4.935 0.128 RESID 101 (D): C 176.641 176.641 175.965 0.676 RESID 101 (D): CA 53.325 53.325 55.824 -2.499 RESID 101 (D): CB 41.970 41.970 41.359 0.611 RESID 101 (D): H 8.813 8.813 8.918 -0.105 RESID 102 (V): N 127.441 127.441 124.440 3.001 RESID 102 (V): HA 5.001 5.001 4.896 0.105 RESID 102 (V): C 172.994 172.994 174.557 -1.563 RESID 102 (V): CA 61.143 61.143 61.047 0.096 RESID 102 (V): CB 35.199 35.199 34.156 1.043 RESID 102 (V): H 9.562 9.562 8.942 0.620 RESID 103 (E): N 127.690 127.690 127.672 0.018 RESID 103 (E): HA 5.294 5.294 5.191 0.103 RESID 103 (E): C 175.255 175.255 175.207 0.048 RESID 103 (E): CA 53.860 53.860 54.212 -0.352 RESID 103 (E): CB 33.796 33.796 33.444 0.352 RESID 103 (E): H 9.073 9.073 8.745 0.328 RESID 104 (L): N 127.496 127.496 128.527 -1.031 RESID 104 (L): HA 4.649 4.649 4.187 0.462 RESID 104 (L): C 174.583 174.583 175.655 -1.072 RESID 104 (L): CA 54.245 54.245 55.869 -1.624 RESID 104 (L): CB 41.304 41.304 41.838 -0.534 RESID 104 (L): H 8.392 8.392 8.969 -0.577 RESID 105 (L): N 129.426 129.426 127.522 1.904 RESID 105 (L): HA 4.190 4.190 4.422 -0.232 RESID 105 (L): C 177.789 177.789 176.832 0.957 RESID 105 (L): CA 57.198 57.198 55.188 2.010 RESID 105 (L): CB 42.676 42.676 43.150 -0.474 RESID 105 (L): H 9.122 9.122 9.008 0.114 RESID 106 (R): N 111.747 111.747 114.402 -2.655 RESID 106 (R): HA 4.344 4.344 4.507 -0.163 RESID 106 (R): C 172.331 172.331 173.359 -1.028 RESID 106 (R): CA 55.556 55.556 55.369 0.187 RESID 106 (R): CB 33.157 33.157 32.820 0.337 RESID 106 (R): H 7.540 7.540 7.964 -0.424 RESID 107 (V): N 119.614 119.614 120.409 -0.795 RESID 107 (V): HA 4.839 4.839 4.324 0.515 RESID 107 (V): C 175.030 175.030 174.039 0.991 RESID 107 (V): CA 60.719 60.719 60.187 0.532 RESID 107 (V): CB 34.091 34.091 34.331 -0.240 RESID 107 (V): H 8.075 8.075 8.473 -0.398 N HA C CA CB H RESID 3 (V): -0.942 0.008 -0.339 -1.280 0.372 0.268 RESID 4 (Q): 0.042 -0.139 0.471 0.008 -1.702 -0.703 RESID 5 (V): 2.592 -0.612 0.906 2.090 -1.088 0.125 RESID 6 (V): -0.521 -0.117 0.348 0.290 1.861 0.316 RESID 7 (T): 2.043 -0.160 -0.483 1.650 -0.553 0.201 RESID 8 (L): 2.359 -0.169 0.358 0.634 -0.608 0.548 RESID 9 (A): 0.901 -0.198 -0.506 1.074 1.096 0.261 RESID 10 (A): -0.905 -0.038 1.847 0.248 0.256 -0.068 RESID 11 (G): -1.139 ----- -1.184 -1.091 ----- 0.522 RESID 12 (D): -3.103 -0.316 -0.220 -0.217 -1.937 -0.128 RESID 13 (E): -0.219 -0.443 -0.505 -0.266 -0.696 0.182 RESID 14 (A): -0.578 -0.014 0.408 0.668 1.650 0.285 RESID 15 (T): 5.491 -0.409 -0.969 -0.230 -1.822 2.397 RESID 16 (Y): -1.734 0.140 -2.230 -1.062 -0.118 -0.363 RESID 17 (P): ----- -0.106 0.272 -0.057 -1.018 ----- RESID 18 (K): 3.396 -0.103 -0.342 -1.098 -0.707 0.037 RESID 19 (A): -5.314 -0.248 0.885 0.006 -0.840 -0.450 RESID 20 (G): -1.299 ----- ----- 0.044 ----- -0.242 RESID 21 (Q): 0.296 -0.075 -0.886 0.896 -1.346 0.242 RESID 22 (V): 1.540 -0.193 0.427 0.133 1.164 0.278 RESID 23 (A): -0.573 -0.187 -0.299 -0.644 -2.383 -0.526 RESID 24 (V): -2.405 -0.165 1.102 0.469 -1.401 -0.570 RESID 25 (V): -1.602 0.822 1.913 -0.802 -0.249 0.581 RESID 26 (H): -1.417 0.656 1.681 0.070 3.457 -0.109 RESID 27 (Y): -5.056 0.670 -0.617 0.715 3.968 1.803 RESID 28 (T): -4.125 -0.150 -0.425 1.695 1.000 -0.315 RESID 29 (G): 4.904 ----- -1.461 0.612 ----- 0.668 RESID 30 (T): 1.604 0.424 1.987 -2.249 0.579 1.830 RESID 31 (L): -2.349 0.053 1.693 1.191 -1.067 -0.286 RESID 32 (A): -0.378 0.033 0.333 0.445 -0.402 0.639 RESID 33 (D): -2.674 -0.172 -0.115 -0.812 -0.259 -0.165 RESID 34 (G): 0.348 ----- -0.342 0.036 ----- 0.405 RESID 35 (K): 0.565 -0.229 0.221 0.983 -0.093 -0.182 RESID 36 (V): 1.973 0.237 1.668 -0.161 -0.522 0.266 RESID 37 (F): -2.626 0.285 -0.786 -1.160 -0.712 -0.321 RESID 38 (D): -3.411 0.108 -1.159 -0.717 2.424 -1.952 RESID 39 (S): 0.183 -0.237 0.043 -0.589 -1.064 -0.407 RESID 40 (S): 2.678 -0.149 1.257 0.588 -1.316 -0.490 RESID 41 (R): 4.249 -0.245 1.475 1.371 0.139 0.421 RESID 42 (T): -0.766 -0.128 0.305 -0.086 -0.287 -0.767 RESID 43 (R): 0.411 -0.122 1.070 1.512 -0.273 -0.505 RESID 44 (G): -1.992 ----- -0.794 0.832 ----- -0.037 RESID 45 (K): -2.343 0.078 -1.984 0.208 1.941 -0.487 RESID 46 (P): ----- -0.131 -1.732 0.330 0.733 ----- RESID 47 (F): -0.014 0.142 -1.217 -0.307 1.623 0.448 RESID 48 (R): -0.041 0.010 -0.259 -0.734 1.607 -0.702 RESID 49 (F): -1.680 -0.203 -1.543 -0.552 0.633 -0.286 RESID 50 (T): 1.342 -0.480 -0.524 0.373 -1.492 0.182 RESID 51 (V): 5.915 -0.461 1.945 1.238 1.338 0.623 RESID 52 (G): 0.978 ----- 0.464 1.551 ----- 1.253 RESID 53 (R): -3.479 0.072 -1.217 -0.993 0.757 -0.229 RESID 54 (G): 3.809 ----- 1.162 1.596 ----- 0.180 RESID 55 (E): 0.715 -0.328 -0.903 0.637 0.777 0.726 RESID 56 (V): -5.855 -0.240 0.597 -2.389 2.194 -0.489 RESID 57 (I): -1.984 -0.486 0.475 2.202 -1.294 -0.676 RESID 58 (R): 1.526 0.130 0.185 0.226 1.217 0.123 RESID 59 (G): -5.429 ----- -0.751 0.652 ----- 0.968 RESID 60 (W): -1.590 -0.118 -1.300 0.303 0.614 -0.383 RESID 61 (D): 0.591 0.218 -0.053 0.573 0.776 -1.072 RESID 62 (E): -6.305 0.023 0.060 -0.967 0.760 0.085 RESID 63 (G): -0.550 ----- -1.606 -0.161 ----- -0.728 RESID 64 (V): -1.725 -0.181 -0.792 1.450 -0.238 0.419 RESID 65 (A): -5.991 0.067 -0.468 -0.492 -0.434 -1.281 RESID 66 (Q): -2.289 -0.180 0.143 0.001 1.107 -0.890 RESID 67 (M): 2.826 -0.110 -2.415 0.876 -0.876 0.037 RESID 68 (S): -6.132 0.308 1.847 -1.414 1.007 -0.038 RESID 69 (V): -2.309 -0.522 -0.304 2.080 0.889 -0.606 RESID 70 (G): 2.766 ----- 0.409 -0.855 ----- 0.489 RESID 71 (Q): 3.534 -0.649 0.111 0.884 -1.563 0.735 RESID 72 (R): -1.317 0.237 1.480 -0.409 -0.364 -0.109 RESID 73 (A): 2.149 0.213 -0.302 -0.470 0.281 0.619 RESID 74 (K): 0.218 0.835 0.247 -1.198 -0.306 0.923 RESID 75 (L): -2.781 0.242 1.289 -0.472 -0.091 0.950 RESID 76 (V): -2.011 -0.454 2.266 1.589 -0.458 0.193 RESID 77 (C): 0.540 -0.543 -0.311 2.337 -2.072 0.719 RESID 78 (S): 4.635 -0.063 -1.543 1.194 -1.459 0.293 RESID 79 (P): ----- 0.036 2.077 1.277 -0.509 ----- RESID 80 (D): -2.353 -0.061 0.186 -0.178 -1.138 0.126 RESID 81 (Y): 5.045 -0.200 -0.354 1.405 -0.486 0.629 RESID 82 (A): 4.709 0.074 0.126 1.224 -1.395 0.365 RESID 83 (Y): 5.001 0.020 0.649 3.586 1.519 1.835 RESID 84 (G): -0.749 ----- -0.282 0.565 ----- 0.428 RESID 85 (S): ----- -0.014 0.498 -1.535 -0.027 ----- RESID 86 (R): -1.615 0.054 1.778 0.137 0.604 -0.058 RESID 87 (G): -3.124 ----- -2.058 -0.184 ----- -0.292 RESID 88 (H): 3.760 0.068 -0.517 -1.560 -0.152 0.544 RESID 89 (P): ----- -0.377 ----- 0.839 0.587 ----- RESID 90 (G): ----- ----- 0.010 -0.330 ----- ----- RESID 91 (V): 0.725 -0.491 -1.353 0.562 1.204 0.405 RESID 92 (I): -0.553 -0.081 0.509 -1.874 -0.549 0.343 RESID 93 (P): ----- -0.081 ----- 0.849 -0.111 ----- RESID 94 (P): ----- -0.568 0.033 0.632 1.837 ----- RESID 95 (N): -1.026 -0.344 -0.161 0.011 0.934 -0.407 RESID 96 (A): -1.177 -0.272 0.450 1.856 -1.435 0.231 RESID 97 (T): 3.663 0.339 0.537 -0.730 0.265 0.047 RESID 98 (L): 3.648 0.194 -0.129 -0.707 0.042 -0.072 RESID 99 (T): 0.272 0.183 -0.255 0.347 0.689 -0.180 RESID 100 (F): -3.464 0.407 -2.278 -1.062 1.826 0.123 RESID 101 (D): -0.387 0.128 0.676 -2.499 0.611 -0.105 RESID 102 (V): 3.001 0.105 -1.563 0.096 1.043 0.620 RESID 103 (E): 0.018 0.103 0.048 -0.352 0.352 0.328 RESID 104 (L): -1.031 0.462 -1.072 -1.624 -0.534 -0.577 RESID 105 (L): 1.904 -0.232 0.957 2.010 -0.474 0.114 RESID 106 (R): -2.655 -0.163 -1.028 0.187 0.337 -0.424 RESID 107 (V): -0.795 0.515 0.991 0.532 -0.240 -0.398 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 97 Average Difference: 0.196 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 120 Average Difference: 0.023 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 103 Average Difference: 0.008 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 106 Average Difference: -0.174 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 92 Average Difference: -0.086 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 97 Average Difference: -0.096 +/- 0.653 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.219 0.310 RESID 2 (G): CA 45.354 45.354 45.166 0.188 RESID 3 (V): N 118.483 118.483 118.998 -0.515 RESID 3 (V): HA 4.960 4.960 4.686 0.274 RESID 3 (V): C 173.461 173.461 173.805 -0.344 RESID 3 (V): CA 59.148 59.148 60.727 -1.579 RESID 3 (V): CB 34.592 34.592 34.780 -0.188 RESID 3 (V): H 7.648 7.648 7.390 0.258 RESID 4 (Q): N 127.234 127.234 128.744 -1.510 RESID 4 (Q): HA 4.581 4.581 4.831 -0.250 RESID 4 (Q): C 174.306 174.306 173.847 0.459 RESID 4 (Q): CA 54.225 54.225 53.894 0.331 RESID 4 (Q): CB 31.167 31.167 32.451 -1.284 RESID 4 (Q): H 8.249 8.249 8.837 -0.588 RESID 5 (V): N 125.759 125.759 123.388 2.371 RESID 5 (V): HA 4.567 4.567 5.134 -0.567 RESID 5 (V): C 175.967 175.967 175.176 0.791 RESID 5 (V): CA 61.836 61.836 60.177 1.659 RESID 5 (V): CB 32.677 32.677 34.105 -1.428 RESID 5 (V): H 8.686 8.686 8.557 0.129 RESID 6 (V): N 130.778 130.778 131.399 -0.621 RESID 6 (V): HA 4.273 4.273 4.442 -0.169 RESID 6 (V): C 176.002 176.002 175.405 0.597 RESID 6 (V): CA 61.318 61.318 60.155 1.163 RESID 6 (V): CB 33.570 33.570 31.800 1.770 RESID 6 (V): H 9.349 9.349 9.020 0.329 RESID 7 (T): N 125.637 125.637 124.050 1.587 RESID 7 (T): HA 3.890 3.890 4.066 -0.176 RESID 7 (T): C 173.670 173.670 174.451 -0.781 RESID 7 (T): CA 66.707 66.707 64.785 1.922 RESID 7 (T): CB 68.545 68.545 68.831 -0.286 RESID 7 (T): H 8.977 8.977 8.734 0.243 RESID 8 (L): N 128.943 128.943 127.886 1.057 RESID 8 (L): HA 4.442 4.442 4.523 -0.081 RESID 8 (L): C 176.805 176.805 176.653 0.152 RESID 8 (L): CA 55.675 55.675 55.548 0.127 RESID 8 (L): CB 42.962 42.962 42.877 0.085 RESID 8 (L): H 9.259 9.259 8.797 0.462 RESID 9 (A): N 122.590 122.590 120.710 1.880 RESID 9 (A): HA 4.464 4.464 4.648 -0.184 RESID 9 (A): C 175.507 175.507 175.917 -0.410 RESID 9 (A): CA 52.146 52.146 51.046 1.100 RESID 9 (A): CB 21.689 21.689 20.879 0.810 RESID 9 (A): H 8.184 8.184 7.872 0.312 RESID 10 (A): N 125.304 125.304 126.431 -1.127 RESID 10 (A): HA 4.087 4.087 4.049 0.038 RESID 10 (A): C 178.701 178.701 176.825 1.876 RESID 10 (A): CA 53.174 53.174 52.917 0.257 RESID 10 (A): CB 19.651 19.651 19.278 0.373 RESID 10 (A): H 8.477 8.477 8.646 -0.169 RESID 11 (G): N 107.868 107.868 108.872 -1.004 RESID 11 (G): C 173.360 173.360 174.437 -1.077 RESID 11 (G): CA 44.119 44.119 45.329 -1.210 RESID 11 (G): H 8.526 8.526 8.798 -0.272 RESID 12 (D): N 118.081 118.081 121.024 -2.943 RESID 12 (D): HA 4.164 4.164 4.587 -0.423 RESID 12 (D): C 176.548 176.548 176.720 -0.172 RESID 12 (D): CA 54.410 54.410 55.316 -0.906 RESID 12 (D): CB 39.421 39.421 41.596 -2.175 RESID 12 (D): H 8.060 8.060 8.154 -0.094 RESID 13 (E): N 114.503 114.503 114.108 0.395 RESID 13 (E): HA 3.486 3.486 3.836 -0.350 RESID 13 (E): C 174.734 174.734 175.505 -0.771 RESID 13 (E): CA 57.388 57.388 57.684 -0.296 RESID 13 (E): CB 27.352 27.352 27.765 -0.413 RESID 13 (E): H 8.784 8.784 8.600 0.184 RESID 14 (A): N 118.545 118.545 118.901 -0.356 RESID 14 (A): HA 4.618 4.618 4.636 -0.018 RESID 14 (A): C 176.977 176.977 176.824 0.153 RESID 14 (A): CA 53.482 53.482 52.891 0.591 RESID 14 (A): CB 22.408 22.408 20.500 1.908 RESID 14 (A): H 8.340 8.340 8.125 0.215 RESID 15 (T): N 122.747 122.747 117.578 5.169 RESID 15 (T): HA 4.184 4.184 4.612 -0.428 RESID 15 (T): C 172.263 172.263 173.178 -0.915 RESID 15 (T): CA 61.843 61.843 62.075 -0.232 RESID 15 (T): CB 66.952 66.952 68.763 -1.811 RESID 15 (T): H 10.136 10.136 7.770 2.366 RESID 16 (Y): N 125.123 125.123 127.077 -1.954 RESID 16 (Y): HA 5.264 5.264 4.980 0.284 RESID 16 (Y): C 172.231 172.231 174.362 -2.131 RESID 16 (Y): CA 53.957 53.957 55.003 -1.046 RESID 16 (Y): CB 39.263 39.263 39.671 -0.408 RESID 16 (Y): H 8.079 8.079 8.517 -0.438 RESID 17 (P): HA 4.342 4.342 4.381 -0.039 RESID 17 (P): C 175.612 175.612 176.341 -0.729 RESID 17 (P): CA 62.666 62.666 62.804 -0.138 RESID 17 (P): CB 31.510 31.510 32.240 -0.730 RESID 18 (K): N 124.035 124.035 125.678 -1.643 RESID 18 (K): HA 4.395 4.395 4.228 0.167 RESID 18 (K): C 175.708 175.708 176.651 -0.943 RESID 18 (K): CA 53.655 53.655 55.869 -2.214 RESID 18 (K): CB 34.005 34.005 33.755 0.250 RESID 18 (K): H 8.493 8.493 8.452 0.041 RESID 19 (A): N 121.217 121.217 127.504 -6.287 RESID 19 (A): HA 3.825 3.825 4.255 -0.430 RESID 19 (A): C 179.360 179.360 178.360 1.000 RESID 19 (A): CA 53.439 53.439 53.071 0.368 RESID 19 (A): CB 17.655 17.655 18.058 -0.403 RESID 19 (A): H 8.181 8.181 8.497 -0.316 RESID 20 (G): N 110.511 110.511 113.452 -2.941 RESID 20 (G): CA 45.132 45.132 44.794 0.338 RESID 20 (G): H 8.970 8.970 9.162 -0.192 RESID 21 (Q): N 119.934 119.934 118.788 1.146 RESID 21 (Q): HA 4.502 4.502 4.708 -0.206 RESID 21 (Q): C 173.665 173.665 174.687 -1.022 RESID 21 (Q): CA 55.680 55.680 54.593 1.087 RESID 21 (Q): CB 30.357 30.357 32.651 -2.294 RESID 21 (Q): H 8.179 8.179 8.068 0.111 RESID 22 (V): N 121.184 121.184 118.839 2.345 RESID 22 (V): HA 4.321 4.321 4.438 -0.117 RESID 22 (V): C 175.231 175.231 174.712 0.519 RESID 22 (V): CA 61.564 61.564 61.617 -0.053 RESID 22 (V): CB 32.961 32.961 32.377 0.584 RESID 22 (V): H 8.505 8.505 8.216 0.289 RESID 23 (A): N 128.534 128.534 126.730 1.804 RESID 23 (A): HA 4.407 4.407 4.618 -0.211 RESID 23 (A): C 174.523 174.523 175.214 -0.691 RESID 23 (A): CA 50.295 50.295 51.129 -0.834 RESID 23 (A): CB 20.451 20.451 22.349 -1.898 RESID 23 (A): H 8.429 8.429 8.515 -0.086 RESID 24 (V): N 120.915 120.915 123.868 -2.953 RESID 24 (V): HA 4.630 4.630 4.556 0.074 RESID 24 (V): C 176.193 176.193 175.024 1.169 RESID 24 (V): CA 61.229 61.229 61.702 -0.473 RESID 24 (V): CB 31.649 31.649 32.633 -0.984 RESID 24 (V): H 7.749 7.749 8.289 -0.540 RESID 25 (V): N 117.581 117.581 120.341 -2.760 RESID 25 (V): HA 5.753 5.753 4.970 0.783 RESID 25 (V): C 175.625 175.625 173.450 2.175 RESID 25 (V): CA 58.022 58.022 59.267 -1.245 RESID 25 (V): CB 35.799 35.799 35.691 0.108 RESID 25 (V): H 9.470 9.470 9.117 0.353 RESID 26 (H): N 119.004 119.004 120.294 -1.290 RESID 26 (H): HA 5.708 5.708 4.962 0.746 RESID 26 (H): C 176.486 176.486 174.007 2.479 RESID 26 (H): CA 54.616 54.616 54.715 -0.099 RESID 26 (H): CB 35.532 35.532 32.868 2.664 RESID 26 (H): H 8.478 8.478 8.653 -0.175 RESID 27 (Y): N 117.362 117.362 122.393 -5.031 RESID 27 (Y): HA 6.388 6.388 5.639 0.749 RESID 27 (Y): C 173.969 173.969 174.518 -0.549 RESID 27 (Y): CA 56.104 56.104 55.233 0.870 RESID 27 (Y): CB 44.070 44.070 40.391 3.679 RESID 27 (Y): H 9.754 9.754 8.513 1.241 RESID 28 (T): N 116.185 116.185 119.290 -3.105 RESID 28 (T): HA 4.556 4.556 4.730 -0.174 RESID 28 (T): C 173.615 173.615 174.011 -0.396 RESID 28 (T): CA 63.145 63.145 61.767 1.378 RESID 28 (T): CB 72.780 72.780 71.939 0.841 RESID 28 (T): H 8.456 8.456 8.663 -0.207 RESID 29 (G): N 117.568 117.568 112.928 4.640 RESID 29 (G): C 171.481 171.481 173.142 -1.661 RESID 29 (G): CA 45.730 45.730 45.279 0.451 RESID 29 (G): H 9.447 9.447 8.772 0.675 RESID 30 (T): N 117.374 117.374 116.145 1.229 RESID 30 (T): HA 5.376 5.376 4.915 0.461 RESID 30 (T): C 175.178 175.178 173.125 2.053 RESID 30 (T): CA 59.426 59.426 61.294 -1.868 RESID 30 (T): CB 72.212 72.212 72.004 0.208 RESID 30 (T): H 9.227 9.227 7.610 1.617 RESID 31 (L): N 120.688 120.688 122.519 -1.831 RESID 31 (L): HA 4.649 4.649 4.448 0.201 RESID 31 (L): C 179.920 179.920 177.981 1.939 RESID 31 (L): CA 53.810 53.810 52.763 1.047 RESID 31 (L): CB 42.899 42.899 44.117 -1.218 RESID 31 (L): H 8.514 8.514 8.777 -0.263 RESID 32 (A): N 124.750 124.750 124.843 -0.093 RESID 32 (A): HA 4.070 4.070 4.021 0.049 RESID 32 (A): C 178.198 178.198 177.779 0.419 RESID 32 (A): CA 55.131 55.131 54.599 0.532 RESID 32 (A): CB 18.443 18.443 18.826 -0.383 RESID 32 (A): H 9.561 9.561 8.905 0.656 RESID 33 (D): N 114.354 114.354 116.819 -2.465 RESID 33 (D): HA 4.406 4.406 4.558 -0.152 RESID 33 (D): C 177.251 177.251 177.329 -0.078 RESID 33 (D): CA 53.385 53.385 54.209 -0.824 RESID 33 (D): CB 40.030 40.030 40.462 -0.432 RESID 33 (D): H 7.722 7.722 7.900 -0.178 RESID 34 (G): N 108.394 108.394 108.372 0.022 RESID 34 (G): C 174.171 174.171 174.451 -0.280 RESID 34 (G): CA 44.757 44.757 44.727 0.030 RESID 34 (G): H 8.201 8.201 7.815 0.386 RESID 35 (K): N 122.230 122.230 122.013 0.217 RESID 35 (K): HA 4.052 4.052 4.334 -0.282 RESID 35 (K): C 176.470 176.470 176.481 -0.011 RESID 35 (K): CA 57.317 57.317 56.301 1.016 RESID 35 (K): CB 32.867 32.867 32.826 0.041 RESID 35 (K): H 7.893 7.893 8.057 -0.164 RESID 36 (V): N 126.791 126.791 125.225 1.566 RESID 36 (V): HA 4.348 4.348 4.105 0.243 RESID 36 (V): C 177.051 177.051 175.606 1.445 RESID 36 (V): CA 62.220 62.220 62.348 -0.128 RESID 36 (V): CB 32.428 32.428 32.420 0.008 RESID 36 (V): H 8.554 8.554 8.316 0.238 RESID 37 (F): N 123.931 123.931 125.878 -1.947 RESID 37 (F): HA 5.012 5.012 4.770 0.242 RESID 37 (F): C 174.494 174.494 175.306 -0.812 RESID 37 (F): CA 56.066 56.066 56.579 -0.513 RESID 37 (F): CB 40.607 40.607 41.843 -1.236 RESID 37 (F): H 8.161 8.161 8.427 -0.266 RESID 38 (D): N 118.725 118.725 122.453 -3.728 RESID 38 (D): HA 4.724 4.724 4.607 0.117 RESID 38 (D): C 174.312 174.312 175.820 -1.508 RESID 38 (D): CA 54.803 54.803 55.884 -1.081 RESID 38 (D): CB 44.024 44.024 41.832 2.192 RESID 38 (D): H 6.619 6.619 8.679 -2.060 RESID 39 (S): N 118.390 118.390 119.091 -0.701 RESID 39 (S): HA 4.612 4.612 4.972 -0.360 RESID 39 (S): C 174.710 174.710 174.278 0.432 RESID 39 (S): CA 56.661 56.661 57.346 -0.685 RESID 39 (S): CB 64.577 64.577 65.556 -0.979 RESID 39 (S): H 8.027 8.027 8.291 -0.264 RESID 40 (S): N 123.658 123.658 119.917 3.741 RESID 40 (S): HA 4.190 4.190 4.338 -0.148 RESID 40 (S): C 176.725 176.725 175.536 1.189 RESID 40 (S): CA 60.977 60.977 60.268 0.709 RESID 40 (S): CB 61.868 61.868 63.026 -1.158 RESID 40 (S): H 8.106 8.106 8.677 -0.571 RESID 41 (R): N 123.343 123.343 119.348 3.995 RESID 41 (R): HA 3.540 3.540 3.881 -0.341 RESID 41 (R): C 179.389 179.389 177.672 1.717 RESID 41 (R): CA 59.159 59.159 57.917 1.242 RESID 41 (R): CB 29.044 29.044 29.383 -0.339 RESID 41 (R): H 7.698 7.698 7.285 0.413 RESID 42 (T): N 111.923 111.923 112.013 -0.090 RESID 42 (T): HA 3.912 3.912 4.075 -0.163 RESID 42 (T): C 175.726 175.726 175.474 0.252 RESID 42 (T): CA 64.426 64.426 65.004 -0.578 RESID 42 (T): CB 68.193 68.193 68.806 -0.613 RESID 42 (T): H 7.216 7.216 7.940 -0.724 RESID 43 (R): N 118.233 118.233 118.295 -0.062 RESID 43 (R): HA 4.323 4.323 4.509 -0.186 RESID 43 (R): C 177.438 177.438 176.385 1.053 RESID 43 (R): CA 57.424 57.424 55.470 1.954 RESID 43 (R): CB 31.451 31.451 31.365 0.086 RESID 43 (R): H 7.059 7.059 7.585 -0.526 RESID 44 (G): N 106.057 106.057 107.974 -1.917 RESID 44 (G): C 173.575 173.575 174.409 -0.834 RESID 44 (G): CA 45.915 45.915 45.297 0.618 RESID 44 (G): H 7.674 7.674 7.636 0.038 RESID 45 (K): N 118.236 118.236 121.414 -3.178 RESID 45 (K): HA 4.926 4.926 4.856 0.070 RESID 45 (K): C 172.669 172.669 174.525 -1.856 RESID 45 (K): CA 53.059 53.059 53.136 -0.077 RESID 45 (K): CB 34.860 34.860 34.054 0.806 RESID 45 (K): H 7.296 7.296 7.970 -0.674 RESID 46 (P): HA 3.915 3.915 3.593 0.322 RESID 46 (P): C 174.215 174.215 175.495 -1.280 RESID 46 (P): CA 62.586 62.586 62.220 0.366 RESID 46 (P): CB 32.569 32.569 31.895 0.674 RESID 47 (F): N 123.712 123.712 122.163 1.549 RESID 47 (F): HA 4.851 4.851 4.848 0.003 RESID 47 (F): C 172.892 172.892 173.484 -0.592 RESID 47 (F): CA 56.991 56.991 56.412 0.579 RESID 47 (F): CB 43.021 43.021 43.388 -0.367 RESID 47 (F): H 9.201 9.201 8.507 0.694 RESID 48 (R): N 125.619 125.619 123.403 2.216 RESID 48 (R): HA 5.456 5.456 5.367 0.089 RESID 48 (R): C 174.532 174.532 174.162 0.370 RESID 48 (R): CA 53.663 53.663 53.898 -0.235 RESID 48 (R): CB 33.693 33.693 33.353 0.340 RESID 48 (R): H 7.440 7.440 7.641 -0.201 RESID 49 (F): N 117.234 117.234 114.288 2.946 RESID 49 (F): HA 4.659 4.659 4.877 -0.218 RESID 49 (F): C 171.727 171.727 173.484 -1.757 RESID 49 (F): CA 55.946 55.946 56.899 -0.953 RESID 49 (F): CB 41.513 41.513 40.545 0.968 RESID 49 (F): H 8.304 8.304 8.297 0.007 RESID 50 (T): N 119.365 119.365 117.676 1.689 RESID 50 (T): HA 4.334 4.334 4.570 -0.236 RESID 50 (T): C 174.289 174.289 174.849 -0.560 RESID 50 (T): CA 62.216 62.216 62.698 -0.482 RESID 50 (T): CB 67.757 67.757 68.577 -0.820 RESID 50 (T): H 8.734 8.734 8.646 0.088 RESID 51 (V): N 130.756 130.756 128.198 2.558 RESID 51 (V): HA 3.708 3.708 4.032 -0.324 RESID 51 (V): C 177.542 177.542 175.924 1.618 RESID 51 (V): CA 64.419 64.419 63.794 0.625 RESID 51 (V): CB 31.663 31.663 29.566 2.097 RESID 51 (V): H 8.907 8.907 8.420 0.487 RESID 52 (G): N 116.129 116.129 114.708 1.421 RESID 52 (G): C 175.147 175.147 174.627 0.520 RESID 52 (G): CA 46.250 46.250 44.883 1.367 RESID 52 (G): H 9.582 9.582 8.114 1.468 RESID 53 (R): N 117.920 117.920 121.959 -4.039 RESID 53 (R): HA 4.619 4.619 4.652 -0.033 RESID 53 (R): C 176.286 176.286 177.515 -1.229 RESID 53 (R): CA 54.222 54.222 55.159 -0.937 RESID 53 (R): CB 31.656 31.656 31.077 0.579 RESID 53 (R): H 7.971 7.971 8.328 -0.357 RESID 54 (G): N 112.121 112.121 107.821 4.300 RESID 54 (G): C 175.719 175.719 174.751 0.968 RESID 54 (G): CA 46.711 46.711 45.080 1.631 RESID 54 (G): H 8.908 8.908 8.700 0.208 RESID 55 (E): N 119.450 119.450 118.912 0.538 RESID 55 (E): HA 4.110 4.110 4.338 -0.228 RESID 55 (E): C 175.466 175.466 176.997 -1.531 RESID 55 (E): CA 57.513 57.513 57.400 0.113 RESID 55 (E): CB 30.838 30.838 30.299 0.539 RESID 55 (E): H 9.254 9.254 8.706 0.548 RESID 56 (V): N 108.923 108.923 112.397 -3.474 RESID 56 (V): HA 4.179 4.179 4.278 -0.099 RESID 56 (V): C 175.156 175.156 174.871 0.285 RESID 56 (V): CA 57.578 57.578 59.837 -2.259 RESID 56 (V): CB 35.813 35.813 33.777 2.036 RESID 56 (V): H 6.826 6.826 7.271 -0.445 RESID 57 (I): N 111.592 111.592 114.187 -2.595 RESID 57 (I): HA 3.800 3.800 4.187 -0.387 RESID 57 (I): C 177.148 177.148 176.863 0.285 RESID 57 (I): CA 61.852 61.852 59.853 1.999 RESID 57 (I): CB 38.236 38.236 39.668 -1.432 RESID 57 (I): H 7.224 7.224 7.916 -0.692 RESID 58 (R): N 124.810 124.810 123.121 1.689 RESID 58 (R): HA 4.074 4.074 3.844 0.230 RESID 58 (R): C 178.934 178.934 178.399 0.535 RESID 58 (R): CA 59.827 59.827 59.336 0.491 RESID 58 (R): CB 30.907 30.907 29.364 1.542 RESID 58 (R): H 8.722 8.722 8.584 0.138 RESID 59 (G): N 101.886 101.886 107.249 -5.363 RESID 59 (G): C 175.368 175.368 176.162 -0.794 RESID 59 (G): CA 47.926 47.926 47.312 0.614 RESID 59 (G): H 9.330 9.330 8.450 0.880 RESID 60 (W): N 119.582 119.582 121.360 -1.778 RESID 60 (W): HA 4.329 4.329 4.418 -0.089 RESID 60 (W): C 177.247 177.247 178.549 -1.302 RESID 60 (W): CA 59.463 59.463 59.690 -0.227 RESID 60 (W): CB 29.228 29.228 28.564 0.664 RESID 60 (W): H 7.419 7.419 7.979 -0.560 RESID 61 (D): N 121.099 121.099 119.508 1.591 RESID 61 (D): HA 4.727 4.727 4.496 0.231 RESID 61 (D): C 178.796 178.796 179.158 -0.362 RESID 61 (D): CA 58.373 58.373 57.919 0.454 RESID 61 (D): CB 41.372 41.372 40.561 0.811 RESID 61 (D): H 7.361 7.361 8.281 -0.920 RESID 62 (E): N 113.092 113.092 119.380 -6.288 RESID 62 (E): HA 4.181 4.181 4.118 0.063 RESID 62 (E): C 179.414 179.414 179.149 0.265 RESID 62 (E): CA 58.466 58.466 58.910 -0.444 RESID 62 (E): CB 30.332 30.332 29.911 0.421 RESID 62 (E): H 8.347 8.347 8.158 0.189 RESID 63 (G): N 108.077 108.077 108.442 -0.365 RESID 63 (G): C 175.101 175.101 176.684 -1.583 RESID 63 (G): CA 47.121 47.121 47.118 0.003 RESID 63 (G): H 7.896 7.896 8.641 -0.745 RESID 64 (V): N 120.637 120.637 122.546 -1.909 RESID 64 (V): HA 3.760 3.760 3.690 0.070 RESID 64 (V): C 177.196 177.196 178.071 -0.875 RESID 64 (V): CA 65.704 65.704 65.082 0.622 RESID 64 (V): CB 31.000 31.000 31.778 -0.778 RESID 64 (V): H 8.816 8.816 8.454 0.362 RESID 65 (A): N 116.848 116.848 122.818 -5.970 RESID 65 (A): HA 4.177 4.177 4.135 0.042 RESID 65 (A): C 177.710 177.710 178.652 -0.942 RESID 65 (A): CA 54.165 54.165 54.540 -0.375 RESID 65 (A): CB 18.466 18.466 18.949 -0.483 RESID 65 (A): H 6.552 6.552 7.812 -1.260 RESID 66 (Q): N 112.649 112.649 115.690 -3.041 RESID 66 (Q): HA 4.334 4.334 4.497 -0.163 RESID 66 (Q): C 175.697 175.697 175.485 0.212 RESID 66 (Q): CA 55.488 55.488 55.370 0.118 RESID 66 (Q): CB 30.108 30.108 29.003 1.105 RESID 66 (Q): H 7.134 7.134 7.892 -0.758 RESID 67 (M): N 122.493 122.493 119.158 3.335 RESID 67 (M): HA 4.816 4.816 4.771 0.045 RESID 67 (M): C 171.954 171.954 174.656 -2.702 RESID 67 (M): CA 55.001 55.001 54.045 0.956 RESID 67 (M): CB 35.886 35.886 36.219 -0.333 RESID 67 (M): H 7.851 7.851 7.773 0.078 RESID 68 (S): N 107.708 107.708 114.042 -6.334 RESID 68 (S): HA 4.885 4.885 4.374 0.511 RESID 68 (S): C 176.173 176.173 174.012 2.161 RESID 68 (S): CA 54.627 54.627 56.186 -1.559 RESID 68 (S): CB 65.918 65.918 65.394 0.524 RESID 68 (S): H 8.108 8.108 8.072 0.036 RESID 69 (V): N 120.074 120.074 122.417 -2.343 RESID 69 (V): HA 3.067 3.067 3.578 -0.511 RESID 69 (V): C 176.552 176.552 176.868 -0.316 RESID 69 (V): CA 67.002 67.002 65.004 1.998 RESID 69 (V): CB 31.681 31.681 30.878 0.803 RESID 69 (V): H 7.515 7.515 8.143 -0.628 RESID 70 (G): N 116.701 116.701 113.727 2.974 RESID 70 (G): C 173.809 173.809 173.375 0.434 RESID 70 (G): CA 44.335 44.335 45.230 -0.895 RESID 70 (G): H 8.870 8.870 8.373 0.497 RESID 71 (Q): N 123.501 123.501 120.056 3.445 RESID 71 (Q): HA 4.121 4.121 4.784 -0.663 RESID 71 (Q): C 174.178 174.178 173.942 0.236 RESID 71 (Q): CA 55.600 55.600 54.602 0.998 RESID 71 (Q): CB 30.488 30.488 32.124 -1.636 RESID 71 (Q): H 8.669 8.669 7.942 0.727 RESID 72 (R): N 124.017 124.017 125.966 -1.949 RESID 72 (R): HA 5.578 5.578 5.186 0.392 RESID 72 (R): C 175.528 175.528 174.069 1.459 RESID 72 (R): CA 53.827 53.827 54.462 -0.635 RESID 72 (R): CB 33.646 33.646 33.762 -0.116 RESID 72 (R): H 8.636 8.636 8.771 -0.135 RESID 73 (A): N 130.252 130.252 128.130 2.122 RESID 73 (A): HA 5.175 5.175 5.240 -0.065 RESID 73 (A): C 174.432 174.432 174.890 -0.458 RESID 73 (A): CA 50.938 50.938 50.964 -0.026 RESID 73 (A): CB 23.525 23.525 23.467 0.058 RESID 73 (A): H 9.802 9.802 9.298 0.504 RESID 74 (K): N 119.717 119.717 119.203 0.514 RESID 74 (K): HA 5.356 5.356 4.698 0.658 RESID 74 (K): C 175.189 175.189 175.519 -0.330 RESID 74 (K): CA 54.725 54.725 55.323 -0.598 RESID 74 (K): CB 33.942 33.942 33.727 0.215 RESID 74 (K): H 9.201 9.201 8.552 0.649 RESID 75 (L): N 125.450 125.450 129.107 -3.657 RESID 75 (L): HA 5.272 5.272 5.068 0.204 RESID 75 (L): C 176.418 176.418 174.880 1.538 RESID 75 (L): CA 53.268 53.268 53.759 -0.491 RESID 75 (L): CB 43.546 43.546 43.525 0.021 RESID 75 (L): H 9.574 9.574 8.677 0.897 RESID 76 (V): N 126.441 126.441 128.290 -1.849 RESID 76 (V): HA 4.704 4.704 5.102 -0.398 RESID 76 (V): C 177.045 177.045 174.735 2.310 RESID 76 (V): CA 62.353 62.353 59.760 2.593 RESID 76 (V): CB 32.334 32.334 32.775 -0.441 RESID 76 (V): H 9.124 9.124 8.864 0.260 RESID 77 (C): N 126.617 126.617 126.724 -0.107 RESID 77 (C): HA 4.996 4.996 5.518 -0.522 RESID 77 (C): C 173.221 173.221 173.937 -0.716 RESID 77 (C): CA 57.753 57.753 55.146 2.607 RESID 77 (C): CB 29.787 29.787 31.423 -1.636 RESID 77 (C): H 9.649 9.649 9.062 0.587 RESID 78 (S): N 120.981 120.981 116.696 4.285 RESID 78 (S): HA 4.658 4.658 4.605 0.053 RESID 78 (S): C 172.804 172.804 174.579 -1.775 RESID 78 (S): CA 58.055 58.055 57.352 0.702 RESID 78 (S): CB 62.088 62.088 63.072 -0.984 RESID 78 (S): H 8.649 8.649 8.354 0.295 RESID 79 (P): HA 4.387 4.387 4.420 -0.033 RESID 79 (P): C 179.963 179.963 177.690 2.273 RESID 79 (P): CA 66.459 66.459 65.052 1.407 RESID 79 (P): CB 31.261 31.261 31.917 -0.656 RESID 80 (D): N 115.842 115.842 118.254 -2.412 RESID 80 (D): HA 4.361 4.361 4.498 -0.137 RESID 80 (D): C 176.421 176.421 176.744 -0.323 RESID 80 (D): CA 56.142 56.142 56.340 -0.198 RESID 80 (D): CB 39.358 39.358 40.230 -0.872 RESID 80 (D): H 8.806 8.806 8.766 0.040 RESID 81 (Y): N 122.100 122.100 117.406 4.694 RESID 81 (Y): HA 4.338 4.338 4.516 -0.178 RESID 81 (Y): C 173.349 173.349 173.557 -0.208 RESID 81 (Y): CA 57.877 57.877 56.554 1.323 RESID 81 (Y): CB 38.114 38.114 38.817 -0.703 RESID 81 (Y): H 8.176 8.176 7.477 0.699 RESID 82 (A): N 125.509 125.509 120.634 4.875 RESID 82 (A): HA 4.376 4.376 4.221 0.154 RESID 82 (A): C 175.937 175.937 176.565 -0.628 RESID 82 (A): CA 52.187 52.187 50.638 1.549 RESID 82 (A): CB 18.889 18.889 20.421 -1.532 RESID 82 (A): H 7.762 7.762 7.414 0.348 RESID 83 (Y): N 122.420 122.420 118.433 3.987 RESID 83 (Y): HA 4.533 4.533 4.327 0.206 RESID 83 (Y): C 176.565 176.565 177.521 -0.956 RESID 83 (Y): CA 59.098 59.098 58.676 0.422 RESID 83 (Y): CB 38.043 38.043 37.428 0.615 RESID 83 (Y): H 9.456 9.456 8.000 1.456 RESID 84 (G): N 108.224 108.224 108.972 -0.748 RESID 84 (G): C 175.473 175.473 176.093 -0.620 RESID 84 (G): CA 46.650 46.650 47.022 -0.371 RESID 84 (G): H 8.547 8.547 8.405 0.142 RESID 85 (S): HA 4.160 4.160 4.342 -0.182 RESID 85 (S): C 176.922 176.922 176.828 0.094 RESID 85 (S): CA 60.148 60.148 61.337 -1.190 RESID 85 (S): CB 62.896 62.896 62.611 0.284 RESID 86 (R): N 120.244 120.244 122.608 -2.364 RESID 86 (R): HA 4.182 4.182 4.087 0.095 RESID 86 (R): C 179.197 179.197 177.173 2.024 RESID 86 (R): CA 57.775 57.775 56.874 0.901 RESID 86 (R): CB 31.076 31.076 30.422 0.654 RESID 86 (R): H 8.271 8.271 7.872 0.399 RESID 87 (G): N 103.692 103.692 108.731 -5.039 RESID 87 (G): C 171.392 171.392 173.603 -2.211 RESID 87 (G): CA 44.843 44.843 44.914 -0.071 RESID 87 (G): H 7.310 7.310 7.685 -0.375 RESID 88 (H): N 121.475 121.475 120.298 1.177 RESID 88 (H): HA 5.031 5.031 4.982 0.049 RESID 88 (H): C 172.580 172.580 173.290 -0.710 RESID 88 (H): CA 52.993 52.993 54.123 -1.130 RESID 88 (H): CB 32.780 32.780 33.036 -0.256 RESID 88 (H): H 8.710 8.710 8.326 0.384 RESID 89 (P): HA 4.089 4.089 4.462 -0.373 RESID 89 (P): CA 65.056 65.056 64.222 0.834 RESID 89 (P): CB 31.815 31.815 31.196 0.619 RESID 90 (G): C 174.040 174.040 174.147 -0.107 RESID 90 (G): CA 45.182 45.182 45.798 -0.616 RESID 91 (V): N 119.243 119.243 118.153 1.090 RESID 91 (V): HA 4.118 4.118 4.685 -0.567 RESID 91 (V): C 174.478 174.478 174.716 -0.238 RESID 91 (V): CA 64.294 64.294 62.735 1.559 RESID 91 (V): CB 35.916 35.916 34.823 1.093 RESID 91 (V): H 8.206 8.206 7.659 0.547 RESID 92 (I): N 119.119 119.119 117.823 1.296 RESID 92 (I): HA 4.466 4.466 4.562 -0.096 RESID 92 (I): C 174.440 174.440 173.497 0.943 RESID 92 (I): CA 56.215 56.215 57.954 -1.739 RESID 92 (I): CB 40.820 40.820 41.524 -0.704 RESID 92 (I): H 8.366 8.366 7.836 0.530 RESID 93 (P): HA 4.676 4.676 4.758 -0.082 RESID 93 (P): CA 62.002 62.002 61.193 0.809 RESID 93 (P): CB 31.192 31.192 31.319 -0.127 RESID 94 (P): HA 3.691 3.691 4.259 -0.568 RESID 94 (P): C 176.019 176.019 176.034 -0.015 RESID 94 (P): CA 63.639 63.639 63.062 0.577 RESID 94 (P): CB 33.189 33.189 31.214 1.975 RESID 95 (N): N 116.901 116.901 118.244 -1.343 RESID 95 (N): HA 3.885 3.885 4.232 -0.347 RESID 95 (N): C 173.385 173.385 173.572 -0.187 RESID 95 (N): CA 54.406 54.406 54.464 -0.058 RESID 95 (N): CB 37.300 37.300 36.347 0.953 RESID 95 (N): H 8.160 8.160 8.797 -0.637 RESID 96 (A): N 121.349 121.349 121.792 -0.443 RESID 96 (A): HA 4.340 4.340 4.620 -0.280 RESID 96 (A): C 177.043 177.043 176.168 0.875 RESID 96 (A): CA 52.634 52.634 50.688 1.946 RESID 96 (A): CB 20.669 20.669 22.258 -1.589 RESID 96 (A): H 7.767 7.767 7.404 0.363 RESID 97 (T): N 121.606 121.606 116.332 5.274 RESID 97 (T): HA 4.594 4.594 4.082 0.512 RESID 97 (T): C 175.012 175.012 174.314 0.698 RESID 97 (T): CA 63.269 63.269 64.633 -1.364 RESID 97 (T): CB 69.280 69.280 69.193 0.087 RESID 97 (T): H 8.451 8.451 8.269 0.182 RESID 98 (L): N 128.165 128.165 124.475 3.690 RESID 98 (L): HA 4.839 4.839 4.518 0.321 RESID 98 (L): C 175.060 175.060 175.020 0.040 RESID 98 (L): CA 53.303 53.303 53.856 -0.553 RESID 98 (L): CB 45.999 45.999 45.788 0.211 RESID 98 (L): H 8.568 8.568 8.647 -0.079 RESID 99 (T): N 117.629 117.629 117.404 0.225 RESID 99 (T): HA 5.217 5.217 5.064 0.153 RESID 99 (T): C 173.189 173.189 173.291 -0.102 RESID 99 (T): CA 61.960 61.960 61.505 0.455 RESID 99 (T): CB 69.970 69.970 69.554 0.416 RESID 99 (T): H 8.275 8.275 8.207 0.068 RESID 100 (F): N 123.058 123.058 126.496 -3.438 RESID 100 (F): HA 5.602 5.602 5.320 0.282 RESID 100 (F): C 173.902 173.902 175.986 -2.084 RESID 100 (F): CA 55.638 55.638 56.580 -0.942 RESID 100 (F): CB 42.687 42.687 40.864 1.823 RESID 100 (F): H 9.451 9.451 9.266 0.185 RESID 101 (D): N 125.593 125.593 125.079 0.514 RESID 101 (D): HA 5.063 5.063 4.933 0.130 RESID 101 (D): C 176.641 176.641 175.982 0.659 RESID 101 (D): CA 53.325 53.325 55.459 -2.134 RESID 101 (D): CB 41.970 41.970 41.440 0.530 RESID 101 (D): H 8.813 8.813 9.041 -0.228 RESID 102 (V): N 127.441 127.441 125.376 2.065 RESID 102 (V): HA 5.001 5.001 4.850 0.151 RESID 102 (V): C 172.994 172.994 174.398 -1.404 RESID 102 (V): CA 61.143 61.143 61.177 -0.034 RESID 102 (V): CB 35.199 35.199 34.711 0.488 RESID 102 (V): H 9.562 9.562 8.764 0.798 RESID 103 (E): N 127.690 127.690 127.434 0.256 RESID 103 (E): HA 5.294 5.294 5.108 0.186 RESID 103 (E): C 175.255 175.255 175.096 0.159 RESID 103 (E): CA 53.860 53.860 54.379 -0.519 RESID 103 (E): CB 33.796 33.796 33.710 0.086 RESID 103 (E): H 9.073 9.073 8.742 0.331 RESID 104 (L): N 127.496 127.496 128.697 -1.201 RESID 104 (L): HA 4.649 4.649 4.170 0.479 RESID 104 (L): C 174.583 174.583 175.570 -0.987 RESID 104 (L): CA 54.245 54.245 55.905 -1.660 RESID 104 (L): CB 41.304 41.304 41.702 -0.398 RESID 104 (L): H 8.392 8.392 8.939 -0.547 RESID 105 (L): N 129.426 129.426 128.550 0.876 RESID 105 (L): HA 4.190 4.190 4.572 -0.382 RESID 105 (L): C 177.789 177.789 176.897 0.892 RESID 105 (L): CA 57.198 57.198 55.634 1.564 RESID 105 (L): CB 42.676 42.676 43.597 -0.921 RESID 105 (L): H 9.122 9.122 8.924 0.198 RESID 106 (R): N 111.747 111.747 115.554 -3.807 RESID 106 (R): HA 4.344 4.344 4.557 -0.213 RESID 106 (R): C 172.331 172.331 173.936 -1.605 RESID 106 (R): CA 55.556 55.556 55.119 0.437 RESID 106 (R): CB 33.157 33.157 34.850 -1.693 RESID 106 (R): H 7.540 7.540 8.108 -0.568 RESID 107 (V): N 119.614 119.614 120.451 -0.837 RESID 107 (V): HA 4.839 4.839 4.271 0.568 RESID 107 (V): C 175.030 175.030 174.214 0.816 RESID 107 (V): CA 60.719 60.719 59.975 0.744 RESID 107 (V): CB 34.091 34.091 34.216 -0.125 RESID 107 (V): H 8.075 8.075 8.336 -0.261 N HA C CA CB H RESID 3 (V): -0.515 0.274 -0.344 -1.579 -0.188 0.258 RESID 4 (Q): -1.510 -0.250 0.459 0.331 -1.284 -0.588 RESID 5 (V): 2.371 -0.567 0.791 1.659 -1.428 0.129 RESID 6 (V): -0.621 -0.169 0.597 1.163 1.770 0.329 RESID 7 (T): 1.587 -0.176 -0.781 1.922 -0.286 0.243 RESID 8 (L): 1.057 -0.081 0.152 0.127 0.085 0.462 RESID 9 (A): 1.880 -0.184 -0.410 1.100 0.810 0.312 RESID 10 (A): -1.127 0.038 1.876 0.257 0.373 -0.169 RESID 11 (G): -1.004 ----- -1.077 -1.210 ----- -0.272 RESID 12 (D): -2.943 -0.423 -0.172 -0.906 -2.175 -0.094 RESID 13 (E): 0.395 -0.350 -0.771 -0.296 -0.413 0.184 RESID 14 (A): -0.356 -0.018 0.153 0.591 1.908 0.215 RESID 15 (T): 5.169 -0.428 -0.915 -0.232 -1.811 2.366 RESID 16 (Y): -1.954 0.284 -2.131 -1.046 -0.408 -0.438 RESID 17 (P): ----- -0.039 -0.729 -0.138 -0.730 ----- RESID 18 (K): -1.643 0.167 -0.943 -2.214 0.250 0.041 RESID 19 (A): -6.287 -0.430 1.000 0.368 -0.403 -0.316 RESID 20 (G): -2.941 ----- ----- 0.338 ----- -0.192 RESID 21 (Q): 1.146 -0.206 -1.022 1.087 -2.294 0.111 RESID 22 (V): 2.345 -0.117 0.519 -0.053 0.584 0.289 RESID 23 (A): 1.804 -0.211 -0.691 -0.834 -1.898 -0.086 RESID 24 (V): -2.953 0.074 1.169 -0.473 -0.984 -0.540 RESID 25 (V): -2.760 0.783 2.175 -1.245 0.108 0.353 RESID 26 (H): -1.290 0.746 2.479 -0.099 2.664 -0.175 RESID 27 (Y): -5.031 0.749 -0.549 0.870 3.679 1.241 RESID 28 (T): -3.105 -0.174 -0.396 1.378 0.841 -0.207 RESID 29 (G): 4.640 ----- -1.661 0.451 ----- 0.675 RESID 30 (T): 1.229 0.461 2.053 -1.868 0.208 1.617 RESID 31 (L): -1.831 0.201 1.939 1.047 -1.218 -0.263 RESID 32 (A): -0.093 0.049 0.419 0.532 -0.383 0.656 RESID 33 (D): -2.465 -0.152 -0.078 -0.824 -0.432 -0.178 RESID 34 (G): 0.022 ----- -0.280 0.030 ----- 0.386 RESID 35 (K): 0.217 -0.282 -0.011 1.016 0.041 -0.164 RESID 36 (V): 1.566 0.243 1.445 -0.128 0.008 0.238 RESID 37 (F): -1.947 0.242 -0.812 -0.513 -1.236 -0.266 RESID 38 (D): -3.728 0.117 -1.508 -1.081 2.192 -2.060 RESID 39 (S): -0.701 -0.360 0.432 -0.685 -0.979 -0.264 RESID 40 (S): 3.741 -0.148 1.189 0.709 -1.158 -0.571 RESID 41 (R): 3.995 -0.341 1.717 1.242 -0.339 0.413 RESID 42 (T): -0.090 -0.163 0.252 -0.578 -0.613 -0.724 RESID 43 (R): -0.062 -0.186 1.053 1.954 0.086 -0.526 RESID 44 (G): -1.917 ----- -0.834 0.618 ----- 0.038 RESID 45 (K): -3.178 0.070 -1.856 -0.077 0.806 -0.674 RESID 46 (P): ----- 0.322 -1.280 0.366 0.674 ----- RESID 47 (F): 1.549 0.003 -0.592 0.579 -0.367 0.694 RESID 48 (R): 2.216 0.089 0.370 -0.235 0.340 -0.201 RESID 49 (F): 2.946 -0.218 -1.757 -0.953 0.968 0.007 RESID 50 (T): 1.689 -0.236 -0.560 -0.482 -0.820 0.088 RESID 51 (V): 2.558 -0.324 1.618 0.625 2.097 0.487 RESID 52 (G): 1.421 ----- 0.520 1.367 ----- 1.468 RESID 53 (R): -4.039 -0.033 -1.229 -0.937 0.579 -0.357 RESID 54 (G): 4.300 ----- 0.968 1.631 ----- 0.208 RESID 55 (E): 0.538 -0.228 -1.531 0.113 0.539 0.548 RESID 56 (V): -3.474 -0.099 0.285 -2.259 2.036 -0.445 RESID 57 (I): -2.595 -0.387 0.285 1.999 -1.432 -0.692 RESID 58 (R): 1.689 0.230 0.535 0.491 1.542 0.138 RESID 59 (G): -5.363 ----- -0.794 0.614 ----- 0.880 RESID 60 (W): -1.778 -0.089 -1.302 -0.227 0.664 -0.560 RESID 61 (D): 1.591 0.231 -0.362 0.454 0.811 -0.920 RESID 62 (E): -6.288 0.063 0.265 -0.444 0.421 0.189 RESID 63 (G): -0.365 ----- -1.583 0.003 ----- -0.745 RESID 64 (V): -1.909 0.070 -0.875 0.622 -0.778 0.362 RESID 65 (A): -5.970 0.042 -0.942 -0.375 -0.483 -1.260 RESID 66 (Q): -3.041 -0.163 0.212 0.118 1.105 -0.758 RESID 67 (M): 3.335 0.045 -2.702 0.956 -0.333 0.078 RESID 68 (S): -6.334 0.511 2.161 -1.559 0.524 0.036 RESID 69 (V): -2.343 -0.511 -0.316 1.998 0.803 -0.628 RESID 70 (G): 2.974 ----- 0.434 -0.895 ----- 0.497 RESID 71 (Q): 3.445 -0.663 0.236 0.998 -1.636 0.727 RESID 72 (R): -1.949 0.392 1.459 -0.635 -0.116 -0.135 RESID 73 (A): 2.122 -0.065 -0.458 -0.026 0.058 0.504 RESID 74 (K): 0.514 0.658 -0.330 -0.598 0.215 0.649 RESID 75 (L): -3.657 0.204 1.538 -0.491 0.021 0.897 RESID 76 (V): -1.849 -0.398 2.310 2.593 -0.441 0.260 RESID 77 (C): -0.107 -0.522 -0.716 2.607 -1.636 0.587 RESID 78 (S): 4.285 0.053 -1.775 0.702 -0.984 0.295 RESID 79 (P): ----- -0.033 2.273 1.407 -0.656 ----- RESID 80 (D): -2.412 -0.137 -0.323 -0.198 -0.872 0.040 RESID 81 (Y): 4.694 -0.178 -0.208 1.323 -0.703 0.699 RESID 82 (A): 4.875 0.154 -0.628 1.549 -1.532 0.348 RESID 83 (Y): 3.987 0.206 -0.956 0.422 0.615 1.456 RESID 84 (G): -0.748 ----- -0.620 -0.371 ----- 0.142 RESID 85 (S): ----- -0.182 0.094 -1.190 0.284 ----- RESID 86 (R): -2.364 0.095 2.024 0.901 0.654 0.399 RESID 87 (G): -5.039 ----- -2.211 -0.071 ----- -0.375 RESID 88 (H): 1.177 0.049 -0.710 -1.130 -0.256 0.384 RESID 89 (P): ----- -0.373 ----- 0.834 0.619 ----- RESID 90 (G): ----- ----- -0.107 -0.616 ----- ----- RESID 91 (V): 1.090 -0.567 -0.238 1.559 1.093 0.547 RESID 92 (I): 1.296 -0.096 0.943 -1.739 -0.704 0.530 RESID 93 (P): ----- -0.082 ----- 0.809 -0.127 ----- RESID 94 (P): ----- -0.568 -0.015 0.577 1.975 ----- RESID 95 (N): -1.343 -0.347 -0.187 -0.058 0.953 -0.637 RESID 96 (A): -0.443 -0.280 0.875 1.946 -1.589 0.363 RESID 97 (T): 5.274 0.512 0.698 -1.364 0.087 0.182 RESID 98 (L): 3.690 0.321 0.040 -0.553 0.211 -0.079 RESID 99 (T): 0.225 0.153 -0.102 0.455 0.416 0.068 RESID 100 (F): -3.438 0.282 -2.084 -0.942 1.823 0.185 RESID 101 (D): 0.514 0.130 0.659 -2.134 0.530 -0.228 RESID 102 (V): 2.065 0.151 -1.404 -0.034 0.488 0.798 RESID 103 (E): 0.256 0.186 0.159 -0.519 0.086 0.331 RESID 104 (L): -1.201 0.479 -0.987 -1.660 -0.398 -0.547 RESID 105 (L): 0.876 -0.382 0.892 1.564 -0.921 0.198 RESID 106 (R): -3.807 -0.213 -1.605 0.437 -1.693 -0.568 RESID 107 (V): -0.837 0.568 0.816 0.744 -0.125 -0.261 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 97 Average Difference: 0.251 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 120 Average Difference: 0.010 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 103 Average Difference: 0.045 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 106 Average Difference: -0.128 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 92 Average Difference: -0.004 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 97 Average Difference: -0.089 +/- 0.615 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.148 0.381 RESID 2 (G): CA 45.354 45.354 44.894 0.460 RESID 3 (V): N 118.483 118.483 119.390 -0.907 RESID 3 (V): HA 4.960 4.960 4.682 0.278 RESID 3 (V): C 173.461 173.461 173.519 -0.058 RESID 3 (V): CA 59.148 59.148 60.237 -1.089 RESID 3 (V): CB 34.592 34.592 33.871 0.721 RESID 3 (V): H 7.648 7.648 7.396 0.252 RESID 4 (Q): N 127.234 127.234 127.922 -0.688 RESID 4 (Q): HA 4.581 4.581 4.776 -0.195 RESID 4 (Q): C 174.306 174.306 174.055 0.251 RESID 4 (Q): CA 54.225 54.225 53.532 0.693 RESID 4 (Q): CB 31.167 31.167 32.474 -1.307 RESID 4 (Q): H 8.249 8.249 8.867 -0.618 RESID 5 (V): N 125.759 125.759 124.610 1.149 RESID 5 (V): HA 4.567 4.567 4.967 -0.400 RESID 5 (V): C 175.967 175.967 175.580 0.387 RESID 5 (V): CA 61.836 61.836 61.145 0.691 RESID 5 (V): CB 32.677 32.677 33.077 -0.400 RESID 5 (V): H 8.686 8.686 8.541 0.145 RESID 6 (V): N 130.778 130.778 129.890 0.888 RESID 6 (V): HA 4.273 4.273 4.351 -0.078 RESID 6 (V): C 176.002 176.002 175.600 0.402 RESID 6 (V): CA 61.318 61.318 60.375 0.943 RESID 6 (V): CB 33.570 33.570 31.086 2.484 RESID 6 (V): H 9.349 9.349 8.968 0.381 RESID 7 (T): N 125.637 125.637 123.817 1.820 RESID 7 (T): HA 3.890 3.890 4.035 -0.145 RESID 7 (T): C 173.670 173.670 174.367 -0.697 RESID 7 (T): CA 66.707 66.707 64.886 1.821 RESID 7 (T): CB 68.545 68.545 69.022 -0.477 RESID 7 (T): H 8.977 8.977 8.575 0.402 RESID 8 (L): N 128.943 128.943 127.413 1.530 RESID 8 (L): HA 4.442 4.442 4.587 -0.145 RESID 8 (L): C 176.805 176.805 176.553 0.252 RESID 8 (L): CA 55.675 55.675 55.262 0.413 RESID 8 (L): CB 42.962 42.962 43.146 -0.184 RESID 8 (L): H 9.259 9.259 8.813 0.446 RESID 9 (A): N 122.590 122.590 121.129 1.461 RESID 9 (A): HA 4.464 4.464 4.648 -0.184 RESID 9 (A): C 175.507 175.507 175.953 -0.446 RESID 9 (A): CA 52.146 52.146 51.173 0.973 RESID 9 (A): CB 21.689 21.689 20.851 0.838 RESID 9 (A): H 8.184 8.184 7.929 0.255 RESID 10 (A): N 125.304 125.304 126.161 -0.857 RESID 10 (A): HA 4.087 4.087 4.130 -0.043 RESID 10 (A): C 178.701 178.701 176.841 1.860 RESID 10 (A): CA 53.174 53.174 52.890 0.284 RESID 10 (A): CB 19.651 19.651 19.427 0.224 RESID 10 (A): H 8.477 8.477 8.540 -0.063 RESID 11 (G): N 107.868 107.868 108.591 -0.723 RESID 11 (G): C 173.360 173.360 174.630 -1.270 RESID 11 (G): CA 44.119 44.119 45.369 -1.250 RESID 11 (G): H 8.526 8.526 8.105 0.421 RESID 12 (D): N 118.081 118.081 120.646 -2.565 RESID 12 (D): HA 4.164 4.164 4.560 -0.396 RESID 12 (D): C 176.548 176.548 176.791 -0.243 RESID 12 (D): CA 54.410 54.410 54.704 -0.294 RESID 12 (D): CB 39.421 39.421 41.627 -2.206 RESID 12 (D): H 8.060 8.060 8.047 0.013 RESID 13 (E): N 114.503 114.503 114.113 0.390 RESID 13 (E): HA 3.486 3.486 3.883 -0.397 RESID 13 (E): C 174.734 174.734 175.272 -0.538 RESID 13 (E): CA 57.388 57.388 57.427 -0.039 RESID 13 (E): CB 27.352 27.352 28.080 -0.728 RESID 13 (E): H 8.784 8.784 8.698 0.086 RESID 14 (A): N 118.545 118.545 119.111 -0.566 RESID 14 (A): HA 4.618 4.618 4.645 -0.027 RESID 14 (A): C 176.977 176.977 176.684 0.293 RESID 14 (A): CA 53.482 53.482 52.796 0.686 RESID 14 (A): CB 22.408 22.408 20.683 1.725 RESID 14 (A): H 8.340 8.340 8.061 0.279 RESID 15 (T): N 122.747 122.747 117.236 5.511 RESID 15 (T): HA 4.184 4.184 4.641 -0.457 RESID 15 (T): C 172.263 172.263 173.096 -0.833 RESID 15 (T): CA 61.843 61.843 63.050 -1.207 RESID 15 (T): CB 66.952 66.952 68.781 -1.829 RESID 15 (T): H 10.136 10.136 7.719 2.417 RESID 16 (Y): N 125.123 125.123 127.010 -1.887 RESID 16 (Y): HA 5.264 5.264 5.025 0.239 RESID 16 (Y): C 172.231 172.231 174.185 -1.954 RESID 16 (Y): CA 53.957 53.957 54.900 -0.943 RESID 16 (Y): CB 39.263 39.263 40.250 -0.987 RESID 16 (Y): H 8.079 8.079 8.517 -0.438 RESID 17 (P): HA 4.342 4.342 4.395 -0.053 RESID 17 (P): C 175.612 175.612 176.256 -0.644 RESID 17 (P): CA 62.666 62.666 62.803 -0.137 RESID 17 (P): CB 31.510 31.510 32.305 -0.795 RESID 18 (K): N 124.035 124.035 125.377 -1.342 RESID 18 (K): HA 4.395 4.395 4.267 0.128 RESID 18 (K): C 175.708 175.708 176.639 -0.931 RESID 18 (K): CA 53.655 53.655 55.691 -2.036 RESID 18 (K): CB 34.005 34.005 33.958 0.047 RESID 18 (K): H 8.493 8.493 8.414 0.079 RESID 19 (A): N 121.217 121.217 125.955 -4.738 RESID 19 (A): HA 3.825 3.825 4.408 -0.583 RESID 19 (A): C 179.360 179.360 178.571 0.789 RESID 19 (A): CA 53.439 53.439 53.155 0.284 RESID 19 (A): CB 17.655 17.655 18.478 -0.823 RESID 19 (A): H 8.181 8.181 8.505 -0.324 RESID 20 (G): N 110.511 110.511 114.979 -4.468 RESID 20 (G): CA 45.132 45.132 45.248 -0.116 RESID 20 (G): H 8.970 8.970 9.127 -0.157 RESID 21 (Q): N 119.934 119.934 118.877 1.057 RESID 21 (Q): HA 4.502 4.502 4.612 -0.110 RESID 21 (Q): C 173.665 173.665 175.043 -1.378 RESID 21 (Q): CA 55.680 55.680 54.785 0.895 RESID 21 (Q): CB 30.357 30.357 31.943 -1.586 RESID 21 (Q): H 8.179 8.179 7.946 0.233 RESID 22 (V): N 121.184 121.184 119.498 1.686 RESID 22 (V): HA 4.321 4.321 4.331 -0.010 RESID 22 (V): C 175.231 175.231 174.866 0.365 RESID 22 (V): CA 61.564 61.564 62.223 -0.659 RESID 22 (V): CB 32.961 32.961 32.112 0.849 RESID 22 (V): H 8.505 8.505 8.258 0.247 RESID 23 (A): N 128.534 128.534 128.299 0.235 RESID 23 (A): HA 4.407 4.407 4.588 -0.181 RESID 23 (A): C 174.523 174.523 175.304 -0.781 RESID 23 (A): CA 50.295 50.295 51.043 -0.748 RESID 23 (A): CB 20.451 20.451 22.366 -1.915 RESID 23 (A): H 8.429 8.429 8.538 -0.109 RESID 24 (V): N 120.915 120.915 124.333 -3.418 RESID 24 (V): HA 4.630 4.630 4.583 0.047 RESID 24 (V): C 176.193 176.193 175.061 1.132 RESID 24 (V): CA 61.229 61.229 61.376 -0.147 RESID 24 (V): CB 31.649 31.649 32.566 -0.917 RESID 24 (V): H 7.749 7.749 8.452 -0.703 RESID 25 (V): N 117.581 117.581 120.782 -3.201 RESID 25 (V): HA 5.753 5.753 4.929 0.824 RESID 25 (V): C 175.625 175.625 173.583 2.042 RESID 25 (V): CA 58.022 58.022 59.240 -1.218 RESID 25 (V): CB 35.799 35.799 36.002 -0.203 RESID 25 (V): H 9.470 9.470 9.141 0.329 RESID 26 (H): N 119.004 119.004 119.939 -0.935 RESID 26 (H): HA 5.708 5.708 5.024 0.684 RESID 26 (H): C 176.486 176.486 173.933 2.553 RESID 26 (H): CA 54.616 54.616 55.055 -0.439 RESID 26 (H): CB 35.532 35.532 33.150 2.382 RESID 26 (H): H 8.478 8.478 8.487 -0.009 RESID 27 (Y): N 117.362 117.362 122.346 -4.984 RESID 27 (Y): HA 6.388 6.388 5.677 0.711 RESID 27 (Y): C 173.969 173.969 174.414 -0.445 RESID 27 (Y): CA 56.104 56.104 55.419 0.685 RESID 27 (Y): CB 44.070 44.070 40.009 4.061 RESID 27 (Y): H 9.754 9.754 8.573 1.181 RESID 28 (T): N 116.185 116.185 120.056 -3.871 RESID 28 (T): HA 4.556 4.556 4.684 -0.128 RESID 28 (T): C 173.615 173.615 173.851 -0.236 RESID 28 (T): CA 63.145 63.145 61.533 1.612 RESID 28 (T): CB 72.780 72.780 71.779 1.001 RESID 28 (T): H 8.456 8.456 8.735 -0.279 RESID 29 (G): N 117.568 117.568 114.084 3.484 RESID 29 (G): C 171.481 171.481 172.588 -1.107 RESID 29 (G): CA 45.730 45.730 45.075 0.655 RESID 29 (G): H 9.447 9.447 8.276 1.171 RESID 30 (T): N 117.374 117.374 114.793 2.581 RESID 30 (T): HA 5.376 5.376 4.951 0.425 RESID 30 (T): C 175.178 175.178 172.930 2.248 RESID 30 (T): CA 59.426 59.426 61.387 -1.961 RESID 30 (T): CB 72.212 72.212 71.641 0.571 RESID 30 (T): H 9.227 9.227 7.230 1.997 RESID 31 (L): N 120.688 120.688 122.484 -1.796 RESID 31 (L): HA 4.649 4.649 4.500 0.149 RESID 31 (L): C 179.920 179.920 178.268 1.652 RESID 31 (L): CA 53.810 53.810 52.609 1.201 RESID 31 (L): CB 42.899 42.899 43.836 -0.937 RESID 31 (L): H 8.514 8.514 8.758 -0.244 RESID 32 (A): N 124.750 124.750 124.648 0.102 RESID 32 (A): HA 4.070 4.070 4.043 0.027 RESID 32 (A): C 178.198 178.198 177.778 0.420 RESID 32 (A): CA 55.131 55.131 54.606 0.525 RESID 32 (A): CB 18.443 18.443 18.823 -0.380 RESID 32 (A): H 9.561 9.561 8.896 0.665 RESID 33 (D): N 114.354 114.354 116.754 -2.400 RESID 33 (D): HA 4.406 4.406 4.592 -0.186 RESID 33 (D): C 177.251 177.251 177.284 -0.033 RESID 33 (D): CA 53.385 53.385 54.320 -0.935 RESID 33 (D): CB 40.030 40.030 40.617 -0.587 RESID 33 (D): H 7.722 7.722 7.894 -0.172 RESID 34 (G): N 108.394 108.394 107.804 0.590 RESID 34 (G): C 174.171 174.171 174.166 0.005 RESID 34 (G): CA 44.757 44.757 44.805 -0.048 RESID 34 (G): H 8.201 8.201 7.749 0.452 RESID 35 (K): N 122.230 122.230 121.729 0.501 RESID 35 (K): HA 4.052 4.052 4.322 -0.270 RESID 35 (K): C 176.470 176.470 176.393 0.077 RESID 35 (K): CA 57.317 57.317 56.565 0.752 RESID 35 (K): CB 32.867 32.867 33.032 -0.165 RESID 35 (K): H 7.893 7.893 7.908 -0.015 RESID 36 (V): N 126.791 126.791 124.936 1.855 RESID 36 (V): HA 4.348 4.348 4.078 0.270 RESID 36 (V): C 177.051 177.051 175.493 1.558 RESID 36 (V): CA 62.220 62.220 63.003 -0.783 RESID 36 (V): CB 32.428 32.428 32.836 -0.408 RESID 36 (V): H 8.554 8.554 8.338 0.216 RESID 37 (F): N 123.931 123.931 125.206 -1.275 RESID 37 (F): HA 5.012 5.012 4.739 0.273 RESID 37 (F): C 174.494 174.494 174.855 -0.361 RESID 37 (F): CA 56.066 56.066 56.178 -0.112 RESID 37 (F): CB 40.607 40.607 41.894 -1.286 RESID 37 (F): H 8.161 8.161 8.413 -0.252 RESID 38 (D): N 118.725 118.725 122.477 -3.752 RESID 38 (D): HA 4.724 4.724 4.593 0.131 RESID 38 (D): C 174.312 174.312 175.617 -1.305 RESID 38 (D): CA 54.803 54.803 55.889 -1.086 RESID 38 (D): CB 44.024 44.024 41.320 2.704 RESID 38 (D): H 6.619 6.619 8.681 -2.062 RESID 39 (S): N 118.390 118.390 121.471 -3.081 RESID 39 (S): HA 4.612 4.612 4.999 -0.387 RESID 39 (S): C 174.710 174.710 175.134 -0.424 RESID 39 (S): CA 56.661 56.661 57.187 -0.526 RESID 39 (S): CB 64.577 64.577 66.823 -2.245 RESID 39 (S): H 8.027 8.027 8.229 -0.202 RESID 40 (S): N 123.658 123.658 117.835 5.823 RESID 40 (S): HA 4.190 4.190 4.193 -0.003 RESID 40 (S): C 176.725 176.725 175.589 1.136 RESID 40 (S): CA 60.977 60.977 60.702 0.275 RESID 40 (S): CB 61.868 61.868 62.400 -0.532 RESID 40 (S): H 8.106 8.106 8.886 -0.780 RESID 41 (R): N 123.343 123.343 120.043 3.300 RESID 41 (R): HA 3.540 3.540 4.071 -0.531 RESID 41 (R): C 179.389 179.389 179.245 0.144 RESID 41 (R): CA 59.159 59.159 58.816 0.343 RESID 41 (R): CB 29.044 29.044 29.625 -0.581 RESID 41 (R): H 7.698 7.698 8.086 -0.388 RESID 42 (T): N 111.923 111.923 117.216 -5.293 RESID 42 (T): HA 3.912 3.912 4.038 -0.126 RESID 42 (T): C 175.726 175.726 175.787 -0.061 RESID 42 (T): CA 64.426 64.426 65.827 -1.401 RESID 42 (T): CB 68.193 68.193 68.646 -0.453 RESID 42 (T): H 7.216 7.216 7.569 -0.353 RESID 43 (R): N 118.233 118.233 120.216 -1.983 RESID 43 (R): HA 4.323 4.323 4.463 -0.140 RESID 43 (R): C 177.438 177.438 176.144 1.294 RESID 43 (R): CA 57.424 57.424 55.270 2.154 RESID 43 (R): CB 31.451 31.451 30.298 1.153 RESID 43 (R): H 7.059 7.059 7.840 -0.781 RESID 44 (G): N 106.057 106.057 108.692 -2.635 RESID 44 (G): C 173.575 173.575 174.279 -0.704 RESID 44 (G): CA 45.915 45.915 45.998 -0.083 RESID 44 (G): H 7.674 7.674 7.885 -0.211 RESID 45 (K): N 118.236 118.236 120.043 -1.807 RESID 45 (K): HA 4.926 4.926 4.878 0.048 RESID 45 (K): C 172.669 172.669 174.137 -1.468 RESID 45 (K): CA 53.059 53.059 53.230 -0.171 RESID 45 (K): CB 34.860 34.860 35.092 -0.232 RESID 45 (K): H 7.296 7.296 7.701 -0.405 RESID 46 (P): HA 3.915 3.915 3.474 0.441 RESID 46 (P): C 174.215 174.215 175.718 -1.503 RESID 46 (P): CA 62.586 62.586 62.186 0.400 RESID 46 (P): CB 32.569 32.569 31.846 0.723 RESID 47 (F): N 123.712 123.712 121.751 1.961 RESID 47 (F): HA 4.851 4.851 4.792 0.059 RESID 47 (F): C 172.892 172.892 173.538 -0.646 RESID 47 (F): CA 56.991 56.991 56.447 0.544 RESID 47 (F): CB 43.021 43.021 43.226 -0.205 RESID 47 (F): H 9.201 9.201 8.585 0.616 RESID 48 (R): N 125.619 125.619 123.045 2.574 RESID 48 (R): HA 5.456 5.456 5.240 0.216 RESID 48 (R): C 174.532 174.532 173.790 0.742 RESID 48 (R): CA 53.663 53.663 53.798 -0.135 RESID 48 (R): CB 33.693 33.693 33.308 0.385 RESID 48 (R): H 7.440 7.440 7.421 0.019 RESID 49 (F): N 117.234 117.234 113.906 3.328 RESID 49 (F): HA 4.659 4.659 4.695 -0.036 RESID 49 (F): C 171.727 171.727 173.628 -1.901 RESID 49 (F): CA 55.946 55.946 56.915 -0.969 RESID 49 (F): CB 41.513 41.513 40.302 1.211 RESID 49 (F): H 8.304 8.304 8.206 0.098 RESID 50 (T): N 119.365 119.365 117.861 1.504 RESID 50 (T): HA 4.334 4.334 4.566 -0.232 RESID 50 (T): C 174.289 174.289 174.902 -0.613 RESID 50 (T): CA 62.216 62.216 63.231 -1.015 RESID 50 (T): CB 67.757 67.757 68.855 -1.098 RESID 50 (T): H 8.734 8.734 8.498 0.236 RESID 51 (V): N 130.756 130.756 128.624 2.132 RESID 51 (V): HA 3.708 3.708 3.986 -0.278 RESID 51 (V): C 177.542 177.542 175.741 1.801 RESID 51 (V): CA 64.419 64.419 63.784 0.635 RESID 51 (V): CB 31.663 31.663 29.310 2.353 RESID 51 (V): H 8.907 8.907 8.460 0.447 RESID 52 (G): N 116.129 116.129 114.834 1.295 RESID 52 (G): C 175.147 175.147 174.613 0.534 RESID 52 (G): CA 46.250 46.250 44.891 1.359 RESID 52 (G): H 9.582 9.582 8.113 1.469 RESID 53 (R): N 117.920 117.920 122.050 -4.130 RESID 53 (R): HA 4.619 4.619 4.626 -0.007 RESID 53 (R): C 176.286 176.286 177.537 -1.251 RESID 53 (R): CA 54.222 54.222 55.238 -1.016 RESID 53 (R): CB 31.656 31.656 31.018 0.638 RESID 53 (R): H 7.971 7.971 8.303 -0.332 RESID 54 (G): N 112.121 112.121 107.903 4.218 RESID 54 (G): C 175.719 175.719 174.733 0.986 RESID 54 (G): CA 46.711 46.711 45.084 1.627 RESID 54 (G): H 8.908 8.908 8.706 0.202 RESID 55 (E): N 119.450 119.450 119.297 0.153 RESID 55 (E): HA 4.110 4.110 4.348 -0.238 RESID 55 (E): C 175.466 175.466 176.742 -1.276 RESID 55 (E): CA 57.513 57.513 57.199 0.314 RESID 55 (E): CB 30.838 30.838 30.014 0.824 RESID 55 (E): H 9.254 9.254 8.728 0.526 RESID 56 (V): N 108.923 108.923 115.173 -6.250 RESID 56 (V): HA 4.179 4.179 4.462 -0.283 RESID 56 (V): C 175.156 175.156 174.886 0.270 RESID 56 (V): CA 57.578 57.578 60.304 -2.726 RESID 56 (V): CB 35.813 35.813 33.413 2.400 RESID 56 (V): H 6.826 6.826 7.386 -0.560 RESID 57 (I): N 111.592 111.592 113.568 -1.976 RESID 57 (I): HA 3.800 3.800 4.293 -0.493 RESID 57 (I): C 177.148 177.148 176.520 0.628 RESID 57 (I): CA 61.852 61.852 59.924 1.928 RESID 57 (I): CB 38.236 38.236 39.212 -0.976 RESID 57 (I): H 7.224 7.224 7.733 -0.509 RESID 58 (R): N 124.810 124.810 122.935 1.875 RESID 58 (R): HA 4.074 4.074 3.861 0.213 RESID 58 (R): C 178.934 178.934 178.630 0.304 RESID 58 (R): CA 59.827 59.827 59.239 0.588 RESID 58 (R): CB 30.907 30.907 29.250 1.657 RESID 58 (R): H 8.722 8.722 8.598 0.124 RESID 59 (G): N 101.886 101.886 107.319 -5.433 RESID 59 (G): C 175.368 175.368 176.081 -0.713 RESID 59 (G): CA 47.926 47.926 47.156 0.770 RESID 59 (G): H 9.330 9.330 8.365 0.965 RESID 60 (W): N 119.582 119.582 121.242 -1.660 RESID 60 (W): HA 4.329 4.329 4.402 -0.073 RESID 60 (W): C 177.247 177.247 178.546 -1.299 RESID 60 (W): CA 59.463 59.463 59.069 0.394 RESID 60 (W): CB 29.228 29.228 28.456 0.772 RESID 60 (W): H 7.419 7.419 7.698 -0.279 RESID 61 (D): N 121.099 121.099 119.626 1.473 RESID 61 (D): HA 4.727 4.727 4.514 0.213 RESID 61 (D): C 178.796 178.796 179.107 -0.311 RESID 61 (D): CA 58.373 58.373 58.007 0.366 RESID 61 (D): CB 41.372 41.372 40.578 0.794 RESID 61 (D): H 7.361 7.361 8.252 -0.891 RESID 62 (E): N 113.092 113.092 119.408 -6.316 RESID 62 (E): HA 4.181 4.181 4.119 0.062 RESID 62 (E): C 179.414 179.414 179.158 0.256 RESID 62 (E): CA 58.466 58.466 58.858 -0.392 RESID 62 (E): CB 30.332 30.332 29.896 0.436 RESID 62 (E): H 8.347 8.347 8.152 0.195 RESID 63 (G): N 108.077 108.077 108.446 -0.369 RESID 63 (G): C 175.101 175.101 176.768 -1.667 RESID 63 (G): CA 47.121 47.121 47.136 -0.015 RESID 63 (G): H 7.896 7.896 8.657 -0.761 RESID 64 (V): N 120.637 120.637 122.391 -1.754 RESID 64 (V): HA 3.760 3.760 3.832 -0.072 RESID 64 (V): C 177.196 177.196 178.089 -0.893 RESID 64 (V): CA 65.704 65.704 65.015 0.689 RESID 64 (V): CB 31.000 31.000 31.686 -0.687 RESID 64 (V): H 8.816 8.816 8.545 0.271 RESID 65 (A): N 116.848 116.848 122.806 -5.958 RESID 65 (A): HA 4.177 4.177 4.137 0.040 RESID 65 (A): C 177.710 177.710 178.683 -0.973 RESID 65 (A): CA 54.165 54.165 54.549 -0.384 RESID 65 (A): CB 18.466 18.466 18.925 -0.459 RESID 65 (A): H 6.552 6.552 7.812 -1.260 RESID 66 (Q): N 112.649 112.649 115.833 -3.184 RESID 66 (Q): HA 4.334 4.334 4.492 -0.158 RESID 66 (Q): C 175.697 175.697 175.436 0.261 RESID 66 (Q): CA 55.488 55.488 55.472 0.016 RESID 66 (Q): CB 30.108 30.108 29.018 1.090 RESID 66 (Q): H 7.134 7.134 7.805 -0.671 RESID 67 (M): N 122.493 122.493 118.769 3.724 RESID 67 (M): HA 4.816 4.816 4.844 -0.028 RESID 67 (M): C 171.954 171.954 174.885 -2.931 RESID 67 (M): CA 55.001 55.001 53.852 1.149 RESID 67 (M): CB 35.886 35.886 36.353 -0.467 RESID 67 (M): H 7.851 7.851 7.745 0.106 RESID 68 (S): N 107.708 107.708 114.235 -6.527 RESID 68 (S): HA 4.885 4.885 4.470 0.415 RESID 68 (S): C 176.173 176.173 174.127 2.046 RESID 68 (S): CA 54.627 54.627 56.092 -1.465 RESID 68 (S): CB 65.918 65.918 65.427 0.491 RESID 68 (S): H 8.108 8.108 8.131 -0.023 RESID 69 (V): N 120.074 120.074 122.543 -2.469 RESID 69 (V): HA 3.067 3.067 3.616 -0.549 RESID 69 (V): C 176.552 176.552 176.952 -0.400 RESID 69 (V): CA 67.002 67.002 64.742 2.260 RESID 69 (V): CB 31.681 31.681 30.566 1.115 RESID 69 (V): H 7.515 7.515 8.168 -0.653 RESID 70 (G): N 116.701 116.701 113.950 2.751 RESID 70 (G): C 173.809 173.809 173.460 0.349 RESID 70 (G): CA 44.335 44.335 45.192 -0.857 RESID 70 (G): H 8.870 8.870 8.392 0.478 RESID 71 (Q): N 123.501 123.501 120.103 3.398 RESID 71 (Q): HA 4.121 4.121 4.791 -0.670 RESID 71 (Q): C 174.178 174.178 174.116 0.062 RESID 71 (Q): CA 55.600 55.600 54.685 0.915 RESID 71 (Q): CB 30.488 30.488 32.033 -1.545 RESID 71 (Q): H 8.669 8.669 7.955 0.714 RESID 72 (R): N 124.017 124.017 125.452 -1.435 RESID 72 (R): HA 5.578 5.578 5.472 0.106 RESID 72 (R): C 175.528 175.528 174.147 1.381 RESID 72 (R): CA 53.827 53.827 54.358 -0.530 RESID 72 (R): CB 33.646 33.646 33.961 -0.315 RESID 72 (R): H 8.636 8.636 8.709 -0.073 RESID 73 (A): N 130.252 130.252 127.553 2.699 RESID 73 (A): HA 5.175 5.175 5.090 0.085 RESID 73 (A): C 174.432 174.432 174.859 -0.427 RESID 73 (A): CA 50.938 50.938 51.236 -0.298 RESID 73 (A): CB 23.525 23.525 23.381 0.144 RESID 73 (A): H 9.802 9.802 9.198 0.604 RESID 74 (K): N 119.717 119.717 119.237 0.480 RESID 74 (K): HA 5.356 5.356 4.648 0.708 RESID 74 (K): C 175.189 175.189 175.357 -0.168 RESID 74 (K): CA 54.725 54.725 55.376 -0.651 RESID 74 (K): CB 33.942 33.942 33.757 0.185 RESID 74 (K): H 9.201 9.201 8.359 0.842 RESID 75 (L): N 125.450 125.450 128.697 -3.247 RESID 75 (L): HA 5.272 5.272 5.018 0.254 RESID 75 (L): C 176.418 176.418 175.197 1.221 RESID 75 (L): CA 53.268 53.268 53.862 -0.594 RESID 75 (L): CB 43.546 43.546 43.372 0.174 RESID 75 (L): H 9.574 9.574 8.753 0.821 RESID 76 (V): N 126.441 126.441 128.691 -2.250 RESID 76 (V): HA 4.704 4.704 5.167 -0.463 RESID 76 (V): C 177.045 177.045 174.735 2.310 RESID 76 (V): CA 62.353 62.353 60.730 1.623 RESID 76 (V): CB 32.334 32.334 32.923 -0.589 RESID 76 (V): H 9.124 9.124 8.977 0.147 RESID 77 (C): N 126.617 126.617 126.514 0.103 RESID 77 (C): HA 4.996 4.996 5.545 -0.549 RESID 77 (C): C 173.221 173.221 173.378 -0.157 RESID 77 (C): CA 57.753 57.753 55.057 2.696 RESID 77 (C): CB 29.787 29.787 31.657 -1.870 RESID 77 (C): H 9.649 9.649 8.986 0.663 RESID 78 (S): N 120.981 120.981 116.506 4.475 RESID 78 (S): HA 4.658 4.658 4.725 -0.067 RESID 78 (S): C 172.804 172.804 174.396 -1.592 RESID 78 (S): CA 58.055 58.055 56.905 1.150 RESID 78 (S): CB 62.088 62.088 63.503 -1.415 RESID 78 (S): H 8.649 8.649 8.329 0.320 RESID 79 (P): HA 4.387 4.387 4.390 -0.003 RESID 79 (P): C 179.963 179.963 177.759 2.204 RESID 79 (P): CA 66.459 66.459 65.147 1.312 RESID 79 (P): CB 31.261 31.261 31.753 -0.492 RESID 80 (D): N 115.842 115.842 118.509 -2.667 RESID 80 (D): HA 4.361 4.361 4.480 -0.119 RESID 80 (D): C 176.421 176.421 176.753 -0.332 RESID 80 (D): CA 56.142 56.142 56.320 -0.178 RESID 80 (D): CB 39.358 39.358 40.280 -0.922 RESID 80 (D): H 8.806 8.806 8.707 0.099 RESID 81 (Y): N 122.100 122.100 117.494 4.606 RESID 81 (Y): HA 4.338 4.338 4.513 -0.175 RESID 81 (Y): C 173.349 173.349 173.486 -0.137 RESID 81 (Y): CA 57.877 57.877 56.696 1.181 RESID 81 (Y): CB 38.114 38.114 38.809 -0.695 RESID 81 (Y): H 8.176 8.176 7.439 0.737 RESID 82 (A): N 125.509 125.509 120.948 4.561 RESID 82 (A): HA 4.376 4.376 4.264 0.112 RESID 82 (A): C 175.937 175.937 175.812 0.125 RESID 82 (A): CA 52.187 52.187 50.975 1.212 RESID 82 (A): CB 18.889 18.889 20.155 -1.266 RESID 82 (A): H 7.762 7.762 7.429 0.333 RESID 83 (Y): N 122.420 122.420 117.048 5.372 RESID 83 (Y): HA 4.533 4.533 4.531 0.002 RESID 83 (Y): C 176.565 176.565 176.004 0.561 RESID 83 (Y): CA 59.098 59.098 55.388 3.710 RESID 83 (Y): CB 38.043 38.043 36.518 1.525 RESID 83 (Y): H 9.456 9.456 7.635 1.821 RESID 84 (G): N 108.224 108.224 108.970 -0.746 RESID 84 (G): C 175.473 175.473 175.782 -0.309 RESID 84 (G): CA 46.650 46.650 46.170 0.479 RESID 84 (G): H 8.547 8.547 8.178 0.369 RESID 85 (S): HA 4.160 4.160 4.154 0.006 RESID 85 (S): C 176.922 176.922 176.547 0.375 RESID 85 (S): CA 60.148 60.148 62.132 -1.984 RESID 85 (S): CB 62.896 62.896 62.894 0.002 RESID 86 (R): N 120.244 120.244 121.984 -1.740 RESID 86 (R): HA 4.182 4.182 4.135 0.047 RESID 86 (R): C 179.197 179.197 177.378 1.819 RESID 86 (R): CA 57.775 57.775 57.638 0.137 RESID 86 (R): CB 31.076 31.076 30.505 0.571 RESID 86 (R): H 8.271 8.271 8.292 -0.021 RESID 87 (G): N 103.692 103.692 106.852 -3.160 RESID 87 (G): C 171.392 171.392 173.481 -2.089 RESID 87 (G): CA 44.843 44.843 45.066 -0.223 RESID 87 (G): H 7.310 7.310 7.628 -0.318 RESID 88 (H): N 121.475 121.475 117.544 3.931 RESID 88 (H): HA 5.031 5.031 4.980 0.051 RESID 88 (H): C 172.580 172.580 173.073 -0.493 RESID 88 (H): CA 52.993 52.993 54.675 -1.682 RESID 88 (H): CB 32.780 32.780 32.906 -0.126 RESID 88 (H): H 8.710 8.710 8.199 0.511 RESID 89 (P): HA 4.089 4.089 4.474 -0.385 RESID 89 (P): CA 65.056 65.056 64.271 0.785 RESID 89 (P): CB 31.815 31.815 31.197 0.618 RESID 90 (G): C 174.040 174.040 174.172 -0.132 RESID 90 (G): CA 45.182 45.182 45.755 -0.573 RESID 91 (V): N 119.243 119.243 118.426 0.817 RESID 91 (V): HA 4.118 4.118 4.628 -0.510 RESID 91 (V): C 174.478 174.478 175.044 -0.566 RESID 91 (V): CA 64.294 64.294 63.031 1.263 RESID 91 (V): CB 35.916 35.916 34.944 0.972 RESID 91 (V): H 8.206 8.206 7.707 0.499 RESID 92 (I): N 119.119 119.119 118.469 0.650 RESID 92 (I): HA 4.466 4.466 4.584 -0.118 RESID 92 (I): C 174.440 174.440 173.565 0.875 RESID 92 (I): CA 56.215 56.215 58.297 -2.082 RESID 92 (I): CB 40.820 40.820 41.557 -0.737 RESID 92 (I): H 8.366 8.366 8.079 0.287 RESID 93 (P): HA 4.676 4.676 4.774 -0.098 RESID 93 (P): CA 62.002 62.002 61.186 0.816 RESID 93 (P): CB 31.192 31.192 31.310 -0.118 RESID 94 (P): HA 3.691 3.691 4.262 -0.571 RESID 94 (P): C 176.019 176.019 175.991 0.028 RESID 94 (P): CA 63.639 63.639 63.022 0.617 RESID 94 (P): CB 33.189 33.189 31.307 1.882 RESID 95 (N): N 116.901 116.901 117.841 -0.940 RESID 95 (N): HA 3.885 3.885 4.237 -0.352 RESID 95 (N): C 173.385 173.385 173.546 -0.161 RESID 95 (N): CA 54.406 54.406 54.406 0.000 RESID 95 (N): CB 37.300 37.300 36.282 1.018 RESID 95 (N): H 8.160 8.160 8.570 -0.410 RESID 96 (A): N 121.349 121.349 121.898 -0.549 RESID 96 (A): HA 4.340 4.340 4.671 -0.331 RESID 96 (A): C 177.043 177.043 176.275 0.768 RESID 96 (A): CA 52.634 52.634 50.656 1.978 RESID 96 (A): CB 20.669 20.669 22.252 -1.583 RESID 96 (A): H 7.767 7.767 7.439 0.328 RESID 97 (T): N 121.606 121.606 116.998 4.608 RESID 97 (T): HA 4.594 4.594 4.240 0.354 RESID 97 (T): C 175.012 175.012 174.354 0.658 RESID 97 (T): CA 63.269 63.269 64.003 -0.734 RESID 97 (T): CB 69.280 69.280 69.132 0.148 RESID 97 (T): H 8.451 8.451 8.340 0.111 RESID 98 (L): N 128.165 128.165 125.643 2.522 RESID 98 (L): HA 4.839 4.839 4.688 0.151 RESID 98 (L): C 175.060 175.060 175.262 -0.202 RESID 98 (L): CA 53.303 53.303 53.733 -0.430 RESID 98 (L): CB 45.999 45.999 45.404 0.595 RESID 98 (L): H 8.568 8.568 8.532 0.036 RESID 99 (T): N 117.629 117.629 118.198 -0.569 RESID 99 (T): HA 5.217 5.217 4.985 0.232 RESID 99 (T): C 173.189 173.189 173.643 -0.454 RESID 99 (T): CA 61.960 61.960 61.711 0.249 RESID 99 (T): CB 69.970 69.970 69.509 0.461 RESID 99 (T): H 8.275 8.275 8.346 -0.071 RESID 100 (F): N 123.058 123.058 127.204 -4.146 RESID 100 (F): HA 5.602 5.602 5.090 0.512 RESID 100 (F): C 173.902 173.902 176.002 -2.100 RESID 100 (F): CA 55.638 55.638 56.788 -1.150 RESID 100 (F): CB 42.687 42.687 41.037 1.650 RESID 100 (F): H 9.451 9.451 9.312 0.139 RESID 101 (D): N 125.593 125.593 126.003 -0.410 RESID 101 (D): HA 5.063 5.063 4.975 0.088 RESID 101 (D): C 176.641 176.641 176.118 0.523 RESID 101 (D): CA 53.325 53.325 55.572 -2.247 RESID 101 (D): CB 41.970 41.970 41.533 0.437 RESID 101 (D): H 8.813 8.813 9.059 -0.246 RESID 102 (V): N 127.441 127.441 125.878 1.563 RESID 102 (V): HA 5.001 5.001 4.945 0.056 RESID 102 (V): C 172.994 172.994 174.709 -1.715 RESID 102 (V): CA 61.143 61.143 61.427 -0.284 RESID 102 (V): CB 35.199 35.199 34.322 0.878 RESID 102 (V): H 9.562 9.562 8.985 0.577 RESID 103 (E): N 127.690 127.690 127.455 0.235 RESID 103 (E): HA 5.294 5.294 5.131 0.163 RESID 103 (E): C 175.255 175.255 175.431 -0.176 RESID 103 (E): CA 53.860 53.860 54.162 -0.302 RESID 103 (E): CB 33.796 33.796 32.084 1.712 RESID 103 (E): H 9.073 9.073 8.695 0.378 RESID 104 (L): N 127.496 127.496 128.353 -0.857 RESID 104 (L): HA 4.649 4.649 4.212 0.437 RESID 104 (L): C 174.583 174.583 175.833 -1.250 RESID 104 (L): CA 54.245 54.245 55.510 -1.265 RESID 104 (L): CB 41.304 41.304 41.628 -0.324 RESID 104 (L): H 8.392 8.392 8.856 -0.464 RESID 105 (L): N 129.426 129.426 129.195 0.231 RESID 105 (L): HA 4.190 4.190 4.580 -0.390 RESID 105 (L): C 177.789 177.789 176.125 1.664 RESID 105 (L): CA 57.198 57.198 55.620 1.578 RESID 105 (L): CB 42.676 42.676 44.038 -1.361 RESID 105 (L): H 9.122 9.122 9.023 0.099 RESID 106 (R): N 111.747 111.747 113.909 -2.162 RESID 106 (R): HA 4.344 4.344 4.504 -0.160 RESID 106 (R): C 172.331 172.331 173.337 -1.006 RESID 106 (R): CA 55.556 55.556 55.252 0.304 RESID 106 (R): CB 33.157 33.157 32.672 0.485 RESID 106 (R): H 7.540 7.540 7.981 -0.441 RESID 107 (V): N 119.614 119.614 119.786 -0.172 RESID 107 (V): HA 4.839 4.839 4.275 0.564 RESID 107 (V): C 175.030 175.030 173.989 1.041 RESID 107 (V): CA 60.719 60.719 60.019 0.700 RESID 107 (V): CB 34.091 34.091 34.358 -0.267 RESID 107 (V): H 8.075 8.075 8.454 -0.379 N HA C CA CB H RESID 3 (V): -0.907 0.278 -0.058 -1.089 0.721 0.252 RESID 4 (Q): -0.688 -0.195 0.251 0.693 -1.307 -0.618 RESID 5 (V): 1.149 -0.400 0.387 0.691 -0.400 0.145 RESID 6 (V): 0.888 -0.078 0.402 0.943 2.484 0.381 RESID 7 (T): 1.820 -0.145 -0.697 1.821 -0.477 0.402 RESID 8 (L): 1.530 -0.145 0.252 0.413 -0.184 0.446 RESID 9 (A): 1.461 -0.184 -0.446 0.973 0.838 0.255 RESID 10 (A): -0.857 -0.043 1.860 0.284 0.224 -0.063 RESID 11 (G): -0.723 ----- -1.270 -1.250 ----- 0.421 RESID 12 (D): -2.565 -0.396 -0.243 -0.294 -2.206 0.013 RESID 13 (E): 0.390 -0.397 -0.538 -0.039 -0.728 0.086 RESID 14 (A): -0.566 -0.027 0.293 0.686 1.725 0.279 RESID 15 (T): 5.511 -0.457 -0.833 -1.207 -1.829 2.417 RESID 16 (Y): -1.887 0.239 -1.954 -0.943 -0.987 -0.438 RESID 17 (P): ----- -0.053 -0.644 -0.137 -0.795 ----- RESID 18 (K): -1.342 0.128 -0.931 -2.036 0.047 0.079 RESID 19 (A): -4.738 -0.583 0.789 0.284 -0.823 -0.324 RESID 20 (G): -4.468 ----- ----- -0.116 ----- -0.157 RESID 21 (Q): 1.057 -0.110 -1.378 0.895 -1.586 0.233 RESID 22 (V): 1.686 -0.010 0.365 -0.659 0.849 0.247 RESID 23 (A): 0.235 -0.181 -0.781 -0.748 -1.915 -0.109 RESID 24 (V): -3.418 0.047 1.132 -0.147 -0.917 -0.703 RESID 25 (V): -3.201 0.824 2.042 -1.218 -0.203 0.329 RESID 26 (H): -0.935 0.684 2.553 -0.439 2.382 -0.009 RESID 27 (Y): -4.984 0.711 -0.445 0.685 4.061 1.181 RESID 28 (T): -3.871 -0.128 -0.236 1.612 1.001 -0.279 RESID 29 (G): 3.484 ----- -1.107 0.655 ----- 1.171 RESID 30 (T): 2.581 0.425 2.248 -1.961 0.571 1.997 RESID 31 (L): -1.796 0.149 1.652 1.201 -0.937 -0.244 RESID 32 (A): 0.102 0.027 0.420 0.525 -0.380 0.665 RESID 33 (D): -2.400 -0.186 -0.033 -0.935 -0.587 -0.172 RESID 34 (G): 0.590 ----- 0.005 -0.048 ----- 0.452 RESID 35 (K): 0.501 -0.270 0.077 0.752 -0.165 -0.015 RESID 36 (V): 1.855 0.270 1.558 -0.783 -0.408 0.216 RESID 37 (F): -1.275 0.273 -0.361 -0.112 -1.286 -0.252 RESID 38 (D): -3.752 0.131 -1.305 -1.086 2.704 -2.062 RESID 39 (S): -3.081 -0.387 -0.424 -0.526 -2.245 -0.202 RESID 40 (S): 5.823 -0.003 1.136 0.275 -0.532 -0.780 RESID 41 (R): 3.300 -0.531 0.144 0.343 -0.581 -0.388 RESID 42 (T): -5.293 -0.126 -0.061 -1.401 -0.453 -0.353 RESID 43 (R): -1.983 -0.140 1.294 2.154 1.153 -0.781 RESID 44 (G): -2.635 ----- -0.704 -0.083 ----- -0.211 RESID 45 (K): -1.807 0.048 -1.468 -0.171 -0.232 -0.405 RESID 46 (P): ----- 0.441 -1.503 0.400 0.723 ----- RESID 47 (F): 1.961 0.059 -0.646 0.544 -0.205 0.616 RESID 48 (R): 2.574 0.216 0.742 -0.135 0.385 0.019 RESID 49 (F): 3.328 -0.036 -1.901 -0.969 1.211 0.098 RESID 50 (T): 1.504 -0.232 -0.613 -1.015 -1.098 0.236 RESID 51 (V): 2.132 -0.278 1.801 0.635 2.353 0.447 RESID 52 (G): 1.295 ----- 0.534 1.359 ----- 1.469 RESID 53 (R): -4.130 -0.007 -1.251 -1.016 0.638 -0.332 RESID 54 (G): 4.218 ----- 0.986 1.627 ----- 0.202 RESID 55 (E): 0.153 -0.238 -1.276 0.314 0.824 0.526 RESID 56 (V): -6.250 -0.283 0.270 -2.726 2.400 -0.560 RESID 57 (I): -1.976 -0.493 0.628 1.928 -0.976 -0.509 RESID 58 (R): 1.875 0.213 0.304 0.588 1.657 0.124 RESID 59 (G): -5.433 ----- -0.713 0.770 ----- 0.965 RESID 60 (W): -1.660 -0.073 -1.299 0.394 0.772 -0.279 RESID 61 (D): 1.473 0.213 -0.311 0.366 0.794 -0.891 RESID 62 (E): -6.316 0.062 0.256 -0.392 0.436 0.195 RESID 63 (G): -0.369 ----- -1.667 -0.015 ----- -0.761 RESID 64 (V): -1.754 -0.072 -0.893 0.689 -0.687 0.271 RESID 65 (A): -5.958 0.040 -0.973 -0.384 -0.459 -1.260 RESID 66 (Q): -3.184 -0.158 0.261 0.016 1.090 -0.671 RESID 67 (M): 3.724 -0.028 -2.931 1.149 -0.467 0.106 RESID 68 (S): -6.527 0.415 2.046 -1.465 0.491 -0.023 RESID 69 (V): -2.469 -0.549 -0.400 2.260 1.115 -0.653 RESID 70 (G): 2.751 ----- 0.349 -0.857 ----- 0.478 RESID 71 (Q): 3.398 -0.670 0.062 0.915 -1.545 0.714 RESID 72 (R): -1.435 0.106 1.381 -0.530 -0.315 -0.073 RESID 73 (A): 2.699 0.085 -0.427 -0.298 0.144 0.604 RESID 74 (K): 0.480 0.708 -0.168 -0.651 0.185 0.842 RESID 75 (L): -3.247 0.254 1.221 -0.594 0.174 0.821 RESID 76 (V): -2.250 -0.463 2.310 1.623 -0.589 0.147 RESID 77 (C): 0.103 -0.549 -0.157 2.696 -1.870 0.663 RESID 78 (S): 4.475 -0.067 -1.592 1.150 -1.415 0.320 RESID 79 (P): ----- -0.003 2.204 1.312 -0.492 ----- RESID 80 (D): -2.667 -0.119 -0.332 -0.178 -0.922 0.099 RESID 81 (Y): 4.606 -0.175 -0.137 1.181 -0.695 0.737 RESID 82 (A): 4.561 0.112 0.125 1.212 -1.266 0.333 RESID 83 (Y): 5.372 0.002 0.561 3.710 1.525 1.821 RESID 84 (G): -0.746 ----- -0.309 0.479 ----- 0.369 RESID 85 (S): ----- 0.006 0.375 -1.984 0.002 ----- RESID 86 (R): -1.740 0.047 1.819 0.137 0.571 -0.021 RESID 87 (G): -3.160 ----- -2.089 -0.223 ----- -0.318 RESID 88 (H): 3.931 0.051 -0.493 -1.682 -0.126 0.511 RESID 89 (P): ----- -0.385 ----- 0.785 0.618 ----- RESID 90 (G): ----- ----- -0.132 -0.573 ----- ----- RESID 91 (V): 0.817 -0.510 -0.566 1.263 0.972 0.499 RESID 92 (I): 0.650 -0.118 0.875 -2.082 -0.737 0.287 RESID 93 (P): ----- -0.098 ----- 0.816 -0.118 ----- RESID 94 (P): ----- -0.571 0.028 0.617 1.882 ----- RESID 95 (N): -0.940 -0.352 -0.161 0.000 1.018 -0.410 RESID 96 (A): -0.549 -0.331 0.768 1.978 -1.583 0.328 RESID 97 (T): 4.608 0.354 0.658 -0.734 0.148 0.111 RESID 98 (L): 2.522 0.151 -0.202 -0.430 0.595 0.036 RESID 99 (T): -0.569 0.232 -0.454 0.249 0.461 -0.071 RESID 100 (F): -4.146 0.512 -2.100 -1.150 1.650 0.139 RESID 101 (D): -0.410 0.088 0.523 -2.247 0.437 -0.246 RESID 102 (V): 1.563 0.056 -1.715 -0.284 0.878 0.577 RESID 103 (E): 0.235 0.163 -0.176 -0.302 1.712 0.378 RESID 104 (L): -0.857 0.437 -1.250 -1.265 -0.324 -0.464 RESID 105 (L): 0.231 -0.390 1.664 1.578 -1.361 0.099 RESID 106 (R): -2.162 -0.160 -1.006 0.304 0.485 -0.441 RESID 107 (V): -0.172 0.564 1.041 0.700 -0.267 -0.379 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 97 Average Difference: 0.299 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: 0.013 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 103 Average Difference: 0.026 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 106 Average Difference: -0.099 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 92 Average Difference: -0.081 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 97 Average Difference: -0.113 +/- 0.635 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.004 0.525 RESID 2 (G): CA 45.354 45.354 45.014 0.340 RESID 3 (V): N 118.483 118.483 118.978 -0.495 RESID 3 (V): HA 4.960 4.960 4.602 0.358 RESID 3 (V): C 173.461 173.461 173.418 0.043 RESID 3 (V): CA 59.148 59.148 61.257 -2.109 RESID 3 (V): CB 34.592 34.592 34.312 0.280 RESID 3 (V): H 7.648 7.648 7.416 0.232 RESID 4 (Q): N 127.234 127.234 128.175 -0.941 RESID 4 (Q): HA 4.581 4.581 4.733 -0.152 RESID 4 (Q): C 174.306 174.306 173.807 0.499 RESID 4 (Q): CA 54.225 54.225 54.846 -0.621 RESID 4 (Q): CB 31.167 31.167 32.914 -1.747 RESID 4 (Q): H 8.249 8.249 8.883 -0.634 RESID 5 (V): N 125.759 125.759 124.496 1.263 RESID 5 (V): HA 4.567 4.567 5.292 -0.725 RESID 5 (V): C 175.967 175.967 174.931 1.036 RESID 5 (V): CA 61.836 61.836 59.614 2.223 RESID 5 (V): CB 32.677 32.677 33.937 -1.260 RESID 5 (V): H 8.686 8.686 8.574 0.112 RESID 6 (V): N 130.778 130.778 130.666 0.112 RESID 6 (V): HA 4.273 4.273 4.474 -0.202 RESID 6 (V): C 176.002 176.002 175.457 0.545 RESID 6 (V): CA 61.318 61.318 60.377 0.941 RESID 6 (V): CB 33.570 33.570 33.101 0.469 RESID 6 (V): H 9.349 9.349 8.907 0.442 RESID 7 (T): N 125.637 125.637 123.981 1.656 RESID 7 (T): HA 3.890 3.890 4.091 -0.201 RESID 7 (T): C 173.670 173.670 174.138 -0.468 RESID 7 (T): CA 66.707 66.707 64.831 1.876 RESID 7 (T): CB 68.545 68.545 69.125 -0.580 RESID 7 (T): H 8.977 8.977 8.710 0.267 RESID 8 (L): N 128.943 128.943 124.943 4.000 RESID 8 (L): HA 4.442 4.442 4.651 -0.209 RESID 8 (L): C 176.805 176.805 176.471 0.334 RESID 8 (L): CA 55.675 55.675 54.788 0.887 RESID 8 (L): CB 42.962 42.962 43.560 -0.598 RESID 8 (L): H 9.259 9.259 8.701 0.558 RESID 9 (A): N 122.590 122.590 122.251 0.339 RESID 9 (A): HA 4.464 4.464 4.650 -0.186 RESID 9 (A): C 175.507 175.507 176.037 -0.530 RESID 9 (A): CA 52.146 52.146 51.324 0.822 RESID 9 (A): CB 21.689 21.689 20.594 1.095 RESID 9 (A): H 8.184 8.184 8.032 0.152 RESID 10 (A): N 125.304 125.304 126.234 -0.930 RESID 10 (A): HA 4.087 4.087 4.123 -0.036 RESID 10 (A): C 178.701 178.701 176.952 1.749 RESID 10 (A): CA 53.174 53.174 52.889 0.285 RESID 10 (A): CB 19.651 19.651 19.300 0.351 RESID 10 (A): H 8.477 8.477 8.484 -0.007 RESID 11 (G): N 107.868 107.868 110.154 -2.286 RESID 11 (G): C 173.360 173.360 174.758 -1.398 RESID 11 (G): CA 44.119 44.119 45.025 -0.906 RESID 11 (G): H 8.526 8.526 8.335 0.191 RESID 12 (D): N 118.081 118.081 120.426 -2.345 RESID 12 (D): HA 4.164 4.164 4.444 -0.280 RESID 12 (D): C 176.548 176.548 176.877 -0.329 RESID 12 (D): CA 54.410 54.410 54.753 -0.343 RESID 12 (D): CB 39.421 39.421 41.864 -2.443 RESID 12 (D): H 8.060 8.060 8.047 0.013 RESID 13 (E): N 114.503 114.503 116.537 -2.034 RESID 13 (E): HA 3.486 3.486 3.881 -0.395 RESID 13 (E): C 174.734 174.734 175.003 -0.269 RESID 13 (E): CA 57.388 57.388 56.953 0.435 RESID 13 (E): CB 27.352 27.352 27.244 0.108 RESID 13 (E): H 8.784 8.784 8.644 0.140 RESID 14 (A): N 118.545 118.545 120.102 -1.557 RESID 14 (A): HA 4.618 4.618 4.611 0.007 RESID 14 (A): C 176.977 176.977 176.520 0.457 RESID 14 (A): CA 53.482 53.482 53.032 0.450 RESID 14 (A): CB 22.408 22.408 21.163 1.245 RESID 14 (A): H 8.340 8.340 7.743 0.597 RESID 15 (T): N 122.747 122.747 118.296 4.451 RESID 15 (T): HA 4.184 4.184 4.735 -0.551 RESID 15 (T): C 172.263 172.263 172.738 -0.475 RESID 15 (T): CA 61.843 61.843 62.657 -0.815 RESID 15 (T): CB 66.952 66.952 68.680 -1.728 RESID 15 (T): H 10.136 10.136 8.513 1.623 RESID 16 (Y): N 125.123 125.123 127.283 -2.160 RESID 16 (Y): HA 5.264 5.264 5.150 0.114 RESID 16 (Y): C 172.231 172.231 174.115 -1.884 RESID 16 (Y): CA 53.957 53.957 54.906 -0.949 RESID 16 (Y): CB 39.263 39.263 40.324 -1.061 RESID 16 (Y): H 8.079 8.079 8.404 -0.325 RESID 17 (P): HA 4.342 4.342 4.423 -0.081 RESID 17 (P): C 175.612 175.612 175.666 -0.054 RESID 17 (P): CA 62.666 62.666 62.821 -0.155 RESID 17 (P): CB 31.510 31.510 32.869 -1.359 RESID 18 (K): N 124.035 124.035 122.729 1.306 RESID 18 (K): HA 4.395 4.395 4.335 0.060 RESID 18 (K): C 175.708 175.708 176.829 -1.121 RESID 18 (K): CA 53.655 53.655 54.981 -1.326 RESID 18 (K): CB 34.005 34.005 33.911 0.094 RESID 18 (K): H 8.493 8.493 8.344 0.149 RESID 19 (A): N 121.217 121.217 127.652 -6.435 RESID 19 (A): HA 3.825 3.825 4.239 -0.414 RESID 19 (A): C 179.360 179.360 178.332 1.028 RESID 19 (A): CA 53.439 53.439 53.256 0.183 RESID 19 (A): CB 17.655 17.655 18.083 -0.428 RESID 19 (A): H 8.181 8.181 8.627 -0.446 RESID 20 (G): N 110.511 110.511 113.334 -2.823 RESID 20 (G): CA 45.132 45.132 44.803 0.329 RESID 20 (G): H 8.970 8.970 9.021 -0.051 RESID 21 (Q): N 119.934 119.934 119.426 0.508 RESID 21 (Q): HA 4.502 4.502 4.425 0.077 RESID 21 (Q): C 173.665 173.665 174.248 -0.583 RESID 21 (Q): CA 55.680 55.680 55.876 -0.196 RESID 21 (Q): CB 30.357 30.357 31.027 -0.670 RESID 21 (Q): H 8.179 8.179 7.921 0.258 RESID 22 (V): N 121.184 121.184 119.137 2.047 RESID 22 (V): HA 4.321 4.321 4.714 -0.393 RESID 22 (V): C 175.231 175.231 173.471 1.760 RESID 22 (V): CA 61.564 61.564 59.910 1.654 RESID 22 (V): CB 32.961 32.961 33.493 -0.532 RESID 22 (V): H 8.505 8.505 8.228 0.277 RESID 23 (A): N 128.534 128.534 130.458 -1.924 RESID 23 (A): HA 4.407 4.407 4.732 -0.325 RESID 23 (A): C 174.523 174.523 174.974 -0.451 RESID 23 (A): CA 50.295 50.295 49.740 0.554 RESID 23 (A): CB 20.451 20.451 22.706 -2.255 RESID 23 (A): H 8.429 8.429 8.899 -0.470 RESID 24 (V): N 120.915 120.915 121.788 -0.873 RESID 24 (V): HA 4.630 4.630 4.551 0.079 RESID 24 (V): C 176.193 176.193 174.788 1.405 RESID 24 (V): CA 61.229 61.229 61.807 -0.578 RESID 24 (V): CB 31.649 31.649 33.336 -1.687 RESID 24 (V): H 7.749 7.749 8.315 -0.566 RESID 25 (V): N 117.581 117.581 120.429 -2.848 RESID 25 (V): HA 5.753 5.753 4.936 0.817 RESID 25 (V): C 175.625 175.625 173.662 1.963 RESID 25 (V): CA 58.022 58.022 59.169 -1.147 RESID 25 (V): CB 35.799 35.799 36.074 -0.275 RESID 25 (V): H 9.470 9.470 8.829 0.641 RESID 26 (H): N 119.004 119.004 120.310 -1.306 RESID 26 (H): HA 5.708 5.708 4.989 0.719 RESID 26 (H): C 176.486 176.486 174.138 2.348 RESID 26 (H): CA 54.616 54.616 55.128 -0.512 RESID 26 (H): CB 35.532 35.532 32.437 3.095 RESID 26 (H): H 8.478 8.478 8.563 -0.085 RESID 27 (Y): N 117.362 117.362 122.450 -5.088 RESID 27 (Y): HA 6.388 6.388 5.633 0.755 RESID 27 (Y): C 173.969 173.969 174.425 -0.456 RESID 27 (Y): CA 56.104 56.104 55.327 0.777 RESID 27 (Y): CB 44.070 44.070 40.085 3.985 RESID 27 (Y): H 9.754 9.754 8.568 1.186 RESID 28 (T): N 116.185 116.185 119.531 -3.346 RESID 28 (T): HA 4.556 4.556 4.666 -0.110 RESID 28 (T): C 173.615 173.615 173.778 -0.163 RESID 28 (T): CA 63.145 63.145 61.517 1.628 RESID 28 (T): CB 72.780 72.780 71.936 0.843 RESID 28 (T): H 8.456 8.456 8.765 -0.309 RESID 29 (G): N 117.568 117.568 113.044 4.524 RESID 29 (G): C 171.481 171.481 173.021 -1.540 RESID 29 (G): CA 45.730 45.730 45.033 0.696 RESID 29 (G): H 9.447 9.447 8.510 0.937 RESID 30 (T): N 117.374 117.374 115.754 1.620 RESID 30 (T): HA 5.376 5.376 4.922 0.454 RESID 30 (T): C 175.178 175.178 173.087 2.091 RESID 30 (T): CA 59.426 59.426 61.615 -2.189 RESID 30 (T): CB 72.212 72.212 71.696 0.516 RESID 30 (T): H 9.227 9.227 7.436 1.791 RESID 31 (L): N 120.688 120.688 122.438 -1.750 RESID 31 (L): HA 4.649 4.649 4.515 0.134 RESID 31 (L): C 179.920 179.920 178.250 1.670 RESID 31 (L): CA 53.810 53.810 52.672 1.138 RESID 31 (L): CB 42.899 42.899 43.847 -0.948 RESID 31 (L): H 8.514 8.514 8.770 -0.256 RESID 32 (A): N 124.750 124.750 123.581 1.169 RESID 32 (A): HA 4.070 4.070 4.037 0.033 RESID 32 (A): C 178.198 178.198 177.575 0.623 RESID 32 (A): CA 55.131 55.131 54.748 0.383 RESID 32 (A): CB 18.443 18.443 19.124 -0.681 RESID 32 (A): H 9.561 9.561 9.214 0.347 RESID 33 (D): N 114.354 114.354 114.308 0.046 RESID 33 (D): HA 4.406 4.406 4.494 -0.088 RESID 33 (D): C 177.251 177.251 177.466 -0.215 RESID 33 (D): CA 53.385 53.385 53.890 -0.505 RESID 33 (D): CB 40.030 40.030 40.783 -0.754 RESID 33 (D): H 7.722 7.722 7.766 -0.044 RESID 34 (G): N 108.394 108.394 107.325 1.069 RESID 34 (G): C 174.171 174.171 173.965 0.206 RESID 34 (G): CA 44.757 44.757 44.669 0.088 RESID 34 (G): H 8.201 8.201 7.972 0.229 RESID 35 (K): N 122.230 122.230 121.565 0.665 RESID 35 (K): HA 4.052 4.052 4.156 -0.104 RESID 35 (K): C 176.470 176.470 176.504 -0.034 RESID 35 (K): CA 57.317 57.317 56.900 0.417 RESID 35 (K): CB 32.867 32.867 32.865 0.002 RESID 35 (K): H 7.893 7.893 7.636 0.257 RESID 36 (V): N 126.791 126.791 125.107 1.684 RESID 36 (V): HA 4.348 4.348 4.139 0.209 RESID 36 (V): C 177.051 177.051 175.497 1.554 RESID 36 (V): CA 62.220 62.220 63.302 -1.082 RESID 36 (V): CB 32.428 32.428 32.930 -0.502 RESID 36 (V): H 8.554 8.554 8.258 0.296 RESID 37 (F): N 123.931 123.931 124.828 -0.897 RESID 37 (F): HA 5.012 5.012 4.718 0.294 RESID 37 (F): C 174.494 174.494 175.073 -0.579 RESID 37 (F): CA 56.066 56.066 56.303 -0.237 RESID 37 (F): CB 40.607 40.607 42.062 -1.455 RESID 37 (F): H 8.161 8.161 8.377 -0.216 RESID 38 (D): N 118.725 118.725 121.871 -3.146 RESID 38 (D): HA 4.724 4.724 4.585 0.139 RESID 38 (D): C 174.312 174.312 175.817 -1.505 RESID 38 (D): CA 54.803 54.803 55.970 -1.167 RESID 38 (D): CB 44.024 44.024 41.430 2.594 RESID 38 (D): H 6.619 6.619 8.662 -2.043 RESID 39 (S): N 118.390 118.390 121.615 -3.225 RESID 39 (S): HA 4.612 4.612 4.912 -0.300 RESID 39 (S): C 174.710 174.710 174.327 0.383 RESID 39 (S): CA 56.661 56.661 57.050 -0.389 RESID 39 (S): CB 64.577 64.577 66.308 -1.730 RESID 39 (S): H 8.027 8.027 8.490 -0.463 RESID 40 (S): N 123.658 123.658 115.976 7.682 RESID 40 (S): HA 4.190 4.190 4.315 -0.125 RESID 40 (S): C 176.725 176.725 176.456 0.269 RESID 40 (S): CA 60.977 60.977 60.457 0.520 RESID 40 (S): CB 61.868 61.868 62.815 -0.947 RESID 40 (S): H 8.106 8.106 8.781 -0.675 RESID 41 (R): N 123.343 123.343 121.128 2.215 RESID 41 (R): HA 3.540 3.540 3.936 -0.396 RESID 41 (R): C 179.389 179.389 178.683 0.706 RESID 41 (R): CA 59.159 59.159 58.822 0.337 RESID 41 (R): CB 29.044 29.044 29.520 -0.476 RESID 41 (R): H 7.698 7.698 8.080 -0.382 RESID 42 (T): N 111.923 111.923 116.261 -4.338 RESID 42 (T): HA 3.912 3.912 4.114 -0.202 RESID 42 (T): C 175.726 175.726 175.736 -0.010 RESID 42 (T): CA 64.426 64.426 65.501 -1.075 RESID 42 (T): CB 68.193 68.193 68.539 -0.346 RESID 42 (T): H 7.216 7.216 7.576 -0.360 RESID 43 (R): N 118.233 118.233 120.289 -2.056 RESID 43 (R): HA 4.323 4.323 4.481 -0.158 RESID 43 (R): C 177.438 177.438 176.357 1.081 RESID 43 (R): CA 57.424 57.424 54.998 2.426 RESID 43 (R): CB 31.451 31.451 30.463 0.988 RESID 43 (R): H 7.059 7.059 7.618 -0.559 RESID 44 (G): N 106.057 106.057 108.018 -1.961 RESID 44 (G): C 173.575 173.575 174.108 -0.533 RESID 44 (G): CA 45.915 45.915 45.971 -0.056 RESID 44 (G): H 7.674 7.674 7.998 -0.324 RESID 45 (K): N 118.236 118.236 119.522 -1.286 RESID 45 (K): HA 4.926 4.926 4.751 0.175 RESID 45 (K): C 172.669 172.669 173.907 -1.238 RESID 45 (K): CA 53.059 53.059 53.204 -0.145 RESID 45 (K): CB 34.860 34.860 35.392 -0.531 RESID 45 (K): H 7.296 7.296 7.589 -0.293 RESID 46 (P): HA 3.915 3.915 3.516 0.399 RESID 46 (P): C 174.215 174.215 175.852 -1.637 RESID 46 (P): CA 62.586 62.586 62.099 0.487 RESID 46 (P): CB 32.569 32.569 31.757 0.812 RESID 47 (F): N 123.712 123.712 123.297 0.415 RESID 47 (F): HA 4.851 4.851 4.715 0.136 RESID 47 (F): C 172.892 172.892 174.375 -1.483 RESID 47 (F): CA 56.991 56.991 57.369 -0.378 RESID 47 (F): CB 43.021 43.021 41.486 1.535 RESID 47 (F): H 9.201 9.201 8.624 0.577 RESID 48 (R): N 125.619 125.619 125.518 0.101 RESID 48 (R): HA 5.456 5.456 5.438 0.018 RESID 48 (R): C 174.532 174.532 174.800 -0.268 RESID 48 (R): CA 53.663 53.663 54.457 -0.794 RESID 48 (R): CB 33.693 33.693 32.624 1.069 RESID 48 (R): H 7.440 7.440 8.143 -0.703 RESID 49 (F): N 117.234 117.234 117.816 -0.582 RESID 49 (F): HA 4.659 4.659 4.870 -0.211 RESID 49 (F): C 171.727 171.727 173.549 -1.822 RESID 49 (F): CA 55.946 55.946 56.688 -0.742 RESID 49 (F): CB 41.513 41.513 41.141 0.372 RESID 49 (F): H 8.304 8.304 8.696 -0.392 RESID 50 (T): N 119.365 119.365 118.233 1.132 RESID 50 (T): HA 4.334 4.334 4.741 -0.407 RESID 50 (T): C 174.289 174.289 175.359 -1.070 RESID 50 (T): CA 62.216 62.216 62.581 -0.366 RESID 50 (T): CB 67.757 67.757 69.156 -1.399 RESID 50 (T): H 8.734 8.734 8.856 -0.122 RESID 51 (V): N 130.756 130.756 128.836 1.920 RESID 51 (V): HA 3.708 3.708 3.938 -0.230 RESID 51 (V): C 177.542 177.542 176.139 1.403 RESID 51 (V): CA 64.419 64.419 64.046 0.373 RESID 51 (V): CB 31.663 31.663 29.432 2.231 RESID 51 (V): H 8.907 8.907 8.545 0.362 RESID 52 (G): N 116.129 116.129 114.725 1.404 RESID 52 (G): C 175.147 175.147 174.411 0.736 RESID 52 (G): CA 46.250 46.250 44.635 1.615 RESID 52 (G): H 9.582 9.582 8.431 1.151 RESID 53 (R): N 117.920 117.920 121.235 -3.315 RESID 53 (R): HA 4.619 4.619 4.505 0.114 RESID 53 (R): C 176.286 176.286 177.684 -1.398 RESID 53 (R): CA 54.222 54.222 55.618 -1.397 RESID 53 (R): CB 31.656 31.656 31.087 0.569 RESID 53 (R): H 7.971 7.971 8.213 -0.242 RESID 54 (G): N 112.121 112.121 108.412 3.709 RESID 54 (G): C 175.719 175.719 174.682 1.037 RESID 54 (G): CA 46.711 46.711 45.136 1.575 RESID 54 (G): H 8.908 8.908 8.735 0.173 RESID 55 (E): N 119.450 119.450 118.940 0.510 RESID 55 (E): HA 4.110 4.110 4.310 -0.200 RESID 55 (E): C 175.466 175.466 176.504 -1.038 RESID 55 (E): CA 57.513 57.513 57.122 0.391 RESID 55 (E): CB 30.838 30.838 30.099 0.739 RESID 55 (E): H 9.254 9.254 8.507 0.747 RESID 56 (V): N 108.923 108.923 116.074 -7.151 RESID 56 (V): HA 4.179 4.179 4.268 -0.089 RESID 56 (V): C 175.156 175.156 175.065 0.091 RESID 56 (V): CA 57.578 57.578 60.053 -2.474 RESID 56 (V): CB 35.813 35.813 33.016 2.797 RESID 56 (V): H 6.826 6.826 7.434 -0.608 RESID 57 (I): N 111.592 111.592 113.646 -2.054 RESID 57 (I): HA 3.800 3.800 4.265 -0.465 RESID 57 (I): C 177.148 177.148 176.841 0.307 RESID 57 (I): CA 61.852 61.852 60.086 1.766 RESID 57 (I): CB 38.236 38.236 39.335 -1.099 RESID 57 (I): H 7.224 7.224 7.792 -0.568 RESID 58 (R): N 124.810 124.810 123.077 1.733 RESID 58 (R): HA 4.074 4.074 3.892 0.182 RESID 58 (R): C 178.934 178.934 178.680 0.254 RESID 58 (R): CA 59.827 59.827 59.033 0.794 RESID 58 (R): CB 30.907 30.907 29.238 1.669 RESID 58 (R): H 8.722 8.722 8.597 0.125 RESID 59 (G): N 101.886 101.886 107.355 -5.469 RESID 59 (G): C 175.368 175.368 176.100 -0.732 RESID 59 (G): CA 47.926 47.926 47.251 0.675 RESID 59 (G): H 9.330 9.330 8.409 0.921 RESID 60 (W): N 119.582 119.582 121.437 -1.855 RESID 60 (W): HA 4.329 4.329 4.413 -0.084 RESID 60 (W): C 177.247 177.247 178.534 -1.287 RESID 60 (W): CA 59.463 59.463 59.528 -0.065 RESID 60 (W): CB 29.228 29.228 28.611 0.617 RESID 60 (W): H 7.419 7.419 7.898 -0.479 RESID 61 (D): N 121.099 121.099 119.410 1.689 RESID 61 (D): HA 4.727 4.727 4.508 0.219 RESID 61 (D): C 178.796 178.796 179.179 -0.383 RESID 61 (D): CA 58.373 58.373 57.861 0.512 RESID 61 (D): CB 41.372 41.372 40.542 0.830 RESID 61 (D): H 7.361 7.361 8.286 -0.925 RESID 62 (E): N 113.092 113.092 119.093 -6.001 RESID 62 (E): HA 4.181 4.181 4.158 0.023 RESID 62 (E): C 179.414 179.414 179.207 0.207 RESID 62 (E): CA 58.466 58.466 59.052 -0.586 RESID 62 (E): CB 30.332 30.332 29.775 0.557 RESID 62 (E): H 8.347 8.347 8.141 0.206 RESID 63 (G): N 108.077 108.077 108.561 -0.484 RESID 63 (G): C 175.101 175.101 176.940 -1.839 RESID 63 (G): CA 47.121 47.121 47.276 -0.155 RESID 63 (G): H 7.896 7.896 8.662 -0.766 RESID 64 (V): N 120.637 120.637 122.501 -1.864 RESID 64 (V): HA 3.760 3.760 3.707 0.053 RESID 64 (V): C 177.196 177.196 177.773 -0.577 RESID 64 (V): CA 65.704 65.704 65.642 0.062 RESID 64 (V): CB 31.000 31.000 32.096 -1.096 RESID 64 (V): H 8.816 8.816 8.394 0.422 RESID 65 (A): N 116.848 116.848 122.472 -5.624 RESID 65 (A): HA 4.177 4.177 4.144 0.033 RESID 65 (A): C 177.710 177.710 178.413 -0.703 RESID 65 (A): CA 54.165 54.165 54.730 -0.565 RESID 65 (A): CB 18.466 18.466 18.868 -0.402 RESID 65 (A): H 6.552 6.552 7.807 -1.255 RESID 66 (Q): N 112.649 112.649 115.040 -2.391 RESID 66 (Q): HA 4.334 4.334 4.468 -0.134 RESID 66 (Q): C 175.697 175.697 175.456 0.241 RESID 66 (Q): CA 55.488 55.488 55.376 0.112 RESID 66 (Q): CB 30.108 30.108 28.993 1.115 RESID 66 (Q): H 7.134 7.134 7.927 -0.793 RESID 67 (M): N 122.493 122.493 120.542 1.951 RESID 67 (M): HA 4.816 4.816 4.874 -0.058 RESID 67 (M): C 171.954 171.954 174.911 -2.957 RESID 67 (M): CA 55.001 55.001 54.404 0.597 RESID 67 (M): CB 35.886 35.886 36.432 -0.546 RESID 67 (M): H 7.851 7.851 7.794 0.057 RESID 68 (S): N 107.708 107.708 114.348 -6.640 RESID 68 (S): HA 4.885 4.885 4.665 0.220 RESID 68 (S): C 176.173 176.173 174.304 1.869 RESID 68 (S): CA 54.627 54.627 55.788 -1.161 RESID 68 (S): CB 65.918 65.918 65.298 0.620 RESID 68 (S): H 8.108 8.108 8.167 -0.059 RESID 69 (V): N 120.074 120.074 122.557 -2.483 RESID 69 (V): HA 3.067 3.067 3.526 -0.459 RESID 69 (V): C 176.552 176.552 176.687 -0.135 RESID 69 (V): CA 67.002 67.002 65.300 1.702 RESID 69 (V): CB 31.681 31.681 31.345 0.337 RESID 69 (V): H 7.515 7.515 8.160 -0.645 RESID 70 (G): N 116.701 116.701 113.578 3.123 RESID 70 (G): C 173.809 173.809 173.468 0.341 RESID 70 (G): CA 44.335 44.335 45.187 -0.852 RESID 70 (G): H 8.870 8.870 8.508 0.362 RESID 71 (Q): N 123.501 123.501 120.112 3.389 RESID 71 (Q): HA 4.121 4.121 4.876 -0.755 RESID 71 (Q): C 174.178 174.178 174.000 0.178 RESID 71 (Q): CA 55.600 55.600 54.618 0.982 RESID 71 (Q): CB 30.488 30.488 32.191 -1.703 RESID 71 (Q): H 8.669 8.669 7.930 0.739 RESID 72 (R): N 124.017 124.017 125.686 -1.669 RESID 72 (R): HA 5.578 5.578 5.391 0.187 RESID 72 (R): C 175.528 175.528 173.998 1.530 RESID 72 (R): CA 53.827 53.827 54.318 -0.491 RESID 72 (R): CB 33.646 33.646 33.920 -0.274 RESID 72 (R): H 8.636 8.636 8.793 -0.157 RESID 73 (A): N 130.252 130.252 127.779 2.473 RESID 73 (A): HA 5.175 5.175 5.002 0.173 RESID 73 (A): C 174.432 174.432 174.539 -0.107 RESID 73 (A): CA 50.938 50.938 51.135 -0.197 RESID 73 (A): CB 23.525 23.525 23.517 0.008 RESID 73 (A): H 9.802 9.802 9.182 0.620 RESID 74 (K): N 119.717 119.717 119.218 0.499 RESID 74 (K): HA 5.356 5.356 4.578 0.778 RESID 74 (K): C 175.189 175.189 174.814 0.375 RESID 74 (K): CA 54.725 54.725 55.287 -0.562 RESID 74 (K): CB 33.942 33.942 34.340 -0.398 RESID 74 (K): H 9.201 9.201 8.519 0.682 RESID 75 (L): N 125.450 125.450 127.611 -2.161 RESID 75 (L): HA 5.272 5.272 5.117 0.155 RESID 75 (L): C 176.418 176.418 174.988 1.430 RESID 75 (L): CA 53.268 53.268 54.040 -0.772 RESID 75 (L): CB 43.546 43.546 43.898 -0.352 RESID 75 (L): H 9.574 9.574 8.671 0.903 RESID 76 (V): N 126.441 126.441 128.656 -2.215 RESID 76 (V): HA 4.704 4.704 5.175 -0.471 RESID 76 (V): C 177.045 177.045 174.852 2.193 RESID 76 (V): CA 62.353 62.353 60.900 1.453 RESID 76 (V): CB 32.334 32.334 32.936 -0.602 RESID 76 (V): H 9.124 9.124 9.173 -0.049 RESID 77 (C): N 126.617 126.617 127.074 -0.457 RESID 77 (C): HA 4.996 4.996 5.489 -0.493 RESID 77 (C): C 173.221 173.221 173.950 -0.729 RESID 77 (C): CA 57.753 57.753 54.724 3.029 RESID 77 (C): CB 29.787 29.787 31.320 -1.532 RESID 77 (C): H 9.649 9.649 9.016 0.633 RESID 78 (S): N 120.981 120.981 116.514 4.467 RESID 78 (S): HA 4.658 4.658 4.738 -0.080 RESID 78 (S): C 172.804 172.804 174.314 -1.510 RESID 78 (S): CA 58.055 58.055 57.256 0.799 RESID 78 (S): CB 62.088 62.088 62.151 -0.063 RESID 78 (S): H 8.649 8.649 8.630 0.019 RESID 79 (P): HA 4.387 4.387 4.366 0.021 RESID 79 (P): C 179.963 179.963 177.909 2.054 RESID 79 (P): CA 66.459 66.459 65.069 1.390 RESID 79 (P): CB 31.261 31.261 31.681 -0.420 RESID 80 (D): N 115.842 115.842 118.517 -2.675 RESID 80 (D): HA 4.361 4.361 4.452 -0.091 RESID 80 (D): C 176.421 176.421 176.531 -0.110 RESID 80 (D): CA 56.142 56.142 56.431 -0.289 RESID 80 (D): CB 39.358 39.358 39.940 -0.582 RESID 80 (D): H 8.806 8.806 8.725 0.081 RESID 81 (Y): N 122.100 122.100 116.955 5.145 RESID 81 (Y): HA 4.338 4.338 4.530 -0.192 RESID 81 (Y): C 173.349 173.349 173.506 -0.157 RESID 81 (Y): CA 57.877 57.877 56.555 1.322 RESID 81 (Y): CB 38.114 38.114 38.854 -0.740 RESID 81 (Y): H 8.176 8.176 7.446 0.730 RESID 82 (A): N 125.509 125.509 120.917 4.592 RESID 82 (A): HA 4.376 4.376 4.302 0.074 RESID 82 (A): C 175.937 175.937 175.801 0.136 RESID 82 (A): CA 52.187 52.187 51.010 1.177 RESID 82 (A): CB 18.889 18.889 20.207 -1.318 RESID 82 (A): H 7.762 7.762 7.430 0.332 RESID 83 (Y): N 122.420 122.420 117.316 5.104 RESID 83 (Y): HA 4.533 4.533 4.529 0.004 RESID 83 (Y): C 176.565 176.565 176.131 0.434 RESID 83 (Y): CA 59.098 59.098 55.342 3.756 RESID 83 (Y): CB 38.043 38.043 36.497 1.546 RESID 83 (Y): H 9.456 9.456 7.610 1.846 RESID 84 (G): N 108.224 108.224 109.209 -0.985 RESID 84 (G): C 175.473 175.473 175.618 -0.145 RESID 84 (G): CA 46.650 46.650 46.292 0.358 RESID 84 (G): H 8.547 8.547 8.243 0.304 RESID 85 (S): HA 4.160 4.160 4.223 -0.063 RESID 85 (S): C 176.922 176.922 176.590 0.332 RESID 85 (S): CA 60.148 60.148 61.594 -1.446 RESID 85 (S): CB 62.896 62.896 63.152 -0.256 RESID 86 (R): N 120.244 120.244 121.254 -1.010 RESID 86 (R): HA 4.182 4.182 4.142 0.040 RESID 86 (R): C 179.197 179.197 177.780 1.417 RESID 86 (R): CA 57.775 57.775 56.674 1.101 RESID 86 (R): CB 31.076 31.076 29.936 1.140 RESID 86 (R): H 8.271 8.271 8.228 0.043 RESID 87 (G): N 103.692 103.692 110.077 -6.385 RESID 87 (G): C 171.392 171.392 173.775 -2.383 RESID 87 (G): CA 44.843 44.843 45.213 -0.370 RESID 87 (G): H 7.310 7.310 7.655 -0.345 RESID 88 (H): N 121.475 121.475 117.534 3.941 RESID 88 (H): HA 5.031 5.031 4.955 0.076 RESID 88 (H): C 172.580 172.580 173.165 -0.585 RESID 88 (H): CA 52.993 52.993 54.531 -1.538 RESID 88 (H): CB 32.780 32.780 32.886 -0.106 RESID 88 (H): H 8.710 8.710 8.192 0.518 RESID 89 (P): HA 4.089 4.089 4.468 -0.379 RESID 89 (P): CA 65.056 65.056 64.228 0.828 RESID 89 (P): CB 31.815 31.815 31.213 0.602 RESID 90 (G): C 174.040 174.040 174.126 -0.086 RESID 90 (G): CA 45.182 45.182 45.670 -0.488 RESID 91 (V): N 119.243 119.243 118.213 1.030 RESID 91 (V): HA 4.118 4.118 4.618 -0.500 RESID 91 (V): C 174.478 174.478 174.784 -0.306 RESID 91 (V): CA 64.294 64.294 62.532 1.762 RESID 91 (V): CB 35.916 35.916 34.843 1.073 RESID 91 (V): H 8.206 8.206 7.660 0.546 RESID 92 (I): N 119.119 119.119 118.351 0.768 RESID 92 (I): HA 4.466 4.466 4.622 -0.156 RESID 92 (I): C 174.440 174.440 173.684 0.756 RESID 92 (I): CA 56.215 56.215 57.830 -1.615 RESID 92 (I): CB 40.820 40.820 41.178 -0.358 RESID 92 (I): H 8.366 8.366 7.872 0.494 RESID 93 (P): HA 4.676 4.676 4.759 -0.083 RESID 93 (P): CA 62.002 62.002 61.153 0.849 RESID 93 (P): CB 31.192 31.192 31.291 -0.099 RESID 94 (P): HA 3.691 3.691 4.256 -0.565 RESID 94 (P): C 176.019 176.019 176.025 -0.006 RESID 94 (P): CA 63.639 63.639 62.996 0.643 RESID 94 (P): CB 33.189 33.189 31.302 1.887 RESID 95 (N): N 116.901 116.901 118.033 -1.132 RESID 95 (N): HA 3.885 3.885 4.320 -0.435 RESID 95 (N): C 173.385 173.385 173.557 -0.172 RESID 95 (N): CA 54.406 54.406 54.407 -0.001 RESID 95 (N): CB 37.300 37.300 36.298 1.002 RESID 95 (N): H 8.160 8.160 8.605 -0.445 RESID 96 (A): N 121.349 121.349 121.984 -0.635 RESID 96 (A): HA 4.340 4.340 4.664 -0.324 RESID 96 (A): C 177.043 177.043 176.298 0.745 RESID 96 (A): CA 52.634 52.634 50.677 1.957 RESID 96 (A): CB 20.669 20.669 22.239 -1.570 RESID 96 (A): H 7.767 7.767 7.457 0.310 RESID 97 (T): N 121.606 121.606 117.453 4.153 RESID 97 (T): HA 4.594 4.594 4.128 0.466 RESID 97 (T): C 175.012 175.012 174.272 0.740 RESID 97 (T): CA 63.269 63.269 64.194 -0.925 RESID 97 (T): CB 69.280 69.280 69.073 0.207 RESID 97 (T): H 8.451 8.451 8.374 0.077 RESID 98 (L): N 128.165 128.165 127.045 1.120 RESID 98 (L): HA 4.839 4.839 4.726 0.113 RESID 98 (L): C 175.060 175.060 175.337 -0.277 RESID 98 (L): CA 53.303 53.303 53.695 -0.392 RESID 98 (L): CB 45.999 45.999 45.153 0.846 RESID 98 (L): H 8.568 8.568 8.555 0.013 RESID 99 (T): N 117.629 117.629 118.081 -0.452 RESID 99 (T): HA 5.217 5.217 5.019 0.198 RESID 99 (T): C 173.189 173.189 173.717 -0.528 RESID 99 (T): CA 61.960 61.960 61.798 0.162 RESID 99 (T): CB 69.970 69.970 69.590 0.380 RESID 99 (T): H 8.275 8.275 8.430 -0.155 RESID 100 (F): N 123.058 123.058 126.928 -3.870 RESID 100 (F): HA 5.602 5.602 5.109 0.493 RESID 100 (F): C 173.902 173.902 175.851 -1.949 RESID 100 (F): CA 55.638 55.638 56.776 -1.138 RESID 100 (F): CB 42.687 42.687 41.393 1.294 RESID 100 (F): H 9.451 9.451 9.192 0.259 RESID 101 (D): N 125.593 125.593 124.916 0.677 RESID 101 (D): HA 5.063 5.063 5.084 -0.021 RESID 101 (D): C 176.641 176.641 176.066 0.575 RESID 101 (D): CA 53.325 53.325 53.896 -0.571 RESID 101 (D): CB 41.970 41.970 41.774 0.196 RESID 101 (D): H 8.813 8.813 9.072 -0.259 RESID 102 (V): N 127.441 127.441 118.913 8.528 RESID 102 (V): HA 5.001 5.001 5.182 -0.181 RESID 102 (V): C 172.994 172.994 174.386 -1.392 RESID 102 (V): CA 61.143 61.143 59.818 1.325 RESID 102 (V): CB 35.199 35.199 34.435 0.764 RESID 102 (V): H 9.562 9.562 8.777 0.785 RESID 103 (E): N 127.690 127.690 126.431 1.259 RESID 103 (E): HA 5.294 5.294 5.084 0.210 RESID 103 (E): C 175.255 175.255 175.339 -0.084 RESID 103 (E): CA 53.860 53.860 54.082 -0.222 RESID 103 (E): CB 33.796 33.796 33.471 0.325 RESID 103 (E): H 9.073 9.073 8.618 0.455 RESID 104 (L): N 127.496 127.496 128.669 -1.173 RESID 104 (L): HA 4.649 4.649 4.181 0.468 RESID 104 (L): C 174.583 174.583 175.633 -1.050 RESID 104 (L): CA 54.245 54.245 55.874 -1.629 RESID 104 (L): CB 41.304 41.304 41.784 -0.480 RESID 104 (L): H 8.392 8.392 8.982 -0.590 RESID 105 (L): N 129.426 129.426 127.571 1.855 RESID 105 (L): HA 4.190 4.190 4.433 -0.243 RESID 105 (L): C 177.789 177.789 176.799 0.990 RESID 105 (L): CA 57.198 57.198 55.073 2.125 RESID 105 (L): CB 42.676 42.676 43.208 -0.532 RESID 105 (L): H 9.122 9.122 9.042 0.080 RESID 106 (R): N 111.747 111.747 115.283 -3.536 RESID 106 (R): HA 4.344 4.344 4.474 -0.130 RESID 106 (R): C 172.331 172.331 173.645 -1.314 RESID 106 (R): CA 55.556 55.556 55.641 -0.085 RESID 106 (R): CB 33.157 33.157 32.575 0.582 RESID 106 (R): H 7.540 7.540 7.790 -0.250 RESID 107 (V): N 119.614 119.614 120.299 -0.685 RESID 107 (V): HA 4.839 4.839 4.307 0.532 RESID 107 (V): C 175.030 175.030 175.101 -0.071 RESID 107 (V): CA 60.719 60.719 61.264 -0.545 RESID 107 (V): CB 34.091 34.091 34.844 -0.753 RESID 107 (V): H 8.075 8.075 8.500 -0.425 N HA C CA CB H RESID 3 (V): -0.495 0.358 0.043 -2.109 0.280 0.232 RESID 4 (Q): -0.941 -0.152 0.499 -0.621 -1.747 -0.634 RESID 5 (V): 1.263 -0.725 1.036 2.223 -1.260 0.112 RESID 6 (V): 0.112 -0.202 0.545 0.941 0.469 0.442 RESID 7 (T): 1.656 -0.201 -0.468 1.876 -0.580 0.267 RESID 8 (L): 4.000 -0.209 0.334 0.887 -0.598 0.558 RESID 9 (A): 0.339 -0.186 -0.530 0.822 1.095 0.152 RESID 10 (A): -0.930 -0.036 1.749 0.285 0.351 -0.007 RESID 11 (G): -2.286 ----- -1.398 -0.906 ----- 0.191 RESID 12 (D): -2.345 -0.280 -0.329 -0.343 -2.443 0.013 RESID 13 (E): -2.034 -0.395 -0.269 0.435 0.108 0.140 RESID 14 (A): -1.557 0.007 0.457 0.450 1.245 0.597 RESID 15 (T): 4.451 -0.551 -0.475 -0.815 -1.728 1.623 RESID 16 (Y): -2.160 0.114 -1.884 -0.949 -1.061 -0.325 RESID 17 (P): ----- -0.081 -0.054 -0.155 -1.359 ----- RESID 18 (K): 1.306 0.060 -1.121 -1.326 0.094 0.149 RESID 19 (A): -6.435 -0.414 1.028 0.183 -0.428 -0.446 RESID 20 (G): -2.823 ----- ----- 0.329 ----- -0.051 RESID 21 (Q): 0.508 0.077 -0.583 -0.196 -0.670 0.258 RESID 22 (V): 2.047 -0.393 1.760 1.654 -0.532 0.277 RESID 23 (A): -1.924 -0.325 -0.451 0.554 -2.255 -0.470 RESID 24 (V): -0.873 0.079 1.405 -0.578 -1.687 -0.566 RESID 25 (V): -2.848 0.817 1.963 -1.147 -0.275 0.641 RESID 26 (H): -1.306 0.719 2.348 -0.512 3.095 -0.085 RESID 27 (Y): -5.088 0.755 -0.456 0.777 3.985 1.186 RESID 28 (T): -3.346 -0.110 -0.163 1.628 0.843 -0.309 RESID 29 (G): 4.524 ----- -1.540 0.696 ----- 0.937 RESID 30 (T): 1.620 0.454 2.091 -2.189 0.516 1.791 RESID 31 (L): -1.750 0.134 1.670 1.138 -0.948 -0.256 RESID 32 (A): 1.169 0.033 0.623 0.383 -0.681 0.347 RESID 33 (D): 0.046 -0.088 -0.215 -0.505 -0.754 -0.044 RESID 34 (G): 1.069 ----- 0.206 0.088 ----- 0.229 RESID 35 (K): 0.665 -0.104 -0.034 0.417 0.002 0.257 RESID 36 (V): 1.684 0.209 1.554 -1.082 -0.502 0.296 RESID 37 (F): -0.897 0.294 -0.579 -0.237 -1.455 -0.216 RESID 38 (D): -3.146 0.139 -1.505 -1.167 2.594 -2.043 RESID 39 (S): -3.225 -0.300 0.383 -0.389 -1.730 -0.463 RESID 40 (S): 7.682 -0.125 0.269 0.520 -0.947 -0.675 RESID 41 (R): 2.215 -0.396 0.706 0.337 -0.476 -0.382 RESID 42 (T): -4.338 -0.202 -0.010 -1.075 -0.346 -0.360 RESID 43 (R): -2.056 -0.158 1.081 2.426 0.988 -0.559 RESID 44 (G): -1.961 ----- -0.533 -0.056 ----- -0.324 RESID 45 (K): -1.286 0.175 -1.238 -0.145 -0.531 -0.293 RESID 46 (P): ----- 0.399 -1.637 0.487 0.812 ----- RESID 47 (F): 0.415 0.136 -1.483 -0.378 1.535 0.577 RESID 48 (R): 0.101 0.018 -0.268 -0.794 1.069 -0.703 RESID 49 (F): -0.582 -0.211 -1.822 -0.742 0.372 -0.392 RESID 50 (T): 1.132 -0.407 -1.070 -0.366 -1.399 -0.122 RESID 51 (V): 1.920 -0.230 1.403 0.373 2.231 0.362 RESID 52 (G): 1.404 ----- 0.736 1.615 ----- 1.151 RESID 53 (R): -3.315 0.114 -1.398 -1.397 0.569 -0.242 RESID 54 (G): 3.709 ----- 1.037 1.575 ----- 0.173 RESID 55 (E): 0.510 -0.200 -1.038 0.391 0.739 0.747 RESID 56 (V): -7.151 -0.089 0.091 -2.474 2.797 -0.608 RESID 57 (I): -2.054 -0.465 0.307 1.766 -1.099 -0.568 RESID 58 (R): 1.733 0.182 0.254 0.794 1.669 0.125 RESID 59 (G): -5.469 ----- -0.732 0.675 ----- 0.921 RESID 60 (W): -1.855 -0.084 -1.287 -0.065 0.617 -0.479 RESID 61 (D): 1.689 0.219 -0.383 0.512 0.830 -0.925 RESID 62 (E): -6.001 0.023 0.207 -0.586 0.557 0.206 RESID 63 (G): -0.484 ----- -1.839 -0.155 ----- -0.766 RESID 64 (V): -1.864 0.053 -0.577 0.062 -1.096 0.422 RESID 65 (A): -5.624 0.033 -0.703 -0.565 -0.402 -1.255 RESID 66 (Q): -2.391 -0.134 0.241 0.112 1.115 -0.793 RESID 67 (M): 1.951 -0.058 -2.957 0.597 -0.546 0.057 RESID 68 (S): -6.640 0.220 1.869 -1.161 0.620 -0.059 RESID 69 (V): -2.483 -0.459 -0.135 1.702 0.337 -0.645 RESID 70 (G): 3.123 ----- 0.341 -0.852 ----- 0.362 RESID 71 (Q): 3.389 -0.755 0.178 0.982 -1.703 0.739 RESID 72 (R): -1.669 0.187 1.530 -0.491 -0.274 -0.157 RESID 73 (A): 2.473 0.173 -0.107 -0.197 0.008 0.620 RESID 74 (K): 0.499 0.778 0.375 -0.562 -0.398 0.682 RESID 75 (L): -2.161 0.155 1.430 -0.772 -0.352 0.903 RESID 76 (V): -2.215 -0.471 2.193 1.453 -0.602 -0.049 RESID 77 (C): -0.457 -0.493 -0.729 3.029 -1.532 0.633 RESID 78 (S): 4.467 -0.080 -1.510 0.799 -0.063 0.019 RESID 79 (P): ----- 0.021 2.054 1.390 -0.420 ----- RESID 80 (D): -2.675 -0.091 -0.110 -0.289 -0.582 0.081 RESID 81 (Y): 5.145 -0.192 -0.157 1.322 -0.740 0.730 RESID 82 (A): 4.592 0.074 0.136 1.177 -1.318 0.332 RESID 83 (Y): 5.104 0.004 0.434 3.756 1.546 1.846 RESID 84 (G): -0.985 ----- -0.145 0.358 ----- 0.304 RESID 85 (S): ----- -0.063 0.332 -1.446 -0.256 ----- RESID 86 (R): -1.010 0.040 1.417 1.101 1.140 0.043 RESID 87 (G): -6.385 ----- -2.383 -0.370 ----- -0.345 RESID 88 (H): 3.941 0.076 -0.585 -1.538 -0.106 0.518 RESID 89 (P): ----- -0.379 ----- 0.828 0.602 ----- RESID 90 (G): ----- ----- -0.086 -0.488 ----- ----- RESID 91 (V): 1.030 -0.500 -0.306 1.762 1.073 0.546 RESID 92 (I): 0.768 -0.156 0.756 -1.615 -0.358 0.494 RESID 93 (P): ----- -0.083 ----- 0.849 -0.099 ----- RESID 94 (P): ----- -0.565 -0.006 0.643 1.887 ----- RESID 95 (N): -1.132 -0.435 -0.172 -0.001 1.002 -0.445 RESID 96 (A): -0.635 -0.324 0.745 1.957 -1.570 0.310 RESID 97 (T): 4.153 0.466 0.740 -0.925 0.207 0.077 RESID 98 (L): 1.120 0.113 -0.277 -0.392 0.846 0.013 RESID 99 (T): -0.452 0.198 -0.528 0.162 0.380 -0.155 RESID 100 (F): -3.870 0.493 -1.949 -1.138 1.294 0.259 RESID 101 (D): 0.677 -0.021 0.575 -0.571 0.196 -0.259 RESID 102 (V): 8.528 -0.181 -1.392 1.325 0.764 0.785 RESID 103 (E): 1.259 0.210 -0.084 -0.222 0.325 0.455 RESID 104 (L): -1.173 0.468 -1.050 -1.629 -0.480 -0.590 RESID 105 (L): 1.855 -0.243 0.990 2.125 -0.532 0.080 RESID 106 (R): -3.536 -0.130 -1.314 -0.085 0.582 -0.250 RESID 107 (V): -0.685 0.532 -0.071 -0.545 -0.753 -0.425 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 97 Average Difference: 0.288 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 120 Average Difference: 0.014 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 103 Average Difference: 0.014 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 106 Average Difference: -0.149 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 92 Average Difference: -0.019 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 97 Average Difference: -0.078 +/- 0.608 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.547 -0.018 RESID 2 (G): CA 45.354 45.354 44.856 0.498 RESID 3 (V): N 118.483 118.483 119.369 -0.886 RESID 3 (V): HA 4.960 4.960 4.720 0.240 RESID 3 (V): C 173.461 173.461 173.568 -0.107 RESID 3 (V): CA 59.148 59.148 60.017 -0.869 RESID 3 (V): CB 34.592 34.592 33.998 0.593 RESID 3 (V): H 7.648 7.648 7.356 0.292 RESID 4 (Q): N 127.234 127.234 128.438 -1.204 RESID 4 (Q): HA 4.581 4.581 4.829 -0.248 RESID 4 (Q): C 174.306 174.306 173.633 0.673 RESID 4 (Q): CA 54.225 54.225 54.371 -0.146 RESID 4 (Q): CB 31.167 31.167 32.992 -1.825 RESID 4 (Q): H 8.249 8.249 8.815 -0.566 RESID 5 (V): N 125.759 125.759 123.330 2.429 RESID 5 (V): HA 4.567 4.567 5.044 -0.477 RESID 5 (V): C 175.967 175.967 175.135 0.832 RESID 5 (V): CA 61.836 61.836 60.250 1.586 RESID 5 (V): CB 32.677 32.677 33.949 -1.272 RESID 5 (V): H 8.686 8.686 8.563 0.123 RESID 6 (V): N 130.778 130.778 131.331 -0.553 RESID 6 (V): HA 4.273 4.273 4.360 -0.087 RESID 6 (V): C 176.002 176.002 175.452 0.550 RESID 6 (V): CA 61.318 61.318 60.869 0.449 RESID 6 (V): CB 33.570 33.570 32.066 1.504 RESID 6 (V): H 9.349 9.349 8.985 0.364 RESID 7 (T): N 125.637 125.637 123.991 1.646 RESID 7 (T): HA 3.890 3.890 4.044 -0.154 RESID 7 (T): C 173.670 173.670 174.474 -0.804 RESID 7 (T): CA 66.707 66.707 64.781 1.926 RESID 7 (T): CB 68.545 68.545 68.939 -0.394 RESID 7 (T): H 8.977 8.977 8.714 0.263 RESID 8 (L): N 128.943 128.943 127.812 1.131 RESID 8 (L): HA 4.442 4.442 4.504 -0.062 RESID 8 (L): C 176.805 176.805 176.660 0.145 RESID 8 (L): CA 55.675 55.675 55.542 0.133 RESID 8 (L): CB 42.962 42.962 42.881 0.081 RESID 8 (L): H 9.259 9.259 8.772 0.487 RESID 9 (A): N 122.590 122.590 120.677 1.913 RESID 9 (A): HA 4.464 4.464 4.639 -0.175 RESID 9 (A): C 175.507 175.507 175.922 -0.415 RESID 9 (A): CA 52.146 52.146 51.142 1.004 RESID 9 (A): CB 21.689 21.689 20.927 0.762 RESID 9 (A): H 8.184 8.184 7.868 0.316 RESID 10 (A): N 125.304 125.304 126.047 -0.743 RESID 10 (A): HA 4.087 4.087 4.122 -0.035 RESID 10 (A): C 178.701 178.701 176.924 1.777 RESID 10 (A): CA 53.174 53.174 53.008 0.166 RESID 10 (A): CB 19.651 19.651 19.410 0.241 RESID 10 (A): H 8.477 8.477 8.546 -0.069 RESID 11 (G): N 107.868 107.868 108.518 -0.650 RESID 11 (G): C 173.360 173.360 174.505 -1.145 RESID 11 (G): CA 44.119 44.119 45.321 -1.202 RESID 11 (G): H 8.526 8.526 8.081 0.445 RESID 12 (D): N 118.081 118.081 121.026 -2.945 RESID 12 (D): HA 4.164 4.164 4.584 -0.420 RESID 12 (D): C 176.548 176.548 176.098 0.450 RESID 12 (D): CA 54.410 54.410 54.415 -0.005 RESID 12 (D): CB 39.421 39.421 41.118 -1.697 RESID 12 (D): H 8.060 8.060 8.108 -0.048 RESID 13 (E): N 114.503 114.503 114.725 -0.222 RESID 13 (E): HA 3.486 3.486 3.816 -0.330 RESID 13 (E): C 174.734 174.734 175.567 -0.833 RESID 13 (E): CA 57.388 57.388 57.097 0.291 RESID 13 (E): CB 27.352 27.352 27.200 0.152 RESID 13 (E): H 8.784 8.784 8.263 0.521 RESID 14 (A): N 118.545 118.545 120.564 -2.019 RESID 14 (A): HA 4.618 4.618 4.589 0.029 RESID 14 (A): C 176.977 176.977 176.672 0.305 RESID 14 (A): CA 53.482 53.482 52.655 0.827 RESID 14 (A): CB 22.408 22.408 20.660 1.748 RESID 14 (A): H 8.340 8.340 8.141 0.199 RESID 15 (T): N 122.747 122.747 117.130 5.617 RESID 15 (T): HA 4.184 4.184 4.710 -0.526 RESID 15 (T): C 172.263 172.263 173.079 -0.816 RESID 15 (T): CA 61.843 61.843 62.667 -0.824 RESID 15 (T): CB 66.952 66.952 68.651 -1.699 RESID 15 (T): H 10.136 10.136 7.735 2.401 RESID 16 (Y): N 125.123 125.123 126.383 -1.260 RESID 16 (Y): HA 5.264 5.264 5.006 0.258 RESID 16 (Y): C 172.231 172.231 174.131 -1.900 RESID 16 (Y): CA 53.957 53.957 55.080 -1.123 RESID 16 (Y): CB 39.263 39.263 40.176 -0.913 RESID 16 (Y): H 8.079 8.079 8.590 -0.511 RESID 17 (P): HA 4.342 4.342 4.395 -0.053 RESID 17 (P): C 175.612 175.612 176.246 -0.634 RESID 17 (P): CA 62.666 62.666 62.880 -0.214 RESID 17 (P): CB 31.510 31.510 32.328 -0.818 RESID 18 (K): N 124.035 124.035 124.920 -0.885 RESID 18 (K): HA 4.395 4.395 4.243 0.152 RESID 18 (K): C 175.708 175.708 176.956 -1.248 RESID 18 (K): CA 53.655 53.655 55.357 -1.702 RESID 18 (K): CB 34.005 34.005 33.963 0.042 RESID 18 (K): H 8.493 8.493 8.483 0.010 RESID 19 (A): N 121.217 121.217 127.058 -5.841 RESID 19 (A): HA 3.825 3.825 4.253 -0.428 RESID 19 (A): C 179.360 179.360 178.291 1.069 RESID 19 (A): CA 53.439 53.439 53.155 0.284 RESID 19 (A): CB 17.655 17.655 17.926 -0.271 RESID 19 (A): H 8.181 8.181 8.517 -0.336 RESID 20 (G): N 110.511 110.511 113.749 -3.238 RESID 20 (G): CA 45.132 45.132 44.734 0.398 RESID 20 (G): H 8.970 8.970 9.142 -0.172 RESID 21 (Q): N 119.934 119.934 119.419 0.515 RESID 21 (Q): HA 4.502 4.502 4.476 0.026 RESID 21 (Q): C 173.665 173.665 174.657 -0.992 RESID 21 (Q): CA 55.680 55.680 55.314 0.366 RESID 21 (Q): CB 30.357 30.357 31.538 -1.181 RESID 21 (Q): H 8.179 8.179 8.016 0.163 RESID 22 (V): N 121.184 121.184 120.943 0.241 RESID 22 (V): HA 4.321 4.321 4.275 0.046 RESID 22 (V): C 175.231 175.231 174.668 0.563 RESID 22 (V): CA 61.564 61.564 61.394 0.170 RESID 22 (V): CB 32.961 32.961 31.153 1.808 RESID 22 (V): H 8.505 8.505 8.301 0.204 RESID 23 (A): N 128.534 128.534 130.871 -2.337 RESID 23 (A): HA 4.407 4.407 4.597 -0.190 RESID 23 (A): C 174.523 174.523 175.082 -0.559 RESID 23 (A): CA 50.295 50.295 50.130 0.165 RESID 23 (A): CB 20.451 20.451 22.049 -1.598 RESID 23 (A): H 8.429 8.429 9.027 -0.598 RESID 24 (V): N 120.915 120.915 123.051 -2.136 RESID 24 (V): HA 4.630 4.630 4.600 0.030 RESID 24 (V): C 176.193 176.193 175.277 0.916 RESID 24 (V): CA 61.229 61.229 60.583 0.646 RESID 24 (V): CB 31.649 31.649 32.399 -0.750 RESID 24 (V): H 7.749 7.749 8.126 -0.377 RESID 25 (V): N 117.581 117.581 119.470 -1.889 RESID 25 (V): HA 5.753 5.753 5.054 0.699 RESID 25 (V): C 175.625 175.625 173.771 1.854 RESID 25 (V): CA 58.022 58.022 58.828 -0.806 RESID 25 (V): CB 35.799 35.799 35.992 -0.193 RESID 25 (V): H 9.470 9.470 8.990 0.480 RESID 26 (H): N 119.004 119.004 119.654 -0.650 RESID 26 (H): HA 5.708 5.708 5.049 0.659 RESID 26 (H): C 176.486 176.486 174.333 2.153 RESID 26 (H): CA 54.616 54.616 55.118 -0.502 RESID 26 (H): CB 35.532 35.532 32.826 2.706 RESID 26 (H): H 8.478 8.478 8.391 0.087 RESID 27 (Y): N 117.362 117.362 123.031 -5.669 RESID 27 (Y): HA 6.388 6.388 5.513 0.875 RESID 27 (Y): C 173.969 173.969 174.472 -0.503 RESID 27 (Y): CA 56.104 56.104 55.324 0.780 RESID 27 (Y): CB 44.070 44.070 39.916 4.154 RESID 27 (Y): H 9.754 9.754 8.621 1.133 RESID 28 (T): N 116.185 116.185 119.924 -3.739 RESID 28 (T): HA 4.556 4.556 4.699 -0.143 RESID 28 (T): C 173.615 173.615 174.230 -0.615 RESID 28 (T): CA 63.145 63.145 61.124 2.021 RESID 28 (T): CB 72.780 72.780 71.563 1.217 RESID 28 (T): H 8.456 8.456 8.636 -0.180 RESID 29 (G): N 117.568 117.568 113.422 4.146 RESID 29 (G): C 171.481 171.481 173.353 -1.872 RESID 29 (G): CA 45.730 45.730 45.204 0.526 RESID 29 (G): H 9.447 9.447 8.472 0.975 RESID 30 (T): N 117.374 117.374 116.561 0.813 RESID 30 (T): HA 5.376 5.376 4.965 0.411 RESID 30 (T): C 175.178 175.178 173.007 2.171 RESID 30 (T): CA 59.426 59.426 61.654 -2.228 RESID 30 (T): CB 72.212 72.212 71.822 0.390 RESID 30 (T): H 9.227 9.227 7.543 1.684 RESID 31 (L): N 120.688 120.688 122.518 -1.830 RESID 31 (L): HA 4.649 4.649 4.464 0.185 RESID 31 (L): C 179.920 179.920 178.133 1.787 RESID 31 (L): CA 53.810 53.810 52.596 1.214 RESID 31 (L): CB 42.899 42.899 43.990 -1.091 RESID 31 (L): H 8.514 8.514 8.800 -0.286 RESID 32 (A): N 124.750 124.750 124.201 0.549 RESID 32 (A): HA 4.070 4.070 4.032 0.038 RESID 32 (A): C 178.198 178.198 177.689 0.509 RESID 32 (A): CA 55.131 55.131 54.549 0.582 RESID 32 (A): CB 18.443 18.443 18.849 -0.406 RESID 32 (A): H 9.561 9.561 8.809 0.752 RESID 33 (D): N 114.354 114.354 116.986 -2.632 RESID 33 (D): HA 4.406 4.406 4.584 -0.178 RESID 33 (D): C 177.251 177.251 177.335 -0.084 RESID 33 (D): CA 53.385 53.385 54.197 -0.812 RESID 33 (D): CB 40.030 40.030 40.378 -0.348 RESID 33 (D): H 7.722 7.722 7.844 -0.122 RESID 34 (G): N 108.394 108.394 107.702 0.692 RESID 34 (G): C 174.171 174.171 174.238 -0.067 RESID 34 (G): CA 44.757 44.757 44.797 -0.040 RESID 34 (G): H 8.201 8.201 7.705 0.496 RESID 35 (K): N 122.230 122.230 121.980 0.250 RESID 35 (K): HA 4.052 4.052 4.303 -0.251 RESID 35 (K): C 176.470 176.470 176.464 0.006 RESID 35 (K): CA 57.317 57.317 56.817 0.500 RESID 35 (K): CB 32.867 32.867 33.076 -0.209 RESID 35 (K): H 7.893 7.893 7.981 -0.088 RESID 36 (V): N 126.791 126.791 123.489 3.302 RESID 36 (V): HA 4.348 4.348 4.106 0.242 RESID 36 (V): C 177.051 177.051 175.473 1.578 RESID 36 (V): CA 62.220 62.220 62.259 -0.039 RESID 36 (V): CB 32.428 32.428 32.824 -0.396 RESID 36 (V): H 8.554 8.554 8.352 0.202 RESID 37 (F): N 123.931 123.931 125.031 -1.100 RESID 37 (F): HA 5.012 5.012 4.727 0.285 RESID 37 (F): C 174.494 174.494 174.498 -0.004 RESID 37 (F): CA 56.066 56.066 56.611 -0.545 RESID 37 (F): CB 40.607 40.607 42.861 -2.254 RESID 37 (F): H 8.161 8.161 8.526 -0.365 RESID 38 (D): N 118.725 118.725 121.080 -2.355 RESID 38 (D): HA 4.724 4.724 4.574 0.150 RESID 38 (D): C 174.312 174.312 175.686 -1.374 RESID 38 (D): CA 54.803 54.803 56.115 -1.312 RESID 38 (D): CB 44.024 44.024 41.427 2.597 RESID 38 (D): H 6.619 6.619 8.888 -2.269 RESID 39 (S): N 118.390 118.390 121.474 -3.084 RESID 39 (S): HA 4.612 4.612 4.866 -0.254 RESID 39 (S): C 174.710 174.710 174.559 0.151 RESID 39 (S): CA 56.661 56.661 57.277 -0.616 RESID 39 (S): CB 64.577 64.577 66.351 -1.774 RESID 39 (S): H 8.027 8.027 8.588 -0.561 RESID 40 (S): N 123.658 123.658 120.785 2.873 RESID 40 (S): HA 4.190 4.190 4.108 0.082 RESID 40 (S): C 176.725 176.725 175.943 0.782 RESID 40 (S): CA 60.977 60.977 60.859 0.118 RESID 40 (S): CB 61.868 61.868 62.541 -0.673 RESID 40 (S): H 8.106 8.106 8.565 -0.459 RESID 41 (R): N 123.343 123.343 120.436 2.907 RESID 41 (R): HA 3.540 3.540 4.052 -0.512 RESID 41 (R): C 179.389 179.389 178.935 0.454 RESID 41 (R): CA 59.159 59.159 59.137 0.022 RESID 41 (R): CB 29.044 29.044 29.849 -0.805 RESID 41 (R): H 7.698 7.698 8.227 -0.529 RESID 42 (T): N 111.923 111.923 113.000 -1.077 RESID 42 (T): HA 3.912 3.912 4.091 -0.179 RESID 42 (T): C 175.726 175.726 175.675 0.051 RESID 42 (T): CA 64.426 64.426 65.067 -0.641 RESID 42 (T): CB 68.193 68.193 68.674 -0.481 RESID 42 (T): H 7.216 7.216 7.779 -0.563 RESID 43 (R): N 118.233 118.233 121.274 -3.041 RESID 43 (R): HA 4.323 4.323 4.470 -0.147 RESID 43 (R): C 177.438 177.438 176.625 0.813 RESID 43 (R): CA 57.424 57.424 55.008 2.416 RESID 43 (R): CB 31.451 31.451 30.410 1.041 RESID 43 (R): H 7.059 7.059 7.623 -0.564 RESID 44 (G): N 106.057 106.057 108.123 -2.066 RESID 44 (G): C 173.575 173.575 173.803 -0.228 RESID 44 (G): CA 45.915 45.915 45.783 0.132 RESID 44 (G): H 7.674 7.674 7.942 -0.268 RESID 45 (K): N 118.236 118.236 120.260 -2.024 RESID 45 (K): HA 4.926 4.926 4.713 0.213 RESID 45 (K): C 172.669 172.669 173.842 -1.173 RESID 45 (K): CA 53.059 53.059 53.279 -0.220 RESID 45 (K): CB 34.860 34.860 34.991 -0.131 RESID 45 (K): H 7.296 7.296 7.562 -0.267 RESID 46 (P): HA 3.915 3.915 3.400 0.515 RESID 46 (P): C 174.215 174.215 175.486 -1.271 RESID 46 (P): CA 62.586 62.586 62.381 0.205 RESID 46 (P): CB 32.569 32.569 32.228 0.341 RESID 47 (F): N 123.712 123.712 123.071 0.641 RESID 47 (F): HA 4.851 4.851 4.787 0.064 RESID 47 (F): C 172.892 172.892 173.838 -0.946 RESID 47 (F): CA 56.991 56.991 56.754 0.237 RESID 47 (F): CB 43.021 43.021 42.383 0.638 RESID 47 (F): H 9.201 9.201 8.588 0.613 RESID 48 (R): N 125.619 125.619 125.549 0.070 RESID 48 (R): HA 5.456 5.456 5.466 -0.010 RESID 48 (R): C 174.532 174.532 174.757 -0.225 RESID 48 (R): CA 53.663 53.663 54.354 -0.691 RESID 48 (R): CB 33.693 33.693 32.691 1.002 RESID 48 (R): H 7.440 7.440 8.135 -0.695 RESID 49 (F): N 117.234 117.234 117.132 0.102 RESID 49 (F): HA 4.659 4.659 4.914 -0.255 RESID 49 (F): C 171.727 171.727 173.337 -1.610 RESID 49 (F): CA 55.946 55.946 56.701 -0.755 RESID 49 (F): CB 41.513 41.513 41.512 0.001 RESID 49 (F): H 8.304 8.304 8.665 -0.361 RESID 50 (T): N 119.365 119.365 118.645 0.720 RESID 50 (T): HA 4.334 4.334 4.639 -0.305 RESID 50 (T): C 174.289 174.289 175.264 -0.975 RESID 50 (T): CA 62.216 62.216 62.755 -0.539 RESID 50 (T): CB 67.757 67.757 68.984 -1.227 RESID 50 (T): H 8.734 8.734 8.838 -0.104 RESID 51 (V): N 130.756 130.756 128.243 2.513 RESID 51 (V): HA 3.708 3.708 4.000 -0.292 RESID 51 (V): C 177.542 177.542 176.082 1.460 RESID 51 (V): CA 64.419 64.419 64.010 0.409 RESID 51 (V): CB 31.663 31.663 29.600 2.063 RESID 51 (V): H 8.907 8.907 8.539 0.368 RESID 52 (G): N 116.129 116.129 114.906 1.223 RESID 52 (G): C 175.147 175.147 174.817 0.330 RESID 52 (G): CA 46.250 46.250 44.840 1.410 RESID 52 (G): H 9.582 9.582 8.301 1.281 RESID 53 (R): N 117.920 117.920 122.168 -4.248 RESID 53 (R): HA 4.619 4.619 4.543 0.076 RESID 53 (R): C 176.286 176.286 177.535 -1.249 RESID 53 (R): CA 54.222 54.222 55.647 -1.425 RESID 53 (R): CB 31.656 31.656 30.982 0.674 RESID 53 (R): H 7.971 7.971 8.219 -0.248 RESID 54 (G): N 112.121 112.121 107.932 4.189 RESID 54 (G): C 175.719 175.719 174.488 1.231 RESID 54 (G): CA 46.711 46.711 44.988 1.723 RESID 54 (G): H 8.908 8.908 8.709 0.199 RESID 55 (E): N 119.450 119.450 119.145 0.305 RESID 55 (E): HA 4.110 4.110 4.346 -0.236 RESID 55 (E): C 175.466 175.466 176.714 -1.248 RESID 55 (E): CA 57.513 57.513 56.918 0.595 RESID 55 (E): CB 30.838 30.838 30.220 0.619 RESID 55 (E): H 9.254 9.254 8.643 0.611 RESID 56 (V): N 108.923 108.923 115.768 -6.845 RESID 56 (V): HA 4.179 4.179 4.278 -0.099 RESID 56 (V): C 175.156 175.156 174.890 0.266 RESID 56 (V): CA 57.578 57.578 60.155 -2.577 RESID 56 (V): CB 35.813 35.813 33.298 2.515 RESID 56 (V): H 6.826 6.826 7.444 -0.618 RESID 57 (I): N 111.592 111.592 113.514 -1.922 RESID 57 (I): HA 3.800 3.800 4.282 -0.482 RESID 57 (I): C 177.148 177.148 176.829 0.319 RESID 57 (I): CA 61.852 61.852 60.027 1.825 RESID 57 (I): CB 38.236 38.236 39.414 -1.179 RESID 57 (I): H 7.224 7.224 7.857 -0.633 RESID 58 (R): N 124.810 124.810 122.808 2.002 RESID 58 (R): HA 4.074 4.074 3.875 0.199 RESID 58 (R): C 178.934 178.934 178.459 0.475 RESID 58 (R): CA 59.827 59.827 59.207 0.620 RESID 58 (R): CB 30.907 30.907 29.262 1.645 RESID 58 (R): H 8.722 8.722 8.631 0.091 RESID 59 (G): N 101.886 101.886 107.306 -5.420 RESID 59 (G): C 175.368 175.368 176.095 -0.727 RESID 59 (G): CA 47.926 47.926 47.284 0.642 RESID 59 (G): H 9.330 9.330 8.421 0.909 RESID 60 (W): N 119.582 119.582 121.507 -1.925 RESID 60 (W): HA 4.329 4.329 4.383 -0.054 RESID 60 (W): C 177.247 177.247 178.482 -1.235 RESID 60 (W): CA 59.463 59.463 59.623 -0.160 RESID 60 (W): CB 29.228 29.228 28.576 0.652 RESID 60 (W): H 7.419 7.419 7.884 -0.465 RESID 61 (D): N 121.099 121.099 119.460 1.639 RESID 61 (D): HA 4.727 4.727 4.474 0.253 RESID 61 (D): C 178.796 178.796 179.067 -0.271 RESID 61 (D): CA 58.373 58.373 57.987 0.386 RESID 61 (D): CB 41.372 41.372 40.619 0.753 RESID 61 (D): H 7.361 7.361 8.273 -0.912 RESID 62 (E): N 113.092 113.092 119.413 -6.321 RESID 62 (E): HA 4.181 4.181 4.107 0.074 RESID 62 (E): C 179.414 179.414 179.161 0.253 RESID 62 (E): CA 58.466 58.466 58.816 -0.349 RESID 62 (E): CB 30.332 30.332 29.869 0.463 RESID 62 (E): H 8.347 8.347 8.151 0.196 RESID 63 (G): N 108.077 108.077 108.392 -0.315 RESID 63 (G): C 175.101 175.101 176.711 -1.610 RESID 63 (G): CA 47.121 47.121 47.101 0.020 RESID 63 (G): H 7.896 7.896 8.660 -0.764 RESID 64 (V): N 120.637 120.637 122.740 -2.103 RESID 64 (V): HA 3.760 3.760 3.672 0.088 RESID 64 (V): C 177.196 177.196 178.044 -0.848 RESID 64 (V): CA 65.704 65.704 65.156 0.548 RESID 64 (V): CB 31.000 31.000 31.748 -0.748 RESID 64 (V): H 8.816 8.816 8.447 0.369 RESID 65 (A): N 116.848 116.848 122.549 -5.701 RESID 65 (A): HA 4.177 4.177 4.139 0.038 RESID 65 (A): C 177.710 177.710 178.638 -0.928 RESID 65 (A): CA 54.165 54.165 54.499 -0.334 RESID 65 (A): CB 18.466 18.466 18.939 -0.473 RESID 65 (A): H 6.552 6.552 7.787 -1.235 RESID 66 (Q): N 112.649 112.649 115.727 -3.078 RESID 66 (Q): HA 4.334 4.334 4.475 -0.141 RESID 66 (Q): C 175.697 175.697 175.454 0.243 RESID 66 (Q): CA 55.488 55.488 55.411 0.077 RESID 66 (Q): CB 30.108 30.108 29.008 1.100 RESID 66 (Q): H 7.134 7.134 7.783 -0.649 RESID 67 (M): N 122.493 122.493 118.905 3.588 RESID 67 (M): HA 4.816 4.816 4.808 0.008 RESID 67 (M): C 171.954 171.954 174.783 -2.829 RESID 67 (M): CA 55.001 55.001 53.800 1.200 RESID 67 (M): CB 35.886 35.886 36.312 -0.426 RESID 67 (M): H 7.851 7.851 7.750 0.101 RESID 68 (S): N 107.708 107.708 114.015 -6.307 RESID 68 (S): HA 4.885 4.885 4.489 0.396 RESID 68 (S): C 176.173 176.173 174.060 2.113 RESID 68 (S): CA 54.627 54.627 55.879 -1.252 RESID 68 (S): CB 65.918 65.918 65.358 0.560 RESID 68 (S): H 8.108 8.108 8.112 -0.004 RESID 69 (V): N 120.074 120.074 122.489 -2.415 RESID 69 (V): HA 3.067 3.067 3.508 -0.441 RESID 69 (V): C 176.552 176.552 176.556 -0.004 RESID 69 (V): CA 67.002 67.002 65.172 1.830 RESID 69 (V): CB 31.681 31.681 31.325 0.356 RESID 69 (V): H 7.515 7.515 8.252 -0.737 RESID 70 (G): N 116.701 116.701 113.723 2.978 RESID 70 (G): C 173.809 173.809 173.371 0.438 RESID 70 (G): CA 44.335 44.335 45.071 -0.736 RESID 70 (G): H 8.870 8.870 8.431 0.439 RESID 71 (Q): N 123.501 123.501 120.013 3.488 RESID 71 (Q): HA 4.121 4.121 4.711 -0.590 RESID 71 (Q): C 174.178 174.178 174.115 0.063 RESID 71 (Q): CA 55.600 55.600 54.673 0.927 RESID 71 (Q): CB 30.488 30.488 31.939 -1.451 RESID 71 (Q): H 8.669 8.669 7.952 0.717 RESID 72 (R): N 124.017 124.017 125.698 -1.681 RESID 72 (R): HA 5.578 5.578 5.344 0.234 RESID 72 (R): C 175.528 175.528 174.270 1.258 RESID 72 (R): CA 53.827 53.827 54.433 -0.606 RESID 72 (R): CB 33.646 33.646 33.703 -0.057 RESID 72 (R): H 8.636 8.636 8.720 -0.084 RESID 73 (A): N 130.252 130.252 127.633 2.619 RESID 73 (A): HA 5.175 5.175 5.156 0.019 RESID 73 (A): C 174.432 174.432 174.875 -0.443 RESID 73 (A): CA 50.938 50.938 51.181 -0.242 RESID 73 (A): CB 23.525 23.525 23.392 0.133 RESID 73 (A): H 9.802 9.802 9.186 0.616 RESID 74 (K): N 119.717 119.717 119.686 0.031 RESID 74 (K): HA 5.356 5.356 4.650 0.706 RESID 74 (K): C 175.189 175.189 175.586 -0.397 RESID 74 (K): CA 54.725 54.725 55.237 -0.512 RESID 74 (K): CB 33.942 33.942 33.725 0.217 RESID 74 (K): H 9.201 9.201 8.434 0.767 RESID 75 (L): N 125.450 125.450 128.746 -3.296 RESID 75 (L): HA 5.272 5.272 4.965 0.307 RESID 75 (L): C 176.418 176.418 175.062 1.356 RESID 75 (L): CA 53.268 53.268 53.792 -0.524 RESID 75 (L): CB 43.546 43.546 43.449 0.097 RESID 75 (L): H 9.574 9.574 8.683 0.891 RESID 76 (V): N 126.441 126.441 127.791 -1.350 RESID 76 (V): HA 4.704 4.704 5.073 -0.369 RESID 76 (V): C 177.045 177.045 174.736 2.309 RESID 76 (V): CA 62.353 62.353 60.886 1.467 RESID 76 (V): CB 32.334 32.334 33.178 -0.844 RESID 76 (V): H 9.124 9.124 8.917 0.207 RESID 77 (C): N 126.617 126.617 126.846 -0.229 RESID 77 (C): HA 4.996 4.996 5.656 -0.660 RESID 77 (C): C 173.221 173.221 173.747 -0.526 RESID 77 (C): CA 57.753 57.753 54.595 3.158 RESID 77 (C): CB 29.787 29.787 31.609 -1.822 RESID 77 (C): H 9.649 9.649 8.986 0.663 RESID 78 (S): N 120.981 120.981 116.691 4.290 RESID 78 (S): HA 4.658 4.658 4.790 -0.132 RESID 78 (S): C 172.804 172.804 174.263 -1.459 RESID 78 (S): CA 58.055 58.055 56.652 1.403 RESID 78 (S): CB 62.088 62.088 62.312 -0.224 RESID 78 (S): H 8.649 8.649 8.540 0.109 RESID 79 (P): HA 4.387 4.387 4.324 0.063 RESID 79 (P): C 179.963 179.963 177.541 2.422 RESID 79 (P): CA 66.459 66.459 65.258 1.200 RESID 79 (P): CB 31.261 31.261 31.613 -0.351 RESID 80 (D): N 115.842 115.842 116.867 -1.025 RESID 80 (D): HA 4.361 4.361 4.455 -0.094 RESID 80 (D): C 176.421 176.421 176.731 -0.310 RESID 80 (D): CA 56.142 56.142 56.337 -0.195 RESID 80 (D): CB 39.358 39.358 39.736 -0.378 RESID 80 (D): H 8.806 8.806 8.971 -0.165 RESID 81 (Y): N 122.100 122.100 119.078 3.022 RESID 81 (Y): HA 4.338 4.338 4.635 -0.297 RESID 81 (Y): C 173.349 173.349 174.105 -0.756 RESID 81 (Y): CA 57.877 57.877 56.291 1.586 RESID 81 (Y): CB 38.114 38.114 38.451 -0.337 RESID 81 (Y): H 8.176 8.176 7.534 0.642 RESID 82 (A): N 125.509 125.509 120.504 5.005 RESID 82 (A): HA 4.376 4.376 4.378 -0.002 RESID 82 (A): C 175.937 175.937 175.254 0.683 RESID 82 (A): CA 52.187 52.187 51.027 1.160 RESID 82 (A): CB 18.889 18.889 20.296 -1.407 RESID 82 (A): H 7.762 7.762 7.484 0.278 RESID 83 (Y): N 122.420 122.420 117.086 5.334 RESID 83 (Y): HA 4.533 4.533 4.715 -0.182 RESID 83 (Y): C 176.565 176.565 176.372 0.193 RESID 83 (Y): CA 59.098 59.098 55.192 3.906 RESID 83 (Y): CB 38.043 38.043 36.486 1.556 RESID 83 (Y): H 9.456 9.456 7.672 1.784 RESID 84 (G): N 108.224 108.224 108.975 -0.751 RESID 84 (G): C 175.473 175.473 175.518 -0.045 RESID 84 (G): CA 46.650 46.650 46.231 0.419 RESID 84 (G): H 8.547 8.547 8.202 0.345 RESID 85 (S): HA 4.160 4.160 4.169 -0.009 RESID 85 (S): C 176.922 176.922 176.536 0.386 RESID 85 (S): CA 60.148 60.148 61.567 -1.419 RESID 85 (S): CB 62.896 62.896 62.681 0.215 RESID 86 (R): N 120.244 120.244 124.118 -3.874 RESID 86 (R): HA 4.182 4.182 4.098 0.084 RESID 86 (R): C 179.197 179.197 177.447 1.750 RESID 86 (R): CA 57.775 57.775 56.793 0.982 RESID 86 (R): CB 31.076 31.076 30.198 0.878 RESID 86 (R): H 8.271 8.271 8.194 0.077 RESID 87 (G): N 103.692 103.692 107.584 -3.892 RESID 87 (G): C 171.392 171.392 173.695 -2.303 RESID 87 (G): CA 44.843 44.843 45.138 -0.295 RESID 87 (G): H 7.310 7.310 7.568 -0.258 RESID 88 (H): N 121.475 121.475 117.713 3.762 RESID 88 (H): HA 5.031 5.031 4.967 0.064 RESID 88 (H): C 172.580 172.580 173.087 -0.507 RESID 88 (H): CA 52.993 52.993 54.623 -1.629 RESID 88 (H): CB 32.780 32.780 32.947 -0.167 RESID 88 (H): H 8.710 8.710 8.191 0.519 RESID 89 (P): HA 4.089 4.089 4.471 -0.382 RESID 89 (P): CA 65.056 65.056 64.231 0.825 RESID 89 (P): CB 31.815 31.815 31.242 0.573 RESID 90 (G): C 174.040 174.040 174.046 -0.006 RESID 90 (G): CA 45.182 45.182 45.496 -0.314 RESID 91 (V): N 119.243 119.243 118.014 1.229 RESID 91 (V): HA 4.118 4.118 4.586 -0.468 RESID 91 (V): C 174.478 174.478 175.032 -0.554 RESID 91 (V): CA 64.294 64.294 62.137 2.157 RESID 91 (V): CB 35.916 35.916 34.793 1.123 RESID 91 (V): H 8.206 8.206 7.714 0.492 RESID 92 (I): N 119.119 119.119 118.888 0.231 RESID 92 (I): HA 4.466 4.466 4.622 -0.156 RESID 92 (I): C 174.440 174.440 173.654 0.786 RESID 92 (I): CA 56.215 56.215 58.030 -1.815 RESID 92 (I): CB 40.820 40.820 41.336 -0.516 RESID 92 (I): H 8.366 8.366 7.961 0.405 RESID 93 (P): HA 4.676 4.676 4.755 -0.079 RESID 93 (P): CA 62.002 62.002 61.150 0.852 RESID 93 (P): CB 31.192 31.192 31.296 -0.104 RESID 94 (P): HA 3.691 3.691 4.266 -0.575 RESID 94 (P): C 176.019 176.019 175.982 0.037 RESID 94 (P): CA 63.639 63.639 62.992 0.647 RESID 94 (P): CB 33.189 33.189 31.355 1.834 RESID 95 (N): N 116.901 116.901 117.862 -0.961 RESID 95 (N): HA 3.885 3.885 4.304 -0.419 RESID 95 (N): C 173.385 173.385 173.546 -0.161 RESID 95 (N): CA 54.406 54.406 54.401 0.004 RESID 95 (N): CB 37.300 37.300 36.292 1.008 RESID 95 (N): H 8.160 8.160 8.575 -0.415 RESID 96 (A): N 121.349 121.349 122.164 -0.815 RESID 96 (A): HA 4.340 4.340 4.657 -0.317 RESID 96 (A): C 177.043 177.043 176.289 0.754 RESID 96 (A): CA 52.634 52.634 50.781 1.853 RESID 96 (A): CB 20.669 20.669 22.234 -1.565 RESID 96 (A): H 7.767 7.767 7.440 0.327 RESID 97 (T): N 121.606 121.606 117.027 4.579 RESID 97 (T): HA 4.594 4.594 4.126 0.468 RESID 97 (T): C 175.012 175.012 174.437 0.575 RESID 97 (T): CA 63.269 63.269 64.602 -1.333 RESID 97 (T): CB 69.280 69.280 69.090 0.190 RESID 97 (T): H 8.451 8.451 8.346 0.105 RESID 98 (L): N 128.165 128.165 124.879 3.286 RESID 98 (L): HA 4.839 4.839 4.507 0.332 RESID 98 (L): C 175.060 175.060 175.065 -0.005 RESID 98 (L): CA 53.303 53.303 53.833 -0.530 RESID 98 (L): CB 45.999 45.999 45.847 0.152 RESID 98 (L): H 8.568 8.568 8.654 -0.086 RESID 99 (T): N 117.629 117.629 117.713 -0.084 RESID 99 (T): HA 5.217 5.217 5.050 0.167 RESID 99 (T): C 173.189 173.189 173.712 -0.523 RESID 99 (T): CA 61.960 61.960 61.513 0.447 RESID 99 (T): CB 69.970 69.970 69.156 0.814 RESID 99 (T): H 8.275 8.275 8.158 0.117 RESID 100 (F): N 123.058 123.058 126.834 -3.776 RESID 100 (F): HA 5.602 5.602 5.063 0.539 RESID 100 (F): C 173.902 173.902 176.075 -2.173 RESID 100 (F): CA 55.638 55.638 56.885 -1.247 RESID 100 (F): CB 42.687 42.687 40.850 1.837 RESID 100 (F): H 9.451 9.451 9.313 0.138 RESID 101 (D): N 125.593 125.593 125.757 -0.164 RESID 101 (D): HA 5.063 5.063 4.885 0.178 RESID 101 (D): C 176.641 176.641 176.029 0.612 RESID 101 (D): CA 53.325 53.325 55.621 -2.296 RESID 101 (D): CB 41.970 41.970 41.262 0.708 RESID 101 (D): H 8.813 8.813 9.075 -0.262 RESID 102 (V): N 127.441 127.441 125.193 2.248 RESID 102 (V): HA 5.001 5.001 4.701 0.300 RESID 102 (V): C 172.994 172.994 174.606 -1.612 RESID 102 (V): CA 61.143 61.143 61.331 -0.188 RESID 102 (V): CB 35.199 35.199 33.837 1.362 RESID 102 (V): H 9.562 9.562 8.721 0.841 RESID 103 (E): N 127.690 127.690 127.618 0.072 RESID 103 (E): HA 5.294 5.294 4.912 0.382 RESID 103 (E): C 175.255 175.255 175.398 -0.143 RESID 103 (E): CA 53.860 53.860 54.216 -0.356 RESID 103 (E): CB 33.796 33.796 31.635 2.161 RESID 103 (E): H 9.073 9.073 8.644 0.429 RESID 104 (L): N 127.496 127.496 128.466 -0.970 RESID 104 (L): HA 4.649 4.649 4.145 0.504 RESID 104 (L): C 174.583 174.583 174.861 -0.278 RESID 104 (L): CA 54.245 54.245 55.437 -1.192 RESID 104 (L): CB 41.304 41.304 41.452 -0.148 RESID 104 (L): H 8.392 8.392 8.674 -0.282 RESID 105 (L): N 129.426 129.426 127.393 2.033 RESID 105 (L): HA 4.190 4.190 4.461 -0.271 RESID 105 (L): C 177.789 177.789 176.644 1.145 RESID 105 (L): CA 57.198 57.198 55.749 1.449 RESID 105 (L): CB 42.676 42.676 43.572 -0.896 RESID 105 (L): H 9.122 9.122 8.873 0.249 RESID 106 (R): N 111.747 111.747 114.715 -2.968 RESID 106 (R): HA 4.344 4.344 4.593 -0.249 RESID 106 (R): C 172.331 172.331 173.860 -1.529 RESID 106 (R): CA 55.556 55.556 54.814 0.742 RESID 106 (R): CB 33.157 33.157 33.658 -0.501 RESID 106 (R): H 7.540 7.540 8.061 -0.521 RESID 107 (V): N 119.614 119.614 119.338 0.276 RESID 107 (V): HA 4.839 4.839 4.238 0.601 RESID 107 (V): C 175.030 175.030 174.122 0.908 RESID 107 (V): CA 60.719 60.719 60.972 -0.253 RESID 107 (V): CB 34.091 34.091 34.747 -0.656 RESID 107 (V): H 8.075 8.075 8.398 -0.323 N HA C CA CB H RESID 3 (V): -0.886 0.240 -0.107 -0.869 0.593 0.292 RESID 4 (Q): -1.204 -0.248 0.673 -0.146 -1.825 -0.566 RESID 5 (V): 2.429 -0.477 0.832 1.586 -1.272 0.123 RESID 6 (V): -0.553 -0.087 0.550 0.449 1.504 0.364 RESID 7 (T): 1.646 -0.154 -0.804 1.926 -0.394 0.263 RESID 8 (L): 1.131 -0.062 0.145 0.133 0.081 0.487 RESID 9 (A): 1.913 -0.175 -0.415 1.004 0.762 0.316 RESID 10 (A): -0.743 -0.035 1.777 0.166 0.241 -0.069 RESID 11 (G): -0.650 ----- -1.145 -1.202 ----- 0.445 RESID 12 (D): -2.945 -0.420 0.450 -0.005 -1.697 -0.048 RESID 13 (E): -0.222 -0.330 -0.833 0.291 0.152 0.521 RESID 14 (A): -2.019 0.029 0.305 0.827 1.748 0.199 RESID 15 (T): 5.617 -0.526 -0.816 -0.824 -1.699 2.401 RESID 16 (Y): -1.260 0.258 -1.900 -1.123 -0.913 -0.511 RESID 17 (P): ----- -0.053 -0.634 -0.214 -0.818 ----- RESID 18 (K): -0.885 0.152 -1.248 -1.702 0.042 0.010 RESID 19 (A): -5.841 -0.428 1.069 0.284 -0.271 -0.336 RESID 20 (G): -3.238 ----- ----- 0.398 ----- -0.172 RESID 21 (Q): 0.515 0.026 -0.992 0.366 -1.181 0.163 RESID 22 (V): 0.241 0.046 0.563 0.170 1.808 0.204 RESID 23 (A): -2.337 -0.190 -0.559 0.165 -1.598 -0.598 RESID 24 (V): -2.136 0.030 0.916 0.646 -0.750 -0.377 RESID 25 (V): -1.889 0.699 1.854 -0.806 -0.193 0.480 RESID 26 (H): -0.650 0.659 2.153 -0.502 2.706 0.087 RESID 27 (Y): -5.669 0.875 -0.503 0.780 4.154 1.133 RESID 28 (T): -3.739 -0.143 -0.615 2.021 1.217 -0.180 RESID 29 (G): 4.146 ----- -1.872 0.526 ----- 0.975 RESID 30 (T): 0.813 0.411 2.171 -2.228 0.390 1.684 RESID 31 (L): -1.830 0.185 1.787 1.214 -1.091 -0.286 RESID 32 (A): 0.549 0.038 0.509 0.582 -0.406 0.752 RESID 33 (D): -2.632 -0.178 -0.084 -0.812 -0.348 -0.122 RESID 34 (G): 0.692 ----- -0.067 -0.040 ----- 0.496 RESID 35 (K): 0.250 -0.251 0.006 0.500 -0.209 -0.088 RESID 36 (V): 3.302 0.242 1.578 -0.039 -0.396 0.202 RESID 37 (F): -1.100 0.285 -0.004 -0.545 -2.254 -0.365 RESID 38 (D): -2.355 0.150 -1.374 -1.312 2.597 -2.269 RESID 39 (S): -3.084 -0.254 0.151 -0.616 -1.774 -0.561 RESID 40 (S): 2.873 0.082 0.782 0.118 -0.673 -0.459 RESID 41 (R): 2.907 -0.512 0.454 0.022 -0.805 -0.529 RESID 42 (T): -1.077 -0.179 0.051 -0.641 -0.481 -0.563 RESID 43 (R): -3.041 -0.147 0.813 2.416 1.041 -0.564 RESID 44 (G): -2.066 ----- -0.228 0.132 ----- -0.268 RESID 45 (K): -2.024 0.213 -1.173 -0.220 -0.131 -0.267 RESID 46 (P): ----- 0.515 -1.271 0.205 0.341 ----- RESID 47 (F): 0.641 0.064 -0.946 0.237 0.638 0.613 RESID 48 (R): 0.070 -0.010 -0.225 -0.691 1.002 -0.695 RESID 49 (F): 0.102 -0.255 -1.610 -0.755 0.001 -0.361 RESID 50 (T): 0.720 -0.305 -0.975 -0.539 -1.227 -0.104 RESID 51 (V): 2.513 -0.292 1.460 0.409 2.063 0.368 RESID 52 (G): 1.223 ----- 0.330 1.410 ----- 1.281 RESID 53 (R): -4.248 0.076 -1.249 -1.425 0.674 -0.248 RESID 54 (G): 4.189 ----- 1.231 1.723 ----- 0.199 RESID 55 (E): 0.305 -0.236 -1.248 0.595 0.619 0.611 RESID 56 (V): -6.845 -0.099 0.266 -2.577 2.515 -0.618 RESID 57 (I): -1.922 -0.482 0.319 1.825 -1.179 -0.633 RESID 58 (R): 2.002 0.199 0.475 0.620 1.645 0.091 RESID 59 (G): -5.420 ----- -0.727 0.642 ----- 0.909 RESID 60 (W): -1.925 -0.054 -1.235 -0.160 0.652 -0.465 RESID 61 (D): 1.639 0.253 -0.271 0.386 0.753 -0.912 RESID 62 (E): -6.321 0.074 0.253 -0.349 0.463 0.196 RESID 63 (G): -0.315 ----- -1.610 0.020 ----- -0.764 RESID 64 (V): -2.103 0.088 -0.848 0.548 -0.748 0.369 RESID 65 (A): -5.701 0.038 -0.928 -0.334 -0.473 -1.235 RESID 66 (Q): -3.078 -0.141 0.243 0.077 1.100 -0.649 RESID 67 (M): 3.588 0.008 -2.829 1.200 -0.426 0.101 RESID 68 (S): -6.307 0.396 2.113 -1.252 0.560 -0.004 RESID 69 (V): -2.415 -0.441 -0.004 1.830 0.356 -0.737 RESID 70 (G): 2.978 ----- 0.438 -0.736 ----- 0.439 RESID 71 (Q): 3.488 -0.590 0.063 0.927 -1.451 0.717 RESID 72 (R): -1.681 0.234 1.258 -0.606 -0.057 -0.084 RESID 73 (A): 2.619 0.019 -0.443 -0.242 0.133 0.616 RESID 74 (K): 0.031 0.706 -0.397 -0.512 0.217 0.767 RESID 75 (L): -3.296 0.307 1.356 -0.524 0.097 0.891 RESID 76 (V): -1.350 -0.369 2.309 1.467 -0.844 0.207 RESID 77 (C): -0.229 -0.660 -0.526 3.158 -1.822 0.663 RESID 78 (S): 4.290 -0.132 -1.459 1.403 -0.224 0.109 RESID 79 (P): ----- 0.063 2.422 1.200 -0.351 ----- RESID 80 (D): -1.025 -0.094 -0.310 -0.195 -0.378 -0.165 RESID 81 (Y): 3.022 -0.297 -0.756 1.586 -0.337 0.642 RESID 82 (A): 5.005 -0.002 0.683 1.160 -1.407 0.278 RESID 83 (Y): 5.334 -0.182 0.193 3.906 1.556 1.784 RESID 84 (G): -0.751 ----- -0.045 0.419 ----- 0.345 RESID 85 (S): ----- -0.009 0.386 -1.419 0.215 ----- RESID 86 (R): -3.874 0.084 1.750 0.982 0.878 0.077 RESID 87 (G): -3.892 ----- -2.303 -0.295 ----- -0.258 RESID 88 (H): 3.762 0.064 -0.507 -1.629 -0.167 0.519 RESID 89 (P): ----- -0.382 ----- 0.825 0.573 ----- RESID 90 (G): ----- ----- -0.006 -0.314 ----- ----- RESID 91 (V): 1.229 -0.468 -0.554 2.157 1.123 0.492 RESID 92 (I): 0.231 -0.156 0.786 -1.815 -0.516 0.405 RESID 93 (P): ----- -0.079 ----- 0.852 -0.104 ----- RESID 94 (P): ----- -0.575 0.037 0.647 1.834 ----- RESID 95 (N): -0.961 -0.419 -0.161 0.004 1.008 -0.415 RESID 96 (A): -0.815 -0.317 0.754 1.853 -1.565 0.327 RESID 97 (T): 4.579 0.468 0.575 -1.333 0.190 0.105 RESID 98 (L): 3.286 0.332 -0.005 -0.530 0.152 -0.086 RESID 99 (T): -0.084 0.167 -0.523 0.447 0.814 0.117 RESID 100 (F): -3.776 0.539 -2.173 -1.247 1.837 0.138 RESID 101 (D): -0.164 0.178 0.612 -2.296 0.708 -0.262 RESID 102 (V): 2.248 0.300 -1.612 -0.188 1.362 0.841 RESID 103 (E): 0.072 0.382 -0.143 -0.356 2.161 0.429 RESID 104 (L): -0.970 0.504 -0.278 -1.192 -0.148 -0.282 RESID 105 (L): 2.033 -0.271 1.145 1.449 -0.896 0.249 RESID 106 (R): -2.968 -0.249 -1.529 0.742 -0.501 -0.521 RESID 107 (V): 0.276 0.601 0.908 -0.253 -0.656 -0.323 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 97 Average Difference: 0.392 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 120 Average Difference: 0.006 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 103 Average Difference: 0.031 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 106 Average Difference: -0.156 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 92 Average Difference: -0.115 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 97 Average Difference: -0.087 +/- 0.639 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 171.844 0.685 RESID 2 (G): CA 45.354 45.354 45.061 0.293 RESID 3 (V): N 118.483 118.483 119.644 -1.161 RESID 3 (V): HA 4.960 4.960 4.954 0.006 RESID 3 (V): C 173.461 173.461 173.391 0.070 RESID 3 (V): CA 59.148 59.148 60.184 -1.036 RESID 3 (V): CB 34.592 34.592 34.847 -0.255 RESID 3 (V): H 7.648 7.648 7.407 0.241 RESID 4 (Q): N 127.234 127.234 125.908 1.326 RESID 4 (Q): HA 4.581 4.581 4.833 -0.252 RESID 4 (Q): C 174.306 174.306 173.678 0.628 RESID 4 (Q): CA 54.225 54.225 54.529 -0.304 RESID 4 (Q): CB 31.167 31.167 32.804 -1.637 RESID 4 (Q): H 8.249 8.249 8.441 -0.192 RESID 5 (V): N 125.759 125.759 124.974 0.785 RESID 5 (V): HA 4.567 4.567 5.101 -0.534 RESID 5 (V): C 175.967 175.967 175.027 0.940 RESID 5 (V): CA 61.836 61.836 60.040 1.796 RESID 5 (V): CB 32.677 32.677 33.544 -0.867 RESID 5 (V): H 8.686 8.686 8.648 0.038 RESID 6 (V): N 130.778 130.778 130.530 0.248 RESID 6 (V): HA 4.273 4.273 4.441 -0.168 RESID 6 (V): C 176.002 176.002 175.150 0.852 RESID 6 (V): CA 61.318 61.318 60.565 0.753 RESID 6 (V): CB 33.570 33.570 32.116 1.454 RESID 6 (V): H 9.349 9.349 8.948 0.401 RESID 7 (T): N 125.637 125.637 123.621 2.016 RESID 7 (T): HA 3.890 3.890 4.054 -0.164 RESID 7 (T): C 173.670 173.670 174.402 -0.732 RESID 7 (T): CA 66.707 66.707 64.848 1.859 RESID 7 (T): CB 68.545 68.545 68.892 -0.347 RESID 7 (T): H 8.977 8.977 8.703 0.274 RESID 8 (L): N 128.943 128.943 127.780 1.163 RESID 8 (L): HA 4.442 4.442 4.538 -0.096 RESID 8 (L): C 176.805 176.805 176.656 0.149 RESID 8 (L): CA 55.675 55.675 55.424 0.251 RESID 8 (L): CB 42.962 42.962 42.969 -0.007 RESID 8 (L): H 9.259 9.259 8.810 0.449 RESID 9 (A): N 122.590 122.590 120.959 1.631 RESID 9 (A): HA 4.464 4.464 4.636 -0.172 RESID 9 (A): C 175.507 175.507 175.950 -0.443 RESID 9 (A): CA 52.146 52.146 51.227 0.919 RESID 9 (A): CB 21.689 21.689 20.826 0.863 RESID 9 (A): H 8.184 8.184 7.905 0.279 RESID 10 (A): N 125.304 125.304 126.140 -0.836 RESID 10 (A): HA 4.087 4.087 4.123 -0.036 RESID 10 (A): C 178.701 178.701 176.869 1.832 RESID 10 (A): CA 53.174 53.174 52.926 0.248 RESID 10 (A): CB 19.651 19.651 19.404 0.247 RESID 10 (A): H 8.477 8.477 8.529 -0.052 RESID 11 (G): N 107.868 107.868 108.645 -0.777 RESID 11 (G): C 173.360 173.360 174.597 -1.237 RESID 11 (G): CA 44.119 44.119 45.364 -1.245 RESID 11 (G): H 8.526 8.526 8.072 0.454 RESID 12 (D): N 118.081 118.081 120.667 -2.586 RESID 12 (D): HA 4.164 4.164 4.543 -0.379 RESID 12 (D): C 176.548 176.548 176.803 -0.255 RESID 12 (D): CA 54.410 54.410 54.595 -0.185 RESID 12 (D): CB 39.421 39.421 41.455 -2.034 RESID 12 (D): H 8.060 8.060 7.969 0.091 RESID 13 (E): N 114.503 114.503 113.754 0.749 RESID 13 (E): HA 3.486 3.486 3.846 -0.360 RESID 13 (E): C 174.734 174.734 175.042 -0.308 RESID 13 (E): CA 57.388 57.388 57.516 -0.127 RESID 13 (E): CB 27.352 27.352 28.123 -0.772 RESID 13 (E): H 8.784 8.784 8.692 0.092 RESID 14 (A): N 118.545 118.545 119.069 -0.524 RESID 14 (A): HA 4.618 4.618 4.669 -0.051 RESID 14 (A): C 176.977 176.977 176.303 0.674 RESID 14 (A): CA 53.482 53.482 52.579 0.903 RESID 14 (A): CB 22.408 22.408 20.689 1.718 RESID 14 (A): H 8.340 8.340 7.942 0.398 RESID 15 (T): N 122.747 122.747 117.641 5.106 RESID 15 (T): HA 4.184 4.184 4.567 -0.383 RESID 15 (T): C 172.263 172.263 173.085 -0.822 RESID 15 (T): CA 61.843 61.843 62.404 -0.561 RESID 15 (T): CB 66.952 66.952 68.816 -1.864 RESID 15 (T): H 10.136 10.136 7.752 2.384 RESID 16 (Y): N 125.123 125.123 127.471 -2.348 RESID 16 (Y): HA 5.264 5.264 5.141 0.123 RESID 16 (Y): C 172.231 172.231 174.175 -1.944 RESID 16 (Y): CA 53.957 53.957 54.863 -0.906 RESID 16 (Y): CB 39.263 39.263 39.802 -0.539 RESID 16 (Y): H 8.079 8.079 8.464 -0.385 RESID 17 (P): HA 4.342 4.342 4.416 -0.074 RESID 17 (P): C 175.612 175.612 175.754 -0.142 RESID 17 (P): CA 62.666 62.666 62.819 -0.152 RESID 17 (P): CB 31.510 31.510 32.824 -1.314 RESID 18 (K): N 124.035 124.035 123.100 0.935 RESID 18 (K): HA 4.395 4.395 4.297 0.098 RESID 18 (K): C 175.708 175.708 176.843 -1.135 RESID 18 (K): CA 53.655 53.655 55.172 -1.517 RESID 18 (K): CB 34.005 34.005 33.728 0.277 RESID 18 (K): H 8.493 8.493 8.365 0.128 RESID 19 (A): N 121.217 121.217 127.562 -6.345 RESID 19 (A): HA 3.825 3.825 4.228 -0.403 RESID 19 (A): C 179.360 179.360 178.266 1.094 RESID 19 (A): CA 53.439 53.439 53.220 0.219 RESID 19 (A): CB 17.655 17.655 18.083 -0.428 RESID 19 (A): H 8.181 8.181 8.594 -0.413 RESID 20 (G): N 110.511 110.511 113.380 -2.869 RESID 20 (G): CA 45.132 45.132 44.773 0.359 RESID 20 (G): H 8.970 8.970 9.137 -0.167 RESID 21 (Q): N 119.934 119.934 119.700 0.234 RESID 21 (Q): HA 4.502 4.502 4.432 0.070 RESID 21 (Q): C 173.665 173.665 174.600 -0.935 RESID 21 (Q): CA 55.680 55.680 55.300 0.381 RESID 21 (Q): CB 30.357 30.357 31.134 -0.777 RESID 21 (Q): H 8.179 8.179 7.951 0.228 RESID 22 (V): N 121.184 121.184 120.033 1.151 RESID 22 (V): HA 4.321 4.321 4.313 0.008 RESID 22 (V): C 175.231 175.231 174.549 0.682 RESID 22 (V): CA 61.564 61.564 61.333 0.231 RESID 22 (V): CB 32.961 32.961 31.323 1.637 RESID 22 (V): H 8.505 8.505 8.226 0.279 RESID 23 (A): N 128.534 128.534 130.623 -2.089 RESID 23 (A): HA 4.407 4.407 4.636 -0.229 RESID 23 (A): C 174.523 174.523 175.152 -0.629 RESID 23 (A): CA 50.295 50.295 50.028 0.267 RESID 23 (A): CB 20.451 20.451 22.015 -1.564 RESID 23 (A): H 8.429 8.429 8.991 -0.562 RESID 24 (V): N 120.915 120.915 122.225 -1.310 RESID 24 (V): HA 4.630 4.630 4.680 -0.050 RESID 24 (V): C 176.193 176.193 174.996 1.197 RESID 24 (V): CA 61.229 61.229 61.035 0.194 RESID 24 (V): CB 31.649 31.649 33.037 -1.388 RESID 24 (V): H 7.749 7.749 8.314 -0.565 RESID 25 (V): N 117.581 117.581 120.890 -3.309 RESID 25 (V): HA 5.753 5.753 4.956 0.797 RESID 25 (V): C 175.625 175.625 173.549 2.076 RESID 25 (V): CA 58.022 58.022 59.138 -1.116 RESID 25 (V): CB 35.799 35.799 35.638 0.161 RESID 25 (V): H 9.470 9.470 8.967 0.503 RESID 26 (H): N 119.004 119.004 120.094 -1.090 RESID 26 (H): HA 5.708 5.708 4.963 0.745 RESID 26 (H): C 176.486 176.486 174.053 2.433 RESID 26 (H): CA 54.616 54.616 54.832 -0.216 RESID 26 (H): CB 35.532 35.532 33.057 2.475 RESID 26 (H): H 8.478 8.478 8.520 -0.042 RESID 27 (Y): N 117.362 117.362 122.559 -5.197 RESID 27 (Y): HA 6.388 6.388 5.598 0.790 RESID 27 (Y): C 173.969 173.969 174.594 -0.625 RESID 27 (Y): CA 56.104 56.104 55.245 0.859 RESID 27 (Y): CB 44.070 44.070 40.073 3.997 RESID 27 (Y): H 9.754 9.754 8.544 1.210 RESID 28 (T): N 116.185 116.185 119.321 -3.136 RESID 28 (T): HA 4.556 4.556 4.656 -0.100 RESID 28 (T): C 173.615 173.615 173.889 -0.274 RESID 28 (T): CA 63.145 63.145 61.467 1.678 RESID 28 (T): CB 72.780 72.780 71.475 1.306 RESID 28 (T): H 8.456 8.456 8.829 -0.373 RESID 29 (G): N 117.568 117.568 113.732 3.836 RESID 29 (G): C 171.481 171.481 172.979 -1.498 RESID 29 (G): CA 45.730 45.730 44.760 0.970 RESID 29 (G): H 9.447 9.447 8.463 0.984 RESID 30 (T): N 117.374 117.374 115.480 1.894 RESID 30 (T): HA 5.376 5.376 4.912 0.464 RESID 30 (T): C 175.178 175.178 173.159 2.019 RESID 30 (T): CA 59.426 59.426 61.677 -2.251 RESID 30 (T): CB 72.212 72.212 71.641 0.571 RESID 30 (T): H 9.227 9.227 7.393 1.834 RESID 31 (L): N 120.688 120.688 122.384 -1.696 RESID 31 (L): HA 4.649 4.649 4.595 0.054 RESID 31 (L): C 179.920 179.920 178.288 1.632 RESID 31 (L): CA 53.810 53.810 52.666 1.144 RESID 31 (L): CB 42.899 42.899 43.843 -0.944 RESID 31 (L): H 8.514 8.514 8.772 -0.258 RESID 32 (A): N 124.750 124.750 124.561 0.189 RESID 32 (A): HA 4.070 4.070 4.065 0.005 RESID 32 (A): C 178.198 178.198 177.768 0.430 RESID 32 (A): CA 55.131 55.131 54.644 0.487 RESID 32 (A): CB 18.443 18.443 18.867 -0.424 RESID 32 (A): H 9.561 9.561 8.924 0.637 RESID 33 (D): N 114.354 114.354 116.841 -2.487 RESID 33 (D): HA 4.406 4.406 4.590 -0.184 RESID 33 (D): C 177.251 177.251 177.308 -0.057 RESID 33 (D): CA 53.385 53.385 54.245 -0.860 RESID 33 (D): CB 40.030 40.030 40.439 -0.409 RESID 33 (D): H 7.722 7.722 7.903 -0.181 RESID 34 (G): N 108.394 108.394 107.761 0.633 RESID 34 (G): C 174.171 174.171 173.996 0.175 RESID 34 (G): CA 44.757 44.757 44.833 -0.076 RESID 34 (G): H 8.201 8.201 7.771 0.430 RESID 35 (K): N 122.230 122.230 121.605 0.625 RESID 35 (K): HA 4.052 4.052 4.183 -0.131 RESID 35 (K): C 176.470 176.470 176.241 0.229 RESID 35 (K): CA 57.317 57.317 56.617 0.700 RESID 35 (K): CB 32.867 32.867 32.891 -0.024 RESID 35 (K): H 7.893 7.893 7.901 -0.008 RESID 36 (V): N 126.791 126.791 124.384 2.407 RESID 36 (V): HA 4.348 4.348 4.035 0.313 RESID 36 (V): C 177.051 177.051 175.502 1.549 RESID 36 (V): CA 62.220 62.220 63.399 -1.179 RESID 36 (V): CB 32.428 32.428 32.818 -0.390 RESID 36 (V): H 8.554 8.554 8.189 0.365 RESID 37 (F): N 123.931 123.931 126.174 -2.243 RESID 37 (F): HA 5.012 5.012 4.654 0.358 RESID 37 (F): C 174.494 174.494 175.050 -0.556 RESID 37 (F): CA 56.066 56.066 56.989 -0.923 RESID 37 (F): CB 40.607 40.607 41.505 -0.898 RESID 37 (F): H 8.161 8.161 8.506 -0.345 RESID 38 (D): N 118.725 118.725 121.322 -2.597 RESID 38 (D): HA 4.724 4.724 4.627 0.097 RESID 38 (D): C 174.312 174.312 175.674 -1.362 RESID 38 (D): CA 54.803 54.803 55.369 -0.566 RESID 38 (D): CB 44.024 44.024 41.350 2.674 RESID 38 (D): H 6.619 6.619 8.604 -1.985 RESID 39 (S): N 118.390 118.390 121.070 -2.680 RESID 39 (S): HA 4.612 4.612 5.003 -0.391 RESID 39 (S): C 174.710 174.710 174.621 0.089 RESID 39 (S): CA 56.661 56.661 57.033 -0.372 RESID 39 (S): CB 64.577 64.577 66.690 -2.113 RESID 39 (S): H 8.027 8.027 8.242 -0.215 RESID 40 (S): N 123.658 123.658 116.531 7.127 RESID 40 (S): HA 4.190 4.190 4.288 -0.098 RESID 40 (S): C 176.725 176.725 175.556 1.169 RESID 40 (S): CA 60.977 60.977 60.219 0.758 RESID 40 (S): CB 61.868 61.868 62.603 -0.735 RESID 40 (S): H 8.106 8.106 8.787 -0.681 RESID 41 (R): N 123.343 123.343 119.262 4.081 RESID 41 (R): HA 3.540 3.540 4.081 -0.541 RESID 41 (R): C 179.389 179.389 178.615 0.774 RESID 41 (R): CA 59.159 59.159 58.568 0.591 RESID 41 (R): CB 29.044 29.044 29.169 -0.125 RESID 41 (R): H 7.698 7.698 8.049 -0.351 RESID 42 (T): N 111.923 111.923 116.840 -4.917 RESID 42 (T): HA 3.912 3.912 4.133 -0.221 RESID 42 (T): C 175.726 175.726 175.394 0.332 RESID 42 (T): CA 64.426 64.426 65.324 -0.898 RESID 42 (T): CB 68.193 68.193 68.359 -0.165 RESID 42 (T): H 7.216 7.216 7.556 -0.340 RESID 43 (R): N 118.233 118.233 117.972 0.261 RESID 43 (R): HA 4.323 4.323 4.660 -0.337 RESID 43 (R): C 177.438 177.438 176.192 1.246 RESID 43 (R): CA 57.424 57.424 54.645 2.779 RESID 43 (R): CB 31.451 31.451 30.520 0.931 RESID 43 (R): H 7.059 7.059 7.418 -0.359 RESID 44 (G): N 106.057 106.057 109.113 -3.056 RESID 44 (G): C 173.575 173.575 174.413 -0.838 RESID 44 (G): CA 45.915 45.915 46.132 -0.217 RESID 44 (G): H 7.674 7.674 8.055 -0.381 RESID 45 (K): N 118.236 118.236 120.109 -1.873 RESID 45 (K): HA 4.926 4.926 4.811 0.115 RESID 45 (K): C 172.669 172.669 173.970 -1.301 RESID 45 (K): CA 53.059 53.059 53.062 -0.003 RESID 45 (K): CB 34.860 34.860 34.944 -0.084 RESID 45 (K): H 7.296 7.296 7.683 -0.387 RESID 46 (P): HA 3.915 3.915 3.178 0.737 RESID 46 (P): C 174.215 174.215 175.757 -1.542 RESID 46 (P): CA 62.586 62.586 62.155 0.431 RESID 46 (P): CB 32.569 32.569 31.875 0.694 RESID 47 (F): N 123.712 123.712 123.763 -0.051 RESID 47 (F): HA 4.851 4.851 4.708 0.143 RESID 47 (F): C 172.892 172.892 174.220 -1.328 RESID 47 (F): CA 56.991 56.991 57.107 -0.116 RESID 47 (F): CB 43.021 43.021 41.940 1.081 RESID 47 (F): H 9.201 9.201 8.635 0.566 RESID 48 (R): N 125.619 125.619 125.296 0.323 RESID 48 (R): HA 5.456 5.456 5.421 0.035 RESID 48 (R): C 174.532 174.532 174.732 -0.200 RESID 48 (R): CA 53.663 53.663 54.354 -0.691 RESID 48 (R): CB 33.693 33.693 32.571 1.123 RESID 48 (R): H 7.440 7.440 8.076 -0.636 RESID 49 (F): N 117.234 117.234 116.257 0.977 RESID 49 (F): HA 4.659 4.659 4.861 -0.202 RESID 49 (F): C 171.727 171.727 173.304 -1.577 RESID 49 (F): CA 55.946 55.946 56.426 -0.480 RESID 49 (F): CB 41.513 41.513 41.240 0.273 RESID 49 (F): H 8.304 8.304 8.659 -0.355 RESID 50 (T): N 119.365 119.365 118.010 1.355 RESID 50 (T): HA 4.334 4.334 4.699 -0.365 RESID 50 (T): C 174.289 174.289 175.455 -1.166 RESID 50 (T): CA 62.216 62.216 63.303 -1.087 RESID 50 (T): CB 67.757 67.757 68.442 -0.685 RESID 50 (T): H 8.734 8.734 8.996 -0.262 RESID 51 (V): N 130.756 130.756 128.508 2.248 RESID 51 (V): HA 3.708 3.708 3.934 -0.226 RESID 51 (V): C 177.542 177.542 175.779 1.763 RESID 51 (V): CA 64.419 64.419 64.493 -0.074 RESID 51 (V): CB 31.663 31.663 30.206 1.457 RESID 51 (V): H 8.907 8.907 8.624 0.283 RESID 52 (G): N 116.129 116.129 114.454 1.675 RESID 52 (G): C 175.147 175.147 174.660 0.487 RESID 52 (G): CA 46.250 46.250 44.752 1.498 RESID 52 (G): H 9.582 9.582 8.240 1.342 RESID 53 (R): N 117.920 117.920 122.183 -4.263 RESID 53 (R): HA 4.619 4.619 4.584 0.035 RESID 53 (R): C 176.286 176.286 177.656 -1.370 RESID 53 (R): CA 54.222 54.222 55.286 -1.064 RESID 53 (R): CB 31.656 31.656 31.001 0.655 RESID 53 (R): H 7.971 7.971 8.307 -0.336 RESID 54 (G): N 112.121 112.121 108.052 4.069 RESID 54 (G): C 175.719 175.719 174.681 1.038 RESID 54 (G): CA 46.711 46.711 45.108 1.603 RESID 54 (G): H 8.908 8.908 8.716 0.192 RESID 55 (E): N 119.450 119.450 119.054 0.396 RESID 55 (E): HA 4.110 4.110 4.304 -0.194 RESID 55 (E): C 175.466 175.466 176.517 -1.051 RESID 55 (E): CA 57.513 57.513 57.175 0.338 RESID 55 (E): CB 30.838 30.838 30.096 0.742 RESID 55 (E): H 9.254 9.254 8.562 0.692 RESID 56 (V): N 108.923 108.923 115.881 -6.958 RESID 56 (V): HA 4.179 4.179 4.278 -0.099 RESID 56 (V): C 175.156 175.156 175.014 0.142 RESID 56 (V): CA 57.578 57.578 60.020 -2.442 RESID 56 (V): CB 35.813 35.813 33.157 2.656 RESID 56 (V): H 6.826 6.826 7.466 -0.640 RESID 57 (I): N 111.592 111.592 113.629 -2.037 RESID 57 (I): HA 3.800 3.800 4.292 -0.492 RESID 57 (I): C 177.148 177.148 176.830 0.318 RESID 57 (I): CA 61.852 61.852 60.023 1.829 RESID 57 (I): CB 38.236 38.236 39.443 -1.207 RESID 57 (I): H 7.224 7.224 7.791 -0.567 RESID 58 (R): N 124.810 124.810 122.769 2.041 RESID 58 (R): HA 4.074 4.074 3.887 0.187 RESID 58 (R): C 178.934 178.934 178.664 0.270 RESID 58 (R): CA 59.827 59.827 59.350 0.477 RESID 58 (R): CB 30.907 30.907 29.389 1.518 RESID 58 (R): H 8.722 8.722 8.625 0.097 RESID 59 (G): N 101.886 101.886 107.214 -5.328 RESID 59 (G): C 175.368 175.368 176.163 -0.795 RESID 59 (G): CA 47.926 47.926 47.306 0.620 RESID 59 (G): H 9.330 9.330 8.414 0.916 RESID 60 (W): N 119.582 119.582 121.158 -1.576 RESID 60 (W): HA 4.329 4.329 4.441 -0.112 RESID 60 (W): C 177.247 177.247 178.527 -1.280 RESID 60 (W): CA 59.463 59.463 59.467 -0.004 RESID 60 (W): CB 29.228 29.228 28.608 0.620 RESID 60 (W): H 7.419 7.419 7.910 -0.491 RESID 61 (D): N 121.099 121.099 119.934 1.165 RESID 61 (D): HA 4.727 4.727 4.501 0.226 RESID 61 (D): C 178.796 178.796 178.757 0.039 RESID 61 (D): CA 58.373 58.373 57.928 0.445 RESID 61 (D): CB 41.372 41.372 40.682 0.690 RESID 61 (D): H 7.361 7.361 8.293 -0.932 RESID 62 (E): N 113.092 113.092 118.544 -5.452 RESID 62 (E): HA 4.181 4.181 4.122 0.059 RESID 62 (E): C 179.414 179.414 179.107 0.307 RESID 62 (E): CA 58.466 58.466 58.943 -0.477 RESID 62 (E): CB 30.332 30.332 29.357 0.975 RESID 62 (E): H 8.347 8.347 8.285 0.062 RESID 63 (G): N 108.077 108.077 109.390 -1.313 RESID 63 (G): C 175.101 175.101 176.506 -1.405 RESID 63 (G): CA 47.121 47.121 47.306 -0.185 RESID 63 (G): H 7.896 7.896 8.631 -0.735 RESID 64 (V): N 120.637 120.637 121.699 -1.062 RESID 64 (V): HA 3.760 3.760 3.792 -0.032 RESID 64 (V): C 177.196 177.196 177.665 -0.469 RESID 64 (V): CA 65.704 65.704 65.275 0.429 RESID 64 (V): CB 31.000 31.000 32.252 -1.252 RESID 64 (V): H 8.816 8.816 8.290 0.526 RESID 65 (A): N 116.848 116.848 122.935 -6.087 RESID 65 (A): HA 4.177 4.177 4.143 0.034 RESID 65 (A): C 177.710 177.710 178.767 -1.057 RESID 65 (A): CA 54.165 54.165 54.640 -0.475 RESID 65 (A): CB 18.466 18.466 18.865 -0.399 RESID 65 (A): H 6.552 6.552 7.751 -1.199 RESID 66 (Q): N 112.649 112.649 115.887 -3.238 RESID 66 (Q): HA 4.334 4.334 4.511 -0.177 RESID 66 (Q): C 175.697 175.697 175.388 0.309 RESID 66 (Q): CA 55.488 55.488 55.343 0.145 RESID 66 (Q): CB 30.108 30.108 29.051 1.057 RESID 66 (Q): H 7.134 7.134 7.880 -0.746 RESID 67 (M): N 122.493 122.493 119.127 3.366 RESID 67 (M): HA 4.816 4.816 4.833 -0.017 RESID 67 (M): C 171.954 171.954 174.761 -2.807 RESID 67 (M): CA 55.001 55.001 53.942 1.059 RESID 67 (M): CB 35.886 35.886 36.437 -0.551 RESID 67 (M): H 7.851 7.851 7.790 0.061 RESID 68 (S): N 107.708 107.708 114.654 -6.946 RESID 68 (S): HA 4.885 4.885 4.538 0.347 RESID 68 (S): C 176.173 176.173 174.314 1.859 RESID 68 (S): CA 54.627 54.627 55.907 -1.280 RESID 68 (S): CB 65.918 65.918 65.362 0.556 RESID 68 (S): H 8.108 8.108 8.218 -0.110 RESID 69 (V): N 120.074 120.074 122.341 -2.267 RESID 69 (V): HA 3.067 3.067 3.548 -0.481 RESID 69 (V): C 176.552 176.552 176.705 -0.153 RESID 69 (V): CA 67.002 67.002 64.932 2.070 RESID 69 (V): CB 31.681 31.681 30.358 1.323 RESID 69 (V): H 7.515 7.515 8.184 -0.669 RESID 70 (G): N 116.701 116.701 114.529 2.172 RESID 70 (G): C 173.809 173.809 173.418 0.391 RESID 70 (G): CA 44.335 44.335 45.209 -0.874 RESID 70 (G): H 8.870 8.870 8.514 0.356 RESID 71 (Q): N 123.501 123.501 119.980 3.521 RESID 71 (Q): HA 4.121 4.121 4.751 -0.630 RESID 71 (Q): C 174.178 174.178 174.122 0.056 RESID 71 (Q): CA 55.600 55.600 54.601 0.999 RESID 71 (Q): CB 30.488 30.488 32.030 -1.542 RESID 71 (Q): H 8.669 8.669 7.954 0.715 RESID 72 (R): N 124.017 124.017 125.687 -1.670 RESID 72 (R): HA 5.578 5.578 5.426 0.152 RESID 72 (R): C 175.528 175.528 174.257 1.271 RESID 72 (R): CA 53.827 53.827 54.434 -0.607 RESID 72 (R): CB 33.646 33.646 33.811 -0.165 RESID 72 (R): H 8.636 8.636 8.716 -0.080 RESID 73 (A): N 130.252 130.252 127.600 2.652 RESID 73 (A): HA 5.175 5.175 5.170 0.005 RESID 73 (A): C 174.432 174.432 174.887 -0.455 RESID 73 (A): CA 50.938 50.938 51.206 -0.268 RESID 73 (A): CB 23.525 23.525 23.391 0.134 RESID 73 (A): H 9.802 9.802 9.170 0.632 RESID 74 (K): N 119.717 119.717 119.089 0.628 RESID 74 (K): HA 5.356 5.356 4.671 0.685 RESID 74 (K): C 175.189 175.189 175.293 -0.104 RESID 74 (K): CA 54.725 54.725 55.334 -0.609 RESID 74 (K): CB 33.942 33.942 34.095 -0.153 RESID 74 (K): H 9.201 9.201 8.485 0.716 RESID 75 (L): N 125.450 125.450 127.578 -2.128 RESID 75 (L): HA 5.272 5.272 5.003 0.269 RESID 75 (L): C 176.418 176.418 175.032 1.386 RESID 75 (L): CA 53.268 53.268 53.956 -0.688 RESID 75 (L): CB 43.546 43.546 43.886 -0.340 RESID 75 (L): H 9.574 9.574 8.683 0.891 RESID 76 (V): N 126.441 126.441 128.161 -1.720 RESID 76 (V): HA 4.704 4.704 5.222 -0.518 RESID 76 (V): C 177.045 177.045 174.849 2.196 RESID 76 (V): CA 62.353 62.353 60.721 1.632 RESID 76 (V): CB 32.334 32.334 33.045 -0.711 RESID 76 (V): H 9.124 9.124 8.946 0.178 RESID 77 (C): N 126.617 126.617 126.153 0.464 RESID 77 (C): HA 4.996 4.996 5.509 -0.513 RESID 77 (C): C 173.221 173.221 173.946 -0.725 RESID 77 (C): CA 57.753 57.753 55.169 2.584 RESID 77 (C): CB 29.787 29.787 31.413 -1.626 RESID 77 (C): H 9.649 9.649 8.971 0.678 RESID 78 (S): N 120.981 120.981 116.612 4.369 RESID 78 (S): HA 4.658 4.658 4.678 -0.020 RESID 78 (S): C 172.804 172.804 174.435 -1.631 RESID 78 (S): CA 58.055 58.055 57.683 0.372 RESID 78 (S): CB 62.088 62.088 63.447 -1.359 RESID 78 (S): H 8.649 8.649 8.432 0.217 RESID 79 (P): HA 4.387 4.387 4.372 0.015 RESID 79 (P): C 179.963 179.963 177.610 2.353 RESID 79 (P): CA 66.459 66.459 65.094 1.365 RESID 79 (P): CB 31.261 31.261 31.775 -0.514 RESID 80 (D): N 115.842 115.842 118.091 -2.249 RESID 80 (D): HA 4.361 4.361 4.437 -0.076 RESID 80 (D): C 176.421 176.421 176.565 -0.144 RESID 80 (D): CA 56.142 56.142 56.668 -0.526 RESID 80 (D): CB 39.358 39.358 40.026 -0.668 RESID 80 (D): H 8.806 8.806 8.727 0.078 RESID 81 (Y): N 122.100 122.100 117.354 4.746 RESID 81 (Y): HA 4.338 4.338 4.519 -0.181 RESID 81 (Y): C 173.349 173.349 173.462 -0.113 RESID 81 (Y): CA 57.877 57.877 56.400 1.477 RESID 81 (Y): CB 38.114 38.114 38.819 -0.705 RESID 81 (Y): H 8.176 8.176 7.448 0.728 RESID 82 (A): N 125.509 125.509 120.840 4.669 RESID 82 (A): HA 4.376 4.376 4.329 0.047 RESID 82 (A): C 175.937 175.937 175.810 0.127 RESID 82 (A): CA 52.187 52.187 50.958 1.230 RESID 82 (A): CB 18.889 18.889 20.258 -1.369 RESID 82 (A): H 7.762 7.762 7.402 0.360 RESID 83 (Y): N 122.420 122.420 117.812 4.608 RESID 83 (Y): HA 4.533 4.533 4.723 -0.190 RESID 83 (Y): C 176.565 176.565 176.272 0.293 RESID 83 (Y): CA 59.098 59.098 55.211 3.887 RESID 83 (Y): CB 38.043 38.043 36.434 1.609 RESID 83 (Y): H 9.456 9.456 7.563 1.893 RESID 84 (G): N 108.224 108.224 109.025 -0.801 RESID 84 (G): C 175.473 175.473 175.322 0.151 RESID 84 (G): CA 46.650 46.650 46.197 0.453 RESID 84 (G): H 8.547 8.547 8.182 0.365 RESID 85 (S): HA 4.160 4.160 4.149 0.011 RESID 85 (S): C 176.922 176.922 176.542 0.380 RESID 85 (S): CA 60.148 60.148 61.076 -0.928 RESID 85 (S): CB 62.896 62.896 62.640 0.256 RESID 86 (R): N 120.244 120.244 123.539 -3.295 RESID 86 (R): HA 4.182 4.182 4.156 0.026 RESID 86 (R): C 179.197 179.197 177.571 1.626 RESID 86 (R): CA 57.775 57.775 57.233 0.542 RESID 86 (R): CB 31.076 31.076 30.400 0.676 RESID 86 (R): H 8.271 8.271 8.243 0.028 RESID 87 (G): N 103.692 103.692 106.769 -3.077 RESID 87 (G): C 171.392 171.392 173.560 -2.168 RESID 87 (G): CA 44.843 44.843 45.274 -0.431 RESID 87 (G): H 7.310 7.310 7.663 -0.353 RESID 88 (H): N 121.475 121.475 118.069 3.406 RESID 88 (H): HA 5.031 5.031 4.885 0.146 RESID 88 (H): C 172.580 172.580 173.092 -0.512 RESID 88 (H): CA 52.993 52.993 54.467 -1.474 RESID 88 (H): CB 32.780 32.780 33.103 -0.324 RESID 88 (H): H 8.710 8.710 8.128 0.582 RESID 89 (P): HA 4.089 4.089 4.423 -0.334 RESID 89 (P): CA 65.056 65.056 64.055 1.001 RESID 89 (P): CB 31.815 31.815 31.152 0.663 RESID 90 (G): C 174.040 174.040 174.061 -0.021 RESID 90 (G): CA 45.182 45.182 45.684 -0.502 RESID 91 (V): N 119.243 119.243 118.954 0.289 RESID 91 (V): HA 4.118 4.118 4.710 -0.592 RESID 91 (V): C 174.478 174.478 175.824 -1.346 RESID 91 (V): CA 64.294 64.294 63.168 1.126 RESID 91 (V): CB 35.916 35.916 34.613 1.303 RESID 91 (V): H 8.206 8.206 7.789 0.417 RESID 92 (I): N 119.119 119.119 119.675 -0.556 RESID 92 (I): HA 4.466 4.466 4.503 -0.037 RESID 92 (I): C 174.440 174.440 173.919 0.521 RESID 92 (I): CA 56.215 56.215 58.201 -1.986 RESID 92 (I): CB 40.820 40.820 41.294 -0.474 RESID 92 (I): H 8.366 8.366 8.039 0.327 RESID 93 (P): HA 4.676 4.676 4.755 -0.079 RESID 93 (P): CA 62.002 62.002 61.153 0.849 RESID 93 (P): CB 31.192 31.192 31.310 -0.118 RESID 94 (P): HA 3.691 3.691 4.267 -0.576 RESID 94 (P): C 176.019 176.019 175.985 0.034 RESID 94 (P): CA 63.639 63.639 63.014 0.625 RESID 94 (P): CB 33.189 33.189 31.335 1.854 RESID 95 (N): N 116.901 116.901 117.936 -1.035 RESID 95 (N): HA 3.885 3.885 4.245 -0.360 RESID 95 (N): C 173.385 173.385 173.547 -0.162 RESID 95 (N): CA 54.406 54.406 54.413 -0.007 RESID 95 (N): CB 37.300 37.300 36.323 0.977 RESID 95 (N): H 8.160 8.160 8.574 -0.414 RESID 96 (A): N 121.349 121.349 122.289 -0.940 RESID 96 (A): HA 4.340 4.340 4.625 -0.285 RESID 96 (A): C 177.043 177.043 176.476 0.567 RESID 96 (A): CA 52.634 52.634 50.703 1.931 RESID 96 (A): CB 20.669 20.669 22.236 -1.567 RESID 96 (A): H 7.767 7.767 7.530 0.237 RESID 97 (T): N 121.606 121.606 116.678 4.928 RESID 97 (T): HA 4.594 4.594 4.240 0.354 RESID 97 (T): C 175.012 175.012 174.469 0.543 RESID 97 (T): CA 63.269 63.269 64.132 -0.863 RESID 97 (T): CB 69.280 69.280 69.015 0.265 RESID 97 (T): H 8.451 8.451 8.374 0.077 RESID 98 (L): N 128.165 128.165 124.799 3.366 RESID 98 (L): HA 4.839 4.839 4.701 0.138 RESID 98 (L): C 175.060 175.060 175.309 -0.249 RESID 98 (L): CA 53.303 53.303 54.049 -0.746 RESID 98 (L): CB 45.999 45.999 45.532 0.467 RESID 98 (L): H 8.568 8.568 8.645 -0.077 RESID 99 (T): N 117.629 117.629 117.912 -0.283 RESID 99 (T): HA 5.217 5.217 5.045 0.172 RESID 99 (T): C 173.189 173.189 173.745 -0.556 RESID 99 (T): CA 61.960 61.960 61.873 0.087 RESID 99 (T): CB 69.970 69.970 69.391 0.579 RESID 99 (T): H 8.275 8.275 8.461 -0.186 RESID 100 (F): N 123.058 123.058 126.673 -3.615 RESID 100 (F): HA 5.602 5.602 5.039 0.563 RESID 100 (F): C 173.902 173.902 175.918 -2.016 RESID 100 (F): CA 55.638 55.638 56.407 -0.769 RESID 100 (F): CB 42.687 42.687 40.999 1.688 RESID 100 (F): H 9.451 9.451 9.350 0.102 RESID 101 (D): N 125.593 125.593 125.720 -0.127 RESID 101 (D): HA 5.063 5.063 4.990 0.073 RESID 101 (D): C 176.641 176.641 176.082 0.559 RESID 101 (D): CA 53.325 53.325 55.297 -1.972 RESID 101 (D): CB 41.970 41.970 41.730 0.241 RESID 101 (D): H 8.813 8.813 8.957 -0.144 RESID 102 (V): N 127.441 127.441 119.444 7.997 RESID 102 (V): HA 5.001 5.001 5.243 -0.242 RESID 102 (V): C 172.994 172.994 174.637 -1.643 RESID 102 (V): CA 61.143 61.143 59.323 1.820 RESID 102 (V): CB 35.199 35.199 34.041 1.158 RESID 102 (V): H 9.562 9.562 9.003 0.559 RESID 103 (E): N 127.690 127.690 126.379 1.311 RESID 103 (E): HA 5.294 5.294 5.068 0.226 RESID 103 (E): C 175.255 175.255 175.317 -0.062 RESID 103 (E): CA 53.860 53.860 53.872 -0.012 RESID 103 (E): CB 33.796 33.796 31.880 1.916 RESID 103 (E): H 9.073 9.073 8.624 0.449 RESID 104 (L): N 127.496 127.496 128.656 -1.160 RESID 104 (L): HA 4.649 4.649 4.194 0.455 RESID 104 (L): C 174.583 174.583 175.564 -0.981 RESID 104 (L): CA 54.245 54.245 55.617 -1.372 RESID 104 (L): CB 41.304 41.304 41.712 -0.408 RESID 104 (L): H 8.392 8.392 8.826 -0.434 RESID 105 (L): N 129.426 129.426 128.204 1.222 RESID 105 (L): HA 4.190 4.190 4.505 -0.315 RESID 105 (L): C 177.789 177.789 177.254 0.535 RESID 105 (L): CA 57.198 57.198 54.848 2.350 RESID 105 (L): CB 42.676 42.676 43.755 -1.079 RESID 105 (L): H 9.122 9.122 8.972 0.150 RESID 106 (R): N 111.747 111.747 115.944 -4.197 RESID 106 (R): HA 4.344 4.344 4.661 -0.317 RESID 106 (R): C 172.331 172.331 174.096 -1.765 RESID 106 (R): CA 55.556 55.556 54.967 0.589 RESID 106 (R): CB 33.157 33.157 35.173 -2.016 RESID 106 (R): H 7.540 7.540 8.005 -0.465 RESID 107 (V): N 119.614 119.614 119.778 -0.164 RESID 107 (V): HA 4.839 4.839 4.179 0.660 RESID 107 (V): C 175.030 175.030 174.472 0.558 RESID 107 (V): CA 60.719 60.719 61.496 -0.777 RESID 107 (V): CB 34.091 34.091 34.880 -0.789 RESID 107 (V): H 8.075 8.075 8.462 -0.387 N HA C CA CB H RESID 3 (V): -1.161 0.006 0.070 -1.036 -0.255 0.241 RESID 4 (Q): 1.326 -0.252 0.628 -0.304 -1.637 -0.192 RESID 5 (V): 0.785 -0.534 0.940 1.796 -0.867 0.038 RESID 6 (V): 0.248 -0.168 0.852 0.753 1.454 0.401 RESID 7 (T): 2.016 -0.164 -0.732 1.859 -0.347 0.274 RESID 8 (L): 1.163 -0.096 0.149 0.251 -0.007 0.449 RESID 9 (A): 1.631 -0.172 -0.443 0.919 0.863 0.279 RESID 10 (A): -0.836 -0.036 1.832 0.248 0.247 -0.052 RESID 11 (G): -0.777 ----- -1.237 -1.245 ----- 0.454 RESID 12 (D): -2.586 -0.379 -0.255 -0.185 -2.034 0.091 RESID 13 (E): 0.749 -0.360 -0.308 -0.127 -0.772 0.092 RESID 14 (A): -0.524 -0.051 0.674 0.903 1.718 0.398 RESID 15 (T): 5.106 -0.383 -0.822 -0.561 -1.864 2.384 RESID 16 (Y): -2.348 0.123 -1.944 -0.906 -0.539 -0.385 RESID 17 (P): ----- -0.074 -0.142 -0.152 -1.314 ----- RESID 18 (K): 0.935 0.098 -1.135 -1.517 0.277 0.128 RESID 19 (A): -6.345 -0.403 1.094 0.219 -0.428 -0.413 RESID 20 (G): -2.869 ----- ----- 0.359 ----- -0.167 RESID 21 (Q): 0.234 0.070 -0.935 0.381 -0.777 0.228 RESID 22 (V): 1.151 0.008 0.682 0.231 1.637 0.279 RESID 23 (A): -2.089 -0.229 -0.629 0.267 -1.564 -0.562 RESID 24 (V): -1.310 -0.050 1.197 0.194 -1.388 -0.565 RESID 25 (V): -3.309 0.797 2.076 -1.116 0.161 0.503 RESID 26 (H): -1.090 0.745 2.433 -0.216 2.475 -0.042 RESID 27 (Y): -5.197 0.790 -0.625 0.859 3.997 1.210 RESID 28 (T): -3.136 -0.100 -0.274 1.678 1.306 -0.373 RESID 29 (G): 3.836 ----- -1.498 0.970 ----- 0.984 RESID 30 (T): 1.894 0.464 2.019 -2.251 0.571 1.834 RESID 31 (L): -1.696 0.054 1.632 1.144 -0.944 -0.258 RESID 32 (A): 0.189 0.005 0.430 0.487 -0.424 0.637 RESID 33 (D): -2.487 -0.184 -0.057 -0.860 -0.409 -0.181 RESID 34 (G): 0.633 ----- 0.175 -0.076 ----- 0.430 RESID 35 (K): 0.625 -0.131 0.229 0.700 -0.024 -0.008 RESID 36 (V): 2.407 0.313 1.549 -1.179 -0.390 0.365 RESID 37 (F): -2.243 0.358 -0.556 -0.923 -0.898 -0.345 RESID 38 (D): -2.597 0.097 -1.362 -0.566 2.674 -1.985 RESID 39 (S): -2.680 -0.391 0.089 -0.372 -2.113 -0.215 RESID 40 (S): 7.127 -0.098 1.169 0.758 -0.735 -0.681 RESID 41 (R): 4.081 -0.541 0.774 0.591 -0.125 -0.351 RESID 42 (T): -4.917 -0.221 0.332 -0.898 -0.165 -0.340 RESID 43 (R): 0.261 -0.337 1.246 2.779 0.931 -0.359 RESID 44 (G): -3.056 ----- -0.838 -0.217 ----- -0.381 RESID 45 (K): -1.873 0.115 -1.301 -0.003 -0.084 -0.387 RESID 46 (P): ----- 0.737 -1.542 0.431 0.694 ----- RESID 47 (F): -0.051 0.143 -1.328 -0.116 1.081 0.566 RESID 48 (R): 0.323 0.035 -0.200 -0.691 1.123 -0.636 RESID 49 (F): 0.977 -0.202 -1.577 -0.480 0.273 -0.355 RESID 50 (T): 1.355 -0.365 -1.166 -1.087 -0.685 -0.262 RESID 51 (V): 2.248 -0.226 1.763 -0.074 1.457 0.283 RESID 52 (G): 1.675 ----- 0.487 1.498 ----- 1.342 RESID 53 (R): -4.263 0.035 -1.370 -1.064 0.655 -0.336 RESID 54 (G): 4.069 ----- 1.038 1.603 ----- 0.192 RESID 55 (E): 0.396 -0.194 -1.051 0.338 0.742 0.692 RESID 56 (V): -6.958 -0.099 0.142 -2.442 2.656 -0.640 RESID 57 (I): -2.037 -0.492 0.318 1.829 -1.207 -0.567 RESID 58 (R): 2.041 0.187 0.270 0.477 1.518 0.097 RESID 59 (G): -5.328 ----- -0.795 0.620 ----- 0.916 RESID 60 (W): -1.576 -0.112 -1.280 -0.004 0.620 -0.491 RESID 61 (D): 1.165 0.226 0.039 0.445 0.690 -0.932 RESID 62 (E): -5.452 0.059 0.307 -0.477 0.975 0.062 RESID 63 (G): -1.313 ----- -1.405 -0.185 ----- -0.735 RESID 64 (V): -1.062 -0.032 -0.469 0.429 -1.252 0.526 RESID 65 (A): -6.087 0.034 -1.057 -0.475 -0.399 -1.199 RESID 66 (Q): -3.238 -0.177 0.309 0.145 1.057 -0.746 RESID 67 (M): 3.366 -0.017 -2.807 1.059 -0.551 0.061 RESID 68 (S): -6.946 0.347 1.859 -1.280 0.556 -0.110 RESID 69 (V): -2.267 -0.481 -0.153 2.070 1.323 -0.669 RESID 70 (G): 2.172 ----- 0.391 -0.874 ----- 0.356 RESID 71 (Q): 3.521 -0.630 0.056 0.999 -1.542 0.715 RESID 72 (R): -1.670 0.152 1.271 -0.607 -0.165 -0.080 RESID 73 (A): 2.652 0.005 -0.455 -0.268 0.134 0.632 RESID 74 (K): 0.628 0.685 -0.104 -0.609 -0.153 0.716 RESID 75 (L): -2.128 0.269 1.386 -0.688 -0.340 0.891 RESID 76 (V): -1.720 -0.518 2.196 1.632 -0.711 0.178 RESID 77 (C): 0.464 -0.513 -0.725 2.584 -1.626 0.678 RESID 78 (S): 4.369 -0.020 -1.631 0.372 -1.359 0.217 RESID 79 (P): ----- 0.015 2.353 1.365 -0.514 ----- RESID 80 (D): -2.249 -0.076 -0.144 -0.526 -0.668 0.078 RESID 81 (Y): 4.746 -0.181 -0.113 1.477 -0.705 0.728 RESID 82 (A): 4.669 0.047 0.127 1.230 -1.369 0.360 RESID 83 (Y): 4.608 -0.190 0.293 3.887 1.609 1.893 RESID 84 (G): -0.801 ----- 0.151 0.453 ----- 0.365 RESID 85 (S): ----- 0.011 0.380 -0.928 0.256 ----- RESID 86 (R): -3.295 0.026 1.626 0.542 0.676 0.028 RESID 87 (G): -3.077 ----- -2.168 -0.431 ----- -0.353 RESID 88 (H): 3.406 0.146 -0.512 -1.474 -0.324 0.582 RESID 89 (P): ----- -0.334 ----- 1.001 0.663 ----- RESID 90 (G): ----- ----- -0.021 -0.502 ----- ----- RESID 91 (V): 0.289 -0.592 -1.346 1.126 1.303 0.417 RESID 92 (I): -0.556 -0.037 0.521 -1.986 -0.474 0.327 RESID 93 (P): ----- -0.079 ----- 0.849 -0.118 ----- RESID 94 (P): ----- -0.576 0.034 0.625 1.854 ----- RESID 95 (N): -1.035 -0.360 -0.162 -0.007 0.977 -0.414 RESID 96 (A): -0.940 -0.285 0.567 1.931 -1.567 0.237 RESID 97 (T): 4.928 0.354 0.543 -0.863 0.265 0.077 RESID 98 (L): 3.366 0.138 -0.249 -0.746 0.467 -0.077 RESID 99 (T): -0.283 0.172 -0.556 0.087 0.579 -0.186 RESID 100 (F): -3.615 0.563 -2.016 -0.769 1.688 0.102 RESID 101 (D): -0.127 0.073 0.559 -1.972 0.241 -0.144 RESID 102 (V): 7.997 -0.242 -1.643 1.820 1.158 0.559 RESID 103 (E): 1.311 0.226 -0.062 -0.012 1.916 0.449 RESID 104 (L): -1.160 0.455 -0.981 -1.372 -0.408 -0.434 RESID 105 (L): 1.222 -0.315 0.535 2.350 -1.079 0.150 RESID 106 (R): -4.197 -0.317 -1.765 0.589 -2.016 -0.465 RESID 107 (V): -0.164 0.660 0.558 -0.777 -0.789 -0.387 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 97 Average Difference: 0.251 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 120 Average Difference: 0.017 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 103 Average Difference: 0.028 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 106 Average Difference: -0.151 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 92 Average Difference: -0.080 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 97 Average Difference: -0.090 +/- 0.630 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.431 0.098 RESID 2 (G): CA 45.354 45.354 44.859 0.494 RESID 3 (V): N 118.483 118.483 118.642 -0.159 RESID 3 (V): HA 4.960 4.960 4.670 0.290 RESID 3 (V): C 173.461 173.461 173.568 -0.107 RESID 3 (V): CA 59.148 59.148 60.972 -1.824 RESID 3 (V): CB 34.592 34.592 34.396 0.196 RESID 3 (V): H 7.648 7.648 7.408 0.240 RESID 4 (Q): N 127.234 127.234 127.215 0.019 RESID 4 (Q): HA 4.581 4.581 4.789 -0.208 RESID 4 (Q): C 174.306 174.306 174.034 0.272 RESID 4 (Q): CA 54.225 54.225 54.367 -0.142 RESID 4 (Q): CB 31.167 31.167 33.107 -1.940 RESID 4 (Q): H 8.249 8.249 8.844 -0.595 RESID 5 (V): N 125.759 125.759 123.634 2.125 RESID 5 (V): HA 4.567 4.567 5.067 -0.500 RESID 5 (V): C 175.967 175.967 174.891 1.076 RESID 5 (V): CA 61.836 61.836 59.976 1.860 RESID 5 (V): CB 32.677 32.677 33.872 -1.195 RESID 5 (V): H 8.686 8.686 8.596 0.090 RESID 6 (V): N 130.778 130.778 130.298 0.480 RESID 6 (V): HA 4.273 4.273 4.411 -0.138 RESID 6 (V): C 176.002 176.002 175.271 0.731 RESID 6 (V): CA 61.318 61.318 60.812 0.506 RESID 6 (V): CB 33.570 33.570 32.786 0.784 RESID 6 (V): H 9.349 9.349 8.875 0.474 RESID 7 (T): N 125.637 125.637 123.939 1.698 RESID 7 (T): HA 3.890 3.890 4.039 -0.149 RESID 7 (T): C 173.670 173.670 174.284 -0.614 RESID 7 (T): CA 66.707 66.707 64.993 1.714 RESID 7 (T): CB 68.545 68.545 69.119 -0.574 RESID 7 (T): H 8.977 8.977 8.747 0.230 RESID 8 (L): N 128.943 128.943 127.121 1.822 RESID 8 (L): HA 4.442 4.442 4.621 -0.179 RESID 8 (L): C 176.805 176.805 176.478 0.327 RESID 8 (L): CA 55.675 55.675 55.099 0.576 RESID 8 (L): CB 42.962 42.962 43.423 -0.461 RESID 8 (L): H 9.259 9.259 8.839 0.420 RESID 9 (A): N 122.590 122.590 121.768 0.822 RESID 9 (A): HA 4.464 4.464 4.641 -0.177 RESID 9 (A): C 175.507 175.507 176.024 -0.517 RESID 9 (A): CA 52.146 52.146 51.203 0.943 RESID 9 (A): CB 21.689 21.689 20.541 1.148 RESID 9 (A): H 8.184 8.184 7.958 0.226 RESID 10 (A): N 125.304 125.304 126.225 -0.921 RESID 10 (A): HA 4.087 4.087 4.126 -0.039 RESID 10 (A): C 178.701 178.701 176.960 1.741 RESID 10 (A): CA 53.174 53.174 52.841 0.333 RESID 10 (A): CB 19.651 19.651 19.323 0.328 RESID 10 (A): H 8.477 8.477 8.486 -0.009 RESID 11 (G): N 107.868 107.868 110.241 -2.373 RESID 11 (G): C 173.360 173.360 174.722 -1.362 RESID 11 (G): CA 44.119 44.119 44.977 -0.858 RESID 11 (G): H 8.526 8.526 8.406 0.120 RESID 12 (D): N 118.081 118.081 119.915 -1.834 RESID 12 (D): HA 4.164 4.164 4.526 -0.362 RESID 12 (D): C 176.548 176.548 176.395 0.153 RESID 12 (D): CA 54.410 54.410 54.067 0.343 RESID 12 (D): CB 39.421 39.421 41.459 -2.038 RESID 12 (D): H 8.060 8.060 8.078 -0.018 RESID 13 (E): N 114.503 114.503 116.083 -1.580 RESID 13 (E): HA 3.486 3.486 3.857 -0.371 RESID 13 (E): C 174.734 174.734 175.365 -0.631 RESID 13 (E): CA 57.388 57.388 56.992 0.396 RESID 13 (E): CB 27.352 27.352 26.972 0.380 RESID 13 (E): H 8.784 8.784 8.448 0.336 RESID 14 (A): N 118.545 118.545 119.851 -1.306 RESID 14 (A): HA 4.618 4.618 4.651 -0.033 RESID 14 (A): C 176.977 176.977 176.904 0.073 RESID 14 (A): CA 53.482 53.482 52.831 0.651 RESID 14 (A): CB 22.408 22.408 21.447 0.961 RESID 14 (A): H 8.340 8.340 7.942 0.398 RESID 15 (T): N 122.747 122.747 118.262 4.485 RESID 15 (T): HA 4.184 4.184 4.675 -0.491 RESID 15 (T): C 172.263 172.263 172.901 -0.638 RESID 15 (T): CA 61.843 61.843 62.347 -0.504 RESID 15 (T): CB 66.952 66.952 69.202 -2.250 RESID 15 (T): H 10.136 10.136 8.460 1.676 RESID 16 (Y): N 125.123 125.123 127.676 -2.553 RESID 16 (Y): HA 5.264 5.264 5.005 0.259 RESID 16 (Y): C 172.231 172.231 174.230 -1.999 RESID 16 (Y): CA 53.957 53.957 54.911 -0.954 RESID 16 (Y): CB 39.263 39.263 39.378 -0.115 RESID 16 (Y): H 8.079 8.079 8.618 -0.539 RESID 17 (P): HA 4.342 4.342 4.400 -0.058 RESID 17 (P): C 175.612 175.612 175.738 -0.126 RESID 17 (P): CA 62.666 62.666 62.887 -0.221 RESID 17 (P): CB 31.510 31.510 32.484 -0.974 RESID 18 (K): N 124.035 124.035 123.833 0.202 RESID 18 (K): HA 4.395 4.395 4.354 0.041 RESID 18 (K): C 175.708 175.708 176.867 -1.159 RESID 18 (K): CA 53.655 53.655 55.320 -1.665 RESID 18 (K): CB 34.005 34.005 33.486 0.519 RESID 18 (K): H 8.493 8.493 8.419 0.074 RESID 19 (A): N 121.217 121.217 127.661 -6.444 RESID 19 (A): HA 3.825 3.825 4.208 -0.383 RESID 19 (A): C 179.360 179.360 178.352 1.008 RESID 19 (A): CA 53.439 53.439 53.194 0.245 RESID 19 (A): CB 17.655 17.655 18.441 -0.786 RESID 19 (A): H 8.181 8.181 8.545 -0.364 RESID 20 (G): N 110.511 110.511 112.122 -1.611 RESID 20 (G): CA 45.132 45.132 45.059 0.073 RESID 20 (G): H 8.970 8.970 9.190 -0.220 RESID 21 (Q): N 119.934 119.934 120.486 -0.552 RESID 21 (Q): HA 4.502 4.502 4.454 0.048 RESID 21 (Q): C 173.665 173.665 174.895 -1.230 RESID 21 (Q): CA 55.680 55.680 54.978 0.702 RESID 21 (Q): CB 30.357 30.357 31.675 -1.318 RESID 21 (Q): H 8.179 8.179 7.749 0.430 RESID 22 (V): N 121.184 121.184 119.848 1.336 RESID 22 (V): HA 4.321 4.321 4.159 0.162 RESID 22 (V): C 175.231 175.231 174.407 0.824 RESID 22 (V): CA 61.564 61.564 62.792 -1.228 RESID 22 (V): CB 32.961 32.961 32.374 0.587 RESID 22 (V): H 8.505 8.505 8.205 0.300 RESID 23 (A): N 128.534 128.534 129.093 -0.559 RESID 23 (A): HA 4.407 4.407 4.651 -0.244 RESID 23 (A): C 174.523 174.523 175.245 -0.722 RESID 23 (A): CA 50.295 50.295 50.577 -0.282 RESID 23 (A): CB 20.451 20.451 22.198 -1.747 RESID 23 (A): H 8.429 8.429 8.815 -0.386 RESID 24 (V): N 120.915 120.915 124.603 -3.688 RESID 24 (V): HA 4.630 4.630 4.675 -0.045 RESID 24 (V): C 176.193 176.193 175.025 1.168 RESID 24 (V): CA 61.229 61.229 61.204 0.025 RESID 24 (V): CB 31.649 31.649 32.678 -1.029 RESID 24 (V): H 7.749 7.749 8.271 -0.522 RESID 25 (V): N 117.581 117.581 121.780 -4.199 RESID 25 (V): HA 5.753 5.753 4.920 0.833 RESID 25 (V): C 175.625 175.625 173.601 2.024 RESID 25 (V): CA 58.022 58.022 59.114 -1.092 RESID 25 (V): CB 35.799 35.799 35.761 0.038 RESID 25 (V): H 9.470 9.470 8.962 0.508 RESID 26 (H): N 119.004 119.004 120.884 -1.880 RESID 26 (H): HA 5.708 5.708 4.980 0.728 RESID 26 (H): C 176.486 176.486 174.407 2.079 RESID 26 (H): CA 54.616 54.616 54.690 -0.074 RESID 26 (H): CB 35.532 35.532 32.067 3.465 RESID 26 (H): H 8.478 8.478 8.509 -0.031 RESID 27 (Y): N 117.362 117.362 122.913 -5.551 RESID 27 (Y): HA 6.388 6.388 5.666 0.722 RESID 27 (Y): C 173.969 173.969 174.471 -0.502 RESID 27 (Y): CA 56.104 56.104 55.264 0.840 RESID 27 (Y): CB 44.070 44.070 40.257 3.813 RESID 27 (Y): H 9.754 9.754 8.586 1.168 RESID 28 (T): N 116.185 116.185 119.068 -2.883 RESID 28 (T): HA 4.556 4.556 4.662 -0.106 RESID 28 (T): C 173.615 173.615 173.890 -0.275 RESID 28 (T): CA 63.145 63.145 61.797 1.349 RESID 28 (T): CB 72.780 72.780 72.297 0.482 RESID 28 (T): H 8.456 8.456 8.744 -0.288 RESID 29 (G): N 117.568 117.568 113.163 4.405 RESID 29 (G): C 171.481 171.481 173.316 -1.835 RESID 29 (G): CA 45.730 45.730 45.308 0.422 RESID 29 (G): H 9.447 9.447 8.590 0.857 RESID 30 (T): N 117.374 117.374 116.185 1.189 RESID 30 (T): HA 5.376 5.376 4.883 0.493 RESID 30 (T): C 175.178 175.178 172.959 2.219 RESID 30 (T): CA 59.426 59.426 61.731 -2.305 RESID 30 (T): CB 72.212 72.212 71.749 0.463 RESID 30 (T): H 9.227 9.227 7.553 1.674 RESID 31 (L): N 120.688 120.688 122.451 -1.763 RESID 31 (L): HA 4.649 4.649 4.436 0.213 RESID 31 (L): C 179.920 179.920 178.171 1.749 RESID 31 (L): CA 53.810 53.810 52.550 1.260 RESID 31 (L): CB 42.899 42.899 43.864 -0.965 RESID 31 (L): H 8.514 8.514 8.816 -0.302 RESID 32 (A): N 124.750 124.750 123.817 0.933 RESID 32 (A): HA 4.070 4.070 4.049 0.021 RESID 32 (A): C 178.198 178.198 177.930 0.268 RESID 32 (A): CA 55.131 55.131 54.527 0.604 RESID 32 (A): CB 18.443 18.443 18.980 -0.537 RESID 32 (A): H 9.561 9.561 9.057 0.504 RESID 33 (D): N 114.354 114.354 116.669 -2.315 RESID 33 (D): HA 4.406 4.406 4.541 -0.135 RESID 33 (D): C 177.251 177.251 177.292 -0.041 RESID 33 (D): CA 53.385 53.385 53.912 -0.527 RESID 33 (D): CB 40.030 40.030 41.219 -1.189 RESID 33 (D): H 7.722 7.722 7.847 -0.125 RESID 34 (G): N 108.394 108.394 107.806 0.588 RESID 34 (G): C 174.171 174.171 174.431 -0.260 RESID 34 (G): CA 44.757 44.757 44.691 0.065 RESID 34 (G): H 8.201 8.201 7.733 0.468 RESID 35 (K): N 122.230 122.230 121.367 0.863 RESID 35 (K): HA 4.052 4.052 4.329 -0.277 RESID 35 (K): C 176.470 176.470 176.356 0.114 RESID 35 (K): CA 57.317 57.317 56.412 0.905 RESID 35 (K): CB 32.867 32.867 32.957 -0.090 RESID 35 (K): H 7.893 7.893 8.182 -0.289 RESID 36 (V): N 126.791 126.791 124.407 2.384 RESID 36 (V): HA 4.348 4.348 4.042 0.306 RESID 36 (V): C 177.051 177.051 175.475 1.576 RESID 36 (V): CA 62.220 62.220 62.605 -0.385 RESID 36 (V): CB 32.428 32.428 32.674 -0.246 RESID 36 (V): H 8.554 8.554 8.398 0.156 RESID 37 (F): N 123.931 123.931 125.536 -1.605 RESID 37 (F): HA 5.012 5.012 4.781 0.231 RESID 37 (F): C 174.494 174.494 175.260 -0.766 RESID 37 (F): CA 56.066 56.066 56.476 -0.410 RESID 37 (F): CB 40.607 40.607 42.157 -1.550 RESID 37 (F): H 8.161 8.161 8.425 -0.264 RESID 38 (D): N 118.725 118.725 121.666 -2.941 RESID 38 (D): HA 4.724 4.724 4.610 0.114 RESID 38 (D): C 174.312 174.312 175.784 -1.472 RESID 38 (D): CA 54.803 54.803 55.920 -1.117 RESID 38 (D): CB 44.024 44.024 41.581 2.443 RESID 38 (D): H 6.619 6.619 8.730 -2.111 RESID 39 (S): N 118.390 118.390 120.136 -1.746 RESID 39 (S): HA 4.612 4.612 4.806 -0.194 RESID 39 (S): C 174.710 174.710 173.903 0.807 RESID 39 (S): CA 56.661 56.661 56.721 -0.060 RESID 39 (S): CB 64.577 64.577 66.877 -2.300 RESID 39 (S): H 8.027 8.027 8.242 -0.215 RESID 40 (S): N 123.658 123.658 116.619 7.039 RESID 40 (S): HA 4.190 4.190 4.288 -0.098 RESID 40 (S): C 176.725 176.725 176.300 0.425 RESID 40 (S): CA 60.977 60.977 60.519 0.458 RESID 40 (S): CB 61.868 61.868 63.251 -1.383 RESID 40 (S): H 8.106 8.106 8.758 -0.652 RESID 41 (R): N 123.343 123.343 120.193 3.150 RESID 41 (R): HA 3.540 3.540 3.730 -0.190 RESID 41 (R): C 179.389 179.389 178.898 0.491 RESID 41 (R): CA 59.159 59.159 58.496 0.663 RESID 41 (R): CB 29.044 29.044 29.175 -0.131 RESID 41 (R): H 7.698 7.698 7.788 -0.090 RESID 42 (T): N 111.923 111.923 116.910 -4.987 RESID 42 (T): HA 3.912 3.912 4.108 -0.196 RESID 42 (T): C 175.726 175.726 175.674 0.052 RESID 42 (T): CA 64.426 64.426 64.898 -0.472 RESID 42 (T): CB 68.193 68.193 68.334 -0.141 RESID 42 (T): H 7.216 7.216 7.734 -0.518 RESID 43 (R): N 118.233 118.233 120.198 -1.965 RESID 43 (R): HA 4.323 4.323 4.442 -0.119 RESID 43 (R): C 177.438 177.438 176.881 0.557 RESID 43 (R): CA 57.424 57.424 54.968 2.457 RESID 43 (R): CB 31.451 31.451 31.010 0.441 RESID 43 (R): H 7.059 7.059 7.396 -0.337 RESID 44 (G): N 106.057 106.057 107.626 -1.569 RESID 44 (G): C 173.575 173.575 174.491 -0.916 RESID 44 (G): CA 45.915 45.915 45.530 0.385 RESID 44 (G): H 7.674 7.674 7.757 -0.083 RESID 45 (K): N 118.236 118.236 119.950 -1.714 RESID 45 (K): HA 4.926 4.926 4.790 0.136 RESID 45 (K): C 172.669 172.669 173.925 -1.256 RESID 45 (K): CA 53.059 53.059 53.291 -0.232 RESID 45 (K): CB 34.860 34.860 35.617 -0.757 RESID 45 (K): H 7.296 7.296 7.643 -0.347 RESID 46 (P): HA 3.915 3.915 3.830 0.085 RESID 46 (P): C 174.215 174.215 175.930 -1.715 RESID 46 (P): CA 62.586 62.586 62.445 0.141 RESID 46 (P): CB 32.569 32.569 32.098 0.471 RESID 47 (F): N 123.712 123.712 123.339 0.373 RESID 47 (F): HA 4.851 4.851 4.756 0.095 RESID 47 (F): C 172.892 172.892 173.940 -1.048 RESID 47 (F): CA 56.991 56.991 56.638 0.353 RESID 47 (F): CB 43.021 43.021 41.892 1.129 RESID 47 (F): H 9.201 9.201 8.648 0.553 RESID 48 (R): N 125.619 125.619 125.863 -0.244 RESID 48 (R): HA 5.456 5.456 5.387 0.069 RESID 48 (R): C 174.532 174.532 174.796 -0.264 RESID 48 (R): CA 53.663 53.663 54.291 -0.628 RESID 48 (R): CB 33.693 33.693 31.995 1.698 RESID 48 (R): H 7.440 7.440 8.183 -0.743 RESID 49 (F): N 117.234 117.234 118.694 -1.460 RESID 49 (F): HA 4.659 4.659 4.800 -0.141 RESID 49 (F): C 171.727 171.727 173.360 -1.633 RESID 49 (F): CA 55.946 55.946 55.956 -0.010 RESID 49 (F): CB 41.513 41.513 40.990 0.523 RESID 49 (F): H 8.304 8.304 8.589 -0.285 RESID 50 (T): N 119.365 119.365 118.329 1.036 RESID 50 (T): HA 4.334 4.334 4.565 -0.231 RESID 50 (T): C 174.289 174.289 175.185 -0.896 RESID 50 (T): CA 62.216 62.216 62.745 -0.529 RESID 50 (T): CB 67.757 67.757 68.508 -0.751 RESID 50 (T): H 8.734 8.734 8.679 0.055 RESID 51 (V): N 130.756 130.756 128.112 2.644 RESID 51 (V): HA 3.708 3.708 3.969 -0.261 RESID 51 (V): C 177.542 177.542 175.746 1.796 RESID 51 (V): CA 64.419 64.419 64.548 -0.129 RESID 51 (V): CB 31.663 31.663 30.383 1.280 RESID 51 (V): H 8.907 8.907 8.471 0.436 RESID 52 (G): N 116.129 116.129 114.782 1.347 RESID 52 (G): C 175.147 175.147 174.618 0.529 RESID 52 (G): CA 46.250 46.250 44.572 1.678 RESID 52 (G): H 9.582 9.582 8.429 1.153 RESID 53 (R): N 117.920 117.920 121.369 -3.449 RESID 53 (R): HA 4.619 4.619 4.501 0.118 RESID 53 (R): C 176.286 176.286 177.680 -1.394 RESID 53 (R): CA 54.222 54.222 55.621 -1.399 RESID 53 (R): CB 31.656 31.656 30.961 0.695 RESID 53 (R): H 7.971 7.971 8.193 -0.222 RESID 54 (G): N 112.121 112.121 108.375 3.746 RESID 54 (G): C 175.719 175.719 174.658 1.061 RESID 54 (G): CA 46.711 46.711 45.171 1.540 RESID 54 (G): H 8.908 8.908 8.734 0.174 RESID 55 (E): N 119.450 119.450 118.961 0.489 RESID 55 (E): HA 4.110 4.110 4.364 -0.254 RESID 55 (E): C 175.466 175.466 176.728 -1.262 RESID 55 (E): CA 57.513 57.513 57.137 0.376 RESID 55 (E): CB 30.838 30.838 30.021 0.817 RESID 55 (E): H 9.254 9.254 8.576 0.678 RESID 56 (V): N 108.923 108.923 113.108 -4.185 RESID 56 (V): HA 4.179 4.179 4.468 -0.289 RESID 56 (V): C 175.156 175.156 174.742 0.414 RESID 56 (V): CA 57.578 57.578 59.982 -2.404 RESID 56 (V): CB 35.813 35.813 33.638 2.175 RESID 56 (V): H 6.826 6.826 7.246 -0.420 RESID 57 (I): N 111.592 111.592 113.424 -1.832 RESID 57 (I): HA 3.800 3.800 4.237 -0.437 RESID 57 (I): C 177.148 177.148 177.036 0.112 RESID 57 (I): CA 61.852 61.852 60.117 1.735 RESID 57 (I): CB 38.236 38.236 39.543 -1.307 RESID 57 (I): H 7.224 7.224 8.130 -0.906 RESID 58 (R): N 124.810 124.810 123.195 1.615 RESID 58 (R): HA 4.074 4.074 3.860 0.214 RESID 58 (R): C 178.934 178.934 178.438 0.496 RESID 58 (R): CA 59.827 59.827 58.868 0.959 RESID 58 (R): CB 30.907 30.907 29.092 1.815 RESID 58 (R): H 8.722 8.722 8.567 0.155 RESID 59 (G): N 101.886 101.886 107.378 -5.492 RESID 59 (G): C 175.368 175.368 176.138 -0.770 RESID 59 (G): CA 47.926 47.926 47.222 0.704 RESID 59 (G): H 9.330 9.330 8.433 0.897 RESID 60 (W): N 119.582 119.582 121.330 -1.748 RESID 60 (W): HA 4.329 4.329 4.444 -0.115 RESID 60 (W): C 177.247 177.247 178.585 -1.338 RESID 60 (W): CA 59.463 59.463 59.084 0.380 RESID 60 (W): CB 29.228 29.228 28.512 0.716 RESID 60 (W): H 7.419 7.419 7.831 -0.412 RESID 61 (D): N 121.099 121.099 119.527 1.572 RESID 61 (D): HA 4.727 4.727 4.514 0.213 RESID 61 (D): C 178.796 178.796 179.168 -0.372 RESID 61 (D): CA 58.373 58.373 57.891 0.482 RESID 61 (D): CB 41.372 41.372 40.539 0.833 RESID 61 (D): H 7.361 7.361 8.270 -0.909 RESID 62 (E): N 113.092 113.092 119.103 -6.011 RESID 62 (E): HA 4.181 4.181 4.160 0.021 RESID 62 (E): C 179.414 179.414 179.211 0.203 RESID 62 (E): CA 58.466 58.466 59.114 -0.648 RESID 62 (E): CB 30.332 30.332 29.790 0.542 RESID 62 (E): H 8.347 8.347 8.163 0.184 RESID 63 (G): N 108.077 108.077 108.613 -0.536 RESID 63 (G): C 175.101 175.101 176.884 -1.783 RESID 63 (G): CA 47.121 47.121 47.176 -0.055 RESID 63 (G): H 7.896 7.896 8.678 -0.782 RESID 64 (V): N 120.637 120.637 122.291 -1.654 RESID 64 (V): HA 3.760 3.760 3.836 -0.076 RESID 64 (V): C 177.196 177.196 178.086 -0.890 RESID 64 (V): CA 65.704 65.704 64.934 0.770 RESID 64 (V): CB 31.000 31.000 31.693 -0.693 RESID 64 (V): H 8.816 8.816 8.510 0.306 RESID 65 (A): N 116.848 116.848 122.522 -5.674 RESID 65 (A): HA 4.177 4.177 4.127 0.050 RESID 65 (A): C 177.710 177.710 178.461 -0.751 RESID 65 (A): CA 54.165 54.165 54.635 -0.470 RESID 65 (A): CB 18.466 18.466 18.924 -0.458 RESID 65 (A): H 6.552 6.552 7.897 -1.345 RESID 66 (Q): N 112.649 112.649 115.266 -2.617 RESID 66 (Q): HA 4.334 4.334 4.531 -0.197 RESID 66 (Q): C 175.697 175.697 175.976 -0.279 RESID 66 (Q): CA 55.488 55.488 55.328 0.160 RESID 66 (Q): CB 30.108 30.108 28.872 1.236 RESID 66 (Q): H 7.134 7.134 7.930 -0.796 RESID 67 (M): N 122.493 122.493 119.722 2.771 RESID 67 (M): HA 4.816 4.816 4.880 -0.064 RESID 67 (M): C 171.954 171.954 174.483 -2.529 RESID 67 (M): CA 55.001 55.001 54.259 0.742 RESID 67 (M): CB 35.886 35.886 36.439 -0.553 RESID 67 (M): H 7.851 7.851 7.777 0.074 RESID 68 (S): N 107.708 107.708 113.573 -5.865 RESID 68 (S): HA 4.885 4.885 4.477 0.408 RESID 68 (S): C 176.173 176.173 174.154 2.019 RESID 68 (S): CA 54.627 54.627 56.150 -1.523 RESID 68 (S): CB 65.918 65.918 65.078 0.840 RESID 68 (S): H 8.108 8.108 8.119 -0.011 RESID 69 (V): N 120.074 120.074 122.262 -2.188 RESID 69 (V): HA 3.067 3.067 3.583 -0.516 RESID 69 (V): C 176.552 176.552 176.863 -0.311 RESID 69 (V): CA 67.002 67.002 64.443 2.559 RESID 69 (V): CB 31.681 31.681 30.944 0.737 RESID 69 (V): H 7.515 7.515 8.143 -0.628 RESID 70 (G): N 116.701 116.701 113.863 2.838 RESID 70 (G): C 173.809 173.809 173.586 0.223 RESID 70 (G): CA 44.335 44.335 45.292 -0.957 RESID 70 (G): H 8.870 8.870 8.470 0.400 RESID 71 (Q): N 123.501 123.501 120.302 3.199 RESID 71 (Q): HA 4.121 4.121 4.996 -0.875 RESID 71 (Q): C 174.178 174.178 174.006 0.172 RESID 71 (Q): CA 55.600 55.600 54.562 1.038 RESID 71 (Q): CB 30.488 30.488 32.299 -1.811 RESID 71 (Q): H 8.669 8.669 7.957 0.712 RESID 72 (R): N 124.017 124.017 125.119 -1.102 RESID 72 (R): HA 5.578 5.578 5.410 0.168 RESID 72 (R): C 175.528 175.528 174.013 1.515 RESID 72 (R): CA 53.827 53.827 54.449 -0.622 RESID 72 (R): CB 33.646 33.646 34.091 -0.445 RESID 72 (R): H 8.636 8.636 8.692 -0.056 RESID 73 (A): N 130.252 130.252 127.923 2.329 RESID 73 (A): HA 5.175 5.175 5.090 0.085 RESID 73 (A): C 174.432 174.432 174.760 -0.328 RESID 73 (A): CA 50.938 50.938 51.208 -0.270 RESID 73 (A): CB 23.525 23.525 23.404 0.121 RESID 73 (A): H 9.802 9.802 9.194 0.608 RESID 74 (K): N 119.717 119.717 119.797 -0.080 RESID 74 (K): HA 5.356 5.356 4.530 0.826 RESID 74 (K): C 175.189 175.189 175.055 0.134 RESID 74 (K): CA 54.725 54.725 55.897 -1.172 RESID 74 (K): CB 33.942 33.942 34.023 -0.081 RESID 74 (K): H 9.201 9.201 8.288 0.913 RESID 75 (L): N 125.450 125.450 129.721 -4.271 RESID 75 (L): HA 5.272 5.272 5.094 0.178 RESID 75 (L): C 176.418 176.418 174.971 1.447 RESID 75 (L): CA 53.268 53.268 53.908 -0.640 RESID 75 (L): CB 43.546 43.546 43.549 -0.003 RESID 75 (L): H 9.574 9.574 8.631 0.943 RESID 76 (V): N 126.441 126.441 128.569 -2.128 RESID 76 (V): HA 4.704 4.704 5.078 -0.374 RESID 76 (V): C 177.045 177.045 174.787 2.258 RESID 76 (V): CA 62.353 62.353 59.501 2.852 RESID 76 (V): CB 32.334 32.334 32.322 0.012 RESID 76 (V): H 9.124 9.124 8.908 0.216 RESID 77 (C): N 126.617 126.617 126.458 0.159 RESID 77 (C): HA 4.996 4.996 5.425 -0.429 RESID 77 (C): C 173.221 173.221 173.741 -0.520 RESID 77 (C): CA 57.753 57.753 55.297 2.457 RESID 77 (C): CB 29.787 29.787 31.676 -1.889 RESID 77 (C): H 9.649 9.649 8.995 0.654 RESID 78 (S): N 120.981 120.981 116.650 4.331 RESID 78 (S): HA 4.658 4.658 4.538 0.120 RESID 78 (S): C 172.804 172.804 174.570 -1.766 RESID 78 (S): CA 58.055 58.055 57.319 0.736 RESID 78 (S): CB 62.088 62.088 63.392 -1.304 RESID 78 (S): H 8.649 8.649 8.321 0.328 RESID 79 (P): HA 4.387 4.387 4.428 -0.041 RESID 79 (P): C 179.963 179.963 177.436 2.527 RESID 79 (P): CA 66.459 66.459 65.157 1.302 RESID 79 (P): CB 31.261 31.261 31.776 -0.515 RESID 80 (D): N 115.842 115.842 118.401 -2.559 RESID 80 (D): HA 4.361 4.361 4.460 -0.099 RESID 80 (D): C 176.421 176.421 176.695 -0.274 RESID 80 (D): CA 56.142 56.142 56.569 -0.427 RESID 80 (D): CB 39.358 39.358 40.173 -0.815 RESID 80 (D): H 8.806 8.806 8.741 0.065 RESID 81 (Y): N 122.100 122.100 117.422 4.678 RESID 81 (Y): HA 4.338 4.338 4.517 -0.179 RESID 81 (Y): C 173.349 173.349 173.649 -0.300 RESID 81 (Y): CA 57.877 57.877 56.662 1.215 RESID 81 (Y): CB 38.114 38.114 38.535 -0.421 RESID 81 (Y): H 8.176 8.176 7.470 0.706 RESID 82 (A): N 125.509 125.509 120.621 4.888 RESID 82 (A): HA 4.376 4.376 4.155 0.221 RESID 82 (A): C 175.937 175.937 176.555 -0.618 RESID 82 (A): CA 52.187 52.187 50.593 1.593 RESID 82 (A): CB 18.889 18.889 20.354 -1.465 RESID 82 (A): H 7.762 7.762 7.383 0.379 RESID 83 (Y): N 122.420 122.420 118.388 4.032 RESID 83 (Y): HA 4.533 4.533 4.327 0.206 RESID 83 (Y): C 176.565 176.565 177.521 -0.956 RESID 83 (Y): CA 59.098 59.098 58.629 0.469 RESID 83 (Y): CB 38.043 38.043 37.426 0.617 RESID 83 (Y): H 9.456 9.456 7.959 1.497 RESID 84 (G): N 108.224 108.224 109.017 -0.793 RESID 84 (G): C 175.473 175.473 176.040 -0.567 RESID 84 (G): CA 46.650 46.650 46.987 -0.337 RESID 84 (G): H 8.547 8.547 8.318 0.229 RESID 85 (S): HA 4.160 4.160 4.300 -0.140 RESID 85 (S): C 176.922 176.922 176.678 0.244 RESID 85 (S): CA 60.148 60.148 61.251 -1.103 RESID 85 (S): CB 62.896 62.896 63.206 -0.310 RESID 86 (R): N 120.244 120.244 121.781 -1.537 RESID 86 (R): HA 4.182 4.182 4.112 0.070 RESID 86 (R): C 179.197 179.197 177.372 1.825 RESID 86 (R): CA 57.775 57.775 56.961 0.814 RESID 86 (R): CB 31.076 31.076 30.397 0.679 RESID 86 (R): H 8.271 8.271 7.837 0.434 RESID 87 (G): N 103.692 103.692 108.695 -5.003 RESID 87 (G): C 171.392 171.392 173.614 -2.222 RESID 87 (G): CA 44.843 44.843 44.922 -0.079 RESID 87 (G): H 7.310 7.310 7.707 -0.397 RESID 88 (H): N 121.475 121.475 120.308 1.167 RESID 88 (H): HA 5.031 5.031 4.987 0.044 RESID 88 (H): C 172.580 172.580 173.299 -0.719 RESID 88 (H): CA 52.993 52.993 54.149 -1.156 RESID 88 (H): CB 32.780 32.780 33.099 -0.319 RESID 88 (H): H 8.710 8.710 8.339 0.371 RESID 89 (P): HA 4.089 4.089 4.465 -0.376 RESID 89 (P): CA 65.056 65.056 64.212 0.844 RESID 89 (P): CB 31.815 31.815 31.212 0.603 RESID 90 (G): C 174.040 174.040 174.133 -0.093 RESID 90 (G): CA 45.182 45.182 45.830 -0.648 RESID 91 (V): N 119.243 119.243 118.406 0.837 RESID 91 (V): HA 4.118 4.118 4.628 -0.510 RESID 91 (V): C 174.478 174.478 175.118 -0.640 RESID 91 (V): CA 64.294 64.294 63.018 1.276 RESID 91 (V): CB 35.916 35.916 34.861 1.056 RESID 91 (V): H 8.206 8.206 7.679 0.527 RESID 92 (I): N 119.119 119.119 118.445 0.674 RESID 92 (I): HA 4.466 4.466 4.580 -0.114 RESID 92 (I): C 174.440 174.440 173.540 0.900 RESID 92 (I): CA 56.215 56.215 58.102 -1.887 RESID 92 (I): CB 40.820 40.820 41.458 -0.638 RESID 92 (I): H 8.366 8.366 7.878 0.488 RESID 93 (P): HA 4.676 4.676 4.758 -0.082 RESID 93 (P): CA 62.002 62.002 61.185 0.817 RESID 93 (P): CB 31.192 31.192 31.308 -0.116 RESID 94 (P): HA 3.691 3.691 4.263 -0.572 RESID 94 (P): C 176.019 176.019 176.035 -0.016 RESID 94 (P): CA 63.639 63.639 63.070 0.569 RESID 94 (P): CB 33.189 33.189 31.217 1.972 RESID 95 (N): N 116.901 116.901 118.159 -1.258 RESID 95 (N): HA 3.885 3.885 4.229 -0.344 RESID 95 (N): C 173.385 173.385 173.566 -0.181 RESID 95 (N): CA 54.406 54.406 54.455 -0.049 RESID 95 (N): CB 37.300 37.300 36.334 0.966 RESID 95 (N): H 8.160 8.160 8.787 -0.627 RESID 96 (A): N 121.349 121.349 121.578 -0.229 RESID 96 (A): HA 4.340 4.340 4.653 -0.313 RESID 96 (A): C 177.043 177.043 176.368 0.675 RESID 96 (A): CA 52.634 52.634 50.587 2.047 RESID 96 (A): CB 20.669 20.669 22.215 -1.546 RESID 96 (A): H 7.767 7.767 7.387 0.380 RESID 97 (T): N 121.606 121.606 116.767 4.839 RESID 97 (T): HA 4.594 4.594 4.234 0.360 RESID 97 (T): C 175.012 175.012 174.314 0.698 RESID 97 (T): CA 63.269 63.269 64.097 -0.828 RESID 97 (T): CB 69.280 69.280 69.220 0.060 RESID 97 (T): H 8.451 8.451 8.334 0.117 RESID 98 (L): N 128.165 128.165 124.467 3.698 RESID 98 (L): HA 4.839 4.839 4.547 0.292 RESID 98 (L): C 175.060 175.060 174.905 0.155 RESID 98 (L): CA 53.303 53.303 53.691 -0.388 RESID 98 (L): CB 45.999 45.999 46.078 -0.079 RESID 98 (L): H 8.568 8.568 8.605 -0.037 RESID 99 (T): N 117.629 117.629 117.325 0.304 RESID 99 (T): HA 5.217 5.217 5.024 0.193 RESID 99 (T): C 173.189 173.189 173.565 -0.376 RESID 99 (T): CA 61.960 61.960 61.649 0.311 RESID 99 (T): CB 69.970 69.970 69.538 0.432 RESID 99 (T): H 8.275 8.275 8.084 0.191 RESID 100 (F): N 123.058 123.058 126.617 -3.559 RESID 100 (F): HA 5.602 5.602 5.145 0.457 RESID 100 (F): C 173.902 173.902 175.981 -2.079 RESID 100 (F): CA 55.638 55.638 56.916 -1.278 RESID 100 (F): CB 42.687 42.687 41.298 1.389 RESID 100 (F): H 9.451 9.451 9.191 0.260 RESID 101 (D): N 125.593 125.593 125.379 0.214 RESID 101 (D): HA 5.063 5.063 5.057 0.006 RESID 101 (D): C 176.641 176.641 176.157 0.484 RESID 101 (D): CA 53.325 53.325 54.192 -0.867 RESID 101 (D): CB 41.970 41.970 41.905 0.065 RESID 101 (D): H 8.813 8.813 9.126 -0.313 RESID 102 (V): N 127.441 127.441 119.866 7.575 RESID 102 (V): HA 5.001 5.001 5.200 -0.199 RESID 102 (V): C 172.994 172.994 174.383 -1.389 RESID 102 (V): CA 61.143 61.143 59.710 1.433 RESID 102 (V): CB 35.199 35.199 33.887 1.312 RESID 102 (V): H 9.562 9.562 8.727 0.835 RESID 103 (E): N 127.690 127.690 126.496 1.194 RESID 103 (E): HA 5.294 5.294 5.120 0.174 RESID 103 (E): C 175.255 175.255 175.238 0.017 RESID 103 (E): CA 53.860 53.860 54.278 -0.418 RESID 103 (E): CB 33.796 33.796 33.235 0.561 RESID 103 (E): H 9.073 9.073 8.644 0.429 RESID 104 (L): N 127.496 127.496 128.261 -0.765 RESID 104 (L): HA 4.649 4.649 4.185 0.464 RESID 104 (L): C 174.583 174.583 175.583 -1.000 RESID 104 (L): CA 54.245 54.245 55.845 -1.600 RESID 104 (L): CB 41.304 41.304 41.489 -0.185 RESID 104 (L): H 8.392 8.392 8.943 -0.551 RESID 105 (L): N 129.426 129.426 129.268 0.158 RESID 105 (L): HA 4.190 4.190 4.455 -0.265 RESID 105 (L): C 177.789 177.789 176.528 1.261 RESID 105 (L): CA 57.198 57.198 56.498 0.700 RESID 105 (L): CB 42.676 42.676 43.853 -1.177 RESID 105 (L): H 9.122 9.122 8.997 0.125 RESID 106 (R): N 111.747 111.747 115.991 -4.244 RESID 106 (R): HA 4.344 4.344 4.661 -0.317 RESID 106 (R): C 172.331 172.331 174.024 -1.693 RESID 106 (R): CA 55.556 55.556 54.977 0.579 RESID 106 (R): CB 33.157 33.157 34.299 -1.142 RESID 106 (R): H 7.540 7.540 7.995 -0.455 RESID 107 (V): N 119.614 119.614 119.950 -0.336 RESID 107 (V): HA 4.839 4.839 4.251 0.588 RESID 107 (V): C 175.030 175.030 174.530 0.500 RESID 107 (V): CA 60.719 60.719 61.367 -0.648 RESID 107 (V): CB 34.091 34.091 35.190 -1.099 RESID 107 (V): H 8.075 8.075 8.426 -0.351 N HA C CA CB H RESID 3 (V): -0.159 0.290 -0.107 -1.824 0.196 0.240 RESID 4 (Q): 0.019 -0.208 0.272 -0.142 -1.940 -0.595 RESID 5 (V): 2.125 -0.500 1.076 1.860 -1.195 0.090 RESID 6 (V): 0.480 -0.138 0.731 0.506 0.784 0.474 RESID 7 (T): 1.698 -0.149 -0.614 1.714 -0.574 0.230 RESID 8 (L): 1.822 -0.179 0.327 0.576 -0.461 0.420 RESID 9 (A): 0.822 -0.177 -0.517 0.943 1.148 0.226 RESID 10 (A): -0.921 -0.039 1.741 0.333 0.328 -0.009 RESID 11 (G): -2.373 ----- -1.362 -0.858 ----- 0.120 RESID 12 (D): -1.834 -0.362 0.153 0.343 -2.038 -0.018 RESID 13 (E): -1.580 -0.371 -0.631 0.396 0.380 0.336 RESID 14 (A): -1.306 -0.033 0.073 0.651 0.961 0.398 RESID 15 (T): 4.485 -0.491 -0.638 -0.504 -2.250 1.676 RESID 16 (Y): -2.553 0.259 -1.999 -0.954 -0.115 -0.539 RESID 17 (P): ----- -0.058 -0.126 -0.221 -0.974 ----- RESID 18 (K): 0.202 0.041 -1.159 -1.665 0.519 0.074 RESID 19 (A): -6.444 -0.383 1.008 0.245 -0.786 -0.364 RESID 20 (G): -1.611 ----- ----- 0.073 ----- -0.220 RESID 21 (Q): -0.552 0.048 -1.230 0.702 -1.318 0.430 RESID 22 (V): 1.336 0.162 0.824 -1.228 0.587 0.300 RESID 23 (A): -0.559 -0.244 -0.722 -0.282 -1.747 -0.386 RESID 24 (V): -3.688 -0.045 1.168 0.025 -1.029 -0.522 RESID 25 (V): -4.199 0.833 2.024 -1.092 0.038 0.508 RESID 26 (H): -1.880 0.728 2.079 -0.074 3.465 -0.031 RESID 27 (Y): -5.551 0.722 -0.502 0.840 3.813 1.168 RESID 28 (T): -2.883 -0.106 -0.275 1.349 0.482 -0.288 RESID 29 (G): 4.405 ----- -1.835 0.422 ----- 0.857 RESID 30 (T): 1.189 0.493 2.219 -2.305 0.463 1.674 RESID 31 (L): -1.763 0.213 1.749 1.260 -0.965 -0.302 RESID 32 (A): 0.933 0.021 0.268 0.604 -0.537 0.504 RESID 33 (D): -2.315 -0.135 -0.041 -0.527 -1.189 -0.125 RESID 34 (G): 0.588 ----- -0.260 0.065 ----- 0.468 RESID 35 (K): 0.863 -0.277 0.114 0.905 -0.090 -0.289 RESID 36 (V): 2.384 0.306 1.576 -0.385 -0.246 0.156 RESID 37 (F): -1.605 0.231 -0.766 -0.410 -1.550 -0.264 RESID 38 (D): -2.941 0.114 -1.472 -1.117 2.443 -2.111 RESID 39 (S): -1.746 -0.194 0.807 -0.060 -2.300 -0.215 RESID 40 (S): 7.039 -0.098 0.425 0.458 -1.383 -0.652 RESID 41 (R): 3.150 -0.190 0.491 0.663 -0.131 -0.090 RESID 42 (T): -4.987 -0.196 0.052 -0.472 -0.141 -0.518 RESID 43 (R): -1.965 -0.119 0.557 2.457 0.441 -0.337 RESID 44 (G): -1.569 ----- -0.916 0.385 ----- -0.083 RESID 45 (K): -1.714 0.136 -1.256 -0.232 -0.757 -0.347 RESID 46 (P): ----- 0.085 -1.715 0.141 0.471 ----- RESID 47 (F): 0.373 0.095 -1.048 0.353 1.129 0.553 RESID 48 (R): -0.244 0.069 -0.264 -0.628 1.698 -0.743 RESID 49 (F): -1.460 -0.141 -1.633 -0.010 0.523 -0.285 RESID 50 (T): 1.036 -0.231 -0.896 -0.529 -0.751 0.055 RESID 51 (V): 2.644 -0.261 1.796 -0.129 1.280 0.436 RESID 52 (G): 1.347 ----- 0.529 1.678 ----- 1.153 RESID 53 (R): -3.449 0.118 -1.394 -1.399 0.695 -0.222 RESID 54 (G): 3.746 ----- 1.061 1.540 ----- 0.174 RESID 55 (E): 0.489 -0.254 -1.262 0.376 0.817 0.678 RESID 56 (V): -4.185 -0.289 0.414 -2.404 2.175 -0.420 RESID 57 (I): -1.832 -0.437 0.112 1.735 -1.307 -0.906 RESID 58 (R): 1.615 0.214 0.496 0.959 1.815 0.155 RESID 59 (G): -5.492 ----- -0.770 0.704 ----- 0.897 RESID 60 (W): -1.748 -0.115 -1.338 0.380 0.716 -0.412 RESID 61 (D): 1.572 0.213 -0.372 0.482 0.833 -0.909 RESID 62 (E): -6.011 0.021 0.203 -0.648 0.542 0.184 RESID 63 (G): -0.536 ----- -1.783 -0.055 ----- -0.782 RESID 64 (V): -1.654 -0.076 -0.890 0.770 -0.693 0.306 RESID 65 (A): -5.674 0.050 -0.751 -0.470 -0.458 -1.345 RESID 66 (Q): -2.617 -0.197 -0.279 0.160 1.236 -0.796 RESID 67 (M): 2.771 -0.064 -2.529 0.742 -0.553 0.074 RESID 68 (S): -5.865 0.408 2.019 -1.523 0.840 -0.011 RESID 69 (V): -2.188 -0.516 -0.311 2.559 0.737 -0.628 RESID 70 (G): 2.838 ----- 0.223 -0.957 ----- 0.400 RESID 71 (Q): 3.199 -0.875 0.172 1.038 -1.811 0.712 RESID 72 (R): -1.102 0.168 1.515 -0.622 -0.445 -0.056 RESID 73 (A): 2.329 0.085 -0.328 -0.270 0.121 0.608 RESID 74 (K): -0.080 0.826 0.134 -1.172 -0.081 0.913 RESID 75 (L): -4.271 0.178 1.447 -0.640 -0.003 0.943 RESID 76 (V): -2.128 -0.374 2.258 2.852 0.012 0.216 RESID 77 (C): 0.159 -0.429 -0.520 2.457 -1.889 0.654 RESID 78 (S): 4.331 0.120 -1.766 0.736 -1.304 0.328 RESID 79 (P): ----- -0.041 2.527 1.302 -0.515 ----- RESID 80 (D): -2.559 -0.099 -0.274 -0.427 -0.815 0.065 RESID 81 (Y): 4.678 -0.179 -0.300 1.215 -0.421 0.706 RESID 82 (A): 4.888 0.221 -0.618 1.593 -1.465 0.379 RESID 83 (Y): 4.032 0.206 -0.956 0.469 0.617 1.497 RESID 84 (G): -0.793 ----- -0.567 -0.337 ----- 0.229 RESID 85 (S): ----- -0.140 0.244 -1.103 -0.310 ----- RESID 86 (R): -1.537 0.070 1.825 0.814 0.679 0.434 RESID 87 (G): -5.003 ----- -2.222 -0.079 ----- -0.397 RESID 88 (H): 1.167 0.044 -0.719 -1.156 -0.319 0.371 RESID 89 (P): ----- -0.376 ----- 0.844 0.603 ----- RESID 90 (G): ----- ----- -0.093 -0.648 ----- ----- RESID 91 (V): 0.837 -0.510 -0.640 1.276 1.056 0.527 RESID 92 (I): 0.674 -0.114 0.900 -1.887 -0.638 0.488 RESID 93 (P): ----- -0.082 ----- 0.817 -0.116 ----- RESID 94 (P): ----- -0.572 -0.016 0.569 1.972 ----- RESID 95 (N): -1.258 -0.344 -0.181 -0.049 0.966 -0.627 RESID 96 (A): -0.229 -0.313 0.675 2.047 -1.546 0.380 RESID 97 (T): 4.839 0.360 0.698 -0.828 0.060 0.117 RESID 98 (L): 3.698 0.292 0.155 -0.388 -0.079 -0.037 RESID 99 (T): 0.304 0.193 -0.376 0.311 0.432 0.191 RESID 100 (F): -3.559 0.457 -2.079 -1.278 1.389 0.260 RESID 101 (D): 0.214 0.006 0.484 -0.867 0.065 -0.313 RESID 102 (V): 7.575 -0.199 -1.389 1.433 1.312 0.835 RESID 103 (E): 1.194 0.174 0.017 -0.418 0.561 0.429 RESID 104 (L): -0.765 0.464 -1.000 -1.600 -0.185 -0.551 RESID 105 (L): 0.158 -0.265 1.261 0.700 -1.177 0.125 RESID 106 (R): -4.244 -0.317 -1.693 0.579 -1.142 -0.455 RESID 107 (V): -0.336 0.588 0.500 -0.648 -1.099 -0.351 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 97 Average Difference: 0.343 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 120 Average Difference: 0.011 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 103 Average Difference: 0.077 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 106 Average Difference: -0.136 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 92 Average Difference: 0.016 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 97 Average Difference: -0.085 +/- 0.603 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.282 0.247 RESID 2 (G): CA 45.354 45.354 44.973 0.381 RESID 3 (V): N 118.483 118.483 119.207 -0.724 RESID 3 (V): HA 4.960 4.960 4.697 0.263 RESID 3 (V): C 173.461 173.461 173.692 -0.231 RESID 3 (V): CA 59.148 59.148 60.954 -1.806 RESID 3 (V): CB 34.592 34.592 34.696 -0.104 RESID 3 (V): H 7.648 7.648 7.443 0.205 RESID 4 (Q): N 127.234 127.234 128.522 -1.288 RESID 4 (Q): HA 4.581 4.581 4.825 -0.244 RESID 4 (Q): C 174.306 174.306 173.605 0.701 RESID 4 (Q): CA 54.225 54.225 53.918 0.307 RESID 4 (Q): CB 31.167 31.167 32.752 -1.585 RESID 4 (Q): H 8.249 8.249 8.825 -0.576 RESID 5 (V): N 125.759 125.759 124.510 1.249 RESID 5 (V): HA 4.567 4.567 5.107 -0.540 RESID 5 (V): C 175.967 175.967 175.204 0.763 RESID 5 (V): CA 61.836 61.836 59.559 2.277 RESID 5 (V): CB 32.677 32.677 33.813 -1.136 RESID 5 (V): H 8.686 8.686 8.565 0.121 RESID 6 (V): N 130.778 130.778 130.954 -0.176 RESID 6 (V): HA 4.273 4.273 4.377 -0.104 RESID 6 (V): C 176.002 176.002 175.633 0.369 RESID 6 (V): CA 61.318 61.318 61.018 0.300 RESID 6 (V): CB 33.570 33.570 32.405 1.165 RESID 6 (V): H 9.349 9.349 8.860 0.489 RESID 7 (T): N 125.637 125.637 124.452 1.185 RESID 7 (T): HA 3.890 3.890 4.040 -0.150 RESID 7 (T): C 173.670 173.670 174.073 -0.403 RESID 7 (T): CA 66.707 66.707 64.997 1.710 RESID 7 (T): CB 68.545 68.545 68.963 -0.418 RESID 7 (T): H 8.977 8.977 8.732 0.245 RESID 8 (L): N 128.943 128.943 127.456 1.487 RESID 8 (L): HA 4.442 4.442 4.584 -0.142 RESID 8 (L): C 176.805 176.805 176.461 0.344 RESID 8 (L): CA 55.675 55.675 55.100 0.575 RESID 8 (L): CB 42.962 42.962 43.487 -0.525 RESID 8 (L): H 9.259 9.259 8.798 0.461 RESID 9 (A): N 122.590 122.590 121.354 1.236 RESID 9 (A): HA 4.464 4.464 4.648 -0.184 RESID 9 (A): C 175.507 175.507 176.005 -0.498 RESID 9 (A): CA 52.146 52.146 51.113 1.033 RESID 9 (A): CB 21.689 21.689 20.667 1.022 RESID 9 (A): H 8.184 8.184 7.905 0.279 RESID 10 (A): N 125.304 125.304 125.944 -0.640 RESID 10 (A): HA 4.087 4.087 4.127 -0.040 RESID 10 (A): C 178.701 178.701 176.917 1.784 RESID 10 (A): CA 53.174 53.174 53.055 0.119 RESID 10 (A): CB 19.651 19.651 19.441 0.210 RESID 10 (A): H 8.477 8.477 8.512 -0.035 RESID 11 (G): N 107.868 107.868 108.294 -0.426 RESID 11 (G): C 173.360 173.360 174.445 -1.085 RESID 11 (G): CA 44.119 44.119 45.384 -1.265 RESID 11 (G): H 8.526 8.526 7.966 0.560 RESID 12 (D): N 118.081 118.081 121.090 -3.009 RESID 12 (D): HA 4.164 4.164 4.561 -0.397 RESID 12 (D): C 176.548 176.548 176.174 0.374 RESID 12 (D): CA 54.410 54.410 54.589 -0.179 RESID 12 (D): CB 39.421 39.421 41.050 -1.629 RESID 12 (D): H 8.060 8.060 8.100 -0.040 RESID 13 (E): N 114.503 114.503 114.710 -0.207 RESID 13 (E): HA 3.486 3.486 3.833 -0.347 RESID 13 (E): C 174.734 174.734 175.492 -0.758 RESID 13 (E): CA 57.388 57.388 57.113 0.275 RESID 13 (E): CB 27.352 27.352 27.220 0.132 RESID 13 (E): H 8.784 8.784 8.205 0.579 RESID 14 (A): N 118.545 118.545 120.039 -1.494 RESID 14 (A): HA 4.618 4.618 4.582 0.036 RESID 14 (A): C 176.977 176.977 176.686 0.291 RESID 14 (A): CA 53.482 53.482 52.641 0.841 RESID 14 (A): CB 22.408 22.408 20.657 1.750 RESID 14 (A): H 8.340 8.340 8.066 0.274 RESID 15 (T): N 122.747 122.747 117.950 4.797 RESID 15 (T): HA 4.184 4.184 4.536 -0.352 RESID 15 (T): C 172.263 172.263 173.141 -0.878 RESID 15 (T): CA 61.843 61.843 62.639 -0.796 RESID 15 (T): CB 66.952 66.952 68.638 -1.686 RESID 15 (T): H 10.136 10.136 7.803 2.333 RESID 16 (Y): N 125.123 125.123 127.486 -2.363 RESID 16 (Y): HA 5.264 5.264 5.012 0.252 RESID 16 (Y): C 172.231 172.231 174.270 -2.039 RESID 16 (Y): CA 53.957 53.957 54.910 -0.953 RESID 16 (Y): CB 39.263 39.263 39.891 -0.628 RESID 16 (Y): H 8.079 8.079 8.386 -0.307 RESID 17 (P): HA 4.342 4.342 4.406 -0.064 RESID 17 (P): C 175.612 175.612 176.194 -0.582 RESID 17 (P): CA 62.666 62.666 62.715 -0.049 RESID 17 (P): CB 31.510 31.510 32.446 -0.936 RESID 18 (K): N 124.035 124.035 124.252 -0.217 RESID 18 (K): HA 4.395 4.395 4.286 0.109 RESID 18 (K): C 175.708 175.708 176.831 -1.123 RESID 18 (K): CA 53.655 53.655 55.702 -2.047 RESID 18 (K): CB 34.005 34.005 33.991 0.014 RESID 18 (K): H 8.493 8.493 8.458 0.035 RESID 19 (A): N 121.217 121.217 127.032 -5.815 RESID 19 (A): HA 3.825 3.825 4.224 -0.399 RESID 19 (A): C 179.360 179.360 178.373 0.987 RESID 19 (A): CA 53.439 53.439 53.278 0.161 RESID 19 (A): CB 17.655 17.655 18.045 -0.390 RESID 19 (A): H 8.181 8.181 8.530 -0.349 RESID 20 (G): N 110.511 110.511 113.694 -3.183 RESID 20 (G): CA 45.132 45.132 44.781 0.351 RESID 20 (G): H 8.970 8.970 9.293 -0.323 RESID 21 (Q): N 119.934 119.934 119.124 0.810 RESID 21 (Q): HA 4.502 4.502 4.488 0.014 RESID 21 (Q): C 173.665 173.665 174.838 -1.173 RESID 21 (Q): CA 55.680 55.680 55.276 0.404 RESID 21 (Q): CB 30.357 30.357 32.016 -1.659 RESID 21 (Q): H 8.179 8.179 7.970 0.209 RESID 22 (V): N 121.184 121.184 119.598 1.586 RESID 22 (V): HA 4.321 4.321 4.266 0.055 RESID 22 (V): C 175.231 175.231 174.431 0.800 RESID 22 (V): CA 61.564 61.564 62.603 -1.039 RESID 22 (V): CB 32.961 32.961 32.526 0.435 RESID 22 (V): H 8.505 8.505 8.197 0.308 RESID 23 (A): N 128.534 128.534 128.417 0.117 RESID 23 (A): HA 4.407 4.407 4.751 -0.344 RESID 23 (A): C 174.523 174.523 175.153 -0.630 RESID 23 (A): CA 50.295 50.295 50.570 -0.275 RESID 23 (A): CB 20.451 20.451 22.259 -1.808 RESID 23 (A): H 8.429 8.429 8.775 -0.346 RESID 24 (V): N 120.915 120.915 124.415 -3.500 RESID 24 (V): HA 4.630 4.630 4.658 -0.028 RESID 24 (V): C 176.193 176.193 174.862 1.331 RESID 24 (V): CA 61.229 61.229 61.459 -0.230 RESID 24 (V): CB 31.649 31.649 33.111 -1.462 RESID 24 (V): H 7.749 7.749 8.436 -0.687 RESID 25 (V): N 117.581 117.581 121.004 -3.423 RESID 25 (V): HA 5.753 5.753 4.899 0.854 RESID 25 (V): C 175.625 175.625 173.504 2.121 RESID 25 (V): CA 58.022 58.022 59.279 -1.257 RESID 25 (V): CB 35.799 35.799 35.720 0.079 RESID 25 (V): H 9.470 9.470 8.859 0.611 RESID 26 (H): N 119.004 119.004 121.529 -2.525 RESID 26 (H): HA 5.708 5.708 5.008 0.700 RESID 26 (H): C 176.486 176.486 174.703 1.783 RESID 26 (H): CA 54.616 54.616 54.715 -0.099 RESID 26 (H): CB 35.532 35.532 32.053 3.479 RESID 26 (H): H 8.478 8.478 8.699 -0.221 RESID 27 (Y): N 117.362 117.362 122.922 -5.560 RESID 27 (Y): HA 6.388 6.388 5.648 0.740 RESID 27 (Y): C 173.969 173.969 174.563 -0.594 RESID 27 (Y): CA 56.104 56.104 55.383 0.721 RESID 27 (Y): CB 44.070 44.070 40.579 3.491 RESID 27 (Y): H 9.754 9.754 7.927 1.827 RESID 28 (T): N 116.185 116.185 119.510 -3.325 RESID 28 (T): HA 4.556 4.556 4.642 -0.086 RESID 28 (T): C 173.615 173.615 173.959 -0.344 RESID 28 (T): CA 63.145 63.145 61.638 1.508 RESID 28 (T): CB 72.780 72.780 72.200 0.580 RESID 28 (T): H 8.456 8.456 8.696 -0.240 RESID 29 (G): N 117.568 117.568 112.424 5.144 RESID 29 (G): C 171.481 171.481 173.218 -1.737 RESID 29 (G): CA 45.730 45.730 45.256 0.474 RESID 29 (G): H 9.447 9.447 8.554 0.893 RESID 30 (T): N 117.374 117.374 115.896 1.478 RESID 30 (T): HA 5.376 5.376 4.895 0.481 RESID 30 (T): C 175.178 175.178 173.073 2.105 RESID 30 (T): CA 59.426 59.426 61.219 -1.793 RESID 30 (T): CB 72.212 72.212 71.868 0.344 RESID 30 (T): H 9.227 9.227 7.566 1.661 RESID 31 (L): N 120.688 120.688 122.164 -1.476 RESID 31 (L): HA 4.649 4.649 4.446 0.203 RESID 31 (L): C 179.920 179.920 178.042 1.878 RESID 31 (L): CA 53.810 53.810 52.700 1.111 RESID 31 (L): CB 42.899 42.899 44.105 -1.206 RESID 31 (L): H 8.514 8.514 8.763 -0.249 RESID 32 (A): N 124.750 124.750 123.886 0.864 RESID 32 (A): HA 4.070 4.070 4.092 -0.022 RESID 32 (A): C 178.198 178.198 177.817 0.381 RESID 32 (A): CA 55.131 55.131 54.436 0.695 RESID 32 (A): CB 18.443 18.443 18.954 -0.511 RESID 32 (A): H 9.561 9.561 9.076 0.485 RESID 33 (D): N 114.354 114.354 116.761 -2.407 RESID 33 (D): HA 4.406 4.406 4.584 -0.178 RESID 33 (D): C 177.251 177.251 177.151 0.100 RESID 33 (D): CA 53.385 53.385 54.276 -0.891 RESID 33 (D): CB 40.030 40.030 40.587 -0.557 RESID 33 (D): H 7.722 7.722 7.880 -0.158 RESID 34 (G): N 108.394 108.394 108.658 -0.264 RESID 34 (G): C 174.171 174.171 174.080 0.091 RESID 34 (G): CA 44.757 44.757 44.695 0.062 RESID 34 (G): H 8.201 8.201 7.812 0.389 RESID 35 (K): N 122.230 122.230 121.975 0.255 RESID 35 (K): HA 4.052 4.052 4.248 -0.196 RESID 35 (K): C 176.470 176.470 176.605 -0.135 RESID 35 (K): CA 57.317 57.317 56.168 1.149 RESID 35 (K): CB 32.867 32.867 32.943 -0.076 RESID 35 (K): H 7.893 7.893 8.012 -0.119 RESID 36 (V): N 126.791 126.791 124.777 2.014 RESID 36 (V): HA 4.348 4.348 4.067 0.281 RESID 36 (V): C 177.051 177.051 175.495 1.556 RESID 36 (V): CA 62.220 62.220 63.073 -0.853 RESID 36 (V): CB 32.428 32.428 32.732 -0.304 RESID 36 (V): H 8.554 8.554 8.292 0.262 RESID 37 (F): N 123.931 123.931 124.618 -0.687 RESID 37 (F): HA 5.012 5.012 4.775 0.237 RESID 37 (F): C 174.494 174.494 174.983 -0.489 RESID 37 (F): CA 56.066 56.066 56.557 -0.491 RESID 37 (F): CB 40.607 40.607 42.203 -1.596 RESID 37 (F): H 8.161 8.161 8.409 -0.248 RESID 38 (D): N 118.725 118.725 121.694 -2.969 RESID 38 (D): HA 4.724 4.724 4.610 0.114 RESID 38 (D): C 174.312 174.312 175.783 -1.471 RESID 38 (D): CA 54.803 54.803 55.828 -1.025 RESID 38 (D): CB 44.024 44.024 41.408 2.616 RESID 38 (D): H 6.619 6.619 8.699 -2.080 RESID 39 (S): N 118.390 118.390 121.270 -2.880 RESID 39 (S): HA 4.612 4.612 4.974 -0.362 RESID 39 (S): C 174.710 174.710 174.718 -0.008 RESID 39 (S): CA 56.661 56.661 56.648 0.013 RESID 39 (S): CB 64.577 64.577 66.097 -1.520 RESID 39 (S): H 8.027 8.027 8.431 -0.404 RESID 40 (S): N 123.658 123.658 116.928 6.730 RESID 40 (S): HA 4.190 4.190 4.335 -0.145 RESID 40 (S): C 176.725 176.725 176.551 0.174 RESID 40 (S): CA 60.977 60.977 60.617 0.360 RESID 40 (S): CB 61.868 61.868 63.131 -1.263 RESID 40 (S): H 8.106 8.106 8.854 -0.748 RESID 41 (R): N 123.343 123.343 122.462 0.881 RESID 41 (R): HA 3.540 3.540 3.884 -0.344 RESID 41 (R): C 179.389 179.389 178.810 0.579 RESID 41 (R): CA 59.159 59.159 58.907 0.252 RESID 41 (R): CB 29.044 29.044 29.541 -0.497 RESID 41 (R): H 7.698 7.698 8.104 -0.406 RESID 42 (T): N 111.923 111.923 116.895 -4.972 RESID 42 (T): HA 3.912 3.912 4.046 -0.134 RESID 42 (T): C 175.726 175.726 175.762 -0.036 RESID 42 (T): CA 64.426 64.426 65.399 -0.973 RESID 42 (T): CB 68.193 68.193 68.536 -0.343 RESID 42 (T): H 7.216 7.216 7.736 -0.520 RESID 43 (R): N 118.233 118.233 119.494 -1.261 RESID 43 (R): HA 4.323 4.323 4.500 -0.177 RESID 43 (R): C 177.438 177.438 176.266 1.172 RESID 43 (R): CA 57.424 57.424 55.451 1.973 RESID 43 (R): CB 31.451 31.451 30.613 0.838 RESID 43 (R): H 7.059 7.059 7.562 -0.503 RESID 44 (G): N 106.057 106.057 108.648 -2.591 RESID 44 (G): C 173.575 173.575 174.201 -0.626 RESID 44 (G): CA 45.915 45.915 46.127 -0.212 RESID 44 (G): H 7.674 7.674 8.147 -0.473 RESID 45 (K): N 118.236 118.236 120.156 -1.920 RESID 45 (K): HA 4.926 4.926 4.729 0.197 RESID 45 (K): C 172.669 172.669 174.247 -1.578 RESID 45 (K): CA 53.059 53.059 53.036 0.023 RESID 45 (K): CB 34.860 34.860 35.132 -0.272 RESID 45 (K): H 7.296 7.296 7.553 -0.257 RESID 46 (P): HA 3.915 3.915 3.754 0.161 RESID 46 (P): C 174.215 174.215 176.098 -1.883 RESID 46 (P): CA 62.586 62.586 62.053 0.533 RESID 46 (P): CB 32.569 32.569 32.079 0.490 RESID 47 (F): N 123.712 123.712 123.024 0.688 RESID 47 (F): HA 4.851 4.851 4.680 0.171 RESID 47 (F): C 172.892 172.892 174.235 -1.343 RESID 47 (F): CA 56.991 56.991 57.381 -0.390 RESID 47 (F): CB 43.021 43.021 41.466 1.555 RESID 47 (F): H 9.201 9.201 8.628 0.573 RESID 48 (R): N 125.619 125.619 125.665 -0.046 RESID 48 (R): HA 5.456 5.456 5.436 0.020 RESID 48 (R): C 174.532 174.532 174.932 -0.400 RESID 48 (R): CA 53.663 53.663 54.403 -0.740 RESID 48 (R): CB 33.693 33.693 32.073 1.620 RESID 48 (R): H 7.440 7.440 8.170 -0.730 RESID 49 (F): N 117.234 117.234 118.615 -1.381 RESID 49 (F): HA 4.659 4.659 4.900 -0.241 RESID 49 (F): C 171.727 171.727 173.389 -1.662 RESID 49 (F): CA 55.946 55.946 56.420 -0.474 RESID 49 (F): CB 41.513 41.513 41.121 0.392 RESID 49 (F): H 8.304 8.304 8.634 -0.330 RESID 50 (T): N 119.365 119.365 118.363 1.002 RESID 50 (T): HA 4.334 4.334 4.702 -0.368 RESID 50 (T): C 174.289 174.289 175.079 -0.790 RESID 50 (T): CA 62.216 62.216 62.517 -0.301 RESID 50 (T): CB 67.757 67.757 68.954 -1.197 RESID 50 (T): H 8.734 8.734 8.624 0.110 RESID 51 (V): N 130.756 130.756 128.652 2.104 RESID 51 (V): HA 3.708 3.708 3.929 -0.221 RESID 51 (V): C 177.542 177.542 176.083 1.459 RESID 51 (V): CA 64.419 64.419 64.691 -0.272 RESID 51 (V): CB 31.663 31.663 30.460 1.203 RESID 51 (V): H 8.907 8.907 8.585 0.322 RESID 52 (G): N 116.129 116.129 114.693 1.436 RESID 52 (G): C 175.147 175.147 174.660 0.487 RESID 52 (G): CA 46.250 46.250 44.519 1.731 RESID 52 (G): H 9.582 9.582 8.483 1.099 RESID 53 (R): N 117.920 117.920 121.501 -3.581 RESID 53 (R): HA 4.619 4.619 4.456 0.163 RESID 53 (R): C 176.286 176.286 177.534 -1.248 RESID 53 (R): CA 54.222 54.222 55.811 -1.589 RESID 53 (R): CB 31.656 31.656 30.920 0.736 RESID 53 (R): H 7.971 7.971 8.091 -0.120 RESID 54 (G): N 112.121 112.121 108.128 3.993 RESID 54 (G): C 175.719 175.719 174.549 1.170 RESID 54 (G): CA 46.711 46.711 45.025 1.686 RESID 54 (G): H 8.908 8.908 8.730 0.178 RESID 55 (E): N 119.450 119.450 118.988 0.462 RESID 55 (E): HA 4.110 4.110 4.388 -0.278 RESID 55 (E): C 175.466 175.466 176.467 -1.001 RESID 55 (E): CA 57.513 57.513 56.961 0.552 RESID 55 (E): CB 30.838 30.838 30.220 0.618 RESID 55 (E): H 9.254 9.254 8.580 0.674 RESID 56 (V): N 108.923 108.923 116.684 -7.761 RESID 56 (V): HA 4.179 4.179 4.287 -0.108 RESID 56 (V): C 175.156 175.156 175.151 0.005 RESID 56 (V): CA 57.578 57.578 60.154 -2.576 RESID 56 (V): CB 35.813 35.813 32.866 2.947 RESID 56 (V): H 6.826 6.826 7.495 -0.669 RESID 57 (I): N 111.592 111.592 113.702 -2.110 RESID 57 (I): HA 3.800 3.800 4.316 -0.516 RESID 57 (I): C 177.148 177.148 176.854 0.294 RESID 57 (I): CA 61.852 61.852 59.799 2.053 RESID 57 (I): CB 38.236 38.236 39.283 -1.047 RESID 57 (I): H 7.224 7.224 7.782 -0.558 RESID 58 (R): N 124.810 124.810 122.643 2.167 RESID 58 (R): HA 4.074 4.074 3.849 0.225 RESID 58 (R): C 178.934 178.934 178.620 0.314 RESID 58 (R): CA 59.827 59.827 59.659 0.168 RESID 58 (R): CB 30.907 30.907 29.672 1.235 RESID 58 (R): H 8.722 8.722 8.624 0.098 RESID 59 (G): N 101.886 101.886 107.261 -5.375 RESID 59 (G): C 175.368 175.368 176.082 -0.714 RESID 59 (G): CA 47.926 47.926 47.267 0.659 RESID 59 (G): H 9.330 9.330 8.397 0.933 RESID 60 (W): N 119.582 119.582 121.407 -1.825 RESID 60 (W): HA 4.329 4.329 4.370 -0.041 RESID 60 (W): C 177.247 177.247 178.537 -1.290 RESID 60 (W): CA 59.463 59.463 59.641 -0.178 RESID 60 (W): CB 29.228 29.228 28.531 0.697 RESID 60 (W): H 7.419 7.419 7.923 -0.504 RESID 61 (D): N 121.099 121.099 119.213 1.886 RESID 61 (D): HA 4.727 4.727 4.504 0.223 RESID 61 (D): C 178.796 178.796 179.213 -0.417 RESID 61 (D): CA 58.373 58.373 57.826 0.547 RESID 61 (D): CB 41.372 41.372 40.525 0.847 RESID 61 (D): H 7.361 7.361 8.237 -0.876 RESID 62 (E): N 113.092 113.092 119.134 -6.042 RESID 62 (E): HA 4.181 4.181 4.148 0.033 RESID 62 (E): C 179.414 179.414 179.213 0.201 RESID 62 (E): CA 58.466 58.466 59.089 -0.623 RESID 62 (E): CB 30.332 30.332 29.802 0.530 RESID 62 (E): H 8.347 8.347 8.140 0.207 RESID 63 (G): N 108.077 108.077 108.694 -0.617 RESID 63 (G): C 175.101 175.101 176.988 -1.887 RESID 63 (G): CA 47.121 47.121 47.175 -0.054 RESID 63 (G): H 7.896 7.896 8.876 -0.980 RESID 64 (V): N 120.637 120.637 122.891 -2.254 RESID 64 (V): HA 3.760 3.760 3.820 -0.060 RESID 64 (V): C 177.196 177.196 178.328 -1.132 RESID 64 (V): CA 65.704 65.704 64.933 0.771 RESID 64 (V): CB 31.000 31.000 31.202 -0.202 RESID 64 (V): H 8.816 8.816 8.416 0.400 RESID 65 (A): N 116.848 116.848 122.569 -5.721 RESID 65 (A): HA 4.177 4.177 4.175 0.002 RESID 65 (A): C 177.710 177.710 178.660 -0.950 RESID 65 (A): CA 54.165 54.165 54.537 -0.372 RESID 65 (A): CB 18.466 18.466 18.890 -0.424 RESID 65 (A): H 6.552 6.552 7.669 -1.117 RESID 66 (Q): N 112.649 112.649 115.516 -2.867 RESID 66 (Q): HA 4.334 4.334 4.439 -0.105 RESID 66 (Q): C 175.697 175.697 175.690 0.007 RESID 66 (Q): CA 55.488 55.488 55.401 0.087 RESID 66 (Q): CB 30.108 30.108 29.039 1.069 RESID 66 (Q): H 7.134 7.134 7.736 -0.602 RESID 67 (M): N 122.493 122.493 119.451 3.042 RESID 67 (M): HA 4.816 4.816 4.737 0.079 RESID 67 (M): C 171.954 171.954 174.857 -2.903 RESID 67 (M): CA 55.001 55.001 54.801 0.200 RESID 67 (M): CB 35.886 35.886 35.344 0.542 RESID 67 (M): H 7.851 7.851 7.623 0.228 RESID 68 (S): N 107.708 107.708 115.176 -7.468 RESID 68 (S): HA 4.885 4.885 4.524 0.361 RESID 68 (S): C 176.173 176.173 174.312 1.861 RESID 68 (S): CA 54.627 54.627 56.179 -1.552 RESID 68 (S): CB 65.918 65.918 64.892 1.026 RESID 68 (S): H 8.108 8.108 8.212 -0.104 RESID 69 (V): N 120.074 120.074 122.933 -2.859 RESID 69 (V): HA 3.067 3.067 3.578 -0.511 RESID 69 (V): C 176.552 176.552 176.876 -0.324 RESID 69 (V): CA 67.002 67.002 64.687 2.315 RESID 69 (V): CB 31.681 31.681 30.513 1.168 RESID 69 (V): H 7.515 7.515 8.194 -0.679 RESID 70 (G): N 116.701 116.701 113.862 2.839 RESID 70 (G): C 173.809 173.809 173.372 0.437 RESID 70 (G): CA 44.335 44.335 45.180 -0.845 RESID 70 (G): H 8.870 8.870 8.377 0.493 RESID 71 (Q): N 123.501 123.501 119.637 3.864 RESID 71 (Q): HA 4.121 4.121 4.861 -0.740 RESID 71 (Q): C 174.178 174.178 173.891 0.287 RESID 71 (Q): CA 55.600 55.600 54.469 1.131 RESID 71 (Q): CB 30.488 30.488 32.565 -2.077 RESID 71 (Q): H 8.669 8.669 7.985 0.684 RESID 72 (R): N 124.017 124.017 123.202 0.815 RESID 72 (R): HA 5.578 5.578 5.256 0.322 RESID 72 (R): C 175.528 175.528 173.972 1.556 RESID 72 (R): CA 53.827 53.827 54.600 -0.773 RESID 72 (R): CB 33.646 33.646 34.136 -0.490 RESID 72 (R): H 8.636 8.636 8.768 -0.132 RESID 73 (A): N 130.252 130.252 127.487 2.765 RESID 73 (A): HA 5.175 5.175 5.042 0.133 RESID 73 (A): C 174.432 174.432 174.744 -0.312 RESID 73 (A): CA 50.938 50.938 51.288 -0.350 RESID 73 (A): CB 23.525 23.525 23.315 0.210 RESID 73 (A): H 9.802 9.802 9.278 0.524 RESID 74 (K): N 119.717 119.717 119.715 0.002 RESID 74 (K): HA 5.356 5.356 4.545 0.811 RESID 74 (K): C 175.189 175.189 174.946 0.243 RESID 74 (K): CA 54.725 54.725 55.636 -0.911 RESID 74 (K): CB 33.942 33.942 34.005 -0.063 RESID 74 (K): H 9.201 9.201 8.242 0.959 RESID 75 (L): N 125.450 125.450 129.650 -4.200 RESID 75 (L): HA 5.272 5.272 4.924 0.348 RESID 75 (L): C 176.418 176.418 174.955 1.463 RESID 75 (L): CA 53.268 53.268 53.884 -0.616 RESID 75 (L): CB 43.546 43.546 43.154 0.392 RESID 75 (L): H 9.574 9.574 8.671 0.903 RESID 76 (V): N 126.441 126.441 128.754 -2.313 RESID 76 (V): HA 4.704 4.704 5.036 -0.332 RESID 76 (V): C 177.045 177.045 174.665 2.380 RESID 76 (V): CA 62.353 62.353 59.710 2.643 RESID 76 (V): CB 32.334 32.334 32.585 -0.251 RESID 76 (V): H 9.124 9.124 8.983 0.141 RESID 77 (C): N 126.617 126.617 127.182 -0.565 RESID 77 (C): HA 4.996 4.996 5.532 -0.536 RESID 77 (C): C 173.221 173.221 173.697 -0.476 RESID 77 (C): CA 57.753 57.753 54.498 3.255 RESID 77 (C): CB 29.787 29.787 31.162 -1.375 RESID 77 (C): H 9.649 9.649 8.918 0.731 RESID 78 (S): N 120.981 120.981 116.760 4.221 RESID 78 (S): HA 4.658 4.658 4.821 -0.163 RESID 78 (S): C 172.804 172.804 174.310 -1.506 RESID 78 (S): CA 58.055 58.055 56.383 1.672 RESID 78 (S): CB 62.088 62.088 62.473 -0.385 RESID 78 (S): H 8.649 8.649 8.507 0.142 RESID 79 (P): HA 4.387 4.387 4.324 0.063 RESID 79 (P): C 179.963 179.963 177.800 2.163 RESID 79 (P): CA 66.459 66.459 65.038 1.421 RESID 79 (P): CB 31.261 31.261 31.694 -0.433 RESID 80 (D): N 115.842 115.842 118.290 -2.448 RESID 80 (D): HA 4.361 4.361 4.454 -0.093 RESID 80 (D): C 176.421 176.421 176.549 -0.128 RESID 80 (D): CA 56.142 56.142 56.725 -0.583 RESID 80 (D): CB 39.358 39.358 40.298 -0.940 RESID 80 (D): H 8.806 8.806 8.593 0.213 RESID 81 (Y): N 122.100 122.100 117.435 4.665 RESID 81 (Y): HA 4.338 4.338 4.533 -0.195 RESID 81 (Y): C 173.349 173.349 173.419 -0.070 RESID 81 (Y): CA 57.877 57.877 56.633 1.244 RESID 81 (Y): CB 38.114 38.114 39.019 -0.905 RESID 81 (Y): H 8.176 8.176 7.468 0.708 RESID 82 (A): N 125.509 125.509 120.608 4.901 RESID 82 (A): HA 4.376 4.376 4.388 -0.012 RESID 82 (A): C 175.937 175.937 175.264 0.673 RESID 82 (A): CA 52.187 52.187 50.994 1.193 RESID 82 (A): CB 18.889 18.889 20.395 -1.506 RESID 82 (A): H 7.762 7.762 7.485 0.277 RESID 83 (Y): N 122.420 122.420 116.768 5.652 RESID 83 (Y): HA 4.533 4.533 4.562 -0.029 RESID 83 (Y): C 176.565 176.565 176.214 0.351 RESID 83 (Y): CA 59.098 59.098 55.609 3.489 RESID 83 (Y): CB 38.043 38.043 36.678 1.365 RESID 83 (Y): H 9.456 9.456 7.741 1.715 RESID 84 (G): N 108.224 108.224 109.193 -0.969 RESID 84 (G): C 175.473 175.473 175.602 -0.129 RESID 84 (G): CA 46.650 46.650 46.316 0.334 RESID 84 (G): H 8.547 8.547 8.230 0.317 RESID 85 (S): HA 4.160 4.160 4.157 0.003 RESID 85 (S): C 176.922 176.922 176.611 0.311 RESID 85 (S): CA 60.148 60.148 62.322 -2.175 RESID 85 (S): CB 62.896 62.896 62.873 0.023 RESID 86 (R): N 120.244 120.244 121.861 -1.617 RESID 86 (R): HA 4.182 4.182 4.169 0.013 RESID 86 (R): C 179.197 179.197 177.618 1.579 RESID 86 (R): CA 57.775 57.775 57.365 0.410 RESID 86 (R): CB 31.076 31.076 30.477 0.599 RESID 86 (R): H 8.271 8.271 8.309 -0.038 RESID 87 (G): N 103.692 103.692 106.817 -3.125 RESID 87 (G): C 171.392 171.392 173.578 -2.186 RESID 87 (G): CA 44.843 44.843 45.307 -0.464 RESID 87 (G): H 7.310 7.310 7.674 -0.364 RESID 88 (H): N 121.475 121.475 118.042 3.433 RESID 88 (H): HA 5.031 5.031 4.891 0.140 RESID 88 (H): C 172.580 172.580 173.100 -0.520 RESID 88 (H): CA 52.993 52.993 54.480 -1.487 RESID 88 (H): CB 32.780 32.780 33.120 -0.340 RESID 88 (H): H 8.710 8.710 8.147 0.563 RESID 89 (P): HA 4.089 4.089 4.428 -0.339 RESID 89 (P): CA 65.056 65.056 64.065 0.991 RESID 89 (P): CB 31.815 31.815 31.144 0.671 RESID 90 (G): C 174.040 174.040 174.189 -0.149 RESID 90 (G): CA 45.182 45.182 45.675 -0.493 RESID 91 (V): N 119.243 119.243 118.285 0.958 RESID 91 (V): HA 4.118 4.118 4.697 -0.579 RESID 91 (V): C 174.478 174.478 175.236 -0.758 RESID 91 (V): CA 64.294 64.294 62.622 1.672 RESID 91 (V): CB 35.916 35.916 34.297 1.619 RESID 91 (V): H 8.206 8.206 7.809 0.397 RESID 92 (I): N 119.119 119.119 119.660 -0.541 RESID 92 (I): HA 4.466 4.466 4.518 -0.052 RESID 92 (I): C 174.440 174.440 173.915 0.525 RESID 92 (I): CA 56.215 56.215 58.225 -2.010 RESID 92 (I): CB 40.820 40.820 41.357 -0.537 RESID 92 (I): H 8.366 8.366 8.061 0.305 RESID 93 (P): HA 4.676 4.676 4.752 -0.076 RESID 93 (P): CA 62.002 62.002 61.153 0.849 RESID 93 (P): CB 31.192 31.192 31.300 -0.108 RESID 94 (P): HA 3.691 3.691 4.271 -0.580 RESID 94 (P): C 176.019 176.019 175.991 0.028 RESID 94 (P): CA 63.639 63.639 63.008 0.631 RESID 94 (P): CB 33.189 33.189 31.350 1.839 RESID 95 (N): N 116.901 116.901 117.860 -0.959 RESID 95 (N): HA 3.885 3.885 4.249 -0.364 RESID 95 (N): C 173.385 173.385 173.555 -0.170 RESID 95 (N): CA 54.406 54.406 54.415 -0.009 RESID 95 (N): CB 37.300 37.300 36.321 0.979 RESID 95 (N): H 8.160 8.160 8.587 -0.427 RESID 96 (A): N 121.349 121.349 122.243 -0.894 RESID 96 (A): HA 4.340 4.340 4.615 -0.275 RESID 96 (A): C 177.043 177.043 176.501 0.542 RESID 96 (A): CA 52.634 52.634 50.719 1.915 RESID 96 (A): CB 20.669 20.669 22.184 -1.516 RESID 96 (A): H 7.767 7.767 7.495 0.272 RESID 97 (T): N 121.606 121.606 116.978 4.628 RESID 97 (T): HA 4.594 4.594 4.125 0.469 RESID 97 (T): C 175.012 175.012 174.378 0.634 RESID 97 (T): CA 63.269 63.269 64.096 -0.827 RESID 97 (T): CB 69.280 69.280 69.001 0.279 RESID 97 (T): H 8.451 8.451 8.371 0.080 RESID 98 (L): N 128.165 128.165 124.656 3.509 RESID 98 (L): HA 4.839 4.839 4.503 0.336 RESID 98 (L): C 175.060 175.060 174.893 0.167 RESID 98 (L): CA 53.303 53.303 53.901 -0.598 RESID 98 (L): CB 45.999 45.999 45.820 0.179 RESID 98 (L): H 8.568 8.568 8.623 -0.055 RESID 99 (T): N 117.629 117.629 117.314 0.315 RESID 99 (T): HA 5.217 5.217 5.012 0.205 RESID 99 (T): C 173.189 173.189 173.496 -0.307 RESID 99 (T): CA 61.960 61.960 61.442 0.518 RESID 99 (T): CB 69.970 69.970 69.508 0.462 RESID 99 (T): H 8.275 8.275 8.064 0.211 RESID 100 (F): N 123.058 123.058 126.283 -3.225 RESID 100 (F): HA 5.602 5.602 5.101 0.501 RESID 100 (F): C 173.902 173.902 176.026 -2.124 RESID 100 (F): CA 55.638 55.638 56.783 -1.145 RESID 100 (F): CB 42.687 42.687 40.989 1.698 RESID 100 (F): H 9.451 9.451 9.183 0.268 RESID 101 (D): N 125.593 125.593 124.881 0.712 RESID 101 (D): HA 5.063 5.063 4.936 0.127 RESID 101 (D): C 176.641 176.641 175.796 0.845 RESID 101 (D): CA 53.325 53.325 54.503 -1.178 RESID 101 (D): CB 41.970 41.970 41.205 0.765 RESID 101 (D): H 8.813 8.813 9.002 -0.189 RESID 102 (V): N 127.441 127.441 125.701 1.740 RESID 102 (V): HA 5.001 5.001 4.870 0.131 RESID 102 (V): C 172.994 172.994 174.385 -1.391 RESID 102 (V): CA 61.143 61.143 60.952 0.191 RESID 102 (V): CB 35.199 35.199 34.532 0.667 RESID 102 (V): H 9.562 9.562 8.704 0.858 RESID 103 (E): N 127.690 127.690 126.819 0.871 RESID 103 (E): HA 5.294 5.294 5.151 0.143 RESID 103 (E): C 175.255 175.255 175.048 0.207 RESID 103 (E): CA 53.860 53.860 54.522 -0.662 RESID 103 (E): CB 33.796 33.796 33.783 0.013 RESID 103 (E): H 9.073 9.073 8.686 0.387 RESID 104 (L): N 127.496 127.496 128.460 -0.964 RESID 104 (L): HA 4.649 4.649 4.196 0.453 RESID 104 (L): C 174.583 174.583 175.680 -1.097 RESID 104 (L): CA 54.245 54.245 55.842 -1.597 RESID 104 (L): CB 41.304 41.304 41.859 -0.555 RESID 104 (L): H 8.392 8.392 8.945 -0.553 RESID 105 (L): N 129.426 129.426 128.386 1.040 RESID 105 (L): HA 4.190 4.190 4.622 -0.432 RESID 105 (L): C 177.789 177.789 176.581 1.208 RESID 105 (L): CA 57.198 57.198 55.365 1.833 RESID 105 (L): CB 42.676 42.676 43.536 -0.860 RESID 105 (L): H 9.122 9.122 8.966 0.156 RESID 106 (R): N 111.747 111.747 113.400 -1.653 RESID 106 (R): HA 4.344 4.344 4.454 -0.110 RESID 106 (R): C 172.331 172.331 172.983 -0.652 RESID 106 (R): CA 55.556 55.556 55.408 0.147 RESID 106 (R): CB 33.157 33.157 32.045 1.112 RESID 106 (R): H 7.540 7.540 7.960 -0.420 RESID 107 (V): N 119.614 119.614 120.523 -0.909 RESID 107 (V): HA 4.839 4.839 4.369 0.470 RESID 107 (V): C 175.030 175.030 174.203 0.827 RESID 107 (V): CA 60.719 60.719 59.807 0.912 RESID 107 (V): CB 34.091 34.091 34.711 -0.620 RESID 107 (V): H 8.075 8.075 8.442 -0.367 N HA C CA CB H RESID 3 (V): -0.724 0.263 -0.231 -1.806 -0.104 0.205 RESID 4 (Q): -1.288 -0.244 0.701 0.307 -1.585 -0.576 RESID 5 (V): 1.249 -0.540 0.763 2.277 -1.136 0.121 RESID 6 (V): -0.176 -0.104 0.369 0.300 1.165 0.489 RESID 7 (T): 1.185 -0.150 -0.403 1.710 -0.418 0.245 RESID 8 (L): 1.487 -0.142 0.344 0.575 -0.525 0.461 RESID 9 (A): 1.236 -0.184 -0.498 1.033 1.022 0.279 RESID 10 (A): -0.640 -0.040 1.784 0.119 0.210 -0.035 RESID 11 (G): -0.426 ----- -1.085 -1.265 ----- 0.560 RESID 12 (D): -3.009 -0.397 0.374 -0.179 -1.629 -0.040 RESID 13 (E): -0.207 -0.347 -0.758 0.275 0.132 0.579 RESID 14 (A): -1.494 0.036 0.291 0.841 1.750 0.274 RESID 15 (T): 4.797 -0.352 -0.878 -0.796 -1.686 2.333 RESID 16 (Y): -2.363 0.252 -2.039 -0.953 -0.628 -0.307 RESID 17 (P): ----- -0.064 -0.582 -0.049 -0.936 ----- RESID 18 (K): -0.217 0.109 -1.123 -2.047 0.014 0.035 RESID 19 (A): -5.815 -0.399 0.987 0.161 -0.390 -0.349 RESID 20 (G): -3.183 ----- ----- 0.351 ----- -0.323 RESID 21 (Q): 0.810 0.014 -1.173 0.404 -1.659 0.209 RESID 22 (V): 1.586 0.055 0.800 -1.039 0.435 0.308 RESID 23 (A): 0.117 -0.344 -0.630 -0.275 -1.808 -0.346 RESID 24 (V): -3.500 -0.028 1.331 -0.230 -1.462 -0.687 RESID 25 (V): -3.423 0.854 2.121 -1.257 0.079 0.611 RESID 26 (H): -2.525 0.700 1.783 -0.099 3.479 -0.221 RESID 27 (Y): -5.560 0.740 -0.594 0.721 3.491 1.827 RESID 28 (T): -3.325 -0.086 -0.344 1.508 0.580 -0.240 RESID 29 (G): 5.144 ----- -1.737 0.474 ----- 0.893 RESID 30 (T): 1.478 0.481 2.105 -1.793 0.344 1.661 RESID 31 (L): -1.476 0.203 1.878 1.111 -1.206 -0.249 RESID 32 (A): 0.864 -0.022 0.381 0.695 -0.511 0.485 RESID 33 (D): -2.407 -0.178 0.100 -0.891 -0.557 -0.158 RESID 34 (G): -0.264 ----- 0.091 0.062 ----- 0.389 RESID 35 (K): 0.255 -0.196 -0.135 1.149 -0.076 -0.119 RESID 36 (V): 2.014 0.281 1.556 -0.853 -0.304 0.262 RESID 37 (F): -0.687 0.237 -0.489 -0.491 -1.596 -0.248 RESID 38 (D): -2.969 0.114 -1.471 -1.025 2.616 -2.080 RESID 39 (S): -2.880 -0.362 -0.008 0.013 -1.520 -0.404 RESID 40 (S): 6.730 -0.145 0.174 0.360 -1.263 -0.748 RESID 41 (R): 0.881 -0.344 0.579 0.252 -0.497 -0.406 RESID 42 (T): -4.972 -0.134 -0.036 -0.973 -0.343 -0.520 RESID 43 (R): -1.261 -0.177 1.172 1.973 0.838 -0.503 RESID 44 (G): -2.591 ----- -0.626 -0.212 ----- -0.473 RESID 45 (K): -1.920 0.197 -1.578 0.023 -0.272 -0.257 RESID 46 (P): ----- 0.161 -1.883 0.533 0.490 ----- RESID 47 (F): 0.688 0.171 -1.343 -0.390 1.555 0.573 RESID 48 (R): -0.046 0.020 -0.400 -0.740 1.620 -0.730 RESID 49 (F): -1.381 -0.241 -1.662 -0.474 0.392 -0.330 RESID 50 (T): 1.002 -0.368 -0.790 -0.301 -1.197 0.110 RESID 51 (V): 2.104 -0.221 1.459 -0.272 1.203 0.322 RESID 52 (G): 1.436 ----- 0.487 1.731 ----- 1.099 RESID 53 (R): -3.581 0.163 -1.248 -1.589 0.736 -0.120 RESID 54 (G): 3.993 ----- 1.170 1.686 ----- 0.178 RESID 55 (E): 0.462 -0.278 -1.001 0.552 0.618 0.674 RESID 56 (V): -7.761 -0.108 0.005 -2.576 2.947 -0.669 RESID 57 (I): -2.110 -0.516 0.294 2.053 -1.047 -0.558 RESID 58 (R): 2.167 0.225 0.314 0.168 1.235 0.098 RESID 59 (G): -5.375 ----- -0.714 0.659 ----- 0.933 RESID 60 (W): -1.825 -0.041 -1.290 -0.178 0.697 -0.504 RESID 61 (D): 1.886 0.223 -0.417 0.547 0.847 -0.876 RESID 62 (E): -6.042 0.033 0.201 -0.623 0.530 0.207 RESID 63 (G): -0.617 ----- -1.887 -0.054 ----- -0.980 RESID 64 (V): -2.254 -0.060 -1.132 0.771 -0.202 0.400 RESID 65 (A): -5.721 0.002 -0.950 -0.372 -0.424 -1.117 RESID 66 (Q): -2.867 -0.105 0.007 0.087 1.069 -0.602 RESID 67 (M): 3.042 0.079 -2.903 0.200 0.542 0.228 RESID 68 (S): -7.468 0.361 1.861 -1.552 1.026 -0.104 RESID 69 (V): -2.859 -0.511 -0.324 2.315 1.168 -0.679 RESID 70 (G): 2.839 ----- 0.437 -0.845 ----- 0.493 RESID 71 (Q): 3.864 -0.740 0.287 1.131 -2.077 0.684 RESID 72 (R): 0.815 0.322 1.556 -0.773 -0.490 -0.132 RESID 73 (A): 2.765 0.133 -0.312 -0.350 0.210 0.524 RESID 74 (K): 0.002 0.811 0.243 -0.911 -0.063 0.959 RESID 75 (L): -4.200 0.348 1.463 -0.616 0.392 0.903 RESID 76 (V): -2.313 -0.332 2.380 2.643 -0.251 0.141 RESID 77 (C): -0.565 -0.536 -0.476 3.255 -1.375 0.731 RESID 78 (S): 4.221 -0.163 -1.506 1.672 -0.385 0.142 RESID 79 (P): ----- 0.063 2.163 1.421 -0.433 ----- RESID 80 (D): -2.448 -0.093 -0.128 -0.583 -0.940 0.213 RESID 81 (Y): 4.665 -0.195 -0.070 1.244 -0.905 0.708 RESID 82 (A): 4.901 -0.012 0.673 1.193 -1.506 0.277 RESID 83 (Y): 5.652 -0.029 0.351 3.489 1.365 1.715 RESID 84 (G): -0.969 ----- -0.129 0.334 ----- 0.317 RESID 85 (S): ----- 0.003 0.311 -2.175 0.023 ----- RESID 86 (R): -1.617 0.013 1.579 0.410 0.599 -0.038 RESID 87 (G): -3.125 ----- -2.186 -0.464 ----- -0.364 RESID 88 (H): 3.433 0.140 -0.520 -1.487 -0.340 0.563 RESID 89 (P): ----- -0.339 ----- 0.991 0.671 ----- RESID 90 (G): ----- ----- -0.149 -0.493 ----- ----- RESID 91 (V): 0.958 -0.579 -0.758 1.672 1.619 0.397 RESID 92 (I): -0.541 -0.052 0.525 -2.010 -0.537 0.305 RESID 93 (P): ----- -0.076 ----- 0.849 -0.108 ----- RESID 94 (P): ----- -0.580 0.028 0.631 1.839 ----- RESID 95 (N): -0.959 -0.364 -0.170 -0.009 0.979 -0.427 RESID 96 (A): -0.894 -0.275 0.542 1.915 -1.516 0.272 RESID 97 (T): 4.628 0.469 0.634 -0.827 0.279 0.080 RESID 98 (L): 3.509 0.336 0.167 -0.598 0.179 -0.055 RESID 99 (T): 0.315 0.205 -0.307 0.518 0.462 0.211 RESID 100 (F): -3.225 0.501 -2.124 -1.145 1.698 0.268 RESID 101 (D): 0.712 0.127 0.845 -1.178 0.765 -0.189 RESID 102 (V): 1.740 0.131 -1.391 0.191 0.667 0.858 RESID 103 (E): 0.871 0.143 0.207 -0.662 0.013 0.387 RESID 104 (L): -0.964 0.453 -1.097 -1.597 -0.555 -0.553 RESID 105 (L): 1.040 -0.432 1.208 1.833 -0.860 0.156 RESID 106 (R): -1.653 -0.110 -0.652 0.147 1.112 -0.420 RESID 107 (V): -0.909 0.470 0.827 0.912 -0.620 -0.367 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 97 Average Difference: 0.413 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 120 Average Difference: 0.015 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 103 Average Difference: 0.041 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 106 Average Difference: -0.120 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 92 Average Difference: -0.084 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 97 Average Difference: -0.095 +/- 0.643 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.088 0.441 RESID 2 (G): CA 45.354 45.354 45.131 0.223 RESID 3 (V): N 118.483 118.483 118.947 -0.464 RESID 3 (V): HA 4.960 4.960 4.716 0.244 RESID 3 (V): C 173.461 173.461 173.429 0.032 RESID 3 (V): CA 59.148 59.148 61.306 -2.158 RESID 3 (V): CB 34.592 34.592 34.311 0.281 RESID 3 (V): H 7.648 7.648 7.405 0.243 RESID 4 (Q): N 127.234 127.234 128.170 -0.936 RESID 4 (Q): HA 4.581 4.581 4.797 -0.216 RESID 4 (Q): C 174.306 174.306 174.131 0.175 RESID 4 (Q): CA 54.225 54.225 54.073 0.152 RESID 4 (Q): CB 31.167 31.167 32.722 -1.555 RESID 4 (Q): H 8.249 8.249 8.934 -0.685 RESID 5 (V): N 125.759 125.759 124.582 1.177 RESID 5 (V): HA 4.567 4.567 4.902 -0.335 RESID 5 (V): C 175.967 175.967 175.517 0.450 RESID 5 (V): CA 61.836 61.836 60.965 0.871 RESID 5 (V): CB 32.677 32.677 32.592 0.085 RESID 5 (V): H 8.686 8.686 8.555 0.131 RESID 6 (V): N 130.778 130.778 130.640 0.138 RESID 6 (V): HA 4.273 4.273 4.258 0.015 RESID 6 (V): C 176.002 176.002 175.869 0.133 RESID 6 (V): CA 61.318 61.318 60.032 1.286 RESID 6 (V): CB 33.570 33.570 30.444 3.126 RESID 6 (V): H 9.349 9.349 8.962 0.387 RESID 7 (T): N 125.637 125.637 124.595 1.042 RESID 7 (T): HA 3.890 3.890 4.079 -0.189 RESID 7 (T): C 173.670 173.670 174.362 -0.692 RESID 7 (T): CA 66.707 66.707 64.355 2.352 RESID 7 (T): CB 68.545 68.545 68.567 -0.022 RESID 7 (T): H 8.977 8.977 8.524 0.453 RESID 8 (L): N 128.943 128.943 127.111 1.832 RESID 8 (L): HA 4.442 4.442 4.553 -0.111 RESID 8 (L): C 176.805 176.805 176.750 0.055 RESID 8 (L): CA 55.675 55.675 55.394 0.281 RESID 8 (L): CB 42.962 42.962 43.103 -0.141 RESID 8 (L): H 9.259 9.259 8.681 0.578 RESID 9 (A): N 122.590 122.590 121.029 1.561 RESID 9 (A): HA 4.464 4.464 4.645 -0.181 RESID 9 (A): C 175.507 175.507 175.979 -0.472 RESID 9 (A): CA 52.146 52.146 51.145 1.001 RESID 9 (A): CB 21.689 21.689 20.795 0.894 RESID 9 (A): H 8.184 8.184 7.988 0.196 RESID 10 (A): N 125.304 125.304 126.002 -0.698 RESID 10 (A): HA 4.087 4.087 4.119 -0.032 RESID 10 (A): C 178.701 178.701 176.905 1.796 RESID 10 (A): CA 53.174 53.174 53.017 0.156 RESID 10 (A): CB 19.651 19.651 19.441 0.210 RESID 10 (A): H 8.477 8.477 8.525 -0.048 RESID 11 (G): N 107.868 107.868 107.984 -0.116 RESID 11 (G): C 173.360 173.360 174.515 -1.155 RESID 11 (G): CA 44.119 44.119 45.379 -1.260 RESID 11 (G): H 8.526 8.526 7.917 0.609 RESID 12 (D): N 118.081 118.081 120.960 -2.879 RESID 12 (D): HA 4.164 4.164 4.472 -0.308 RESID 12 (D): C 176.548 176.548 177.012 -0.464 RESID 12 (D): CA 54.410 54.410 54.638 -0.228 RESID 12 (D): CB 39.421 39.421 41.420 -1.999 RESID 12 (D): H 8.060 8.060 7.981 0.079 RESID 13 (E): N 114.503 114.503 114.715 -0.212 RESID 13 (E): HA 3.486 3.486 3.826 -0.340 RESID 13 (E): C 174.734 174.734 174.833 -0.099 RESID 13 (E): CA 57.388 57.388 57.431 -0.043 RESID 13 (E): CB 27.352 27.352 28.652 -1.300 RESID 13 (E): H 8.784 8.784 8.647 0.137 RESID 14 (A): N 118.545 118.545 118.984 -0.439 RESID 14 (A): HA 4.618 4.618 4.650 -0.032 RESID 14 (A): C 176.977 176.977 176.441 0.536 RESID 14 (A): CA 53.482 53.482 52.483 0.999 RESID 14 (A): CB 22.408 22.408 20.456 1.952 RESID 14 (A): H 8.340 8.340 8.053 0.287 RESID 15 (T): N 122.747 122.747 117.531 5.216 RESID 15 (T): HA 4.184 4.184 4.687 -0.503 RESID 15 (T): C 172.263 172.263 173.101 -0.838 RESID 15 (T): CA 61.843 61.843 62.508 -0.665 RESID 15 (T): CB 66.952 66.952 68.241 -1.289 RESID 15 (T): H 10.136 10.136 7.960 2.176 RESID 16 (Y): N 125.123 125.123 127.475 -2.352 RESID 16 (Y): HA 5.264 5.264 4.960 0.304 RESID 16 (Y): C 172.231 172.231 174.341 -2.110 RESID 16 (Y): CA 53.957 53.957 55.099 -1.141 RESID 16 (Y): CB 39.263 39.263 39.986 -0.723 RESID 16 (Y): H 8.079 8.079 8.411 -0.332 RESID 17 (P): HA 4.342 4.342 4.384 -0.042 RESID 17 (P): C 175.612 175.612 176.408 -0.796 RESID 17 (P): CA 62.666 62.666 62.835 -0.169 RESID 17 (P): CB 31.510 31.510 32.396 -0.886 RESID 18 (K): N 124.035 124.035 124.916 -0.881 RESID 18 (K): HA 4.395 4.395 4.301 0.094 RESID 18 (K): C 175.708 175.708 176.871 -1.163 RESID 18 (K): CA 53.655 53.655 55.444 -1.790 RESID 18 (K): CB 34.005 34.005 33.735 0.270 RESID 18 (K): H 8.493 8.493 8.456 0.038 RESID 19 (A): N 121.217 121.217 127.794 -6.577 RESID 19 (A): HA 3.825 3.825 4.213 -0.388 RESID 19 (A): C 179.360 179.360 178.301 1.059 RESID 19 (A): CA 53.439 53.439 53.182 0.257 RESID 19 (A): CB 17.655 17.655 18.322 -0.667 RESID 19 (A): H 8.181 8.181 8.525 -0.344 RESID 20 (G): N 110.511 110.511 113.336 -2.825 RESID 20 (G): CA 45.132 45.132 44.856 0.276 RESID 20 (G): H 8.970 8.970 9.279 -0.309 RESID 21 (Q): N 119.934 119.934 119.026 0.908 RESID 21 (Q): HA 4.502 4.502 4.633 -0.131 RESID 21 (Q): C 173.665 173.665 174.790 -1.125 RESID 21 (Q): CA 55.680 55.680 54.819 0.861 RESID 21 (Q): CB 30.357 30.357 32.698 -2.341 RESID 21 (Q): H 8.179 8.179 7.970 0.209 RESID 22 (V): N 121.184 121.184 118.725 2.459 RESID 22 (V): HA 4.321 4.321 4.419 -0.098 RESID 22 (V): C 175.231 175.231 174.600 0.631 RESID 22 (V): CA 61.564 61.564 61.935 -0.371 RESID 22 (V): CB 32.961 32.961 32.722 0.239 RESID 22 (V): H 8.505 8.505 8.257 0.248 RESID 23 (A): N 128.534 128.534 126.566 1.968 RESID 23 (A): HA 4.407 4.407 4.573 -0.166 RESID 23 (A): C 174.523 174.523 175.130 -0.607 RESID 23 (A): CA 50.295 50.295 51.139 -0.844 RESID 23 (A): CB 20.451 20.451 22.178 -1.727 RESID 23 (A): H 8.429 8.429 8.427 0.002 RESID 24 (V): N 120.915 120.915 124.426 -3.511 RESID 24 (V): HA 4.630 4.630 4.239 0.391 RESID 24 (V): C 176.193 176.193 175.071 1.122 RESID 24 (V): CA 61.229 61.229 61.495 -0.266 RESID 24 (V): CB 31.649 31.649 32.150 -0.501 RESID 24 (V): H 7.749 7.749 8.110 -0.361 RESID 25 (V): N 117.581 117.581 119.178 -1.597 RESID 25 (V): HA 5.753 5.753 5.067 0.686 RESID 25 (V): C 175.625 175.625 173.818 1.807 RESID 25 (V): CA 58.022 58.022 59.046 -1.024 RESID 25 (V): CB 35.799 35.799 36.020 -0.221 RESID 25 (V): H 9.470 9.470 8.940 0.530 RESID 26 (H): N 119.004 119.004 119.604 -0.600 RESID 26 (H): HA 5.708 5.708 5.125 0.583 RESID 26 (H): C 176.486 176.486 174.439 2.047 RESID 26 (H): CA 54.616 54.616 54.773 -0.157 RESID 26 (H): CB 35.532 35.532 33.524 2.008 RESID 26 (H): H 8.478 8.478 8.343 0.135 RESID 27 (Y): N 117.362 117.362 122.705 -5.343 RESID 27 (Y): HA 6.388 6.388 5.680 0.708 RESID 27 (Y): C 173.969 173.969 174.608 -0.639 RESID 27 (Y): CA 56.104 56.104 55.358 0.746 RESID 27 (Y): CB 44.070 44.070 40.414 3.656 RESID 27 (Y): H 9.754 9.754 7.963 1.790 RESID 28 (T): N 116.185 116.185 119.967 -3.782 RESID 28 (T): HA 4.556 4.556 4.726 -0.170 RESID 28 (T): C 173.615 173.615 173.915 -0.300 RESID 28 (T): CA 63.145 63.145 61.858 1.287 RESID 28 (T): CB 72.780 72.780 72.026 0.754 RESID 28 (T): H 8.456 8.456 8.617 -0.161 RESID 29 (G): N 117.568 117.568 113.423 4.145 RESID 29 (G): C 171.481 171.481 173.104 -1.623 RESID 29 (G): CA 45.730 45.730 45.531 0.199 RESID 29 (G): H 9.447 9.447 8.563 0.884 RESID 30 (T): N 117.374 117.374 116.073 1.301 RESID 30 (T): HA 5.376 5.376 4.843 0.533 RESID 30 (T): C 175.178 175.178 173.113 2.065 RESID 30 (T): CA 59.426 59.426 61.668 -2.242 RESID 30 (T): CB 72.212 72.212 71.843 0.369 RESID 30 (T): H 9.227 9.227 7.612 1.615 RESID 31 (L): N 120.688 120.688 122.243 -1.555 RESID 31 (L): HA 4.649 4.649 4.438 0.211 RESID 31 (L): C 179.920 179.920 178.195 1.725 RESID 31 (L): CA 53.810 53.810 52.520 1.290 RESID 31 (L): CB 42.899 42.899 43.606 -0.707 RESID 31 (L): H 8.514 8.514 8.610 -0.096 RESID 32 (A): N 124.750 124.750 124.304 0.446 RESID 32 (A): HA 4.070 4.070 4.019 0.051 RESID 32 (A): C 178.198 178.198 177.678 0.520 RESID 32 (A): CA 55.131 55.131 54.611 0.520 RESID 32 (A): CB 18.443 18.443 18.832 -0.389 RESID 32 (A): H 9.561 9.561 8.764 0.797 RESID 33 (D): N 114.354 114.354 117.251 -2.897 RESID 33 (D): HA 4.406 4.406 4.605 -0.199 RESID 33 (D): C 177.251 177.251 177.156 0.095 RESID 33 (D): CA 53.385 53.385 54.035 -0.650 RESID 33 (D): CB 40.030 40.030 40.498 -0.468 RESID 33 (D): H 7.722 7.722 7.877 -0.155 RESID 34 (G): N 108.394 108.394 107.564 0.830 RESID 34 (G): C 174.171 174.171 174.048 0.123 RESID 34 (G): CA 44.757 44.757 44.755 0.001 RESID 34 (G): H 8.201 8.201 7.656 0.545 RESID 35 (K): N 122.230 122.230 122.247 -0.017 RESID 35 (K): HA 4.052 4.052 4.272 -0.220 RESID 35 (K): C 176.470 176.470 176.318 0.152 RESID 35 (K): CA 57.317 57.317 56.300 1.017 RESID 35 (K): CB 32.867 32.867 32.929 -0.062 RESID 35 (K): H 7.893 7.893 7.838 0.055 RESID 36 (V): N 126.791 126.791 125.895 0.896 RESID 36 (V): HA 4.348 4.348 4.070 0.278 RESID 36 (V): C 177.051 177.051 175.536 1.515 RESID 36 (V): CA 62.220 62.220 63.176 -0.956 RESID 36 (V): CB 32.428 32.428 32.414 0.014 RESID 36 (V): H 8.554 8.554 8.307 0.247 RESID 37 (F): N 123.931 123.931 125.616 -1.685 RESID 37 (F): HA 5.012 5.012 4.714 0.298 RESID 37 (F): C 174.494 174.494 174.933 -0.439 RESID 37 (F): CA 56.066 56.066 56.182 -0.116 RESID 37 (F): CB 40.607 40.607 41.687 -1.080 RESID 37 (F): H 8.161 8.161 8.596 -0.435 RESID 38 (D): N 118.725 118.725 121.847 -3.122 RESID 38 (D): HA 4.724 4.724 4.635 0.089 RESID 38 (D): C 174.312 174.312 175.833 -1.521 RESID 38 (D): CA 54.803 54.803 55.862 -1.059 RESID 38 (D): CB 44.024 44.024 41.401 2.623 RESID 38 (D): H 6.619 6.619 8.647 -2.028 RESID 39 (S): N 118.390 118.390 120.831 -2.441 RESID 39 (S): HA 4.612 4.612 5.074 -0.462 RESID 39 (S): C 174.710 174.710 174.338 0.372 RESID 39 (S): CA 56.661 56.661 56.752 -0.091 RESID 39 (S): CB 64.577 64.577 66.270 -1.693 RESID 39 (S): H 8.027 8.027 8.142 -0.115 RESID 40 (S): N 123.658 123.658 116.841 6.817 RESID 40 (S): HA 4.190 4.190 4.333 -0.143 RESID 40 (S): C 176.725 176.725 175.989 0.736 RESID 40 (S): CA 60.977 60.977 60.148 0.829 RESID 40 (S): CB 61.868 61.868 63.052 -1.184 RESID 40 (S): H 8.106 8.106 8.954 -0.848 RESID 41 (R): N 123.343 123.343 121.662 1.681 RESID 41 (R): HA 3.540 3.540 4.076 -0.536 RESID 41 (R): C 179.389 179.389 179.184 0.205 RESID 41 (R): CA 59.159 59.159 59.178 -0.019 RESID 41 (R): CB 29.044 29.044 30.019 -0.975 RESID 41 (R): H 7.698 7.698 8.090 -0.392 RESID 42 (T): N 111.923 111.923 113.399 -1.476 RESID 42 (T): HA 3.912 3.912 4.085 -0.173 RESID 42 (T): C 175.726 175.726 175.606 0.120 RESID 42 (T): CA 64.426 64.426 65.018 -0.592 RESID 42 (T): CB 68.193 68.193 68.593 -0.400 RESID 42 (T): H 7.216 7.216 7.820 -0.604 RESID 43 (R): N 118.233 118.233 120.821 -2.588 RESID 43 (R): HA 4.323 4.323 4.372 -0.049 RESID 43 (R): C 177.438 177.438 176.539 0.899 RESID 43 (R): CA 57.424 57.424 56.167 1.257 RESID 43 (R): CB 31.451 31.451 30.557 0.894 RESID 43 (R): H 7.059 7.059 7.609 -0.550 RESID 44 (G): N 106.057 106.057 107.810 -1.753 RESID 44 (G): C 173.575 173.575 173.823 -0.248 RESID 44 (G): CA 45.915 45.915 45.284 0.631 RESID 44 (G): H 7.674 7.674 7.926 -0.252 RESID 45 (K): N 118.236 118.236 120.264 -2.028 RESID 45 (K): HA 4.926 4.926 4.817 0.109 RESID 45 (K): C 172.669 172.669 173.862 -1.193 RESID 45 (K): CA 53.059 53.059 53.403 -0.344 RESID 45 (K): CB 34.860 34.860 34.924 -0.064 RESID 45 (K): H 7.296 7.296 7.588 -0.292 RESID 46 (P): HA 3.915 3.915 3.577 0.338 RESID 46 (P): C 174.215 174.215 175.633 -1.418 RESID 46 (P): CA 62.586 62.586 62.415 0.171 RESID 46 (P): CB 32.569 32.569 32.260 0.309 RESID 47 (F): N 123.712 123.712 121.494 2.218 RESID 47 (F): HA 4.851 4.851 4.821 0.030 RESID 47 (F): C 172.892 172.892 173.683 -0.791 RESID 47 (F): CA 56.991 56.991 56.740 0.251 RESID 47 (F): CB 43.021 43.021 43.104 -0.083 RESID 47 (F): H 9.201 9.201 8.430 0.771 RESID 48 (R): N 125.619 125.619 125.818 -0.199 RESID 48 (R): HA 5.456 5.456 5.405 0.051 RESID 48 (R): C 174.532 174.532 174.320 0.212 RESID 48 (R): CA 53.663 53.663 53.805 -0.142 RESID 48 (R): CB 33.693 33.693 33.174 0.519 RESID 48 (R): H 7.440 7.440 8.059 -0.619 RESID 49 (F): N 117.234 117.234 114.361 2.873 RESID 49 (F): HA 4.659 4.659 4.887 -0.228 RESID 49 (F): C 171.727 171.727 173.518 -1.791 RESID 49 (F): CA 55.946 55.946 57.147 -1.201 RESID 49 (F): CB 41.513 41.513 40.608 0.905 RESID 49 (F): H 8.304 8.304 8.316 -0.012 RESID 50 (T): N 119.365 119.365 118.141 1.224 RESID 50 (T): HA 4.334 4.334 4.603 -0.269 RESID 50 (T): C 174.289 174.289 175.080 -0.791 RESID 50 (T): CA 62.216 62.216 62.512 -0.296 RESID 50 (T): CB 67.757 67.757 68.873 -1.116 RESID 50 (T): H 8.734 8.734 8.582 0.152 RESID 51 (V): N 130.756 130.756 128.608 2.148 RESID 51 (V): HA 3.708 3.708 3.928 -0.220 RESID 51 (V): C 177.542 177.542 175.987 1.555 RESID 51 (V): CA 64.419 64.419 64.680 -0.261 RESID 51 (V): CB 31.663 31.663 30.501 1.162 RESID 51 (V): H 8.907 8.907 8.567 0.340 RESID 52 (G): N 116.129 116.129 114.493 1.636 RESID 52 (G): C 175.147 175.147 174.665 0.482 RESID 52 (G): CA 46.250 46.250 44.751 1.499 RESID 52 (G): H 9.582 9.582 8.316 1.266 RESID 53 (R): N 117.920 117.920 122.086 -4.166 RESID 53 (R): HA 4.619 4.619 4.608 0.011 RESID 53 (R): C 176.286 176.286 177.574 -1.288 RESID 53 (R): CA 54.222 54.222 55.276 -1.054 RESID 53 (R): CB 31.656 31.656 31.048 0.608 RESID 53 (R): H 7.971 7.971 8.231 -0.260 RESID 54 (G): N 112.121 112.121 107.995 4.126 RESID 54 (G): C 175.719 175.719 174.652 1.067 RESID 54 (G): CA 46.711 46.711 45.108 1.603 RESID 54 (G): H 8.908 8.908 8.717 0.191 RESID 55 (E): N 119.450 119.450 119.076 0.374 RESID 55 (E): HA 4.110 4.110 4.382 -0.272 RESID 55 (E): C 175.466 175.466 176.648 -1.182 RESID 55 (E): CA 57.513 57.513 57.033 0.480 RESID 55 (E): CB 30.838 30.838 30.132 0.706 RESID 55 (E): H 9.254 9.254 8.637 0.617 RESID 56 (V): N 108.923 108.923 115.122 -6.199 RESID 56 (V): HA 4.179 4.179 4.302 -0.123 RESID 56 (V): C 175.156 175.156 174.962 0.194 RESID 56 (V): CA 57.578 57.578 59.991 -2.413 RESID 56 (V): CB 35.813 35.813 33.295 2.518 RESID 56 (V): H 6.826 6.826 7.395 -0.569 RESID 57 (I): N 111.592 111.592 113.652 -2.060 RESID 57 (I): HA 3.800 3.800 4.341 -0.541 RESID 57 (I): C 177.148 177.148 176.389 0.759 RESID 57 (I): CA 61.852 61.852 59.709 2.143 RESID 57 (I): CB 38.236 38.236 39.402 -1.166 RESID 57 (I): H 7.224 7.224 7.643 -0.419 RESID 58 (R): N 124.810 124.810 122.413 2.397 RESID 58 (R): HA 4.074 4.074 3.886 0.188 RESID 58 (R): C 178.934 178.934 178.668 0.266 RESID 58 (R): CA 59.827 59.827 59.269 0.558 RESID 58 (R): CB 30.907 30.907 29.308 1.599 RESID 58 (R): H 8.722 8.722 8.600 0.122 RESID 59 (G): N 101.886 101.886 107.325 -5.439 RESID 59 (G): C 175.368 175.368 176.111 -0.743 RESID 59 (G): CA 47.926 47.926 47.315 0.611 RESID 59 (G): H 9.330 9.330 8.435 0.895 RESID 60 (W): N 119.582 119.582 121.393 -1.811 RESID 60 (W): HA 4.329 4.329 4.388 -0.059 RESID 60 (W): C 177.247 177.247 178.516 -1.269 RESID 60 (W): CA 59.463 59.463 59.808 -0.345 RESID 60 (W): CB 29.228 29.228 28.559 0.669 RESID 60 (W): H 7.419 7.419 7.940 -0.521 RESID 61 (D): N 121.099 121.099 119.337 1.762 RESID 61 (D): HA 4.727 4.727 4.498 0.229 RESID 61 (D): C 178.796 178.796 179.170 -0.374 RESID 61 (D): CA 58.373 58.373 57.900 0.473 RESID 61 (D): CB 41.372 41.372 40.542 0.830 RESID 61 (D): H 7.361 7.361 8.253 -0.892 RESID 62 (E): N 113.092 113.092 118.955 -5.863 RESID 62 (E): HA 4.181 4.181 4.164 0.017 RESID 62 (E): C 179.414 179.414 179.256 0.158 RESID 62 (E): CA 58.466 58.466 58.822 -0.356 RESID 62 (E): CB 30.332 30.332 29.601 0.731 RESID 62 (E): H 8.347 8.347 8.170 0.177 RESID 63 (G): N 108.077 108.077 108.831 -0.754 RESID 63 (G): C 175.101 175.101 177.038 -1.937 RESID 63 (G): CA 47.121 47.121 47.211 -0.090 RESID 63 (G): H 7.896 7.896 8.776 -0.880 RESID 64 (V): N 120.637 120.637 122.600 -1.963 RESID 64 (V): HA 3.760 3.760 3.852 -0.092 RESID 64 (V): C 177.196 177.196 178.160 -0.964 RESID 64 (V): CA 65.704 65.704 64.576 1.128 RESID 64 (V): CB 31.000 31.000 31.183 -0.183 RESID 64 (V): H 8.816 8.816 8.387 0.429 RESID 65 (A): N 116.848 116.848 123.016 -6.168 RESID 65 (A): HA 4.177 4.177 4.151 0.026 RESID 65 (A): C 177.710 177.710 178.713 -1.003 RESID 65 (A): CA 54.165 54.165 54.613 -0.448 RESID 65 (A): CB 18.466 18.466 18.897 -0.431 RESID 65 (A): H 6.552 6.552 7.773 -1.221 RESID 66 (Q): N 112.649 112.649 115.767 -3.118 RESID 66 (Q): HA 4.334 4.334 4.510 -0.176 RESID 66 (Q): C 175.697 175.697 175.464 0.233 RESID 66 (Q): CA 55.488 55.488 55.416 0.072 RESID 66 (Q): CB 30.108 30.108 29.026 1.082 RESID 66 (Q): H 7.134 7.134 7.802 -0.668 RESID 67 (M): N 122.493 122.493 118.404 4.089 RESID 67 (M): HA 4.816 4.816 4.780 0.036 RESID 67 (M): C 171.954 171.954 174.696 -2.742 RESID 67 (M): CA 55.001 55.001 53.864 1.137 RESID 67 (M): CB 35.886 35.886 36.423 -0.537 RESID 67 (M): H 7.851 7.851 7.724 0.127 RESID 68 (S): N 107.708 107.708 114.310 -6.602 RESID 68 (S): HA 4.885 4.885 4.409 0.476 RESID 68 (S): C 176.173 176.173 174.529 1.644 RESID 68 (S): CA 54.627 54.627 56.066 -1.439 RESID 68 (S): CB 65.918 65.918 65.824 0.094 RESID 68 (S): H 8.108 8.108 7.869 0.239 RESID 69 (V): N 120.074 120.074 122.332 -2.258 RESID 69 (V): HA 3.067 3.067 3.553 -0.486 RESID 69 (V): C 176.552 176.552 176.692 -0.140 RESID 69 (V): CA 67.002 67.002 64.945 2.057 RESID 69 (V): CB 31.681 31.681 30.367 1.314 RESID 69 (V): H 7.515 7.515 8.205 -0.690 RESID 70 (G): N 116.701 116.701 114.377 2.324 RESID 70 (G): C 173.809 173.809 173.503 0.306 RESID 70 (G): CA 44.335 44.335 45.172 -0.837 RESID 70 (G): H 8.870 8.870 8.554 0.316 RESID 71 (Q): N 123.501 123.501 120.162 3.339 RESID 71 (Q): HA 4.121 4.121 4.753 -0.632 RESID 71 (Q): C 174.178 174.178 173.901 0.277 RESID 71 (Q): CA 55.600 55.600 54.737 0.863 RESID 71 (Q): CB 30.488 30.488 32.132 -1.644 RESID 71 (Q): H 8.669 8.669 7.941 0.728 RESID 72 (R): N 124.017 124.017 124.989 -0.972 RESID 72 (R): HA 5.578 5.578 5.175 0.403 RESID 72 (R): C 175.528 175.528 174.009 1.519 RESID 72 (R): CA 53.827 53.827 54.509 -0.682 RESID 72 (R): CB 33.646 33.646 33.900 -0.254 RESID 72 (R): H 8.636 8.636 8.772 -0.136 RESID 73 (A): N 130.252 130.252 127.886 2.366 RESID 73 (A): HA 5.175 5.175 5.033 0.142 RESID 73 (A): C 174.432 174.432 174.791 -0.359 RESID 73 (A): CA 50.938 50.938 51.210 -0.272 RESID 73 (A): CB 23.525 23.525 23.285 0.240 RESID 73 (A): H 9.802 9.802 9.159 0.643 RESID 74 (K): N 119.717 119.717 119.563 0.154 RESID 74 (K): HA 5.356 5.356 4.509 0.847 RESID 74 (K): C 175.189 175.189 174.963 0.226 RESID 74 (K): CA 54.725 54.725 55.659 -0.934 RESID 74 (K): CB 33.942 33.942 33.766 0.176 RESID 74 (K): H 9.201 9.201 8.290 0.911 RESID 75 (L): N 125.450 125.450 129.270 -3.820 RESID 75 (L): HA 5.272 5.272 4.970 0.302 RESID 75 (L): C 176.418 176.418 175.091 1.327 RESID 75 (L): CA 53.268 53.268 53.912 -0.644 RESID 75 (L): CB 43.546 43.546 43.322 0.224 RESID 75 (L): H 9.574 9.574 8.728 0.846 RESID 76 (V): N 126.441 126.441 127.548 -1.107 RESID 76 (V): HA 4.704 4.704 5.044 -0.340 RESID 76 (V): C 177.045 177.045 174.743 2.302 RESID 76 (V): CA 62.353 62.353 60.246 2.107 RESID 76 (V): CB 32.334 32.334 31.895 0.439 RESID 76 (V): H 9.124 9.124 8.981 0.143 RESID 77 (C): N 126.617 126.617 126.046 0.571 RESID 77 (C): HA 4.996 4.996 5.506 -0.510 RESID 77 (C): C 173.221 173.221 173.426 -0.205 RESID 77 (C): CA 57.753 57.753 55.613 2.140 RESID 77 (C): CB 29.787 29.787 31.996 -2.209 RESID 77 (C): H 9.649 9.649 8.964 0.685 RESID 78 (S): N 120.981 120.981 116.162 4.819 RESID 78 (S): HA 4.658 4.658 4.647 0.011 RESID 78 (S): C 172.804 172.804 174.879 -2.075 RESID 78 (S): CA 58.055 58.055 56.735 1.320 RESID 78 (S): CB 62.088 62.088 63.497 -1.409 RESID 78 (S): H 8.649 8.649 8.309 0.340 RESID 79 (P): HA 4.387 4.387 4.341 0.046 RESID 79 (P): C 179.963 179.963 177.985 1.978 RESID 79 (P): CA 66.459 66.459 65.063 1.396 RESID 79 (P): CB 31.261 31.261 31.779 -0.518 RESID 80 (D): N 115.842 115.842 118.265 -2.423 RESID 80 (D): HA 4.361 4.361 4.472 -0.111 RESID 80 (D): C 176.421 176.421 176.745 -0.324 RESID 80 (D): CA 56.142 56.142 56.291 -0.149 RESID 80 (D): CB 39.358 39.358 40.442 -1.084 RESID 80 (D): H 8.806 8.806 8.901 -0.095 RESID 81 (Y): N 122.100 122.100 117.793 4.307 RESID 81 (Y): HA 4.338 4.338 4.604 -0.266 RESID 81 (Y): C 173.349 173.349 173.978 -0.629 RESID 81 (Y): CA 57.877 57.877 56.345 1.532 RESID 81 (Y): CB 38.114 38.114 38.646 -0.532 RESID 81 (Y): H 8.176 8.176 7.541 0.635 RESID 82 (A): N 125.509 125.509 120.950 4.559 RESID 82 (A): HA 4.376 4.376 4.387 -0.011 RESID 82 (A): C 175.937 175.937 175.928 0.009 RESID 82 (A): CA 52.187 52.187 50.900 1.287 RESID 82 (A): CB 18.889 18.889 20.474 -1.585 RESID 82 (A): H 7.762 7.762 7.467 0.295 RESID 83 (Y): N 122.420 122.420 117.337 5.083 RESID 83 (Y): HA 4.533 4.533 4.552 -0.019 RESID 83 (Y): C 176.565 176.565 176.138 0.427 RESID 83 (Y): CA 59.098 59.098 55.432 3.666 RESID 83 (Y): CB 38.043 38.043 36.515 1.528 RESID 83 (Y): H 9.456 9.456 7.728 1.728 RESID 84 (G): N 108.224 108.224 109.667 -1.443 RESID 84 (G): C 175.473 175.473 175.788 -0.315 RESID 84 (G): CA 46.650 46.650 46.535 0.116 RESID 84 (G): H 8.547 8.547 8.308 0.239 RESID 85 (S): HA 4.160 4.160 4.256 -0.096 RESID 85 (S): C 176.922 176.922 176.521 0.401 RESID 85 (S): CA 60.148 60.148 61.751 -1.603 RESID 85 (S): CB 62.896 62.896 62.799 0.097 RESID 86 (R): N 120.244 120.244 121.205 -0.961 RESID 86 (R): HA 4.182 4.182 4.161 0.021 RESID 86 (R): C 179.197 179.197 177.707 1.490 RESID 86 (R): CA 57.775 57.775 56.646 1.129 RESID 86 (R): CB 31.076 31.076 29.938 1.138 RESID 86 (R): H 8.271 8.271 8.197 0.074 RESID 87 (G): N 103.692 103.692 110.267 -6.575 RESID 87 (G): C 171.392 171.392 173.819 -2.427 RESID 87 (G): CA 44.843 44.843 45.301 -0.458 RESID 87 (G): H 7.310 7.310 7.700 -0.390 RESID 88 (H): N 121.475 121.475 117.543 3.932 RESID 88 (H): HA 5.031 5.031 4.941 0.090 RESID 88 (H): C 172.580 172.580 173.157 -0.577 RESID 88 (H): CA 52.993 52.993 54.611 -1.618 RESID 88 (H): CB 32.780 32.780 32.923 -0.143 RESID 88 (H): H 8.710 8.710 8.216 0.494 RESID 89 (P): HA 4.089 4.089 4.469 -0.380 RESID 89 (P): CA 65.056 65.056 64.220 0.836 RESID 89 (P): CB 31.815 31.815 31.212 0.603 RESID 90 (G): C 174.040 174.040 173.976 0.064 RESID 90 (G): CA 45.182 45.182 45.662 -0.480 RESID 91 (V): N 119.243 119.243 118.726 0.517 RESID 91 (V): HA 4.118 4.118 4.562 -0.444 RESID 91 (V): C 174.478 174.478 175.420 -0.942 RESID 91 (V): CA 64.294 64.294 63.037 1.257 RESID 91 (V): CB 35.916 35.916 34.666 1.250 RESID 91 (V): H 8.206 8.206 7.602 0.604 RESID 92 (I): N 119.119 119.119 118.812 0.307 RESID 92 (I): HA 4.466 4.466 4.701 -0.235 RESID 92 (I): C 174.440 174.440 173.780 0.660 RESID 92 (I): CA 56.215 56.215 57.939 -1.724 RESID 92 (I): CB 40.820 40.820 41.081 -0.262 RESID 92 (I): H 8.366 8.366 7.853 0.513 RESID 93 (P): HA 4.676 4.676 4.762 -0.086 RESID 93 (P): CA 62.002 62.002 61.162 0.840 RESID 93 (P): CB 31.192 31.192 31.292 -0.100 RESID 94 (P): HA 3.691 3.691 4.260 -0.569 RESID 94 (P): C 176.019 176.019 176.024 -0.005 RESID 94 (P): CA 63.639 63.639 62.995 0.644 RESID 94 (P): CB 33.189 33.189 31.342 1.847 RESID 95 (N): N 116.901 116.901 117.827 -0.926 RESID 95 (N): HA 3.885 3.885 4.231 -0.346 RESID 95 (N): C 173.385 173.385 173.572 -0.187 RESID 95 (N): CA 54.406 54.406 54.393 0.013 RESID 95 (N): CB 37.300 37.300 36.329 0.971 RESID 95 (N): H 8.160 8.160 8.696 -0.536 RESID 96 (A): N 121.349 121.349 121.808 -0.459 RESID 96 (A): HA 4.340 4.340 4.625 -0.285 RESID 96 (A): C 177.043 177.043 176.482 0.561 RESID 96 (A): CA 52.634 52.634 50.603 2.031 RESID 96 (A): CB 20.669 20.669 21.922 -1.253 RESID 96 (A): H 7.767 7.767 7.427 0.340 RESID 97 (T): N 121.606 121.606 117.352 4.254 RESID 97 (T): HA 4.594 4.594 4.208 0.386 RESID 97 (T): C 175.012 175.012 174.435 0.577 RESID 97 (T): CA 63.269 63.269 63.730 -0.461 RESID 97 (T): CB 69.280 69.280 69.312 -0.032 RESID 97 (T): H 8.451 8.451 8.428 0.023 RESID 98 (L): N 128.165 128.165 126.473 1.692 RESID 98 (L): HA 4.839 4.839 4.499 0.340 RESID 98 (L): C 175.060 175.060 174.878 0.182 RESID 98 (L): CA 53.303 53.303 53.739 -0.436 RESID 98 (L): CB 45.999 45.999 46.571 -0.571 RESID 98 (L): H 8.568 8.568 8.580 -0.012 RESID 99 (T): N 117.629 117.629 116.794 0.835 RESID 99 (T): HA 5.217 5.217 4.922 0.295 RESID 99 (T): C 173.189 173.189 173.556 -0.367 RESID 99 (T): CA 61.960 61.960 61.522 0.438 RESID 99 (T): CB 69.970 69.970 69.450 0.520 RESID 99 (T): H 8.275 8.275 8.082 0.193 RESID 100 (F): N 123.058 123.058 126.388 -3.330 RESID 100 (F): HA 5.602 5.602 5.045 0.557 RESID 100 (F): C 173.902 173.902 175.995 -2.093 RESID 100 (F): CA 55.638 55.638 56.901 -1.263 RESID 100 (F): CB 42.687 42.687 40.836 1.851 RESID 100 (F): H 9.451 9.451 9.205 0.246 RESID 101 (D): N 125.593 125.593 125.892 -0.299 RESID 101 (D): HA 5.063 5.063 4.897 0.166 RESID 101 (D): C 176.641 176.641 175.666 0.975 RESID 101 (D): CA 53.325 53.325 55.259 -1.934 RESID 101 (D): CB 41.970 41.970 41.479 0.491 RESID 101 (D): H 8.813 8.813 9.041 -0.228 RESID 102 (V): N 127.441 127.441 126.147 1.294 RESID 102 (V): HA 5.001 5.001 4.871 0.130 RESID 102 (V): C 172.994 172.994 174.693 -1.699 RESID 102 (V): CA 61.143 61.143 60.386 0.757 RESID 102 (V): CB 35.199 35.199 33.121 2.078 RESID 102 (V): H 9.562 9.562 8.793 0.769 RESID 103 (E): N 127.690 127.690 128.026 -0.336 RESID 103 (E): HA 5.294 5.294 5.160 0.134 RESID 103 (E): C 175.255 175.255 175.115 0.140 RESID 103 (E): CA 53.860 53.860 54.260 -0.400 RESID 103 (E): CB 33.796 33.796 33.427 0.369 RESID 103 (E): H 9.073 9.073 8.823 0.250 RESID 104 (L): N 127.496 127.496 127.913 -0.417 RESID 104 (L): HA 4.649 4.649 4.191 0.458 RESID 104 (L): C 174.583 174.583 175.607 -1.024 RESID 104 (L): CA 54.245 54.245 55.790 -1.545 RESID 104 (L): CB 41.304 41.304 41.641 -0.337 RESID 104 (L): H 8.392 8.392 8.901 -0.509 RESID 105 (L): N 129.426 129.426 128.761 0.665 RESID 105 (L): HA 4.190 4.190 4.433 -0.243 RESID 105 (L): C 177.789 177.789 176.780 1.009 RESID 105 (L): CA 57.198 57.198 56.199 0.999 RESID 105 (L): CB 42.676 42.676 43.789 -1.113 RESID 105 (L): H 9.122 9.122 9.127 -0.005 RESID 106 (R): N 111.747 111.747 115.461 -3.714 RESID 106 (R): HA 4.344 4.344 4.590 -0.246 RESID 106 (R): C 172.331 172.331 173.920 -1.589 RESID 106 (R): CA 55.556 55.556 55.078 0.478 RESID 106 (R): CB 33.157 33.157 34.816 -1.659 RESID 106 (R): H 7.540 7.540 8.056 -0.516 RESID 107 (V): N 119.614 119.614 119.788 -0.174 RESID 107 (V): HA 4.839 4.839 4.241 0.598 RESID 107 (V): C 175.030 175.030 174.117 0.913 RESID 107 (V): CA 60.719 60.719 60.383 0.337 RESID 107 (V): CB 34.091 34.091 34.664 -0.573 RESID 107 (V): H 8.075 8.075 8.382 -0.307 N HA C CA CB H RESID 3 (V): -0.464 0.244 0.032 -2.158 0.281 0.243 RESID 4 (Q): -0.936 -0.216 0.175 0.152 -1.555 -0.685 RESID 5 (V): 1.177 -0.335 0.450 0.871 0.085 0.131 RESID 6 (V): 0.138 0.015 0.133 1.286 3.126 0.387 RESID 7 (T): 1.042 -0.189 -0.692 2.352 -0.022 0.453 RESID 8 (L): 1.832 -0.111 0.055 0.281 -0.141 0.578 RESID 9 (A): 1.561 -0.181 -0.472 1.001 0.894 0.196 RESID 10 (A): -0.698 -0.032 1.796 0.156 0.210 -0.048 RESID 11 (G): -0.116 ----- -1.155 -1.260 ----- 0.609 RESID 12 (D): -2.879 -0.308 -0.464 -0.228 -1.999 0.079 RESID 13 (E): -0.212 -0.340 -0.099 -0.043 -1.300 0.137 RESID 14 (A): -0.439 -0.032 0.536 0.999 1.952 0.287 RESID 15 (T): 5.216 -0.503 -0.838 -0.665 -1.289 2.176 RESID 16 (Y): -2.352 0.304 -2.110 -1.141 -0.723 -0.332 RESID 17 (P): ----- -0.042 -0.796 -0.169 -0.886 ----- RESID 18 (K): -0.881 0.094 -1.163 -1.790 0.270 0.038 RESID 19 (A): -6.577 -0.388 1.059 0.257 -0.667 -0.344 RESID 20 (G): -2.825 ----- ----- 0.276 ----- -0.309 RESID 21 (Q): 0.908 -0.131 -1.125 0.861 -2.341 0.209 RESID 22 (V): 2.459 -0.098 0.631 -0.371 0.239 0.248 RESID 23 (A): 1.968 -0.166 -0.607 -0.844 -1.727 0.002 RESID 24 (V): -3.511 0.391 1.122 -0.266 -0.501 -0.361 RESID 25 (V): -1.597 0.686 1.807 -1.024 -0.221 0.530 RESID 26 (H): -0.600 0.583 2.047 -0.157 2.008 0.135 RESID 27 (Y): -5.343 0.708 -0.639 0.746 3.656 1.790 RESID 28 (T): -3.782 -0.170 -0.300 1.287 0.754 -0.161 RESID 29 (G): 4.145 ----- -1.623 0.199 ----- 0.884 RESID 30 (T): 1.301 0.533 2.065 -2.242 0.369 1.615 RESID 31 (L): -1.555 0.211 1.725 1.290 -0.707 -0.096 RESID 32 (A): 0.446 0.051 0.520 0.520 -0.389 0.797 RESID 33 (D): -2.897 -0.199 0.095 -0.650 -0.468 -0.155 RESID 34 (G): 0.830 ----- 0.123 0.001 ----- 0.545 RESID 35 (K): -0.017 -0.220 0.152 1.017 -0.062 0.055 RESID 36 (V): 0.896 0.278 1.515 -0.956 0.014 0.247 RESID 37 (F): -1.685 0.298 -0.439 -0.116 -1.080 -0.435 RESID 38 (D): -3.122 0.089 -1.521 -1.059 2.623 -2.028 RESID 39 (S): -2.441 -0.462 0.372 -0.091 -1.693 -0.115 RESID 40 (S): 6.817 -0.143 0.736 0.829 -1.184 -0.848 RESID 41 (R): 1.681 -0.536 0.205 -0.019 -0.975 -0.392 RESID 42 (T): -1.476 -0.173 0.120 -0.592 -0.400 -0.604 RESID 43 (R): -2.588 -0.049 0.899 1.257 0.894 -0.550 RESID 44 (G): -1.753 ----- -0.248 0.631 ----- -0.252 RESID 45 (K): -2.028 0.109 -1.193 -0.344 -0.064 -0.292 RESID 46 (P): ----- 0.338 -1.418 0.171 0.309 ----- RESID 47 (F): 2.218 0.030 -0.791 0.251 -0.083 0.771 RESID 48 (R): -0.199 0.051 0.212 -0.142 0.519 -0.619 RESID 49 (F): 2.873 -0.228 -1.791 -1.201 0.905 -0.012 RESID 50 (T): 1.224 -0.269 -0.791 -0.296 -1.116 0.152 RESID 51 (V): 2.148 -0.220 1.555 -0.261 1.162 0.340 RESID 52 (G): 1.636 ----- 0.482 1.499 ----- 1.266 RESID 53 (R): -4.166 0.011 -1.288 -1.054 0.608 -0.260 RESID 54 (G): 4.126 ----- 1.067 1.603 ----- 0.191 RESID 55 (E): 0.374 -0.272 -1.182 0.480 0.706 0.617 RESID 56 (V): -6.199 -0.123 0.194 -2.413 2.518 -0.569 RESID 57 (I): -2.060 -0.541 0.759 2.143 -1.166 -0.419 RESID 58 (R): 2.397 0.188 0.266 0.558 1.599 0.122 RESID 59 (G): -5.439 ----- -0.743 0.611 ----- 0.895 RESID 60 (W): -1.811 -0.059 -1.269 -0.345 0.669 -0.521 RESID 61 (D): 1.762 0.229 -0.374 0.473 0.830 -0.892 RESID 62 (E): -5.863 0.017 0.158 -0.356 0.731 0.177 RESID 63 (G): -0.754 ----- -1.937 -0.090 ----- -0.880 RESID 64 (V): -1.963 -0.092 -0.964 1.128 -0.183 0.429 RESID 65 (A): -6.168 0.026 -1.003 -0.448 -0.431 -1.221 RESID 66 (Q): -3.118 -0.176 0.233 0.072 1.082 -0.668 RESID 67 (M): 4.089 0.036 -2.742 1.137 -0.537 0.127 RESID 68 (S): -6.602 0.476 1.644 -1.439 0.094 0.239 RESID 69 (V): -2.258 -0.486 -0.140 2.057 1.314 -0.690 RESID 70 (G): 2.324 ----- 0.306 -0.837 ----- 0.316 RESID 71 (Q): 3.339 -0.632 0.277 0.863 -1.644 0.728 RESID 72 (R): -0.972 0.403 1.519 -0.682 -0.254 -0.136 RESID 73 (A): 2.366 0.142 -0.359 -0.272 0.240 0.643 RESID 74 (K): 0.154 0.847 0.226 -0.934 0.176 0.911 RESID 75 (L): -3.820 0.302 1.327 -0.644 0.224 0.846 RESID 76 (V): -1.107 -0.340 2.302 2.107 0.439 0.143 RESID 77 (C): 0.571 -0.510 -0.205 2.140 -2.209 0.685 RESID 78 (S): 4.819 0.011 -2.075 1.320 -1.409 0.340 RESID 79 (P): ----- 0.046 1.978 1.396 -0.518 ----- RESID 80 (D): -2.423 -0.111 -0.324 -0.149 -1.084 -0.095 RESID 81 (Y): 4.307 -0.266 -0.629 1.532 -0.532 0.635 RESID 82 (A): 4.559 -0.011 0.009 1.287 -1.585 0.295 RESID 83 (Y): 5.083 -0.019 0.427 3.666 1.528 1.728 RESID 84 (G): -1.443 ----- -0.315 0.116 ----- 0.239 RESID 85 (S): ----- -0.096 0.401 -1.603 0.097 ----- RESID 86 (R): -0.961 0.021 1.490 1.129 1.138 0.074 RESID 87 (G): -6.575 ----- -2.427 -0.458 ----- -0.390 RESID 88 (H): 3.932 0.090 -0.577 -1.618 -0.143 0.494 RESID 89 (P): ----- -0.380 ----- 0.836 0.603 ----- RESID 90 (G): ----- ----- 0.064 -0.480 ----- ----- RESID 91 (V): 0.517 -0.444 -0.942 1.257 1.250 0.604 RESID 92 (I): 0.307 -0.235 0.660 -1.724 -0.262 0.513 RESID 93 (P): ----- -0.086 ----- 0.840 -0.100 ----- RESID 94 (P): ----- -0.569 -0.005 0.644 1.847 ----- RESID 95 (N): -0.926 -0.346 -0.187 0.013 0.971 -0.536 RESID 96 (A): -0.459 -0.285 0.561 2.031 -1.253 0.340 RESID 97 (T): 4.254 0.386 0.577 -0.461 -0.032 0.023 RESID 98 (L): 1.692 0.340 0.182 -0.436 -0.571 -0.012 RESID 99 (T): 0.835 0.295 -0.367 0.438 0.520 0.193 RESID 100 (F): -3.330 0.557 -2.093 -1.263 1.851 0.246 RESID 101 (D): -0.299 0.166 0.975 -1.934 0.491 -0.228 RESID 102 (V): 1.294 0.130 -1.699 0.757 2.078 0.769 RESID 103 (E): -0.336 0.134 0.140 -0.400 0.369 0.250 RESID 104 (L): -0.417 0.458 -1.024 -1.545 -0.337 -0.509 RESID 105 (L): 0.665 -0.243 1.009 0.999 -1.113 -0.005 RESID 106 (R): -3.714 -0.246 -1.589 0.478 -1.659 -0.516 RESID 107 (V): -0.174 0.598 0.913 0.337 -0.573 -0.307 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 97 Average Difference: 0.310 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 120 Average Difference: 0.004 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 103 Average Difference: 0.058 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 106 Average Difference: -0.124 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 92 Average Difference: -0.055 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 97 Average Difference: -0.116 +/- 0.632 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): C 172.529 172.529 172.541 -0.012 RESID 2 (G): CA 45.354 45.354 44.899 0.455 RESID 3 (V): N 118.483 118.483 119.571 -1.088 RESID 3 (V): HA 4.960 4.960 4.879 0.081 RESID 3 (V): C 173.461 173.461 173.735 -0.274 RESID 3 (V): CA 59.148 59.148 60.470 -1.322 RESID 3 (V): CB 34.592 34.592 34.114 0.478 RESID 3 (V): H 7.648 7.648 7.389 0.259 RESID 4 (Q): N 127.234 127.234 127.740 -0.506 RESID 4 (Q): HA 4.581 4.581 4.805 -0.224 RESID 4 (Q): C 174.306 174.306 173.875 0.431 RESID 4 (Q): CA 54.225 54.225 54.118 0.107 RESID 4 (Q): CB 31.167 31.167 32.511 -1.344 RESID 4 (Q): H 8.249 8.249 8.772 -0.523 RESID 5 (V): N 125.759 125.759 124.112 1.647 RESID 5 (V): HA 4.567 4.567 5.125 -0.558 RESID 5 (V): C 175.967 175.967 175.024 0.943 RESID 5 (V): CA 61.836 61.836 59.928 1.909 RESID 5 (V): CB 32.677 32.677 33.830 -1.153 RESID 5 (V): H 8.686 8.686 8.601 0.085 RESID 6 (V): N 130.778 130.778 131.114 -0.336 RESID 6 (V): HA 4.273 4.273 4.364 -0.091 RESID 6 (V): C 176.002 176.002 175.430 0.572 RESID 6 (V): CA 61.318 61.318 60.927 0.391 RESID 6 (V): CB 33.570 33.570 32.215 1.355 RESID 6 (V): H 9.349 9.349 8.930 0.419 RESID 7 (T): N 125.637 125.637 124.232 1.405 RESID 7 (T): HA 3.890 3.890 4.102 -0.212 RESID 7 (T): C 173.670 173.670 174.249 -0.579 RESID 7 (T): CA 66.707 66.707 64.505 2.202 RESID 7 (T): CB 68.545 68.545 68.719 -0.174 RESID 7 (T): H 8.977 8.977 8.707 0.271 RESID 8 (L): N 128.943 128.943 127.063 1.880 RESID 8 (L): HA 4.442 4.442 4.564 -0.122 RESID 8 (L): C 176.805 176.805 176.704 0.101 RESID 8 (L): CA 55.675 55.675 55.424 0.251 RESID 8 (L): CB 42.962 42.962 43.106 -0.144 RESID 8 (L): H 9.259 9.259 8.759 0.500 RESID 9 (A): N 122.590 122.590 121.000 1.590 RESID 9 (A): HA 4.464 4.464 4.659 -0.195 RESID 9 (A): C 175.507 175.507 175.650 -0.143 RESID 9 (A): CA 52.146 52.146 51.188 0.958 RESID 9 (A): CB 21.689 21.689 21.163 0.526 RESID 9 (A): H 8.184 8.184 8.010 0.174 RESID 10 (A): N 125.304 125.304 126.280 -0.976 RESID 10 (A): HA 4.087 4.087 4.238 -0.151 RESID 10 (A): C 178.701 178.701 176.878 1.823 RESID 10 (A): CA 53.174 53.174 52.468 0.706 RESID 10 (A): CB 19.651 19.651 19.455 0.196 RESID 10 (A): H 8.477 8.477 8.561 -0.084 RESID 11 (G): N 107.868 107.868 109.507 -1.639 RESID 11 (G): C 173.360 173.360 174.580 -1.220 RESID 11 (G): CA 44.119 44.119 45.199 -1.080 RESID 11 (G): H 8.526 8.526 8.122 0.404 RESID 12 (D): N 118.081 118.081 121.150 -3.069 RESID 12 (D): HA 4.164 4.164 4.516 -0.352 RESID 12 (D): C 176.548 176.548 176.201 0.347 RESID 12 (D): CA 54.410 54.410 54.298 0.112 RESID 12 (D): CB 39.421 39.421 41.214 -1.792 RESID 12 (D): H 8.060 8.060 8.016 0.044 RESID 13 (E): N 114.503 114.503 114.228 0.275 RESID 13 (E): HA 3.486 3.486 3.832 -0.346 RESID 13 (E): C 174.734 174.734 175.391 -0.657 RESID 13 (E): CA 57.388 57.388 57.035 0.353 RESID 13 (E): CB 27.352 27.352 27.238 0.114 RESID 13 (E): H 8.784 8.784 8.240 0.544 RESID 14 (A): N 118.545 118.545 119.820 -1.275 RESID 14 (A): HA 4.618 4.618 4.613 0.005 RESID 14 (A): C 176.977 176.977 176.736 0.241 RESID 14 (A): CA 53.482 53.482 52.650 0.832 RESID 14 (A): CB 22.408 22.408 20.642 1.766 RESID 14 (A): H 8.340 8.340 8.083 0.257 RESID 15 (T): N 122.747 122.747 118.242 4.505 RESID 15 (T): HA 4.184 4.184 4.664 -0.480 RESID 15 (T): C 172.263 172.263 172.875 -0.612 RESID 15 (T): CA 61.843 61.843 62.896 -1.053 RESID 15 (T): CB 66.952 66.952 67.956 -1.004 RESID 15 (T): H 10.136 10.136 7.705 2.431 RESID 16 (Y): N 125.123 125.123 127.393 -2.270 RESID 16 (Y): HA 5.264 5.264 5.037 0.227 RESID 16 (Y): C 172.231 172.231 174.335 -2.104 RESID 16 (Y): CA 53.957 53.957 55.021 -1.064 RESID 16 (Y): CB 39.263 39.263 40.213 -0.950 RESID 16 (Y): H 8.079 8.079 8.216 -0.137 RESID 17 (P): HA 4.342 4.342 4.390 -0.048 RESID 17 (P): C 175.612 175.612 176.182 -0.570 RESID 17 (P): CA 62.666 62.666 62.852 -0.186 RESID 17 (P): CB 31.510 31.510 32.414 -0.904 RESID 18 (K): N 124.035 124.035 125.517 -1.482 RESID 18 (K): HA 4.395 4.395 4.245 0.150 RESID 18 (K): C 175.708 175.708 176.494 -0.786 RESID 18 (K): CA 53.655 53.655 55.716 -2.061 RESID 18 (K): CB 34.005 34.005 33.949 0.056 RESID 18 (K): H 8.493 8.493 8.425 0.068 RESID 19 (A): N 121.217 121.217 127.118 -5.901 RESID 19 (A): HA 3.825 3.825 4.271 -0.446 RESID 19 (A): C 179.360 179.360 178.320 1.040 RESID 19 (A): CA 53.439 53.439 53.150 0.289 RESID 19 (A): CB 17.655 17.655 17.963 -0.308 RESID 19 (A): H 8.181 8.181 8.497 -0.316 RESID 20 (G): N 110.511 110.511 113.300 -2.789 RESID 20 (G): CA 45.132 45.132 44.726 0.406 RESID 20 (G): H 8.970 8.970 8.935 0.035 RESID 21 (Q): N 119.934 119.934 119.411 0.523 RESID 21 (Q): HA 4.502 4.502 4.520 -0.018 RESID 21 (Q): C 173.665 173.665 174.726 -1.061 RESID 21 (Q): CA 55.680 55.680 54.863 0.817 RESID 21 (Q): CB 30.357 30.357 31.901 -1.544 RESID 21 (Q): H 8.179 8.179 8.074 0.105 RESID 22 (V): N 121.184 121.184 121.469 -0.285 RESID 22 (V): HA 4.321 4.321 4.211 0.110 RESID 22 (V): C 175.231 175.231 174.484 0.747 RESID 22 (V): CA 61.564 61.564 62.549 -0.985 RESID 22 (V): CB 32.961 32.961 31.733 1.228 RESID 22 (V): H 8.505 8.505 8.236 0.269 RESID 23 (A): N 128.534 128.534 130.575 -2.041 RESID 23 (A): HA 4.407 4.407 4.682 -0.275 RESID 23 (A): C 174.523 174.523 175.215 -0.692 RESID 23 (A): CA 50.295 50.295 49.890 0.405 RESID 23 (A): CB 20.451 20.451 22.376 -1.925 RESID 23 (A): H 8.429 8.429 8.971 -0.542 RESID 24 (V): N 120.915 120.915 121.133 -0.218 RESID 24 (V): HA 4.630 4.630 4.754 -0.124 RESID 24 (V): C 176.193 176.193 174.925 1.268 RESID 24 (V): CA 61.229 61.229 60.605 0.624 RESID 24 (V): CB 31.649 31.649 33.410 -1.762 RESID 24 (V): H 7.749 7.749 8.353 -0.604 RESID 25 (V): N 117.581 117.581 120.706 -3.125 RESID 25 (V): HA 5.753 5.753 4.805 0.948 RESID 25 (V): C 175.625 175.625 173.617 2.008 RESID 25 (V): CA 58.022 58.022 59.162 -1.140 RESID 25 (V): CB 35.799 35.799 35.937 -0.138 RESID 25 (V): H 9.470 9.470 8.844 0.626 RESID 26 (H): N 119.004 119.004 120.171 -1.167 RESID 26 (H): HA 5.708 5.708 5.112 0.596 RESID 26 (H): C 176.486 176.486 174.647 1.839 RESID 26 (H): CA 54.616 54.616 54.418 0.198 RESID 26 (H): CB 35.532 35.532 32.205 3.327 RESID 26 (H): H 8.478 8.478 8.630 -0.152 RESID 27 (Y): N 117.362 117.362 122.388 -5.026 RESID 27 (Y): HA 6.388 6.388 5.648 0.740 RESID 27 (Y): C 173.969 173.969 174.337 -0.368 RESID 27 (Y): CA 56.104 56.104 55.426 0.678 RESID 27 (Y): CB 44.070 44.070 40.117 3.953 RESID 27 (Y): H 9.754 9.754 7.994 1.760 RESID 28 (T): N 116.185 116.185 120.624 -4.439 RESID 28 (T): HA 4.556 4.556 4.594 -0.038 RESID 28 (T): C 173.615 173.615 174.078 -0.463 RESID 28 (T): CA 63.145 63.145 61.297 1.848 RESID 28 (T): CB 72.780 72.780 71.864 0.916 RESID 28 (T): H 8.456 8.456 8.580 -0.124 RESID 29 (G): N 117.568 117.568 113.459 4.109 RESID 29 (G): C 171.481 171.481 173.317 -1.836 RESID 29 (G): CA 45.730 45.730 45.645 0.085 RESID 29 (G): H 9.447 9.447 8.668 0.779 RESID 30 (T): N 117.374 117.374 116.035 1.339 RESID 30 (T): HA 5.376 5.376 5.032 0.344 RESID 30 (T): C 175.178 175.178 173.418 1.760 RESID 30 (T): CA 59.426 59.426 61.896 -2.470 RESID 30 (T): CB 72.212 72.212 72.373 -0.161 RESID 30 (T): H 9.227 9.227 7.733 1.494 RESID 31 (L): N 120.688 120.688 122.987 -2.299 RESID 31 (L): HA 4.649 4.649 4.541 0.108 RESID 31 (L): C 179.920 179.920 178.227 1.693 RESID 31 (L): CA 53.810 53.810 52.792 1.018 RESID 31 (L): CB 42.899 42.899 43.998 -1.099 RESID 31 (L): H 8.514 8.514 8.769 -0.255 RESID 32 (A): N 124.750 124.750 125.045 -0.295 RESID 32 (A): HA 4.070 4.070 4.016 0.054 RESID 32 (A): C 178.198 178.198 177.824 0.374 RESID 32 (A): CA 55.131 55.131 54.652 0.479 RESID 32 (A): CB 18.443 18.443 18.846 -0.403 RESID 32 (A): H 9.561 9.561 8.885 0.676 RESID 33 (D): N 114.354 114.354 116.965 -2.611 RESID 33 (D): HA 4.406 4.406 4.606 -0.200 RESID 33 (D): C 177.251 177.251 177.320 -0.069 RESID 33 (D): CA 53.385 53.385 54.166 -0.781 RESID 33 (D): CB 40.030 40.030 40.409 -0.379 RESID 33 (D): H 7.722 7.722 7.884 -0.162 RESID 34 (G): N 108.394 108.394 107.756 0.638 RESID 34 (G): C 174.171 174.171 174.214 -0.043 RESID 34 (G): CA 44.757 44.757 44.749 0.007 RESID 34 (G): H 8.201 8.201 7.812 0.389 RESID 35 (K): N 122.230 122.230 121.835 0.395 RESID 35 (K): HA 4.052 4.052 4.254 -0.202 RESID 35 (K): C 176.470 176.470 176.572 -0.102 RESID 35 (K): CA 57.317 57.317 56.209 1.108 RESID 35 (K): CB 32.867 32.867 32.947 -0.080 RESID 35 (K): H 7.893 7.893 8.019 -0.126 RESID 36 (V): N 126.791 126.791 125.299 1.492 RESID 36 (V): HA 4.348 4.348 4.166 0.182 RESID 36 (V): C 177.051 177.051 175.532 1.519 RESID 36 (V): CA 62.220 62.220 63.262 -1.042 RESID 36 (V): CB 32.428 32.428 32.882 -0.454 RESID 36 (V): H 8.554 8.554 8.287 0.267 RESID 37 (F): N 123.931 123.931 125.978 -2.047 RESID 37 (F): HA 5.012 5.012 4.778 0.234 RESID 37 (F): C 174.494 174.494 175.317 -0.823 RESID 37 (F): CA 56.066 56.066 56.497 -0.431 RESID 37 (F): CB 40.607 40.607 41.837 -1.230 RESID 37 (F): H 8.161 8.161 8.449 -0.288 RESID 38 (D): N 118.725 118.725 121.678 -2.953 RESID 38 (D): HA 4.724 4.724 4.605 0.119 RESID 38 (D): C 174.312 174.312 175.685 -1.373 RESID 38 (D): CA 54.803 54.803 55.700 -0.897 RESID 38 (D): CB 44.024 44.024 41.541 2.483 RESID 38 (D): H 6.619 6.619 8.682 -2.063 RESID 39 (S): N 118.390 118.390 120.478 -2.088 RESID 39 (S): HA 4.612 4.612 4.897 -0.285 RESID 39 (S): C 174.710 174.710 174.430 0.280 RESID 39 (S): CA 56.661 56.661 56.512 0.149 RESID 39 (S): CB 64.577 64.577 65.959 -1.382 RESID 39 (S): H 8.027 8.027 8.380 -0.353 RESID 40 (S): N 123.658 123.658 118.315 5.343 RESID 40 (S): HA 4.190 4.190 4.255 -0.065 RESID 40 (S): C 176.725 176.725 175.975 0.750 RESID 40 (S): CA 60.977 60.977 60.420 0.557 RESID 40 (S): CB 61.868 61.868 63.332 -1.464 RESID 40 (S): H 8.106 8.106 8.482 -0.376 RESID 41 (R): N 123.343 123.343 120.847 2.496 RESID 41 (R): HA 3.540 3.540 3.291 0.249 RESID 41 (R): C 179.389 179.389 178.751 0.638 RESID 41 (R): CA 59.159 59.159 58.408 0.751 RESID 41 (R): CB 29.044 29.044 29.173 -0.129 RESID 41 (R): H 7.698 7.698 7.821 -0.123 RESID 42 (T): N 111.923 111.923 114.368 -2.445 RESID 42 (T): HA 3.912 3.912 4.055 -0.143 RESID 42 (T): C 175.726 175.726 175.344 0.382 RESID 42 (T): CA 64.426 64.426 64.769 -0.343 RESID 42 (T): CB 68.193 68.193 68.316 -0.123 RESID 42 (T): H 7.216 7.216 7.773 -0.557 RESID 43 (R): N 118.233 118.233 119.230 -0.997 RESID 43 (R): HA 4.323 4.323 4.488 -0.165 RESID 43 (R): C 177.438 177.438 176.421 1.017 RESID 43 (R): CA 57.424 57.424 55.152 2.272 RESID 43 (R): CB 31.451 31.451 30.280 1.171 RESID 43 (R): H 7.059 7.059 7.145 -0.086 RESID 44 (G): N 106.057 106.057 109.047 -2.990 RESID 44 (G): C 173.575 173.575 174.991 -1.416 RESID 44 (G): CA 45.915 45.915 46.262 -0.347 RESID 44 (G): H 7.674 7.674 8.045 -0.371 RESID 45 (K): N 118.236 118.236 120.206 -1.970 RESID 45 (K): HA 4.926 4.926 4.795 0.131 RESID 45 (K): C 172.669 172.669 174.291 -1.622 RESID 45 (K): CA 53.059 53.059 53.499 -0.441 RESID 45 (K): CB 34.860 34.860 33.383 1.477 RESID 45 (K): H 7.296 7.296 8.338 -1.042 RESID 46 (P): HA 3.915 3.915 4.316 -0.401 RESID 46 (P): C 174.215 174.215 175.991 -1.776 RESID 46 (P): CA 62.586 62.586 62.434 0.152 RESID 46 (P): CB 32.569 32.569 32.158 0.411 RESID 47 (F): N 123.712 123.712 124.867 -1.155 RESID 47 (F): HA 4.851 4.851 4.774 0.077 RESID 47 (F): C 172.892 172.892 173.616 -0.724 RESID 47 (F): CA 56.991 56.991 56.203 0.788 RESID 47 (F): CB 43.021 43.021 41.575 1.446 RESID 47 (F): H 9.201 9.201 8.863 0.338 RESID 48 (R): N 125.619 125.619 126.501 -0.882 RESID 48 (R): HA 5.456 5.456 5.274 0.182 RESID 48 (R): C 174.532 174.532 174.439 0.093 RESID 48 (R): CA 53.663 53.663 53.980 -0.317 RESID 48 (R): CB 33.693 33.693 31.919 1.774 RESID 48 (R): H 7.440 7.440 8.232 -0.792 RESID 49 (F): N 117.234 117.234 118.346 -1.112 RESID 49 (F): HA 4.659 4.659 4.758 -0.099 RESID 49 (F): C 171.727 171.727 173.147 -1.420 RESID 49 (F): CA 55.946 55.946 56.416 -0.471 RESID 49 (F): CB 41.513 41.513 40.882 0.631 RESID 49 (F): H 8.304 8.304 8.472 -0.168 RESID 50 (T): N 119.365 119.365 117.651 1.714 RESID 50 (T): HA 4.334 4.334 4.587 -0.253 RESID 50 (T): C 174.289 174.289 175.047 -0.758 RESID 50 (T): CA 62.216 62.216 62.334 -0.117 RESID 50 (T): CB 67.757 67.757 68.882 -1.125 RESID 50 (T): H 8.734 8.734 8.493 0.241 RESID 51 (V): N 130.756 130.756 128.417 2.339 RESID 51 (V): HA 3.708 3.708 3.866 -0.158 RESID 51 (V): C 177.542 177.542 176.095 1.447 RESID 51 (V): CA 64.419 64.419 64.697 -0.278 RESID 51 (V): CB 31.663 31.663 30.382 1.281 RESID 51 (V): H 8.907 8.907 8.464 0.443 RESID 52 (G): N 116.129 116.129 114.651 1.478 RESID 52 (G): C 175.147 175.147 174.535 0.612 RESID 52 (G): CA 46.250 46.250 44.606 1.644 RESID 52 (G): H 9.582 9.582 8.417 1.165 RESID 53 (R): N 117.920 117.920 121.303 -3.383 RESID 53 (R): HA 4.619 4.619 4.495 0.124 RESID 53 (R): C 176.286 176.286 177.720 -1.434 RESID 53 (R): CA 54.222 54.222 55.542 -1.320 RESID 53 (R): CB 31.656 31.656 30.979 0.677 RESID 53 (R): H 7.971 7.971 8.172 -0.201 RESID 54 (G): N 112.121 112.121 108.649 3.472 RESID 54 (G): C 175.719 175.719 174.703 1.016 RESID 54 (G): CA 46.711 46.711 45.215 1.496 RESID 54 (G): H 8.908 8.908 8.746 0.162 RESID 55 (E): N 119.450 119.450 118.913 0.537 RESID 55 (E): HA 4.110 4.110 4.343 -0.233 RESID 55 (E): C 175.466 175.466 176.645 -1.179 RESID 55 (E): CA 57.513 57.513 57.138 0.375 RESID 55 (E): CB 30.838 30.838 29.986 0.852 RESID 55 (E): H 9.254 9.254 8.615 0.639 RESID 56 (V): N 108.923 108.923 115.267 -6.344 RESID 56 (V): HA 4.179 4.179 4.481 -0.302 RESID 56 (V): C 175.156 175.156 174.806 0.350 RESID 56 (V): CA 57.578 57.578 60.359 -2.781 RESID 56 (V): CB 35.813 35.813 33.449 2.364 RESID 56 (V): H 6.826 6.826 7.370 -0.544 RESID 57 (I): N 111.592 111.592 113.433 -1.841 RESID 57 (I): HA 3.800 3.800 4.325 -0.525 RESID 57 (I): C 177.148 177.148 176.939 0.209 RESID 57 (I): CA 61.852 61.852 60.299 1.553 RESID 57 (I): CB 38.236 38.236 39.294 -1.058 RESID 57 (I): H 7.224 7.224 8.012 -0.788 RESID 58 (R): N 124.810 124.810 123.133 1.677 RESID 58 (R): HA 4.074 4.074 3.932 0.142 RESID 58 (R): C 178.934 178.934 178.787 0.147 RESID 58 (R): CA 59.827 59.827 58.809 1.018 RESID 58 (R): CB 30.907 30.907 29.086 1.821 RESID 58 (R): H 8.722 8.722 8.642 0.080 RESID 59 (G): N 101.886 101.886 107.459 -5.573 RESID 59 (G): C 175.368 175.368 176.135 -0.767 RESID 59 (G): CA 47.926 47.926 47.198 0.728 RESID 59 (G): H 9.330 9.330 8.443 0.887 RESID 60 (W): N 119.582 119.582 121.360 -1.778 RESID 60 (W): HA 4.329 4.329 4.495 -0.166 RESID 60 (W): C 177.247 177.247 178.653 -1.406 RESID 60 (W): CA 59.463 59.463 59.265 0.198 RESID 60 (W): CB 29.228 29.228 28.681 0.547 RESID 60 (W): H 7.419 7.419 7.884 -0.465 RESID 61 (D): N 121.099 121.099 119.402 1.697 RESID 61 (D): HA 4.727 4.727 4.540 0.187 RESID 61 (D): C 178.796 178.796 179.196 -0.400 RESID 61 (D): CA 58.373 58.373 57.864 0.509 RESID 61 (D): CB 41.372 41.372 40.559 0.813 RESID 61 (D): H 7.361 7.361 8.283 -0.922 RESID 62 (E): N 113.092 113.092 119.090 -5.998 RESID 62 (E): HA 4.181 4.181 4.157 0.024 RESID 62 (E): C 179.414 179.414 179.257 0.157 RESID 62 (E): CA 58.466 58.466 58.908 -0.442 RESID 62 (E): CB 30.332 30.332 29.660 0.672 RESID 62 (E): H 8.347 8.347 8.178 0.169 RESID 63 (G): N 108.077 108.077 108.565 -0.488 RESID 63 (G): C 175.101 175.101 176.964 -1.863 RESID 63 (G): CA 47.121 47.121 47.224 -0.103 RESID 63 (G): H 7.896 7.896 8.801 -0.905 RESID 64 (V): N 120.637 120.637 122.598 -1.961 RESID 64 (V): HA 3.760 3.760 3.799 -0.039 RESID 64 (V): C 177.196 177.196 178.162 -0.966 RESID 64 (V): CA 65.704 65.704 65.617 0.087 RESID 64 (V): CB 31.000 31.000 31.896 -0.896 RESID 64 (V): H 8.816 8.816 8.431 0.385 RESID 65 (A): N 116.848 116.848 122.372 -5.524 RESID 65 (A): HA 4.177 4.177 4.187 -0.010 RESID 65 (A): C 177.710 177.710 178.609 -0.899 RESID 65 (A): CA 54.165 54.165 54.536 -0.371 RESID 65 (A): CB 18.466 18.466 18.948 -0.482 RESID 65 (A): H 6.552 6.552 7.667 -1.115 RESID 66 (Q): N 112.649 112.649 115.671 -3.022 RESID 66 (Q): HA 4.334 4.334 4.459 -0.125 RESID 66 (Q): C 175.697 175.697 175.628 0.069 RESID 66 (Q): CA 55.488 55.488 55.382 0.106 RESID 66 (Q): CB 30.108 30.108 28.999 1.109 RESID 66 (Q): H 7.134 7.134 7.748 -0.614 RESID 67 (M): N 122.493 122.493 119.332 3.161 RESID 67 (M): HA 4.816 4.816 4.758 0.058 RESID 67 (M): C 171.954 171.954 174.848 -2.894 RESID 67 (M): CA 55.001 55.001 54.747 0.254 RESID 67 (M): CB 35.886 35.886 35.583 0.303 RESID 67 (M): H 7.851 7.851 7.631 0.220 RESID 68 (S): N 107.708 107.708 115.139 -7.431 RESID 68 (S): HA 4.885 4.885 4.444 0.441 RESID 68 (S): C 176.173 176.173 174.387 1.786 RESID 68 (S): CA 54.627 54.627 55.995 -1.368 RESID 68 (S): CB 65.918 65.918 65.052 0.866 RESID 68 (S): H 8.108 8.108 8.252 -0.144 RESID 69 (V): N 120.074 120.074 122.873 -2.799 RESID 69 (V): HA 3.067 3.067 3.549 -0.482 RESID 69 (V): C 176.552 176.552 176.731 -0.179 RESID 69 (V): CA 67.002 67.002 65.371 1.631 RESID 69 (V): CB 31.681 31.681 30.221 1.460 RESID 69 (V): H 7.515 7.515 8.274 -0.759 RESID 70 (G): N 116.701 116.701 114.309 2.392 RESID 70 (G): C 173.809 173.809 173.419 0.390 RESID 70 (G): CA 44.335 44.335 45.149 -0.814 RESID 70 (G): H 8.870 8.870 8.541 0.329 RESID 71 (Q): N 123.501 123.501 119.709 3.792 RESID 71 (Q): HA 4.121 4.121 4.816 -0.695 RESID 71 (Q): C 174.178 174.178 173.864 0.314 RESID 71 (Q): CA 55.600 55.600 54.600 1.000 RESID 71 (Q): CB 30.488 30.488 32.453 -1.965 RESID 71 (Q): H 8.669 8.669 7.964 0.705 RESID 72 (R): N 124.017 124.017 123.086 0.931 RESID 72 (R): HA 5.578 5.578 5.301 0.277 RESID 72 (R): C 175.528 175.528 173.951 1.577 RESID 72 (R): CA 53.827 53.827 54.764 -0.937 RESID 72 (R): CB 33.646 33.646 34.190 -0.544 RESID 72 (R): H 8.636 8.636 8.734 -0.098 RESID 73 (A): N 130.252 130.252 127.762 2.490 RESID 73 (A): HA 5.175 5.175 5.100 0.075 RESID 73 (A): C 174.432 174.432 174.776 -0.344 RESID 73 (A): CA 50.938 50.938 51.156 -0.218 RESID 73 (A): CB 23.525 23.525 23.415 0.110 RESID 73 (A): H 9.802 9.802 9.319 0.483 RESID 74 (K): N 119.717 119.717 118.946 0.771 RESID 74 (K): HA 5.356 5.356 4.703 0.653 RESID 74 (K): C 175.189 175.189 175.476 -0.287 RESID 74 (K): CA 54.725 54.725 55.339 -0.614 RESID 74 (K): CB 33.942 33.942 33.815 0.127 RESID 74 (K): H 9.201 9.201 8.358 0.843 RESID 75 (L): N 125.450 125.450 128.549 -3.099 RESID 75 (L): HA 5.272 5.272 5.001 0.271 RESID 75 (L): C 176.418 176.418 174.938 1.480 RESID 75 (L): CA 53.268 53.268 53.804 -0.536 RESID 75 (L): CB 43.546 43.546 43.703 -0.157 RESID 75 (L): H 9.574 9.574 8.668 0.906 RESID 76 (V): N 126.441 126.441 128.084 -1.643 RESID 76 (V): HA 4.704 4.704 5.023 -0.319 RESID 76 (V): C 177.045 177.045 174.640 2.405 RESID 76 (V): CA 62.353 62.353 59.681 2.672 RESID 76 (V): CB 32.334 32.334 32.554 -0.220 RESID 76 (V): H 9.124 9.124 8.833 0.291 RESID 77 (C): N 126.617 126.617 126.400 0.217 RESID 77 (C): HA 4.996 4.996 5.470 -0.474 RESID 77 (C): C 173.221 173.221 173.668 -0.447 RESID 77 (C): CA 57.753 57.753 55.029 2.724 RESID 77 (C): CB 29.787 29.787 31.174 -1.387 RESID 77 (C): H 9.649 9.649 8.822 0.827 RESID 78 (S): N 120.981 120.981 116.310 4.671 RESID 78 (S): HA 4.658 4.658 4.718 -0.060 RESID 78 (S): C 172.804 172.804 174.414 -1.610 RESID 78 (S): CA 58.055 58.055 56.359 1.696 RESID 78 (S): CB 62.088 62.088 63.680 -1.592 RESID 78 (S): H 8.649 8.649 8.328 0.321 RESID 79 (P): HA 4.387 4.387 4.294 0.093 RESID 79 (P): C 179.963 179.963 177.643 2.320 RESID 79 (P): CA 66.459 66.459 64.999 1.460 RESID 79 (P): CB 31.261 31.261 31.659 -0.398 RESID 80 (D): N 115.842 115.842 118.010 -2.168 RESID 80 (D): HA 4.361 4.361 4.433 -0.072 RESID 80 (D): C 176.421 176.421 176.447 -0.026 RESID 80 (D): CA 56.142 56.142 56.703 -0.561 RESID 80 (D): CB 39.358 39.358 40.210 -0.852 RESID 80 (D): H 8.806 8.806 8.680 0.126 RESID 81 (Y): N 122.100 122.100 117.155 4.945 RESID 81 (Y): HA 4.338 4.338 4.542 -0.204 RESID 81 (Y): C 173.349 173.349 173.355 -0.006 RESID 81 (Y): CA 57.877 57.877 56.396 1.481 RESID 81 (Y): CB 38.114 38.114 38.982 -0.868 RESID 81 (Y): H 8.176 8.176 7.542 0.634 RESID 82 (A): N 125.509 125.509 120.920 4.589 RESID 82 (A): HA 4.376 4.376 4.356 0.020 RESID 82 (A): C 175.937 175.937 175.822 0.115 RESID 82 (A): CA 52.187 52.187 51.094 1.093 RESID 82 (A): CB 18.889 18.889 20.293 -1.404 RESID 82 (A): H 7.762 7.762 7.443 0.319 RESID 83 (Y): N 122.420 122.420 117.639 4.781 RESID 83 (Y): HA 4.533 4.533 4.713 -0.180 RESID 83 (Y): C 176.565 176.565 176.366 0.199 RESID 83 (Y): CA 59.098 59.098 55.145 3.953 RESID 83 (Y): CB 38.043 38.043 36.525 1.518 RESID 83 (Y): H 9.456 9.456 7.690 1.766 RESID 84 (G): N 108.224 108.224 108.895 -0.671 RESID 84 (G): C 175.473 175.473 175.230 0.243 RESID 84 (G): CA 46.650 46.650 46.206 0.444 RESID 84 (G): H 8.547 8.547 8.293 0.254 RESID 85 (S): HA 4.160 4.160 4.152 0.008 RESID 85 (S): C 176.922 176.922 176.530 0.392 RESID 85 (S): CA 60.148 60.148 60.956 -0.808 RESID 85 (S): CB 62.896 62.896 62.812 0.083 RESID 86 (R): N 120.244 120.244 123.693 -3.449 RESID 86 (R): HA 4.182 4.182 4.094 0.088 RESID 86 (R): C 179.197 179.197 177.530 1.667 RESID 86 (R): CA 57.775 57.775 56.773 1.002 RESID 86 (R): CB 31.076 31.076 30.214 0.862 RESID 86 (R): H 8.271 8.271 8.124 0.147 RESID 87 (G): N 103.692 103.692 107.451 -3.759 RESID 87 (G): C 171.392 171.392 173.616 -2.224 RESID 87 (G): CA 44.843 44.843 45.008 -0.165 RESID 87 (G): H 7.310 7.310 7.553 -0.243 RESID 88 (H): N 121.475 121.475 117.642 3.833 RESID 88 (H): HA 5.031 5.031 4.956 0.075 RESID 88 (H): C 172.580 172.580 173.069 -0.489 RESID 88 (H): CA 52.993 52.993 54.668 -1.675 RESID 88 (H): CB 32.780 32.780 32.961 -0.181 RESID 88 (H): H 8.710 8.710 8.169 0.541 RESID 89 (P): HA 4.089 4.089 4.472 -0.383 RESID 89 (P): CA 65.056 65.056 64.237 0.819 RESID 89 (P): CB 31.815 31.815 31.221 0.594 RESID 90 (G): C 174.040 174.040 174.116 -0.076 RESID 90 (G): CA 45.182 45.182 45.533 -0.351 RESID 91 (V): N 119.243 119.243 117.908 1.335 RESID 91 (V): HA 4.118 4.118 4.676 -0.558 RESID 91 (V): C 174.478 174.478 174.960 -0.482 RESID 91 (V): CA 64.294 64.294 62.310 1.984 RESID 91 (V): CB 35.916 35.916 34.791 1.125 RESID 91 (V): H 8.206 8.206 7.712 0.494 RESID 92 (I): N 119.119 119.119 118.746 0.373 RESID 92 (I): HA 4.466 4.466 4.652 -0.186 RESID 92 (I): C 174.440 174.440 173.668 0.772 RESID 92 (I): CA 56.215 56.215 57.919 -1.704 RESID 92 (I): CB 40.820 40.820 41.195 -0.375 RESID 92 (I): H 8.366 8.366 7.923 0.443 RESID 93 (P): HA 4.676 4.676 4.758 -0.082 RESID 93 (P): CA 62.002 62.002 61.146 0.856 RESID 93 (P): CB 31.192 31.192 31.290 -0.098 RESID 94 (P): HA 3.691 3.691 4.256 -0.565 RESID 94 (P): C 176.019 176.019 175.998 0.021 RESID 94 (P): CA 63.639 63.639 63.024 0.615 RESID 94 (P): CB 33.189 33.189 31.283 1.906 RESID 95 (N): N 116.901 116.901 117.802 -0.901 RESID 95 (N): HA 3.885 3.885 4.233 -0.348 RESID 95 (N): C 173.385 173.385 173.539 -0.154 RESID 95 (N): CA 54.406 54.406 54.394 0.012 RESID 95 (N): CB 37.300 37.300 36.248 1.052 RESID 95 (N): H 8.160 8.160 8.625 -0.465 RESID 96 (A): N 121.349 121.349 122.067 -0.718 RESID 96 (A): HA 4.340 4.340 4.626 -0.286 RESID 96 (A): C 177.043 177.043 176.239 0.804 RESID 96 (A): CA 52.634 52.634 50.774 1.860 RESID 96 (A): CB 20.669 20.669 22.183 -1.514 RESID 96 (A): H 7.767 7.767 7.377 0.390 RESID 97 (T): N 121.606 121.606 117.049 4.557 RESID 97 (T): HA 4.594 4.594 4.146 0.448 RESID 97 (T): C 175.012 175.012 174.341 0.671 RESID 97 (T): CA 63.269 63.269 64.479 -1.210 RESID 97 (T): CB 69.280 69.280 68.823 0.457 RESID 97 (T): H 8.451 8.451 8.314 0.137 RESID 98 (L): N 128.165 128.165 126.462 1.703 RESID 98 (L): HA 4.839 4.839 4.409 0.430 RESID 98 (L): C 175.060 175.060 175.082 -0.022 RESID 98 (L): CA 53.303 53.303 53.415 -0.112 RESID 98 (L): CB 45.999 45.999 44.480 1.519 RESID 98 (L): H 8.568 8.568 8.455 0.113 RESID 99 (T): N 117.629 117.629 118.165 -0.536 RESID 99 (T): HA 5.217 5.217 4.714 0.503 RESID 99 (T): C 173.189 173.189 173.635 -0.446 RESID 99 (T): CA 61.960 61.960 61.316 0.644 RESID 99 (T): CB 69.970 69.970 69.037 0.933 RESID 99 (T): H 8.275 8.275 8.137 0.138 RESID 100 (F): N 123.058 123.058 126.386 -3.328 RESID 100 (F): HA 5.602 5.602 5.108 0.494 RESID 100 (F): C 173.902 173.902 176.193 -2.291 RESID 100 (F): CA 55.638 55.638 54.798 0.840 RESID 100 (F): CB 42.687 42.687 40.133 2.554 RESID 100 (F): H 9.451 9.451 8.943 0.508 RESID 101 (D): N 125.593 125.593 125.975 -0.382 RESID 101 (D): HA 5.063 5.063 4.974 0.089 RESID 101 (D): C 176.641 176.641 176.123 0.518 RESID 101 (D): CA 53.325 53.325 55.395 -2.071 RESID 101 (D): CB 41.970 41.970 41.277 0.693 RESID 101 (D): H 8.813 8.813 9.226 -0.413 RESID 102 (V): N 127.441 127.441 125.389 2.052 RESID 102 (V): HA 5.001 5.001 4.957 0.044 RESID 102 (V): C 172.994 172.994 174.829 -1.835 RESID 102 (V): CA 61.143 61.143 60.755 0.388 RESID 102 (V): CB 35.199 35.199 33.689 1.510 RESID 102 (V): H 9.562 9.562 8.747 0.815 RESID 103 (E): N 127.690 127.690 127.275 0.415 RESID 103 (E): HA 5.294 5.294 5.160 0.134 RESID 103 (E): C 175.255 175.255 175.066 0.189 RESID 103 (E): CA 53.860 53.860 54.519 -0.659 RESID 103 (E): CB 33.796 33.796 33.564 0.232 RESID 103 (E): H 9.073 9.073 8.793 0.280 RESID 104 (L): N 127.496 127.496 128.245 -0.749 RESID 104 (L): HA 4.649 4.649 4.197 0.452 RESID 104 (L): C 174.583 174.583 175.772 -1.189 RESID 104 (L): CA 54.245 54.245 55.807 -1.562 RESID 104 (L): CB 41.304 41.304 41.891 -0.587 RESID 104 (L): H 8.392 8.392 8.868 -0.476 RESID 105 (L): N 129.426 129.426 128.571 0.855 RESID 105 (L): HA 4.190 4.190 4.459 -0.269 RESID 105 (L): C 177.789 177.789 176.298 1.491 RESID 105 (L): CA 57.198 57.198 55.362 1.836 RESID 105 (L): CB 42.676 42.676 43.764 -1.089 RESID 105 (L): H 9.122 9.122 8.942 0.180 RESID 106 (R): N 111.747 111.747 114.920 -3.173 RESID 106 (R): HA 4.344 4.344 4.527 -0.183 RESID 106 (R): C 172.331 172.331 173.568 -1.237 RESID 106 (R): CA 55.556 55.556 55.267 0.289 RESID 106 (R): CB 33.157 33.157 32.591 0.566 RESID 106 (R): H 7.540 7.540 7.787 -0.247 RESID 107 (V): N 119.614 119.614 120.201 -0.587 RESID 107 (V): HA 4.839 4.839 4.220 0.619 RESID 107 (V): C 175.030 175.030 174.877 0.153 RESID 107 (V): CA 60.719 60.719 61.168 -0.449 RESID 107 (V): CB 34.091 34.091 34.490 -0.399 RESID 107 (V): H 8.075 8.075 8.505 -0.430 N HA C CA CB H RESID 3 (V): -1.088 0.081 -0.274 -1.322 0.478 0.259 RESID 4 (Q): -0.506 -0.224 0.431 0.107 -1.344 -0.523 RESID 5 (V): 1.647 -0.558 0.943 1.909 -1.153 0.085 RESID 6 (V): -0.336 -0.091 0.572 0.391 1.355 0.419 RESID 7 (T): 1.405 -0.212 -0.579 2.202 -0.174 0.271 RESID 8 (L): 1.880 -0.122 0.101 0.251 -0.144 0.500 RESID 9 (A): 1.590 -0.195 -0.143 0.958 0.526 0.174 RESID 10 (A): -0.976 -0.151 1.823 0.706 0.196 -0.084 RESID 11 (G): -1.639 ----- -1.220 -1.080 ----- 0.404 RESID 12 (D): -3.069 -0.352 0.347 0.112 -1.792 0.044 RESID 13 (E): 0.275 -0.346 -0.657 0.353 0.114 0.544 RESID 14 (A): -1.275 0.005 0.241 0.832 1.766 0.257 RESID 15 (T): 4.505 -0.480 -0.612 -1.053 -1.004 2.431 RESID 16 (Y): -2.270 0.227 -2.104 -1.064 -0.950 -0.137 RESID 17 (P): ----- -0.048 -0.570 -0.186 -0.904 ----- RESID 18 (K): -1.482 0.150 -0.786 -2.061 0.056 0.068 RESID 19 (A): -5.901 -0.446 1.040 0.289 -0.308 -0.316 RESID 20 (G): -2.789 ----- ----- 0.406 ----- 0.035 RESID 21 (Q): 0.523 -0.018 -1.061 0.817 -1.544 0.105 RESID 22 (V): -0.285 0.110 0.747 -0.985 1.228 0.269 RESID 23 (A): -2.041 -0.275 -0.692 0.405 -1.925 -0.542 RESID 24 (V): -0.218 -0.124 1.268 0.624 -1.762 -0.604 RESID 25 (V): -3.125 0.948 2.008 -1.140 -0.138 0.626 RESID 26 (H): -1.167 0.596 1.839 0.198 3.327 -0.152 RESID 27 (Y): -5.026 0.740 -0.368 0.678 3.953 1.760 RESID 28 (T): -4.439 -0.038 -0.463 1.848 0.916 -0.124 RESID 29 (G): 4.109 ----- -1.836 0.085 ----- 0.779 RESID 30 (T): 1.339 0.344 1.760 -2.470 -0.161 1.494 RESID 31 (L): -2.299 0.108 1.693 1.018 -1.099 -0.255 RESID 32 (A): -0.295 0.054 0.374 0.479 -0.403 0.676 RESID 33 (D): -2.611 -0.200 -0.069 -0.781 -0.379 -0.162 RESID 34 (G): 0.638 ----- -0.043 0.007 ----- 0.389 RESID 35 (K): 0.395 -0.202 -0.102 1.108 -0.080 -0.126 RESID 36 (V): 1.492 0.182 1.519 -1.042 -0.454 0.267 RESID 37 (F): -2.047 0.234 -0.823 -0.431 -1.230 -0.288 RESID 38 (D): -2.953 0.119 -1.373 -0.897 2.483 -2.063 RESID 39 (S): -2.088 -0.285 0.280 0.149 -1.382 -0.353 RESID 40 (S): 5.343 -0.065 0.750 0.557 -1.464 -0.376 RESID 41 (R): 2.496 0.249 0.638 0.751 -0.129 -0.123 RESID 42 (T): -2.445 -0.143 0.382 -0.343 -0.123 -0.557 RESID 43 (R): -0.997 -0.165 1.017 2.272 1.171 -0.086 RESID 44 (G): -2.990 ----- -1.416 -0.347 ----- -0.371 RESID 45 (K): -1.970 0.131 -1.622 -0.441 1.477 -1.042 RESID 46 (P): ----- -0.401 -1.776 0.152 0.411 ----- RESID 47 (F): -1.155 0.077 -0.724 0.788 1.446 0.338 RESID 48 (R): -0.882 0.182 0.093 -0.317 1.774 -0.792 RESID 49 (F): -1.112 -0.099 -1.420 -0.471 0.631 -0.168 RESID 50 (T): 1.714 -0.253 -0.758 -0.117 -1.125 0.241 RESID 51 (V): 2.339 -0.158 1.447 -0.278 1.281 0.443 RESID 52 (G): 1.478 ----- 0.612 1.644 ----- 1.165 RESID 53 (R): -3.383 0.124 -1.434 -1.320 0.677 -0.201 RESID 54 (G): 3.472 ----- 1.016 1.496 ----- 0.162 RESID 55 (E): 0.537 -0.233 -1.179 0.375 0.852 0.639 RESID 56 (V): -6.344 -0.302 0.350 -2.781 2.364 -0.544 RESID 57 (I): -1.841 -0.525 0.209 1.553 -1.058 -0.788 RESID 58 (R): 1.677 0.142 0.147 1.018 1.821 0.080 RESID 59 (G): -5.573 ----- -0.767 0.728 ----- 0.887 RESID 60 (W): -1.778 -0.166 -1.406 0.198 0.547 -0.465 RESID 61 (D): 1.697 0.187 -0.400 0.509 0.813 -0.922 RESID 62 (E): -5.998 0.024 0.157 -0.442 0.672 0.169 RESID 63 (G): -0.488 ----- -1.863 -0.103 ----- -0.905 RESID 64 (V): -1.961 -0.039 -0.966 0.087 -0.896 0.385 RESID 65 (A): -5.524 -0.010 -0.899 -0.371 -0.482 -1.115 RESID 66 (Q): -3.022 -0.125 0.069 0.106 1.109 -0.614 RESID 67 (M): 3.161 0.058 -2.894 0.254 0.303 0.220 RESID 68 (S): -7.431 0.441 1.786 -1.368 0.866 -0.144 RESID 69 (V): -2.799 -0.482 -0.179 1.631 1.460 -0.759 RESID 70 (G): 2.392 ----- 0.390 -0.814 ----- 0.329 RESID 71 (Q): 3.792 -0.695 0.314 1.000 -1.965 0.705 RESID 72 (R): 0.931 0.277 1.577 -0.937 -0.544 -0.098 RESID 73 (A): 2.490 0.075 -0.344 -0.218 0.110 0.483 RESID 74 (K): 0.771 0.653 -0.287 -0.614 0.127 0.843 RESID 75 (L): -3.099 0.271 1.480 -0.536 -0.157 0.906 RESID 76 (V): -1.643 -0.319 2.405 2.672 -0.220 0.291 RESID 77 (C): 0.217 -0.474 -0.447 2.724 -1.387 0.827 RESID 78 (S): 4.671 -0.060 -1.610 1.696 -1.592 0.321 RESID 79 (P): ----- 0.093 2.320 1.460 -0.398 ----- RESID 80 (D): -2.168 -0.072 -0.026 -0.561 -0.852 0.126 RESID 81 (Y): 4.945 -0.204 -0.006 1.481 -0.868 0.634 RESID 82 (A): 4.589 0.020 0.115 1.093 -1.404 0.319 RESID 83 (Y): 4.781 -0.180 0.199 3.953 1.518 1.766 RESID 84 (G): -0.671 ----- 0.243 0.444 ----- 0.254 RESID 85 (S): ----- 0.008 0.392 -0.808 0.083 ----- RESID 86 (R): -3.449 0.088 1.667 1.002 0.862 0.147 RESID 87 (G): -3.759 ----- -2.224 -0.165 ----- -0.243 RESID 88 (H): 3.833 0.075 -0.489 -1.675 -0.181 0.541 RESID 89 (P): ----- -0.383 ----- 0.819 0.594 ----- RESID 90 (G): ----- ----- -0.076 -0.351 ----- ----- RESID 91 (V): 1.335 -0.558 -0.482 1.984 1.125 0.494 RESID 92 (I): 0.373 -0.186 0.772 -1.704 -0.375 0.443 RESID 93 (P): ----- -0.082 ----- 0.856 -0.098 ----- RESID 94 (P): ----- -0.565 0.021 0.615 1.906 ----- RESID 95 (N): -0.901 -0.348 -0.154 0.012 1.052 -0.465 RESID 96 (A): -0.718 -0.286 0.804 1.860 -1.514 0.390 RESID 97 (T): 4.557 0.448 0.671 -1.210 0.457 0.137 RESID 98 (L): 1.703 0.430 -0.022 -0.112 1.519 0.113 RESID 99 (T): -0.536 0.503 -0.446 0.644 0.933 0.138 RESID 100 (F): -3.328 0.494 -2.291 0.840 2.554 0.508 RESID 101 (D): -0.382 0.089 0.518 -2.071 0.693 -0.413 RESID 102 (V): 2.052 0.044 -1.835 0.388 1.510 0.815 RESID 103 (E): 0.415 0.134 0.189 -0.659 0.232 0.280 RESID 104 (L): -0.749 0.452 -1.189 -1.562 -0.587 -0.476 RESID 105 (L): 0.855 -0.269 1.491 1.836 -1.089 0.180 RESID 106 (R): -3.173 -0.183 -1.237 0.289 0.566 -0.247 RESID 107 (V): -0.587 0.619 0.153 -0.449 -0.399 -0.430 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 97 Average Difference: 0.457 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 120 Average Difference: 0.016 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 103 Average Difference: 0.051 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 106 Average Difference: -0.194 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 92 Average Difference: -0.160 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 97 Average Difference: -0.108 +/- 0.638 ppm