For BMRB entry 25434: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 123.343 -0.054 RESID 5 (E): HA 4.534 4.534 4.150 0.384 RESID 5 (E): CA 63.240 63.240 57.059 6.181 RESID 5 (E): CB 32.225 32.225 30.078 2.147 RESID 5 (E): H 8.538 8.538 8.664 -0.126 RESID 6 (S): N 115.506 115.506 113.442 2.064 RESID 6 (S): HA 4.552 4.552 4.045 0.507 RESID 6 (S): CA 58.231 58.231 58.557 -0.326 RESID 6 (S): CB 64.028 64.028 62.990 1.038 RESID 6 (S): H 8.435 8.435 7.973 0.462 RESID 7 (Y): N 121.104 121.104 120.102 1.002 RESID 7 (Y): HA 4.742 4.742 4.826 -0.084 RESID 7 (Y): CA 57.611 57.611 56.387 1.224 RESID 7 (Y): CB 39.176 39.176 39.672 -0.496 RESID 7 (Y): H 8.137 8.137 7.244 0.893 RESID 8 (S): N 116.875 116.875 116.383 0.492 RESID 8 (S): HA 4.539 4.539 4.302 0.237 RESID 8 (S): CA 58.327 58.327 58.875 -0.548 RESID 8 (S): CB 63.958 63.958 63.050 0.908 RESID 8 (S): H 8.364 8.364 8.871 -0.507 RESID 9 (Q): N 120.999 120.999 117.869 3.130 RESID 9 (Q): HA 4.443 4.443 4.805 -0.362 RESID 9 (Q): CA 56.678 56.678 54.795 1.883 RESID 9 (Q): CB 30.372 30.372 30.482 -0.110 RESID 9 (Q): H 8.414 8.414 7.753 0.661 RESID 10 (Y): N 121.815 121.815 120.122 1.693 RESID 10 (Y): HA 4.974 4.974 5.082 -0.108 RESID 10 (Y): CA 56.383 56.383 56.378 0.005 RESID 10 (Y): CB 40.009 40.009 39.176 0.833 RESID 10 (Y): H 8.549 8.549 8.928 -0.379 RESID 11 (P): HA 4.616 4.616 4.447 0.169 RESID 11 (P): CA 61.999 61.999 62.851 -0.852 RESID 11 (P): CB 32.203 32.203 32.697 -0.494 RESID 12 (V): N 120.450 120.450 118.976 1.474 RESID 12 (V): HA 3.800 3.800 4.505 -0.705 RESID 12 (V): CA 60.457 60.457 60.146 0.311 RESID 12 (V): CB 32.251 32.251 32.447 -0.196 RESID 12 (V): H 8.074 8.074 8.347 -0.273 RESID 13 (P): HA 4.018 4.018 4.459 -0.441 RESID 13 (P): CA 63.180 63.180 62.702 0.478 RESID 13 (P): CB 32.632 32.632 32.531 0.101 RESID 14 (D): N 120.579 120.579 118.117 2.462 RESID 14 (D): HA 4.711 4.711 4.542 0.169 RESID 14 (D): CA 52.074 52.074 52.588 -0.514 RESID 14 (D): CB 41.050 41.050 43.602 -2.552 RESID 14 (D): H 8.148 8.148 8.087 0.061 RESID 15 (V): N 120.884 120.884 126.490 -5.606 RESID 15 (V): HA 2.170 2.170 2.046 0.124 RESID 15 (V): CA 62.769 62.769 64.039 -1.270 RESID 15 (V): CB 30.897 30.897 31.251 -0.354 RESID 15 (V): H 8.161 8.161 8.131 0.030 RESID 16 (S): N 116.885 116.885 115.141 1.744 RESID 16 (S): HA 4.294 4.294 4.288 0.006 RESID 16 (S): CA 61.011 61.011 60.129 0.882 RESID 16 (S): CB 63.004 63.004 62.493 0.511 RESID 16 (S): H 8.139 8.139 8.463 -0.324 RESID 17 (T): N 110.397 110.397 110.692 -0.295 RESID 17 (T): HA 4.558 4.558 4.485 0.073 RESID 17 (T): CA 61.987 61.987 61.500 0.487 RESID 17 (T): CB 70.459 70.459 69.862 0.597 RESID 17 (T): H 7.549 7.549 7.376 0.173 RESID 18 (Y): N 120.956 120.956 122.312 -1.356 RESID 18 (Y): HA 5.168 5.168 4.687 0.481 RESID 18 (Y): CA 54.823 54.823 56.240 -1.417 RESID 18 (Y): CB 37.740 37.740 39.825 -2.085 RESID 18 (Y): H 7.365 7.365 7.854 -0.489 RESID 19 (Q): N 119.670 119.670 119.151 0.519 RESID 19 (Q): HA 5.052 5.052 4.796 0.256 RESID 19 (Q): CA 54.386 54.386 54.406 -0.020 RESID 19 (Q): CB 31.447 31.447 31.506 -0.059 RESID 19 (Q): H 9.372 9.372 8.813 0.559 RESID 20 (Y): N 126.395 126.395 128.202 -1.807 RESID 20 (Y): HA 4.102 4.102 4.332 -0.230 RESID 20 (Y): CA 59.374 59.374 58.961 0.413 RESID 20 (Y): CB 39.026 39.026 38.868 0.158 RESID 20 (Y): H 9.433 9.433 9.048 0.385 RESID 21 (D): N 128.962 128.962 129.472 -0.510 RESID 21 (D): HA 4.880 4.880 4.825 0.055 RESID 21 (D): CA 52.333 52.333 53.089 -0.756 RESID 21 (D): CB 42.332 42.332 40.975 1.357 RESID 21 (D): H 8.128 8.128 8.180 -0.052 RESID 22 (E): N 124.636 124.636 121.470 3.166 RESID 22 (E): HA 3.798 3.798 3.706 0.092 RESID 22 (E): CA 58.633 58.633 58.445 0.188 RESID 22 (E): CB 29.712 29.712 28.851 0.861 RESID 22 (E): H 8.768 8.768 8.436 0.332 RESID 23 (T): N 112.402 112.402 113.095 -0.693 RESID 23 (T): HA 4.045 4.045 4.107 -0.062 RESID 23 (T): CA 65.526 65.526 64.327 1.199 RESID 23 (T): CB 68.434 68.434 69.057 -0.623 RESID 23 (T): H 8.031 8.031 8.118 -0.087 RESID 24 (S): N 113.712 113.712 112.785 0.927 RESID 24 (S): HA 4.327 4.327 4.570 -0.243 RESID 24 (S): CA 59.046 59.046 58.364 0.682 RESID 24 (S): CB 65.024 65.024 65.622 -0.598 RESID 24 (S): H 7.503 7.503 8.132 -0.629 RESID 25 (G): N 111.227 111.227 109.608 1.619 RESID 25 (G): CA 45.627 45.627 44.903 0.724 RESID 25 (G): H 8.304 8.304 7.798 0.506 RESID 26 (Y): N 117.907 117.907 118.580 -0.673 RESID 26 (Y): HA 5.387 5.387 4.765 0.622 RESID 26 (Y): CA 55.006 55.006 58.236 -3.230 RESID 26 (Y): CB 40.743 40.743 40.137 0.606 RESID 26 (Y): H 7.951 7.951 7.151 0.800 RESID 27 (Y): N 116.474 116.474 116.740 -0.266 RESID 27 (Y): HA 5.358 5.358 5.210 0.148 RESID 27 (Y): CA 58.243 58.243 57.447 0.797 RESID 27 (Y): CB 41.412 41.412 41.013 0.399 RESID 27 (Y): H 9.253 9.253 9.430 -0.177 RESID 28 (Y): N 122.756 122.756 122.454 0.302 RESID 28 (Y): HA 4.778 4.778 4.475 0.303 RESID 28 (Y): CA 56.983 56.983 55.716 1.267 RESID 28 (Y): CB 41.995 41.995 41.963 0.032 RESID 28 (Y): H 9.686 9.686 9.380 0.306 RESID 29 (D): N 125.994 125.994 125.906 0.088 RESID 29 (D): HA 4.752 4.752 4.348 0.404 RESID 29 (D): CA 49.202 49.202 50.426 -1.224 RESID 29 (D): CB 42.165 42.165 40.609 1.556 RESID 29 (D): H 7.954 7.954 8.124 -0.170 RESID 30 (P): HA 4.070 4.070 3.695 0.375 RESID 30 (P): CA 63.608 63.608 64.806 -1.198 RESID 30 (P): CB 32.592 32.592 31.619 0.973 RESID 31 (Q): N 115.244 115.244 116.976 -1.732 RESID 31 (Q): HA 4.232 4.232 4.096 0.136 RESID 31 (Q): CA 58.517 58.517 57.919 0.598 RESID 31 (Q): CB 29.305 29.305 28.893 0.412 RESID 31 (Q): H 7.989 7.989 8.004 -0.015 RESID 32 (T): N 104.641 104.641 109.460 -4.819 RESID 32 (T): HA 4.332 4.332 4.430 -0.098 RESID 32 (T): CA 61.768 61.768 62.459 -0.690 RESID 32 (T): CB 71.212 71.212 71.812 -0.600 RESID 32 (T): H 6.765 6.765 7.705 -0.940 RESID 33 (G): N 111.318 111.318 110.780 0.538 RESID 33 (G): CA 45.527 45.527 44.874 0.653 RESID 33 (G): H 8.439 8.439 8.134 0.305 RESID 34 (L): N 118.537 118.537 120.367 -1.830 RESID 34 (L): HA 4.601 4.601 4.399 0.202 RESID 34 (L): CA 54.021 54.021 54.295 -0.274 RESID 34 (L): CB 44.529 44.529 41.842 2.687 RESID 34 (L): H 7.422 7.422 7.577 -0.155 RESID 35 (Y): N 116.166 116.166 116.785 -0.619 RESID 35 (Y): HA 5.522 5.522 4.992 0.530 RESID 35 (Y): CA 57.246 57.246 57.100 0.146 RESID 35 (Y): CB 40.876 40.876 41.256 -0.380 RESID 35 (Y): H 8.692 8.692 8.505 0.187 RESID 36 (Y): N 121.442 121.442 123.788 -2.346 RESID 36 (Y): HA 4.956 4.956 4.488 0.468 RESID 36 (Y): CA 56.977 56.977 58.026 -1.048 RESID 36 (Y): CB 42.714 42.714 41.646 1.068 RESID 36 (Y): H 9.745 9.745 8.635 1.110 RESID 37 (D): N 127.129 127.129 123.477 3.652 RESID 37 (D): HA 5.241 5.241 5.169 0.072 RESID 37 (D): CA 49.282 49.282 49.773 -0.491 RESID 37 (D): CB 42.859 42.859 44.590 -1.730 RESID 37 (D): H 8.029 8.029 7.490 0.539 RESID 38 (P): HA 4.079 4.079 4.335 -0.256 RESID 38 (P): CA 63.729 63.729 64.494 -0.765 RESID 38 (P): CB 32.488 32.488 32.573 -0.085 RESID 39 (N): N 115.838 115.838 114.954 0.884 RESID 39 (N): HA 4.678 4.678 4.764 -0.086 RESID 39 (N): CA 55.719 55.719 54.103 1.616 RESID 39 (N): CB 38.987 38.987 40.531 -1.544 RESID 39 (N): H 8.232 8.232 8.854 -0.622 RESID 40 (S): N 112.476 112.476 116.765 -4.289 RESID 40 (S): HA 4.346 4.346 4.627 -0.281 RESID 40 (S): CA 58.832 58.832 57.416 1.416 RESID 40 (S): CB 64.576 64.576 63.930 0.646 RESID 40 (S): H 7.371 7.371 8.132 -0.761 RESID 41 (Q): N 114.329 114.329 122.405 -8.076 RESID 41 (Q): HA 3.780 3.780 4.120 -0.340 RESID 41 (Q): CA 58.162 58.162 56.589 1.573 RESID 41 (Q): CB 25.977 25.977 28.698 -2.721 RESID 41 (Q): H 8.203 8.203 8.615 -0.412 RESID 42 (Y): N 115.202 115.202 117.564 -2.362 RESID 42 (Y): HA 5.521 5.521 4.953 0.568 RESID 42 (Y): CA 56.636 56.636 56.557 0.079 RESID 42 (Y): CB 40.381 40.381 37.464 2.917 RESID 42 (Y): H 7.621 7.621 7.482 0.139 RESID 43 (Y): N 118.608 118.608 124.658 -6.050 RESID 43 (Y): HA 5.695 5.695 4.724 0.971 RESID 43 (Y): CA 57.321 57.321 58.804 -1.483 RESID 43 (Y): CB 41.858 41.858 39.552 2.306 RESID 43 (Y): H 9.724 9.724 9.028 0.696 RESID 44 (Y): N 121.727 121.727 123.240 -1.513 RESID 44 (Y): HA 5.182 5.182 4.795 0.387 RESID 44 (Y): CA 56.548 56.548 55.133 1.415 RESID 44 (Y): CB 42.263 42.263 39.554 2.709 RESID 44 (Y): H 9.594 9.594 9.401 0.193 RESID 45 (N): N 125.423 125.423 127.375 -1.952 RESID 45 (N): HA 5.005 5.005 4.573 0.432 RESID 45 (N): CA 50.920 50.920 51.334 -0.414 RESID 45 (N): CB 39.271 39.271 38.406 0.865 RESID 45 (N): H 8.244 8.244 8.834 -0.590 RESID 46 (A): N 126.039 126.039 128.749 -2.710 RESID 46 (A): HA 3.777 3.777 3.362 0.415 RESID 46 (A): CA 53.773 53.773 54.273 -0.500 RESID 46 (A): CB 19.155 19.155 18.258 0.897 RESID 46 (A): H 8.974 8.974 7.826 1.148 RESID 47 (Q): N 116.850 116.850 117.963 -1.113 RESID 47 (Q): HA 4.294 4.294 4.059 0.235 RESID 47 (Q): CA 58.628 58.628 58.427 0.201 RESID 47 (Q): CB 28.523 28.523 28.941 -0.418 RESID 47 (Q): H 8.349 8.349 8.461 -0.112 RESID 48 (S): N 111.872 111.872 112.079 -0.207 RESID 48 (S): HA 4.474 4.474 4.575 -0.101 RESID 48 (S): CA 57.580 57.580 58.362 -0.782 RESID 48 (S): CB 64.262 64.262 64.259 0.003 RESID 48 (S): H 7.544 7.544 7.841 -0.297 RESID 49 (Q): N 118.063 118.063 116.724 1.339 RESID 49 (Q): HA 3.721 3.721 4.244 -0.523 RESID 49 (Q): CA 57.175 57.175 57.005 0.170 RESID 49 (Q): CB 25.933 25.933 25.929 0.004 RESID 49 (Q): H 7.969 7.969 7.896 0.073 RESID 50 (Q): N 116.254 116.254 118.626 -2.372 RESID 50 (Q): HA 4.819 4.819 4.816 0.003 RESID 50 (Q): CA 54.501 54.501 54.898 -0.397 RESID 50 (Q): CB 33.410 33.410 31.711 1.699 RESID 50 (Q): H 7.180 7.180 7.914 -0.734 RESID 51 (Y): N 121.463 121.463 121.092 0.371 RESID 51 (Y): HA 5.680 5.680 5.654 0.026 RESID 51 (Y): CA 58.170 58.170 56.974 1.196 RESID 51 (Y): CB 40.066 40.066 39.675 0.391 RESID 51 (Y): H 8.931 8.931 9.002 -0.071 RESID 52 (L): N 122.429 122.429 123.119 -0.690 RESID 52 (L): HA 5.548 5.548 5.542 0.006 RESID 52 (L): CA 54.433 54.433 53.270 1.163 RESID 52 (L): CB 48.049 48.049 46.386 1.663 RESID 52 (L): H 9.726 9.726 9.229 0.497 RESID 53 (Y): N 117.639 117.639 114.538 3.101 RESID 53 (Y): HA 5.877 5.877 5.423 0.454 RESID 53 (Y): CA 55.717 55.717 55.973 -0.256 RESID 53 (Y): CB 42.127 42.127 41.723 0.404 RESID 53 (Y): H 9.533 9.533 9.087 0.446 RESID 54 (W): N 122.206 122.206 123.831 -1.625 RESID 54 (W): HA 4.506 4.506 3.953 0.553 RESID 54 (W): CA 56.813 56.813 56.538 0.275 RESID 54 (W): CB 30.348 30.348 30.168 0.180 RESID 54 (W): H 9.253 9.253 9.315 -0.062 RESID 55 (D): N 128.978 128.978 129.223 -0.245 RESID 55 (D): HA 4.695 4.695 4.608 0.087 RESID 55 (D): CA 51.883 51.883 52.429 -0.546 RESID 55 (D): CB 42.843 42.843 40.973 1.870 RESID 55 (D): H 8.031 8.031 7.402 0.629 RESID 56 (G): N 111.521 111.521 111.241 0.280 RESID 56 (G): CA 46.775 46.775 45.933 0.842 RESID 56 (G): H 8.548 8.548 8.080 0.468 RESID 57 (E): N 120.202 120.202 119.908 0.294 RESID 57 (E): HA 4.293 4.293 4.142 0.151 RESID 57 (E): CA 58.318 58.318 58.066 0.252 RESID 57 (E): CB 29.883 29.883 29.791 0.092 RESID 57 (E): H 8.188 8.188 8.133 0.055 RESID 58 (R): N 116.912 116.912 117.133 -0.221 RESID 58 (R): HA 4.131 4.131 4.385 -0.254 RESID 58 (R): CA 56.442 56.442 55.167 1.275 RESID 58 (R): CB 31.887 31.887 31.190 0.697 RESID 58 (R): H 7.636 7.636 7.422 0.214 RESID 59 (R): N 116.563 116.563 116.174 0.389 RESID 59 (R): HA 3.237 3.237 3.250 -0.013 RESID 59 (R): CA 56.732 56.732 56.974 -0.242 RESID 59 (R): CB 26.634 26.634 27.692 -1.058 RESID 59 (R): H 7.878 7.878 7.622 0.256 RESID 60 (T): N 109.170 109.170 110.822 -1.652 RESID 60 (T): HA 4.516 4.516 4.763 -0.247 RESID 60 (T): CA 60.050 60.050 59.984 0.066 RESID 60 (T): CB 69.758 69.758 72.121 -2.363 RESID 60 (T): H 6.591 6.591 6.872 -0.281 RESID 61 (Y): N 120.491 120.491 121.420 -0.929 RESID 61 (Y): HA 5.075 5.075 5.141 -0.066 RESID 61 (Y): CA 57.393 57.393 57.286 0.107 RESID 61 (Y): CB 40.381 40.381 39.700 0.681 RESID 61 (Y): H 7.474 7.474 8.169 -0.695 RESID 62 (V): N 123.115 123.115 118.327 4.788 RESID 62 (V): HA 4.644 4.644 4.657 -0.013 RESID 62 (V): CA 58.610 58.610 57.870 0.740 RESID 62 (V): CB 34.418 34.418 33.258 1.160 RESID 62 (V): H 9.176 9.176 8.291 0.885 RESID 63 (P): HA 4.764 4.764 4.738 0.026 RESID 63 (P): CA 63.641 63.641 62.731 0.910 RESID 63 (P): CB 32.558 32.558 32.133 0.425 RESID 64 (A): N 126.032 126.032 124.487 1.545 RESID 64 (A): HA 4.645 4.645 4.594 0.051 RESID 64 (A): CA 52.126 52.126 51.630 0.496 RESID 64 (A): CB 19.752 19.752 19.990 -0.238 RESID 64 (A): H 8.708 8.708 8.680 0.028 RESID 65 (L): N 120.884 120.884 121.120 -0.236 RESID 65 (L): HA 4.491 4.491 4.234 0.257 RESID 65 (L): CA 55.656 55.656 54.785 0.871 RESID 65 (L): CB 42.638 42.638 40.642 1.996 RESID 65 (L): H 8.469 8.469 7.892 0.577 RESID 66 (E): N 115.912 115.912 121.700 -5.788 RESID 66 (E): HA 4.546 4.546 3.947 0.599 RESID 66 (E): CA 55.780 55.780 57.235 -1.455 RESID 66 (E): CB 33.027 33.027 30.314 2.713 RESID 66 (E): H 8.328 8.328 8.396 -0.068 RESID 67 (Q): N 120.380 120.380 119.375 1.005 RESID 67 (Q): HA 4.482 4.482 4.489 -0.007 RESID 67 (Q): CA 55.771 55.771 55.163 0.608 RESID 67 (Q): CB 29.740 29.740 32.219 -2.479 RESID 67 (Q): H 8.478 8.478 8.347 0.131 RESID 68 (S): N 116.287 116.287 114.383 1.904 RESID 68 (S): HA 4.575 4.575 4.178 0.397 RESID 68 (S): CA 58.309 58.309 58.301 0.008 RESID 68 (S): CB 64.119 64.119 62.480 1.639 RESID 68 (S): H 8.370 8.370 8.586 -0.216 RESID 69 (A): N 125.968 125.968 125.910 0.058 RESID 69 (A): HA 4.443 4.443 4.129 0.314 RESID 69 (A): CA 52.982 52.982 52.586 0.396 RESID 69 (A): CB 19.365 19.365 17.835 1.530 RESID 69 (A): H 8.533 8.533 8.615 -0.082 RESID 70 (D): N 118.262 118.262 122.239 -3.977 RESID 70 (D): HA 4.682 4.682 4.752 -0.070 RESID 70 (D): CA 54.469 54.469 54.472 -0.003 RESID 70 (D): CB 41.379 41.379 42.642 -1.262 RESID 70 (D): H 8.300 8.300 8.523 -0.223 RESID 71 (G): N 108.495 108.495 108.936 -0.441 RESID 71 (G): CA 45.822 45.822 45.281 0.541 RESID 71 (G): H 8.291 8.291 7.756 0.535 RESID 72 (H): N 118.240 118.240 118.589 -0.349 RESID 72 (H): HA 4.767 4.767 4.276 0.491 RESID 72 (H): CA 55.846 55.846 57.013 -1.167 RESID 72 (H): CB 29.363 29.363 28.416 0.947 RESID 72 (H): H 8.354 8.354 8.493 -0.139 RESID 73 (K): N 121.591 121.591 116.413 5.178 RESID 73 (K): HA 4.443 4.443 4.401 0.042 RESID 73 (K): CA 56.601 56.601 56.550 0.051 RESID 73 (K): CB 33.133 33.133 34.021 -0.888 RESID 73 (K): H 8.457 8.457 8.521 -0.064 RESID 74 (E): N 122.169 122.169 118.680 3.489 RESID 74 (E): HA 4.494 4.494 4.607 -0.113 RESID 74 (E): CA 56.565 56.565 55.451 1.114 RESID 74 (E): CB 30.327 30.327 31.701 -1.373 RESID 74 (E): H 8.669 8.669 7.675 0.994 RESID 75 (T): N 114.560 114.560 113.617 0.943 RESID 75 (T): HA 4.463 4.463 4.077 0.386 RESID 75 (T): CA 61.998 61.998 63.889 -1.891 RESID 75 (T): CB 69.901 69.901 68.818 1.083 RESID 75 (T): H 8.313 8.313 8.269 0.044 RESID 76 (G): N 110.986 110.986 106.795 4.191 RESID 76 (G): CA 45.394 45.394 43.194 2.200 RESID 76 (G): H 8.493 8.493 7.607 0.886 RESID 77 (A): N 123.316 123.316 122.402 0.914 RESID 77 (A): HA 4.634 4.634 4.896 -0.262 RESID 77 (A): CA 50.611 50.611 49.071 1.540 RESID 77 (A): CB 18.471 18.471 19.619 -1.149 RESID 77 (A): H 8.025 8.025 8.261 -0.236 RESID 78 (P): HA 4.728 4.728 4.279 0.449 RESID 78 (P): CA 62.969 62.969 63.775 -0.806 RESID 79 (S): N 116.876 116.876 114.602 2.274 RESID 79 (S): HA 4.543 4.543 4.436 0.107 RESID 79 (S): CA 58.548 58.548 59.391 -0.843 RESID 79 (S): CB 63.972 63.972 62.095 1.877 RESID 79 (S): H 8.627 8.627 8.492 0.135 RESID 80 (K): N 122.282 122.282 119.351 2.931 RESID 80 (K): HA 4.397 4.397 4.360 0.037 RESID 80 (K): CA 56.628 56.628 56.603 0.025 RESID 80 (K): CB 33.268 33.268 32.438 0.830 RESID 80 (K): H 8.359 8.359 8.002 0.357 RESID 81 (E): N 121.390 121.390 118.678 2.712 RESID 81 (E): HA 4.387 4.387 4.167 0.220 RESID 81 (E): CA 56.773 56.773 57.288 -0.515 RESID 81 (E): CB 30.374 30.374 30.191 0.183 RESID 81 (E): H 8.521 8.521 7.685 0.836 RESID 82 (G): N 109.657 109.657 106.576 3.081 RESID 82 (G): CA 45.733 45.733 45.271 0.462 RESID 82 (G): H 8.491 8.491 8.062 0.429 RESID 83 (K): N 120.424 120.424 121.277 -0.853 RESID 83 (K): HA 4.395 4.395 4.285 0.110 RESID 83 (K): CA 56.900 56.900 57.242 -0.342 RESID 83 (K): CB 33.222 33.222 33.404 -0.182 RESID 83 (K): H 8.237 8.237 8.176 0.061 RESID 84 (E): N 120.758 120.758 116.170 4.588 RESID 84 (E): HA 4.378 4.378 3.917 0.461 RESID 84 (E): CA 56.735 56.735 58.746 -2.011 RESID 84 (E): CB 30.602 30.602 27.445 3.157 RESID 84 (E): H 8.571 8.571 8.816 -0.245 RESID 85 (K): N 122.155 122.155 121.548 0.607 RESID 85 (K): HA 4.411 4.411 4.459 -0.048 RESID 85 (K): CA 56.321 56.321 55.081 1.240 RESID 85 (K): CB 33.193 33.193 33.270 -0.077 RESID 85 (K): H 8.558 8.558 8.150 0.408 RESID 86 (K): N 122.185 122.185 119.068 3.117 RESID 86 (K): HA 4.372 4.372 3.925 0.447 RESID 86 (K): CA 56.669 56.669 57.551 -0.882 RESID 86 (K): CB 33.268 33.268 31.509 1.759 RESID 86 (K): H 8.397 8.397 7.883 0.514 RESID 87 (E): N 124.443 124.443 120.516 3.927 RESID 87 (E): HA 4.524 4.524 3.971 0.553 RESID 87 (E): CA 58.257 58.257 58.328 -0.071 RESID 87 (E): CB 33.559 33.559 29.702 3.857 RESID 87 (E): H 8.175 8.175 8.571 -0.396 RESID 89 (H): HA 4.787 4.787 4.211 0.576 RESID 89 (H): CA 55.754 55.754 56.661 -0.907 RESID 89 (H): CB 30.327 30.327 29.023 1.304 RESID 90 (K): N 122.178 122.178 118.037 4.141 RESID 90 (K): HA 4.397 4.397 4.058 0.339 RESID 90 (K): CA 56.597 56.597 57.345 -0.748 RESID 90 (K): CB 33.222 33.222 32.282 0.940 RESID 90 (K): H 8.335 8.335 8.277 0.058 RESID 91 (T): N 121.268 121.268 116.105 5.163 RESID 91 (T): HA 4.453 4.453 4.482 -0.029 RESID 91 (T): CA 61.956 61.956 61.711 0.246 RESID 91 (T): CB 69.916 69.916 68.582 1.334 RESID 91 (T): H 8.047 8.047 8.475 -0.428 N HA C CA CB H RESID 6 (S): 2.064 0.507 ----- -0.326 1.038 0.462 RESID 7 (Y): 1.002 -0.084 ----- 1.224 -0.496 0.893 RESID 8 (S): 0.492 0.237 ----- -0.548 0.908 -0.507 RESID 9 (Q): 3.130 -0.362 ----- 1.883 -0.110 0.661 RESID 10 (Y): 1.693 -0.108 ----- 0.005 0.833 -0.379 RESID 11 (P): ----- 0.169 ----- -0.852 -0.494 ----- RESID 12 (V): 1.474 -0.705 ----- 0.311 -0.196 -0.273 RESID 13 (P): ----- -0.441 ----- 0.478 0.101 ----- RESID 14 (D): 2.462 0.169 ----- -0.514 -2.552 0.061 RESID 15 (V): -5.606 0.124 ----- -1.270 -0.354 0.030 RESID 16 (S): 1.744 0.006 ----- 0.882 0.511 -0.324 RESID 17 (T): -0.295 0.073 ----- 0.487 0.597 0.173 RESID 18 (Y): -1.356 0.481 ----- -1.417 -2.085 -0.489 RESID 19 (Q): 0.519 0.256 ----- -0.020 -0.059 0.559 RESID 20 (Y): -1.807 -0.230 ----- 0.413 0.158 0.385 RESID 21 (D): -0.510 0.055 ----- -0.756 1.357 -0.052 RESID 22 (E): 3.166 0.092 ----- 0.188 0.861 0.332 RESID 23 (T): -0.693 -0.062 ----- 1.199 -0.623 -0.087 RESID 24 (S): 0.927 -0.243 ----- 0.682 -0.598 -0.629 RESID 25 (G): 1.619 ----- ----- 0.724 ----- 0.506 RESID 26 (Y): -0.673 0.622 ----- -3.230 0.606 0.800 RESID 27 (Y): -0.266 0.148 ----- 0.797 0.399 -0.177 RESID 28 (Y): 0.302 0.303 ----- 1.267 0.032 0.306 RESID 29 (D): 0.088 0.404 ----- -1.224 1.556 -0.170 RESID 30 (P): ----- 0.375 ----- -1.198 0.973 ----- RESID 31 (Q): -1.732 0.136 ----- 0.598 0.412 -0.015 RESID 32 (T): -4.819 -0.098 ----- -0.690 -0.600 -0.940 RESID 33 (G): 0.538 ----- ----- 0.653 ----- 0.305 RESID 34 (L): -1.830 0.202 ----- -0.274 2.687 -0.155 RESID 35 (Y): -0.619 0.530 ----- 0.146 -0.380 0.187 RESID 36 (Y): -2.346 0.468 ----- -1.048 1.068 1.110 RESID 37 (D): 3.652 0.072 ----- -0.491 -1.730 0.539 RESID 38 (P): ----- -0.256 ----- -0.765 -0.085 ----- RESID 39 (N): 0.884 -0.086 ----- 1.616 -1.544 -0.622 RESID 40 (S): -4.289 -0.281 ----- 1.416 0.646 -0.761 RESID 41 (Q): -8.076 -0.340 ----- 1.573 -2.721 -0.412 RESID 42 (Y): -2.362 0.568 ----- 0.079 2.917 0.139 RESID 43 (Y): -6.050 0.971 ----- -1.483 2.306 0.696 RESID 44 (Y): -1.513 0.387 ----- 1.415 2.709 0.193 RESID 45 (N): -1.952 0.432 ----- -0.414 0.865 -0.590 RESID 46 (A): -2.710 0.415 ----- -0.500 0.897 1.148 RESID 47 (Q): -1.113 0.235 ----- 0.201 -0.418 -0.112 RESID 48 (S): -0.207 -0.101 ----- -0.782 0.003 -0.297 RESID 49 (Q): 1.339 -0.523 ----- 0.170 0.004 0.073 RESID 50 (Q): -2.372 0.003 ----- -0.397 1.699 -0.734 RESID 51 (Y): 0.371 0.026 ----- 1.196 0.391 -0.071 RESID 52 (L): -0.690 0.006 ----- 1.163 1.663 0.497 RESID 53 (Y): 3.101 0.454 ----- -0.256 0.404 0.446 RESID 54 (W): -1.625 0.553 ----- 0.275 0.180 -0.062 RESID 55 (D): -0.245 0.087 ----- -0.546 1.870 0.629 RESID 56 (G): 0.280 ----- ----- 0.842 ----- 0.468 RESID 57 (E): 0.294 0.151 ----- 0.252 0.092 0.055 RESID 58 (R): -0.221 -0.254 ----- 1.275 0.697 0.214 RESID 59 (R): 0.389 -0.013 ----- -0.242 -1.058 0.256 RESID 60 (T): -1.652 -0.247 ----- 0.066 -2.363 -0.281 RESID 61 (Y): -0.929 -0.066 ----- 0.107 0.681 -0.695 RESID 62 (V): 4.788 -0.013 ----- 0.740 1.160 0.885 RESID 63 (P): ----- 0.026 ----- 0.910 0.425 ----- RESID 64 (A): 1.545 0.051 ----- 0.496 -0.238 0.028 RESID 65 (L): -0.236 0.257 ----- 0.871 1.996 0.577 RESID 66 (E): -5.788 0.599 ----- -1.455 2.713 -0.068 RESID 67 (Q): 1.005 -0.007 ----- 0.608 -2.479 0.131 RESID 68 (S): 1.904 0.397 ----- 0.008 1.639 -0.216 RESID 69 (A): 0.058 0.314 ----- 0.396 1.530 -0.082 RESID 70 (D): -3.977 -0.070 ----- -0.003 -1.262 -0.223 RESID 71 (G): -0.441 ----- ----- 0.541 ----- 0.535 RESID 72 (H): -0.349 0.491 ----- -1.167 0.947 -0.139 RESID 73 (K): 5.178 0.042 ----- 0.051 -0.888 -0.064 RESID 74 (E): 3.489 -0.113 ----- 1.114 -1.373 0.994 RESID 75 (T): 0.943 0.386 ----- -1.891 1.083 0.044 RESID 76 (G): 4.191 ----- ----- 2.200 ----- 0.886 RESID 77 (A): 0.914 -0.262 ----- 1.540 -1.149 -0.236 RESID 78 (P): ----- 0.449 ----- -0.806 ----- ----- RESID 79 (S): 2.274 0.107 ----- -0.843 1.877 0.135 RESID 80 (K): 2.931 0.037 ----- 0.025 0.830 0.357 RESID 81 (E): 2.712 0.220 ----- -0.515 0.183 0.836 RESID 82 (G): 3.081 ----- ----- 0.462 ----- 0.429 RESID 83 (K): -0.853 0.110 ----- -0.342 -0.182 0.061 RESID 84 (E): 4.588 0.461 ----- -2.011 3.157 -0.245 RESID 85 (K): 0.607 -0.048 ----- 1.240 -0.077 0.408 RESID 86 (K): 3.117 0.447 ----- -0.882 1.759 0.514 RESID 87 (E): 3.927 0.553 ----- -0.071 3.857 -0.396 RESID 89 (H): ----- 0.576 ----- -0.907 1.304 ----- RESID 90 (K): 4.141 0.339 ----- -0.748 0.940 0.058 RESID 91 (T): 5.163 -0.029 ----- 0.246 1.334 -0.428 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 79 Average Difference: -0.226 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 80 Average Difference: -0.137 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 86 Average Difference: -0.120 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 79 Average Difference: -0.442 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 79 Average Difference: -0.101 +/- 0.468 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 121.574 1.715 RESID 5 (E): HA 4.534 4.534 4.612 -0.078 RESID 5 (E): CA 63.240 63.240 56.052 7.188 RESID 5 (E): CB 32.225 32.225 30.013 2.212 RESID 5 (E): H 8.538 8.538 8.468 0.070 RESID 6 (S): N 115.506 115.506 113.629 1.877 RESID 6 (S): HA 4.552 4.552 4.109 0.443 RESID 6 (S): CA 58.231 58.231 58.424 -0.193 RESID 6 (S): CB 64.028 64.028 62.764 1.264 RESID 6 (S): H 8.435 8.435 8.331 0.104 RESID 7 (Y): N 121.104 121.104 117.188 3.916 RESID 7 (Y): HA 4.742 4.742 4.299 0.443 RESID 7 (Y): CA 57.611 57.611 58.746 -1.135 RESID 7 (Y): CB 39.176 39.176 38.292 0.884 RESID 7 (Y): H 8.137 8.137 8.022 0.115 RESID 8 (S): N 116.875 116.875 115.347 1.528 RESID 8 (S): HA 4.539 4.539 4.584 -0.045 RESID 8 (S): CA 58.327 58.327 56.750 1.577 RESID 8 (S): CB 63.958 63.958 63.331 0.627 RESID 8 (S): H 8.364 8.364 7.398 0.966 RESID 9 (Q): N 120.999 120.999 127.573 -6.574 RESID 9 (Q): HA 4.443 4.443 4.119 0.324 RESID 9 (Q): CA 56.678 56.678 57.958 -1.280 RESID 9 (Q): CB 30.372 30.372 29.306 1.066 RESID 9 (Q): H 8.414 8.414 8.861 -0.447 RESID 10 (Y): N 121.815 121.815 118.021 3.794 RESID 10 (Y): HA 4.974 4.974 4.939 0.035 RESID 10 (Y): CA 56.383 56.383 55.711 0.672 RESID 10 (Y): CB 40.009 40.009 39.418 0.591 RESID 10 (Y): H 8.549 8.549 8.037 0.512 RESID 11 (P): HA 4.616 4.616 4.436 0.180 RESID 11 (P): CA 61.999 61.999 62.435 -0.436 RESID 11 (P): CB 32.203 32.203 32.795 -0.592 RESID 12 (V): N 120.450 120.450 118.999 1.451 RESID 12 (V): HA 3.800 3.800 4.128 -0.328 RESID 12 (V): CA 60.457 60.457 59.950 0.506 RESID 12 (V): CB 32.251 32.251 31.327 0.924 RESID 12 (V): H 8.074 8.074 8.243 -0.169 RESID 13 (P): HA 4.018 4.018 4.657 -0.639 RESID 13 (P): CA 63.180 63.180 62.482 0.698 RESID 13 (P): CB 32.632 32.632 33.072 -0.440 RESID 14 (D): N 120.579 120.579 118.166 2.413 RESID 14 (D): HA 4.711 4.711 4.521 0.190 RESID 14 (D): CA 52.074 52.074 52.485 -0.411 RESID 14 (D): CB 41.050 41.050 43.703 -2.654 RESID 14 (D): H 8.148 8.148 8.225 -0.077 RESID 15 (V): N 120.884 120.884 123.289 -2.405 RESID 15 (V): HA 2.170 2.170 1.981 0.189 RESID 15 (V): CA 62.769 62.769 63.347 -0.578 RESID 15 (V): CB 30.897 30.897 31.306 -0.409 RESID 15 (V): H 8.161 8.161 8.055 0.106 RESID 16 (S): N 116.885 116.885 116.004 0.881 RESID 16 (S): HA 4.294 4.294 4.044 0.250 RESID 16 (S): CA 61.011 61.011 60.827 0.184 RESID 16 (S): CB 63.004 63.004 62.858 0.146 RESID 16 (S): H 8.139 8.139 7.857 0.282 RESID 17 (T): N 110.397 110.397 114.126 -3.729 RESID 17 (T): HA 4.558 4.558 4.451 0.107 RESID 17 (T): CA 61.987 61.987 61.178 0.809 RESID 17 (T): CB 70.459 70.459 69.520 0.939 RESID 17 (T): H 7.549 7.549 7.194 0.355 RESID 18 (Y): N 120.956 120.956 121.042 -0.086 RESID 18 (Y): HA 5.168 5.168 4.511 0.657 RESID 18 (Y): CA 54.823 54.823 57.060 -2.237 RESID 18 (Y): CB 37.740 37.740 39.088 -1.348 RESID 18 (Y): H 7.365 7.365 7.308 0.057 RESID 19 (Q): N 119.670 119.670 119.582 0.088 RESID 19 (Q): HA 5.052 5.052 4.767 0.285 RESID 19 (Q): CA 54.386 54.386 54.323 0.063 RESID 19 (Q): CB 31.447 31.447 30.772 0.675 RESID 19 (Q): H 9.372 9.372 8.678 0.694 RESID 20 (Y): N 126.395 126.395 128.860 -2.465 RESID 20 (Y): HA 4.102 4.102 4.433 -0.331 RESID 20 (Y): CA 59.374 59.374 59.700 -0.326 RESID 20 (Y): CB 39.026 39.026 38.972 0.054 RESID 20 (Y): H 9.433 9.433 9.215 0.218 RESID 21 (D): N 128.962 128.962 128.449 0.513 RESID 21 (D): HA 4.880 4.880 4.821 0.059 RESID 21 (D): CA 52.333 52.333 53.014 -0.681 RESID 21 (D): CB 42.332 42.332 41.795 0.536 RESID 21 (D): H 8.128 8.128 8.117 0.011 RESID 22 (E): N 124.636 124.636 123.559 1.077 RESID 22 (E): HA 3.798 3.798 3.841 -0.043 RESID 22 (E): CA 58.633 58.633 58.557 0.076 RESID 22 (E): CB 29.712 29.712 29.109 0.603 RESID 22 (E): H 8.768 8.768 8.802 -0.034 RESID 23 (T): N 112.402 112.402 113.800 -1.398 RESID 23 (T): HA 4.045 4.045 4.018 0.027 RESID 23 (T): CA 65.526 65.526 64.106 1.420 RESID 23 (T): CB 68.434 68.434 69.127 -0.693 RESID 23 (T): H 8.031 8.031 8.046 -0.015 RESID 24 (S): N 113.712 113.712 115.172 -1.460 RESID 24 (S): HA 4.327 4.327 4.538 -0.211 RESID 24 (S): CA 59.046 59.046 58.503 0.543 RESID 24 (S): CB 65.024 65.024 65.741 -0.717 RESID 24 (S): H 7.503 7.503 7.781 -0.278 RESID 25 (G): N 111.227 111.227 110.041 1.186 RESID 25 (G): CA 45.627 45.627 44.811 0.816 RESID 25 (G): H 8.304 8.304 8.094 0.210 RESID 26 (Y): N 117.907 117.907 116.915 0.992 RESID 26 (Y): HA 5.387 5.387 4.728 0.659 RESID 26 (Y): CA 55.006 55.006 56.930 -1.924 RESID 26 (Y): CB 40.743 40.743 41.939 -1.196 RESID 26 (Y): H 7.951 7.951 7.098 0.853 RESID 27 (Y): N 116.474 116.474 117.768 -1.294 RESID 27 (Y): HA 5.358 5.358 4.811 0.547 RESID 27 (Y): CA 58.243 58.243 58.186 0.057 RESID 27 (Y): CB 41.412 41.412 39.893 1.519 RESID 27 (Y): H 9.253 9.253 9.238 0.015 RESID 28 (Y): N 122.756 122.756 124.624 -1.868 RESID 28 (Y): HA 4.778 4.778 4.155 0.623 RESID 28 (Y): CA 56.983 56.983 55.707 1.276 RESID 28 (Y): CB 41.995 41.995 40.729 1.266 RESID 28 (Y): H 9.686 9.686 9.031 0.655 RESID 29 (D): N 125.994 125.994 126.741 -0.747 RESID 29 (D): HA 4.752 4.752 4.411 0.341 RESID 29 (D): CA 49.202 49.202 50.624 -1.422 RESID 29 (D): CB 42.165 42.165 40.204 1.961 RESID 29 (D): H 7.954 7.954 8.078 -0.124 RESID 30 (P): HA 4.070 4.070 3.837 0.233 RESID 30 (P): CA 63.608 63.608 63.770 -0.162 RESID 30 (P): CB 32.592 32.592 32.022 0.570 RESID 31 (Q): N 115.244 115.244 118.019 -2.775 RESID 31 (Q): HA 4.232 4.232 4.162 0.070 RESID 31 (Q): CA 58.517 58.517 57.797 0.720 RESID 31 (Q): CB 29.305 29.305 28.964 0.341 RESID 31 (Q): H 7.989 7.989 8.298 -0.309 RESID 32 (T): N 104.641 104.641 106.148 -1.507 RESID 32 (T): HA 4.332 4.332 4.497 -0.165 RESID 32 (T): CA 61.768 61.768 62.018 -0.250 RESID 32 (T): CB 71.212 71.212 71.019 0.193 RESID 32 (T): H 6.765 6.765 7.702 -0.937 RESID 33 (G): N 111.318 111.318 110.838 0.480 RESID 33 (G): CA 45.527 45.527 45.398 0.129 RESID 33 (G): H 8.439 8.439 8.032 0.407 RESID 34 (L): N 118.537 118.537 117.981 0.556 RESID 34 (L): HA 4.601 4.601 4.839 -0.238 RESID 34 (L): CA 54.021 54.021 54.186 -0.165 RESID 34 (L): CB 44.529 44.529 43.172 1.357 RESID 34 (L): H 7.422 7.422 7.023 0.399 RESID 35 (Y): N 116.166 116.166 115.176 0.990 RESID 35 (Y): HA 5.522 5.522 5.298 0.224 RESID 35 (Y): CA 57.246 57.246 57.076 0.170 RESID 35 (Y): CB 40.876 40.876 42.297 -1.421 RESID 35 (Y): H 8.692 8.692 8.405 0.287 RESID 36 (Y): N 121.442 121.442 121.358 0.084 RESID 36 (Y): HA 4.956 4.956 4.640 0.316 RESID 36 (Y): CA 56.977 56.977 56.443 0.534 RESID 36 (Y): CB 42.714 42.714 42.388 0.326 RESID 36 (Y): H 9.745 9.745 8.984 0.761 RESID 37 (D): N 127.129 127.129 122.389 4.740 RESID 37 (D): HA 5.241 5.241 5.070 0.171 RESID 37 (D): CA 49.282 49.282 49.662 -0.380 RESID 37 (D): CB 42.859 42.859 44.483 -1.623 RESID 37 (D): H 8.029 8.029 7.771 0.258 RESID 38 (P): HA 4.079 4.079 4.365 -0.286 RESID 38 (P): CA 63.729 63.729 64.480 -0.751 RESID 38 (P): CB 32.488 32.488 32.531 -0.043 RESID 39 (N): N 115.838 115.838 117.116 -1.278 RESID 39 (N): HA 4.678 4.678 4.675 0.003 RESID 39 (N): CA 55.719 55.719 54.450 1.269 RESID 39 (N): CB 38.987 38.987 39.800 -0.813 RESID 39 (N): H 8.232 8.232 8.719 -0.487 RESID 40 (S): N 112.476 112.476 114.954 -2.478 RESID 40 (S): HA 4.346 4.346 4.586 -0.240 RESID 40 (S): CA 58.832 58.832 57.785 1.047 RESID 40 (S): CB 64.576 64.576 64.419 0.157 RESID 40 (S): H 7.371 7.371 7.996 -0.625 RESID 41 (Q): N 114.329 114.329 124.986 -10.657 RESID 41 (Q): HA 3.780 3.780 4.157 -0.377 RESID 41 (Q): CA 58.162 58.162 55.647 2.515 RESID 41 (Q): CB 25.977 25.977 27.518 -1.541 RESID 41 (Q): H 8.203 8.203 8.606 -0.403 RESID 42 (Y): N 115.202 115.202 120.225 -5.023 RESID 42 (Y): HA 5.521 5.521 4.972 0.549 RESID 42 (Y): CA 56.636 56.636 56.505 0.131 RESID 42 (Y): CB 40.381 40.381 37.772 2.610 RESID 42 (Y): H 7.621 7.621 7.633 -0.012 RESID 43 (Y): N 118.608 118.608 124.411 -5.803 RESID 43 (Y): HA 5.695 5.695 4.722 0.973 RESID 43 (Y): CA 57.321 57.321 59.093 -1.772 RESID 43 (Y): CB 41.858 41.858 38.235 3.623 RESID 43 (Y): H 9.724 9.724 8.817 0.907 RESID 44 (Y): N 121.727 121.727 128.448 -6.721 RESID 44 (Y): HA 5.182 5.182 4.189 0.993 RESID 44 (Y): CA 56.548 56.548 57.945 -1.397 RESID 44 (Y): CB 42.263 42.263 39.177 3.086 RESID 44 (Y): H 9.594 9.594 9.497 0.097 RESID 45 (N): N 125.423 125.423 126.638 -1.215 RESID 45 (N): HA 5.005 5.005 4.688 0.317 RESID 45 (N): CA 50.920 50.920 50.214 0.706 RESID 45 (N): CB 39.271 39.271 38.180 1.091 RESID 45 (N): H 8.244 8.244 8.552 -0.308 RESID 46 (A): N 126.039 126.039 127.104 -1.065 RESID 46 (A): HA 3.777 3.777 3.367 0.410 RESID 46 (A): CA 53.773 53.773 54.752 -0.979 RESID 46 (A): CB 19.155 19.155 18.399 0.756 RESID 46 (A): H 8.974 8.974 7.945 1.029 RESID 47 (Q): N 116.850 116.850 118.306 -1.456 RESID 47 (Q): HA 4.294 4.294 4.073 0.221 RESID 47 (Q): CA 58.628 58.628 58.197 0.431 RESID 47 (Q): CB 28.523 28.523 28.990 -0.467 RESID 47 (Q): H 8.349 8.349 8.469 -0.120 RESID 48 (S): N 111.872 111.872 111.169 0.703 RESID 48 (S): HA 4.474 4.474 4.676 -0.202 RESID 48 (S): CA 57.580 57.580 57.938 -0.358 RESID 48 (S): CB 64.262 64.262 64.769 -0.507 RESID 48 (S): H 7.544 7.544 7.623 -0.079 RESID 49 (Q): N 118.063 118.063 117.822 0.241 RESID 49 (Q): HA 3.721 3.721 3.778 -0.057 RESID 49 (Q): CA 57.175 57.175 57.304 -0.129 RESID 49 (Q): CB 25.933 25.933 26.900 -0.967 RESID 49 (Q): H 7.969 7.969 7.821 0.148 RESID 50 (Q): N 116.254 116.254 116.718 -0.464 RESID 50 (Q): HA 4.819 4.819 4.640 0.179 RESID 50 (Q): CA 54.501 54.501 54.040 0.461 RESID 50 (Q): CB 33.410 33.410 31.725 1.685 RESID 50 (Q): H 7.180 7.180 7.585 -0.405 RESID 51 (Y): N 121.463 121.463 120.082 1.381 RESID 51 (Y): HA 5.680 5.680 4.861 0.819 RESID 51 (Y): CA 58.170 58.170 57.644 0.526 RESID 51 (Y): CB 40.066 40.066 40.303 -0.237 RESID 51 (Y): H 8.931 8.931 8.664 0.267 RESID 52 (L): N 122.429 122.429 123.424 -0.995 RESID 52 (L): HA 5.548 5.548 5.599 -0.051 RESID 52 (L): CA 54.433 54.433 53.237 1.196 RESID 52 (L): CB 48.049 48.049 46.123 1.926 RESID 52 (L): H 9.726 9.726 8.949 0.777 RESID 53 (Y): N 117.639 117.639 113.617 4.022 RESID 53 (Y): HA 5.877 5.877 5.469 0.408 RESID 53 (Y): CA 55.717 55.717 56.006 -0.289 RESID 53 (Y): CB 42.127 42.127 41.338 0.789 RESID 53 (Y): H 9.533 9.533 9.132 0.401 RESID 54 (W): N 122.206 122.206 123.469 -1.263 RESID 54 (W): HA 4.506 4.506 4.287 0.219 RESID 54 (W): CA 56.813 56.813 57.283 -0.471 RESID 54 (W): CB 30.348 30.348 30.481 -0.133 RESID 54 (W): H 9.253 9.253 9.248 0.005 RESID 55 (D): N 128.978 128.978 126.078 2.900 RESID 55 (D): HA 4.695 4.695 4.654 0.041 RESID 55 (D): CA 51.883 51.883 52.830 -0.946 RESID 55 (D): CB 42.843 42.843 42.347 0.496 RESID 55 (D): H 8.031 8.031 7.548 0.483 RESID 56 (G): N 111.521 111.521 111.079 0.442 RESID 56 (G): CA 46.775 46.775 46.087 0.688 RESID 56 (G): H 8.548 8.548 8.448 0.100 RESID 57 (E): N 120.202 120.202 118.878 1.324 RESID 57 (E): HA 4.293 4.293 4.141 0.152 RESID 57 (E): CA 58.318 58.318 57.803 0.515 RESID 57 (E): CB 29.883 29.883 29.762 0.121 RESID 57 (E): H 8.188 8.188 8.390 -0.202 RESID 58 (R): N 116.912 116.912 116.364 0.548 RESID 58 (R): HA 4.131 4.131 4.391 -0.260 RESID 58 (R): CA 56.442 56.442 55.254 1.188 RESID 58 (R): CB 31.887 31.887 31.423 0.464 RESID 58 (R): H 7.636 7.636 7.265 0.371 RESID 59 (R): N 116.563 116.563 117.937 -1.374 RESID 59 (R): HA 3.237 3.237 3.512 -0.275 RESID 59 (R): CA 56.732 56.732 56.865 -0.133 RESID 59 (R): CB 26.634 26.634 27.748 -1.114 RESID 59 (R): H 7.878 7.878 7.704 0.174 RESID 60 (T): N 109.170 109.170 110.452 -1.282 RESID 60 (T): HA 4.516 4.516 4.689 -0.173 RESID 60 (T): CA 60.050 60.050 59.699 0.351 RESID 60 (T): CB 69.758 69.758 71.393 -1.635 RESID 60 (T): H 6.591 6.591 6.904 -0.313 RESID 61 (Y): N 120.491 120.491 121.869 -1.378 RESID 61 (Y): HA 5.075 5.075 5.023 0.052 RESID 61 (Y): CA 57.393 57.393 57.363 0.030 RESID 61 (Y): CB 40.381 40.381 39.316 1.065 RESID 61 (Y): H 7.474 7.474 8.276 -0.802 RESID 62 (V): N 123.115 123.115 118.351 4.764 RESID 62 (V): HA 4.644 4.644 4.636 0.008 RESID 62 (V): CA 58.610 58.610 58.055 0.555 RESID 62 (V): CB 34.418 34.418 33.928 0.490 RESID 62 (V): H 9.176 9.176 8.691 0.485 RESID 63 (P): HA 4.764 4.764 4.824 -0.060 RESID 63 (P): CA 63.641 63.641 62.169 1.472 RESID 63 (P): CB 32.558 32.558 31.881 0.677 RESID 64 (A): N 126.032 126.032 127.016 -0.984 RESID 64 (A): HA 4.645 4.645 4.565 0.080 RESID 64 (A): CA 52.126 52.126 52.247 -0.121 RESID 64 (A): CB 19.752 19.752 19.055 0.698 RESID 64 (A): H 8.708 8.708 8.748 -0.040 RESID 65 (L): N 120.884 120.884 119.855 1.029 RESID 65 (L): HA 4.491 4.491 3.917 0.574 RESID 65 (L): CA 55.656 55.656 58.033 -2.377 RESID 65 (L): CB 42.638 42.638 41.789 0.849 RESID 65 (L): H 8.469 8.469 8.309 0.160 RESID 66 (E): N 115.912 115.912 115.606 0.306 RESID 66 (E): HA 4.546 4.546 4.402 0.144 RESID 66 (E): CA 55.780 55.780 57.626 -1.846 RESID 66 (E): CB 33.027 33.027 29.852 3.175 RESID 66 (E): H 8.328 8.328 8.403 -0.075 RESID 67 (Q): N 120.380 120.380 114.747 5.633 RESID 67 (Q): HA 4.482 4.482 3.982 0.500 RESID 67 (Q): CA 55.771 55.771 56.895 -1.124 RESID 67 (Q): CB 29.740 29.740 27.970 1.770 RESID 67 (Q): H 8.478 8.478 8.750 -0.272 RESID 68 (S): N 116.287 116.287 110.428 5.859 RESID 68 (S): HA 4.575 4.575 4.576 -0.001 RESID 68 (S): CA 58.309 58.309 57.618 0.691 RESID 68 (S): CB 64.119 64.119 65.192 -1.073 RESID 68 (S): H 8.370 8.370 7.665 0.705 RESID 69 (A): N 125.968 125.968 122.766 3.202 RESID 69 (A): HA 4.443 4.443 4.491 -0.048 RESID 69 (A): CA 52.982 52.982 51.850 1.132 RESID 69 (A): CB 19.365 19.365 19.819 -0.454 RESID 69 (A): H 8.533 8.533 8.339 0.194 RESID 70 (D): N 118.262 118.262 120.667 -2.405 RESID 70 (D): HA 4.682 4.682 4.832 -0.150 RESID 70 (D): CA 54.469 54.469 53.823 0.646 RESID 70 (D): CB 41.379 41.379 40.348 1.031 RESID 70 (D): H 8.300 8.300 8.106 0.194 RESID 71 (G): N 108.495 108.495 111.125 -2.630 RESID 71 (G): CA 45.822 45.822 44.471 1.351 RESID 71 (G): H 8.291 8.291 8.256 0.035 RESID 72 (H): N 118.240 118.240 119.464 -1.224 RESID 72 (H): HA 4.767 4.767 4.594 0.173 RESID 72 (H): CA 55.846 55.846 56.357 -0.511 RESID 72 (H): CB 29.363 29.363 29.585 -0.222 RESID 72 (H): H 8.354 8.354 8.557 -0.203 RESID 73 (K): N 121.591 121.591 123.087 -1.496 RESID 73 (K): HA 4.443 4.443 4.689 -0.246 RESID 73 (K): CA 56.601 56.601 54.847 1.754 RESID 73 (K): CB 33.133 33.133 35.109 -1.976 RESID 73 (K): H 8.457 8.457 7.796 0.661 RESID 74 (E): N 122.169 122.169 118.573 3.596 RESID 74 (E): HA 4.494 4.494 4.432 0.062 RESID 74 (E): CA 56.565 56.565 58.127 -1.562 RESID 74 (E): CB 30.327 30.327 31.431 -1.104 RESID 74 (E): H 8.669 8.669 8.877 -0.207 RESID 75 (T): N 114.560 114.560 110.612 3.948 RESID 75 (T): HA 4.463 4.463 4.657 -0.194 RESID 75 (T): CA 61.998 61.998 61.467 0.531 RESID 75 (T): CB 69.901 69.901 70.546 -0.645 RESID 75 (T): H 8.313 8.313 7.817 0.496 RESID 76 (G): N 110.986 110.986 109.874 1.112 RESID 76 (G): CA 45.394 45.394 45.204 0.190 RESID 76 (G): H 8.493 8.493 7.655 0.838 RESID 77 (A): N 123.316 123.316 123.586 -0.270 RESID 77 (A): HA 4.634 4.634 4.868 -0.234 RESID 77 (A): CA 50.611 50.611 50.403 0.208 RESID 77 (A): CB 18.471 18.471 19.400 -0.929 RESID 77 (A): H 8.025 8.025 8.238 -0.213 RESID 78 (P): HA 4.728 4.728 4.352 0.376 RESID 78 (P): CA 62.969 62.969 63.667 -0.698 RESID 79 (S): N 116.876 116.876 116.107 0.769 RESID 79 (S): HA 4.543 4.543 4.251 0.292 RESID 79 (S): CA 58.548 58.548 59.497 -0.949 RESID 79 (S): CB 63.972 63.972 62.197 1.775 RESID 79 (S): H 8.627 8.627 8.650 -0.023 RESID 80 (K): N 122.282 122.282 119.103 3.179 RESID 80 (K): HA 4.397 4.397 4.483 -0.086 RESID 80 (K): CA 56.628 56.628 56.513 0.115 RESID 80 (K): CB 33.268 33.268 34.334 -1.066 RESID 80 (K): H 8.359 8.359 7.881 0.478 RESID 81 (E): N 121.390 121.390 119.928 1.462 RESID 81 (E): HA 4.387 4.387 4.477 -0.090 RESID 81 (E): CA 56.773 56.773 55.907 0.866 RESID 81 (E): CB 30.374 30.374 30.143 0.231 RESID 81 (E): H 8.521 8.521 8.075 0.446 RESID 82 (G): N 109.657 109.657 112.288 -2.631 RESID 82 (G): CA 45.733 45.733 46.760 -1.027 RESID 82 (G): H 8.491 8.491 8.873 -0.382 RESID 83 (K): N 120.424 120.424 122.442 -2.018 RESID 83 (K): HA 4.395 4.395 3.942 0.453 RESID 83 (K): CA 56.900 56.900 59.189 -2.289 RESID 83 (K): CB 33.222 33.222 32.145 1.077 RESID 83 (K): H 8.237 8.237 8.230 0.007 RESID 84 (E): N 120.758 120.758 116.641 4.117 RESID 84 (E): HA 4.378 4.378 4.087 0.291 RESID 84 (E): CA 56.735 56.735 58.741 -2.006 RESID 84 (E): CB 30.602 30.602 29.059 1.543 RESID 84 (E): H 8.571 8.571 8.513 0.058 RESID 85 (K): N 122.155 122.155 116.432 5.723 RESID 85 (K): HA 4.411 4.411 4.431 -0.020 RESID 85 (K): CA 56.321 56.321 55.454 0.867 RESID 85 (K): CB 33.193 33.193 32.751 0.442 RESID 85 (K): H 8.558 8.558 7.752 0.806 RESID 86 (K): N 122.185 122.185 119.186 2.999 RESID 86 (K): HA 4.372 4.372 4.280 0.092 RESID 86 (K): CA 56.669 56.669 56.613 0.056 RESID 86 (K): CB 33.268 33.268 33.793 -0.525 RESID 86 (K): H 8.397 8.397 7.373 1.024 RESID 87 (E): N 124.443 124.443 119.081 5.362 RESID 87 (E): HA 4.524 4.524 4.005 0.519 RESID 87 (E): CA 58.257 58.257 57.303 0.954 RESID 87 (E): CB 33.559 33.559 28.549 5.010 RESID 87 (E): H 8.175 8.175 8.166 0.009 RESID 89 (H): HA 4.787 4.787 4.505 0.282 RESID 89 (H): CA 55.754 55.754 57.504 -1.750 RESID 89 (H): CB 30.327 30.327 29.622 0.705 RESID 90 (K): N 122.178 122.178 125.382 -3.204 RESID 90 (K): HA 4.397 4.397 4.333 0.064 RESID 90 (K): CA 56.597 56.597 56.479 0.118 RESID 90 (K): CB 33.222 33.222 33.857 -0.635 RESID 90 (K): H 8.335 8.335 8.631 -0.296 RESID 91 (T): N 121.268 121.268 115.873 5.395 RESID 91 (T): HA 4.453 4.453 3.833 0.620 RESID 91 (T): CA 61.956 61.956 63.664 -1.708 RESID 91 (T): CB 69.916 69.916 67.420 2.496 RESID 91 (T): H 8.047 8.047 8.336 -0.289 N HA C CA CB H RESID 6 (S): 1.877 0.443 ----- -0.193 1.264 0.104 RESID 7 (Y): 3.916 0.443 ----- -1.135 0.884 0.115 RESID 8 (S): 1.528 -0.045 ----- 1.577 0.627 0.966 RESID 9 (Q): -6.574 0.324 ----- -1.280 1.066 -0.447 RESID 10 (Y): 3.794 0.035 ----- 0.672 0.591 0.512 RESID 11 (P): ----- 0.180 ----- -0.436 -0.592 ----- RESID 12 (V): 1.451 -0.328 ----- 0.506 0.924 -0.169 RESID 13 (P): ----- -0.639 ----- 0.698 -0.440 ----- RESID 14 (D): 2.413 0.190 ----- -0.411 -2.654 -0.077 RESID 15 (V): -2.405 0.189 ----- -0.578 -0.409 0.106 RESID 16 (S): 0.881 0.250 ----- 0.184 0.146 0.282 RESID 17 (T): -3.729 0.107 ----- 0.809 0.939 0.355 RESID 18 (Y): -0.086 0.657 ----- -2.237 -1.348 0.057 RESID 19 (Q): 0.088 0.285 ----- 0.063 0.675 0.694 RESID 20 (Y): -2.465 -0.331 ----- -0.326 0.054 0.218 RESID 21 (D): 0.513 0.059 ----- -0.681 0.536 0.011 RESID 22 (E): 1.077 -0.043 ----- 0.076 0.603 -0.034 RESID 23 (T): -1.398 0.027 ----- 1.420 -0.693 -0.015 RESID 24 (S): -1.460 -0.211 ----- 0.543 -0.717 -0.278 RESID 25 (G): 1.186 ----- ----- 0.816 ----- 0.210 RESID 26 (Y): 0.992 0.659 ----- -1.924 -1.196 0.853 RESID 27 (Y): -1.294 0.547 ----- 0.057 1.519 0.015 RESID 28 (Y): -1.868 0.623 ----- 1.276 1.266 0.655 RESID 29 (D): -0.747 0.341 ----- -1.422 1.961 -0.124 RESID 30 (P): ----- 0.233 ----- -0.162 0.570 ----- RESID 31 (Q): -2.775 0.070 ----- 0.720 0.341 -0.309 RESID 32 (T): -1.507 -0.165 ----- -0.250 0.193 -0.937 RESID 33 (G): 0.480 ----- ----- 0.129 ----- 0.407 RESID 34 (L): 0.556 -0.238 ----- -0.165 1.357 0.399 RESID 35 (Y): 0.990 0.224 ----- 0.170 -1.421 0.287 RESID 36 (Y): 0.084 0.316 ----- 0.534 0.326 0.761 RESID 37 (D): 4.740 0.171 ----- -0.380 -1.623 0.258 RESID 38 (P): ----- -0.286 ----- -0.751 -0.043 ----- RESID 39 (N): -1.278 0.003 ----- 1.269 -0.813 -0.487 RESID 40 (S): -2.478 -0.240 ----- 1.047 0.157 -0.625 RESID 41 (Q): -10.657 -0.377 ----- 2.515 -1.541 -0.403 RESID 42 (Y): -5.023 0.549 ----- 0.131 2.610 -0.012 RESID 43 (Y): -5.803 0.973 ----- -1.772 3.623 0.907 RESID 44 (Y): -6.721 0.993 ----- -1.397 3.086 0.097 RESID 45 (N): -1.215 0.317 ----- 0.706 1.091 -0.308 RESID 46 (A): -1.065 0.410 ----- -0.979 0.756 1.029 RESID 47 (Q): -1.456 0.221 ----- 0.431 -0.467 -0.120 RESID 48 (S): 0.703 -0.202 ----- -0.358 -0.507 -0.079 RESID 49 (Q): 0.241 -0.057 ----- -0.129 -0.967 0.148 RESID 50 (Q): -0.464 0.179 ----- 0.461 1.685 -0.405 RESID 51 (Y): 1.381 0.819 ----- 0.526 -0.237 0.267 RESID 52 (L): -0.995 -0.051 ----- 1.196 1.926 0.777 RESID 53 (Y): 4.022 0.408 ----- -0.289 0.789 0.401 RESID 54 (W): -1.263 0.219 ----- -0.471 -0.133 0.005 RESID 55 (D): 2.900 0.041 ----- -0.946 0.496 0.483 RESID 56 (G): 0.442 ----- ----- 0.688 ----- 0.100 RESID 57 (E): 1.324 0.152 ----- 0.515 0.121 -0.202 RESID 58 (R): 0.548 -0.260 ----- 1.188 0.464 0.371 RESID 59 (R): -1.374 -0.275 ----- -0.133 -1.114 0.174 RESID 60 (T): -1.282 -0.173 ----- 0.351 -1.635 -0.313 RESID 61 (Y): -1.378 0.052 ----- 0.030 1.065 -0.802 RESID 62 (V): 4.764 0.008 ----- 0.555 0.490 0.485 RESID 63 (P): ----- -0.060 ----- 1.472 0.677 ----- RESID 64 (A): -0.984 0.080 ----- -0.121 0.698 -0.040 RESID 65 (L): 1.029 0.574 ----- -2.377 0.849 0.160 RESID 66 (E): 0.306 0.144 ----- -1.846 3.175 -0.075 RESID 67 (Q): 5.633 0.500 ----- -1.124 1.770 -0.272 RESID 68 (S): 5.859 -0.001 ----- 0.691 -1.073 0.705 RESID 69 (A): 3.202 -0.048 ----- 1.132 -0.454 0.194 RESID 70 (D): -2.405 -0.150 ----- 0.646 1.031 0.194 RESID 71 (G): -2.630 ----- ----- 1.351 ----- 0.035 RESID 72 (H): -1.224 0.173 ----- -0.511 -0.222 -0.203 RESID 73 (K): -1.496 -0.246 ----- 1.754 -1.976 0.661 RESID 74 (E): 3.596 0.062 ----- -1.562 -1.104 -0.207 RESID 75 (T): 3.948 -0.194 ----- 0.531 -0.645 0.496 RESID 76 (G): 1.112 ----- ----- 0.190 ----- 0.838 RESID 77 (A): -0.270 -0.234 ----- 0.208 -0.929 -0.213 RESID 78 (P): ----- 0.376 ----- -0.698 ----- ----- RESID 79 (S): 0.769 0.292 ----- -0.949 1.775 -0.023 RESID 80 (K): 3.179 -0.086 ----- 0.115 -1.066 0.478 RESID 81 (E): 1.462 -0.090 ----- 0.866 0.231 0.446 RESID 82 (G): -2.631 ----- ----- -1.027 ----- -0.382 RESID 83 (K): -2.018 0.453 ----- -2.289 1.077 0.007 RESID 84 (E): 4.117 0.291 ----- -2.006 1.543 0.058 RESID 85 (K): 5.723 -0.020 ----- 0.867 0.442 0.806 RESID 86 (K): 2.999 0.092 ----- 0.056 -0.525 1.024 RESID 87 (E): 5.362 0.519 ----- 0.954 5.010 0.009 RESID 89 (H): ----- 0.282 ----- -1.750 0.705 ----- RESID 90 (K): -3.204 0.064 ----- 0.118 -0.635 -0.296 RESID 91 (T): 5.395 0.620 ----- -1.708 2.496 -0.289 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 79 Average Difference: -0.160 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 80 Average Difference: -0.139 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 86 Average Difference: -0.037 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 79 Average Difference: -0.389 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 79 Average Difference: -0.133 +/- 0.424 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 122.230 1.059 RESID 5 (E): HA 4.534 4.534 4.211 0.323 RESID 5 (E): CA 63.240 63.240 57.354 5.886 RESID 5 (E): CB 32.225 32.225 29.706 2.519 RESID 5 (E): H 8.538 8.538 8.851 -0.313 RESID 6 (S): N 115.506 115.506 113.817 1.689 RESID 6 (S): HA 4.552 4.552 4.238 0.314 RESID 6 (S): CA 58.231 58.231 58.142 0.089 RESID 6 (S): CB 64.028 64.028 62.756 1.272 RESID 6 (S): H 8.435 8.435 7.979 0.456 RESID 7 (Y): N 121.104 121.104 121.225 -0.121 RESID 7 (Y): HA 4.742 4.742 4.769 -0.027 RESID 7 (Y): CA 57.611 57.611 57.821 -0.210 RESID 7 (Y): CB 39.176 39.176 38.723 0.453 RESID 7 (Y): H 8.137 8.137 7.677 0.460 RESID 8 (S): N 116.875 116.875 116.051 0.824 RESID 8 (S): HA 4.539 4.539 4.020 0.519 RESID 8 (S): CA 58.327 58.327 59.064 -0.737 RESID 8 (S): CB 63.958 63.958 63.059 0.898 RESID 8 (S): H 8.364 8.364 7.875 0.489 RESID 9 (Q): N 120.999 120.999 118.679 2.320 RESID 9 (Q): HA 4.443 4.443 4.624 -0.181 RESID 9 (Q): CA 56.678 56.678 54.639 2.039 RESID 9 (Q): CB 30.372 30.372 30.834 -0.462 RESID 9 (Q): H 8.414 8.414 7.834 0.580 RESID 10 (Y): N 121.815 121.815 121.456 0.359 RESID 10 (Y): HA 4.974 4.974 4.595 0.379 RESID 10 (Y): CA 56.383 56.383 58.880 -2.497 RESID 10 (Y): CB 40.009 40.009 37.821 2.188 RESID 10 (Y): H 8.549 8.549 8.406 0.143 RESID 11 (P): HA 4.616 4.616 4.460 0.156 RESID 11 (P): CA 61.999 61.999 62.740 -0.741 RESID 11 (P): CB 32.203 32.203 32.605 -0.402 RESID 12 (V): N 120.450 120.450 119.192 1.258 RESID 12 (V): HA 3.800 3.800 4.219 -0.419 RESID 12 (V): CA 60.457 60.457 60.040 0.417 RESID 12 (V): CB 32.251 32.251 31.431 0.820 RESID 12 (V): H 8.074 8.074 8.295 -0.221 RESID 13 (P): HA 4.018 4.018 4.558 -0.540 RESID 13 (P): CA 63.180 63.180 62.533 0.647 RESID 13 (P): CB 32.632 32.632 32.760 -0.128 RESID 14 (D): N 120.579 120.579 119.050 1.529 RESID 14 (D): HA 4.711 4.711 4.619 0.092 RESID 14 (D): CA 52.074 52.074 52.298 -0.224 RESID 14 (D): CB 41.050 41.050 43.557 -2.507 RESID 14 (D): H 8.148 8.148 8.349 -0.201 RESID 15 (V): N 120.884 120.884 123.165 -2.281 RESID 15 (V): HA 2.170 2.170 1.427 0.743 RESID 15 (V): CA 62.769 62.769 63.891 -1.121 RESID 15 (V): CB 30.897 30.897 30.799 0.098 RESID 15 (V): H 8.161 8.161 8.295 -0.134 RESID 16 (S): N 116.885 116.885 114.650 2.235 RESID 16 (S): HA 4.294 4.294 3.984 0.310 RESID 16 (S): CA 61.011 61.011 60.788 0.223 RESID 16 (S): CB 63.004 63.004 62.997 0.007 RESID 16 (S): H 8.139 8.139 8.343 -0.204 RESID 17 (T): N 110.397 110.397 112.765 -2.368 RESID 17 (T): HA 4.558 4.558 4.344 0.214 RESID 17 (T): CA 61.987 61.987 61.997 -0.010 RESID 17 (T): CB 70.459 70.459 69.075 1.384 RESID 17 (T): H 7.549 7.549 7.429 0.120 RESID 18 (Y): N 120.956 120.956 122.146 -1.190 RESID 18 (Y): HA 5.168 5.168 4.657 0.511 RESID 18 (Y): CA 54.823 54.823 56.577 -1.754 RESID 18 (Y): CB 37.740 37.740 39.719 -1.979 RESID 18 (Y): H 7.365 7.365 7.743 -0.378 RESID 19 (Q): N 119.670 119.670 120.585 -0.915 RESID 19 (Q): HA 5.052 5.052 4.725 0.327 RESID 19 (Q): CA 54.386 54.386 54.663 -0.278 RESID 19 (Q): CB 31.447 31.447 30.151 1.296 RESID 19 (Q): H 9.372 9.372 8.612 0.760 RESID 20 (Y): N 126.395 126.395 128.500 -2.105 RESID 20 (Y): HA 4.102 4.102 4.458 -0.356 RESID 20 (Y): CA 59.374 59.374 59.296 0.078 RESID 20 (Y): CB 39.026 39.026 39.059 -0.033 RESID 20 (Y): H 9.433 9.433 9.033 0.400 RESID 21 (D): N 128.962 128.962 126.225 2.737 RESID 21 (D): HA 4.880 4.880 4.814 0.066 RESID 21 (D): CA 52.333 52.333 53.247 -0.914 RESID 21 (D): CB 42.332 42.332 42.521 -0.189 RESID 21 (D): H 8.128 8.128 7.815 0.313 RESID 22 (E): N 124.636 124.636 123.091 1.545 RESID 22 (E): HA 3.798 3.798 3.965 -0.167 RESID 22 (E): CA 58.633 58.633 58.163 0.470 RESID 22 (E): CB 29.712 29.712 29.054 0.658 RESID 22 (E): H 8.768 8.768 8.606 0.162 RESID 23 (T): N 112.402 112.402 111.513 0.889 RESID 23 (T): HA 4.045 4.045 4.122 -0.077 RESID 23 (T): CA 65.526 65.526 63.538 1.988 RESID 23 (T): CB 68.434 68.434 68.923 -0.489 RESID 23 (T): H 8.031 8.031 7.953 0.078 RESID 24 (S): N 113.712 113.712 115.266 -1.554 RESID 24 (S): HA 4.327 4.327 4.471 -0.144 RESID 24 (S): CA 59.046 59.046 58.630 0.416 RESID 24 (S): CB 65.024 65.024 64.889 0.135 RESID 24 (S): H 7.503 7.503 7.318 0.185 RESID 25 (G): N 111.227 111.227 109.913 1.314 RESID 25 (G): CA 45.627 45.627 44.722 0.905 RESID 25 (G): H 8.304 8.304 7.951 0.353 RESID 26 (Y): N 117.907 117.907 116.515 1.392 RESID 26 (Y): HA 5.387 5.387 4.864 0.523 RESID 26 (Y): CA 55.006 55.006 56.632 -1.626 RESID 26 (Y): CB 40.743 40.743 42.143 -1.400 RESID 26 (Y): H 7.951 7.951 7.047 0.904 RESID 27 (Y): N 116.474 116.474 117.606 -1.132 RESID 27 (Y): HA 5.358 5.358 5.127 0.231 RESID 27 (Y): CA 58.243 58.243 57.259 0.984 RESID 27 (Y): CB 41.412 41.412 40.658 0.753 RESID 27 (Y): H 9.253 9.253 9.329 -0.076 RESID 28 (Y): N 122.756 122.756 125.607 -2.851 RESID 28 (Y): HA 4.778 4.778 4.059 0.719 RESID 28 (Y): CA 56.983 56.983 56.575 0.408 RESID 28 (Y): CB 41.995 41.995 40.369 1.626 RESID 28 (Y): H 9.686 9.686 9.330 0.356 RESID 29 (D): N 125.994 125.994 126.387 -0.393 RESID 29 (D): HA 4.752 4.752 3.929 0.823 RESID 29 (D): CA 49.202 49.202 49.585 -0.383 RESID 29 (D): CB 42.165 42.165 41.062 1.103 RESID 29 (D): H 7.954 7.954 7.947 0.007 RESID 30 (P): HA 4.070 4.070 4.071 -0.001 RESID 30 (P): CA 63.608 63.608 63.951 -0.343 RESID 30 (P): CB 32.592 32.592 31.760 0.832 RESID 31 (Q): N 115.244 115.244 117.721 -2.477 RESID 31 (Q): HA 4.232 4.232 4.172 0.060 RESID 31 (Q): CA 58.517 58.517 57.780 0.737 RESID 31 (Q): CB 29.305 29.305 29.190 0.115 RESID 31 (Q): H 7.989 7.989 8.431 -0.442 RESID 32 (T): N 104.641 104.641 106.258 -1.617 RESID 32 (T): HA 4.332 4.332 4.458 -0.126 RESID 32 (T): CA 61.768 61.768 62.131 -0.363 RESID 32 (T): CB 71.212 71.212 71.985 -0.773 RESID 32 (T): H 6.765 6.765 8.007 -1.242 RESID 33 (G): N 111.318 111.318 111.842 -0.524 RESID 33 (G): CA 45.527 45.527 45.190 0.337 RESID 33 (G): H 8.439 8.439 8.142 0.297 RESID 34 (L): N 118.537 118.537 118.538 -0.001 RESID 34 (L): HA 4.601 4.601 4.794 -0.193 RESID 34 (L): CA 54.021 54.021 54.301 -0.280 RESID 34 (L): CB 44.529 44.529 43.316 1.212 RESID 34 (L): H 7.422 7.422 7.000 0.422 RESID 35 (Y): N 116.166 116.166 115.181 0.985 RESID 35 (Y): HA 5.522 5.522 5.265 0.257 RESID 35 (Y): CA 57.246 57.246 56.986 0.260 RESID 35 (Y): CB 40.876 40.876 42.740 -1.864 RESID 35 (Y): H 8.692 8.692 8.823 -0.131 RESID 36 (Y): N 121.442 121.442 119.147 2.295 RESID 36 (Y): HA 4.956 4.956 4.636 0.320 RESID 36 (Y): CA 56.977 56.977 56.874 0.103 RESID 36 (Y): CB 42.714 42.714 42.481 0.233 RESID 36 (Y): H 9.745 9.745 9.620 0.125 RESID 37 (D): N 127.129 127.129 121.760 5.369 RESID 37 (D): HA 5.241 5.241 5.340 -0.099 RESID 37 (D): CA 49.282 49.282 49.920 -0.638 RESID 37 (D): CB 42.859 42.859 44.835 -1.976 RESID 37 (D): H 8.029 8.029 7.474 0.555 RESID 38 (P): HA 4.079 4.079 4.401 -0.322 RESID 38 (P): CA 63.729 63.729 64.643 -0.914 RESID 38 (P): CB 32.488 32.488 32.612 -0.124 RESID 39 (N): N 115.838 115.838 115.642 0.196 RESID 39 (N): HA 4.678 4.678 4.692 -0.014 RESID 39 (N): CA 55.719 55.719 54.580 1.139 RESID 39 (N): CB 38.987 38.987 40.084 -1.097 RESID 39 (N): H 8.232 8.232 8.512 -0.280 RESID 40 (S): N 112.476 112.476 115.284 -2.808 RESID 40 (S): HA 4.346 4.346 4.482 -0.136 RESID 40 (S): CA 58.832 58.832 56.533 2.299 RESID 40 (S): CB 64.576 64.576 63.266 1.310 RESID 40 (S): H 7.371 7.371 8.175 -0.804 RESID 41 (Q): N 114.329 114.329 124.725 -10.396 RESID 41 (Q): HA 3.780 3.780 3.848 -0.068 RESID 41 (Q): CA 58.162 58.162 57.065 1.097 RESID 41 (Q): CB 25.977 25.977 28.567 -2.590 RESID 41 (Q): H 8.203 8.203 8.336 -0.133 RESID 42 (Y): N 115.202 115.202 119.197 -3.995 RESID 42 (Y): HA 5.521 5.521 4.825 0.696 RESID 42 (Y): CA 56.636 56.636 57.523 -0.887 RESID 42 (Y): CB 40.381 40.381 36.372 4.009 RESID 42 (Y): H 7.621 7.621 6.969 0.652 RESID 43 (Y): N 118.608 118.608 124.144 -5.536 RESID 43 (Y): HA 5.695 5.695 4.605 1.090 RESID 43 (Y): CA 57.321 57.321 59.707 -2.386 RESID 43 (Y): CB 41.858 41.858 39.350 2.508 RESID 43 (Y): H 9.724 9.724 8.825 0.899 RESID 44 (Y): N 121.727 121.727 122.707 -0.980 RESID 44 (Y): HA 5.182 5.182 4.836 0.346 RESID 44 (Y): CA 56.548 56.548 56.354 0.194 RESID 44 (Y): CB 42.263 42.263 41.102 1.161 RESID 44 (Y): H 9.594 9.594 9.111 0.483 RESID 45 (N): N 125.423 125.423 126.313 -0.890 RESID 45 (N): HA 5.005 5.005 4.820 0.185 RESID 45 (N): CA 50.920 50.920 50.449 0.471 RESID 45 (N): CB 39.271 39.271 38.605 0.666 RESID 45 (N): H 8.244 8.244 8.796 -0.552 RESID 46 (A): N 126.039 126.039 126.887 -0.848 RESID 46 (A): HA 3.777 3.777 3.653 0.124 RESID 46 (A): CA 53.773 53.773 54.469 -0.696 RESID 46 (A): CB 19.155 19.155 18.534 0.621 RESID 46 (A): H 8.974 8.974 8.353 0.621 RESID 47 (Q): N 116.850 116.850 118.059 -1.209 RESID 47 (Q): HA 4.294 4.294 4.102 0.192 RESID 47 (Q): CA 58.628 58.628 58.233 0.396 RESID 47 (Q): CB 28.523 28.523 29.117 -0.594 RESID 47 (Q): H 8.349 8.349 8.447 -0.098 RESID 48 (S): N 111.872 111.872 110.761 1.111 RESID 48 (S): HA 4.474 4.474 4.619 -0.145 RESID 48 (S): CA 57.580 57.580 58.086 -0.506 RESID 48 (S): CB 64.262 64.262 64.984 -0.722 RESID 48 (S): H 7.544 7.544 7.606 -0.062 RESID 49 (Q): N 118.063 118.063 116.689 1.374 RESID 49 (Q): HA 3.721 3.721 3.662 0.059 RESID 49 (Q): CA 57.175 57.175 57.325 -0.150 RESID 49 (Q): CB 25.933 25.933 26.817 -0.884 RESID 49 (Q): H 7.969 7.969 7.819 0.150 RESID 50 (Q): N 116.254 116.254 117.175 -0.921 RESID 50 (Q): HA 4.819 4.819 4.575 0.244 RESID 50 (Q): CA 54.501 54.501 54.780 -0.279 RESID 50 (Q): CB 33.410 33.410 30.927 2.483 RESID 50 (Q): H 7.180 7.180 7.294 -0.114 RESID 51 (Y): N 121.463 121.463 119.800 1.663 RESID 51 (Y): HA 5.680 5.680 5.547 0.133 RESID 51 (Y): CA 58.170 58.170 57.129 1.041 RESID 51 (Y): CB 40.066 40.066 40.112 -0.046 RESID 51 (Y): H 8.931 8.931 8.673 0.258 RESID 52 (L): N 122.429 122.429 120.592 1.837 RESID 52 (L): HA 5.548 5.548 5.430 0.118 RESID 52 (L): CA 54.433 54.433 53.477 0.956 RESID 52 (L): CB 48.049 48.049 46.864 1.185 RESID 52 (L): H 9.726 9.726 9.187 0.539 RESID 53 (Y): N 117.639 117.639 114.024 3.615 RESID 53 (Y): HA 5.877 5.877 5.466 0.411 RESID 53 (Y): CA 55.717 55.717 56.066 -0.349 RESID 53 (Y): CB 42.127 42.127 41.734 0.393 RESID 53 (Y): H 9.533 9.533 8.986 0.547 RESID 54 (W): N 122.206 122.206 124.227 -2.021 RESID 54 (W): HA 4.506 4.506 4.597 -0.091 RESID 54 (W): CA 56.813 56.813 56.742 0.071 RESID 54 (W): CB 30.348 30.348 30.917 -0.569 RESID 54 (W): H 9.253 9.253 9.240 0.013 RESID 55 (D): N 128.978 128.978 125.281 3.697 RESID 55 (D): HA 4.695 4.695 4.639 0.056 RESID 55 (D): CA 51.883 51.883 52.819 -0.936 RESID 55 (D): CB 42.843 42.843 42.915 -0.072 RESID 55 (D): H 8.031 8.031 7.273 0.758 RESID 56 (G): N 111.521 111.521 111.502 0.019 RESID 56 (G): CA 46.775 46.775 46.048 0.727 RESID 56 (G): H 8.548 8.548 8.507 0.041 RESID 57 (E): N 120.202 120.202 119.228 0.974 RESID 57 (E): HA 4.293 4.293 4.073 0.220 RESID 57 (E): CA 58.318 58.318 58.220 0.098 RESID 57 (E): CB 29.883 29.883 29.674 0.209 RESID 57 (E): H 8.188 8.188 8.253 -0.065 RESID 58 (R): N 116.912 116.912 115.352 1.560 RESID 58 (R): HA 4.131 4.131 4.444 -0.313 RESID 58 (R): CA 56.442 56.442 55.054 1.388 RESID 58 (R): CB 31.887 31.887 31.471 0.416 RESID 58 (R): H 7.636 7.636 7.649 -0.013 RESID 59 (R): N 116.563 116.563 116.984 -0.421 RESID 59 (R): HA 3.237 3.237 3.285 -0.048 RESID 59 (R): CA 56.732 56.732 56.721 0.011 RESID 59 (R): CB 26.634 26.634 26.987 -0.353 RESID 59 (R): H 7.878 7.878 7.718 0.160 RESID 60 (T): N 109.170 109.170 109.941 -0.771 RESID 60 (T): HA 4.516 4.516 4.519 -0.003 RESID 60 (T): CA 60.050 60.050 59.857 0.193 RESID 60 (T): CB 69.758 69.758 72.229 -2.471 RESID 60 (T): H 6.591 6.591 6.839 -0.248 RESID 61 (Y): N 120.491 120.491 121.790 -1.299 RESID 61 (Y): HA 5.075 5.075 5.265 -0.190 RESID 61 (Y): CA 57.393 57.393 56.263 1.130 RESID 61 (Y): CB 40.381 40.381 39.390 0.991 RESID 61 (Y): H 7.474 7.474 8.418 -0.944 RESID 62 (V): N 123.115 123.115 119.558 3.557 RESID 62 (V): HA 4.644 4.644 4.655 -0.011 RESID 62 (V): CA 58.610 58.610 58.005 0.605 RESID 62 (V): CB 34.418 34.418 34.045 0.373 RESID 62 (V): H 9.176 9.176 8.484 0.692 RESID 63 (P): HA 4.764 4.764 4.820 -0.056 RESID 63 (P): CA 63.641 63.641 62.242 1.399 RESID 63 (P): CB 32.558 32.558 31.618 0.940 RESID 64 (A): N 126.032 126.032 127.072 -1.040 RESID 64 (A): HA 4.645 4.645 4.414 0.231 RESID 64 (A): CA 52.126 52.126 53.203 -1.077 RESID 64 (A): CB 19.752 19.752 18.563 1.189 RESID 64 (A): H 8.708 8.708 8.246 0.462 RESID 65 (L): N 120.884 120.884 118.753 2.131 RESID 65 (L): HA 4.491 4.491 4.012 0.479 RESID 65 (L): CA 55.656 55.656 57.590 -1.934 RESID 65 (L): CB 42.638 42.638 41.903 0.735 RESID 65 (L): H 8.469 8.469 7.927 0.542 RESID 66 (E): N 115.912 115.912 121.007 -5.095 RESID 66 (E): HA 4.546 4.546 3.959 0.587 RESID 66 (E): CA 55.780 55.780 59.232 -3.452 RESID 66 (E): CB 33.027 33.027 29.112 3.915 RESID 66 (E): H 8.328 8.328 8.211 0.117 RESID 67 (Q): N 120.380 120.380 117.706 2.674 RESID 67 (Q): HA 4.482 4.482 4.324 0.158 RESID 67 (Q): CA 55.771 55.771 57.030 -1.259 RESID 67 (Q): CB 29.740 29.740 28.162 1.579 RESID 67 (Q): H 8.478 8.478 8.405 0.073 RESID 68 (S): N 116.287 116.287 116.226 0.061 RESID 68 (S): HA 4.575 4.575 4.325 0.250 RESID 68 (S): CA 58.309 58.309 57.876 0.433 RESID 68 (S): CB 64.119 64.119 63.393 0.726 RESID 68 (S): H 8.370 8.370 7.537 0.833 RESID 69 (A): N 125.968 125.968 123.489 2.479 RESID 69 (A): HA 4.443 4.443 4.016 0.427 RESID 69 (A): CA 52.982 52.982 52.752 0.230 RESID 69 (A): CB 19.365 19.365 17.173 2.192 RESID 69 (A): H 8.533 8.533 7.896 0.637 RESID 70 (D): N 118.262 118.262 120.627 -2.365 RESID 70 (D): HA 4.682 4.682 4.332 0.350 RESID 70 (D): CA 54.469 54.469 56.133 -1.664 RESID 70 (D): CB 41.379 41.379 41.472 -0.093 RESID 70 (D): H 8.300 8.300 8.669 -0.369 RESID 71 (G): N 108.495 108.495 108.132 0.363 RESID 71 (G): CA 45.822 45.822 46.047 -0.225 RESID 71 (G): H 8.291 8.291 8.632 -0.341 RESID 72 (H): N 118.240 118.240 118.289 -0.049 RESID 72 (H): HA 4.767 4.767 4.769 -0.002 RESID 72 (H): CA 55.846 55.846 55.098 0.748 RESID 72 (H): CB 29.363 29.363 30.365 -1.002 RESID 72 (H): H 8.354 8.354 8.343 0.011 RESID 73 (K): N 121.591 121.591 121.076 0.515 RESID 73 (K): HA 4.443 4.443 4.448 -0.005 RESID 73 (K): CA 56.601 56.601 55.584 1.017 RESID 73 (K): CB 33.133 33.133 34.300 -1.167 RESID 73 (K): H 8.457 8.457 7.780 0.677 RESID 74 (E): N 122.169 122.169 118.651 3.518 RESID 74 (E): HA 4.494 4.494 4.626 -0.132 RESID 74 (E): CA 56.565 56.565 55.712 0.853 RESID 74 (E): CB 30.327 30.327 31.679 -1.352 RESID 74 (E): H 8.669 8.669 8.496 0.173 RESID 75 (T): N 114.560 114.560 114.573 -0.013 RESID 75 (T): HA 4.463 4.463 4.108 0.355 RESID 75 (T): CA 61.998 61.998 63.617 -1.619 RESID 75 (T): CB 69.901 69.901 68.323 1.578 RESID 75 (T): H 8.313 8.313 8.639 -0.326 RESID 76 (G): N 110.986 110.986 109.396 1.590 RESID 76 (G): CA 45.394 45.394 45.395 -0.001 RESID 76 (G): H 8.493 8.493 7.577 0.916 RESID 77 (A): N 123.316 123.316 121.884 1.432 RESID 77 (A): HA 4.634 4.634 4.895 -0.261 RESID 77 (A): CA 50.611 50.611 50.038 0.573 RESID 77 (A): CB 18.471 18.471 20.454 -1.983 RESID 77 (A): H 8.025 8.025 8.192 -0.167 RESID 78 (P): HA 4.728 4.728 4.261 0.467 RESID 78 (P): CA 62.969 62.969 62.896 0.073 RESID 79 (S): N 116.876 116.876 119.847 -2.971 RESID 79 (S): HA 4.543 4.543 4.063 0.480 RESID 79 (S): CA 58.548 58.548 58.976 -0.428 RESID 79 (S): CB 63.972 63.972 63.325 0.647 RESID 79 (S): H 8.627 8.627 8.523 0.104 RESID 80 (K): N 122.282 122.282 120.265 2.017 RESID 80 (K): HA 4.397 4.397 4.141 0.256 RESID 80 (K): CA 56.628 56.628 57.647 -1.019 RESID 80 (K): CB 33.268 33.268 31.775 1.493 RESID 80 (K): H 8.359 8.359 8.264 0.095 RESID 81 (E): N 121.390 121.390 116.561 4.829 RESID 81 (E): HA 4.387 4.387 4.431 -0.044 RESID 81 (E): CA 56.773 56.773 56.498 0.275 RESID 81 (E): CB 30.374 30.374 30.710 -0.336 RESID 81 (E): H 8.521 8.521 8.304 0.217 RESID 82 (G): N 109.657 109.657 110.251 -0.594 RESID 82 (G): CA 45.733 45.733 45.613 0.120 RESID 82 (G): H 8.491 8.491 8.231 0.260 RESID 83 (K): N 120.424 120.424 120.350 0.074 RESID 83 (K): HA 4.395 4.395 4.510 -0.115 RESID 83 (K): CA 56.900 56.900 55.953 0.947 RESID 83 (K): CB 33.222 33.222 32.429 0.793 RESID 83 (K): H 8.237 8.237 8.231 0.006 RESID 84 (E): N 120.758 120.758 118.339 2.419 RESID 84 (E): HA 4.378 4.378 4.044 0.334 RESID 84 (E): CA 56.735 56.735 58.615 -1.880 RESID 84 (E): CB 30.602 30.602 29.184 1.418 RESID 84 (E): H 8.571 8.571 8.471 0.100 RESID 85 (K): N 122.155 122.155 114.725 7.430 RESID 85 (K): HA 4.411 4.411 4.487 -0.076 RESID 85 (K): CA 56.321 56.321 56.074 0.247 RESID 85 (K): CB 33.193 33.193 32.101 1.092 RESID 85 (K): H 8.558 8.558 7.793 0.765 RESID 86 (K): N 122.185 122.185 120.605 1.580 RESID 86 (K): HA 4.372 4.372 4.494 -0.122 RESID 86 (K): CA 56.669 56.669 55.801 0.868 RESID 86 (K): CB 33.268 33.268 32.895 0.373 RESID 86 (K): H 8.397 8.397 8.240 0.157 RESID 87 (E): N 124.443 124.443 121.278 3.165 RESID 87 (E): HA 4.524 4.524 4.113 0.411 RESID 87 (E): CA 58.257 58.257 58.114 0.143 RESID 87 (E): CB 33.559 33.559 29.944 3.615 RESID 87 (E): H 8.175 8.175 8.528 -0.353 RESID 89 (H): HA 4.787 4.787 4.424 0.363 RESID 89 (H): CA 55.754 55.754 57.310 -1.556 RESID 89 (H): CB 30.327 30.327 30.225 0.102 RESID 90 (K): N 122.178 122.178 124.910 -2.732 RESID 90 (K): HA 4.397 4.397 4.347 0.050 RESID 90 (K): CA 56.597 56.597 56.237 0.360 RESID 90 (K): CB 33.222 33.222 33.231 -0.009 RESID 90 (K): H 8.335 8.335 7.920 0.415 RESID 91 (T): N 121.268 121.268 114.159 7.109 RESID 91 (T): HA 4.453 4.453 4.006 0.447 RESID 91 (T): CA 61.956 61.956 63.261 -1.305 RESID 91 (T): CB 69.916 69.916 68.517 1.399 RESID 91 (T): H 8.047 8.047 7.858 0.189 N HA C CA CB H RESID 6 (S): 1.689 0.314 ----- 0.089 1.272 0.456 RESID 7 (Y): -0.121 -0.027 ----- -0.210 0.453 0.460 RESID 8 (S): 0.824 0.519 ----- -0.737 0.898 0.489 RESID 9 (Q): 2.320 -0.181 ----- 2.039 -0.462 0.580 RESID 10 (Y): 0.359 0.379 ----- -2.497 2.188 0.143 RESID 11 (P): ----- 0.156 ----- -0.741 -0.402 ----- RESID 12 (V): 1.258 -0.419 ----- 0.417 0.820 -0.221 RESID 13 (P): ----- -0.540 ----- 0.647 -0.128 ----- RESID 14 (D): 1.529 0.092 ----- -0.224 -2.507 -0.201 RESID 15 (V): -2.281 0.743 ----- -1.121 0.098 -0.134 RESID 16 (S): 2.235 0.310 ----- 0.223 0.007 -0.204 RESID 17 (T): -2.368 0.214 ----- -0.010 1.384 0.120 RESID 18 (Y): -1.190 0.511 ----- -1.754 -1.979 -0.378 RESID 19 (Q): -0.915 0.327 ----- -0.278 1.296 0.760 RESID 20 (Y): -2.105 -0.356 ----- 0.078 -0.033 0.400 RESID 21 (D): 2.737 0.066 ----- -0.914 -0.189 0.313 RESID 22 (E): 1.545 -0.167 ----- 0.470 0.658 0.162 RESID 23 (T): 0.889 -0.077 ----- 1.988 -0.489 0.078 RESID 24 (S): -1.554 -0.144 ----- 0.416 0.135 0.185 RESID 25 (G): 1.314 ----- ----- 0.905 ----- 0.353 RESID 26 (Y): 1.392 0.523 ----- -1.626 -1.400 0.904 RESID 27 (Y): -1.132 0.231 ----- 0.984 0.753 -0.076 RESID 28 (Y): -2.851 0.719 ----- 0.408 1.626 0.356 RESID 29 (D): -0.393 0.823 ----- -0.383 1.103 0.007 RESID 30 (P): ----- -0.001 ----- -0.343 0.832 ----- RESID 31 (Q): -2.477 0.060 ----- 0.737 0.115 -0.442 RESID 32 (T): -1.617 -0.126 ----- -0.363 -0.773 -1.242 RESID 33 (G): -0.524 ----- ----- 0.337 ----- 0.297 RESID 34 (L): -0.001 -0.193 ----- -0.280 1.212 0.422 RESID 35 (Y): 0.985 0.257 ----- 0.260 -1.864 -0.131 RESID 36 (Y): 2.295 0.320 ----- 0.103 0.233 0.125 RESID 37 (D): 5.369 -0.099 ----- -0.638 -1.976 0.555 RESID 38 (P): ----- -0.322 ----- -0.914 -0.124 ----- RESID 39 (N): 0.196 -0.014 ----- 1.139 -1.097 -0.280 RESID 40 (S): -2.808 -0.136 ----- 2.299 1.310 -0.804 RESID 41 (Q): -10.396 -0.068 ----- 1.097 -2.590 -0.133 RESID 42 (Y): -3.995 0.696 ----- -0.887 4.009 0.652 RESID 43 (Y): -5.536 1.090 ----- -2.386 2.508 0.899 RESID 44 (Y): -0.980 0.346 ----- 0.194 1.161 0.483 RESID 45 (N): -0.890 0.185 ----- 0.471 0.666 -0.552 RESID 46 (A): -0.848 0.124 ----- -0.696 0.621 0.621 RESID 47 (Q): -1.209 0.192 ----- 0.396 -0.594 -0.098 RESID 48 (S): 1.111 -0.145 ----- -0.506 -0.722 -0.062 RESID 49 (Q): 1.374 0.059 ----- -0.150 -0.884 0.150 RESID 50 (Q): -0.921 0.244 ----- -0.279 2.483 -0.114 RESID 51 (Y): 1.663 0.133 ----- 1.041 -0.046 0.258 RESID 52 (L): 1.837 0.118 ----- 0.956 1.185 0.539 RESID 53 (Y): 3.615 0.411 ----- -0.349 0.393 0.547 RESID 54 (W): -2.021 -0.091 ----- 0.071 -0.569 0.013 RESID 55 (D): 3.697 0.056 ----- -0.936 -0.072 0.758 RESID 56 (G): 0.019 ----- ----- 0.727 ----- 0.041 RESID 57 (E): 0.974 0.220 ----- 0.098 0.209 -0.065 RESID 58 (R): 1.560 -0.313 ----- 1.388 0.416 -0.013 RESID 59 (R): -0.421 -0.048 ----- 0.011 -0.353 0.160 RESID 60 (T): -0.771 -0.003 ----- 0.193 -2.471 -0.248 RESID 61 (Y): -1.299 -0.190 ----- 1.130 0.991 -0.944 RESID 62 (V): 3.557 -0.011 ----- 0.605 0.373 0.692 RESID 63 (P): ----- -0.056 ----- 1.399 0.940 ----- RESID 64 (A): -1.040 0.231 ----- -1.077 1.189 0.462 RESID 65 (L): 2.131 0.479 ----- -1.934 0.735 0.542 RESID 66 (E): -5.095 0.587 ----- -3.452 3.915 0.117 RESID 67 (Q): 2.674 0.158 ----- -1.259 1.579 0.073 RESID 68 (S): 0.061 0.250 ----- 0.433 0.726 0.833 RESID 69 (A): 2.479 0.427 ----- 0.230 2.192 0.637 RESID 70 (D): -2.365 0.350 ----- -1.664 -0.093 -0.369 RESID 71 (G): 0.363 ----- ----- -0.225 ----- -0.341 RESID 72 (H): -0.049 -0.002 ----- 0.748 -1.002 0.011 RESID 73 (K): 0.515 -0.005 ----- 1.017 -1.167 0.677 RESID 74 (E): 3.518 -0.132 ----- 0.853 -1.352 0.173 RESID 75 (T): -0.013 0.355 ----- -1.619 1.578 -0.326 RESID 76 (G): 1.590 ----- ----- -0.001 ----- 0.916 RESID 77 (A): 1.432 -0.261 ----- 0.573 -1.983 -0.167 RESID 78 (P): ----- 0.467 ----- 0.073 ----- ----- RESID 79 (S): -2.971 0.480 ----- -0.428 0.647 0.104 RESID 80 (K): 2.017 0.256 ----- -1.019 1.493 0.095 RESID 81 (E): 4.829 -0.044 ----- 0.275 -0.336 0.217 RESID 82 (G): -0.594 ----- ----- 0.120 ----- 0.260 RESID 83 (K): 0.074 -0.115 ----- 0.947 0.793 0.006 RESID 84 (E): 2.419 0.334 ----- -1.880 1.418 0.100 RESID 85 (K): 7.430 -0.076 ----- 0.247 1.092 0.765 RESID 86 (K): 1.580 -0.122 ----- 0.868 0.373 0.157 RESID 87 (E): 3.165 0.411 ----- 0.143 3.615 -0.353 RESID 89 (H): ----- 0.363 ----- -1.556 0.102 ----- RESID 90 (K): -2.732 0.050 ----- 0.360 -0.009 0.415 RESID 91 (T): 7.109 0.447 ----- -1.305 1.399 0.189 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 79 Average Difference: -0.308 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 80 Average Difference: -0.149 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 86 Average Difference: 0.006 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 79 Average Difference: -0.380 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 79 Average Difference: -0.146 +/- 0.426 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 123.609 -0.320 RESID 5 (E): HA 4.534 4.534 4.449 0.085 RESID 5 (E): CA 63.240 63.240 56.098 7.142 RESID 5 (E): CB 32.225 32.225 30.297 1.928 RESID 5 (E): H 8.538 8.538 8.528 0.010 RESID 6 (S): N 115.506 115.506 117.122 -1.616 RESID 6 (S): HA 4.552 4.552 4.357 0.195 RESID 6 (S): CA 58.231 58.231 58.191 0.040 RESID 6 (S): CB 64.028 64.028 63.168 0.860 RESID 6 (S): H 8.435 8.435 8.128 0.307 RESID 7 (Y): N 121.104 121.104 124.286 -3.182 RESID 7 (Y): HA 4.742 4.742 4.473 0.269 RESID 7 (Y): CA 57.611 57.611 57.973 -0.362 RESID 7 (Y): CB 39.176 39.176 38.087 1.089 RESID 7 (Y): H 8.137 8.137 8.265 -0.128 RESID 8 (S): N 116.875 116.875 114.891 1.984 RESID 8 (S): HA 4.539 4.539 4.035 0.504 RESID 8 (S): CA 58.327 58.327 58.632 -0.305 RESID 8 (S): CB 63.958 63.958 62.748 1.210 RESID 8 (S): H 8.364 8.364 7.739 0.625 RESID 9 (Q): N 120.999 120.999 121.687 -0.688 RESID 9 (Q): HA 4.443 4.443 4.331 0.112 RESID 9 (Q): CA 56.678 56.678 58.230 -1.552 RESID 9 (Q): CB 30.372 30.372 29.729 0.643 RESID 9 (Q): H 8.414 8.414 8.666 -0.252 RESID 10 (Y): N 121.815 121.815 117.943 3.872 RESID 10 (Y): HA 4.974 4.974 5.001 -0.027 RESID 10 (Y): CA 56.383 56.383 55.680 0.703 RESID 10 (Y): CB 40.009 40.009 39.720 0.289 RESID 10 (Y): H 8.549 8.549 7.947 0.602 RESID 11 (P): HA 4.616 4.616 4.373 0.243 RESID 11 (P): CA 61.999 61.999 63.033 -1.034 RESID 11 (P): CB 32.203 32.203 32.627 -0.424 RESID 12 (V): N 120.450 120.450 117.833 2.617 RESID 12 (V): HA 3.800 3.800 4.196 -0.396 RESID 12 (V): CA 60.457 60.457 59.642 0.815 RESID 12 (V): CB 32.251 32.251 31.948 0.303 RESID 12 (V): H 8.074 8.074 8.146 -0.072 RESID 13 (P): HA 4.018 4.018 4.510 -0.492 RESID 13 (P): CA 63.180 63.180 62.557 0.623 RESID 13 (P): CB 32.632 32.632 32.659 -0.027 RESID 14 (D): N 120.579 120.579 119.458 1.121 RESID 14 (D): HA 4.711 4.711 4.500 0.211 RESID 14 (D): CA 52.074 52.074 52.609 -0.535 RESID 14 (D): CB 41.050 41.050 43.593 -2.543 RESID 14 (D): H 8.148 8.148 8.212 -0.064 RESID 15 (V): N 120.884 120.884 125.628 -4.744 RESID 15 (V): HA 2.170 2.170 1.756 0.414 RESID 15 (V): CA 62.769 62.769 63.186 -0.417 RESID 15 (V): CB 30.897 30.897 31.217 -0.320 RESID 15 (V): H 8.161 8.161 8.101 0.060 RESID 16 (S): N 116.885 116.885 115.270 1.615 RESID 16 (S): HA 4.294 4.294 4.152 0.142 RESID 16 (S): CA 61.011 61.011 60.547 0.464 RESID 16 (S): CB 63.004 63.004 63.000 0.004 RESID 16 (S): H 8.139 8.139 8.594 -0.455 RESID 17 (T): N 110.397 110.397 114.593 -4.196 RESID 17 (T): HA 4.558 4.558 4.486 0.072 RESID 17 (T): CA 61.987 61.987 61.637 0.350 RESID 17 (T): CB 70.459 70.459 69.374 1.085 RESID 17 (T): H 7.549 7.549 7.182 0.367 RESID 18 (Y): N 120.956 120.956 121.011 -0.055 RESID 18 (Y): HA 5.168 5.168 4.735 0.433 RESID 18 (Y): CA 54.823 54.823 56.419 -1.596 RESID 18 (Y): CB 37.740 37.740 39.309 -1.569 RESID 18 (Y): H 7.365 7.365 7.825 -0.460 RESID 19 (Q): N 119.670 119.670 119.973 -0.303 RESID 19 (Q): HA 5.052 5.052 4.751 0.301 RESID 19 (Q): CA 54.386 54.386 54.364 0.022 RESID 19 (Q): CB 31.447 31.447 30.354 1.093 RESID 19 (Q): H 9.372 9.372 8.876 0.496 RESID 20 (Y): N 126.395 126.395 128.343 -1.948 RESID 20 (Y): HA 4.102 4.102 4.354 -0.252 RESID 20 (Y): CA 59.374 59.374 59.366 0.008 RESID 20 (Y): CB 39.026 39.026 39.001 0.026 RESID 20 (Y): H 9.433 9.433 9.050 0.383 RESID 21 (D): N 128.962 128.962 127.667 1.295 RESID 21 (D): HA 4.880 4.880 4.877 0.003 RESID 21 (D): CA 52.333 52.333 53.500 -1.167 RESID 21 (D): CB 42.332 42.332 41.606 0.726 RESID 21 (D): H 8.128 8.128 8.161 -0.033 RESID 22 (E): N 124.636 124.636 122.239 2.397 RESID 22 (E): HA 3.798 3.798 3.885 -0.087 RESID 22 (E): CA 58.633 58.633 58.659 -0.026 RESID 22 (E): CB 29.712 29.712 28.974 0.738 RESID 22 (E): H 8.768 8.768 8.809 -0.041 RESID 23 (T): N 112.402 112.402 112.739 -0.337 RESID 23 (T): HA 4.045 4.045 4.148 -0.103 RESID 23 (T): CA 65.526 65.526 64.205 1.321 RESID 23 (T): CB 68.434 68.434 68.825 -0.391 RESID 23 (T): H 8.031 8.031 8.159 -0.128 RESID 24 (S): N 113.712 113.712 113.288 0.424 RESID 24 (S): HA 4.327 4.327 4.518 -0.191 RESID 24 (S): CA 59.046 59.046 58.878 0.168 RESID 24 (S): CB 65.024 65.024 66.622 -1.598 RESID 24 (S): H 7.503 7.503 7.828 -0.325 RESID 25 (G): N 111.227 111.227 110.669 0.558 RESID 25 (G): CA 45.627 45.627 45.221 0.406 RESID 25 (G): H 8.304 8.304 8.198 0.106 RESID 26 (Y): N 117.907 117.907 117.468 0.439 RESID 26 (Y): HA 5.387 5.387 4.952 0.435 RESID 26 (Y): CA 55.006 55.006 57.001 -1.995 RESID 26 (Y): CB 40.743 40.743 41.658 -0.915 RESID 26 (Y): H 7.951 7.951 7.156 0.795 RESID 27 (Y): N 116.474 116.474 117.073 -0.599 RESID 27 (Y): HA 5.358 5.358 5.191 0.167 RESID 27 (Y): CA 58.243 58.243 57.164 1.079 RESID 27 (Y): CB 41.412 41.412 41.299 0.113 RESID 27 (Y): H 9.253 9.253 9.586 -0.333 RESID 28 (Y): N 122.756 122.756 122.013 0.743 RESID 28 (Y): HA 4.778 4.778 4.539 0.239 RESID 28 (Y): CA 56.983 56.983 55.583 1.400 RESID 28 (Y): CB 41.995 41.995 42.194 -0.199 RESID 28 (Y): H 9.686 9.686 9.193 0.493 RESID 29 (D): N 125.994 125.994 125.282 0.712 RESID 29 (D): HA 4.752 4.752 4.343 0.409 RESID 29 (D): CA 49.202 49.202 49.479 -0.277 RESID 29 (D): CB 42.165 42.165 41.250 0.915 RESID 29 (D): H 7.954 7.954 8.164 -0.210 RESID 30 (P): HA 4.070 4.070 4.075 -0.005 RESID 30 (P): CA 63.608 63.608 64.193 -0.585 RESID 30 (P): CB 32.592 32.592 31.647 0.945 RESID 31 (Q): N 115.244 115.244 117.235 -1.991 RESID 31 (Q): HA 4.232 4.232 4.152 0.080 RESID 31 (Q): CA 58.517 58.517 57.670 0.846 RESID 31 (Q): CB 29.305 29.305 29.178 0.127 RESID 31 (Q): H 7.989 7.989 8.672 -0.683 RESID 32 (T): N 104.641 104.641 107.276 -2.635 RESID 32 (T): HA 4.332 4.332 4.441 -0.109 RESID 32 (T): CA 61.768 61.768 62.431 -0.662 RESID 32 (T): CB 71.212 71.212 71.862 -0.650 RESID 32 (T): H 6.765 6.765 7.738 -0.973 RESID 33 (G): N 111.318 111.318 112.874 -1.556 RESID 33 (G): CA 45.527 45.527 45.296 0.231 RESID 33 (G): H 8.439 8.439 8.232 0.207 RESID 34 (L): N 118.537 118.537 117.421 1.116 RESID 34 (L): HA 4.601 4.601 4.825 -0.224 RESID 34 (L): CA 54.021 54.021 53.177 0.844 RESID 34 (L): CB 44.529 44.529 44.666 -0.137 RESID 34 (L): H 7.422 7.422 6.945 0.477 RESID 35 (Y): N 116.166 116.166 117.128 -0.962 RESID 35 (Y): HA 5.522 5.522 5.436 0.086 RESID 35 (Y): CA 57.246 57.246 57.290 -0.044 RESID 35 (Y): CB 40.876 40.876 41.856 -0.980 RESID 35 (Y): H 8.692 8.692 8.979 -0.287 RESID 36 (Y): N 121.442 121.442 119.940 1.502 RESID 36 (Y): HA 4.956 4.956 4.797 0.159 RESID 36 (Y): CA 56.977 56.977 57.005 -0.028 RESID 36 (Y): CB 42.714 42.714 42.590 0.124 RESID 36 (Y): H 9.745 9.745 9.666 0.079 RESID 37 (D): N 127.129 127.129 123.092 4.037 RESID 37 (D): HA 5.241 5.241 4.881 0.360 RESID 37 (D): CA 49.282 49.282 49.542 -0.260 RESID 37 (D): CB 42.859 42.859 44.294 -1.435 RESID 37 (D): H 8.029 8.029 7.790 0.239 RESID 38 (P): HA 4.079 4.079 4.502 -0.423 RESID 38 (P): CA 63.729 63.729 64.156 -0.427 RESID 38 (P): CB 32.488 32.488 32.576 -0.088 RESID 39 (N): N 115.838 115.838 117.415 -1.577 RESID 39 (N): HA 4.678 4.678 4.683 -0.005 RESID 39 (N): CA 55.719 55.719 54.306 1.413 RESID 39 (N): CB 38.987 38.987 40.422 -1.435 RESID 39 (N): H 8.232 8.232 8.973 -0.741 RESID 40 (S): N 112.476 112.476 116.197 -3.721 RESID 40 (S): HA 4.346 4.346 4.722 -0.376 RESID 40 (S): CA 58.832 58.832 56.547 2.285 RESID 40 (S): CB 64.576 64.576 63.551 1.024 RESID 40 (S): H 7.371 7.371 8.221 -0.850 RESID 41 (Q): N 114.329 114.329 121.389 -7.060 RESID 41 (Q): HA 3.780 3.780 3.646 0.134 RESID 41 (Q): CA 58.162 58.162 56.385 1.777 RESID 41 (Q): CB 25.977 25.977 28.413 -2.436 RESID 41 (Q): H 8.203 8.203 8.547 -0.344 RESID 42 (Y): N 115.202 115.202 117.564 -2.362 RESID 42 (Y): HA 5.521 5.521 4.818 0.703 RESID 42 (Y): CA 56.636 56.636 57.452 -0.816 RESID 42 (Y): CB 40.381 40.381 37.070 3.311 RESID 42 (Y): H 7.621 7.621 7.331 0.290 RESID 43 (Y): N 118.608 118.608 124.743 -6.135 RESID 43 (Y): HA 5.695 5.695 4.663 1.032 RESID 43 (Y): CA 57.321 57.321 59.041 -1.720 RESID 43 (Y): CB 41.858 41.858 38.991 2.867 RESID 43 (Y): H 9.724 9.724 8.815 0.909 RESID 44 (Y): N 121.727 121.727 126.006 -4.279 RESID 44 (Y): HA 5.182 5.182 4.757 0.425 RESID 44 (Y): CA 56.548 56.548 56.457 0.091 RESID 44 (Y): CB 42.263 42.263 39.031 3.232 RESID 44 (Y): H 9.594 9.594 9.397 0.197 RESID 45 (N): N 125.423 125.423 127.682 -2.259 RESID 45 (N): HA 5.005 5.005 4.651 0.354 RESID 45 (N): CA 50.920 50.920 50.877 0.043 RESID 45 (N): CB 39.271 39.271 38.013 1.258 RESID 45 (N): H 8.244 8.244 8.701 -0.457 RESID 46 (A): N 126.039 126.039 127.333 -1.294 RESID 46 (A): HA 3.777 3.777 3.298 0.479 RESID 46 (A): CA 53.773 53.773 54.645 -0.872 RESID 46 (A): CB 19.155 19.155 18.404 0.751 RESID 46 (A): H 8.974 8.974 7.878 1.096 RESID 47 (Q): N 116.850 116.850 119.195 -2.345 RESID 47 (Q): HA 4.294 4.294 4.040 0.254 RESID 47 (Q): CA 58.628 58.628 58.282 0.346 RESID 47 (Q): CB 28.523 28.523 28.991 -0.468 RESID 47 (Q): H 8.349 8.349 8.571 -0.222 RESID 48 (S): N 111.872 111.872 110.849 1.023 RESID 48 (S): HA 4.474 4.474 4.628 -0.154 RESID 48 (S): CA 57.580 57.580 57.617 -0.037 RESID 48 (S): CB 64.262 64.262 64.512 -0.250 RESID 48 (S): H 7.544 7.544 7.653 -0.109 RESID 49 (Q): N 118.063 118.063 117.226 0.837 RESID 49 (Q): HA 3.721 3.721 3.629 0.092 RESID 49 (Q): CA 57.175 57.175 57.409 -0.234 RESID 49 (Q): CB 25.933 25.933 26.940 -1.007 RESID 49 (Q): H 7.969 7.969 7.588 0.381 RESID 50 (Q): N 116.254 116.254 116.996 -0.742 RESID 50 (Q): HA 4.819 4.819 4.579 0.240 RESID 50 (Q): CA 54.501 54.501 54.835 -0.334 RESID 50 (Q): CB 33.410 33.410 31.105 2.305 RESID 50 (Q): H 7.180 7.180 7.354 -0.174 RESID 51 (Y): N 121.463 121.463 120.819 0.644 RESID 51 (Y): HA 5.680 5.680 5.663 0.017 RESID 51 (Y): CA 58.170 58.170 56.825 1.345 RESID 51 (Y): CB 40.066 40.066 40.019 0.047 RESID 51 (Y): H 8.931 8.931 8.743 0.188 RESID 52 (L): N 122.429 122.429 123.024 -0.595 RESID 52 (L): HA 5.548 5.548 5.483 0.065 RESID 52 (L): CA 54.433 54.433 53.226 1.207 RESID 52 (L): CB 48.049 48.049 46.462 1.587 RESID 52 (L): H 9.726 9.726 9.275 0.451 RESID 53 (Y): N 117.639 117.639 114.720 2.919 RESID 53 (Y): HA 5.877 5.877 5.446 0.431 RESID 53 (Y): CA 55.717 55.717 55.662 0.055 RESID 53 (Y): CB 42.127 42.127 41.739 0.389 RESID 53 (Y): H 9.533 9.533 9.181 0.352 RESID 54 (W): N 122.206 122.206 124.803 -2.597 RESID 54 (W): HA 4.506 4.506 4.233 0.273 RESID 54 (W): CA 56.813 56.813 57.352 -0.539 RESID 54 (W): CB 30.348 30.348 30.353 -0.005 RESID 54 (W): H 9.253 9.253 9.310 -0.057 RESID 55 (D): N 128.978 128.978 127.538 1.440 RESID 55 (D): HA 4.695 4.695 4.597 0.098 RESID 55 (D): CA 51.883 51.883 52.485 -0.602 RESID 55 (D): CB 42.843 42.843 41.499 1.344 RESID 55 (D): H 8.031 8.031 7.739 0.292 RESID 56 (G): N 111.521 111.521 110.640 0.881 RESID 56 (G): CA 46.775 46.775 46.193 0.582 RESID 56 (G): H 8.548 8.548 8.307 0.241 RESID 57 (E): N 120.202 120.202 119.148 1.054 RESID 57 (E): HA 4.293 4.293 4.121 0.172 RESID 57 (E): CA 58.318 58.318 57.991 0.327 RESID 57 (E): CB 29.883 29.883 29.631 0.252 RESID 57 (E): H 8.188 8.188 8.020 0.168 RESID 58 (R): N 116.912 116.912 116.214 0.698 RESID 58 (R): HA 4.131 4.131 4.592 -0.461 RESID 58 (R): CA 56.442 56.442 55.632 0.810 RESID 58 (R): CB 31.887 31.887 31.528 0.359 RESID 58 (R): H 7.636 7.636 7.433 0.203 RESID 59 (R): N 116.563 116.563 118.358 -1.795 RESID 59 (R): HA 3.237 3.237 3.507 -0.270 RESID 59 (R): CA 56.732 56.732 57.177 -0.445 RESID 59 (R): CB 26.634 26.634 27.361 -0.727 RESID 59 (R): H 7.878 7.878 7.926 -0.048 RESID 60 (T): N 109.170 109.170 110.379 -1.209 RESID 60 (T): HA 4.516 4.516 4.602 -0.086 RESID 60 (T): CA 60.050 60.050 59.693 0.357 RESID 60 (T): CB 69.758 69.758 70.999 -1.240 RESID 60 (T): H 6.591 6.591 6.867 -0.276 RESID 61 (Y): N 120.491 120.491 120.599 -0.108 RESID 61 (Y): HA 5.075 5.075 5.140 -0.065 RESID 61 (Y): CA 57.393 57.393 57.022 0.371 RESID 61 (Y): CB 40.381 40.381 39.986 0.395 RESID 61 (Y): H 7.474 7.474 8.383 -0.909 RESID 62 (V): N 123.115 123.115 118.082 5.033 RESID 62 (V): HA 4.644 4.644 4.710 -0.066 RESID 62 (V): CA 58.610 58.610 57.659 0.951 RESID 62 (V): CB 34.418 34.418 33.826 0.592 RESID 62 (V): H 9.176 9.176 8.691 0.485 RESID 63 (P): HA 4.764 4.764 4.660 0.104 RESID 63 (P): CA 63.641 63.641 62.688 0.952 RESID 63 (P): CB 32.558 32.558 31.971 0.587 RESID 64 (A): N 126.032 126.032 125.853 0.179 RESID 64 (A): HA 4.645 4.645 4.647 -0.002 RESID 64 (A): CA 52.126 52.126 52.693 -0.567 RESID 64 (A): CB 19.752 19.752 19.462 0.290 RESID 64 (A): H 8.708 8.708 8.510 0.198 RESID 65 (L): N 120.884 120.884 119.373 1.511 RESID 65 (L): HA 4.491 4.491 4.042 0.449 RESID 65 (L): CA 55.656 55.656 56.767 -1.111 RESID 65 (L): CB 42.638 42.638 41.500 1.138 RESID 65 (L): H 8.469 8.469 8.204 0.265 RESID 66 (E): N 115.912 115.912 115.908 0.004 RESID 66 (E): HA 4.546 4.546 4.100 0.446 RESID 66 (E): CA 55.780 55.780 57.663 -1.883 RESID 66 (E): CB 33.027 33.027 29.625 3.402 RESID 66 (E): H 8.328 8.328 8.277 0.051 RESID 67 (Q): N 120.380 120.380 119.477 0.903 RESID 67 (Q): HA 4.482 4.482 4.238 0.244 RESID 67 (Q): CA 55.771 55.771 56.268 -0.497 RESID 67 (Q): CB 29.740 29.740 27.804 1.936 RESID 67 (Q): H 8.478 8.478 7.380 1.098 RESID 68 (S): N 116.287 116.287 117.330 -1.043 RESID 68 (S): HA 4.575 4.575 4.571 0.004 RESID 68 (S): CA 58.309 58.309 57.609 0.700 RESID 68 (S): CB 64.119 64.119 63.741 0.378 RESID 68 (S): H 8.370 8.370 8.410 -0.040 RESID 69 (A): N 125.968 125.968 124.392 1.576 RESID 69 (A): HA 4.443 4.443 4.240 0.203 RESID 69 (A): CA 52.982 52.982 53.307 -0.325 RESID 69 (A): CB 19.365 19.365 18.350 1.015 RESID 69 (A): H 8.533 8.533 8.166 0.367 RESID 70 (D): N 118.262 118.262 122.641 -4.379 RESID 70 (D): HA 4.682 4.682 4.655 0.027 RESID 70 (D): CA 54.469 54.469 54.526 -0.057 RESID 70 (D): CB 41.379 41.379 41.642 -0.263 RESID 70 (D): H 8.300 8.300 8.748 -0.448 RESID 71 (G): N 108.495 108.495 109.260 -0.765 RESID 71 (G): CA 45.822 45.822 44.807 1.015 RESID 71 (G): H 8.291 8.291 7.986 0.305 RESID 72 (H): N 118.240 118.240 116.324 1.916 RESID 72 (H): HA 4.767 4.767 4.092 0.675 RESID 72 (H): CA 55.846 55.846 57.078 -1.232 RESID 72 (H): CB 29.363 29.363 28.817 0.546 RESID 72 (H): H 8.354 8.354 8.677 -0.323 RESID 73 (K): N 121.591 121.591 118.203 3.388 RESID 73 (K): HA 4.443 4.443 4.549 -0.106 RESID 73 (K): CA 56.601 56.601 55.505 1.096 RESID 73 (K): CB 33.133 33.133 33.788 -0.655 RESID 73 (K): H 8.457 8.457 8.480 -0.023 RESID 74 (E): N 122.169 122.169 119.101 3.068 RESID 74 (E): HA 4.494 4.494 4.279 0.215 RESID 74 (E): CA 56.565 56.565 56.514 0.051 RESID 74 (E): CB 30.327 30.327 30.476 -0.149 RESID 74 (E): H 8.669 8.669 7.949 0.720 RESID 75 (T): N 114.560 114.560 115.711 -1.151 RESID 75 (T): HA 4.463 4.463 4.041 0.422 RESID 75 (T): CA 61.998 61.998 65.293 -3.295 RESID 75 (T): CB 69.901 69.901 68.558 1.343 RESID 75 (T): H 8.313 8.313 8.757 -0.444 RESID 76 (G): N 110.986 110.986 108.041 2.945 RESID 76 (G): CA 45.394 45.394 44.881 0.513 RESID 76 (G): H 8.493 8.493 7.947 0.546 RESID 77 (A): N 123.316 123.316 122.518 0.798 RESID 77 (A): HA 4.634 4.634 4.085 0.549 RESID 77 (A): CA 50.611 50.611 51.776 -1.165 RESID 77 (A): CB 18.471 18.471 17.523 0.948 RESID 77 (A): H 8.025 8.025 7.681 0.344 RESID 78 (P): HA 4.728 4.728 4.329 0.399 RESID 78 (P): CA 62.969 62.969 63.538 -0.569 RESID 79 (S): N 116.876 116.876 112.167 4.709 RESID 79 (S): HA 4.543 4.543 4.534 0.009 RESID 79 (S): CA 58.548 58.548 57.116 1.432 RESID 79 (S): CB 63.972 63.972 64.917 -0.945 RESID 79 (S): H 8.627 8.627 7.477 1.150 RESID 80 (K): N 122.282 122.282 121.609 0.673 RESID 80 (K): HA 4.397 4.397 4.556 -0.159 RESID 80 (K): CA 56.628 56.628 55.684 0.944 RESID 80 (K): CB 33.268 33.268 33.167 0.101 RESID 80 (K): H 8.359 8.359 8.641 -0.282 RESID 81 (E): N 121.390 121.390 120.361 1.029 RESID 81 (E): HA 4.387 4.387 3.970 0.417 RESID 81 (E): CA 56.773 56.773 57.398 -0.625 RESID 81 (E): CB 30.374 30.374 28.877 1.498 RESID 81 (E): H 8.521 8.521 7.862 0.659 RESID 82 (G): N 109.657 109.657 111.547 -1.890 RESID 82 (G): CA 45.733 45.733 45.183 0.550 RESID 82 (G): H 8.491 8.491 8.968 -0.477 RESID 83 (K): N 120.424 120.424 120.654 -0.230 RESID 83 (K): HA 4.395 4.395 4.493 -0.098 RESID 83 (K): CA 56.900 56.900 55.297 1.603 RESID 83 (K): CB 33.222 33.222 32.854 0.368 RESID 83 (K): H 8.237 8.237 8.381 -0.144 RESID 84 (E): N 120.758 120.758 119.745 1.013 RESID 84 (E): HA 4.378 4.378 4.223 0.155 RESID 84 (E): CA 56.735 56.735 57.428 -0.693 RESID 84 (E): CB 30.602 30.602 28.585 2.017 RESID 84 (E): H 8.571 8.571 8.325 0.246 RESID 85 (K): N 122.155 122.155 116.854 5.301 RESID 85 (K): HA 4.411 4.411 3.797 0.614 RESID 85 (K): CA 56.321 56.321 59.410 -3.089 RESID 85 (K): CB 33.193 33.193 31.360 1.833 RESID 85 (K): H 8.558 8.558 8.752 -0.194 RESID 86 (K): N 122.185 122.185 120.599 1.586 RESID 86 (K): HA 4.372 4.372 4.203 0.169 RESID 86 (K): CA 56.669 56.669 56.440 0.230 RESID 86 (K): CB 33.268 33.268 31.155 2.113 RESID 86 (K): H 8.397 8.397 7.728 0.669 RESID 87 (E): N 124.443 124.443 117.185 7.258 RESID 87 (E): HA 4.524 4.524 4.388 0.136 RESID 87 (E): CA 58.257 58.257 55.840 2.417 RESID 87 (E): CB 33.559 33.559 30.015 3.544 RESID 87 (E): H 8.175 8.175 7.905 0.270 RESID 89 (H): HA 4.787 4.787 4.778 0.009 RESID 89 (H): CA 55.754 55.754 54.261 1.493 RESID 89 (H): CB 30.327 30.327 31.755 -1.428 RESID 90 (K): N 122.178 122.178 120.507 1.671 RESID 90 (K): HA 4.397 4.397 4.322 0.075 RESID 90 (K): CA 56.597 56.597 55.921 0.676 RESID 90 (K): CB 33.222 33.222 32.448 0.774 RESID 90 (K): H 8.335 8.335 8.829 -0.494 RESID 91 (T): N 121.268 121.268 113.023 8.245 RESID 91 (T): HA 4.453 4.453 3.133 1.320 RESID 91 (T): CA 61.956 61.956 63.081 -1.125 RESID 91 (T): CB 69.916 69.916 67.418 2.498 RESID 91 (T): H 8.047 8.047 7.399 0.648 N HA C CA CB H RESID 6 (S): -1.616 0.195 ----- 0.040 0.860 0.307 RESID 7 (Y): -3.182 0.269 ----- -0.362 1.089 -0.128 RESID 8 (S): 1.984 0.504 ----- -0.305 1.210 0.625 RESID 9 (Q): -0.688 0.112 ----- -1.552 0.643 -0.252 RESID 10 (Y): 3.872 -0.027 ----- 0.703 0.289 0.602 RESID 11 (P): ----- 0.243 ----- -1.034 -0.424 ----- RESID 12 (V): 2.617 -0.396 ----- 0.815 0.303 -0.072 RESID 13 (P): ----- -0.492 ----- 0.623 -0.027 ----- RESID 14 (D): 1.121 0.211 ----- -0.535 -2.543 -0.064 RESID 15 (V): -4.744 0.414 ----- -0.417 -0.320 0.060 RESID 16 (S): 1.615 0.142 ----- 0.464 0.004 -0.455 RESID 17 (T): -4.196 0.072 ----- 0.350 1.085 0.367 RESID 18 (Y): -0.055 0.433 ----- -1.596 -1.569 -0.460 RESID 19 (Q): -0.303 0.301 ----- 0.022 1.093 0.496 RESID 20 (Y): -1.948 -0.252 ----- 0.008 0.026 0.383 RESID 21 (D): 1.295 0.003 ----- -1.167 0.726 -0.033 RESID 22 (E): 2.397 -0.087 ----- -0.026 0.738 -0.041 RESID 23 (T): -0.337 -0.103 ----- 1.321 -0.391 -0.128 RESID 24 (S): 0.424 -0.191 ----- 0.168 -1.598 -0.325 RESID 25 (G): 0.558 ----- ----- 0.406 ----- 0.106 RESID 26 (Y): 0.439 0.435 ----- -1.995 -0.915 0.795 RESID 27 (Y): -0.599 0.167 ----- 1.079 0.113 -0.333 RESID 28 (Y): 0.743 0.239 ----- 1.400 -0.199 0.493 RESID 29 (D): 0.712 0.409 ----- -0.277 0.915 -0.210 RESID 30 (P): ----- -0.005 ----- -0.585 0.945 ----- RESID 31 (Q): -1.991 0.080 ----- 0.846 0.127 -0.683 RESID 32 (T): -2.635 -0.109 ----- -0.662 -0.650 -0.973 RESID 33 (G): -1.556 ----- ----- 0.231 ----- 0.207 RESID 34 (L): 1.116 -0.224 ----- 0.844 -0.137 0.477 RESID 35 (Y): -0.962 0.086 ----- -0.044 -0.980 -0.287 RESID 36 (Y): 1.502 0.159 ----- -0.028 0.124 0.079 RESID 37 (D): 4.037 0.360 ----- -0.260 -1.435 0.239 RESID 38 (P): ----- -0.423 ----- -0.427 -0.088 ----- RESID 39 (N): -1.577 -0.005 ----- 1.413 -1.435 -0.741 RESID 40 (S): -3.721 -0.376 ----- 2.285 1.024 -0.850 RESID 41 (Q): -7.060 0.134 ----- 1.777 -2.436 -0.344 RESID 42 (Y): -2.362 0.703 ----- -0.816 3.311 0.290 RESID 43 (Y): -6.135 1.032 ----- -1.720 2.867 0.909 RESID 44 (Y): -4.279 0.425 ----- 0.091 3.232 0.197 RESID 45 (N): -2.259 0.354 ----- 0.043 1.258 -0.457 RESID 46 (A): -1.294 0.479 ----- -0.872 0.751 1.096 RESID 47 (Q): -2.345 0.254 ----- 0.346 -0.468 -0.222 RESID 48 (S): 1.023 -0.154 ----- -0.037 -0.250 -0.109 RESID 49 (Q): 0.837 0.092 ----- -0.234 -1.007 0.381 RESID 50 (Q): -0.742 0.240 ----- -0.334 2.305 -0.174 RESID 51 (Y): 0.644 0.017 ----- 1.345 0.047 0.188 RESID 52 (L): -0.595 0.065 ----- 1.207 1.587 0.451 RESID 53 (Y): 2.919 0.431 ----- 0.055 0.389 0.352 RESID 54 (W): -2.597 0.273 ----- -0.539 -0.005 -0.057 RESID 55 (D): 1.440 0.098 ----- -0.602 1.344 0.292 RESID 56 (G): 0.881 ----- ----- 0.582 ----- 0.241 RESID 57 (E): 1.054 0.172 ----- 0.327 0.252 0.168 RESID 58 (R): 0.698 -0.461 ----- 0.810 0.359 0.203 RESID 59 (R): -1.795 -0.270 ----- -0.445 -0.727 -0.048 RESID 60 (T): -1.209 -0.086 ----- 0.357 -1.240 -0.276 RESID 61 (Y): -0.108 -0.065 ----- 0.371 0.395 -0.909 RESID 62 (V): 5.033 -0.066 ----- 0.951 0.592 0.485 RESID 63 (P): ----- 0.104 ----- 0.952 0.587 ----- RESID 64 (A): 0.179 -0.002 ----- -0.567 0.290 0.198 RESID 65 (L): 1.511 0.449 ----- -1.111 1.138 0.265 RESID 66 (E): 0.004 0.446 ----- -1.883 3.402 0.051 RESID 67 (Q): 0.903 0.244 ----- -0.497 1.936 1.098 RESID 68 (S): -1.043 0.004 ----- 0.700 0.378 -0.040 RESID 69 (A): 1.576 0.203 ----- -0.325 1.015 0.367 RESID 70 (D): -4.379 0.027 ----- -0.057 -0.263 -0.448 RESID 71 (G): -0.765 ----- ----- 1.015 ----- 0.305 RESID 72 (H): 1.916 0.675 ----- -1.232 0.546 -0.323 RESID 73 (K): 3.388 -0.106 ----- 1.096 -0.655 -0.023 RESID 74 (E): 3.068 0.215 ----- 0.051 -0.149 0.720 RESID 75 (T): -1.151 0.422 ----- -3.295 1.343 -0.444 RESID 76 (G): 2.945 ----- ----- 0.513 ----- 0.546 RESID 77 (A): 0.798 0.549 ----- -1.165 0.948 0.344 RESID 78 (P): ----- 0.399 ----- -0.569 ----- ----- RESID 79 (S): 4.709 0.009 ----- 1.432 -0.945 1.150 RESID 80 (K): 0.673 -0.159 ----- 0.944 0.101 -0.282 RESID 81 (E): 1.029 0.417 ----- -0.625 1.498 0.659 RESID 82 (G): -1.890 ----- ----- 0.550 ----- -0.477 RESID 83 (K): -0.230 -0.098 ----- 1.603 0.368 -0.144 RESID 84 (E): 1.013 0.155 ----- -0.693 2.017 0.246 RESID 85 (K): 5.301 0.614 ----- -3.089 1.833 -0.194 RESID 86 (K): 1.586 0.169 ----- 0.230 2.113 0.669 RESID 87 (E): 7.258 0.136 ----- 2.417 3.544 0.270 RESID 89 (H): ----- 0.009 ----- 1.493 -1.428 ----- RESID 90 (K): 1.671 0.075 ----- 0.676 0.774 -0.494 RESID 91 (T): 8.245 1.320 ----- -1.125 2.498 0.648 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 79 Average Difference: -0.178 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 80 Average Difference: -0.152 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 86 Average Difference: -0.105 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 79 Average Difference: -0.455 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 79 Average Difference: -0.083 +/- 0.459 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 117.778 5.511 RESID 5 (E): HA 4.534 4.534 4.093 0.441 RESID 5 (E): CA 63.240 63.240 57.191 6.049 RESID 5 (E): CB 32.225 32.225 29.127 3.098 RESID 5 (E): H 8.538 8.538 8.250 0.288 RESID 6 (S): N 115.506 115.506 113.956 1.550 RESID 6 (S): HA 4.552 4.552 4.059 0.493 RESID 6 (S): CA 58.231 58.231 58.207 0.024 RESID 6 (S): CB 64.028 64.028 62.681 1.347 RESID 6 (S): H 8.435 8.435 8.339 0.096 RESID 7 (Y): N 121.104 121.104 121.828 -0.724 RESID 7 (Y): HA 4.742 4.742 4.368 0.374 RESID 7 (Y): CA 57.611 57.611 59.676 -2.065 RESID 7 (Y): CB 39.176 39.176 38.864 0.312 RESID 7 (Y): H 8.137 8.137 8.330 -0.193 RESID 8 (S): N 116.875 116.875 119.381 -2.506 RESID 8 (S): HA 4.539 4.539 5.027 -0.488 RESID 8 (S): CA 58.327 58.327 57.376 0.951 RESID 8 (S): CB 63.958 63.958 65.864 -1.906 RESID 8 (S): H 8.364 8.364 8.410 -0.046 RESID 9 (Q): N 120.999 120.999 118.759 2.240 RESID 9 (Q): HA 4.443 4.443 4.508 -0.065 RESID 9 (Q): CA 56.678 56.678 55.946 0.732 RESID 9 (Q): CB 30.372 30.372 30.950 -0.578 RESID 9 (Q): H 8.414 8.414 8.605 -0.191 RESID 10 (Y): N 121.815 121.815 123.204 -1.389 RESID 10 (Y): HA 4.974 4.974 4.951 0.023 RESID 10 (Y): CA 56.383 56.383 56.593 -0.210 RESID 10 (Y): CB 40.009 40.009 37.931 2.078 RESID 10 (Y): H 8.549 8.549 8.540 0.009 RESID 11 (P): HA 4.616 4.616 4.456 0.160 RESID 11 (P): CA 61.999 61.999 62.590 -0.591 RESID 11 (P): CB 32.203 32.203 32.421 -0.218 RESID 12 (V): N 120.450 120.450 119.225 1.225 RESID 12 (V): HA 3.800 3.800 4.206 -0.406 RESID 12 (V): CA 60.457 60.457 59.901 0.556 RESID 12 (V): CB 32.251 32.251 31.641 0.610 RESID 12 (V): H 8.074 8.074 8.324 -0.250 RESID 13 (P): HA 4.018 4.018 4.462 -0.444 RESID 13 (P): CA 63.180 63.180 62.437 0.743 RESID 13 (P): CB 32.632 32.632 32.985 -0.353 RESID 14 (D): N 120.579 120.579 118.875 1.704 RESID 14 (D): HA 4.711 4.711 4.478 0.233 RESID 14 (D): CA 52.074 52.074 52.680 -0.606 RESID 14 (D): CB 41.050 41.050 43.583 -2.533 RESID 14 (D): H 8.148 8.148 8.024 0.124 RESID 15 (V): N 120.884 120.884 126.709 -5.825 RESID 15 (V): HA 2.170 2.170 1.938 0.232 RESID 15 (V): CA 62.769 62.769 63.711 -0.941 RESID 15 (V): CB 30.897 30.897 31.235 -0.339 RESID 15 (V): H 8.161 8.161 8.408 -0.247 RESID 16 (S): N 116.885 116.885 115.206 1.679 RESID 16 (S): HA 4.294 4.294 4.082 0.212 RESID 16 (S): CA 61.011 61.011 60.497 0.514 RESID 16 (S): CB 63.004 63.004 63.168 -0.164 RESID 16 (S): H 8.139 8.139 8.446 -0.307 RESID 17 (T): N 110.397 110.397 115.094 -4.697 RESID 17 (T): HA 4.558 4.558 4.541 0.017 RESID 17 (T): CA 61.987 61.987 61.518 0.469 RESID 17 (T): CB 70.459 70.459 69.521 0.938 RESID 17 (T): H 7.549 7.549 7.507 0.042 RESID 18 (Y): N 120.956 120.956 121.561 -0.605 RESID 18 (Y): HA 5.168 5.168 4.517 0.651 RESID 18 (Y): CA 54.823 54.823 57.518 -2.695 RESID 18 (Y): CB 37.740 37.740 39.407 -1.667 RESID 18 (Y): H 7.365 7.365 7.649 -0.284 RESID 19 (Q): N 119.670 119.670 116.568 3.102 RESID 19 (Q): HA 5.052 5.052 4.836 0.216 RESID 19 (Q): CA 54.386 54.386 54.639 -0.253 RESID 19 (Q): CB 31.447 31.447 32.817 -1.370 RESID 19 (Q): H 9.372 9.372 8.816 0.556 RESID 20 (Y): N 126.395 126.395 123.187 3.208 RESID 20 (Y): HA 4.102 4.102 4.522 -0.420 RESID 20 (Y): CA 59.374 59.374 57.836 1.538 RESID 20 (Y): CB 39.026 39.026 40.165 -1.139 RESID 20 (Y): H 9.433 9.433 8.850 0.583 RESID 21 (D): N 128.962 128.962 126.615 2.347 RESID 21 (D): HA 4.880 4.880 4.913 -0.033 RESID 21 (D): CA 52.333 52.333 53.664 -1.331 RESID 21 (D): CB 42.332 42.332 41.444 0.888 RESID 21 (D): H 8.128 8.128 8.361 -0.233 RESID 22 (E): N 124.636 124.636 122.245 2.391 RESID 22 (E): HA 3.798 3.798 3.605 0.193 RESID 22 (E): CA 58.633 58.633 58.838 -0.205 RESID 22 (E): CB 29.712 29.712 29.050 0.662 RESID 22 (E): H 8.768 8.768 8.611 0.157 RESID 23 (T): N 112.402 112.402 112.895 -0.493 RESID 23 (T): HA 4.045 4.045 4.143 -0.098 RESID 23 (T): CA 65.526 65.526 64.300 1.226 RESID 23 (T): CB 68.434 68.434 69.106 -0.672 RESID 23 (T): H 8.031 8.031 8.052 -0.021 RESID 24 (S): N 113.712 113.712 114.451 -0.739 RESID 24 (S): HA 4.327 4.327 4.697 -0.370 RESID 24 (S): CA 59.046 59.046 58.700 0.346 RESID 24 (S): CB 65.024 65.024 64.828 0.196 RESID 24 (S): H 7.503 7.503 7.733 -0.230 RESID 25 (G): N 111.227 111.227 108.968 2.259 RESID 25 (G): CA 45.627 45.627 45.531 0.096 RESID 25 (G): H 8.304 8.304 8.049 0.255 RESID 26 (Y): N 117.907 117.907 116.999 0.908 RESID 26 (Y): HA 5.387 5.387 4.882 0.505 RESID 26 (Y): CA 55.006 55.006 57.403 -2.397 RESID 26 (Y): CB 40.743 40.743 41.688 -0.945 RESID 26 (Y): H 7.951 7.951 7.179 0.772 RESID 27 (Y): N 116.474 116.474 117.629 -1.155 RESID 27 (Y): HA 5.358 5.358 5.431 -0.073 RESID 27 (Y): CA 58.243 58.243 57.806 0.437 RESID 27 (Y): CB 41.412 41.412 40.900 0.512 RESID 27 (Y): H 9.253 9.253 9.627 -0.374 RESID 28 (Y): N 122.756 122.756 122.374 0.382 RESID 28 (Y): HA 4.778 4.778 4.453 0.325 RESID 28 (Y): CA 56.983 56.983 55.329 1.654 RESID 28 (Y): CB 41.995 41.995 42.008 -0.013 RESID 28 (Y): H 9.686 9.686 9.487 0.199 RESID 29 (D): N 125.994 125.994 126.202 -0.208 RESID 29 (D): HA 4.752 4.752 3.856 0.896 RESID 29 (D): CA 49.202 49.202 49.495 -0.293 RESID 29 (D): CB 42.165 42.165 41.181 0.984 RESID 29 (D): H 7.954 7.954 8.315 -0.361 RESID 30 (P): HA 4.070 4.070 3.805 0.265 RESID 30 (P): CA 63.608 63.608 64.017 -0.409 RESID 30 (P): CB 32.592 32.592 31.768 0.824 RESID 31 (Q): N 115.244 115.244 118.202 -2.958 RESID 31 (Q): HA 4.232 4.232 4.091 0.141 RESID 31 (Q): CA 58.517 58.517 58.039 0.478 RESID 31 (Q): CB 29.305 29.305 28.767 0.538 RESID 31 (Q): H 7.989 7.989 8.284 -0.295 RESID 32 (T): N 104.641 104.641 106.268 -1.627 RESID 32 (T): HA 4.332 4.332 4.445 -0.113 RESID 32 (T): CA 61.768 61.768 61.945 -0.177 RESID 32 (T): CB 71.212 71.212 71.581 -0.369 RESID 32 (T): H 6.765 6.765 7.988 -1.223 RESID 33 (G): N 111.318 111.318 111.144 0.174 RESID 33 (G): CA 45.527 45.527 44.964 0.563 RESID 33 (G): H 8.439 8.439 8.063 0.376 RESID 34 (L): N 118.537 118.537 118.767 -0.230 RESID 34 (L): HA 4.601 4.601 4.684 -0.083 RESID 34 (L): CA 54.021 54.021 54.230 -0.209 RESID 34 (L): CB 44.529 44.529 43.094 1.435 RESID 34 (L): H 7.422 7.422 6.986 0.436 RESID 35 (Y): N 116.166 116.166 116.371 -0.205 RESID 35 (Y): HA 5.522 5.522 5.275 0.247 RESID 35 (Y): CA 57.246 57.246 57.306 -0.060 RESID 35 (Y): CB 40.876 40.876 42.072 -1.196 RESID 35 (Y): H 8.692 8.692 8.730 -0.038 RESID 36 (Y): N 121.442 121.442 119.929 1.513 RESID 36 (Y): HA 4.956 4.956 4.795 0.161 RESID 36 (Y): CA 56.977 56.977 56.828 0.149 RESID 36 (Y): CB 42.714 42.714 43.112 -0.398 RESID 36 (Y): H 9.745 9.745 9.611 0.134 RESID 37 (D): N 127.129 127.129 122.611 4.518 RESID 37 (D): HA 5.241 5.241 5.112 0.129 RESID 37 (D): CA 49.282 49.282 49.559 -0.277 RESID 37 (D): CB 42.859 42.859 44.370 -1.511 RESID 37 (D): H 8.029 8.029 7.593 0.436 RESID 38 (P): HA 4.079 4.079 4.296 -0.217 RESID 38 (P): CA 63.729 63.729 64.796 -1.067 RESID 38 (P): CB 32.488 32.488 32.370 0.118 RESID 39 (N): N 115.838 115.838 116.087 -0.249 RESID 39 (N): HA 4.678 4.678 4.601 0.077 RESID 39 (N): CA 55.719 55.719 54.750 0.969 RESID 39 (N): CB 38.987 38.987 39.832 -0.845 RESID 39 (N): H 8.232 8.232 8.495 -0.263 RESID 40 (S): N 112.476 112.476 114.995 -2.519 RESID 40 (S): HA 4.346 4.346 4.652 -0.306 RESID 40 (S): CA 58.832 58.832 57.342 1.490 RESID 40 (S): CB 64.576 64.576 63.351 1.225 RESID 40 (S): H 7.371 7.371 8.177 -0.806 RESID 41 (Q): N 114.329 114.329 121.575 -7.246 RESID 41 (Q): HA 3.780 3.780 3.860 -0.080 RESID 41 (Q): CA 58.162 58.162 56.255 1.907 RESID 41 (Q): CB 25.977 25.977 28.794 -2.817 RESID 41 (Q): H 8.203 8.203 8.568 -0.365 RESID 42 (Y): N 115.202 115.202 117.575 -2.373 RESID 42 (Y): HA 5.521 5.521 4.826 0.695 RESID 42 (Y): CA 56.636 56.636 57.568 -0.932 RESID 42 (Y): CB 40.381 40.381 37.486 2.895 RESID 42 (Y): H 7.621 7.621 7.433 0.188 RESID 43 (Y): N 118.608 118.608 124.370 -5.762 RESID 43 (Y): HA 5.695 5.695 4.914 0.781 RESID 43 (Y): CA 57.321 57.321 58.479 -1.158 RESID 43 (Y): CB 41.858 41.858 39.813 2.045 RESID 43 (Y): H 9.724 9.724 9.178 0.546 RESID 44 (Y): N 121.727 121.727 123.719 -1.992 RESID 44 (Y): HA 5.182 5.182 4.653 0.529 RESID 44 (Y): CA 56.548 56.548 55.310 1.238 RESID 44 (Y): CB 42.263 42.263 39.638 2.625 RESID 44 (Y): H 9.594 9.594 9.443 0.151 RESID 45 (N): N 125.423 125.423 127.692 -2.269 RESID 45 (N): HA 5.005 5.005 4.664 0.341 RESID 45 (N): CA 50.920 50.920 50.790 0.130 RESID 45 (N): CB 39.271 39.271 38.008 1.263 RESID 45 (N): H 8.244 8.244 8.948 -0.704 RESID 46 (A): N 126.039 126.039 126.812 -0.773 RESID 46 (A): HA 3.777 3.777 3.218 0.559 RESID 46 (A): CA 53.773 53.773 54.384 -0.611 RESID 46 (A): CB 19.155 19.155 17.999 1.156 RESID 46 (A): H 8.974 8.974 7.607 1.367 RESID 47 (Q): N 116.850 116.850 118.606 -1.756 RESID 47 (Q): HA 4.294 4.294 4.053 0.241 RESID 47 (Q): CA 58.628 58.628 58.133 0.495 RESID 47 (Q): CB 28.523 28.523 28.989 -0.466 RESID 47 (Q): H 8.349 8.349 8.653 -0.304 RESID 48 (S): N 111.872 111.872 111.633 0.239 RESID 48 (S): HA 4.474 4.474 4.661 -0.187 RESID 48 (S): CA 57.580 57.580 58.206 -0.626 RESID 48 (S): CB 64.262 64.262 64.357 -0.095 RESID 48 (S): H 7.544 7.544 7.531 0.013 RESID 49 (Q): N 118.063 118.063 116.837 1.226 RESID 49 (Q): HA 3.721 3.721 4.025 -0.304 RESID 49 (Q): CA 57.175 57.175 57.609 -0.434 RESID 49 (Q): CB 25.933 25.933 26.895 -0.962 RESID 49 (Q): H 7.969 7.969 7.921 0.048 RESID 50 (Q): N 116.254 116.254 117.575 -1.321 RESID 50 (Q): HA 4.819 4.819 4.724 0.095 RESID 50 (Q): CA 54.501 54.501 54.696 -0.195 RESID 50 (Q): CB 33.410 33.410 31.410 2.000 RESID 50 (Q): H 7.180 7.180 7.603 -0.423 RESID 51 (Y): N 121.463 121.463 121.300 0.163 RESID 51 (Y): HA 5.680 5.680 5.552 0.128 RESID 51 (Y): CA 58.170 58.170 57.393 0.777 RESID 51 (Y): CB 40.066 40.066 40.365 -0.299 RESID 51 (Y): H 8.931 8.931 8.747 0.184 RESID 52 (L): N 122.429 122.429 122.902 -0.473 RESID 52 (L): HA 5.548 5.548 5.608 -0.060 RESID 52 (L): CA 54.433 54.433 53.180 1.253 RESID 52 (L): CB 48.049 48.049 46.460 1.589 RESID 52 (L): H 9.726 9.726 9.261 0.465 RESID 53 (Y): N 117.639 117.639 114.865 2.774 RESID 53 (Y): HA 5.877 5.877 5.510 0.367 RESID 53 (Y): CA 55.717 55.717 55.603 0.114 RESID 53 (Y): CB 42.127 42.127 41.710 0.417 RESID 53 (Y): H 9.533 9.533 9.234 0.299 RESID 54 (W): N 122.206 122.206 123.660 -1.454 RESID 54 (W): HA 4.506 4.506 4.161 0.345 RESID 54 (W): CA 56.813 56.813 57.106 -0.293 RESID 54 (W): CB 30.348 30.348 30.302 0.046 RESID 54 (W): H 9.253 9.253 9.293 -0.040 RESID 55 (D): N 128.978 128.978 127.572 1.406 RESID 55 (D): HA 4.695 4.695 4.585 0.110 RESID 55 (D): CA 51.883 51.883 52.105 -0.222 RESID 55 (D): CB 42.843 42.843 41.869 0.974 RESID 55 (D): H 8.031 8.031 7.824 0.207 RESID 56 (G): N 111.521 111.521 112.683 -1.162 RESID 56 (G): CA 46.775 46.775 46.159 0.616 RESID 56 (G): H 8.548 8.548 8.382 0.166 RESID 57 (E): N 120.202 120.202 120.572 -0.370 RESID 57 (E): HA 4.293 4.293 4.004 0.289 RESID 57 (E): CA 58.318 58.318 58.550 -0.232 RESID 57 (E): CB 29.883 29.883 29.553 0.330 RESID 57 (E): H 8.188 8.188 8.092 0.096 RESID 58 (R): N 116.912 116.912 116.085 0.827 RESID 58 (R): HA 4.131 4.131 4.428 -0.297 RESID 58 (R): CA 56.442 56.442 55.929 0.513 RESID 58 (R): CB 31.887 31.887 30.650 1.237 RESID 58 (R): H 7.636 7.636 8.145 -0.509 RESID 59 (R): N 116.563 116.563 116.387 0.176 RESID 59 (R): HA 3.237 3.237 3.448 -0.211 RESID 59 (R): CA 56.732 56.732 56.665 0.067 RESID 59 (R): CB 26.634 26.634 27.109 -0.475 RESID 59 (R): H 7.878 7.878 7.444 0.434 RESID 60 (T): N 109.170 109.170 110.517 -1.347 RESID 60 (T): HA 4.516 4.516 4.757 -0.241 RESID 60 (T): CA 60.050 60.050 59.982 0.068 RESID 60 (T): CB 69.758 69.758 71.752 -1.994 RESID 60 (T): H 6.591 6.591 7.224 -0.633 RESID 61 (Y): N 120.491 120.491 123.748 -3.257 RESID 61 (Y): HA 5.075 5.075 5.076 -0.001 RESID 61 (Y): CA 57.393 57.393 57.654 -0.261 RESID 61 (Y): CB 40.381 40.381 39.347 1.034 RESID 61 (Y): H 7.474 7.474 8.181 -0.707 RESID 62 (V): N 123.115 123.115 117.756 5.359 RESID 62 (V): HA 4.644 4.644 4.630 0.014 RESID 62 (V): CA 58.610 58.610 57.562 1.048 RESID 62 (V): CB 34.418 34.418 33.657 0.761 RESID 62 (V): H 9.176 9.176 8.765 0.411 RESID 63 (P): HA 4.764 4.764 4.810 -0.046 RESID 63 (P): CA 63.641 63.641 62.607 1.034 RESID 63 (P): CB 32.558 32.558 31.674 0.884 RESID 64 (A): N 126.032 126.032 127.362 -1.330 RESID 64 (A): HA 4.645 4.645 4.489 0.156 RESID 64 (A): CA 52.126 52.126 52.862 -0.736 RESID 64 (A): CB 19.752 19.752 18.931 0.821 RESID 64 (A): H 8.708 8.708 8.917 -0.209 RESID 65 (L): N 120.884 120.884 118.905 1.979 RESID 65 (L): HA 4.491 4.491 4.064 0.427 RESID 65 (L): CA 55.656 55.656 57.364 -1.708 RESID 65 (L): CB 42.638 42.638 42.456 0.181 RESID 65 (L): H 8.469 8.469 8.488 -0.019 RESID 66 (E): N 115.912 115.912 115.291 0.621 RESID 66 (E): HA 4.546 4.546 4.267 0.279 RESID 66 (E): CA 55.780 55.780 56.163 -0.383 RESID 66 (E): CB 33.027 33.027 29.923 3.104 RESID 66 (E): H 8.328 8.328 8.118 0.210 RESID 67 (Q): N 120.380 120.380 118.653 1.727 RESID 67 (Q): HA 4.482 4.482 4.110 0.372 RESID 67 (Q): CA 55.771 55.771 56.996 -1.225 RESID 67 (Q): CB 29.740 29.740 27.406 2.334 RESID 67 (Q): H 8.478 8.478 8.562 -0.084 RESID 68 (S): N 116.287 116.287 114.233 2.054 RESID 68 (S): HA 4.575 4.575 4.598 -0.023 RESID 68 (S): CA 58.309 58.309 58.554 -0.245 RESID 68 (S): CB 64.119 64.119 64.527 -0.408 RESID 68 (S): H 8.370 8.370 8.329 0.041 RESID 69 (A): N 125.968 125.968 126.933 -0.965 RESID 69 (A): HA 4.443 4.443 4.724 -0.281 RESID 69 (A): CA 52.982 52.982 52.021 0.961 RESID 69 (A): CB 19.365 19.365 20.722 -1.357 RESID 69 (A): H 8.533 8.533 7.644 0.889 RESID 70 (D): N 118.262 118.262 118.945 -0.683 RESID 70 (D): HA 4.682 4.682 4.518 0.164 RESID 70 (D): CA 54.469 54.469 55.408 -0.939 RESID 70 (D): CB 41.379 41.379 41.145 0.234 RESID 70 (D): H 8.300 8.300 8.561 -0.261 RESID 71 (G): N 108.495 108.495 106.560 1.935 RESID 71 (G): CA 45.822 45.822 44.890 0.932 RESID 71 (G): H 8.291 8.291 8.125 0.166 RESID 72 (H): N 118.240 118.240 120.666 -2.426 RESID 72 (H): HA 4.767 4.767 4.376 0.391 RESID 72 (H): CA 55.846 55.846 57.732 -1.886 RESID 72 (H): CB 29.363 29.363 30.219 -0.856 RESID 72 (H): H 8.354 8.354 8.216 0.138 RESID 73 (K): N 121.591 121.591 113.782 7.809 RESID 73 (K): HA 4.443 4.443 4.181 0.262 RESID 73 (K): CA 56.601 56.601 57.292 -0.691 RESID 73 (K): CB 33.133 33.133 29.608 3.525 RESID 73 (K): H 8.457 8.457 8.579 -0.122 RESID 74 (E): N 122.169 122.169 118.427 3.742 RESID 74 (E): HA 4.494 4.494 4.192 0.302 RESID 74 (E): CA 56.565 56.565 58.382 -1.817 RESID 74 (E): CB 30.327 30.327 29.990 0.337 RESID 74 (E): H 8.669 8.669 8.877 -0.208 RESID 75 (T): N 114.560 114.560 109.933 4.627 RESID 75 (T): HA 4.463 4.463 4.517 -0.054 RESID 75 (T): CA 61.998 61.998 62.824 -0.826 RESID 75 (T): CB 69.901 69.901 70.193 -0.292 RESID 75 (T): H 8.313 8.313 7.842 0.471 RESID 76 (G): N 110.986 110.986 110.128 0.858 RESID 76 (G): CA 45.394 45.394 45.353 0.041 RESID 76 (G): H 8.493 8.493 7.878 0.615 RESID 77 (A): N 123.316 123.316 122.178 1.138 RESID 77 (A): HA 4.634 4.634 4.754 -0.120 RESID 77 (A): CA 50.611 50.611 50.781 -0.170 RESID 77 (A): CB 18.471 18.471 19.676 -1.205 RESID 77 (A): H 8.025 8.025 8.092 -0.067 RESID 78 (P): HA 4.728 4.728 4.468 0.260 RESID 78 (P): CA 62.969 62.969 62.409 0.560 RESID 79 (S): N 116.876 116.876 112.242 4.634 RESID 79 (S): HA 4.543 4.543 4.146 0.397 RESID 79 (S): CA 58.548 58.548 59.629 -1.081 RESID 79 (S): CB 63.972 63.972 63.014 0.958 RESID 79 (S): H 8.627 8.627 8.582 0.045 RESID 80 (K): N 122.282 122.282 118.906 3.376 RESID 80 (K): HA 4.397 4.397 4.352 0.045 RESID 80 (K): CA 56.628 56.628 57.361 -0.733 RESID 80 (K): CB 33.268 33.268 32.933 0.335 RESID 80 (K): H 8.359 8.359 7.993 0.366 RESID 81 (E): N 121.390 121.390 116.201 5.189 RESID 81 (E): HA 4.387 4.387 4.310 0.077 RESID 81 (E): CA 56.773 56.773 57.308 -0.535 RESID 81 (E): CB 30.374 30.374 30.202 0.172 RESID 81 (E): H 8.521 8.521 8.116 0.405 RESID 82 (G): N 109.657 109.657 109.620 0.037 RESID 82 (G): CA 45.733 45.733 44.890 0.843 RESID 82 (G): H 8.491 8.491 8.420 0.071 RESID 83 (K): N 120.424 120.424 121.168 -0.744 RESID 83 (K): HA 4.395 4.395 3.868 0.527 RESID 83 (K): CA 56.900 56.900 56.946 -0.046 RESID 83 (K): CB 33.222 33.222 30.009 3.213 RESID 83 (K): H 8.237 8.237 8.215 0.022 RESID 84 (E): N 120.758 120.758 118.401 2.357 RESID 84 (E): HA 4.378 4.378 4.085 0.293 RESID 84 (E): CA 56.735 56.735 58.542 -1.807 RESID 84 (E): CB 30.602 30.602 29.730 0.872 RESID 84 (E): H 8.571 8.571 8.580 -0.009 RESID 85 (K): N 122.155 122.155 116.795 5.360 RESID 85 (K): HA 4.411 4.411 4.472 -0.061 RESID 85 (K): CA 56.321 56.321 55.989 0.332 RESID 85 (K): CB 33.193 33.193 33.288 -0.094 RESID 85 (K): H 8.558 8.558 8.263 0.295 RESID 86 (K): N 122.185 122.185 120.655 1.530 RESID 86 (K): HA 4.372 4.372 4.562 -0.190 RESID 86 (K): CA 56.669 56.669 55.656 1.013 RESID 86 (K): CB 33.268 33.268 32.193 1.075 RESID 86 (K): H 8.397 8.397 8.050 0.347 RESID 87 (E): N 124.443 124.443 124.118 0.325 RESID 87 (E): HA 4.524 4.524 4.261 0.263 RESID 87 (E): CA 58.257 58.257 55.789 2.468 RESID 87 (E): CB 33.559 33.559 29.751 3.808 RESID 87 (E): H 8.175 8.175 8.734 -0.559 RESID 89 (H): HA 4.787 4.787 4.805 -0.018 RESID 89 (H): CA 55.754 55.754 54.078 1.676 RESID 89 (H): CB 30.327 30.327 29.570 0.757 RESID 90 (K): N 122.178 122.178 121.295 0.883 RESID 90 (K): HA 4.397 4.397 3.999 0.398 RESID 90 (K): CA 56.597 56.597 57.590 -0.993 RESID 90 (K): CB 33.222 33.222 32.544 0.678 RESID 90 (K): H 8.335 8.335 8.171 0.164 RESID 91 (T): N 121.268 121.268 113.978 7.290 RESID 91 (T): HA 4.453 4.453 4.314 0.139 RESID 91 (T): CA 61.956 61.956 61.894 0.062 RESID 91 (T): CB 69.916 69.916 69.896 0.020 RESID 91 (T): H 8.047 8.047 8.204 -0.157 N HA C CA CB H RESID 6 (S): 1.550 0.493 ----- 0.024 1.347 0.096 RESID 7 (Y): -0.724 0.374 ----- -2.065 0.312 -0.193 RESID 8 (S): -2.506 -0.488 ----- 0.951 -1.906 -0.046 RESID 9 (Q): 2.240 -0.065 ----- 0.732 -0.578 -0.191 RESID 10 (Y): -1.389 0.023 ----- -0.210 2.078 0.009 RESID 11 (P): ----- 0.160 ----- -0.591 -0.218 ----- RESID 12 (V): 1.225 -0.406 ----- 0.556 0.610 -0.250 RESID 13 (P): ----- -0.444 ----- 0.743 -0.353 ----- RESID 14 (D): 1.704 0.233 ----- -0.606 -2.533 0.124 RESID 15 (V): -5.825 0.232 ----- -0.941 -0.339 -0.247 RESID 16 (S): 1.679 0.212 ----- 0.514 -0.164 -0.307 RESID 17 (T): -4.697 0.017 ----- 0.469 0.938 0.042 RESID 18 (Y): -0.605 0.651 ----- -2.695 -1.667 -0.284 RESID 19 (Q): 3.102 0.216 ----- -0.253 -1.370 0.556 RESID 20 (Y): 3.208 -0.420 ----- 1.538 -1.139 0.583 RESID 21 (D): 2.347 -0.033 ----- -1.331 0.888 -0.233 RESID 22 (E): 2.391 0.193 ----- -0.205 0.662 0.157 RESID 23 (T): -0.493 -0.098 ----- 1.226 -0.672 -0.021 RESID 24 (S): -0.739 -0.370 ----- 0.346 0.196 -0.230 RESID 25 (G): 2.259 ----- ----- 0.096 ----- 0.255 RESID 26 (Y): 0.908 0.505 ----- -2.397 -0.945 0.772 RESID 27 (Y): -1.155 -0.073 ----- 0.437 0.512 -0.374 RESID 28 (Y): 0.382 0.325 ----- 1.654 -0.013 0.199 RESID 29 (D): -0.208 0.896 ----- -0.293 0.984 -0.361 RESID 30 (P): ----- 0.265 ----- -0.409 0.824 ----- RESID 31 (Q): -2.958 0.141 ----- 0.478 0.538 -0.295 RESID 32 (T): -1.627 -0.113 ----- -0.177 -0.369 -1.223 RESID 33 (G): 0.174 ----- ----- 0.563 ----- 0.376 RESID 34 (L): -0.230 -0.083 ----- -0.209 1.435 0.436 RESID 35 (Y): -0.205 0.247 ----- -0.060 -1.196 -0.038 RESID 36 (Y): 1.513 0.161 ----- 0.149 -0.398 0.134 RESID 37 (D): 4.518 0.129 ----- -0.277 -1.511 0.436 RESID 38 (P): ----- -0.217 ----- -1.067 0.118 ----- RESID 39 (N): -0.249 0.077 ----- 0.969 -0.845 -0.263 RESID 40 (S): -2.519 -0.306 ----- 1.490 1.225 -0.806 RESID 41 (Q): -7.246 -0.080 ----- 1.907 -2.817 -0.365 RESID 42 (Y): -2.373 0.695 ----- -0.932 2.895 0.188 RESID 43 (Y): -5.762 0.781 ----- -1.158 2.045 0.546 RESID 44 (Y): -1.992 0.529 ----- 1.238 2.625 0.151 RESID 45 (N): -2.269 0.341 ----- 0.130 1.263 -0.704 RESID 46 (A): -0.773 0.559 ----- -0.611 1.156 1.367 RESID 47 (Q): -1.756 0.241 ----- 0.495 -0.466 -0.304 RESID 48 (S): 0.239 -0.187 ----- -0.626 -0.095 0.013 RESID 49 (Q): 1.226 -0.304 ----- -0.434 -0.962 0.048 RESID 50 (Q): -1.321 0.095 ----- -0.195 2.000 -0.423 RESID 51 (Y): 0.163 0.128 ----- 0.777 -0.299 0.184 RESID 52 (L): -0.473 -0.060 ----- 1.253 1.589 0.465 RESID 53 (Y): 2.774 0.367 ----- 0.114 0.417 0.299 RESID 54 (W): -1.454 0.345 ----- -0.293 0.046 -0.040 RESID 55 (D): 1.406 0.110 ----- -0.222 0.974 0.207 RESID 56 (G): -1.162 ----- ----- 0.616 ----- 0.166 RESID 57 (E): -0.370 0.289 ----- -0.232 0.330 0.096 RESID 58 (R): 0.827 -0.297 ----- 0.513 1.237 -0.509 RESID 59 (R): 0.176 -0.211 ----- 0.067 -0.475 0.434 RESID 60 (T): -1.347 -0.241 ----- 0.068 -1.994 -0.633 RESID 61 (Y): -3.257 -0.001 ----- -0.261 1.034 -0.707 RESID 62 (V): 5.359 0.014 ----- 1.048 0.761 0.411 RESID 63 (P): ----- -0.046 ----- 1.034 0.884 ----- RESID 64 (A): -1.330 0.156 ----- -0.736 0.821 -0.209 RESID 65 (L): 1.979 0.427 ----- -1.708 0.181 -0.019 RESID 66 (E): 0.621 0.279 ----- -0.383 3.104 0.210 RESID 67 (Q): 1.727 0.372 ----- -1.225 2.334 -0.084 RESID 68 (S): 2.054 -0.023 ----- -0.245 -0.408 0.041 RESID 69 (A): -0.965 -0.281 ----- 0.961 -1.357 0.889 RESID 70 (D): -0.683 0.164 ----- -0.939 0.234 -0.261 RESID 71 (G): 1.935 ----- ----- 0.932 ----- 0.166 RESID 72 (H): -2.426 0.391 ----- -1.886 -0.856 0.138 RESID 73 (K): 7.809 0.262 ----- -0.691 3.525 -0.122 RESID 74 (E): 3.742 0.302 ----- -1.817 0.337 -0.208 RESID 75 (T): 4.627 -0.054 ----- -0.826 -0.292 0.471 RESID 76 (G): 0.858 ----- ----- 0.041 ----- 0.615 RESID 77 (A): 1.138 -0.120 ----- -0.170 -1.205 -0.067 RESID 78 (P): ----- 0.260 ----- 0.560 ----- ----- RESID 79 (S): 4.634 0.397 ----- -1.081 0.958 0.045 RESID 80 (K): 3.376 0.045 ----- -0.733 0.335 0.366 RESID 81 (E): 5.189 0.077 ----- -0.535 0.172 0.405 RESID 82 (G): 0.037 ----- ----- 0.843 ----- 0.071 RESID 83 (K): -0.744 0.527 ----- -0.046 3.213 0.022 RESID 84 (E): 2.357 0.293 ----- -1.807 0.872 -0.009 RESID 85 (K): 5.360 -0.061 ----- 0.332 -0.094 0.295 RESID 86 (K): 1.530 -0.190 ----- 1.013 1.075 0.347 RESID 87 (E): 0.325 0.263 ----- 2.468 3.808 -0.559 RESID 89 (H): ----- -0.018 ----- 1.676 0.757 ----- RESID 90 (K): 0.883 0.398 ----- -0.993 0.678 0.164 RESID 91 (T): 7.290 0.139 ----- 0.062 0.020 -0.157 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 79 Average Difference: -0.513 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 80 Average Difference: -0.124 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 86 Average Difference: -0.030 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 79 Average Difference: -0.379 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 79 Average Difference: -0.032 +/- 0.402 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 122.859 0.430 RESID 5 (E): HA 4.534 4.534 4.613 -0.079 RESID 5 (E): CA 63.240 63.240 56.039 7.201 RESID 5 (E): CB 32.225 32.225 30.443 1.782 RESID 5 (E): H 8.538 8.538 8.863 -0.325 RESID 6 (S): N 115.506 115.506 114.235 1.271 RESID 6 (S): HA 4.552 4.552 4.219 0.333 RESID 6 (S): CA 58.231 58.231 59.090 -0.859 RESID 6 (S): CB 64.028 64.028 62.332 1.696 RESID 6 (S): H 8.435 8.435 8.270 0.165 RESID 7 (Y): N 121.104 121.104 117.584 3.520 RESID 7 (Y): HA 4.742 4.742 5.388 -0.646 RESID 7 (Y): CA 57.611 57.611 56.716 0.895 RESID 7 (Y): CB 39.176 39.176 40.166 -0.990 RESID 7 (Y): H 8.137 8.137 7.821 0.316 RESID 8 (S): N 116.875 116.875 115.394 1.481 RESID 8 (S): HA 4.539 4.539 4.477 0.062 RESID 8 (S): CA 58.327 58.327 57.425 0.902 RESID 8 (S): CB 63.958 63.958 63.552 0.406 RESID 8 (S): H 8.364 8.364 8.558 -0.194 RESID 9 (Q): N 120.999 120.999 120.431 0.568 RESID 9 (Q): HA 4.443 4.443 4.509 -0.066 RESID 9 (Q): CA 56.678 56.678 55.168 1.510 RESID 9 (Q): CB 30.372 30.372 29.556 0.816 RESID 9 (Q): H 8.414 8.414 8.237 0.177 RESID 10 (Y): N 121.815 121.815 119.248 2.567 RESID 10 (Y): HA 4.974 4.974 4.677 0.297 RESID 10 (Y): CA 56.383 56.383 57.640 -1.257 RESID 10 (Y): CB 40.009 40.009 38.386 1.623 RESID 10 (Y): H 8.549 8.549 8.352 0.197 RESID 11 (P): HA 4.616 4.616 4.521 0.095 RESID 11 (P): CA 61.999 61.999 62.736 -0.737 RESID 11 (P): CB 32.203 32.203 32.934 -0.731 RESID 12 (V): N 120.450 120.450 119.425 1.025 RESID 12 (V): HA 3.800 3.800 4.202 -0.402 RESID 12 (V): CA 60.457 60.457 60.153 0.304 RESID 12 (V): CB 32.251 32.251 32.203 0.048 RESID 12 (V): H 8.074 8.074 8.344 -0.270 RESID 13 (P): HA 4.018 4.018 4.496 -0.478 RESID 13 (P): CA 63.180 63.180 62.612 0.568 RESID 13 (P): CB 32.632 32.632 32.977 -0.345 RESID 14 (D): N 120.579 120.579 118.326 2.253 RESID 14 (D): HA 4.711 4.711 4.518 0.193 RESID 14 (D): CA 52.074 52.074 53.574 -1.500 RESID 14 (D): CB 41.050 41.050 41.435 -0.385 RESID 14 (D): H 8.148 8.148 8.146 0.002 RESID 15 (V): N 120.884 120.884 117.374 3.510 RESID 15 (V): HA 2.170 2.170 2.317 -0.147 RESID 15 (V): CA 62.769 62.769 62.578 0.191 RESID 15 (V): CB 30.897 30.897 31.219 -0.322 RESID 15 (V): H 8.161 8.161 7.654 0.507 RESID 16 (S): N 116.885 116.885 113.230 3.655 RESID 16 (S): HA 4.294 4.294 4.445 -0.151 RESID 16 (S): CA 61.011 61.011 59.420 1.591 RESID 16 (S): CB 63.004 63.004 63.225 -0.221 RESID 16 (S): H 8.139 8.139 7.853 0.286 RESID 17 (T): N 110.397 110.397 111.931 -1.534 RESID 17 (T): HA 4.558 4.558 4.429 0.129 RESID 17 (T): CA 61.987 61.987 61.866 0.121 RESID 17 (T): CB 70.459 70.459 69.482 0.977 RESID 17 (T): H 7.549 7.549 7.609 -0.060 RESID 18 (Y): N 120.956 120.956 121.467 -0.511 RESID 18 (Y): HA 5.168 5.168 4.691 0.477 RESID 18 (Y): CA 54.823 54.823 55.523 -0.700 RESID 18 (Y): CB 37.740 37.740 40.080 -2.340 RESID 18 (Y): H 7.365 7.365 7.569 -0.204 RESID 19 (Q): N 119.670 119.670 119.716 -0.046 RESID 19 (Q): HA 5.052 5.052 4.780 0.272 RESID 19 (Q): CA 54.386 54.386 54.392 -0.006 RESID 19 (Q): CB 31.447 31.447 30.622 0.825 RESID 19 (Q): H 9.372 9.372 8.886 0.486 RESID 20 (Y): N 126.395 126.395 128.586 -2.191 RESID 20 (Y): HA 4.102 4.102 4.502 -0.400 RESID 20 (Y): CA 59.374 59.374 59.737 -0.363 RESID 20 (Y): CB 39.026 39.026 39.088 -0.062 RESID 20 (Y): H 9.433 9.433 9.103 0.330 RESID 21 (D): N 128.962 128.962 127.157 1.805 RESID 21 (D): HA 4.880 4.880 4.854 0.026 RESID 21 (D): CA 52.333 52.333 52.456 -0.123 RESID 21 (D): CB 42.332 42.332 42.678 -0.346 RESID 21 (D): H 8.128 8.128 8.184 -0.056 RESID 22 (E): N 124.636 124.636 125.222 -0.586 RESID 22 (E): HA 3.798 3.798 4.018 -0.220 RESID 22 (E): CA 58.633 58.633 58.589 0.044 RESID 22 (E): CB 29.712 29.712 29.197 0.515 RESID 22 (E): H 8.768 8.768 8.893 -0.125 RESID 23 (T): N 112.402 112.402 113.634 -1.232 RESID 23 (T): HA 4.045 4.045 4.065 -0.020 RESID 23 (T): CA 65.526 65.526 64.575 0.951 RESID 23 (T): CB 68.434 68.434 69.139 -0.705 RESID 23 (T): H 8.031 8.031 7.966 0.065 RESID 24 (S): N 113.712 113.712 113.088 0.624 RESID 24 (S): HA 4.327 4.327 4.454 -0.127 RESID 24 (S): CA 59.046 59.046 58.158 0.888 RESID 24 (S): CB 65.024 65.024 65.822 -0.798 RESID 24 (S): H 7.503 7.503 7.434 0.069 RESID 25 (G): N 111.227 111.227 109.525 1.702 RESID 25 (G): CA 45.627 45.627 45.548 0.079 RESID 25 (G): H 8.304 8.304 8.117 0.187 RESID 26 (Y): N 117.907 117.907 118.836 -0.929 RESID 26 (Y): HA 5.387 5.387 4.587 0.800 RESID 26 (Y): CA 55.006 55.006 57.475 -2.469 RESID 26 (Y): CB 40.743 40.743 40.281 0.462 RESID 26 (Y): H 7.951 7.951 7.173 0.778 RESID 27 (Y): N 116.474 116.474 117.099 -0.625 RESID 27 (Y): HA 5.358 5.358 4.912 0.446 RESID 27 (Y): CA 58.243 58.243 57.592 0.652 RESID 27 (Y): CB 41.412 41.412 40.393 1.019 RESID 27 (Y): H 9.253 9.253 9.139 0.114 RESID 28 (Y): N 122.756 122.756 123.949 -1.193 RESID 28 (Y): HA 4.778 4.778 4.433 0.345 RESID 28 (Y): CA 56.983 56.983 55.671 1.312 RESID 28 (Y): CB 41.995 41.995 41.556 0.439 RESID 28 (Y): H 9.686 9.686 9.241 0.445 RESID 29 (D): N 125.994 125.994 126.199 -0.205 RESID 29 (D): HA 4.752 4.752 4.146 0.606 RESID 29 (D): CA 49.202 49.202 49.309 -0.108 RESID 29 (D): CB 42.165 42.165 41.290 0.875 RESID 29 (D): H 7.954 7.954 8.051 -0.097 RESID 30 (P): HA 4.070 4.070 4.080 -0.010 RESID 30 (P): CA 63.608 63.608 64.162 -0.554 RESID 30 (P): CB 32.592 32.592 31.907 0.685 RESID 31 (Q): N 115.244 115.244 116.768 -1.524 RESID 31 (Q): HA 4.232 4.232 4.206 0.026 RESID 31 (Q): CA 58.517 58.517 57.694 0.823 RESID 31 (Q): CB 29.305 29.305 29.047 0.258 RESID 31 (Q): H 7.989 7.989 8.475 -0.486 RESID 32 (T): N 104.641 104.641 107.414 -2.773 RESID 32 (T): HA 4.332 4.332 4.499 -0.167 RESID 32 (T): CA 61.768 61.768 62.059 -0.291 RESID 32 (T): CB 71.212 71.212 72.126 -0.914 RESID 32 (T): H 6.765 6.765 7.559 -0.794 RESID 33 (G): N 111.318 111.318 111.583 -0.265 RESID 33 (G): CA 45.527 45.527 45.095 0.432 RESID 33 (G): H 8.439 8.439 8.168 0.271 RESID 34 (L): N 118.537 118.537 117.115 1.422 RESID 34 (L): HA 4.601 4.601 4.992 -0.391 RESID 34 (L): CA 54.021 54.021 53.062 0.959 RESID 34 (L): CB 44.529 44.529 45.434 -0.905 RESID 34 (L): H 7.422 7.422 6.975 0.447 RESID 35 (Y): N 116.166 116.166 116.683 -0.517 RESID 35 (Y): HA 5.522 5.522 5.572 -0.050 RESID 35 (Y): CA 57.246 57.246 56.904 0.341 RESID 35 (Y): CB 40.876 40.876 42.448 -1.572 RESID 35 (Y): H 8.692 8.692 8.946 -0.254 RESID 36 (Y): N 121.442 121.442 120.224 1.218 RESID 36 (Y): HA 4.956 4.956 5.008 -0.052 RESID 36 (Y): CA 56.977 56.977 56.461 0.516 RESID 36 (Y): CB 42.714 42.714 43.018 -0.304 RESID 36 (Y): H 9.745 9.745 9.535 0.210 RESID 37 (D): N 127.129 127.129 122.229 4.900 RESID 37 (D): HA 5.241 5.241 4.794 0.447 RESID 37 (D): CA 49.282 49.282 49.458 -0.175 RESID 37 (D): CB 42.859 42.859 44.105 -1.246 RESID 37 (D): H 8.029 8.029 7.414 0.615 RESID 38 (P): HA 4.079 4.079 4.455 -0.376 RESID 38 (P): CA 63.729 63.729 64.307 -0.578 RESID 38 (P): CB 32.488 32.488 32.503 -0.015 RESID 39 (N): N 115.838 115.838 116.656 -0.818 RESID 39 (N): HA 4.678 4.678 4.683 -0.005 RESID 39 (N): CA 55.719 55.719 53.938 1.781 RESID 39 (N): CB 38.987 38.987 40.230 -1.244 RESID 39 (N): H 8.232 8.232 8.657 -0.425 RESID 40 (S): N 112.476 112.476 115.261 -2.785 RESID 40 (S): HA 4.346 4.346 4.692 -0.346 RESID 40 (S): CA 58.832 58.832 56.796 2.036 RESID 40 (S): CB 64.576 64.576 63.951 0.625 RESID 40 (S): H 7.371 7.371 8.203 -0.832 RESID 41 (Q): N 114.329 114.329 123.087 -8.758 RESID 41 (Q): HA 3.780 3.780 3.880 -0.100 RESID 41 (Q): CA 58.162 58.162 57.111 1.052 RESID 41 (Q): CB 25.977 25.977 28.684 -2.707 RESID 41 (Q): H 8.203 8.203 8.655 -0.452 RESID 42 (Y): N 115.202 115.202 115.528 -0.326 RESID 42 (Y): HA 5.521 5.521 4.707 0.814 RESID 42 (Y): CA 56.636 56.636 58.709 -2.074 RESID 42 (Y): CB 40.381 40.381 38.938 1.444 RESID 42 (Y): H 7.621 7.621 7.395 0.226 RESID 43 (Y): N 118.608 118.608 119.117 -0.509 RESID 43 (Y): HA 5.695 5.695 5.154 0.541 RESID 43 (Y): CA 57.321 57.321 57.099 0.222 RESID 43 (Y): CB 41.858 41.858 40.613 1.245 RESID 43 (Y): H 9.724 9.724 9.491 0.233 RESID 44 (Y): N 121.727 121.727 126.822 -5.095 RESID 44 (Y): HA 5.182 5.182 4.801 0.381 RESID 44 (Y): CA 56.548 56.548 57.061 -0.513 RESID 44 (Y): CB 42.263 42.263 39.544 2.720 RESID 44 (Y): H 9.594 9.594 9.182 0.412 RESID 45 (N): N 125.423 125.423 127.351 -1.928 RESID 45 (N): HA 5.005 5.005 4.826 0.179 RESID 45 (N): CA 50.920 50.920 50.517 0.402 RESID 45 (N): CB 39.271 39.271 38.604 0.667 RESID 45 (N): H 8.244 8.244 8.607 -0.363 RESID 46 (A): N 126.039 126.039 127.291 -1.252 RESID 46 (A): HA 3.777 3.777 3.490 0.287 RESID 46 (A): CA 53.773 53.773 54.802 -1.029 RESID 46 (A): CB 19.155 19.155 18.454 0.701 RESID 46 (A): H 8.974 8.974 8.333 0.641 RESID 47 (Q): N 116.850 116.850 118.592 -1.742 RESID 47 (Q): HA 4.294 4.294 4.093 0.201 RESID 47 (Q): CA 58.628 58.628 58.321 0.307 RESID 47 (Q): CB 28.523 28.523 29.023 -0.499 RESID 47 (Q): H 8.349 8.349 8.578 -0.229 RESID 48 (S): N 111.872 111.872 111.844 0.028 RESID 48 (S): HA 4.474 4.474 4.711 -0.237 RESID 48 (S): CA 57.580 57.580 57.922 -0.342 RESID 48 (S): CB 64.262 64.262 64.197 0.065 RESID 48 (S): H 7.544 7.544 7.511 0.033 RESID 49 (Q): N 118.063 118.063 116.249 1.814 RESID 49 (Q): HA 3.721 3.721 3.615 0.106 RESID 49 (Q): CA 57.175 57.175 57.273 -0.098 RESID 49 (Q): CB 25.933 25.933 26.381 -0.448 RESID 49 (Q): H 7.969 7.969 7.903 0.066 RESID 50 (Q): N 116.254 116.254 117.709 -1.455 RESID 50 (Q): HA 4.819 4.819 4.667 0.152 RESID 50 (Q): CA 54.501 54.501 54.839 -0.338 RESID 50 (Q): CB 33.410 33.410 31.642 1.768 RESID 50 (Q): H 7.180 7.180 7.404 -0.224 RESID 51 (Y): N 121.463 121.463 119.456 2.007 RESID 51 (Y): HA 5.680 5.680 5.673 0.007 RESID 51 (Y): CA 58.170 58.170 57.003 1.167 RESID 51 (Y): CB 40.066 40.066 40.537 -0.471 RESID 51 (Y): H 8.931 8.931 8.865 0.066 RESID 52 (L): N 122.429 122.429 122.166 0.263 RESID 52 (L): HA 5.548 5.548 5.623 -0.075 RESID 52 (L): CA 54.433 54.433 53.295 1.138 RESID 52 (L): CB 48.049 48.049 46.444 1.605 RESID 52 (L): H 9.726 9.726 9.387 0.339 RESID 53 (Y): N 117.639 117.639 114.266 3.373 RESID 53 (Y): HA 5.877 5.877 5.455 0.422 RESID 53 (Y): CA 55.717 55.717 55.872 -0.155 RESID 53 (Y): CB 42.127 42.127 41.404 0.723 RESID 53 (Y): H 9.533 9.533 8.918 0.615 RESID 54 (W): N 122.206 122.206 124.456 -2.250 RESID 54 (W): HA 4.506 4.506 3.908 0.598 RESID 54 (W): CA 56.813 56.813 56.928 -0.115 RESID 54 (W): CB 30.348 30.348 30.240 0.108 RESID 54 (W): H 9.253 9.253 9.239 0.014 RESID 55 (D): N 128.978 128.978 128.492 0.486 RESID 55 (D): HA 4.695 4.695 4.580 0.115 RESID 55 (D): CA 51.883 51.883 52.284 -0.401 RESID 55 (D): CB 42.843 42.843 40.972 1.871 RESID 55 (D): H 8.031 8.031 7.957 0.074 RESID 56 (G): N 111.521 111.521 110.552 0.969 RESID 56 (G): CA 46.775 46.775 46.555 0.220 RESID 56 (G): H 8.548 8.548 8.136 0.412 RESID 57 (E): N 120.202 120.202 119.533 0.669 RESID 57 (E): HA 4.293 4.293 4.083 0.210 RESID 57 (E): CA 58.318 58.318 58.058 0.260 RESID 57 (E): CB 29.883 29.883 28.946 0.937 RESID 57 (E): H 8.188 8.188 8.040 0.148 RESID 58 (R): N 116.912 116.912 115.531 1.381 RESID 58 (R): HA 4.131 4.131 4.504 -0.373 RESID 58 (R): CA 56.442 56.442 54.952 1.490 RESID 58 (R): CB 31.887 31.887 31.588 0.299 RESID 58 (R): H 7.636 7.636 7.305 0.331 RESID 59 (R): N 116.563 116.563 117.926 -1.363 RESID 59 (R): HA 3.237 3.237 3.430 -0.193 RESID 59 (R): CA 56.732 56.732 56.968 -0.236 RESID 59 (R): CB 26.634 26.634 27.418 -0.784 RESID 59 (R): H 7.878 7.878 7.630 0.248 RESID 60 (T): N 109.170 109.170 110.008 -0.838 RESID 60 (T): HA 4.516 4.516 4.693 -0.177 RESID 60 (T): CA 60.050 60.050 59.625 0.425 RESID 60 (T): CB 69.758 69.758 71.246 -1.488 RESID 60 (T): H 6.591 6.591 6.941 -0.350 RESID 61 (Y): N 120.491 120.491 120.849 -0.358 RESID 61 (Y): HA 5.075 5.075 5.231 -0.156 RESID 61 (Y): CA 57.393 57.393 56.615 0.777 RESID 61 (Y): CB 40.381 40.381 39.836 0.545 RESID 61 (Y): H 7.474 7.474 8.030 -0.556 RESID 62 (V): N 123.115 123.115 118.479 4.636 RESID 62 (V): HA 4.644 4.644 4.660 -0.016 RESID 62 (V): CA 58.610 58.610 57.907 0.703 RESID 62 (V): CB 34.418 34.418 34.333 0.085 RESID 62 (V): H 9.176 9.176 8.276 0.900 RESID 63 (P): HA 4.764 4.764 4.780 -0.016 RESID 63 (P): CA 63.641 63.641 62.358 1.283 RESID 63 (P): CB 32.558 32.558 31.499 1.059 RESID 64 (A): N 126.032 126.032 128.832 -2.800 RESID 64 (A): HA 4.645 4.645 4.521 0.124 RESID 64 (A): CA 52.126 52.126 52.136 -0.010 RESID 64 (A): CB 19.752 19.752 18.969 0.783 RESID 64 (A): H 8.708 8.708 8.559 0.149 RESID 65 (L): N 120.884 120.884 120.910 -0.026 RESID 65 (L): HA 4.491 4.491 4.109 0.382 RESID 65 (L): CA 55.656 55.656 56.050 -0.395 RESID 65 (L): CB 42.638 42.638 40.246 2.392 RESID 65 (L): H 8.469 8.469 7.327 1.142 RESID 66 (E): N 115.912 115.912 124.089 -8.177 RESID 66 (E): HA 4.546 4.546 3.728 0.818 RESID 66 (E): CA 55.780 55.780 58.587 -2.807 RESID 66 (E): CB 33.027 33.027 28.824 4.203 RESID 66 (E): H 8.328 8.328 8.881 -0.553 RESID 67 (Q): N 120.380 120.380 118.190 2.190 RESID 67 (Q): HA 4.482 4.482 3.977 0.505 RESID 67 (Q): CA 55.771 55.771 56.979 -1.208 RESID 67 (Q): CB 29.740 29.740 27.232 2.508 RESID 67 (Q): H 8.478 8.478 8.331 0.147 RESID 68 (S): N 116.287 116.287 110.409 5.878 RESID 68 (S): HA 4.575 4.575 4.477 0.098 RESID 68 (S): CA 58.309 58.309 58.394 -0.085 RESID 68 (S): CB 64.119 64.119 63.797 0.322 RESID 68 (S): H 8.370 8.370 8.549 -0.179 RESID 69 (A): N 125.968 125.968 123.041 2.927 RESID 69 (A): HA 4.443 4.443 4.471 -0.028 RESID 69 (A): CA 52.982 52.982 52.086 0.896 RESID 69 (A): CB 19.365 19.365 20.317 -0.952 RESID 69 (A): H 8.533 8.533 7.577 0.956 RESID 70 (D): N 118.262 118.262 120.365 -2.103 RESID 70 (D): HA 4.682 4.682 4.499 0.183 RESID 70 (D): CA 54.469 54.469 55.490 -1.021 RESID 70 (D): CB 41.379 41.379 41.106 0.273 RESID 70 (D): H 8.300 8.300 8.735 -0.435 RESID 71 (G): N 108.495 108.495 106.817 1.678 RESID 71 (G): CA 45.822 45.822 44.892 0.930 RESID 71 (G): H 8.291 8.291 8.217 0.074 RESID 72 (H): N 118.240 118.240 118.632 -0.392 RESID 72 (H): HA 4.767 4.767 4.275 0.492 RESID 72 (H): CA 55.846 55.846 56.533 -0.687 RESID 72 (H): CB 29.363 29.363 29.619 -0.256 RESID 72 (H): H 8.354 8.354 8.481 -0.127 RESID 73 (K): N 121.591 121.591 116.040 5.551 RESID 73 (K): HA 4.443 4.443 4.523 -0.080 RESID 73 (K): CA 56.601 56.601 55.398 1.203 RESID 73 (K): CB 33.133 33.133 33.710 -0.577 RESID 73 (K): H 8.457 8.457 7.683 0.774 RESID 74 (E): N 122.169 122.169 122.843 -0.674 RESID 74 (E): HA 4.494 4.494 4.453 0.041 RESID 74 (E): CA 56.565 56.565 55.907 0.658 RESID 74 (E): CB 30.327 30.327 29.119 1.208 RESID 74 (E): H 8.669 8.669 8.631 0.038 RESID 75 (T): N 114.560 114.560 118.312 -3.752 RESID 75 (T): HA 4.463 4.463 3.750 0.713 RESID 75 (T): CA 61.998 61.998 65.510 -3.512 RESID 75 (T): CB 69.901 69.901 67.986 1.915 RESID 75 (T): H 8.313 8.313 8.847 -0.534 RESID 76 (G): N 110.986 110.986 107.401 3.585 RESID 76 (G): CA 45.394 45.394 45.126 0.268 RESID 76 (G): H 8.493 8.493 8.176 0.317 RESID 77 (A): N 123.316 123.316 123.152 0.164 RESID 77 (A): HA 4.634 4.634 4.262 0.372 RESID 77 (A): CA 50.611 50.611 51.652 -1.041 RESID 77 (A): CB 18.471 18.471 17.645 0.826 RESID 77 (A): H 8.025 8.025 7.766 0.259 RESID 78 (P): HA 4.728 4.728 4.471 0.257 RESID 78 (P): CA 62.969 62.969 63.409 -0.440 RESID 79 (S): N 116.876 116.876 116.595 0.281 RESID 79 (S): HA 4.543 4.543 4.309 0.234 RESID 79 (S): CA 58.548 58.548 57.951 0.597 RESID 79 (S): CB 63.972 63.972 63.678 0.294 RESID 79 (S): H 8.627 8.627 7.735 0.892 RESID 80 (K): N 122.282 122.282 119.005 3.277 RESID 80 (K): HA 4.397 4.397 4.039 0.358 RESID 80 (K): CA 56.628 56.628 57.088 -0.460 RESID 80 (K): CB 33.268 33.268 31.868 1.400 RESID 80 (K): H 8.359 8.359 8.688 -0.329 RESID 81 (E): N 121.390 121.390 115.543 5.847 RESID 81 (E): HA 4.387 4.387 4.128 0.259 RESID 81 (E): CA 56.773 56.773 56.691 0.082 RESID 81 (E): CB 30.374 30.374 28.388 1.986 RESID 81 (E): H 8.521 8.521 8.549 -0.028 RESID 82 (G): N 109.657 109.657 108.116 1.541 RESID 82 (G): CA 45.733 45.733 45.893 -0.160 RESID 82 (G): H 8.491 8.491 8.571 -0.080 RESID 83 (K): N 120.424 120.424 120.189 0.235 RESID 83 (K): HA 4.395 4.395 4.637 -0.242 RESID 83 (K): CA 56.900 56.900 56.813 0.087 RESID 83 (K): CB 33.222 33.222 33.773 -0.551 RESID 83 (K): H 8.237 8.237 8.060 0.177 RESID 84 (E): N 120.758 120.758 119.649 1.109 RESID 84 (E): HA 4.378 4.378 4.142 0.236 RESID 84 (E): CA 56.735 56.735 58.766 -2.031 RESID 84 (E): CB 30.602 30.602 29.429 1.173 RESID 84 (E): H 8.571 8.571 8.639 -0.068 RESID 85 (K): N 122.155 122.155 116.705 5.450 RESID 85 (K): HA 4.411 4.411 4.435 -0.024 RESID 85 (K): CA 56.321 56.321 55.414 0.907 RESID 85 (K): CB 33.193 33.193 32.779 0.414 RESID 85 (K): H 8.558 8.558 8.061 0.497 RESID 86 (K): N 122.185 122.185 118.454 3.731 RESID 86 (K): HA 4.372 4.372 3.962 0.410 RESID 86 (K): CA 56.669 56.669 57.700 -1.031 RESID 86 (K): CB 33.268 33.268 31.569 1.699 RESID 86 (K): H 8.397 8.397 7.780 0.617 RESID 87 (E): N 124.443 124.443 121.476 2.967 RESID 87 (E): HA 4.524 4.524 4.364 0.160 RESID 87 (E): CA 58.257 58.257 57.659 0.598 RESID 87 (E): CB 33.559 33.559 30.435 3.124 RESID 87 (E): H 8.175 8.175 8.817 -0.642 RESID 89 (H): HA 4.787 4.787 4.636 0.151 RESID 89 (H): CA 55.754 55.754 57.694 -1.940 RESID 89 (H): CB 30.327 30.327 30.408 -0.081 RESID 90 (K): N 122.178 122.178 118.637 3.541 RESID 90 (K): HA 4.397 4.397 4.350 0.047 RESID 90 (K): CA 56.597 56.597 56.445 0.152 RESID 90 (K): CB 33.222 33.222 33.569 -0.346 RESID 90 (K): H 8.335 8.335 8.507 -0.172 RESID 91 (T): N 121.268 121.268 115.230 6.038 RESID 91 (T): HA 4.453 4.453 4.110 0.343 RESID 91 (T): CA 61.956 61.956 63.667 -1.712 RESID 91 (T): CB 69.916 69.916 68.164 1.752 RESID 91 (T): H 8.047 8.047 8.232 -0.185 N HA C CA CB H RESID 6 (S): 1.271 0.333 ----- -0.859 1.696 0.165 RESID 7 (Y): 3.520 -0.646 ----- 0.895 -0.990 0.316 RESID 8 (S): 1.481 0.062 ----- 0.902 0.406 -0.194 RESID 9 (Q): 0.568 -0.066 ----- 1.510 0.816 0.177 RESID 10 (Y): 2.567 0.297 ----- -1.257 1.623 0.197 RESID 11 (P): ----- 0.095 ----- -0.737 -0.731 ----- RESID 12 (V): 1.025 -0.402 ----- 0.304 0.048 -0.270 RESID 13 (P): ----- -0.478 ----- 0.568 -0.345 ----- RESID 14 (D): 2.253 0.193 ----- -1.500 -0.385 0.002 RESID 15 (V): 3.510 -0.147 ----- 0.191 -0.322 0.507 RESID 16 (S): 3.655 -0.151 ----- 1.591 -0.221 0.286 RESID 17 (T): -1.534 0.129 ----- 0.121 0.977 -0.060 RESID 18 (Y): -0.511 0.477 ----- -0.700 -2.340 -0.204 RESID 19 (Q): -0.046 0.272 ----- -0.006 0.825 0.486 RESID 20 (Y): -2.191 -0.400 ----- -0.363 -0.062 0.330 RESID 21 (D): 1.805 0.026 ----- -0.123 -0.346 -0.056 RESID 22 (E): -0.586 -0.220 ----- 0.044 0.515 -0.125 RESID 23 (T): -1.232 -0.020 ----- 0.951 -0.705 0.065 RESID 24 (S): 0.624 -0.127 ----- 0.888 -0.798 0.069 RESID 25 (G): 1.702 ----- ----- 0.079 ----- 0.187 RESID 26 (Y): -0.929 0.800 ----- -2.469 0.462 0.778 RESID 27 (Y): -0.625 0.446 ----- 0.652 1.019 0.114 RESID 28 (Y): -1.193 0.345 ----- 1.312 0.439 0.445 RESID 29 (D): -0.205 0.606 ----- -0.108 0.875 -0.097 RESID 30 (P): ----- -0.010 ----- -0.554 0.685 ----- RESID 31 (Q): -1.524 0.026 ----- 0.823 0.258 -0.486 RESID 32 (T): -2.773 -0.167 ----- -0.291 -0.914 -0.794 RESID 33 (G): -0.265 ----- ----- 0.432 ----- 0.271 RESID 34 (L): 1.422 -0.391 ----- 0.959 -0.905 0.447 RESID 35 (Y): -0.517 -0.050 ----- 0.341 -1.572 -0.254 RESID 36 (Y): 1.218 -0.052 ----- 0.516 -0.304 0.210 RESID 37 (D): 4.900 0.447 ----- -0.175 -1.246 0.615 RESID 38 (P): ----- -0.376 ----- -0.578 -0.015 ----- RESID 39 (N): -0.818 -0.005 ----- 1.781 -1.244 -0.425 RESID 40 (S): -2.785 -0.346 ----- 2.036 0.625 -0.832 RESID 41 (Q): -8.758 -0.100 ----- 1.052 -2.707 -0.452 RESID 42 (Y): -0.326 0.814 ----- -2.074 1.444 0.226 RESID 43 (Y): -0.509 0.541 ----- 0.222 1.245 0.233 RESID 44 (Y): -5.095 0.381 ----- -0.513 2.720 0.412 RESID 45 (N): -1.928 0.179 ----- 0.402 0.667 -0.363 RESID 46 (A): -1.252 0.287 ----- -1.029 0.701 0.641 RESID 47 (Q): -1.742 0.201 ----- 0.307 -0.499 -0.229 RESID 48 (S): 0.028 -0.237 ----- -0.342 0.065 0.033 RESID 49 (Q): 1.814 0.106 ----- -0.098 -0.448 0.066 RESID 50 (Q): -1.455 0.152 ----- -0.338 1.768 -0.224 RESID 51 (Y): 2.007 0.007 ----- 1.167 -0.471 0.066 RESID 52 (L): 0.263 -0.075 ----- 1.138 1.605 0.339 RESID 53 (Y): 3.373 0.422 ----- -0.155 0.723 0.615 RESID 54 (W): -2.250 0.598 ----- -0.115 0.108 0.014 RESID 55 (D): 0.486 0.115 ----- -0.401 1.871 0.074 RESID 56 (G): 0.969 ----- ----- 0.220 ----- 0.412 RESID 57 (E): 0.669 0.210 ----- 0.260 0.937 0.148 RESID 58 (R): 1.381 -0.373 ----- 1.490 0.299 0.331 RESID 59 (R): -1.363 -0.193 ----- -0.236 -0.784 0.248 RESID 60 (T): -0.838 -0.177 ----- 0.425 -1.488 -0.350 RESID 61 (Y): -0.358 -0.156 ----- 0.777 0.545 -0.556 RESID 62 (V): 4.636 -0.016 ----- 0.703 0.085 0.900 RESID 63 (P): ----- -0.016 ----- 1.283 1.059 ----- RESID 64 (A): -2.800 0.124 ----- -0.010 0.783 0.149 RESID 65 (L): -0.026 0.382 ----- -0.395 2.392 1.142 RESID 66 (E): -8.177 0.818 ----- -2.807 4.203 -0.553 RESID 67 (Q): 2.190 0.505 ----- -1.208 2.508 0.147 RESID 68 (S): 5.878 0.098 ----- -0.085 0.322 -0.179 RESID 69 (A): 2.927 -0.028 ----- 0.896 -0.952 0.956 RESID 70 (D): -2.103 0.183 ----- -1.021 0.273 -0.435 RESID 71 (G): 1.678 ----- ----- 0.930 ----- 0.074 RESID 72 (H): -0.392 0.492 ----- -0.687 -0.256 -0.127 RESID 73 (K): 5.551 -0.080 ----- 1.203 -0.577 0.774 RESID 74 (E): -0.674 0.041 ----- 0.658 1.208 0.038 RESID 75 (T): -3.752 0.713 ----- -3.512 1.915 -0.534 RESID 76 (G): 3.585 ----- ----- 0.268 ----- 0.317 RESID 77 (A): 0.164 0.372 ----- -1.041 0.826 0.259 RESID 78 (P): ----- 0.257 ----- -0.440 ----- ----- RESID 79 (S): 0.281 0.234 ----- 0.597 0.294 0.892 RESID 80 (K): 3.277 0.358 ----- -0.460 1.400 -0.329 RESID 81 (E): 5.847 0.259 ----- 0.082 1.986 -0.028 RESID 82 (G): 1.541 ----- ----- -0.160 ----- -0.080 RESID 83 (K): 0.235 -0.242 ----- 0.087 -0.551 0.177 RESID 84 (E): 1.109 0.236 ----- -2.031 1.173 -0.068 RESID 85 (K): 5.450 -0.024 ----- 0.907 0.414 0.497 RESID 86 (K): 3.731 0.410 ----- -1.031 1.699 0.617 RESID 87 (E): 2.967 0.160 ----- 0.598 3.124 -0.642 RESID 89 (H): ----- 0.151 ----- -1.940 -0.081 ----- RESID 90 (K): 3.541 0.047 ----- 0.152 -0.346 -0.172 RESID 91 (T): 6.038 0.343 ----- -1.712 1.752 -0.185 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 79 Average Difference: -0.532 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 80 Average Difference: -0.111 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 86 Average Difference: -0.074 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 79 Average Difference: -0.412 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 79 Average Difference: -0.087 +/- 0.410 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 125.837 -2.548 RESID 5 (E): HA 4.534 4.534 4.116 0.418 RESID 5 (E): CA 63.240 63.240 56.911 6.329 RESID 5 (E): CB 32.225 32.225 30.077 2.148 RESID 5 (E): H 8.538 8.538 8.841 -0.303 RESID 6 (S): N 115.506 115.506 114.655 0.851 RESID 6 (S): HA 4.552 4.552 3.620 0.932 RESID 6 (S): CA 58.231 58.231 57.851 0.380 RESID 6 (S): CB 64.028 64.028 61.457 2.571 RESID 6 (S): H 8.435 8.435 8.381 0.054 RESID 7 (Y): N 121.104 121.104 115.545 5.559 RESID 7 (Y): HA 4.742 4.742 4.169 0.573 RESID 7 (Y): CA 57.611 57.611 58.139 -0.528 RESID 7 (Y): CB 39.176 39.176 36.932 2.244 RESID 7 (Y): H 8.137 8.137 7.913 0.224 RESID 8 (S): N 116.875 116.875 118.036 -1.161 RESID 8 (S): HA 4.539 4.539 4.740 -0.201 RESID 8 (S): CA 58.327 58.327 58.158 0.168 RESID 8 (S): CB 63.958 63.958 63.642 0.316 RESID 8 (S): H 8.364 8.364 8.032 0.332 RESID 9 (Q): N 120.999 120.999 120.940 0.059 RESID 9 (Q): HA 4.443 4.443 4.573 -0.130 RESID 9 (Q): CA 56.678 56.678 54.693 1.985 RESID 9 (Q): CB 30.372 30.372 29.793 0.579 RESID 9 (Q): H 8.414 8.414 8.136 0.278 RESID 10 (Y): N 121.815 121.815 121.145 0.670 RESID 10 (Y): HA 4.974 4.974 4.844 0.130 RESID 10 (Y): CA 56.383 56.383 57.015 -0.632 RESID 10 (Y): CB 40.009 40.009 38.114 1.895 RESID 10 (Y): H 8.549 8.549 8.803 -0.254 RESID 11 (P): HA 4.616 4.616 4.486 0.130 RESID 11 (P): CA 61.999 61.999 62.483 -0.484 RESID 11 (P): CB 32.203 32.203 32.444 -0.241 RESID 12 (V): N 120.450 120.450 119.312 1.138 RESID 12 (V): HA 3.800 3.800 4.071 -0.271 RESID 12 (V): CA 60.457 60.457 59.612 0.845 RESID 12 (V): CB 32.251 32.251 31.199 1.052 RESID 12 (V): H 8.074 8.074 8.353 -0.279 RESID 13 (P): HA 4.018 4.018 4.448 -0.430 RESID 13 (P): CA 63.180 63.180 62.500 0.680 RESID 13 (P): CB 32.632 32.632 32.792 -0.160 RESID 14 (D): N 120.579 120.579 119.846 0.733 RESID 14 (D): HA 4.711 4.711 4.596 0.116 RESID 14 (D): CA 52.074 52.074 52.973 -0.899 RESID 14 (D): CB 41.050 41.050 44.041 -2.991 RESID 14 (D): H 8.148 8.148 8.159 -0.011 RESID 15 (V): N 120.884 120.884 125.834 -4.950 RESID 15 (V): HA 2.170 2.170 1.914 0.256 RESID 15 (V): CA 62.769 62.769 63.952 -1.183 RESID 15 (V): CB 30.897 30.897 31.089 -0.192 RESID 15 (V): H 8.161 8.161 8.380 -0.219 RESID 16 (S): N 116.885 116.885 114.598 2.287 RESID 16 (S): HA 4.294 4.294 4.152 0.142 RESID 16 (S): CA 61.011 61.011 60.275 0.736 RESID 16 (S): CB 63.004 63.004 62.944 0.060 RESID 16 (S): H 8.139 8.139 8.596 -0.457 RESID 17 (T): N 110.397 110.397 110.990 -0.593 RESID 17 (T): HA 4.558 4.558 4.467 0.091 RESID 17 (T): CA 61.987 61.987 61.513 0.474 RESID 17 (T): CB 70.459 70.459 69.844 0.615 RESID 17 (T): H 7.549 7.549 7.484 0.065 RESID 18 (Y): N 120.956 120.956 122.271 -1.315 RESID 18 (Y): HA 5.168 5.168 4.545 0.623 RESID 18 (Y): CA 54.823 54.823 56.681 -1.858 RESID 18 (Y): CB 37.740 37.740 39.415 -1.675 RESID 18 (Y): H 7.365 7.365 7.581 -0.216 RESID 19 (Q): N 119.670 119.670 119.703 -0.033 RESID 19 (Q): HA 5.052 5.052 4.724 0.328 RESID 19 (Q): CA 54.386 54.386 54.310 0.076 RESID 19 (Q): CB 31.447 31.447 30.639 0.808 RESID 19 (Q): H 9.372 9.372 8.934 0.438 RESID 20 (Y): N 126.395 126.395 128.549 -2.154 RESID 20 (Y): HA 4.102 4.102 4.263 -0.161 RESID 20 (Y): CA 59.374 59.374 59.590 -0.216 RESID 20 (Y): CB 39.026 39.026 38.898 0.128 RESID 20 (Y): H 9.433 9.433 9.096 0.337 RESID 21 (D): N 128.962 128.962 127.575 1.387 RESID 21 (D): HA 4.880 4.880 4.889 -0.009 RESID 21 (D): CA 52.333 52.333 52.355 -0.022 RESID 21 (D): CB 42.332 42.332 40.111 2.221 RESID 21 (D): H 8.128 8.128 8.286 -0.158 RESID 22 (E): N 124.636 124.636 121.602 3.034 RESID 22 (E): HA 3.798 3.798 3.939 -0.141 RESID 22 (E): CA 58.633 58.633 58.612 0.021 RESID 22 (E): CB 29.712 29.712 28.962 0.750 RESID 22 (E): H 8.768 8.768 8.503 0.265 RESID 23 (T): N 112.402 112.402 114.553 -2.151 RESID 23 (T): HA 4.045 4.045 4.093 -0.048 RESID 23 (T): CA 65.526 65.526 64.225 1.301 RESID 23 (T): CB 68.434 68.434 69.191 -0.757 RESID 23 (T): H 8.031 8.031 7.916 0.115 RESID 24 (S): N 113.712 113.712 112.974 0.738 RESID 24 (S): HA 4.327 4.327 4.549 -0.222 RESID 24 (S): CA 59.046 59.046 58.303 0.743 RESID 24 (S): CB 65.024 65.024 66.061 -1.037 RESID 24 (S): H 7.503 7.503 8.293 -0.790 RESID 25 (G): N 111.227 111.227 110.617 0.610 RESID 25 (G): CA 45.627 45.627 45.127 0.500 RESID 25 (G): H 8.304 8.304 8.157 0.147 RESID 26 (Y): N 117.907 117.907 119.572 -1.665 RESID 26 (Y): HA 5.387 5.387 4.707 0.680 RESID 26 (Y): CA 55.006 55.006 57.860 -2.854 RESID 26 (Y): CB 40.743 40.743 40.497 0.246 RESID 26 (Y): H 7.951 7.951 7.209 0.742 RESID 27 (Y): N 116.474 116.474 116.712 -0.238 RESID 27 (Y): HA 5.358 5.358 4.984 0.374 RESID 27 (Y): CA 58.243 58.243 57.688 0.555 RESID 27 (Y): CB 41.412 41.412 40.498 0.914 RESID 27 (Y): H 9.253 9.253 9.391 -0.138 RESID 28 (Y): N 122.756 122.756 124.531 -1.775 RESID 28 (Y): HA 4.778 4.778 3.937 0.841 RESID 28 (Y): CA 56.983 56.983 55.106 1.877 RESID 28 (Y): CB 41.995 41.995 40.711 1.284 RESID 28 (Y): H 9.686 9.686 9.440 0.246 RESID 29 (D): N 125.994 125.994 126.908 -0.914 RESID 29 (D): HA 4.752 4.752 4.449 0.303 RESID 29 (D): CA 49.202 49.202 50.457 -1.255 RESID 29 (D): CB 42.165 42.165 40.454 1.711 RESID 29 (D): H 7.954 7.954 8.165 -0.211 RESID 30 (P): HA 4.070 4.070 3.924 0.146 RESID 30 (P): CA 63.608 63.608 63.788 -0.179 RESID 30 (P): CB 32.592 32.592 31.630 0.962 RESID 31 (Q): N 115.244 115.244 117.027 -1.783 RESID 31 (Q): HA 4.232 4.232 4.143 0.089 RESID 31 (Q): CA 58.517 58.517 57.935 0.582 RESID 31 (Q): CB 29.305 29.305 28.139 1.166 RESID 31 (Q): H 7.989 7.989 8.265 -0.276 RESID 32 (T): N 104.641 104.641 107.192 -2.551 RESID 32 (T): HA 4.332 4.332 4.563 -0.231 RESID 32 (T): CA 61.768 61.768 62.300 -0.532 RESID 32 (T): CB 71.212 71.212 71.473 -0.261 RESID 32 (T): H 6.765 6.765 7.779 -1.014 RESID 33 (G): N 111.318 111.318 110.795 0.523 RESID 33 (G): CA 45.527 45.527 45.487 0.040 RESID 33 (G): H 8.439 8.439 8.279 0.160 RESID 34 (L): N 118.537 118.537 118.577 -0.040 RESID 34 (L): HA 4.601 4.601 4.612 -0.011 RESID 34 (L): CA 54.021 54.021 54.545 -0.524 RESID 34 (L): CB 44.529 44.529 42.966 1.563 RESID 34 (L): H 7.422 7.422 7.179 0.243 RESID 35 (Y): N 116.166 116.166 115.162 1.004 RESID 35 (Y): HA 5.522 5.522 5.089 0.433 RESID 35 (Y): CA 57.246 57.246 57.525 -0.279 RESID 35 (Y): CB 40.876 40.876 42.320 -1.444 RESID 35 (Y): H 8.692 8.692 8.729 -0.037 RESID 36 (Y): N 121.442 121.442 120.818 0.624 RESID 36 (Y): HA 4.956 4.956 4.623 0.333 RESID 36 (Y): CA 56.977 56.977 56.787 0.190 RESID 36 (Y): CB 42.714 42.714 42.761 -0.047 RESID 36 (Y): H 9.745 9.745 9.558 0.187 RESID 37 (D): N 127.129 127.129 120.671 6.458 RESID 37 (D): HA 5.241 5.241 5.055 0.186 RESID 37 (D): CA 49.282 49.282 50.012 -0.730 RESID 37 (D): CB 42.859 42.859 44.397 -1.538 RESID 37 (D): H 8.029 8.029 6.965 1.064 RESID 38 (P): HA 4.079 4.079 4.412 -0.333 RESID 38 (P): CA 63.729 63.729 64.600 -0.871 RESID 38 (P): CB 32.488 32.488 32.498 -0.010 RESID 39 (N): N 115.838 115.838 116.983 -1.145 RESID 39 (N): HA 4.678 4.678 4.671 0.007 RESID 39 (N): CA 55.719 55.719 54.094 1.625 RESID 39 (N): CB 38.987 38.987 39.930 -0.943 RESID 39 (N): H 8.232 8.232 8.929 -0.697 RESID 40 (S): N 112.476 112.476 116.838 -4.362 RESID 40 (S): HA 4.346 4.346 4.509 -0.163 RESID 40 (S): CA 58.832 58.832 57.086 1.746 RESID 40 (S): CB 64.576 64.576 63.546 1.030 RESID 40 (S): H 7.371 7.371 7.978 -0.607 RESID 41 (Q): N 114.329 114.329 121.876 -7.547 RESID 41 (Q): HA 3.780 3.780 3.924 -0.144 RESID 41 (Q): CA 58.162 58.162 56.585 1.577 RESID 41 (Q): CB 25.977 25.977 28.833 -2.856 RESID 41 (Q): H 8.203 8.203 8.643 -0.440 RESID 42 (Y): N 115.202 115.202 118.300 -3.098 RESID 42 (Y): HA 5.521 5.521 4.890 0.631 RESID 42 (Y): CA 56.636 56.636 56.777 -0.141 RESID 42 (Y): CB 40.381 40.381 36.527 3.854 RESID 42 (Y): H 7.621 7.621 7.458 0.163 RESID 43 (Y): N 118.608 118.608 122.643 -4.035 RESID 43 (Y): HA 5.695 5.695 4.606 1.089 RESID 43 (Y): CA 57.321 57.321 59.665 -2.344 RESID 43 (Y): CB 41.858 41.858 39.217 2.641 RESID 43 (Y): H 9.724 9.724 8.773 0.951 RESID 44 (Y): N 121.727 121.727 123.621 -1.894 RESID 44 (Y): HA 5.182 5.182 4.581 0.601 RESID 44 (Y): CA 56.548 56.548 56.241 0.307 RESID 44 (Y): CB 42.263 42.263 39.956 2.307 RESID 44 (Y): H 9.594 9.594 9.487 0.107 RESID 45 (N): N 125.423 125.423 127.201 -1.778 RESID 45 (N): HA 5.005 5.005 4.615 0.390 RESID 45 (N): CA 50.920 50.920 50.514 0.406 RESID 45 (N): CB 39.271 39.271 37.796 1.475 RESID 45 (N): H 8.244 8.244 8.472 -0.228 RESID 46 (A): N 126.039 126.039 127.743 -1.704 RESID 46 (A): HA 3.777 3.777 3.466 0.311 RESID 46 (A): CA 53.773 53.773 54.788 -1.015 RESID 46 (A): CB 19.155 19.155 18.405 0.750 RESID 46 (A): H 8.974 8.974 7.902 1.072 RESID 47 (Q): N 116.850 116.850 118.354 -1.504 RESID 47 (Q): HA 4.294 4.294 4.034 0.260 RESID 47 (Q): CA 58.628 58.628 58.292 0.336 RESID 47 (Q): CB 28.523 28.523 28.975 -0.452 RESID 47 (Q): H 8.349 8.349 8.540 -0.191 RESID 48 (S): N 111.872 111.872 110.529 1.343 RESID 48 (S): HA 4.474 4.474 4.627 -0.153 RESID 48 (S): CA 57.580 57.580 58.000 -0.420 RESID 48 (S): CB 64.262 64.262 64.746 -0.484 RESID 48 (S): H 7.544 7.544 7.511 0.033 RESID 49 (Q): N 118.063 118.063 116.875 1.188 RESID 49 (Q): HA 3.721 3.721 3.543 0.178 RESID 49 (Q): CA 57.175 57.175 57.329 -0.154 RESID 49 (Q): CB 25.933 25.933 27.003 -1.070 RESID 49 (Q): H 7.969 7.969 7.669 0.300 RESID 50 (Q): N 116.254 116.254 116.193 0.061 RESID 50 (Q): HA 4.819 4.819 4.416 0.403 RESID 50 (Q): CA 54.501 54.501 54.818 -0.317 RESID 50 (Q): CB 33.410 33.410 30.073 3.337 RESID 50 (Q): H 7.180 7.180 7.150 0.030 RESID 51 (Y): N 121.463 121.463 119.418 2.045 RESID 51 (Y): HA 5.680 5.680 5.579 0.101 RESID 51 (Y): CA 58.170 58.170 57.280 0.890 RESID 51 (Y): CB 40.066 40.066 40.940 -0.874 RESID 51 (Y): H 8.931 8.931 8.579 0.352 RESID 52 (L): N 122.429 122.429 122.345 0.084 RESID 52 (L): HA 5.548 5.548 5.510 0.038 RESID 52 (L): CA 54.433 54.433 53.200 1.233 RESID 52 (L): CB 48.049 48.049 46.433 1.616 RESID 52 (L): H 9.726 9.726 9.188 0.538 RESID 53 (Y): N 117.639 117.639 114.101 3.538 RESID 53 (Y): HA 5.877 5.877 5.536 0.341 RESID 53 (Y): CA 55.717 55.717 56.030 -0.313 RESID 53 (Y): CB 42.127 42.127 41.768 0.359 RESID 53 (Y): H 9.533 9.533 9.078 0.455 RESID 54 (W): N 122.206 122.206 123.708 -1.502 RESID 54 (W): HA 4.506 4.506 4.892 -0.386 RESID 54 (W): CA 56.813 56.813 56.538 0.275 RESID 54 (W): CB 30.348 30.348 30.801 -0.453 RESID 54 (W): H 9.253 9.253 9.337 -0.084 RESID 55 (D): N 128.978 128.978 128.204 0.774 RESID 55 (D): HA 4.695 4.695 4.716 -0.021 RESID 55 (D): CA 51.883 51.883 52.619 -0.736 RESID 55 (D): CB 42.843 42.843 42.482 0.361 RESID 55 (D): H 8.031 8.031 7.551 0.480 RESID 56 (G): N 111.521 111.521 111.605 -0.084 RESID 56 (G): CA 46.775 46.775 45.989 0.786 RESID 56 (G): H 8.548 8.548 8.580 -0.032 RESID 57 (E): N 120.202 120.202 120.020 0.182 RESID 57 (E): HA 4.293 4.293 4.091 0.202 RESID 57 (E): CA 58.318 58.318 58.506 -0.188 RESID 57 (E): CB 29.883 29.883 29.102 0.781 RESID 57 (E): H 8.188 8.188 7.748 0.440 RESID 58 (R): N 116.912 116.912 117.767 -0.855 RESID 58 (R): HA 4.131 4.131 4.291 -0.160 RESID 58 (R): CA 56.442 56.442 56.047 0.395 RESID 58 (R): CB 31.887 31.887 30.519 1.368 RESID 58 (R): H 7.636 7.636 7.549 0.087 RESID 59 (R): N 116.563 116.563 116.680 -0.117 RESID 59 (R): HA 3.237 3.237 3.336 -0.099 RESID 59 (R): CA 56.732 56.732 56.737 -0.005 RESID 59 (R): CB 26.634 26.634 27.054 -0.420 RESID 59 (R): H 7.878 7.878 7.570 0.308 RESID 60 (T): N 109.170 109.170 110.859 -1.689 RESID 60 (T): HA 4.516 4.516 4.518 -0.002 RESID 60 (T): CA 60.050 60.050 59.330 0.720 RESID 60 (T): CB 69.758 69.758 71.286 -1.528 RESID 60 (T): H 6.591 6.591 6.812 -0.221 RESID 61 (Y): N 120.491 120.491 120.556 -0.065 RESID 61 (Y): HA 5.075 5.075 5.219 -0.144 RESID 61 (Y): CA 57.393 57.393 56.298 1.095 RESID 61 (Y): CB 40.381 40.381 39.642 0.739 RESID 61 (Y): H 7.474 7.474 8.136 -0.662 RESID 62 (V): N 123.115 123.115 118.221 4.894 RESID 62 (V): HA 4.644 4.644 4.659 -0.015 RESID 62 (V): CA 58.610 58.610 57.720 0.890 RESID 62 (V): CB 34.418 34.418 33.614 0.804 RESID 62 (V): H 9.176 9.176 8.581 0.595 RESID 63 (P): HA 4.764 4.764 4.718 0.046 RESID 63 (P): CA 63.641 63.641 62.505 1.137 RESID 63 (P): CB 32.558 32.558 31.472 1.086 RESID 64 (A): N 126.032 126.032 128.665 -2.633 RESID 64 (A): HA 4.645 4.645 4.664 -0.019 RESID 64 (A): CA 52.126 52.126 51.214 0.912 RESID 64 (A): CB 19.752 19.752 18.360 1.392 RESID 64 (A): H 8.708 8.708 8.381 0.327 RESID 65 (L): N 120.884 120.884 123.012 -2.128 RESID 65 (L): HA 4.491 4.491 4.490 0.001 RESID 65 (L): CA 55.656 55.656 54.307 1.349 RESID 65 (L): CB 42.638 42.638 41.682 0.956 RESID 65 (L): H 8.469 8.469 7.469 1.000 RESID 66 (E): N 115.912 115.912 120.113 -4.201 RESID 66 (E): HA 4.546 4.546 3.935 0.611 RESID 66 (E): CA 55.780 55.780 57.742 -1.962 RESID 66 (E): CB 33.027 33.027 29.214 3.813 RESID 66 (E): H 8.328 8.328 8.859 -0.531 RESID 67 (Q): N 120.380 120.380 119.613 0.767 RESID 67 (Q): HA 4.482 4.482 4.163 0.319 RESID 67 (Q): CA 55.771 55.771 57.189 -1.418 RESID 67 (Q): CB 29.740 29.740 28.460 1.280 RESID 67 (Q): H 8.478 8.478 8.168 0.310 RESID 68 (S): N 116.287 116.287 120.239 -3.952 RESID 68 (S): HA 4.575 4.575 4.590 -0.015 RESID 68 (S): CA 58.309 58.309 58.340 -0.031 RESID 68 (S): CB 64.119 64.119 64.076 0.043 RESID 68 (S): H 8.370 8.370 8.328 0.042 RESID 69 (A): N 125.968 125.968 127.111 -1.143 RESID 69 (A): HA 4.443 4.443 4.047 0.396 RESID 69 (A): CA 52.982 52.982 52.664 0.318 RESID 69 (A): CB 19.365 19.365 19.001 0.364 RESID 69 (A): H 8.533 8.533 8.439 0.094 RESID 70 (D): N 118.262 118.262 121.068 -2.806 RESID 70 (D): HA 4.682 4.682 4.767 -0.085 RESID 70 (D): CA 54.469 54.469 54.356 0.113 RESID 70 (D): CB 41.379 41.379 41.279 0.100 RESID 70 (D): H 8.300 8.300 8.411 -0.111 RESID 71 (G): N 108.495 108.495 111.187 -2.692 RESID 71 (G): CA 45.822 45.822 45.748 0.074 RESID 71 (G): H 8.291 8.291 8.764 -0.473 RESID 72 (H): N 118.240 118.240 117.525 0.715 RESID 72 (H): HA 4.767 4.767 4.119 0.648 RESID 72 (H): CA 55.846 55.846 57.207 -1.361 RESID 72 (H): CB 29.363 29.363 28.437 0.926 RESID 72 (H): H 8.354 8.354 8.481 -0.127 RESID 73 (K): N 121.591 121.591 120.356 1.235 RESID 73 (K): HA 4.443 4.443 4.519 -0.076 RESID 73 (K): CA 56.601 56.601 54.989 1.612 RESID 73 (K): CB 33.133 33.133 34.653 -1.520 RESID 73 (K): H 8.457 8.457 7.791 0.666 RESID 74 (E): N 122.169 122.169 124.795 -2.626 RESID 74 (E): HA 4.494 4.494 4.196 0.298 RESID 74 (E): CA 56.565 56.565 56.848 -0.283 RESID 74 (E): CB 30.327 30.327 28.323 2.004 RESID 74 (E): H 8.669 8.669 8.924 -0.255 RESID 75 (T): N 114.560 114.560 115.314 -0.754 RESID 75 (T): HA 4.463 4.463 3.915 0.548 RESID 75 (T): CA 61.998 61.998 64.657 -2.659 RESID 75 (T): CB 69.901 69.901 68.595 1.306 RESID 75 (T): H 8.313 8.313 8.834 -0.521 RESID 76 (G): N 110.986 110.986 107.991 2.995 RESID 76 (G): CA 45.394 45.394 45.166 0.228 RESID 76 (G): H 8.493 8.493 8.191 0.302 RESID 77 (A): N 123.316 123.316 123.394 -0.078 RESID 77 (A): HA 4.634 4.634 4.872 -0.238 RESID 77 (A): CA 50.611 50.611 49.012 1.599 RESID 77 (A): CB 18.471 18.471 19.046 -0.575 RESID 77 (A): H 8.025 8.025 7.819 0.206 RESID 78 (P): HA 4.728 4.728 4.389 0.339 RESID 78 (P): CA 62.969 62.969 63.196 -0.227 RESID 79 (S): N 116.876 116.876 112.688 4.188 RESID 79 (S): HA 4.543 4.543 4.202 0.341 RESID 79 (S): CA 58.548 58.548 59.312 -0.764 RESID 79 (S): CB 63.972 63.972 63.200 0.771 RESID 79 (S): H 8.627 8.627 8.079 0.548 RESID 80 (K): N 122.282 122.282 118.913 3.369 RESID 80 (K): HA 4.397 4.397 4.490 -0.093 RESID 80 (K): CA 56.628 56.628 56.085 0.543 RESID 80 (K): CB 33.268 33.268 33.273 -0.005 RESID 80 (K): H 8.359 8.359 7.785 0.574 RESID 81 (E): N 121.390 121.390 120.090 1.300 RESID 81 (E): HA 4.387 4.387 4.463 -0.076 RESID 81 (E): CA 56.773 56.773 55.037 1.736 RESID 81 (E): CB 30.374 30.374 29.619 0.755 RESID 81 (E): H 8.521 8.521 8.120 0.401 RESID 82 (G): N 109.657 109.657 108.136 1.521 RESID 82 (G): CA 45.733 45.733 45.496 0.237 RESID 82 (G): H 8.491 8.491 8.018 0.473 RESID 83 (K): N 120.424 120.424 119.163 1.261 RESID 83 (K): HA 4.395 4.395 4.433 -0.038 RESID 83 (K): CA 56.900 56.900 56.218 0.682 RESID 83 (K): CB 33.222 33.222 32.115 1.107 RESID 83 (K): H 8.237 8.237 8.292 -0.055 RESID 84 (E): N 120.758 120.758 118.805 1.953 RESID 84 (E): HA 4.378 4.378 4.044 0.334 RESID 84 (E): CA 56.735 56.735 58.559 -1.824 RESID 84 (E): CB 30.602 30.602 28.854 1.748 RESID 84 (E): H 8.571 8.571 8.590 -0.019 RESID 85 (K): N 122.155 122.155 114.007 8.148 RESID 85 (K): HA 4.411 4.411 4.441 -0.030 RESID 85 (K): CA 56.321 56.321 55.867 0.454 RESID 85 (K): CB 33.193 33.193 33.098 0.095 RESID 85 (K): H 8.558 8.558 7.856 0.702 RESID 86 (K): N 122.185 122.185 117.963 4.222 RESID 86 (K): HA 4.372 4.372 4.668 -0.296 RESID 86 (K): CA 56.669 56.669 56.209 0.460 RESID 86 (K): CB 33.268 33.268 32.405 0.863 RESID 86 (K): H 8.397 8.397 7.861 0.536 RESID 87 (E): N 124.443 124.443 121.276 3.167 RESID 87 (E): HA 4.524 4.524 4.029 0.495 RESID 87 (E): CA 58.257 58.257 59.419 -1.162 RESID 87 (E): CB 33.559 33.559 29.522 4.037 RESID 87 (E): H 8.175 8.175 8.775 -0.600 RESID 89 (H): HA 4.787 4.787 4.650 0.137 RESID 89 (H): CA 55.754 55.754 55.899 -0.145 RESID 89 (H): CB 30.327 30.327 30.338 -0.011 RESID 90 (K): N 122.178 122.178 118.392 3.786 RESID 90 (K): HA 4.397 4.397 4.110 0.287 RESID 90 (K): CA 56.597 56.597 57.293 -0.696 RESID 90 (K): CB 33.222 33.222 31.429 1.793 RESID 90 (K): H 8.335 8.335 7.714 0.621 RESID 91 (T): N 121.268 121.268 113.355 7.913 RESID 91 (T): HA 4.453 4.453 4.313 0.140 RESID 91 (T): CA 61.956 61.956 62.628 -0.672 RESID 91 (T): CB 69.916 69.916 69.308 0.608 RESID 91 (T): H 8.047 8.047 7.819 0.228 N HA C CA CB H RESID 6 (S): 0.851 0.932 ----- 0.380 2.571 0.054 RESID 7 (Y): 5.559 0.573 ----- -0.528 2.244 0.224 RESID 8 (S): -1.161 -0.201 ----- 0.168 0.316 0.332 RESID 9 (Q): 0.059 -0.130 ----- 1.985 0.579 0.278 RESID 10 (Y): 0.670 0.130 ----- -0.632 1.895 -0.254 RESID 11 (P): ----- 0.130 ----- -0.484 -0.241 ----- RESID 12 (V): 1.138 -0.271 ----- 0.845 1.052 -0.279 RESID 13 (P): ----- -0.430 ----- 0.680 -0.160 ----- RESID 14 (D): 0.733 0.116 ----- -0.899 -2.991 -0.011 RESID 15 (V): -4.950 0.256 ----- -1.183 -0.192 -0.219 RESID 16 (S): 2.287 0.142 ----- 0.736 0.060 -0.457 RESID 17 (T): -0.593 0.091 ----- 0.474 0.615 0.065 RESID 18 (Y): -1.315 0.623 ----- -1.858 -1.675 -0.216 RESID 19 (Q): -0.033 0.328 ----- 0.076 0.808 0.438 RESID 20 (Y): -2.154 -0.161 ----- -0.216 0.128 0.337 RESID 21 (D): 1.387 -0.009 ----- -0.022 2.221 -0.158 RESID 22 (E): 3.034 -0.141 ----- 0.021 0.750 0.265 RESID 23 (T): -2.151 -0.048 ----- 1.301 -0.757 0.115 RESID 24 (S): 0.738 -0.222 ----- 0.743 -1.037 -0.790 RESID 25 (G): 0.610 ----- ----- 0.500 ----- 0.147 RESID 26 (Y): -1.665 0.680 ----- -2.854 0.246 0.742 RESID 27 (Y): -0.238 0.374 ----- 0.555 0.914 -0.138 RESID 28 (Y): -1.775 0.841 ----- 1.877 1.284 0.246 RESID 29 (D): -0.914 0.303 ----- -1.255 1.711 -0.211 RESID 30 (P): ----- 0.146 ----- -0.179 0.962 ----- RESID 31 (Q): -1.783 0.089 ----- 0.582 1.166 -0.276 RESID 32 (T): -2.551 -0.231 ----- -0.532 -0.261 -1.014 RESID 33 (G): 0.523 ----- ----- 0.040 ----- 0.160 RESID 34 (L): -0.040 -0.011 ----- -0.524 1.563 0.243 RESID 35 (Y): 1.004 0.433 ----- -0.279 -1.444 -0.037 RESID 36 (Y): 0.624 0.333 ----- 0.190 -0.047 0.187 RESID 37 (D): 6.458 0.186 ----- -0.730 -1.538 1.064 RESID 38 (P): ----- -0.333 ----- -0.871 -0.010 ----- RESID 39 (N): -1.145 0.007 ----- 1.625 -0.943 -0.697 RESID 40 (S): -4.362 -0.163 ----- 1.746 1.030 -0.607 RESID 41 (Q): -7.547 -0.144 ----- 1.577 -2.856 -0.440 RESID 42 (Y): -3.098 0.631 ----- -0.141 3.854 0.163 RESID 43 (Y): -4.035 1.089 ----- -2.344 2.641 0.951 RESID 44 (Y): -1.894 0.601 ----- 0.307 2.307 0.107 RESID 45 (N): -1.778 0.390 ----- 0.406 1.475 -0.228 RESID 46 (A): -1.704 0.311 ----- -1.015 0.750 1.072 RESID 47 (Q): -1.504 0.260 ----- 0.336 -0.452 -0.191 RESID 48 (S): 1.343 -0.153 ----- -0.420 -0.484 0.033 RESID 49 (Q): 1.188 0.178 ----- -0.154 -1.070 0.300 RESID 50 (Q): 0.061 0.403 ----- -0.317 3.337 0.030 RESID 51 (Y): 2.045 0.101 ----- 0.890 -0.874 0.352 RESID 52 (L): 0.084 0.038 ----- 1.233 1.616 0.538 RESID 53 (Y): 3.538 0.341 ----- -0.313 0.359 0.455 RESID 54 (W): -1.502 -0.386 ----- 0.275 -0.453 -0.084 RESID 55 (D): 0.774 -0.021 ----- -0.736 0.361 0.480 RESID 56 (G): -0.084 ----- ----- 0.786 ----- -0.032 RESID 57 (E): 0.182 0.202 ----- -0.188 0.781 0.440 RESID 58 (R): -0.855 -0.160 ----- 0.395 1.368 0.087 RESID 59 (R): -0.117 -0.099 ----- -0.005 -0.420 0.308 RESID 60 (T): -1.689 -0.002 ----- 0.720 -1.528 -0.221 RESID 61 (Y): -0.065 -0.144 ----- 1.095 0.739 -0.662 RESID 62 (V): 4.894 -0.015 ----- 0.890 0.804 0.595 RESID 63 (P): ----- 0.046 ----- 1.137 1.086 ----- RESID 64 (A): -2.633 -0.019 ----- 0.912 1.392 0.327 RESID 65 (L): -2.128 0.001 ----- 1.349 0.956 1.000 RESID 66 (E): -4.201 0.611 ----- -1.962 3.813 -0.531 RESID 67 (Q): 0.767 0.319 ----- -1.418 1.280 0.310 RESID 68 (S): -3.952 -0.015 ----- -0.031 0.043 0.042 RESID 69 (A): -1.143 0.396 ----- 0.318 0.364 0.094 RESID 70 (D): -2.806 -0.085 ----- 0.113 0.100 -0.111 RESID 71 (G): -2.692 ----- ----- 0.074 ----- -0.473 RESID 72 (H): 0.715 0.648 ----- -1.361 0.926 -0.127 RESID 73 (K): 1.235 -0.076 ----- 1.612 -1.520 0.666 RESID 74 (E): -2.626 0.298 ----- -0.283 2.004 -0.255 RESID 75 (T): -0.754 0.548 ----- -2.659 1.306 -0.521 RESID 76 (G): 2.995 ----- ----- 0.228 ----- 0.302 RESID 77 (A): -0.078 -0.238 ----- 1.599 -0.575 0.206 RESID 78 (P): ----- 0.339 ----- -0.227 ----- ----- RESID 79 (S): 4.188 0.341 ----- -0.764 0.771 0.548 RESID 80 (K): 3.369 -0.093 ----- 0.543 -0.005 0.574 RESID 81 (E): 1.300 -0.076 ----- 1.736 0.755 0.401 RESID 82 (G): 1.521 ----- ----- 0.237 ----- 0.473 RESID 83 (K): 1.261 -0.038 ----- 0.682 1.107 -0.055 RESID 84 (E): 1.953 0.334 ----- -1.824 1.748 -0.019 RESID 85 (K): 8.148 -0.030 ----- 0.454 0.095 0.702 RESID 86 (K): 4.222 -0.296 ----- 0.460 0.863 0.536 RESID 87 (E): 3.167 0.495 ----- -1.162 4.037 -0.600 RESID 89 (H): ----- 0.137 ----- -0.145 -0.011 ----- RESID 90 (K): 3.786 0.287 ----- -0.696 1.793 0.621 RESID 91 (T): 7.913 0.140 ----- -0.672 0.608 0.228 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 79 Average Difference: -0.102 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 80 Average Difference: -0.152 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 86 Average Difference: -0.108 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 79 Average Difference: -0.610 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 79 Average Difference: -0.097 +/- 0.434 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 120.437 2.852 RESID 5 (E): HA 4.534 4.534 4.379 0.155 RESID 5 (E): CA 63.240 63.240 56.814 6.426 RESID 5 (E): CB 32.225 32.225 29.938 2.287 RESID 5 (E): H 8.538 8.538 8.445 0.093 RESID 6 (S): N 115.506 115.506 116.651 -1.145 RESID 6 (S): HA 4.552 4.552 4.146 0.406 RESID 6 (S): CA 58.231 58.231 58.528 -0.297 RESID 6 (S): CB 64.028 64.028 62.180 1.848 RESID 6 (S): H 8.435 8.435 8.566 -0.131 RESID 7 (Y): N 121.104 121.104 123.129 -2.025 RESID 7 (Y): HA 4.742 4.742 4.543 0.199 RESID 7 (Y): CA 57.611 57.611 58.895 -1.284 RESID 7 (Y): CB 39.176 39.176 39.845 -0.669 RESID 7 (Y): H 8.137 8.137 7.952 0.185 RESID 8 (S): N 116.875 116.875 115.271 1.604 RESID 8 (S): HA 4.539 4.539 4.775 -0.236 RESID 8 (S): CA 58.327 58.327 57.739 0.588 RESID 8 (S): CB 63.958 63.958 64.115 -0.157 RESID 8 (S): H 8.364 8.364 8.352 0.012 RESID 9 (Q): N 120.999 120.999 120.401 0.598 RESID 9 (Q): HA 4.443 4.443 4.518 -0.075 RESID 9 (Q): CA 56.678 56.678 56.698 -0.020 RESID 9 (Q): CB 30.372 30.372 29.710 0.662 RESID 9 (Q): H 8.414 8.414 8.324 0.090 RESID 10 (Y): N 121.815 121.815 120.937 0.878 RESID 10 (Y): HA 4.974 4.974 4.857 0.117 RESID 10 (Y): CA 56.383 56.383 56.233 0.150 RESID 10 (Y): CB 40.009 40.009 38.832 1.177 RESID 10 (Y): H 8.549 8.549 8.699 -0.150 RESID 11 (P): HA 4.616 4.616 4.600 0.016 RESID 11 (P): CA 61.999 61.999 62.781 -0.782 RESID 11 (P): CB 32.203 32.203 32.513 -0.310 RESID 12 (V): N 120.450 120.450 119.092 1.358 RESID 12 (V): HA 3.800 3.800 4.125 -0.325 RESID 12 (V): CA 60.457 60.457 59.758 0.699 RESID 12 (V): CB 32.251 32.251 31.236 1.015 RESID 12 (V): H 8.074 8.074 8.310 -0.236 RESID 13 (P): HA 4.018 4.018 4.454 -0.436 RESID 13 (P): CA 63.180 63.180 62.490 0.690 RESID 13 (P): CB 32.632 32.632 32.897 -0.265 RESID 14 (D): N 120.579 120.579 119.953 0.626 RESID 14 (D): HA 4.711 4.711 4.568 0.143 RESID 14 (D): CA 52.074 52.074 52.509 -0.435 RESID 14 (D): CB 41.050 41.050 44.073 -3.023 RESID 14 (D): H 8.148 8.148 8.304 -0.156 RESID 15 (V): N 120.884 120.884 125.610 -4.726 RESID 15 (V): HA 2.170 2.170 2.133 0.037 RESID 15 (V): CA 62.769 62.769 63.540 -0.771 RESID 15 (V): CB 30.897 30.897 31.566 -0.669 RESID 15 (V): H 8.161 8.161 8.409 -0.248 RESID 16 (S): N 116.885 116.885 114.011 2.874 RESID 16 (S): HA 4.294 4.294 4.090 0.204 RESID 16 (S): CA 61.011 61.011 60.716 0.295 RESID 16 (S): CB 63.004 63.004 62.921 0.083 RESID 16 (S): H 8.139 8.139 8.561 -0.422 RESID 17 (T): N 110.397 110.397 109.358 1.039 RESID 17 (T): HA 4.558 4.558 4.423 0.135 RESID 17 (T): CA 61.987 61.987 60.986 1.001 RESID 17 (T): CB 70.459 70.459 69.841 0.618 RESID 17 (T): H 7.549 7.549 7.434 0.115 RESID 18 (Y): N 120.956 120.956 122.349 -1.393 RESID 18 (Y): HA 5.168 5.168 4.551 0.617 RESID 18 (Y): CA 54.823 54.823 57.386 -2.563 RESID 18 (Y): CB 37.740 37.740 39.083 -1.343 RESID 18 (Y): H 7.365 7.365 7.294 0.071 RESID 19 (Q): N 119.670 119.670 120.111 -0.441 RESID 19 (Q): HA 5.052 5.052 4.772 0.280 RESID 19 (Q): CA 54.386 54.386 54.514 -0.128 RESID 19 (Q): CB 31.447 31.447 30.886 0.561 RESID 19 (Q): H 9.372 9.372 8.878 0.494 RESID 20 (Y): N 126.395 126.395 128.356 -1.961 RESID 20 (Y): HA 4.102 4.102 4.621 -0.519 RESID 20 (Y): CA 59.374 59.374 59.508 -0.134 RESID 20 (Y): CB 39.026 39.026 39.380 -0.354 RESID 20 (Y): H 9.433 9.433 9.143 0.290 RESID 21 (D): N 128.962 128.962 125.040 3.922 RESID 21 (D): HA 4.880 4.880 4.797 0.083 RESID 21 (D): CA 52.333 52.333 53.246 -0.913 RESID 21 (D): CB 42.332 42.332 42.547 -0.215 RESID 21 (D): H 8.128 8.128 7.666 0.462 RESID 22 (E): N 124.636 124.636 124.401 0.235 RESID 22 (E): HA 3.798 3.798 3.719 0.079 RESID 22 (E): CA 58.633 58.633 58.432 0.201 RESID 22 (E): CB 29.712 29.712 29.104 0.608 RESID 22 (E): H 8.768 8.768 8.569 0.199 RESID 23 (T): N 112.402 112.402 112.450 -0.048 RESID 23 (T): HA 4.045 4.045 4.122 -0.077 RESID 23 (T): CA 65.526 65.526 63.682 1.844 RESID 23 (T): CB 68.434 68.434 68.952 -0.518 RESID 23 (T): H 8.031 8.031 8.101 -0.070 RESID 24 (S): N 113.712 113.712 114.093 -0.381 RESID 24 (S): HA 4.327 4.327 4.562 -0.235 RESID 24 (S): CA 59.046 59.046 58.359 0.687 RESID 24 (S): CB 65.024 65.024 65.756 -0.732 RESID 24 (S): H 7.503 7.503 7.455 0.048 RESID 25 (G): N 111.227 111.227 110.009 1.218 RESID 25 (G): CA 45.627 45.627 45.901 -0.274 RESID 25 (G): H 8.304 8.304 8.237 0.067 RESID 26 (Y): N 117.907 117.907 118.159 -0.252 RESID 26 (Y): HA 5.387 5.387 4.676 0.711 RESID 26 (Y): CA 55.006 55.006 57.345 -2.339 RESID 26 (Y): CB 40.743 40.743 40.377 0.367 RESID 26 (Y): H 7.951 7.951 7.381 0.570 RESID 27 (Y): N 116.474 116.474 116.895 -0.421 RESID 27 (Y): HA 5.358 5.358 4.911 0.447 RESID 27 (Y): CA 58.243 58.243 57.480 0.763 RESID 27 (Y): CB 41.412 41.412 40.361 1.051 RESID 27 (Y): H 9.253 9.253 9.034 0.219 RESID 28 (Y): N 122.756 122.756 123.872 -1.116 RESID 28 (Y): HA 4.778 4.778 4.310 0.468 RESID 28 (Y): CA 56.983 56.983 55.589 1.394 RESID 28 (Y): CB 41.995 41.995 41.636 0.359 RESID 28 (Y): H 9.686 9.686 9.299 0.387 RESID 29 (D): N 125.994 125.994 125.721 0.273 RESID 29 (D): HA 4.752 4.752 4.474 0.278 RESID 29 (D): CA 49.202 49.202 50.499 -1.297 RESID 29 (D): CB 42.165 42.165 40.693 1.472 RESID 29 (D): H 7.954 7.954 8.008 -0.054 RESID 30 (P): HA 4.070 4.070 4.026 0.044 RESID 30 (P): CA 63.608 63.608 63.847 -0.239 RESID 30 (P): CB 32.592 32.592 31.610 0.982 RESID 31 (Q): N 115.244 115.244 117.309 -2.065 RESID 31 (Q): HA 4.232 4.232 4.240 -0.008 RESID 31 (Q): CA 58.517 58.517 57.950 0.567 RESID 31 (Q): CB 29.305 29.305 28.252 1.053 RESID 31 (Q): H 7.989 7.989 8.331 -0.342 RESID 32 (T): N 104.641 104.641 106.168 -1.527 RESID 32 (T): HA 4.332 4.332 4.485 -0.153 RESID 32 (T): CA 61.768 61.768 62.168 -0.400 RESID 32 (T): CB 71.212 71.212 70.941 0.271 RESID 32 (T): H 6.765 6.765 7.899 -1.134 RESID 33 (G): N 111.318 111.318 110.868 0.450 RESID 33 (G): CA 45.527 45.527 45.685 -0.158 RESID 33 (G): H 8.439 8.439 8.101 0.338 RESID 34 (L): N 118.537 118.537 118.264 0.273 RESID 34 (L): HA 4.601 4.601 4.840 -0.239 RESID 34 (L): CA 54.021 54.021 54.226 -0.205 RESID 34 (L): CB 44.529 44.529 43.387 1.142 RESID 34 (L): H 7.422 7.422 6.966 0.456 RESID 35 (Y): N 116.166 116.166 115.428 0.738 RESID 35 (Y): HA 5.522 5.522 5.263 0.259 RESID 35 (Y): CA 57.246 57.246 57.044 0.202 RESID 35 (Y): CB 40.876 40.876 42.363 -1.487 RESID 35 (Y): H 8.692 8.692 8.545 0.147 RESID 36 (Y): N 121.442 121.442 121.212 0.230 RESID 36 (Y): HA 4.956 4.956 4.549 0.407 RESID 36 (Y): CA 56.977 56.977 56.380 0.597 RESID 36 (Y): CB 42.714 42.714 41.894 0.820 RESID 36 (Y): H 9.745 9.745 9.281 0.464 RESID 37 (D): N 127.129 127.129 123.482 3.647 RESID 37 (D): HA 5.241 5.241 4.650 0.591 RESID 37 (D): CA 49.282 49.282 49.503 -0.221 RESID 37 (D): CB 42.859 42.859 44.160 -1.301 RESID 37 (D): H 8.029 8.029 7.356 0.673 RESID 38 (P): HA 4.079 4.079 4.487 -0.408 RESID 38 (P): CA 63.729 63.729 63.987 -0.258 RESID 38 (P): CB 32.488 32.488 32.718 -0.230 RESID 39 (N): N 115.838 115.838 116.100 -0.262 RESID 39 (N): HA 4.678 4.678 4.645 0.033 RESID 39 (N): CA 55.719 55.719 55.172 0.547 RESID 39 (N): CB 38.987 38.987 39.530 -0.543 RESID 39 (N): H 8.232 8.232 8.953 -0.721 RESID 40 (S): N 112.476 112.476 115.430 -2.954 RESID 40 (S): HA 4.346 4.346 4.526 -0.180 RESID 40 (S): CA 58.832 58.832 57.250 1.582 RESID 40 (S): CB 64.576 64.576 63.480 1.096 RESID 40 (S): H 7.371 7.371 8.368 -0.997 RESID 41 (Q): N 114.329 114.329 122.629 -8.300 RESID 41 (Q): HA 3.780 3.780 3.972 -0.192 RESID 41 (Q): CA 58.162 58.162 56.445 1.717 RESID 41 (Q): CB 25.977 25.977 28.259 -2.282 RESID 41 (Q): H 8.203 8.203 8.395 -0.192 RESID 42 (Y): N 115.202 115.202 119.086 -3.884 RESID 42 (Y): HA 5.521 5.521 4.895 0.626 RESID 42 (Y): CA 56.636 56.636 56.428 0.208 RESID 42 (Y): CB 40.381 40.381 37.290 3.091 RESID 42 (Y): H 7.621 7.621 6.877 0.744 RESID 43 (Y): N 118.608 118.608 125.388 -6.780 RESID 43 (Y): HA 5.695 5.695 4.688 1.007 RESID 43 (Y): CA 57.321 57.321 59.340 -2.019 RESID 43 (Y): CB 41.858 41.858 37.895 3.963 RESID 43 (Y): H 9.724 9.724 8.713 1.011 RESID 44 (Y): N 121.727 121.727 127.643 -5.916 RESID 44 (Y): HA 5.182 5.182 4.834 0.348 RESID 44 (Y): CA 56.548 56.548 57.949 -1.401 RESID 44 (Y): CB 42.263 42.263 40.050 2.213 RESID 44 (Y): H 9.594 9.594 9.440 0.154 RESID 45 (N): N 125.423 125.423 125.430 -0.007 RESID 45 (N): HA 5.005 5.005 4.912 0.093 RESID 45 (N): CA 50.920 50.920 50.549 0.371 RESID 45 (N): CB 39.271 39.271 39.155 0.116 RESID 45 (N): H 8.244 8.244 8.604 -0.360 RESID 46 (A): N 126.039 126.039 127.237 -1.198 RESID 46 (A): HA 3.777 3.777 3.431 0.346 RESID 46 (A): CA 53.773 53.773 54.921 -1.148 RESID 46 (A): CB 19.155 19.155 18.431 0.724 RESID 46 (A): H 8.974 8.974 8.643 0.331 RESID 47 (Q): N 116.850 116.850 118.469 -1.619 RESID 47 (Q): HA 4.294 4.294 4.079 0.215 RESID 47 (Q): CA 58.628 58.628 58.340 0.288 RESID 47 (Q): CB 28.523 28.523 28.954 -0.431 RESID 47 (Q): H 8.349 8.349 8.696 -0.347 RESID 48 (S): N 111.872 111.872 111.333 0.539 RESID 48 (S): HA 4.474 4.474 4.687 -0.213 RESID 48 (S): CA 57.580 57.580 58.059 -0.479 RESID 48 (S): CB 64.262 64.262 64.735 -0.473 RESID 48 (S): H 7.544 7.544 7.588 -0.044 RESID 49 (Q): N 118.063 118.063 116.104 1.959 RESID 49 (Q): HA 3.721 3.721 3.591 0.130 RESID 49 (Q): CA 57.175 57.175 57.208 -0.033 RESID 49 (Q): CB 25.933 25.933 26.174 -0.241 RESID 49 (Q): H 7.969 7.969 7.659 0.310 RESID 50 (Q): N 116.254 116.254 117.513 -1.259 RESID 50 (Q): HA 4.819 4.819 4.601 0.218 RESID 50 (Q): CA 54.501 54.501 54.313 0.188 RESID 50 (Q): CB 33.410 33.410 31.911 1.499 RESID 50 (Q): H 7.180 7.180 7.560 -0.380 RESID 51 (Y): N 121.463 121.463 120.842 0.621 RESID 51 (Y): HA 5.680 5.680 5.377 0.303 RESID 51 (Y): CA 58.170 58.170 57.006 1.164 RESID 51 (Y): CB 40.066 40.066 40.147 -0.081 RESID 51 (Y): H 8.931 8.931 8.737 0.194 RESID 52 (L): N 122.429 122.429 122.872 -0.443 RESID 52 (L): HA 5.548 5.548 5.537 0.011 RESID 52 (L): CA 54.433 54.433 53.219 1.214 RESID 52 (L): CB 48.049 48.049 46.565 1.484 RESID 52 (L): H 9.726 9.726 9.227 0.499 RESID 53 (Y): N 117.639 117.639 114.093 3.546 RESID 53 (Y): HA 5.877 5.877 5.511 0.366 RESID 53 (Y): CA 55.717 55.717 55.613 0.104 RESID 53 (Y): CB 42.127 42.127 41.542 0.585 RESID 53 (Y): H 9.533 9.533 9.028 0.505 RESID 54 (W): N 122.206 122.206 124.129 -1.923 RESID 54 (W): HA 4.506 4.506 3.836 0.670 RESID 54 (W): CA 56.813 56.813 57.297 -0.485 RESID 54 (W): CB 30.348 30.348 30.118 0.230 RESID 54 (W): H 9.253 9.253 9.277 -0.024 RESID 55 (D): N 128.978 128.978 126.135 2.843 RESID 55 (D): HA 4.695 4.695 4.583 0.112 RESID 55 (D): CA 51.883 51.883 52.644 -0.761 RESID 55 (D): CB 42.843 42.843 42.153 0.690 RESID 55 (D): H 8.031 8.031 7.550 0.481 RESID 56 (G): N 111.521 111.521 111.351 0.170 RESID 56 (G): CA 46.775 46.775 45.973 0.802 RESID 56 (G): H 8.548 8.548 8.246 0.302 RESID 57 (E): N 120.202 120.202 119.455 0.747 RESID 57 (E): HA 4.293 4.293 4.044 0.249 RESID 57 (E): CA 58.318 58.318 58.492 -0.174 RESID 57 (E): CB 29.883 29.883 29.387 0.496 RESID 57 (E): H 8.188 8.188 7.644 0.544 RESID 58 (R): N 116.912 116.912 116.417 0.495 RESID 58 (R): HA 4.131 4.131 4.254 -0.123 RESID 58 (R): CA 56.442 56.442 56.097 0.345 RESID 58 (R): CB 31.887 31.887 30.876 1.011 RESID 58 (R): H 7.636 7.636 7.481 0.155 RESID 59 (R): N 116.563 116.563 115.766 0.797 RESID 59 (R): HA 3.237 3.237 3.584 -0.347 RESID 59 (R): CA 56.732 56.732 56.668 0.064 RESID 59 (R): CB 26.634 26.634 27.500 -0.866 RESID 59 (R): H 7.878 7.878 7.850 0.028 RESID 60 (T): N 109.170 109.170 111.458 -2.288 RESID 60 (T): HA 4.516 4.516 4.453 0.063 RESID 60 (T): CA 60.050 60.050 60.055 -0.005 RESID 60 (T): CB 69.758 69.758 71.459 -1.701 RESID 60 (T): H 6.591 6.591 7.124 -0.533 RESID 61 (Y): N 120.491 120.491 120.877 -0.386 RESID 61 (Y): HA 5.075 5.075 5.209 -0.134 RESID 61 (Y): CA 57.393 57.393 56.575 0.818 RESID 61 (Y): CB 40.381 40.381 40.199 0.182 RESID 61 (Y): H 7.474 7.474 8.088 -0.614 RESID 62 (V): N 123.115 123.115 118.648 4.467 RESID 62 (V): HA 4.644 4.644 4.642 0.002 RESID 62 (V): CA 58.610 58.610 57.893 0.717 RESID 62 (V): CB 34.418 34.418 34.445 -0.027 RESID 62 (V): H 9.176 9.176 8.497 0.679 RESID 63 (P): HA 4.764 4.764 4.796 -0.032 RESID 63 (P): CA 63.641 63.641 62.270 1.371 RESID 63 (P): CB 32.558 32.558 31.318 1.240 RESID 64 (A): N 126.032 126.032 127.266 -1.234 RESID 64 (A): HA 4.645 4.645 4.339 0.306 RESID 64 (A): CA 52.126 52.126 52.985 -0.859 RESID 64 (A): CB 19.752 19.752 18.936 0.816 RESID 64 (A): H 8.708 8.708 8.382 0.326 RESID 65 (L): N 120.884 120.884 119.605 1.279 RESID 65 (L): HA 4.491 4.491 4.009 0.482 RESID 65 (L): CA 55.656 55.656 57.047 -1.391 RESID 65 (L): CB 42.638 42.638 41.793 0.845 RESID 65 (L): H 8.469 8.469 7.751 0.718 RESID 66 (E): N 115.912 115.912 117.715 -1.803 RESID 66 (E): HA 4.546 4.546 4.083 0.463 RESID 66 (E): CA 55.780 55.780 57.493 -1.713 RESID 66 (E): CB 33.027 33.027 29.800 3.227 RESID 66 (E): H 8.328 8.328 8.423 -0.095 RESID 67 (Q): N 120.380 120.380 115.743 4.637 RESID 67 (Q): HA 4.482 4.482 4.088 0.394 RESID 67 (Q): CA 55.771 55.771 56.689 -0.918 RESID 67 (Q): CB 29.740 29.740 27.469 2.271 RESID 67 (Q): H 8.478 8.478 8.412 0.066 RESID 68 (S): N 116.287 116.287 111.501 4.786 RESID 68 (S): HA 4.575 4.575 4.476 0.099 RESID 68 (S): CA 58.309 58.309 58.318 -0.009 RESID 68 (S): CB 64.119 64.119 63.416 0.703 RESID 68 (S): H 8.370 8.370 8.093 0.277 RESID 69 (A): N 125.968 125.968 124.780 1.188 RESID 69 (A): HA 4.443 4.443 4.709 -0.266 RESID 69 (A): CA 52.982 52.982 51.274 1.708 RESID 69 (A): CB 19.365 19.365 21.034 -1.669 RESID 69 (A): H 8.533 8.533 7.764 0.769 RESID 70 (D): N 118.262 118.262 121.275 -3.013 RESID 70 (D): HA 4.682 4.682 4.548 0.134 RESID 70 (D): CA 54.469 54.469 55.360 -0.891 RESID 70 (D): CB 41.379 41.379 41.435 -0.056 RESID 70 (D): H 8.300 8.300 8.768 -0.468 RESID 71 (G): N 108.495 108.495 106.661 1.834 RESID 71 (G): CA 45.822 45.822 44.213 1.609 RESID 71 (G): H 8.291 8.291 7.694 0.597 RESID 72 (H): N 118.240 118.240 119.733 -1.493 RESID 72 (H): HA 4.767 4.767 4.476 0.291 RESID 72 (H): CA 55.846 55.846 57.969 -2.123 RESID 72 (H): CB 29.363 29.363 30.068 -0.705 RESID 72 (H): H 8.354 8.354 8.557 -0.203 RESID 73 (K): N 121.591 121.591 117.048 4.543 RESID 73 (K): HA 4.443 4.443 4.054 0.389 RESID 73 (K): CA 56.601 56.601 57.471 -0.870 RESID 73 (K): CB 33.133 33.133 32.185 0.948 RESID 73 (K): H 8.457 8.457 8.285 0.172 RESID 74 (E): N 122.169 122.169 116.824 5.345 RESID 74 (E): HA 4.494 4.494 4.635 -0.141 RESID 74 (E): CA 56.565 56.565 54.773 1.792 RESID 74 (E): CB 30.327 30.327 33.261 -2.934 RESID 74 (E): H 8.669 8.669 8.425 0.244 RESID 75 (T): N 114.560 114.560 114.467 0.093 RESID 75 (T): HA 4.463 4.463 4.084 0.379 RESID 75 (T): CA 61.998 61.998 64.503 -2.505 RESID 75 (T): CB 69.901 69.901 69.076 0.825 RESID 75 (T): H 8.313 8.313 8.745 -0.432 RESID 76 (G): N 110.986 110.986 108.346 2.640 RESID 76 (G): CA 45.394 45.394 44.888 0.506 RESID 76 (G): H 8.493 8.493 7.864 0.629 RESID 77 (A): N 123.316 123.316 123.054 0.262 RESID 77 (A): HA 4.634 4.634 4.196 0.438 RESID 77 (A): CA 50.611 50.611 52.146 -1.535 RESID 77 (A): CB 18.471 18.471 17.931 0.540 RESID 77 (A): H 8.025 8.025 7.990 0.035 RESID 78 (P): HA 4.728 4.728 4.393 0.335 RESID 78 (P): CA 62.969 62.969 63.060 -0.091 RESID 79 (S): N 116.876 116.876 117.762 -0.886 RESID 79 (S): HA 4.543 4.543 4.250 0.293 RESID 79 (S): CA 58.548 58.548 59.700 -1.152 RESID 79 (S): CB 63.972 63.972 62.531 1.441 RESID 79 (S): H 8.627 8.627 8.670 -0.043 RESID 80 (K): N 122.282 122.282 119.885 2.397 RESID 80 (K): HA 4.397 4.397 4.383 0.014 RESID 80 (K): CA 56.628 56.628 56.608 0.020 RESID 80 (K): CB 33.268 33.268 33.880 -0.612 RESID 80 (K): H 8.359 8.359 8.390 -0.031 RESID 81 (E): N 121.390 121.390 119.489 1.901 RESID 81 (E): HA 4.387 4.387 4.166 0.221 RESID 81 (E): CA 56.773 56.773 57.906 -1.133 RESID 81 (E): CB 30.374 30.374 29.227 1.147 RESID 81 (E): H 8.521 8.521 8.458 0.063 RESID 82 (G): N 109.657 109.657 108.316 1.341 RESID 82 (G): CA 45.733 45.733 45.538 0.195 RESID 82 (G): H 8.491 8.491 8.424 0.067 RESID 83 (K): N 120.424 120.424 120.111 0.313 RESID 83 (K): HA 4.395 4.395 4.327 0.068 RESID 83 (K): CA 56.900 56.900 56.385 0.515 RESID 83 (K): CB 33.222 33.222 32.019 1.203 RESID 83 (K): H 8.237 8.237 8.485 -0.248 RESID 84 (E): N 120.758 120.758 118.693 2.065 RESID 84 (E): HA 4.378 4.378 3.966 0.412 RESID 84 (E): CA 56.735 56.735 59.447 -2.712 RESID 84 (E): CB 30.602 30.602 29.196 1.406 RESID 84 (E): H 8.571 8.571 8.619 -0.048 RESID 85 (K): N 122.155 122.155 117.725 4.430 RESID 85 (K): HA 4.411 4.411 4.419 -0.008 RESID 85 (K): CA 56.321 56.321 55.378 0.943 RESID 85 (K): CB 33.193 33.193 31.676 1.517 RESID 85 (K): H 8.558 8.558 8.008 0.550 RESID 86 (K): N 122.185 122.185 118.724 3.461 RESID 86 (K): HA 4.372 4.372 3.862 0.510 RESID 86 (K): CA 56.669 56.669 57.470 -0.801 RESID 86 (K): CB 33.268 33.268 31.141 2.127 RESID 86 (K): H 8.397 8.397 7.773 0.624 RESID 87 (E): N 124.443 124.443 118.407 6.036 RESID 87 (E): HA 4.524 4.524 4.040 0.484 RESID 87 (E): CA 58.257 58.257 57.012 1.245 RESID 87 (E): CB 33.559 33.559 28.185 5.374 RESID 87 (E): H 8.175 8.175 8.359 -0.184 RESID 89 (H): HA 4.787 4.787 4.911 -0.124 RESID 89 (H): CA 55.754 55.754 54.858 0.896 RESID 89 (H): CB 30.327 30.327 30.958 -0.631 RESID 90 (K): N 122.178 122.178 119.832 2.346 RESID 90 (K): HA 4.397 4.397 4.484 -0.087 RESID 90 (K): CA 56.597 56.597 56.013 0.584 RESID 90 (K): CB 33.222 33.222 33.185 0.037 RESID 90 (K): H 8.335 8.335 8.508 -0.173 RESID 91 (T): N 121.268 121.268 114.287 6.981 RESID 91 (T): HA 4.453 4.453 4.340 0.113 RESID 91 (T): CA 61.956 61.956 61.629 0.327 RESID 91 (T): CB 69.916 69.916 69.896 0.020 RESID 91 (T): H 8.047 8.047 8.027 0.020 N HA C CA CB H RESID 6 (S): -1.145 0.406 ----- -0.297 1.848 -0.131 RESID 7 (Y): -2.025 0.199 ----- -1.284 -0.669 0.185 RESID 8 (S): 1.604 -0.236 ----- 0.588 -0.157 0.012 RESID 9 (Q): 0.598 -0.075 ----- -0.020 0.662 0.090 RESID 10 (Y): 0.878 0.117 ----- 0.150 1.177 -0.150 RESID 11 (P): ----- 0.016 ----- -0.782 -0.310 ----- RESID 12 (V): 1.358 -0.325 ----- 0.699 1.015 -0.236 RESID 13 (P): ----- -0.436 ----- 0.690 -0.265 ----- RESID 14 (D): 0.626 0.143 ----- -0.435 -3.023 -0.156 RESID 15 (V): -4.726 0.037 ----- -0.771 -0.669 -0.248 RESID 16 (S): 2.874 0.204 ----- 0.295 0.083 -0.422 RESID 17 (T): 1.039 0.135 ----- 1.001 0.618 0.115 RESID 18 (Y): -1.393 0.617 ----- -2.563 -1.343 0.071 RESID 19 (Q): -0.441 0.280 ----- -0.128 0.561 0.494 RESID 20 (Y): -1.961 -0.519 ----- -0.134 -0.354 0.290 RESID 21 (D): 3.922 0.083 ----- -0.913 -0.215 0.462 RESID 22 (E): 0.235 0.079 ----- 0.201 0.608 0.199 RESID 23 (T): -0.048 -0.077 ----- 1.844 -0.518 -0.070 RESID 24 (S): -0.381 -0.235 ----- 0.687 -0.732 0.048 RESID 25 (G): 1.218 ----- ----- -0.274 ----- 0.067 RESID 26 (Y): -0.252 0.711 ----- -2.339 0.367 0.570 RESID 27 (Y): -0.421 0.447 ----- 0.763 1.051 0.219 RESID 28 (Y): -1.116 0.468 ----- 1.394 0.359 0.387 RESID 29 (D): 0.273 0.278 ----- -1.297 1.472 -0.054 RESID 30 (P): ----- 0.044 ----- -0.239 0.982 ----- RESID 31 (Q): -2.065 -0.008 ----- 0.567 1.053 -0.342 RESID 32 (T): -1.527 -0.153 ----- -0.400 0.271 -1.134 RESID 33 (G): 0.450 ----- ----- -0.158 ----- 0.338 RESID 34 (L): 0.273 -0.239 ----- -0.205 1.142 0.456 RESID 35 (Y): 0.738 0.259 ----- 0.202 -1.487 0.147 RESID 36 (Y): 0.230 0.407 ----- 0.597 0.820 0.464 RESID 37 (D): 3.647 0.591 ----- -0.221 -1.301 0.673 RESID 38 (P): ----- -0.408 ----- -0.258 -0.230 ----- RESID 39 (N): -0.262 0.033 ----- 0.547 -0.543 -0.721 RESID 40 (S): -2.954 -0.180 ----- 1.582 1.096 -0.997 RESID 41 (Q): -8.300 -0.192 ----- 1.717 -2.282 -0.192 RESID 42 (Y): -3.884 0.626 ----- 0.208 3.091 0.744 RESID 43 (Y): -6.780 1.007 ----- -2.019 3.963 1.011 RESID 44 (Y): -5.916 0.348 ----- -1.401 2.213 0.154 RESID 45 (N): -0.007 0.093 ----- 0.371 0.116 -0.360 RESID 46 (A): -1.198 0.346 ----- -1.148 0.724 0.331 RESID 47 (Q): -1.619 0.215 ----- 0.288 -0.431 -0.347 RESID 48 (S): 0.539 -0.213 ----- -0.479 -0.473 -0.044 RESID 49 (Q): 1.959 0.130 ----- -0.033 -0.241 0.310 RESID 50 (Q): -1.259 0.218 ----- 0.188 1.499 -0.380 RESID 51 (Y): 0.621 0.303 ----- 1.164 -0.081 0.194 RESID 52 (L): -0.443 0.011 ----- 1.214 1.484 0.499 RESID 53 (Y): 3.546 0.366 ----- 0.104 0.585 0.505 RESID 54 (W): -1.923 0.670 ----- -0.485 0.230 -0.024 RESID 55 (D): 2.843 0.112 ----- -0.761 0.690 0.481 RESID 56 (G): 0.170 ----- ----- 0.802 ----- 0.302 RESID 57 (E): 0.747 0.249 ----- -0.174 0.496 0.544 RESID 58 (R): 0.495 -0.123 ----- 0.345 1.011 0.155 RESID 59 (R): 0.797 -0.347 ----- 0.064 -0.866 0.028 RESID 60 (T): -2.288 0.063 ----- -0.005 -1.701 -0.533 RESID 61 (Y): -0.386 -0.134 ----- 0.818 0.182 -0.614 RESID 62 (V): 4.467 0.002 ----- 0.717 -0.027 0.679 RESID 63 (P): ----- -0.032 ----- 1.371 1.240 ----- RESID 64 (A): -1.234 0.306 ----- -0.859 0.816 0.326 RESID 65 (L): 1.279 0.482 ----- -1.391 0.845 0.718 RESID 66 (E): -1.803 0.463 ----- -1.713 3.227 -0.095 RESID 67 (Q): 4.637 0.394 ----- -0.918 2.271 0.066 RESID 68 (S): 4.786 0.099 ----- -0.009 0.703 0.277 RESID 69 (A): 1.188 -0.266 ----- 1.708 -1.669 0.769 RESID 70 (D): -3.013 0.134 ----- -0.891 -0.056 -0.468 RESID 71 (G): 1.834 ----- ----- 1.609 ----- 0.597 RESID 72 (H): -1.493 0.291 ----- -2.123 -0.705 -0.203 RESID 73 (K): 4.543 0.389 ----- -0.870 0.948 0.172 RESID 74 (E): 5.345 -0.141 ----- 1.792 -2.934 0.244 RESID 75 (T): 0.093 0.379 ----- -2.505 0.825 -0.432 RESID 76 (G): 2.640 ----- ----- 0.506 ----- 0.629 RESID 77 (A): 0.262 0.438 ----- -1.535 0.540 0.035 RESID 78 (P): ----- 0.335 ----- -0.091 ----- ----- RESID 79 (S): -0.886 0.293 ----- -1.152 1.441 -0.043 RESID 80 (K): 2.397 0.014 ----- 0.020 -0.612 -0.031 RESID 81 (E): 1.901 0.221 ----- -1.133 1.147 0.063 RESID 82 (G): 1.341 ----- ----- 0.195 ----- 0.067 RESID 83 (K): 0.313 0.068 ----- 0.515 1.203 -0.248 RESID 84 (E): 2.065 0.412 ----- -2.712 1.406 -0.048 RESID 85 (K): 4.430 -0.008 ----- 0.943 1.517 0.550 RESID 86 (K): 3.461 0.510 ----- -0.801 2.127 0.624 RESID 87 (E): 6.036 0.484 ----- 1.245 5.374 -0.184 RESID 89 (H): ----- -0.124 ----- 0.896 -0.631 ----- RESID 90 (K): 2.346 -0.087 ----- 0.584 0.037 -0.173 RESID 91 (T): 6.981 0.113 ----- 0.327 0.020 0.020 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 79 Average Difference: -0.427 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 80 Average Difference: -0.147 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 86 Average Difference: -0.000 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 79 Average Difference: -0.442 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 79 Average Difference: -0.094 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 120.092 3.197 RESID 5 (E): HA 4.534 4.534 4.380 0.154 RESID 5 (E): CA 63.240 63.240 56.919 6.321 RESID 5 (E): CB 32.225 32.225 29.622 2.603 RESID 5 (E): H 8.538 8.538 8.776 -0.238 RESID 6 (S): N 115.506 115.506 112.292 3.214 RESID 6 (S): HA 4.552 4.552 4.146 0.406 RESID 6 (S): CA 58.231 58.231 59.180 -0.949 RESID 6 (S): CB 64.028 64.028 63.135 0.893 RESID 6 (S): H 8.435 8.435 8.440 -0.005 RESID 7 (Y): N 121.104 121.104 119.336 1.768 RESID 7 (Y): HA 4.742 4.742 4.244 0.498 RESID 7 (Y): CA 57.611 57.611 58.716 -1.105 RESID 7 (Y): CB 39.176 39.176 38.016 1.160 RESID 7 (Y): H 8.137 8.137 7.943 0.194 RESID 8 (S): N 116.875 116.875 121.140 -4.265 RESID 8 (S): HA 4.539 4.539 4.471 0.068 RESID 8 (S): CA 58.327 58.327 57.866 0.461 RESID 8 (S): CB 63.958 63.958 64.175 -0.217 RESID 8 (S): H 8.364 8.364 8.237 0.127 RESID 9 (Q): N 120.999 120.999 117.938 3.061 RESID 9 (Q): HA 4.443 4.443 4.929 -0.486 RESID 9 (Q): CA 56.678 56.678 54.258 2.420 RESID 9 (Q): CB 30.372 30.372 32.092 -1.720 RESID 9 (Q): H 8.414 8.414 6.900 1.514 RESID 10 (Y): N 121.815 121.815 118.760 3.055 RESID 10 (Y): HA 4.974 4.974 5.385 -0.411 RESID 10 (Y): CA 56.383 56.383 55.768 0.615 RESID 10 (Y): CB 40.009 40.009 40.605 -0.596 RESID 10 (Y): H 8.549 8.549 8.277 0.272 RESID 11 (P): HA 4.616 4.616 4.508 0.108 RESID 11 (P): CA 61.999 61.999 62.719 -0.720 RESID 11 (P): CB 32.203 32.203 32.691 -0.488 RESID 12 (V): N 120.450 120.450 118.889 1.561 RESID 12 (V): HA 3.800 3.800 4.364 -0.564 RESID 12 (V): CA 60.457 60.457 59.932 0.525 RESID 12 (V): CB 32.251 32.251 32.204 0.047 RESID 12 (V): H 8.074 8.074 8.301 -0.227 RESID 13 (P): HA 4.018 4.018 4.595 -0.577 RESID 13 (P): CA 63.180 63.180 62.365 0.815 RESID 13 (P): CB 32.632 32.632 32.444 0.188 RESID 14 (D): N 120.579 120.579 120.678 -0.099 RESID 14 (D): HA 4.711 4.711 4.555 0.156 RESID 14 (D): CA 52.074 52.074 52.336 -0.262 RESID 14 (D): CB 41.050 41.050 43.986 -2.936 RESID 14 (D): H 8.148 8.148 8.254 -0.106 RESID 15 (V): N 120.884 120.884 124.233 -3.349 RESID 15 (V): HA 2.170 2.170 2.144 0.026 RESID 15 (V): CA 62.769 62.769 63.244 -0.475 RESID 15 (V): CB 30.897 30.897 31.387 -0.490 RESID 15 (V): H 8.161 8.161 8.347 -0.186 RESID 16 (S): N 116.885 116.885 116.212 0.673 RESID 16 (S): HA 4.294 4.294 4.277 0.017 RESID 16 (S): CA 61.011 61.011 60.443 0.568 RESID 16 (S): CB 63.004 63.004 62.482 0.522 RESID 16 (S): H 8.139 8.139 8.691 -0.552 RESID 17 (T): N 110.397 110.397 113.688 -3.291 RESID 17 (T): HA 4.558 4.558 4.421 0.137 RESID 17 (T): CA 61.987 61.987 61.886 0.101 RESID 17 (T): CB 70.459 70.459 69.564 0.895 RESID 17 (T): H 7.549 7.549 7.154 0.395 RESID 18 (Y): N 120.956 120.956 121.288 -0.332 RESID 18 (Y): HA 5.168 5.168 4.493 0.675 RESID 18 (Y): CA 54.823 54.823 57.227 -2.405 RESID 18 (Y): CB 37.740 37.740 38.916 -1.176 RESID 18 (Y): H 7.365 7.365 7.731 -0.366 RESID 19 (Q): N 119.670 119.670 119.743 -0.073 RESID 19 (Q): HA 5.052 5.052 4.644 0.408 RESID 19 (Q): CA 54.386 54.386 55.066 -0.680 RESID 19 (Q): CB 31.447 31.447 30.283 1.164 RESID 19 (Q): H 9.372 9.372 8.567 0.805 RESID 20 (Y): N 126.395 126.395 126.071 0.324 RESID 20 (Y): HA 4.102 4.102 4.628 -0.526 RESID 20 (Y): CA 59.374 59.374 58.342 1.032 RESID 20 (Y): CB 39.026 39.026 39.692 -0.666 RESID 20 (Y): H 9.433 9.433 8.887 0.546 RESID 21 (D): N 128.962 128.962 121.812 7.150 RESID 21 (D): HA 4.880 4.880 4.814 0.066 RESID 21 (D): CA 52.333 52.333 53.312 -0.979 RESID 21 (D): CB 42.332 42.332 42.496 -0.164 RESID 21 (D): H 8.128 8.128 8.022 0.106 RESID 22 (E): N 124.636 124.636 124.673 -0.037 RESID 22 (E): HA 3.798 3.798 3.852 -0.054 RESID 22 (E): CA 58.633 58.633 58.881 -0.248 RESID 22 (E): CB 29.712 29.712 29.390 0.322 RESID 22 (E): H 8.768 8.768 8.574 0.194 RESID 23 (T): N 112.402 112.402 113.854 -1.452 RESID 23 (T): HA 4.045 4.045 4.028 0.017 RESID 23 (T): CA 65.526 65.526 64.945 0.581 RESID 23 (T): CB 68.434 68.434 69.150 -0.716 RESID 23 (T): H 8.031 8.031 7.836 0.195 RESID 24 (S): N 113.712 113.712 113.752 -0.040 RESID 24 (S): HA 4.327 4.327 4.465 -0.138 RESID 24 (S): CA 59.046 59.046 58.636 0.410 RESID 24 (S): CB 65.024 65.024 65.368 -0.344 RESID 24 (S): H 7.503 7.503 7.453 0.050 RESID 25 (G): N 111.227 111.227 110.402 0.825 RESID 25 (G): CA 45.627 45.627 45.472 0.154 RESID 25 (G): H 8.304 8.304 8.277 0.027 RESID 26 (Y): N 117.907 117.907 117.389 0.518 RESID 26 (Y): HA 5.387 5.387 4.714 0.673 RESID 26 (Y): CA 55.006 55.006 56.577 -1.571 RESID 26 (Y): CB 40.743 40.743 41.476 -0.733 RESID 26 (Y): H 7.951 7.951 7.367 0.584 RESID 27 (Y): N 116.474 116.474 116.344 0.130 RESID 27 (Y): HA 5.358 5.358 5.460 -0.102 RESID 27 (Y): CA 58.243 58.243 56.798 1.445 RESID 27 (Y): CB 41.412 41.412 41.577 -0.165 RESID 27 (Y): H 9.253 9.253 9.269 -0.016 RESID 28 (Y): N 122.756 122.756 122.252 0.504 RESID 28 (Y): HA 4.778 4.778 4.485 0.293 RESID 28 (Y): CA 56.983 56.983 55.472 1.511 RESID 28 (Y): CB 41.995 41.995 42.168 -0.173 RESID 28 (Y): H 9.686 9.686 9.531 0.155 RESID 29 (D): N 125.994 125.994 125.866 0.128 RESID 29 (D): HA 4.752 4.752 4.344 0.408 RESID 29 (D): CA 49.202 49.202 49.395 -0.193 RESID 29 (D): CB 42.165 42.165 41.507 0.659 RESID 29 (D): H 7.954 7.954 8.074 -0.120 RESID 30 (P): HA 4.070 4.070 3.916 0.154 RESID 30 (P): CA 63.608 63.608 64.194 -0.586 RESID 30 (P): CB 32.592 32.592 31.735 0.857 RESID 31 (Q): N 115.244 115.244 117.326 -2.082 RESID 31 (Q): HA 4.232 4.232 4.127 0.105 RESID 31 (Q): CA 58.517 58.517 57.963 0.554 RESID 31 (Q): CB 29.305 29.305 29.193 0.112 RESID 31 (Q): H 7.989 7.989 8.251 -0.262 RESID 32 (T): N 104.641 104.641 109.759 -5.118 RESID 32 (T): HA 4.332 4.332 4.572 -0.240 RESID 32 (T): CA 61.768 61.768 61.731 0.037 RESID 32 (T): CB 71.212 71.212 70.859 0.353 RESID 32 (T): H 6.765 6.765 7.673 -0.908 RESID 33 (G): N 111.318 111.318 110.715 0.603 RESID 33 (G): CA 45.527 45.527 44.709 0.818 RESID 33 (G): H 8.439 8.439 8.182 0.257 RESID 34 (L): N 118.537 118.537 119.099 -0.562 RESID 34 (L): HA 4.601 4.601 4.684 -0.083 RESID 34 (L): CA 54.021 54.021 54.648 -0.627 RESID 34 (L): CB 44.529 44.529 43.136 1.393 RESID 34 (L): H 7.422 7.422 7.292 0.130 RESID 35 (Y): N 116.166 116.166 115.837 0.329 RESID 35 (Y): HA 5.522 5.522 5.372 0.150 RESID 35 (Y): CA 57.246 57.246 57.131 0.115 RESID 35 (Y): CB 40.876 40.876 42.563 -1.687 RESID 35 (Y): H 8.692 8.692 8.934 -0.242 RESID 36 (Y): N 121.442 121.442 119.064 2.378 RESID 36 (Y): HA 4.956 4.956 4.743 0.213 RESID 36 (Y): CA 56.977 56.977 56.886 0.091 RESID 36 (Y): CB 42.714 42.714 42.731 -0.017 RESID 36 (Y): H 9.745 9.745 9.582 0.163 RESID 37 (D): N 127.129 127.129 121.938 5.191 RESID 37 (D): HA 5.241 5.241 4.792 0.449 RESID 37 (D): CA 49.282 49.282 49.468 -0.186 RESID 37 (D): CB 42.859 42.859 44.276 -1.417 RESID 37 (D): H 8.029 8.029 7.594 0.435 RESID 38 (P): HA 4.079 4.079 4.460 -0.381 RESID 38 (P): CA 63.729 63.729 64.344 -0.615 RESID 38 (P): CB 32.488 32.488 32.571 -0.083 RESID 39 (N): N 115.838 115.838 116.306 -0.468 RESID 39 (N): HA 4.678 4.678 4.599 0.079 RESID 39 (N): CA 55.719 55.719 54.232 1.487 RESID 39 (N): CB 38.987 38.987 38.804 0.183 RESID 39 (N): H 8.232 8.232 8.258 -0.026 RESID 40 (S): N 112.476 112.476 114.416 -1.940 RESID 40 (S): HA 4.346 4.346 4.673 -0.327 RESID 40 (S): CA 58.832 58.832 57.384 1.448 RESID 40 (S): CB 64.576 64.576 63.932 0.644 RESID 40 (S): H 7.371 7.371 7.705 -0.334 RESID 41 (Q): N 114.329 114.329 122.449 -8.120 RESID 41 (Q): HA 3.780 3.780 4.002 -0.222 RESID 41 (Q): CA 58.162 58.162 56.835 1.327 RESID 41 (Q): CB 25.977 25.977 28.920 -2.943 RESID 41 (Q): H 8.203 8.203 8.655 -0.452 RESID 42 (Y): N 115.202 115.202 117.912 -2.710 RESID 42 (Y): HA 5.521 5.521 4.854 0.667 RESID 42 (Y): CA 56.636 56.636 57.940 -1.304 RESID 42 (Y): CB 40.381 40.381 37.186 3.195 RESID 42 (Y): H 7.621 7.621 7.658 -0.037 RESID 43 (Y): N 118.608 118.608 125.186 -6.578 RESID 43 (Y): HA 5.695 5.695 4.762 0.933 RESID 43 (Y): CA 57.321 57.321 59.898 -2.577 RESID 43 (Y): CB 41.858 41.858 39.565 2.293 RESID 43 (Y): H 9.724 9.724 8.932 0.792 RESID 44 (Y): N 121.727 121.727 123.565 -1.838 RESID 44 (Y): HA 5.182 5.182 4.877 0.305 RESID 44 (Y): CA 56.548 56.548 56.225 0.323 RESID 44 (Y): CB 42.263 42.263 40.947 1.316 RESID 44 (Y): H 9.594 9.594 9.446 0.148 RESID 45 (N): N 125.423 125.423 126.617 -1.194 RESID 45 (N): HA 5.005 5.005 4.816 0.189 RESID 45 (N): CA 50.920 50.920 50.471 0.449 RESID 45 (N): CB 39.271 39.271 38.805 0.466 RESID 45 (N): H 8.244 8.244 8.616 -0.372 RESID 46 (A): N 126.039 126.039 128.402 -2.363 RESID 46 (A): HA 3.777 3.777 3.559 0.218 RESID 46 (A): CA 53.773 53.773 54.954 -1.181 RESID 46 (A): CB 19.155 19.155 18.401 0.754 RESID 46 (A): H 8.974 8.974 8.454 0.520 RESID 47 (Q): N 116.850 116.850 119.035 -2.185 RESID 47 (Q): HA 4.294 4.294 4.036 0.258 RESID 47 (Q): CA 58.628 58.628 58.351 0.277 RESID 47 (Q): CB 28.523 28.523 28.840 -0.317 RESID 47 (Q): H 8.349 8.349 8.733 -0.384 RESID 48 (S): N 111.872 111.872 111.027 0.845 RESID 48 (S): HA 4.474 4.474 4.594 -0.120 RESID 48 (S): CA 57.580 57.580 57.570 0.010 RESID 48 (S): CB 64.262 64.262 64.718 -0.456 RESID 48 (S): H 7.544 7.544 7.479 0.065 RESID 49 (Q): N 118.063 118.063 117.999 0.064 RESID 49 (Q): HA 3.721 3.721 3.662 0.059 RESID 49 (Q): CA 57.175 57.175 56.945 0.230 RESID 49 (Q): CB 25.933 25.933 26.508 -0.574 RESID 49 (Q): H 7.969 7.969 7.674 0.295 RESID 50 (Q): N 116.254 116.254 117.346 -1.092 RESID 50 (Q): HA 4.819 4.819 4.734 0.085 RESID 50 (Q): CA 54.501 54.501 54.178 0.323 RESID 50 (Q): CB 33.410 33.410 32.052 1.358 RESID 50 (Q): H 7.180 7.180 7.460 -0.280 RESID 51 (Y): N 121.463 121.463 123.031 -1.568 RESID 51 (Y): HA 5.680 5.680 5.731 -0.051 RESID 51 (Y): CA 58.170 58.170 58.005 0.165 RESID 51 (Y): CB 40.066 40.066 40.028 0.038 RESID 51 (Y): H 8.931 8.931 8.921 0.010 RESID 52 (L): N 122.429 122.429 121.724 0.705 RESID 52 (L): HA 5.548 5.548 5.192 0.356 RESID 52 (L): CA 54.433 54.433 53.734 0.699 RESID 52 (L): CB 48.049 48.049 46.575 1.474 RESID 52 (L): H 9.726 9.726 9.291 0.435 RESID 53 (Y): N 117.639 117.639 114.099 3.540 RESID 53 (Y): HA 5.877 5.877 5.431 0.446 RESID 53 (Y): CA 55.717 55.717 55.672 0.045 RESID 53 (Y): CB 42.127 42.127 41.659 0.468 RESID 53 (Y): H 9.533 9.533 8.973 0.560 RESID 54 (W): N 122.206 122.206 123.001 -0.795 RESID 54 (W): HA 4.506 4.506 4.947 -0.441 RESID 54 (W): CA 56.813 56.813 55.685 1.128 RESID 54 (W): CB 30.348 30.348 32.285 -1.937 RESID 54 (W): H 9.253 9.253 9.041 0.211 RESID 55 (D): N 128.978 128.978 124.970 4.008 RESID 55 (D): HA 4.695 4.695 4.616 0.079 RESID 55 (D): CA 51.883 51.883 52.939 -1.056 RESID 55 (D): CB 42.843 42.843 40.012 2.831 RESID 55 (D): H 8.031 8.031 7.304 0.727 RESID 56 (G): N 111.521 111.521 109.134 2.387 RESID 56 (G): CA 46.775 46.775 46.064 0.711 RESID 56 (G): H 8.548 8.548 8.026 0.522 RESID 57 (E): N 120.202 120.202 119.991 0.211 RESID 57 (E): HA 4.293 4.293 4.074 0.219 RESID 57 (E): CA 58.318 58.318 58.121 0.197 RESID 57 (E): CB 29.883 29.883 29.673 0.210 RESID 57 (E): H 8.188 8.188 8.209 -0.021 RESID 58 (R): N 116.912 116.912 117.020 -0.108 RESID 58 (R): HA 4.131 4.131 4.184 -0.053 RESID 58 (R): CA 56.442 56.442 56.306 0.136 RESID 58 (R): CB 31.887 31.887 30.826 1.061 RESID 58 (R): H 7.636 7.636 7.480 0.156 RESID 59 (R): N 116.563 116.563 116.914 -0.351 RESID 59 (R): HA 3.237 3.237 3.503 -0.266 RESID 59 (R): CA 56.732 56.732 56.671 0.061 RESID 59 (R): CB 26.634 26.634 27.519 -0.885 RESID 59 (R): H 7.878 7.878 7.798 0.080 RESID 60 (T): N 109.170 109.170 111.619 -2.449 RESID 60 (T): HA 4.516 4.516 4.531 -0.015 RESID 60 (T): CA 60.050 60.050 58.876 1.174 RESID 60 (T): CB 69.758 69.758 70.756 -0.998 RESID 60 (T): H 6.591 6.591 6.965 -0.374 RESID 61 (Y): N 120.491 120.491 119.823 0.668 RESID 61 (Y): HA 5.075 5.075 5.047 0.028 RESID 61 (Y): CA 57.393 57.393 56.564 0.829 RESID 61 (Y): CB 40.381 40.381 40.486 -0.105 RESID 61 (Y): H 7.474 7.474 8.262 -0.788 RESID 62 (V): N 123.115 123.115 118.162 4.953 RESID 62 (V): HA 4.644 4.644 4.601 0.043 RESID 62 (V): CA 58.610 58.610 57.735 0.875 RESID 62 (V): CB 34.418 34.418 34.272 0.146 RESID 62 (V): H 9.176 9.176 8.545 0.631 RESID 63 (P): HA 4.764 4.764 4.631 0.133 RESID 63 (P): CA 63.641 63.641 62.242 1.399 RESID 63 (P): CB 32.558 32.558 31.749 0.809 RESID 64 (A): N 126.032 126.032 127.989 -1.957 RESID 64 (A): HA 4.645 4.645 4.699 -0.054 RESID 64 (A): CA 52.126 52.126 52.096 0.030 RESID 64 (A): CB 19.752 19.752 17.473 2.279 RESID 64 (A): H 8.708 8.708 8.413 0.295 RESID 65 (L): N 120.884 120.884 120.073 0.811 RESID 65 (L): HA 4.491 4.491 4.087 0.404 RESID 65 (L): CA 55.656 55.656 57.276 -1.620 RESID 65 (L): CB 42.638 42.638 42.320 0.318 RESID 65 (L): H 8.469 8.469 8.202 0.267 RESID 66 (E): N 115.912 115.912 116.505 -0.593 RESID 66 (E): HA 4.546 4.546 4.353 0.193 RESID 66 (E): CA 55.780 55.780 55.935 -0.155 RESID 66 (E): CB 33.027 33.027 30.328 2.699 RESID 66 (E): H 8.328 8.328 8.375 -0.047 RESID 67 (Q): N 120.380 120.380 118.864 1.516 RESID 67 (Q): HA 4.482 4.482 4.061 0.421 RESID 67 (Q): CA 55.771 55.771 56.822 -1.051 RESID 67 (Q): CB 29.740 29.740 27.565 2.175 RESID 67 (Q): H 8.478 8.478 8.508 -0.030 RESID 68 (S): N 116.287 116.287 118.597 -2.310 RESID 68 (S): HA 4.575 4.575 4.540 0.035 RESID 68 (S): CA 58.309 58.309 58.211 0.098 RESID 68 (S): CB 64.119 64.119 63.733 0.386 RESID 68 (S): H 8.370 8.370 8.141 0.229 RESID 69 (A): N 125.968 125.968 129.743 -3.775 RESID 69 (A): HA 4.443 4.443 3.966 0.477 RESID 69 (A): CA 52.982 52.982 52.940 0.042 RESID 69 (A): CB 19.365 19.365 19.142 0.223 RESID 69 (A): H 8.533 8.533 8.379 0.154 RESID 70 (D): N 118.262 118.262 118.954 -0.692 RESID 70 (D): HA 4.682 4.682 4.727 -0.045 RESID 70 (D): CA 54.469 54.469 53.726 0.743 RESID 70 (D): CB 41.379 41.379 42.619 -1.240 RESID 70 (D): H 8.300 8.300 8.397 -0.097 RESID 71 (G): N 108.495 108.495 106.997 1.498 RESID 71 (G): CA 45.822 45.822 45.673 0.149 RESID 71 (G): H 8.291 8.291 8.270 0.021 RESID 72 (H): N 118.240 118.240 118.327 -0.087 RESID 72 (H): HA 4.767 4.767 4.394 0.373 RESID 72 (H): CA 55.846 55.846 57.805 -1.959 RESID 72 (H): CB 29.363 29.363 30.407 -1.044 RESID 72 (H): H 8.354 8.354 8.679 -0.325 RESID 73 (K): N 121.591 121.591 117.672 3.919 RESID 73 (K): HA 4.443 4.443 4.480 -0.037 RESID 73 (K): CA 56.601 56.601 55.446 1.155 RESID 73 (K): CB 33.133 33.133 33.700 -0.567 RESID 73 (K): H 8.457 8.457 7.740 0.717 RESID 74 (E): N 122.169 122.169 119.164 3.005 RESID 74 (E): HA 4.494 4.494 4.723 -0.229 RESID 74 (E): CA 56.565 56.565 55.225 1.340 RESID 74 (E): CB 30.327 30.327 32.537 -2.210 RESID 74 (E): H 8.669 8.669 8.610 0.059 RESID 75 (T): N 114.560 114.560 114.310 0.250 RESID 75 (T): HA 4.463 4.463 4.196 0.267 RESID 75 (T): CA 61.998 61.998 64.321 -2.323 RESID 75 (T): CB 69.901 69.901 69.181 0.720 RESID 75 (T): H 8.313 8.313 8.606 -0.293 RESID 76 (G): N 110.986 110.986 109.640 1.346 RESID 76 (G): CA 45.394 45.394 45.508 -0.114 RESID 76 (G): H 8.493 8.493 7.991 0.502 RESID 77 (A): N 123.316 123.316 125.785 -2.469 RESID 77 (A): HA 4.634 4.634 4.683 -0.049 RESID 77 (A): CA 50.611 50.611 50.641 -0.030 RESID 77 (A): CB 18.471 18.471 19.747 -1.276 RESID 77 (A): H 8.025 8.025 8.228 -0.203 RESID 78 (P): HA 4.728 4.728 4.487 0.241 RESID 78 (P): CA 62.969 62.969 62.662 0.307 RESID 79 (S): N 116.876 116.876 118.254 -1.378 RESID 79 (S): HA 4.543 4.543 4.219 0.324 RESID 79 (S): CA 58.548 58.548 59.303 -0.755 RESID 79 (S): CB 63.972 63.972 62.716 1.256 RESID 79 (S): H 8.627 8.627 8.341 0.286 RESID 80 (K): N 122.282 122.282 122.792 -0.510 RESID 80 (K): HA 4.397 4.397 4.385 0.012 RESID 80 (K): CA 56.628 56.628 57.104 -0.476 RESID 80 (K): CB 33.268 33.268 33.659 -0.391 RESID 80 (K): H 8.359 8.359 8.453 -0.094 RESID 81 (E): N 121.390 121.390 115.418 5.972 RESID 81 (E): HA 4.387 4.387 4.588 -0.201 RESID 81 (E): CA 56.773 56.773 56.353 0.420 RESID 81 (E): CB 30.374 30.374 30.967 -0.593 RESID 81 (E): H 8.521 8.521 8.232 0.289 RESID 82 (G): N 109.657 109.657 109.095 0.562 RESID 82 (G): CA 45.733 45.733 45.459 0.274 RESID 82 (G): H 8.491 8.491 8.045 0.446 RESID 83 (K): N 120.424 120.424 122.423 -1.999 RESID 83 (K): HA 4.395 4.395 3.995 0.400 RESID 83 (K): CA 56.900 56.900 58.367 -1.467 RESID 83 (K): CB 33.222 33.222 31.442 1.780 RESID 83 (K): H 8.237 8.237 8.494 -0.257 RESID 84 (E): N 120.758 120.758 119.915 0.843 RESID 84 (E): HA 4.378 4.378 4.155 0.223 RESID 84 (E): CA 56.735 56.735 58.469 -1.734 RESID 84 (E): CB 30.602 30.602 29.251 1.351 RESID 84 (E): H 8.571 8.571 8.769 -0.198 RESID 85 (K): N 122.155 122.155 116.607 5.548 RESID 85 (K): HA 4.411 4.411 4.610 -0.199 RESID 85 (K): CA 56.321 56.321 54.777 1.544 RESID 85 (K): CB 33.193 33.193 32.773 0.420 RESID 85 (K): H 8.558 8.558 7.443 1.115 RESID 86 (K): N 122.185 122.185 118.667 3.518 RESID 86 (K): HA 4.372 4.372 3.867 0.505 RESID 86 (K): CA 56.669 56.669 57.270 -0.601 RESID 86 (K): CB 33.268 33.268 30.175 3.093 RESID 86 (K): H 8.397 8.397 8.070 0.327 RESID 87 (E): N 124.443 124.443 112.704 11.739 RESID 87 (E): HA 4.524 4.524 3.867 0.657 RESID 87 (E): CA 58.257 58.257 57.544 0.713 RESID 87 (E): CB 33.559 33.559 27.516 6.043 RESID 87 (E): H 8.175 8.175 8.121 0.054 RESID 89 (H): HA 4.787 4.787 4.623 0.164 RESID 89 (H): CA 55.754 55.754 55.794 -0.040 RESID 89 (H): CB 30.327 30.327 31.822 -1.495 RESID 90 (K): N 122.178 122.178 121.848 0.330 RESID 90 (K): HA 4.397 4.397 4.613 -0.216 RESID 90 (K): CA 56.597 56.597 55.839 0.758 RESID 90 (K): CB 33.222 33.222 34.633 -1.411 RESID 90 (K): H 8.335 8.335 7.572 0.763 RESID 91 (T): N 121.268 121.268 119.336 1.932 RESID 91 (T): HA 4.453 4.453 4.621 -0.168 RESID 91 (T): CA 61.956 61.956 61.817 0.139 RESID 91 (T): CB 69.916 69.916 68.694 1.222 RESID 91 (T): H 8.047 8.047 8.630 -0.583 N HA C CA CB H RESID 6 (S): 3.214 0.406 ----- -0.949 0.893 -0.005 RESID 7 (Y): 1.768 0.498 ----- -1.105 1.160 0.194 RESID 8 (S): -4.265 0.068 ----- 0.461 -0.217 0.127 RESID 9 (Q): 3.061 -0.486 ----- 2.420 -1.720 1.514 RESID 10 (Y): 3.055 -0.411 ----- 0.615 -0.596 0.272 RESID 11 (P): ----- 0.108 ----- -0.720 -0.488 ----- RESID 12 (V): 1.561 -0.564 ----- 0.525 0.047 -0.227 RESID 13 (P): ----- -0.577 ----- 0.815 0.188 ----- RESID 14 (D): -0.099 0.156 ----- -0.262 -2.936 -0.106 RESID 15 (V): -3.349 0.026 ----- -0.475 -0.490 -0.186 RESID 16 (S): 0.673 0.017 ----- 0.568 0.522 -0.552 RESID 17 (T): -3.291 0.137 ----- 0.101 0.895 0.395 RESID 18 (Y): -0.332 0.675 ----- -2.405 -1.176 -0.366 RESID 19 (Q): -0.073 0.408 ----- -0.680 1.164 0.805 RESID 20 (Y): 0.324 -0.526 ----- 1.032 -0.666 0.546 RESID 21 (D): 7.150 0.066 ----- -0.979 -0.164 0.106 RESID 22 (E): -0.037 -0.054 ----- -0.248 0.322 0.194 RESID 23 (T): -1.452 0.017 ----- 0.581 -0.716 0.195 RESID 24 (S): -0.040 -0.138 ----- 0.410 -0.344 0.050 RESID 25 (G): 0.825 ----- ----- 0.154 ----- 0.027 RESID 26 (Y): 0.518 0.673 ----- -1.571 -0.733 0.584 RESID 27 (Y): 0.130 -0.102 ----- 1.445 -0.165 -0.016 RESID 28 (Y): 0.504 0.293 ----- 1.511 -0.173 0.155 RESID 29 (D): 0.128 0.408 ----- -0.193 0.659 -0.120 RESID 30 (P): ----- 0.154 ----- -0.586 0.857 ----- RESID 31 (Q): -2.082 0.105 ----- 0.554 0.112 -0.262 RESID 32 (T): -5.118 -0.240 ----- 0.037 0.353 -0.908 RESID 33 (G): 0.603 ----- ----- 0.818 ----- 0.257 RESID 34 (L): -0.562 -0.083 ----- -0.627 1.393 0.130 RESID 35 (Y): 0.329 0.150 ----- 0.115 -1.687 -0.242 RESID 36 (Y): 2.378 0.213 ----- 0.091 -0.017 0.163 RESID 37 (D): 5.191 0.449 ----- -0.186 -1.417 0.435 RESID 38 (P): ----- -0.381 ----- -0.615 -0.083 ----- RESID 39 (N): -0.468 0.079 ----- 1.487 0.183 -0.026 RESID 40 (S): -1.940 -0.327 ----- 1.448 0.644 -0.334 RESID 41 (Q): -8.120 -0.222 ----- 1.327 -2.943 -0.452 RESID 42 (Y): -2.710 0.667 ----- -1.304 3.195 -0.037 RESID 43 (Y): -6.578 0.933 ----- -2.577 2.293 0.792 RESID 44 (Y): -1.838 0.305 ----- 0.323 1.316 0.148 RESID 45 (N): -1.194 0.189 ----- 0.449 0.466 -0.372 RESID 46 (A): -2.363 0.218 ----- -1.181 0.754 0.520 RESID 47 (Q): -2.185 0.258 ----- 0.277 -0.317 -0.384 RESID 48 (S): 0.845 -0.120 ----- 0.010 -0.456 0.065 RESID 49 (Q): 0.064 0.059 ----- 0.230 -0.574 0.295 RESID 50 (Q): -1.092 0.085 ----- 0.323 1.358 -0.280 RESID 51 (Y): -1.568 -0.051 ----- 0.165 0.038 0.010 RESID 52 (L): 0.705 0.356 ----- 0.699 1.474 0.435 RESID 53 (Y): 3.540 0.446 ----- 0.045 0.468 0.560 RESID 54 (W): -0.795 -0.441 ----- 1.128 -1.937 0.211 RESID 55 (D): 4.008 0.079 ----- -1.056 2.831 0.727 RESID 56 (G): 2.387 ----- ----- 0.711 ----- 0.522 RESID 57 (E): 0.211 0.219 ----- 0.197 0.210 -0.021 RESID 58 (R): -0.108 -0.053 ----- 0.136 1.061 0.156 RESID 59 (R): -0.351 -0.266 ----- 0.061 -0.885 0.080 RESID 60 (T): -2.449 -0.015 ----- 1.174 -0.998 -0.374 RESID 61 (Y): 0.668 0.028 ----- 0.829 -0.105 -0.788 RESID 62 (V): 4.953 0.043 ----- 0.875 0.146 0.631 RESID 63 (P): ----- 0.133 ----- 1.399 0.809 ----- RESID 64 (A): -1.957 -0.054 ----- 0.030 2.279 0.295 RESID 65 (L): 0.811 0.404 ----- -1.620 0.318 0.267 RESID 66 (E): -0.593 0.193 ----- -0.155 2.699 -0.047 RESID 67 (Q): 1.516 0.421 ----- -1.051 2.175 -0.030 RESID 68 (S): -2.310 0.035 ----- 0.098 0.386 0.229 RESID 69 (A): -3.775 0.477 ----- 0.042 0.223 0.154 RESID 70 (D): -0.692 -0.045 ----- 0.743 -1.240 -0.097 RESID 71 (G): 1.498 ----- ----- 0.149 ----- 0.021 RESID 72 (H): -0.087 0.373 ----- -1.959 -1.044 -0.325 RESID 73 (K): 3.919 -0.037 ----- 1.155 -0.567 0.717 RESID 74 (E): 3.005 -0.229 ----- 1.340 -2.210 0.059 RESID 75 (T): 0.250 0.267 ----- -2.323 0.720 -0.293 RESID 76 (G): 1.346 ----- ----- -0.114 ----- 0.502 RESID 77 (A): -2.469 -0.049 ----- -0.030 -1.276 -0.203 RESID 78 (P): ----- 0.241 ----- 0.307 ----- ----- RESID 79 (S): -1.378 0.324 ----- -0.755 1.256 0.286 RESID 80 (K): -0.510 0.012 ----- -0.476 -0.391 -0.094 RESID 81 (E): 5.972 -0.201 ----- 0.420 -0.593 0.289 RESID 82 (G): 0.562 ----- ----- 0.274 ----- 0.446 RESID 83 (K): -1.999 0.400 ----- -1.467 1.780 -0.257 RESID 84 (E): 0.843 0.223 ----- -1.734 1.351 -0.198 RESID 85 (K): 5.548 -0.199 ----- 1.544 0.420 1.115 RESID 86 (K): 3.518 0.505 ----- -0.601 3.093 0.327 RESID 87 (E): 11.739 0.657 ----- 0.713 6.043 0.054 RESID 89 (H): ----- 0.164 ----- -0.040 -1.495 ----- RESID 90 (K): 0.330 -0.216 ----- 0.758 -1.411 0.763 RESID 91 (T): 1.932 -0.168 ----- 0.139 1.222 -0.583 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 79 Average Difference: -0.311 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 80 Average Difference: -0.096 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 86 Average Difference: -0.111 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 79 Average Difference: -0.255 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 79 Average Difference: -0.106 +/- 0.411 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 123.843 -0.554 RESID 5 (E): HA 4.534 4.534 4.351 0.183 RESID 5 (E): CA 63.240 63.240 56.164 7.075 RESID 5 (E): CB 32.225 32.225 30.027 2.198 RESID 5 (E): H 8.538 8.538 8.851 -0.313 RESID 6 (S): N 115.506 115.506 114.157 1.349 RESID 6 (S): HA 4.552 4.552 4.267 0.285 RESID 6 (S): CA 58.231 58.231 59.062 -0.831 RESID 6 (S): CB 64.028 64.028 61.895 2.133 RESID 6 (S): H 8.435 8.435 8.305 0.131 RESID 7 (Y): N 121.104 121.104 120.035 1.069 RESID 7 (Y): HA 4.742 4.742 4.743 -0.001 RESID 7 (Y): CA 57.611 57.611 57.624 -0.013 RESID 7 (Y): CB 39.176 39.176 40.056 -0.881 RESID 7 (Y): H 8.137 8.137 7.751 0.386 RESID 8 (S): N 116.875 116.875 115.783 1.092 RESID 8 (S): HA 4.539 4.539 4.362 0.177 RESID 8 (S): CA 58.327 58.327 58.942 -0.615 RESID 8 (S): CB 63.958 63.958 63.605 0.353 RESID 8 (S): H 8.364 8.364 8.830 -0.466 RESID 9 (Q): N 120.999 120.999 120.111 0.888 RESID 9 (Q): HA 4.443 4.443 4.117 0.326 RESID 9 (Q): CA 56.678 56.678 57.757 -1.079 RESID 9 (Q): CB 30.372 30.372 29.550 0.822 RESID 9 (Q): H 8.414 8.414 8.783 -0.369 RESID 10 (Y): N 121.815 121.815 116.511 5.304 RESID 10 (Y): HA 4.974 4.974 5.002 -0.028 RESID 10 (Y): CA 56.383 56.383 55.699 0.684 RESID 10 (Y): CB 40.009 40.009 40.745 -0.737 RESID 10 (Y): H 8.549 8.549 7.708 0.841 RESID 11 (P): HA 4.616 4.616 4.473 0.143 RESID 11 (P): CA 61.999 61.999 62.917 -0.918 RESID 11 (P): CB 32.203 32.203 32.758 -0.555 RESID 12 (V): N 120.450 120.450 118.561 1.889 RESID 12 (V): HA 3.800 3.800 4.478 -0.678 RESID 12 (V): CA 60.457 60.457 60.111 0.346 RESID 12 (V): CB 32.251 32.251 31.886 0.365 RESID 12 (V): H 8.074 8.074 8.296 -0.222 RESID 13 (P): HA 4.018 4.018 4.540 -0.522 RESID 13 (P): CA 63.180 63.180 62.567 0.613 RESID 13 (P): CB 32.632 32.632 33.111 -0.479 RESID 14 (D): N 120.579 120.579 117.944 2.635 RESID 14 (D): HA 4.711 4.711 4.690 0.021 RESID 14 (D): CA 52.074 52.074 52.444 -0.370 RESID 14 (D): CB 41.050 41.050 43.161 -2.111 RESID 14 (D): H 8.148 8.148 8.225 -0.077 RESID 15 (V): N 120.884 120.884 121.036 -0.152 RESID 15 (V): HA 2.170 2.170 1.887 0.283 RESID 15 (V): CA 62.769 62.769 63.930 -1.161 RESID 15 (V): CB 30.897 30.897 31.535 -0.638 RESID 15 (V): H 8.161 8.161 8.170 -0.009 RESID 16 (S): N 116.885 116.885 115.019 1.866 RESID 16 (S): HA 4.294 4.294 4.251 0.043 RESID 16 (S): CA 61.011 61.011 60.195 0.816 RESID 16 (S): CB 63.004 63.004 62.145 0.860 RESID 16 (S): H 8.139 8.139 8.236 -0.097 RESID 17 (T): N 110.397 110.397 110.506 -0.109 RESID 17 (T): HA 4.558 4.558 4.521 0.037 RESID 17 (T): CA 61.987 61.987 61.484 0.503 RESID 17 (T): CB 70.459 70.459 69.769 0.690 RESID 17 (T): H 7.549 7.549 7.542 0.007 RESID 18 (Y): N 120.956 120.956 122.719 -1.763 RESID 18 (Y): HA 5.168 5.168 4.599 0.569 RESID 18 (Y): CA 54.823 54.823 57.222 -2.399 RESID 18 (Y): CB 37.740 37.740 39.248 -1.508 RESID 18 (Y): H 7.365 7.365 7.770 -0.405 RESID 19 (Q): N 119.670 119.670 119.608 0.062 RESID 19 (Q): HA 5.052 5.052 4.700 0.352 RESID 19 (Q): CA 54.386 54.386 54.402 -0.016 RESID 19 (Q): CB 31.447 31.447 30.083 1.364 RESID 19 (Q): H 9.372 9.372 8.801 0.571 RESID 20 (Y): N 126.395 126.395 128.172 -1.777 RESID 20 (Y): HA 4.102 4.102 4.249 -0.147 RESID 20 (Y): CA 59.374 59.374 59.033 0.341 RESID 20 (Y): CB 39.026 39.026 38.800 0.226 RESID 20 (Y): H 9.433 9.433 8.951 0.482 RESID 21 (D): N 128.962 128.962 127.129 1.833 RESID 21 (D): HA 4.880 4.880 4.783 0.097 RESID 21 (D): CA 52.333 52.333 52.180 0.153 RESID 21 (D): CB 42.332 42.332 41.003 1.329 RESID 21 (D): H 8.128 8.128 7.820 0.308 RESID 22 (E): N 124.636 124.636 122.805 1.831 RESID 22 (E): HA 3.798 3.798 3.698 0.100 RESID 22 (E): CA 58.633 58.633 58.424 0.209 RESID 22 (E): CB 29.712 29.712 29.047 0.665 RESID 22 (E): H 8.768 8.768 8.566 0.202 RESID 23 (T): N 112.402 112.402 114.160 -1.758 RESID 23 (T): HA 4.045 4.045 4.046 -0.001 RESID 23 (T): CA 65.526 65.526 64.638 0.888 RESID 23 (T): CB 68.434 68.434 69.068 -0.634 RESID 23 (T): H 8.031 8.031 8.081 -0.050 RESID 24 (S): N 113.712 113.712 113.599 0.113 RESID 24 (S): HA 4.327 4.327 4.618 -0.291 RESID 24 (S): CA 59.046 59.046 58.466 0.580 RESID 24 (S): CB 65.024 65.024 66.042 -1.018 RESID 24 (S): H 7.503 7.503 7.800 -0.297 RESID 25 (G): N 111.227 111.227 109.036 2.191 RESID 25 (G): CA 45.627 45.627 45.343 0.284 RESID 25 (G): H 8.304 8.304 8.180 0.124 RESID 26 (Y): N 117.907 117.907 118.923 -1.016 RESID 26 (Y): HA 5.387 5.387 4.953 0.434 RESID 26 (Y): CA 55.006 55.006 57.666 -2.660 RESID 26 (Y): CB 40.743 40.743 41.502 -0.759 RESID 26 (Y): H 7.951 7.951 7.305 0.646 RESID 27 (Y): N 116.474 116.474 117.324 -0.850 RESID 27 (Y): HA 5.358 5.358 5.006 0.352 RESID 27 (Y): CA 58.243 58.243 57.253 0.990 RESID 27 (Y): CB 41.412 41.412 40.334 1.078 RESID 27 (Y): H 9.253 9.253 9.591 -0.338 RESID 28 (Y): N 122.756 122.756 126.202 -3.446 RESID 28 (Y): HA 4.778 4.778 4.361 0.417 RESID 28 (Y): CA 56.983 56.983 56.599 0.384 RESID 28 (Y): CB 41.995 41.995 40.646 1.349 RESID 28 (Y): H 9.686 9.686 8.809 0.877 RESID 29 (D): N 125.994 125.994 126.493 -0.499 RESID 29 (D): HA 4.752 4.752 4.104 0.648 RESID 29 (D): CA 49.202 49.202 49.347 -0.145 RESID 29 (D): CB 42.165 42.165 41.026 1.139 RESID 29 (D): H 7.954 7.954 8.080 -0.126 RESID 30 (P): HA 4.070 4.070 3.957 0.113 RESID 30 (P): CA 63.608 63.608 64.356 -0.748 RESID 30 (P): CB 32.592 32.592 31.770 0.822 RESID 31 (Q): N 115.244 115.244 117.328 -2.084 RESID 31 (Q): HA 4.232 4.232 4.113 0.119 RESID 31 (Q): CA 58.517 58.517 58.008 0.509 RESID 31 (Q): CB 29.305 29.305 29.191 0.114 RESID 31 (Q): H 7.989 7.989 8.198 -0.209 RESID 32 (T): N 104.641 104.641 106.622 -1.981 RESID 32 (T): HA 4.332 4.332 4.354 -0.022 RESID 32 (T): CA 61.768 61.768 62.434 -0.666 RESID 32 (T): CB 71.212 71.212 72.139 -0.927 RESID 32 (T): H 6.765 6.765 7.617 -0.852 RESID 33 (G): N 111.318 111.318 111.951 -0.633 RESID 33 (G): CA 45.527 45.527 44.768 0.759 RESID 33 (G): H 8.439 8.439 8.080 0.359 RESID 34 (L): N 118.537 118.537 118.490 0.047 RESID 34 (L): HA 4.601 4.601 4.715 -0.114 RESID 34 (L): CA 54.021 54.021 54.072 -0.051 RESID 34 (L): CB 44.529 44.529 43.504 1.025 RESID 34 (L): H 7.422 7.422 6.846 0.576 RESID 35 (Y): N 116.166 116.166 115.530 0.636 RESID 35 (Y): HA 5.522 5.522 5.516 0.006 RESID 35 (Y): CA 57.246 57.246 56.909 0.337 RESID 35 (Y): CB 40.876 40.876 42.847 -1.971 RESID 35 (Y): H 8.692 8.692 8.794 -0.102 RESID 36 (Y): N 121.442 121.442 119.540 1.902 RESID 36 (Y): HA 4.956 4.956 4.646 0.310 RESID 36 (Y): CA 56.977 56.977 57.286 -0.309 RESID 36 (Y): CB 42.714 42.714 42.434 0.280 RESID 36 (Y): H 9.745 9.745 9.569 0.176 RESID 37 (D): N 127.129 127.129 121.626 5.503 RESID 37 (D): HA 5.241 5.241 5.066 0.175 RESID 37 (D): CA 49.282 49.282 49.873 -0.591 RESID 37 (D): CB 42.859 42.859 44.508 -1.649 RESID 37 (D): H 8.029 8.029 7.099 0.930 RESID 38 (P): HA 4.079 4.079 4.221 -0.142 RESID 38 (P): CA 63.729 63.729 64.874 -1.145 RESID 38 (P): CB 32.488 32.488 32.362 0.126 RESID 39 (N): N 115.838 115.838 115.539 0.299 RESID 39 (N): HA 4.678 4.678 4.606 0.071 RESID 39 (N): CA 55.719 55.719 54.571 1.148 RESID 39 (N): CB 38.987 38.987 39.139 -0.152 RESID 39 (N): H 8.232 8.232 8.678 -0.446 RESID 40 (S): N 112.476 112.476 116.947 -4.471 RESID 40 (S): HA 4.346 4.346 4.610 -0.264 RESID 40 (S): CA 58.832 58.832 57.444 1.387 RESID 40 (S): CB 64.576 64.576 63.485 1.091 RESID 40 (S): H 7.371 7.371 8.018 -0.647 RESID 41 (Q): N 114.329 114.329 122.829 -8.500 RESID 41 (Q): HA 3.780 3.780 3.831 -0.051 RESID 41 (Q): CA 58.162 58.162 57.077 1.085 RESID 41 (Q): CB 25.977 25.977 28.809 -2.832 RESID 41 (Q): H 8.203 8.203 8.537 -0.334 RESID 42 (Y): N 115.202 115.202 117.532 -2.330 RESID 42 (Y): HA 5.521 5.521 4.886 0.635 RESID 42 (Y): CA 56.636 56.636 57.310 -0.674 RESID 42 (Y): CB 40.381 40.381 36.808 3.573 RESID 42 (Y): H 7.621 7.621 7.566 0.055 RESID 43 (Y): N 118.608 118.608 124.789 -6.181 RESID 43 (Y): HA 5.695 5.695 4.726 0.969 RESID 43 (Y): CA 57.321 57.321 59.084 -1.763 RESID 43 (Y): CB 41.858 41.858 39.741 2.117 RESID 43 (Y): H 9.724 9.724 8.988 0.736 RESID 44 (Y): N 121.727 121.727 121.227 0.500 RESID 44 (Y): HA 5.182 5.182 4.887 0.295 RESID 44 (Y): CA 56.548 56.548 56.170 0.378 RESID 44 (Y): CB 42.263 42.263 41.246 1.017 RESID 44 (Y): H 9.594 9.594 9.342 0.252 RESID 45 (N): N 125.423 125.423 126.825 -1.402 RESID 45 (N): HA 5.005 5.005 4.672 0.333 RESID 45 (N): CA 50.920 50.920 50.711 0.209 RESID 45 (N): CB 39.271 39.271 38.110 1.161 RESID 45 (N): H 8.244 8.244 8.612 -0.368 RESID 46 (A): N 126.039 126.039 128.243 -2.204 RESID 46 (A): HA 3.777 3.777 3.581 0.196 RESID 46 (A): CA 53.773 53.773 54.753 -0.980 RESID 46 (A): CB 19.155 19.155 18.532 0.623 RESID 46 (A): H 8.974 8.974 8.260 0.714 RESID 47 (Q): N 116.850 116.850 118.690 -1.840 RESID 47 (Q): HA 4.294 4.294 4.050 0.244 RESID 47 (Q): CA 58.628 58.628 58.436 0.192 RESID 47 (Q): CB 28.523 28.523 28.796 -0.273 RESID 47 (Q): H 8.349 8.349 8.303 0.046 RESID 48 (S): N 111.872 111.872 110.843 1.029 RESID 48 (S): HA 4.474 4.474 4.567 -0.093 RESID 48 (S): CA 57.580 57.580 57.888 -0.308 RESID 48 (S): CB 64.262 64.262 63.689 0.573 RESID 48 (S): H 7.544 7.544 7.998 -0.454 RESID 49 (Q): N 118.063 118.063 117.161 0.902 RESID 49 (Q): HA 3.721 3.721 3.862 -0.141 RESID 49 (Q): CA 57.175 57.175 57.425 -0.250 RESID 49 (Q): CB 25.933 25.933 26.525 -0.592 RESID 49 (Q): H 7.969 7.969 7.533 0.436 RESID 50 (Q): N 116.254 116.254 116.706 -0.452 RESID 50 (Q): HA 4.819 4.819 4.693 0.126 RESID 50 (Q): CA 54.501 54.501 53.659 0.842 RESID 50 (Q): CB 33.410 33.410 32.473 0.937 RESID 50 (Q): H 7.180 7.180 7.517 -0.337 RESID 51 (Y): N 121.463 121.463 119.256 2.207 RESID 51 (Y): HA 5.680 5.680 5.579 0.101 RESID 51 (Y): CA 58.170 58.170 57.050 1.121 RESID 51 (Y): CB 40.066 40.066 41.332 -1.266 RESID 51 (Y): H 8.931 8.931 8.646 0.285 RESID 52 (L): N 122.429 122.429 120.590 1.839 RESID 52 (L): HA 5.548 5.548 5.484 0.064 RESID 52 (L): CA 54.433 54.433 53.513 0.920 RESID 52 (L): CB 48.049 48.049 47.010 1.039 RESID 52 (L): H 9.726 9.726 9.167 0.559 RESID 53 (Y): N 117.639 117.639 114.805 2.834 RESID 53 (Y): HA 5.877 5.877 5.416 0.461 RESID 53 (Y): CA 55.717 55.717 55.883 -0.166 RESID 53 (Y): CB 42.127 42.127 41.836 0.291 RESID 53 (Y): H 9.533 9.533 9.305 0.228 RESID 54 (W): N 122.206 122.206 126.720 -4.514 RESID 54 (W): HA 4.506 4.506 4.438 0.068 RESID 54 (W): CA 56.813 56.813 56.221 0.592 RESID 54 (W): CB 30.348 30.348 29.444 0.904 RESID 54 (W): H 9.253 9.253 9.339 -0.086 RESID 55 (D): N 128.978 128.978 129.713 -0.735 RESID 55 (D): HA 4.695 4.695 4.502 0.193 RESID 55 (D): CA 51.883 51.883 52.320 -0.437 RESID 55 (D): CB 42.843 42.843 39.819 3.023 RESID 55 (D): H 8.031 8.031 7.913 0.118 RESID 56 (G): N 111.521 111.521 111.631 -0.110 RESID 56 (G): CA 46.775 46.775 46.192 0.583 RESID 56 (G): H 8.548 8.548 7.677 0.871 RESID 57 (E): N 120.202 120.202 118.548 1.654 RESID 57 (E): HA 4.293 4.293 4.067 0.226 RESID 57 (E): CA 58.318 58.318 57.913 0.405 RESID 57 (E): CB 29.883 29.883 29.726 0.157 RESID 57 (E): H 8.188 8.188 7.613 0.575 RESID 58 (R): N 116.912 116.912 116.183 0.729 RESID 58 (R): HA 4.131 4.131 4.542 -0.411 RESID 58 (R): CA 56.442 56.442 54.923 1.519 RESID 58 (R): CB 31.887 31.887 31.549 0.338 RESID 58 (R): H 7.636 7.636 7.656 -0.020 RESID 59 (R): N 116.563 116.563 117.098 -0.535 RESID 59 (R): HA 3.237 3.237 3.251 -0.014 RESID 59 (R): CA 56.732 56.732 56.892 -0.160 RESID 59 (R): CB 26.634 26.634 27.506 -0.872 RESID 59 (R): H 7.878 7.878 7.698 0.180 RESID 60 (T): N 109.170 109.170 110.791 -1.621 RESID 60 (T): HA 4.516 4.516 4.816 -0.300 RESID 60 (T): CA 60.050 60.050 60.218 -0.168 RESID 60 (T): CB 69.758 69.758 71.332 -1.574 RESID 60 (T): H 6.591 6.591 6.883 -0.292 RESID 61 (Y): N 120.491 120.491 123.369 -2.878 RESID 61 (Y): HA 5.075 5.075 4.900 0.175 RESID 61 (Y): CA 57.393 57.393 57.329 0.064 RESID 61 (Y): CB 40.381 40.381 38.293 2.088 RESID 61 (Y): H 7.474 7.474 8.558 -1.084 RESID 62 (V): N 123.115 123.115 119.249 3.866 RESID 62 (V): HA 4.644 4.644 4.714 -0.070 RESID 62 (V): CA 58.610 58.610 57.876 0.734 RESID 62 (V): CB 34.418 34.418 34.391 0.027 RESID 62 (V): H 9.176 9.176 8.650 0.526 RESID 63 (P): HA 4.764 4.764 4.794 -0.030 RESID 63 (P): CA 63.641 63.641 62.626 1.015 RESID 63 (P): CB 32.558 32.558 32.021 0.537 RESID 64 (A): N 126.032 126.032 125.548 0.484 RESID 64 (A): HA 4.645 4.645 4.530 0.115 RESID 64 (A): CA 52.126 52.126 51.713 0.413 RESID 64 (A): CB 19.752 19.752 19.656 0.096 RESID 64 (A): H 8.708 8.708 8.239 0.469 RESID 65 (L): N 120.884 120.884 120.454 0.430 RESID 65 (L): HA 4.491 4.491 4.106 0.385 RESID 65 (L): CA 55.656 55.656 55.975 -0.319 RESID 65 (L): CB 42.638 42.638 41.358 1.280 RESID 65 (L): H 8.469 8.469 7.989 0.480 RESID 66 (E): N 115.912 115.912 123.935 -8.023 RESID 66 (E): HA 4.546 4.546 3.914 0.632 RESID 66 (E): CA 55.780 55.780 58.623 -2.843 RESID 66 (E): CB 33.027 33.027 28.770 4.257 RESID 66 (E): H 8.328 8.328 9.119 -0.791 RESID 67 (Q): N 120.380 120.380 119.450 0.930 RESID 67 (Q): HA 4.482 4.482 4.049 0.433 RESID 67 (Q): CA 55.771 55.771 57.248 -1.477 RESID 67 (Q): CB 29.740 29.740 27.331 2.409 RESID 67 (Q): H 8.478 8.478 8.453 0.025 RESID 68 (S): N 116.287 116.287 106.530 9.757 RESID 68 (S): HA 4.575 4.575 3.964 0.611 RESID 68 (S): CA 58.309 58.309 60.014 -1.705 RESID 68 (S): CB 64.119 64.119 62.522 1.597 RESID 68 (S): H 8.370 8.370 8.572 -0.202 RESID 69 (A): N 125.968 125.968 123.989 1.979 RESID 69 (A): HA 4.443 4.443 4.413 0.030 RESID 69 (A): CA 52.982 52.982 51.895 1.087 RESID 69 (A): CB 19.365 19.365 18.269 1.096 RESID 69 (A): H 8.533 8.533 7.386 1.147 RESID 70 (D): N 118.262 118.262 123.627 -5.365 RESID 70 (D): HA 4.682 4.682 4.272 0.410 RESID 70 (D): CA 54.469 54.469 55.808 -1.339 RESID 70 (D): CB 41.379 41.379 40.429 0.950 RESID 70 (D): H 8.300 8.300 8.589 -0.289 RESID 71 (G): N 108.495 108.495 105.194 3.301 RESID 71 (G): CA 45.822 45.822 44.768 1.054 RESID 71 (G): H 8.291 8.291 7.525 0.766 RESID 72 (H): N 118.240 118.240 116.983 1.257 RESID 72 (H): HA 4.767 4.767 4.461 0.306 RESID 72 (H): CA 55.846 55.846 56.583 -0.737 RESID 72 (H): CB 29.363 29.363 29.750 -0.387 RESID 72 (H): H 8.354 8.354 7.897 0.457 RESID 73 (K): N 121.591 121.591 117.823 3.768 RESID 73 (K): HA 4.443 4.443 3.926 0.517 RESID 73 (K): CA 56.601 56.601 56.859 -0.258 RESID 73 (K): CB 33.133 33.133 31.263 1.870 RESID 73 (K): H 8.457 8.457 7.672 0.785 RESID 74 (E): N 122.169 122.169 119.782 2.387 RESID 74 (E): HA 4.494 4.494 4.303 0.191 RESID 74 (E): CA 56.565 56.565 56.761 -0.196 RESID 74 (E): CB 30.327 30.327 29.986 0.341 RESID 74 (E): H 8.669 8.669 8.420 0.249 RESID 75 (T): N 114.560 114.560 114.597 -0.037 RESID 75 (T): HA 4.463 4.463 4.009 0.454 RESID 75 (T): CA 61.998 61.998 63.640 -1.642 RESID 75 (T): CB 69.901 69.901 68.183 1.718 RESID 75 (T): H 8.313 8.313 8.642 -0.329 RESID 76 (G): N 110.986 110.986 107.375 3.611 RESID 76 (G): CA 45.394 45.394 44.795 0.599 RESID 76 (G): H 8.493 8.493 7.606 0.887 RESID 77 (A): N 123.316 123.316 122.897 0.419 RESID 77 (A): HA 4.634 4.634 4.125 0.509 RESID 77 (A): CA 50.611 50.611 52.052 -1.441 RESID 77 (A): CB 18.471 18.471 17.881 0.590 RESID 77 (A): H 8.025 8.025 8.239 -0.214 RESID 78 (P): HA 4.728 4.728 4.375 0.353 RESID 78 (P): CA 62.969 62.969 63.553 -0.584 RESID 79 (S): N 116.876 116.876 110.984 5.892 RESID 79 (S): HA 4.543 4.543 4.092 0.451 RESID 79 (S): CA 58.548 58.548 60.020 -1.472 RESID 79 (S): CB 63.972 63.972 61.991 1.981 RESID 79 (S): H 8.627 8.627 8.649 -0.022 RESID 80 (K): N 122.282 122.282 118.769 3.513 RESID 80 (K): HA 4.397 4.397 4.440 -0.043 RESID 80 (K): CA 56.628 56.628 56.499 0.129 RESID 80 (K): CB 33.268 33.268 32.684 0.584 RESID 80 (K): H 8.359 8.359 8.047 0.312 RESID 81 (E): N 121.390 121.390 117.517 3.873 RESID 81 (E): HA 4.387 4.387 4.512 -0.125 RESID 81 (E): CA 56.773 56.773 55.929 0.844 RESID 81 (E): CB 30.374 30.374 30.342 0.032 RESID 81 (E): H 8.521 8.521 7.937 0.584 RESID 82 (G): N 109.657 109.657 110.327 -0.670 RESID 82 (G): CA 45.733 45.733 44.992 0.741 RESID 82 (G): H 8.491 8.491 8.027 0.464 RESID 83 (K): N 120.424 120.424 124.875 -4.451 RESID 83 (K): HA 4.395 4.395 4.461 -0.066 RESID 83 (K): CA 56.900 56.900 54.902 1.998 RESID 83 (K): CB 33.222 33.222 31.863 1.359 RESID 83 (K): H 8.237 8.237 8.509 -0.272 RESID 84 (E): N 120.758 120.758 119.261 1.497 RESID 84 (E): HA 4.378 4.378 4.186 0.192 RESID 84 (E): CA 56.735 56.735 58.357 -1.622 RESID 84 (E): CB 30.602 30.602 29.962 0.640 RESID 84 (E): H 8.571 8.571 8.074 0.497 RESID 85 (K): N 122.155 122.155 113.850 8.305 RESID 85 (K): HA 4.411 4.411 4.467 -0.056 RESID 85 (K): CA 56.321 56.321 55.688 0.633 RESID 85 (K): CB 33.193 33.193 33.337 -0.144 RESID 85 (K): H 8.558 8.558 8.133 0.425 RESID 86 (K): N 122.185 122.185 121.881 0.304 RESID 86 (K): HA 4.372 4.372 4.325 0.047 RESID 86 (K): CA 56.669 56.669 56.783 -0.114 RESID 86 (K): CB 33.268 33.268 31.651 1.617 RESID 86 (K): H 8.397 8.397 8.241 0.156 RESID 87 (E): N 124.443 124.443 123.422 1.021 RESID 87 (E): HA 4.524 4.524 4.448 0.076 RESID 87 (E): CA 58.257 58.257 56.729 1.528 RESID 87 (E): CB 33.559 33.559 31.479 2.080 RESID 87 (E): H 8.175 8.175 8.694 -0.519 RESID 89 (H): HA 4.787 4.787 4.501 0.286 RESID 89 (H): CA 55.754 55.754 57.325 -1.571 RESID 89 (H): CB 30.327 30.327 28.894 1.433 RESID 90 (K): N 122.178 122.178 126.113 -3.935 RESID 90 (K): HA 4.397 4.397 4.616 -0.219 RESID 90 (K): CA 56.597 56.597 55.678 0.918 RESID 90 (K): CB 33.222 33.222 32.724 0.498 RESID 90 (K): H 8.335 8.335 8.189 0.146 RESID 91 (T): N 121.268 121.268 116.489 4.779 RESID 91 (T): HA 4.453 4.453 4.009 0.444 RESID 91 (T): CA 61.956 61.956 63.141 -1.185 RESID 91 (T): CB 69.916 69.916 68.636 1.280 RESID 91 (T): H 8.047 8.047 8.408 -0.361 N HA C CA CB H RESID 6 (S): 1.349 0.285 ----- -0.831 2.133 0.131 RESID 7 (Y): 1.069 -0.001 ----- -0.013 -0.881 0.386 RESID 8 (S): 1.092 0.177 ----- -0.615 0.353 -0.466 RESID 9 (Q): 0.888 0.326 ----- -1.079 0.822 -0.369 RESID 10 (Y): 5.304 -0.028 ----- 0.684 -0.737 0.841 RESID 11 (P): ----- 0.143 ----- -0.918 -0.555 ----- RESID 12 (V): 1.889 -0.678 ----- 0.346 0.365 -0.222 RESID 13 (P): ----- -0.522 ----- 0.613 -0.479 ----- RESID 14 (D): 2.635 0.021 ----- -0.370 -2.111 -0.077 RESID 15 (V): -0.152 0.283 ----- -1.161 -0.638 -0.009 RESID 16 (S): 1.866 0.043 ----- 0.816 0.860 -0.097 RESID 17 (T): -0.109 0.037 ----- 0.503 0.690 0.007 RESID 18 (Y): -1.763 0.569 ----- -2.399 -1.508 -0.405 RESID 19 (Q): 0.062 0.352 ----- -0.016 1.364 0.571 RESID 20 (Y): -1.777 -0.147 ----- 0.341 0.226 0.482 RESID 21 (D): 1.833 0.097 ----- 0.153 1.329 0.308 RESID 22 (E): 1.831 0.100 ----- 0.209 0.665 0.202 RESID 23 (T): -1.758 -0.001 ----- 0.888 -0.634 -0.050 RESID 24 (S): 0.113 -0.291 ----- 0.580 -1.018 -0.297 RESID 25 (G): 2.191 ----- ----- 0.284 ----- 0.124 RESID 26 (Y): -1.016 0.434 ----- -2.660 -0.759 0.646 RESID 27 (Y): -0.850 0.352 ----- 0.990 1.078 -0.338 RESID 28 (Y): -3.446 0.417 ----- 0.384 1.349 0.877 RESID 29 (D): -0.499 0.648 ----- -0.145 1.139 -0.126 RESID 30 (P): ----- 0.113 ----- -0.748 0.822 ----- RESID 31 (Q): -2.084 0.119 ----- 0.509 0.114 -0.209 RESID 32 (T): -1.981 -0.022 ----- -0.666 -0.927 -0.852 RESID 33 (G): -0.633 ----- ----- 0.759 ----- 0.359 RESID 34 (L): 0.047 -0.114 ----- -0.051 1.025 0.576 RESID 35 (Y): 0.636 0.006 ----- 0.337 -1.971 -0.102 RESID 36 (Y): 1.902 0.310 ----- -0.309 0.280 0.176 RESID 37 (D): 5.503 0.175 ----- -0.591 -1.649 0.930 RESID 38 (P): ----- -0.142 ----- -1.145 0.126 ----- RESID 39 (N): 0.299 0.071 ----- 1.148 -0.152 -0.446 RESID 40 (S): -4.471 -0.264 ----- 1.387 1.091 -0.647 RESID 41 (Q): -8.500 -0.051 ----- 1.085 -2.832 -0.334 RESID 42 (Y): -2.330 0.635 ----- -0.674 3.573 0.055 RESID 43 (Y): -6.181 0.969 ----- -1.763 2.117 0.736 RESID 44 (Y): 0.500 0.295 ----- 0.378 1.017 0.252 RESID 45 (N): -1.402 0.333 ----- 0.209 1.161 -0.368 RESID 46 (A): -2.204 0.196 ----- -0.980 0.623 0.714 RESID 47 (Q): -1.840 0.244 ----- 0.192 -0.273 0.046 RESID 48 (S): 1.029 -0.093 ----- -0.308 0.573 -0.454 RESID 49 (Q): 0.902 -0.141 ----- -0.250 -0.592 0.436 RESID 50 (Q): -0.452 0.126 ----- 0.842 0.937 -0.337 RESID 51 (Y): 2.207 0.101 ----- 1.121 -1.266 0.285 RESID 52 (L): 1.839 0.064 ----- 0.920 1.039 0.559 RESID 53 (Y): 2.834 0.461 ----- -0.166 0.291 0.228 RESID 54 (W): -4.514 0.068 ----- 0.592 0.904 -0.086 RESID 55 (D): -0.735 0.193 ----- -0.437 3.023 0.118 RESID 56 (G): -0.110 ----- ----- 0.583 ----- 0.871 RESID 57 (E): 1.654 0.226 ----- 0.405 0.157 0.575 RESID 58 (R): 0.729 -0.411 ----- 1.519 0.338 -0.020 RESID 59 (R): -0.535 -0.014 ----- -0.160 -0.872 0.180 RESID 60 (T): -1.621 -0.300 ----- -0.168 -1.574 -0.292 RESID 61 (Y): -2.878 0.175 ----- 0.064 2.088 -1.084 RESID 62 (V): 3.866 -0.070 ----- 0.734 0.027 0.526 RESID 63 (P): ----- -0.030 ----- 1.015 0.537 ----- RESID 64 (A): 0.484 0.115 ----- 0.413 0.096 0.469 RESID 65 (L): 0.430 0.385 ----- -0.319 1.280 0.480 RESID 66 (E): -8.023 0.632 ----- -2.843 4.257 -0.791 RESID 67 (Q): 0.930 0.433 ----- -1.477 2.409 0.025 RESID 68 (S): 9.757 0.611 ----- -1.705 1.597 -0.202 RESID 69 (A): 1.979 0.030 ----- 1.087 1.096 1.147 RESID 70 (D): -5.365 0.410 ----- -1.339 0.950 -0.289 RESID 71 (G): 3.301 ----- ----- 1.054 ----- 0.766 RESID 72 (H): 1.257 0.306 ----- -0.737 -0.387 0.457 RESID 73 (K): 3.768 0.517 ----- -0.258 1.870 0.785 RESID 74 (E): 2.387 0.191 ----- -0.196 0.341 0.249 RESID 75 (T): -0.037 0.454 ----- -1.642 1.718 -0.329 RESID 76 (G): 3.611 ----- ----- 0.599 ----- 0.887 RESID 77 (A): 0.419 0.509 ----- -1.441 0.590 -0.214 RESID 78 (P): ----- 0.353 ----- -0.584 ----- ----- RESID 79 (S): 5.892 0.451 ----- -1.472 1.981 -0.022 RESID 80 (K): 3.513 -0.043 ----- 0.129 0.584 0.312 RESID 81 (E): 3.873 -0.125 ----- 0.844 0.032 0.584 RESID 82 (G): -0.670 ----- ----- 0.741 ----- 0.464 RESID 83 (K): -4.451 -0.066 ----- 1.998 1.359 -0.272 RESID 84 (E): 1.497 0.192 ----- -1.622 0.640 0.497 RESID 85 (K): 8.305 -0.056 ----- 0.633 -0.144 0.425 RESID 86 (K): 0.304 0.047 ----- -0.114 1.617 0.156 RESID 87 (E): 1.021 0.076 ----- 1.528 2.080 -0.519 RESID 89 (H): ----- 0.286 ----- -1.571 1.433 ----- RESID 90 (K): -3.935 -0.219 ----- 0.918 0.498 0.146 RESID 91 (T): 4.779 0.444 ----- -1.185 1.280 -0.361 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 79 Average Difference: -0.338 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 80 Average Difference: -0.150 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 86 Average Difference: -0.006 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 79 Average Difference: -0.534 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 79 Average Difference: -0.115 +/- 0.466 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 123.572 -0.283 RESID 5 (E): HA 4.534 4.534 4.149 0.385 RESID 5 (E): CA 63.240 63.240 57.132 6.108 RESID 5 (E): CB 32.225 32.225 29.486 2.739 RESID 5 (E): H 8.538 8.538 8.709 -0.171 RESID 6 (S): N 115.506 115.506 113.173 2.333 RESID 6 (S): HA 4.552 4.552 4.238 0.314 RESID 6 (S): CA 58.231 58.231 57.994 0.237 RESID 6 (S): CB 64.028 64.028 63.021 1.007 RESID 6 (S): H 8.435 8.435 8.321 0.114 RESID 7 (Y): N 121.104 121.104 117.058 4.046 RESID 7 (Y): HA 4.742 4.742 4.352 0.390 RESID 7 (Y): CA 57.611 57.611 57.964 -0.353 RESID 7 (Y): CB 39.176 39.176 38.387 0.789 RESID 7 (Y): H 8.137 8.137 8.205 -0.068 RESID 8 (S): N 116.875 116.875 116.794 0.081 RESID 8 (S): HA 4.539 4.539 4.039 0.500 RESID 8 (S): CA 58.327 58.327 59.045 -0.718 RESID 8 (S): CB 63.958 63.958 61.595 2.363 RESID 8 (S): H 8.364 8.364 7.665 0.699 RESID 9 (Q): N 120.999 120.999 121.077 -0.078 RESID 9 (Q): HA 4.443 4.443 3.774 0.669 RESID 9 (Q): CA 56.678 56.678 59.018 -2.340 RESID 9 (Q): CB 30.372 30.372 28.058 2.314 RESID 9 (Q): H 8.414 8.414 8.779 -0.365 RESID 10 (Y): N 121.815 121.815 118.376 3.439 RESID 10 (Y): HA 4.974 4.974 4.833 0.141 RESID 10 (Y): CA 56.383 56.383 55.532 0.851 RESID 10 (Y): CB 40.009 40.009 40.682 -0.673 RESID 10 (Y): H 8.549 8.549 7.977 0.572 RESID 11 (P): HA 4.616 4.616 4.609 0.007 RESID 11 (P): CA 61.999 61.999 62.491 -0.492 RESID 11 (P): CB 32.203 32.203 32.757 -0.554 RESID 12 (V): N 120.450 120.450 118.759 1.691 RESID 12 (V): HA 3.800 3.800 4.102 -0.302 RESID 12 (V): CA 60.457 60.457 59.315 1.142 RESID 12 (V): CB 32.251 32.251 30.465 1.786 RESID 12 (V): H 8.074 8.074 8.412 -0.338 RESID 13 (P): HA 4.018 4.018 4.575 -0.557 RESID 13 (P): CA 63.180 63.180 62.149 1.031 RESID 13 (P): CB 32.632 32.632 32.712 -0.080 RESID 14 (D): N 120.579 120.579 119.406 1.173 RESID 14 (D): HA 4.711 4.711 4.577 0.134 RESID 14 (D): CA 52.074 52.074 52.464 -0.390 RESID 14 (D): CB 41.050 41.050 43.959 -2.909 RESID 14 (D): H 8.148 8.148 8.138 0.010 RESID 15 (V): N 120.884 120.884 125.696 -4.812 RESID 15 (V): HA 2.170 2.170 2.056 0.114 RESID 15 (V): CA 62.769 62.769 63.337 -0.568 RESID 15 (V): CB 30.897 30.897 31.529 -0.632 RESID 15 (V): H 8.161 8.161 8.336 -0.175 RESID 16 (S): N 116.885 116.885 115.505 1.380 RESID 16 (S): HA 4.294 4.294 4.192 0.102 RESID 16 (S): CA 61.011 61.011 61.040 -0.029 RESID 16 (S): CB 63.004 63.004 62.880 0.124 RESID 16 (S): H 8.139 8.139 7.971 0.168 RESID 17 (T): N 110.397 110.397 113.949 -3.552 RESID 17 (T): HA 4.558 4.558 4.482 0.076 RESID 17 (T): CA 61.987 61.987 61.542 0.445 RESID 17 (T): CB 70.459 70.459 69.584 0.875 RESID 17 (T): H 7.549 7.549 7.374 0.175 RESID 18 (Y): N 120.956 120.956 121.564 -0.608 RESID 18 (Y): HA 5.168 5.168 4.666 0.502 RESID 18 (Y): CA 54.823 54.823 57.524 -2.701 RESID 18 (Y): CB 37.740 37.740 39.193 -1.453 RESID 18 (Y): H 7.365 7.365 7.632 -0.267 RESID 19 (Q): N 119.670 119.670 119.601 0.069 RESID 19 (Q): HA 5.052 5.052 4.773 0.279 RESID 19 (Q): CA 54.386 54.386 54.718 -0.332 RESID 19 (Q): CB 31.447 31.447 31.679 -0.232 RESID 19 (Q): H 9.372 9.372 8.556 0.816 RESID 20 (Y): N 126.395 126.395 123.275 3.120 RESID 20 (Y): HA 4.102 4.102 4.617 -0.515 RESID 20 (Y): CA 59.374 59.374 57.758 1.616 RESID 20 (Y): CB 39.026 39.026 40.011 -0.985 RESID 20 (Y): H 9.433 9.433 8.759 0.674 RESID 21 (D): N 128.962 128.962 124.846 4.116 RESID 21 (D): HA 4.880 4.880 4.877 0.003 RESID 21 (D): CA 52.333 52.333 53.324 -0.991 RESID 21 (D): CB 42.332 42.332 42.356 -0.024 RESID 21 (D): H 8.128 8.128 7.799 0.329 RESID 22 (E): N 124.636 124.636 122.969 1.667 RESID 22 (E): HA 3.798 3.798 3.817 -0.019 RESID 22 (E): CA 58.633 58.633 58.348 0.285 RESID 22 (E): CB 29.712 29.712 29.060 0.652 RESID 22 (E): H 8.768 8.768 8.782 -0.014 RESID 23 (T): N 112.402 112.402 112.817 -0.415 RESID 23 (T): HA 4.045 4.045 4.107 -0.062 RESID 23 (T): CA 65.526 65.526 64.414 1.112 RESID 23 (T): CB 68.434 68.434 69.070 -0.636 RESID 23 (T): H 8.031 8.031 8.082 -0.051 RESID 24 (S): N 113.712 113.712 113.547 0.165 RESID 24 (S): HA 4.327 4.327 4.545 -0.218 RESID 24 (S): CA 59.046 59.046 58.631 0.415 RESID 24 (S): CB 65.024 65.024 66.049 -1.025 RESID 24 (S): H 7.503 7.503 7.646 -0.143 RESID 25 (G): N 111.227 111.227 111.181 0.046 RESID 25 (G): CA 45.627 45.627 45.926 -0.299 RESID 25 (G): H 8.304 8.304 8.162 0.142 RESID 26 (Y): N 117.907 117.907 117.602 0.305 RESID 26 (Y): HA 5.387 5.387 4.652 0.735 RESID 26 (Y): CA 55.006 55.006 59.118 -4.112 RESID 26 (Y): CB 40.743 40.743 40.290 0.453 RESID 26 (Y): H 7.951 7.951 7.120 0.831 RESID 27 (Y): N 116.474 116.474 116.673 -0.199 RESID 27 (Y): HA 5.358 5.358 5.403 -0.045 RESID 27 (Y): CA 58.243 58.243 57.132 1.111 RESID 27 (Y): CB 41.412 41.412 41.496 -0.084 RESID 27 (Y): H 9.253 9.253 9.560 -0.307 RESID 28 (Y): N 122.756 122.756 122.344 0.412 RESID 28 (Y): HA 4.778 4.778 4.474 0.304 RESID 28 (Y): CA 56.983 56.983 55.594 1.389 RESID 28 (Y): CB 41.995 41.995 41.804 0.191 RESID 28 (Y): H 9.686 9.686 9.525 0.161 RESID 29 (D): N 125.994 125.994 126.212 -0.218 RESID 29 (D): HA 4.752 4.752 4.003 0.749 RESID 29 (D): CA 49.202 49.202 49.733 -0.531 RESID 29 (D): CB 42.165 42.165 41.427 0.738 RESID 29 (D): H 7.954 7.954 7.912 0.042 RESID 30 (P): HA 4.070 4.070 3.939 0.131 RESID 30 (P): CA 63.608 63.608 63.840 -0.232 RESID 30 (P): CB 32.592 32.592 31.669 0.923 RESID 31 (Q): N 115.244 115.244 117.924 -2.680 RESID 31 (Q): HA 4.232 4.232 4.147 0.085 RESID 31 (Q): CA 58.517 58.517 58.066 0.450 RESID 31 (Q): CB 29.305 29.305 29.276 0.029 RESID 31 (Q): H 7.989 7.989 8.137 -0.148 RESID 32 (T): N 104.641 104.641 106.591 -1.950 RESID 32 (T): HA 4.332 4.332 4.563 -0.231 RESID 32 (T): CA 61.768 61.768 62.376 -0.607 RESID 32 (T): CB 71.212 71.212 71.439 -0.227 RESID 32 (T): H 6.765 6.765 8.073 -1.308 RESID 33 (G): N 111.318 111.318 110.123 1.195 RESID 33 (G): CA 45.527 45.527 44.909 0.618 RESID 33 (G): H 8.439 8.439 8.003 0.436 RESID 34 (L): N 118.537 118.537 119.357 -0.820 RESID 34 (L): HA 4.601 4.601 4.483 0.118 RESID 34 (L): CA 54.021 54.021 55.223 -1.202 RESID 34 (L): CB 44.529 44.529 42.708 1.821 RESID 34 (L): H 7.422 7.422 6.965 0.457 RESID 35 (Y): N 116.166 116.166 115.593 0.573 RESID 35 (Y): HA 5.522 5.522 5.400 0.122 RESID 35 (Y): CA 57.246 57.246 56.831 0.415 RESID 35 (Y): CB 40.876 40.876 42.741 -1.865 RESID 35 (Y): H 8.692 8.692 8.996 -0.304 RESID 36 (Y): N 121.442 121.442 119.556 1.886 RESID 36 (Y): HA 4.956 4.956 4.836 0.120 RESID 36 (Y): CA 56.977 56.977 57.315 -0.338 RESID 36 (Y): CB 42.714 42.714 42.294 0.420 RESID 36 (Y): H 9.745 9.745 9.723 0.022 RESID 37 (D): N 127.129 127.129 126.022 1.107 RESID 37 (D): HA 5.241 5.241 4.891 0.350 RESID 37 (D): CA 49.282 49.282 50.429 -1.147 RESID 37 (D): CB 42.859 42.859 44.083 -1.224 RESID 37 (D): H 8.029 8.029 7.857 0.172 RESID 38 (P): HA 4.079 4.079 4.435 -0.356 RESID 38 (P): CA 63.729 63.729 64.971 -1.242 RESID 38 (P): CB 32.488 32.488 32.191 0.297 RESID 39 (N): N 115.838 115.838 115.699 0.139 RESID 39 (N): HA 4.678 4.678 4.703 -0.025 RESID 39 (N): CA 55.719 55.719 53.590 2.129 RESID 39 (N): CB 38.987 38.987 39.849 -0.862 RESID 39 (N): H 8.232 8.232 8.509 -0.277 RESID 40 (S): N 112.476 112.476 115.699 -3.223 RESID 40 (S): HA 4.346 4.346 4.541 -0.195 RESID 40 (S): CA 58.832 58.832 56.840 1.992 RESID 40 (S): CB 64.576 64.576 63.954 0.622 RESID 40 (S): H 7.371 7.371 7.671 -0.300 RESID 41 (Q): N 114.329 114.329 122.958 -8.629 RESID 41 (Q): HA 3.780 3.780 3.779 0.001 RESID 41 (Q): CA 58.162 58.162 56.051 2.111 RESID 41 (Q): CB 25.977 25.977 28.780 -2.803 RESID 41 (Q): H 8.203 8.203 8.614 -0.411 RESID 42 (Y): N 115.202 115.202 117.978 -2.776 RESID 42 (Y): HA 5.521 5.521 4.791 0.730 RESID 42 (Y): CA 56.636 56.636 57.936 -1.300 RESID 42 (Y): CB 40.381 40.381 37.048 3.333 RESID 42 (Y): H 7.621 7.621 7.444 0.177 RESID 43 (Y): N 118.608 118.608 123.666 -5.058 RESID 43 (Y): HA 5.695 5.695 4.848 0.847 RESID 43 (Y): CA 57.321 57.321 59.212 -1.891 RESID 43 (Y): CB 41.858 41.858 39.852 2.006 RESID 43 (Y): H 9.724 9.724 9.396 0.328 RESID 44 (Y): N 121.727 121.727 121.258 0.469 RESID 44 (Y): HA 5.182 5.182 4.835 0.347 RESID 44 (Y): CA 56.548 56.548 56.373 0.175 RESID 44 (Y): CB 42.263 42.263 42.195 0.068 RESID 44 (Y): H 9.594 9.594 9.448 0.146 RESID 45 (N): N 125.423 125.423 124.691 0.732 RESID 45 (N): HA 5.005 5.005 4.870 0.135 RESID 45 (N): CA 50.920 50.920 50.353 0.567 RESID 45 (N): CB 39.271 39.271 38.263 1.008 RESID 45 (N): H 8.244 8.244 8.356 -0.112 RESID 46 (A): N 126.039 126.039 125.966 0.073 RESID 46 (A): HA 3.777 3.777 3.599 0.178 RESID 46 (A): CA 53.773 53.773 54.761 -0.988 RESID 46 (A): CB 19.155 19.155 18.475 0.680 RESID 46 (A): H 8.974 8.974 8.591 0.383 RESID 47 (Q): N 116.850 116.850 118.483 -1.633 RESID 47 (Q): HA 4.294 4.294 4.060 0.234 RESID 47 (Q): CA 58.628 58.628 58.311 0.317 RESID 47 (Q): CB 28.523 28.523 28.928 -0.405 RESID 47 (Q): H 8.349 8.349 8.693 -0.344 RESID 48 (S): N 111.872 111.872 110.925 0.947 RESID 48 (S): HA 4.474 4.474 4.627 -0.153 RESID 48 (S): CA 57.580 57.580 57.849 -0.269 RESID 48 (S): CB 64.262 64.262 64.857 -0.595 RESID 48 (S): H 7.544 7.544 7.551 -0.007 RESID 49 (Q): N 118.063 118.063 117.606 0.457 RESID 49 (Q): HA 3.721 3.721 3.593 0.128 RESID 49 (Q): CA 57.175 57.175 57.162 0.013 RESID 49 (Q): CB 25.933 25.933 26.697 -0.764 RESID 49 (Q): H 7.969 7.969 7.624 0.345 RESID 50 (Q): N 116.254 116.254 116.343 -0.089 RESID 50 (Q): HA 4.819 4.819 4.584 0.235 RESID 50 (Q): CA 54.501 54.501 53.475 1.026 RESID 50 (Q): CB 33.410 33.410 32.735 0.675 RESID 50 (Q): H 7.180 7.180 7.379 -0.199 RESID 51 (Y): N 121.463 121.463 118.843 2.620 RESID 51 (Y): HA 5.680 5.680 5.520 0.160 RESID 51 (Y): CA 58.170 58.170 57.101 1.069 RESID 51 (Y): CB 40.066 40.066 41.795 -1.729 RESID 51 (Y): H 8.931 8.931 8.589 0.342 RESID 52 (L): N 122.429 122.429 120.936 1.493 RESID 52 (L): HA 5.548 5.548 5.488 0.060 RESID 52 (L): CA 54.433 54.433 53.235 1.198 RESID 52 (L): CB 48.049 48.049 46.655 1.394 RESID 52 (L): H 9.726 9.726 9.025 0.701 RESID 53 (Y): N 117.639 117.639 115.101 2.538 RESID 53 (Y): HA 5.877 5.877 5.451 0.426 RESID 53 (Y): CA 55.717 55.717 55.392 0.324 RESID 53 (Y): CB 42.127 42.127 41.814 0.313 RESID 53 (Y): H 9.533 9.533 9.142 0.391 RESID 54 (W): N 122.206 122.206 124.114 -1.908 RESID 54 (W): HA 4.506 4.506 4.794 -0.288 RESID 54 (W): CA 56.813 56.813 56.499 0.314 RESID 54 (W): CB 30.348 30.348 31.436 -1.088 RESID 54 (W): H 9.253 9.253 9.221 0.032 RESID 55 (D): N 128.978 128.978 122.753 6.225 RESID 55 (D): HA 4.695 4.695 4.619 0.076 RESID 55 (D): CA 51.883 51.883 52.352 -0.469 RESID 55 (D): CB 42.843 42.843 43.841 -0.998 RESID 55 (D): H 8.031 8.031 6.824 1.206 RESID 56 (G): N 111.521 111.521 107.904 3.617 RESID 56 (G): CA 46.775 46.775 45.404 1.371 RESID 56 (G): H 8.548 8.548 8.271 0.277 RESID 57 (E): N 120.202 120.202 119.300 0.902 RESID 57 (E): HA 4.293 4.293 4.177 0.116 RESID 57 (E): CA 58.318 58.318 58.337 -0.019 RESID 57 (E): CB 29.883 29.883 29.531 0.352 RESID 57 (E): H 8.188 8.188 8.514 -0.326 RESID 58 (R): N 116.912 116.912 117.047 -0.135 RESID 58 (R): HA 4.131 4.131 4.319 -0.188 RESID 58 (R): CA 56.442 56.442 55.595 0.847 RESID 58 (R): CB 31.887 31.887 30.725 1.162 RESID 58 (R): H 7.636 7.636 7.715 -0.079 RESID 59 (R): N 116.563 116.563 117.409 -0.846 RESID 59 (R): HA 3.237 3.237 3.446 -0.209 RESID 59 (R): CA 56.732 56.732 56.745 -0.013 RESID 59 (R): CB 26.634 26.634 27.313 -0.679 RESID 59 (R): H 7.878 7.878 7.591 0.287 RESID 60 (T): N 109.170 109.170 109.446 -0.276 RESID 60 (T): HA 4.516 4.516 4.352 0.164 RESID 60 (T): CA 60.050 60.050 58.914 1.136 RESID 60 (T): CB 69.758 69.758 70.933 -1.175 RESID 60 (T): H 6.591 6.591 6.677 -0.086 RESID 61 (Y): N 120.491 120.491 122.596 -2.105 RESID 61 (Y): HA 5.075 5.075 4.805 0.270 RESID 61 (Y): CA 57.393 57.393 57.892 -0.499 RESID 61 (Y): CB 40.381 40.381 38.552 1.829 RESID 61 (Y): H 7.474 7.474 7.850 -0.376 RESID 62 (V): N 123.115 123.115 117.887 5.228 RESID 62 (V): HA 4.644 4.644 4.614 0.030 RESID 62 (V): CA 58.610 58.610 57.408 1.202 RESID 62 (V): CB 34.418 34.418 33.723 0.695 RESID 62 (V): H 9.176 9.176 8.867 0.309 RESID 63 (P): HA 4.764 4.764 4.655 0.109 RESID 63 (P): CA 63.641 63.641 62.674 0.967 RESID 63 (P): CB 32.558 32.558 31.426 1.132 RESID 64 (A): N 126.032 126.032 127.336 -1.304 RESID 64 (A): HA 4.645 4.645 4.456 0.189 RESID 64 (A): CA 52.126 52.126 52.860 -0.734 RESID 64 (A): CB 19.752 19.752 19.132 0.620 RESID 64 (A): H 8.708 8.708 8.482 0.226 RESID 65 (L): N 120.884 120.884 119.456 1.428 RESID 65 (L): HA 4.491 4.491 4.117 0.374 RESID 65 (L): CA 55.656 55.656 56.950 -1.294 RESID 65 (L): CB 42.638 42.638 40.820 1.818 RESID 65 (L): H 8.469 8.469 8.172 0.297 RESID 66 (E): N 115.912 115.912 117.602 -1.690 RESID 66 (E): HA 4.546 4.546 4.314 0.232 RESID 66 (E): CA 55.780 55.780 56.684 -0.904 RESID 66 (E): CB 33.027 33.027 30.073 2.954 RESID 66 (E): H 8.328 8.328 8.597 -0.269 RESID 67 (Q): N 120.380 120.380 115.809 4.571 RESID 67 (Q): HA 4.482 4.482 4.097 0.385 RESID 67 (Q): CA 55.771 55.771 55.993 -0.223 RESID 67 (Q): CB 29.740 29.740 28.434 1.306 RESID 67 (Q): H 8.478 8.478 8.485 -0.007 RESID 68 (S): N 116.287 116.287 113.108 3.179 RESID 68 (S): HA 4.575 4.575 4.054 0.521 RESID 68 (S): CA 58.309 58.309 58.903 -0.594 RESID 68 (S): CB 64.119 64.119 62.784 1.335 RESID 68 (S): H 8.370 8.370 8.676 -0.306 RESID 69 (A): N 125.968 125.968 123.697 2.271 RESID 69 (A): HA 4.443 4.443 4.165 0.278 RESID 69 (A): CA 52.982 52.982 52.786 0.196 RESID 69 (A): CB 19.365 19.365 18.700 0.665 RESID 69 (A): H 8.533 8.533 8.380 0.153 RESID 70 (D): N 118.262 118.262 122.714 -4.452 RESID 70 (D): HA 4.682 4.682 4.770 -0.088 RESID 70 (D): CA 54.469 54.469 54.178 0.291 RESID 70 (D): CB 41.379 41.379 42.138 -0.759 RESID 70 (D): H 8.300 8.300 8.404 -0.104 RESID 71 (G): N 108.495 108.495 108.380 0.115 RESID 71 (G): CA 45.822 45.822 44.704 1.118 RESID 71 (G): H 8.291 8.291 8.348 -0.057 RESID 72 (H): N 118.240 118.240 121.162 -2.922 RESID 72 (H): HA 4.767 4.767 4.540 0.227 RESID 72 (H): CA 55.846 55.846 56.607 -0.761 RESID 72 (H): CB 29.363 29.363 29.561 -0.199 RESID 72 (H): H 8.354 8.354 8.655 -0.301 RESID 73 (K): N 121.591 121.591 125.274 -3.683 RESID 73 (K): HA 4.443 4.443 4.559 -0.116 RESID 73 (K): CA 56.601 56.601 55.338 1.263 RESID 73 (K): CB 33.133 33.133 34.896 -1.763 RESID 73 (K): H 8.457 8.457 7.911 0.546 RESID 74 (E): N 122.169 122.169 120.598 1.571 RESID 74 (E): HA 4.494 4.494 4.636 -0.142 RESID 74 (E): CA 56.565 56.565 55.432 1.133 RESID 74 (E): CB 30.327 30.327 31.875 -1.548 RESID 74 (E): H 8.669 8.669 8.476 0.193 RESID 75 (T): N 114.560 114.560 116.096 -1.536 RESID 75 (T): HA 4.463 4.463 4.215 0.248 RESID 75 (T): CA 61.998 61.998 64.449 -2.451 RESID 75 (T): CB 69.901 69.901 68.880 1.021 RESID 75 (T): H 8.313 8.313 8.501 -0.188 RESID 76 (G): N 110.986 110.986 108.254 2.732 RESID 76 (G): CA 45.394 45.394 44.632 0.762 RESID 76 (G): H 8.493 8.493 7.808 0.685 RESID 77 (A): N 123.316 123.316 123.648 -0.332 RESID 77 (A): HA 4.634 4.634 4.019 0.615 RESID 77 (A): CA 50.611 50.611 51.788 -1.177 RESID 77 (A): CB 18.471 18.471 17.136 1.335 RESID 77 (A): H 8.025 8.025 7.745 0.280 RESID 78 (P): HA 4.728 4.728 4.429 0.299 RESID 78 (P): CA 62.969 62.969 62.669 0.301 RESID 79 (S): N 116.876 116.876 113.475 3.401 RESID 79 (S): HA 4.543 4.543 4.608 -0.065 RESID 79 (S): CA 58.548 58.548 57.994 0.554 RESID 79 (S): CB 63.972 63.972 63.591 0.381 RESID 79 (S): H 8.627 8.627 8.259 0.368 RESID 80 (K): N 122.282 122.282 117.985 4.297 RESID 80 (K): HA 4.397 4.397 4.506 -0.109 RESID 80 (K): CA 56.628 56.628 56.405 0.223 RESID 80 (K): CB 33.268 33.268 33.294 -0.026 RESID 80 (K): H 8.359 8.359 7.838 0.521 RESID 81 (E): N 121.390 121.390 118.942 2.448 RESID 81 (E): HA 4.387 4.387 4.561 -0.174 RESID 81 (E): CA 56.773 56.773 56.209 0.564 RESID 81 (E): CB 30.374 30.374 30.623 -0.249 RESID 81 (E): H 8.521 8.521 8.432 0.089 RESID 82 (G): N 109.657 109.657 109.319 0.338 RESID 82 (G): CA 45.733 45.733 45.791 -0.058 RESID 82 (G): H 8.491 8.491 7.895 0.596 RESID 83 (K): N 120.424 120.424 124.560 -4.136 RESID 83 (K): HA 4.395 4.395 4.582 -0.187 RESID 83 (K): CA 56.900 56.900 55.559 1.341 RESID 83 (K): CB 33.222 33.222 30.437 2.785 RESID 83 (K): H 8.237 8.237 8.628 -0.391 RESID 84 (E): N 120.758 120.758 120.957 -0.199 RESID 84 (E): HA 4.378 4.378 4.063 0.315 RESID 84 (E): CA 56.735 56.735 58.962 -2.227 RESID 84 (E): CB 30.602 30.602 28.981 1.621 RESID 84 (E): H 8.571 8.571 8.132 0.439 RESID 85 (K): N 122.155 122.155 118.288 3.867 RESID 85 (K): HA 4.411 4.411 4.414 -0.003 RESID 85 (K): CA 56.321 56.321 54.862 1.459 RESID 85 (K): CB 33.193 33.193 32.291 0.902 RESID 85 (K): H 8.558 8.558 8.132 0.426 RESID 86 (K): N 122.185 122.185 118.637 3.548 RESID 86 (K): HA 4.372 4.372 3.980 0.392 RESID 86 (K): CA 56.669 56.669 57.425 -0.756 RESID 86 (K): CB 33.268 33.268 30.113 3.155 RESID 86 (K): H 8.397 8.397 8.285 0.112 RESID 87 (E): N 124.443 124.443 109.218 15.225 RESID 87 (E): HA 4.524 4.524 3.822 0.702 RESID 87 (E): CA 58.257 58.257 58.129 0.128 RESID 87 (E): CB 33.559 33.559 27.146 6.413 RESID 87 (E): H 8.175 8.175 8.666 -0.491 RESID 89 (H): HA 4.787 4.787 4.243 0.544 RESID 89 (H): CA 55.754 55.754 56.639 -0.885 RESID 89 (H): CB 30.327 30.327 27.482 2.845 RESID 90 (K): N 122.178 122.178 120.294 1.884 RESID 90 (K): HA 4.397 4.397 3.905 0.492 RESID 90 (K): CA 56.597 56.597 57.416 -0.819 RESID 90 (K): CB 33.222 33.222 31.789 1.433 RESID 90 (K): H 8.335 8.335 8.475 -0.140 RESID 91 (T): N 121.268 121.268 111.834 9.434 RESID 91 (T): HA 4.453 4.453 4.398 0.055 RESID 91 (T): CA 61.956 61.956 60.420 1.536 RESID 91 (T): CB 69.916 69.916 70.678 -0.762 RESID 91 (T): H 8.047 8.047 8.051 -0.004 N HA C CA CB H RESID 6 (S): 2.333 0.314 ----- 0.237 1.007 0.114 RESID 7 (Y): 4.046 0.390 ----- -0.353 0.789 -0.068 RESID 8 (S): 0.081 0.500 ----- -0.718 2.363 0.699 RESID 9 (Q): -0.078 0.669 ----- -2.340 2.314 -0.365 RESID 10 (Y): 3.439 0.141 ----- 0.851 -0.673 0.572 RESID 11 (P): ----- 0.007 ----- -0.492 -0.554 ----- RESID 12 (V): 1.691 -0.302 ----- 1.142 1.786 -0.338 RESID 13 (P): ----- -0.557 ----- 1.031 -0.080 ----- RESID 14 (D): 1.173 0.134 ----- -0.390 -2.909 0.010 RESID 15 (V): -4.812 0.114 ----- -0.568 -0.632 -0.175 RESID 16 (S): 1.380 0.102 ----- -0.029 0.124 0.168 RESID 17 (T): -3.552 0.076 ----- 0.445 0.875 0.175 RESID 18 (Y): -0.608 0.502 ----- -2.701 -1.453 -0.267 RESID 19 (Q): 0.069 0.279 ----- -0.332 -0.232 0.816 RESID 20 (Y): 3.120 -0.515 ----- 1.616 -0.985 0.674 RESID 21 (D): 4.116 0.003 ----- -0.991 -0.024 0.329 RESID 22 (E): 1.667 -0.019 ----- 0.285 0.652 -0.014 RESID 23 (T): -0.415 -0.062 ----- 1.112 -0.636 -0.051 RESID 24 (S): 0.165 -0.218 ----- 0.415 -1.025 -0.143 RESID 25 (G): 0.046 ----- ----- -0.299 ----- 0.142 RESID 26 (Y): 0.305 0.735 ----- -4.112 0.453 0.831 RESID 27 (Y): -0.199 -0.045 ----- 1.111 -0.084 -0.307 RESID 28 (Y): 0.412 0.304 ----- 1.389 0.191 0.161 RESID 29 (D): -0.218 0.749 ----- -0.531 0.738 0.042 RESID 30 (P): ----- 0.131 ----- -0.232 0.923 ----- RESID 31 (Q): -2.680 0.085 ----- 0.450 0.029 -0.148 RESID 32 (T): -1.950 -0.231 ----- -0.607 -0.227 -1.308 RESID 33 (G): 1.195 ----- ----- 0.618 ----- 0.436 RESID 34 (L): -0.820 0.118 ----- -1.202 1.821 0.457 RESID 35 (Y): 0.573 0.122 ----- 0.415 -1.865 -0.304 RESID 36 (Y): 1.886 0.120 ----- -0.338 0.420 0.022 RESID 37 (D): 1.107 0.350 ----- -1.147 -1.224 0.172 RESID 38 (P): ----- -0.356 ----- -1.242 0.297 ----- RESID 39 (N): 0.139 -0.025 ----- 2.129 -0.862 -0.277 RESID 40 (S): -3.223 -0.195 ----- 1.992 0.622 -0.300 RESID 41 (Q): -8.629 0.001 ----- 2.111 -2.803 -0.411 RESID 42 (Y): -2.776 0.730 ----- -1.300 3.333 0.177 RESID 43 (Y): -5.058 0.847 ----- -1.891 2.006 0.328 RESID 44 (Y): 0.469 0.347 ----- 0.175 0.068 0.146 RESID 45 (N): 0.732 0.135 ----- 0.567 1.008 -0.112 RESID 46 (A): 0.073 0.178 ----- -0.988 0.680 0.383 RESID 47 (Q): -1.633 0.234 ----- 0.317 -0.405 -0.344 RESID 48 (S): 0.947 -0.153 ----- -0.269 -0.595 -0.007 RESID 49 (Q): 0.457 0.128 ----- 0.013 -0.764 0.345 RESID 50 (Q): -0.089 0.235 ----- 1.026 0.675 -0.199 RESID 51 (Y): 2.620 0.160 ----- 1.069 -1.729 0.342 RESID 52 (L): 1.493 0.060 ----- 1.198 1.394 0.701 RESID 53 (Y): 2.538 0.426 ----- 0.324 0.313 0.391 RESID 54 (W): -1.908 -0.288 ----- 0.314 -1.088 0.032 RESID 55 (D): 6.225 0.076 ----- -0.469 -0.998 1.206 RESID 56 (G): 3.617 ----- ----- 1.371 ----- 0.277 RESID 57 (E): 0.902 0.116 ----- -0.019 0.352 -0.326 RESID 58 (R): -0.135 -0.188 ----- 0.847 1.162 -0.079 RESID 59 (R): -0.846 -0.209 ----- -0.013 -0.679 0.287 RESID 60 (T): -0.276 0.164 ----- 1.136 -1.175 -0.086 RESID 61 (Y): -2.105 0.270 ----- -0.499 1.829 -0.376 RESID 62 (V): 5.228 0.030 ----- 1.202 0.695 0.309 RESID 63 (P): ----- 0.109 ----- 0.967 1.132 ----- RESID 64 (A): -1.304 0.189 ----- -0.734 0.620 0.226 RESID 65 (L): 1.428 0.374 ----- -1.294 1.818 0.297 RESID 66 (E): -1.690 0.232 ----- -0.904 2.954 -0.269 RESID 67 (Q): 4.571 0.385 ----- -0.223 1.306 -0.007 RESID 68 (S): 3.179 0.521 ----- -0.594 1.335 -0.306 RESID 69 (A): 2.271 0.278 ----- 0.196 0.665 0.153 RESID 70 (D): -4.452 -0.088 ----- 0.291 -0.759 -0.104 RESID 71 (G): 0.115 ----- ----- 1.118 ----- -0.057 RESID 72 (H): -2.922 0.227 ----- -0.761 -0.199 -0.301 RESID 73 (K): -3.683 -0.116 ----- 1.263 -1.763 0.546 RESID 74 (E): 1.571 -0.142 ----- 1.133 -1.548 0.193 RESID 75 (T): -1.536 0.248 ----- -2.451 1.021 -0.188 RESID 76 (G): 2.732 ----- ----- 0.762 ----- 0.685 RESID 77 (A): -0.332 0.615 ----- -1.177 1.335 0.280 RESID 78 (P): ----- 0.299 ----- 0.301 ----- ----- RESID 79 (S): 3.401 -0.065 ----- 0.554 0.381 0.368 RESID 80 (K): 4.297 -0.109 ----- 0.223 -0.026 0.521 RESID 81 (E): 2.448 -0.174 ----- 0.564 -0.249 0.089 RESID 82 (G): 0.338 ----- ----- -0.058 ----- 0.596 RESID 83 (K): -4.136 -0.187 ----- 1.341 2.785 -0.391 RESID 84 (E): -0.199 0.315 ----- -2.227 1.621 0.439 RESID 85 (K): 3.867 -0.003 ----- 1.459 0.902 0.426 RESID 86 (K): 3.548 0.392 ----- -0.756 3.155 0.112 RESID 87 (E): 15.225 0.702 ----- 0.128 6.413 -0.491 RESID 89 (H): ----- 0.544 ----- -0.885 2.845 ----- RESID 90 (K): 1.884 0.492 ----- -0.819 1.433 -0.140 RESID 91 (T): 9.434 0.055 ----- 1.536 -0.762 -0.004 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 79 Average Difference: -0.658 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 80 Average Difference: -0.152 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 86 Average Difference: -0.092 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 79 Average Difference: -0.435 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 79 Average Difference: -0.092 +/- 0.385 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 124.219 -0.930 RESID 5 (E): HA 4.534 4.534 4.304 0.230 RESID 5 (E): CA 63.240 63.240 57.158 6.082 RESID 5 (E): CB 32.225 32.225 29.981 2.244 RESID 5 (E): H 8.538 8.538 8.713 -0.175 RESID 6 (S): N 115.506 115.506 115.449 0.057 RESID 6 (S): HA 4.552 4.552 4.144 0.408 RESID 6 (S): CA 58.231 58.231 58.769 -0.538 RESID 6 (S): CB 64.028 64.028 62.401 1.627 RESID 6 (S): H 8.435 8.435 8.379 0.056 RESID 7 (Y): N 121.104 121.104 121.279 -0.175 RESID 7 (Y): HA 4.742 4.742 4.668 0.074 RESID 7 (Y): CA 57.611 57.611 58.079 -0.468 RESID 7 (Y): CB 39.176 39.176 41.461 -2.285 RESID 7 (Y): H 8.137 8.137 8.087 0.050 RESID 8 (S): N 116.875 116.875 117.790 -0.915 RESID 8 (S): HA 4.539 4.539 4.744 -0.205 RESID 8 (S): CA 58.327 58.327 57.546 0.781 RESID 8 (S): CB 63.958 63.958 63.401 0.557 RESID 8 (S): H 8.364 8.364 8.640 -0.276 RESID 9 (Q): N 120.999 120.999 119.810 1.189 RESID 9 (Q): HA 4.443 4.443 4.538 -0.095 RESID 9 (Q): CA 56.678 56.678 56.108 0.570 RESID 9 (Q): CB 30.372 30.372 29.821 0.551 RESID 9 (Q): H 8.414 8.414 7.948 0.466 RESID 10 (Y): N 121.815 121.815 118.770 3.045 RESID 10 (Y): HA 4.974 4.974 5.000 -0.026 RESID 10 (Y): CA 56.383 56.383 56.201 0.182 RESID 10 (Y): CB 40.009 40.009 40.010 -0.001 RESID 10 (Y): H 8.549 8.549 8.895 -0.346 RESID 11 (P): HA 4.616 4.616 4.610 0.006 RESID 11 (P): CA 61.999 61.999 62.898 -0.899 RESID 11 (P): CB 32.203 32.203 32.502 -0.299 RESID 12 (V): N 120.450 120.450 119.233 1.217 RESID 12 (V): HA 3.800 3.800 4.098 -0.298 RESID 12 (V): CA 60.457 60.457 60.007 0.450 RESID 12 (V): CB 32.251 32.251 31.650 0.601 RESID 12 (V): H 8.074 8.074 8.330 -0.256 RESID 13 (P): HA 4.018 4.018 4.460 -0.442 RESID 13 (P): CA 63.180 63.180 62.614 0.566 RESID 13 (P): CB 32.632 32.632 32.971 -0.339 RESID 14 (D): N 120.579 120.579 117.060 3.519 RESID 14 (D): HA 4.711 4.711 4.561 0.150 RESID 14 (D): CA 52.074 52.074 52.965 -0.891 RESID 14 (D): CB 41.050 41.050 43.599 -2.549 RESID 14 (D): H 8.148 8.148 7.992 0.156 RESID 15 (V): N 120.884 120.884 124.680 -3.796 RESID 15 (V): HA 2.170 2.170 2.143 0.027 RESID 15 (V): CA 62.769 62.769 64.011 -1.242 RESID 15 (V): CB 30.897 30.897 31.340 -0.443 RESID 15 (V): H 8.161 8.161 8.189 -0.028 RESID 16 (S): N 116.885 116.885 114.286 2.599 RESID 16 (S): HA 4.294 4.294 4.176 0.118 RESID 16 (S): CA 61.011 61.011 60.007 1.004 RESID 16 (S): CB 63.004 63.004 62.728 0.276 RESID 16 (S): H 8.139 8.139 8.238 -0.099 RESID 17 (T): N 110.397 110.397 112.165 -1.768 RESID 17 (T): HA 4.558 4.558 4.384 0.174 RESID 17 (T): CA 61.987 61.987 62.407 -0.420 RESID 17 (T): CB 70.459 70.459 69.747 0.712 RESID 17 (T): H 7.549 7.549 7.261 0.288 RESID 18 (Y): N 120.956 120.956 122.097 -1.141 RESID 18 (Y): HA 5.168 5.168 4.900 0.268 RESID 18 (Y): CA 54.823 54.823 55.956 -1.133 RESID 18 (Y): CB 37.740 37.740 39.963 -2.223 RESID 18 (Y): H 7.365 7.365 7.382 -0.017 RESID 19 (Q): N 119.670 119.670 119.619 0.051 RESID 19 (Q): HA 5.052 5.052 4.792 0.260 RESID 19 (Q): CA 54.386 54.386 54.413 -0.027 RESID 19 (Q): CB 31.447 31.447 31.571 -0.124 RESID 19 (Q): H 9.372 9.372 8.703 0.669 RESID 20 (Y): N 126.395 126.395 127.262 -0.867 RESID 20 (Y): HA 4.102 4.102 4.081 0.021 RESID 20 (Y): CA 59.374 59.374 59.504 -0.130 RESID 20 (Y): CB 39.026 39.026 38.834 0.192 RESID 20 (Y): H 9.433 9.433 8.935 0.498 RESID 21 (D): N 128.962 128.962 127.997 0.965 RESID 21 (D): HA 4.880 4.880 4.889 -0.009 RESID 21 (D): CA 52.333 52.333 53.325 -0.992 RESID 21 (D): CB 42.332 42.332 42.127 0.205 RESID 21 (D): H 8.128 8.128 7.551 0.577 RESID 22 (E): N 124.636 124.636 123.195 1.441 RESID 22 (E): HA 3.798 3.798 3.949 -0.151 RESID 22 (E): CA 58.633 58.633 58.570 0.063 RESID 22 (E): CB 29.712 29.712 29.054 0.658 RESID 22 (E): H 8.768 8.768 8.901 -0.133 RESID 23 (T): N 112.402 112.402 112.901 -0.499 RESID 23 (T): HA 4.045 4.045 4.138 -0.093 RESID 23 (T): CA 65.526 65.526 64.187 1.339 RESID 23 (T): CB 68.434 68.434 69.166 -0.732 RESID 23 (T): H 8.031 8.031 7.875 0.156 RESID 24 (S): N 113.712 113.712 113.192 0.520 RESID 24 (S): HA 4.327 4.327 4.634 -0.307 RESID 24 (S): CA 59.046 59.046 58.389 0.657 RESID 24 (S): CB 65.024 65.024 66.183 -1.159 RESID 24 (S): H 7.503 7.503 7.898 -0.395 RESID 25 (G): N 111.227 111.227 110.132 1.095 RESID 25 (G): CA 45.627 45.627 45.511 0.116 RESID 25 (G): H 8.304 8.304 8.283 0.021 RESID 26 (Y): N 117.907 117.907 118.873 -0.966 RESID 26 (Y): HA 5.387 5.387 4.912 0.475 RESID 26 (Y): CA 55.006 55.006 56.745 -1.739 RESID 26 (Y): CB 40.743 40.743 40.456 0.287 RESID 26 (Y): H 7.951 7.951 7.334 0.617 RESID 27 (Y): N 116.474 116.474 119.998 -3.524 RESID 27 (Y): HA 5.358 5.358 4.851 0.507 RESID 27 (Y): CA 58.243 58.243 58.987 -0.744 RESID 27 (Y): CB 41.412 41.412 39.919 1.493 RESID 27 (Y): H 9.253 9.253 9.425 -0.172 RESID 28 (Y): N 122.756 122.756 123.434 -0.678 RESID 28 (Y): HA 4.778 4.778 4.152 0.626 RESID 28 (Y): CA 56.983 56.983 55.643 1.340 RESID 28 (Y): CB 41.995 41.995 41.037 0.958 RESID 28 (Y): H 9.686 9.686 9.317 0.369 RESID 29 (D): N 125.994 125.994 127.535 -1.541 RESID 29 (D): HA 4.752 4.752 4.569 0.183 RESID 29 (D): CA 49.202 49.202 51.222 -2.020 RESID 29 (D): CB 42.165 42.165 40.567 1.598 RESID 29 (D): H 7.954 7.954 8.024 -0.070 RESID 30 (P): HA 4.070 4.070 3.930 0.140 RESID 30 (P): CA 63.608 63.608 64.646 -1.038 RESID 30 (P): CB 32.592 32.592 31.476 1.116 RESID 31 (Q): N 115.244 115.244 117.930 -2.686 RESID 31 (Q): HA 4.232 4.232 4.164 0.068 RESID 31 (Q): CA 58.517 58.517 57.880 0.637 RESID 31 (Q): CB 29.305 29.305 29.254 0.051 RESID 31 (Q): H 7.989 7.989 8.224 -0.235 RESID 32 (T): N 104.641 104.641 107.308 -2.667 RESID 32 (T): HA 4.332 4.332 4.467 -0.135 RESID 32 (T): CA 61.768 61.768 61.795 -0.027 RESID 32 (T): CB 71.212 71.212 71.400 -0.188 RESID 32 (T): H 6.765 6.765 7.477 -0.712 RESID 33 (G): N 111.318 111.318 110.719 0.599 RESID 33 (G): CA 45.527 45.527 45.601 -0.074 RESID 33 (G): H 8.439 8.439 8.344 0.095 RESID 34 (L): N 118.537 118.537 119.479 -0.942 RESID 34 (L): HA 4.601 4.601 4.642 -0.041 RESID 34 (L): CA 54.021 54.021 52.812 1.209 RESID 34 (L): CB 44.529 44.529 41.831 2.698 RESID 34 (L): H 7.422 7.422 7.304 0.118 RESID 35 (Y): N 116.166 116.166 116.538 -0.372 RESID 35 (Y): HA 5.522 5.522 5.141 0.381 RESID 35 (Y): CA 57.246 57.246 57.300 -0.054 RESID 35 (Y): CB 40.876 40.876 41.444 -0.568 RESID 35 (Y): H 8.692 8.692 8.561 0.131 RESID 36 (Y): N 121.442 121.442 124.721 -3.279 RESID 36 (Y): HA 4.956 4.956 4.380 0.577 RESID 36 (Y): CA 56.977 56.977 58.101 -1.124 RESID 36 (Y): CB 42.714 42.714 41.304 1.409 RESID 36 (Y): H 9.745 9.745 8.778 0.967 RESID 37 (D): N 127.129 127.129 122.945 4.184 RESID 37 (D): HA 5.241 5.241 4.935 0.306 RESID 37 (D): CA 49.282 49.282 49.496 -0.214 RESID 37 (D): CB 42.859 42.859 43.947 -1.089 RESID 37 (D): H 8.029 8.029 7.087 0.942 RESID 38 (P): HA 4.079 4.079 4.432 -0.353 RESID 38 (P): CA 63.729 63.729 64.142 -0.413 RESID 38 (P): CB 32.488 32.488 32.489 -0.001 RESID 39 (N): N 115.838 115.838 116.846 -1.008 RESID 39 (N): HA 4.678 4.678 4.589 0.089 RESID 39 (N): CA 55.719 55.719 54.709 1.010 RESID 39 (N): CB 38.987 38.987 40.399 -1.412 RESID 39 (N): H 8.232 8.232 8.790 -0.558 RESID 40 (S): N 112.476 112.476 115.878 -3.402 RESID 40 (S): HA 4.346 4.346 4.553 -0.207 RESID 40 (S): CA 58.832 58.832 56.935 1.897 RESID 40 (S): CB 64.576 64.576 63.687 0.889 RESID 40 (S): H 7.371 7.371 8.018 -0.647 RESID 41 (Q): N 114.329 114.329 122.078 -7.749 RESID 41 (Q): HA 3.780 3.780 3.586 0.194 RESID 41 (Q): CA 58.162 58.162 56.603 1.559 RESID 41 (Q): CB 25.977 25.977 28.596 -2.619 RESID 41 (Q): H 8.203 8.203 8.570 -0.367 RESID 42 (Y): N 115.202 115.202 118.584 -3.382 RESID 42 (Y): HA 5.521 5.521 4.740 0.781 RESID 42 (Y): CA 56.636 56.636 56.792 -0.156 RESID 42 (Y): CB 40.381 40.381 36.555 3.826 RESID 42 (Y): H 7.621 7.621 7.537 0.084 RESID 43 (Y): N 118.608 118.608 124.895 -6.287 RESID 43 (Y): HA 5.695 5.695 4.668 1.027 RESID 43 (Y): CA 57.321 57.321 59.544 -2.223 RESID 43 (Y): CB 41.858 41.858 39.825 2.033 RESID 43 (Y): H 9.724 9.724 9.225 0.499 RESID 44 (Y): N 121.727 121.727 123.293 -1.566 RESID 44 (Y): HA 5.182 5.182 4.620 0.562 RESID 44 (Y): CA 56.548 56.548 55.524 1.024 RESID 44 (Y): CB 42.263 42.263 39.688 2.575 RESID 44 (Y): H 9.594 9.594 9.398 0.196 RESID 45 (N): N 125.423 125.423 127.418 -1.995 RESID 45 (N): HA 5.005 5.005 4.727 0.278 RESID 45 (N): CA 50.920 50.920 50.458 0.462 RESID 45 (N): CB 39.271 39.271 38.040 1.231 RESID 45 (N): H 8.244 8.244 9.003 -0.759 RESID 46 (A): N 126.039 126.039 126.478 -0.439 RESID 46 (A): HA 3.777 3.777 3.367 0.410 RESID 46 (A): CA 53.773 53.773 54.494 -0.721 RESID 46 (A): CB 19.155 19.155 18.114 1.040 RESID 46 (A): H 8.974 8.974 7.582 1.392 RESID 47 (Q): N 116.850 116.850 118.630 -1.780 RESID 47 (Q): HA 4.294 4.294 4.056 0.238 RESID 47 (Q): CA 58.628 58.628 58.309 0.319 RESID 47 (Q): CB 28.523 28.523 28.966 -0.443 RESID 47 (Q): H 8.349 8.349 8.578 -0.229 RESID 48 (S): N 111.872 111.872 110.859 1.013 RESID 48 (S): HA 4.474 4.474 4.713 -0.239 RESID 48 (S): CA 57.580 57.580 57.980 -0.400 RESID 48 (S): CB 64.262 64.262 64.670 -0.408 RESID 48 (S): H 7.544 7.544 7.644 -0.100 RESID 49 (Q): N 118.063 118.063 117.767 0.296 RESID 49 (Q): HA 3.721 3.721 4.049 -0.328 RESID 49 (Q): CA 57.175 57.175 57.586 -0.411 RESID 49 (Q): CB 25.933 25.933 27.175 -1.242 RESID 49 (Q): H 7.969 7.969 7.936 0.033 RESID 50 (Q): N 116.254 116.254 116.012 0.242 RESID 50 (Q): HA 4.819 4.819 4.584 0.235 RESID 50 (Q): CA 54.501 54.501 55.224 -0.723 RESID 50 (Q): CB 33.410 33.410 30.257 3.153 RESID 50 (Q): H 7.180 7.180 7.454 -0.274 RESID 51 (Y): N 121.463 121.463 119.848 1.615 RESID 51 (Y): HA 5.680 5.680 5.706 -0.026 RESID 51 (Y): CA 58.170 58.170 56.913 1.257 RESID 51 (Y): CB 40.066 40.066 40.511 -0.445 RESID 51 (Y): H 8.931 8.931 8.732 0.199 RESID 52 (L): N 122.429 122.429 123.599 -1.170 RESID 52 (L): HA 5.548 5.548 5.529 0.019 RESID 52 (L): CA 54.433 54.433 53.379 1.054 RESID 52 (L): CB 48.049 48.049 46.399 1.650 RESID 52 (L): H 9.726 9.726 8.799 0.927 RESID 53 (Y): N 117.639 117.639 114.936 2.703 RESID 53 (Y): HA 5.877 5.877 5.556 0.321 RESID 53 (Y): CA 55.717 55.717 55.421 0.296 RESID 53 (Y): CB 42.127 42.127 41.935 0.192 RESID 53 (Y): H 9.533 9.533 9.240 0.293 RESID 54 (W): N 122.206 122.206 124.859 -2.653 RESID 54 (W): HA 4.506 4.506 4.225 0.281 RESID 54 (W): CA 56.813 56.813 57.238 -0.425 RESID 54 (W): CB 30.348 30.348 30.133 0.215 RESID 54 (W): H 9.253 9.253 9.360 -0.107 RESID 55 (D): N 128.978 128.978 128.350 0.628 RESID 55 (D): HA 4.695 4.695 4.588 0.107 RESID 55 (D): CA 51.883 51.883 52.409 -0.526 RESID 55 (D): CB 42.843 42.843 41.164 1.679 RESID 55 (D): H 8.031 8.031 7.557 0.474 RESID 56 (G): N 111.521 111.521 111.087 0.434 RESID 56 (G): CA 46.775 46.775 46.328 0.447 RESID 56 (G): H 8.548 8.548 8.222 0.326 RESID 57 (E): N 120.202 120.202 119.281 0.921 RESID 57 (E): HA 4.293 4.293 4.040 0.253 RESID 57 (E): CA 58.318 58.318 58.230 0.088 RESID 57 (E): CB 29.883 29.883 29.941 -0.058 RESID 57 (E): H 8.188 8.188 7.843 0.345 RESID 58 (R): N 116.912 116.912 115.468 1.444 RESID 58 (R): HA 4.131 4.131 4.468 -0.337 RESID 58 (R): CA 56.442 56.442 55.192 1.250 RESID 58 (R): CB 31.887 31.887 31.538 0.349 RESID 58 (R): H 7.636 7.636 7.784 -0.148 RESID 59 (R): N 116.563 116.563 117.313 -0.750 RESID 59 (R): HA 3.237 3.237 3.480 -0.243 RESID 59 (R): CA 56.732 56.732 57.111 -0.379 RESID 59 (R): CB 26.634 26.634 27.312 -0.678 RESID 59 (R): H 7.878 7.878 7.700 0.178 RESID 60 (T): N 109.170 109.170 111.094 -1.924 RESID 60 (T): HA 4.516 4.516 4.961 -0.445 RESID 60 (T): CA 60.050 60.050 59.699 0.351 RESID 60 (T): CB 69.758 69.758 71.091 -1.333 RESID 60 (T): H 6.591 6.591 6.880 -0.289 RESID 61 (Y): N 120.491 120.491 120.504 -0.013 RESID 61 (Y): HA 5.075 5.075 5.165 -0.090 RESID 61 (Y): CA 57.393 57.393 56.302 1.091 RESID 61 (Y): CB 40.381 40.381 40.131 0.250 RESID 61 (Y): H 7.474 7.474 8.466 -0.992 RESID 62 (V): N 123.115 123.115 118.132 4.983 RESID 62 (V): HA 4.644 4.644 4.749 -0.105 RESID 62 (V): CA 58.610 58.610 58.010 0.600 RESID 62 (V): CB 34.418 34.418 34.184 0.234 RESID 62 (V): H 9.176 9.176 8.762 0.414 RESID 63 (P): HA 4.764 4.764 4.744 0.020 RESID 63 (P): CA 63.641 63.641 62.565 1.076 RESID 63 (P): CB 32.558 32.558 32.072 0.486 RESID 64 (A): N 126.032 126.032 125.692 0.340 RESID 64 (A): HA 4.645 4.645 4.735 -0.090 RESID 64 (A): CA 52.126 52.126 51.127 0.999 RESID 64 (A): CB 19.752 19.752 19.961 -0.209 RESID 64 (A): H 8.708 8.708 8.792 -0.084 RESID 65 (L): N 120.884 120.884 119.633 1.251 RESID 65 (L): HA 4.491 4.491 4.117 0.374 RESID 65 (L): CA 55.656 55.656 56.687 -1.031 RESID 65 (L): CB 42.638 42.638 42.145 0.493 RESID 65 (L): H 8.469 8.469 8.162 0.307 RESID 66 (E): N 115.912 115.912 113.184 2.728 RESID 66 (E): HA 4.546 4.546 4.623 -0.077 RESID 66 (E): CA 55.780 55.780 56.020 -0.240 RESID 66 (E): CB 33.027 33.027 32.513 0.514 RESID 66 (E): H 8.328 8.328 7.913 0.414 RESID 67 (Q): N 120.380 120.380 119.748 0.632 RESID 67 (Q): HA 4.482 4.482 4.616 -0.134 RESID 67 (Q): CA 55.771 55.771 55.862 -0.091 RESID 67 (Q): CB 29.740 29.740 30.994 -1.254 RESID 67 (Q): H 8.478 8.478 8.821 -0.343 RESID 68 (S): N 116.287 116.287 114.502 1.785 RESID 68 (S): HA 4.575 4.575 4.725 -0.150 RESID 68 (S): CA 58.309 58.309 57.312 0.997 RESID 68 (S): CB 64.119 64.119 63.407 0.712 RESID 68 (S): H 8.370 8.370 8.060 0.310 RESID 69 (A): N 125.968 125.968 127.636 -1.668 RESID 69 (A): HA 4.443 4.443 3.987 0.456 RESID 69 (A): CA 52.982 52.982 52.995 -0.014 RESID 69 (A): CB 19.365 19.365 18.664 0.701 RESID 69 (A): H 8.533 8.533 8.162 0.371 RESID 70 (D): N 118.262 118.262 121.871 -3.609 RESID 70 (D): HA 4.682 4.682 5.059 -0.377 RESID 70 (D): CA 54.469 54.469 53.880 0.589 RESID 70 (D): CB 41.379 41.379 42.094 -0.715 RESID 70 (D): H 8.300 8.300 8.437 -0.137 RESID 71 (G): N 108.495 108.495 114.751 -6.256 RESID 71 (G): CA 45.822 45.822 45.556 0.266 RESID 71 (G): H 8.291 8.291 8.066 0.225 RESID 72 (H): N 118.240 118.240 118.739 -0.499 RESID 72 (H): HA 4.767 4.767 4.408 0.359 RESID 72 (H): CA 55.846 55.846 56.964 -1.118 RESID 72 (H): CB 29.363 29.363 29.214 0.149 RESID 72 (H): H 8.354 8.354 8.849 -0.495 RESID 73 (K): N 121.591 121.591 119.901 1.690 RESID 73 (K): HA 4.443 4.443 4.075 0.368 RESID 73 (K): CA 56.601 56.601 55.073 1.528 RESID 73 (K): CB 33.133 33.133 33.187 -0.054 RESID 73 (K): H 8.457 8.457 7.465 0.992 RESID 74 (E): N 122.169 122.169 119.694 2.475 RESID 74 (E): HA 4.494 4.494 4.188 0.306 RESID 74 (E): CA 56.565 56.565 56.854 -0.289 RESID 74 (E): CB 30.327 30.327 29.955 0.372 RESID 74 (E): H 8.669 8.669 8.442 0.227 RESID 75 (T): N 114.560 114.560 111.943 2.617 RESID 75 (T): HA 4.463 4.463 4.014 0.449 RESID 75 (T): CA 61.998 61.998 63.681 -1.683 RESID 75 (T): CB 69.901 69.901 69.084 0.817 RESID 75 (T): H 8.313 8.313 8.303 0.010 RESID 76 (G): N 110.986 110.986 104.646 6.340 RESID 76 (G): CA 45.394 45.394 44.813 0.581 RESID 76 (G): H 8.493 8.493 7.441 1.052 RESID 77 (A): N 123.316 123.316 120.094 3.222 RESID 77 (A): HA 4.634 4.634 4.833 -0.199 RESID 77 (A): CA 50.611 50.611 50.143 0.468 RESID 77 (A): CB 18.471 18.471 20.650 -2.179 RESID 77 (A): H 8.025 8.025 7.649 0.376 RESID 78 (P): HA 4.728 4.728 4.399 0.329 RESID 78 (P): CA 62.969 62.969 63.503 -0.534 RESID 79 (S): N 116.876 116.876 116.810 0.066 RESID 79 (S): HA 4.543 4.543 4.558 -0.015 RESID 79 (S): CA 58.548 58.548 58.341 0.207 RESID 79 (S): CB 63.972 63.972 64.200 -0.228 RESID 79 (S): H 8.627 8.627 8.031 0.596 RESID 80 (K): N 122.282 122.282 120.257 2.025 RESID 80 (K): HA 4.397 4.397 4.421 -0.024 RESID 80 (K): CA 56.628 56.628 56.616 0.012 RESID 80 (K): CB 33.268 33.268 33.498 -0.230 RESID 80 (K): H 8.359 8.359 8.138 0.221 RESID 81 (E): N 121.390 121.390 120.639 0.751 RESID 81 (E): HA 4.387 4.387 4.486 -0.099 RESID 81 (E): CA 56.773 56.773 55.385 1.388 RESID 81 (E): CB 30.374 30.374 29.399 0.975 RESID 81 (E): H 8.521 8.521 7.997 0.524 RESID 82 (G): N 109.657 109.657 115.347 -5.690 RESID 82 (G): CA 45.733 45.733 45.619 0.114 RESID 82 (G): H 8.491 8.491 8.738 -0.247 RESID 83 (K): N 120.424 120.424 123.255 -2.831 RESID 83 (K): HA 4.395 4.395 4.093 0.302 RESID 83 (K): CA 56.900 56.900 57.311 -0.411 RESID 83 (K): CB 33.222 33.222 32.292 0.930 RESID 83 (K): H 8.237 8.237 8.216 0.021 RESID 84 (E): N 120.758 120.758 118.833 1.925 RESID 84 (E): HA 4.378 4.378 4.060 0.318 RESID 84 (E): CA 56.735 56.735 58.631 -1.896 RESID 84 (E): CB 30.602 30.602 29.235 1.367 RESID 84 (E): H 8.571 8.571 8.144 0.427 RESID 85 (K): N 122.155 122.155 117.195 4.960 RESID 85 (K): HA 4.411 4.411 4.482 -0.071 RESID 85 (K): CA 56.321 56.321 55.022 1.299 RESID 85 (K): CB 33.193 33.193 34.069 -0.876 RESID 85 (K): H 8.558 8.558 7.574 0.984 RESID 86 (K): N 122.185 122.185 117.456 4.729 RESID 86 (K): HA 4.372 4.372 3.983 0.389 RESID 86 (K): CA 56.669 56.669 57.283 -0.614 RESID 86 (K): CB 33.268 33.268 31.686 1.582 RESID 86 (K): H 8.397 8.397 7.550 0.847 RESID 87 (E): N 124.443 124.443 122.214 2.229 RESID 87 (E): HA 4.524 4.524 4.369 0.155 RESID 87 (E): CA 58.257 58.257 57.478 0.779 RESID 87 (E): CB 33.559 33.559 29.994 3.565 RESID 87 (E): H 8.175 8.175 8.560 -0.385 RESID 89 (H): HA 4.787 4.787 4.447 0.340 RESID 89 (H): CA 55.754 55.754 56.818 -1.063 RESID 89 (H): CB 30.327 30.327 28.694 1.633 RESID 90 (K): N 122.178 122.178 119.941 2.237 RESID 90 (K): HA 4.397 4.397 4.477 -0.080 RESID 90 (K): CA 56.597 56.597 56.268 0.329 RESID 90 (K): CB 33.222 33.222 33.206 0.016 RESID 90 (K): H 8.335 8.335 8.044 0.291 RESID 91 (T): N 121.268 121.268 114.422 6.846 RESID 91 (T): HA 4.453 4.453 4.625 -0.172 RESID 91 (T): CA 61.956 61.956 61.867 0.089 RESID 91 (T): CB 69.916 69.916 69.722 0.195 RESID 91 (T): H 8.047 8.047 7.778 0.269 N HA C CA CB H RESID 6 (S): 0.057 0.408 ----- -0.538 1.627 0.056 RESID 7 (Y): -0.175 0.074 ----- -0.468 -2.285 0.050 RESID 8 (S): -0.915 -0.205 ----- 0.781 0.557 -0.276 RESID 9 (Q): 1.189 -0.095 ----- 0.570 0.551 0.466 RESID 10 (Y): 3.045 -0.026 ----- 0.182 -0.001 -0.346 RESID 11 (P): ----- 0.006 ----- -0.899 -0.299 ----- RESID 12 (V): 1.217 -0.298 ----- 0.450 0.601 -0.256 RESID 13 (P): ----- -0.442 ----- 0.566 -0.339 ----- RESID 14 (D): 3.519 0.150 ----- -0.891 -2.549 0.156 RESID 15 (V): -3.796 0.027 ----- -1.242 -0.443 -0.028 RESID 16 (S): 2.599 0.118 ----- 1.004 0.276 -0.099 RESID 17 (T): -1.768 0.174 ----- -0.420 0.712 0.288 RESID 18 (Y): -1.141 0.268 ----- -1.133 -2.223 -0.017 RESID 19 (Q): 0.051 0.260 ----- -0.027 -0.124 0.669 RESID 20 (Y): -0.867 0.021 ----- -0.130 0.192 0.498 RESID 21 (D): 0.965 -0.009 ----- -0.992 0.205 0.577 RESID 22 (E): 1.441 -0.151 ----- 0.063 0.658 -0.133 RESID 23 (T): -0.499 -0.093 ----- 1.339 -0.732 0.156 RESID 24 (S): 0.520 -0.307 ----- 0.657 -1.159 -0.395 RESID 25 (G): 1.095 ----- ----- 0.116 ----- 0.021 RESID 26 (Y): -0.966 0.475 ----- -1.739 0.287 0.617 RESID 27 (Y): -3.524 0.507 ----- -0.744 1.493 -0.172 RESID 28 (Y): -0.678 0.626 ----- 1.340 0.958 0.369 RESID 29 (D): -1.541 0.183 ----- -2.020 1.598 -0.070 RESID 30 (P): ----- 0.140 ----- -1.038 1.116 ----- RESID 31 (Q): -2.686 0.068 ----- 0.637 0.051 -0.235 RESID 32 (T): -2.667 -0.135 ----- -0.027 -0.188 -0.712 RESID 33 (G): 0.599 ----- ----- -0.074 ----- 0.095 RESID 34 (L): -0.942 -0.041 ----- 1.209 2.698 0.118 RESID 35 (Y): -0.372 0.381 ----- -0.054 -0.568 0.131 RESID 36 (Y): -3.279 0.577 ----- -1.124 1.409 0.967 RESID 37 (D): 4.184 0.306 ----- -0.214 -1.089 0.942 RESID 38 (P): ----- -0.353 ----- -0.413 -0.001 ----- RESID 39 (N): -1.008 0.089 ----- 1.010 -1.412 -0.558 RESID 40 (S): -3.402 -0.207 ----- 1.897 0.889 -0.647 RESID 41 (Q): -7.749 0.194 ----- 1.559 -2.619 -0.367 RESID 42 (Y): -3.382 0.781 ----- -0.156 3.826 0.084 RESID 43 (Y): -6.287 1.027 ----- -2.223 2.033 0.499 RESID 44 (Y): -1.566 0.562 ----- 1.024 2.575 0.196 RESID 45 (N): -1.995 0.278 ----- 0.462 1.231 -0.759 RESID 46 (A): -0.439 0.410 ----- -0.721 1.040 1.392 RESID 47 (Q): -1.780 0.238 ----- 0.319 -0.443 -0.229 RESID 48 (S): 1.013 -0.239 ----- -0.400 -0.408 -0.100 RESID 49 (Q): 0.296 -0.328 ----- -0.411 -1.242 0.033 RESID 50 (Q): 0.242 0.235 ----- -0.723 3.153 -0.274 RESID 51 (Y): 1.615 -0.026 ----- 1.257 -0.445 0.199 RESID 52 (L): -1.170 0.019 ----- 1.054 1.650 0.927 RESID 53 (Y): 2.703 0.321 ----- 0.296 0.192 0.293 RESID 54 (W): -2.653 0.281 ----- -0.425 0.215 -0.107 RESID 55 (D): 0.628 0.107 ----- -0.526 1.679 0.474 RESID 56 (G): 0.434 ----- ----- 0.447 ----- 0.326 RESID 57 (E): 0.921 0.253 ----- 0.088 -0.058 0.345 RESID 58 (R): 1.444 -0.337 ----- 1.250 0.349 -0.148 RESID 59 (R): -0.750 -0.243 ----- -0.379 -0.678 0.178 RESID 60 (T): -1.924 -0.445 ----- 0.351 -1.333 -0.289 RESID 61 (Y): -0.013 -0.090 ----- 1.091 0.250 -0.992 RESID 62 (V): 4.983 -0.105 ----- 0.600 0.234 0.414 RESID 63 (P): ----- 0.020 ----- 1.076 0.486 ----- RESID 64 (A): 0.340 -0.090 ----- 0.999 -0.209 -0.084 RESID 65 (L): 1.251 0.374 ----- -1.031 0.493 0.307 RESID 66 (E): 2.728 -0.077 ----- -0.240 0.514 0.414 RESID 67 (Q): 0.632 -0.134 ----- -0.091 -1.254 -0.343 RESID 68 (S): 1.785 -0.150 ----- 0.997 0.712 0.310 RESID 69 (A): -1.668 0.456 ----- -0.014 0.701 0.371 RESID 70 (D): -3.609 -0.377 ----- 0.589 -0.715 -0.137 RESID 71 (G): -6.256 ----- ----- 0.266 ----- 0.225 RESID 72 (H): -0.499 0.359 ----- -1.118 0.149 -0.495 RESID 73 (K): 1.690 0.368 ----- 1.528 -0.054 0.992 RESID 74 (E): 2.475 0.306 ----- -0.289 0.372 0.227 RESID 75 (T): 2.617 0.449 ----- -1.683 0.817 0.010 RESID 76 (G): 6.340 ----- ----- 0.581 ----- 1.052 RESID 77 (A): 3.222 -0.199 ----- 0.468 -2.179 0.376 RESID 78 (P): ----- 0.329 ----- -0.534 ----- ----- RESID 79 (S): 0.066 -0.015 ----- 0.207 -0.228 0.596 RESID 80 (K): 2.025 -0.024 ----- 0.012 -0.230 0.221 RESID 81 (E): 0.751 -0.099 ----- 1.388 0.975 0.524 RESID 82 (G): -5.690 ----- ----- 0.114 ----- -0.247 RESID 83 (K): -2.831 0.302 ----- -0.411 0.930 0.021 RESID 84 (E): 1.925 0.318 ----- -1.896 1.367 0.427 RESID 85 (K): 4.960 -0.071 ----- 1.299 -0.876 0.984 RESID 86 (K): 4.729 0.389 ----- -0.614 1.582 0.847 RESID 87 (E): 2.229 0.155 ----- 0.779 3.565 -0.385 RESID 89 (H): ----- 0.340 ----- -1.063 1.633 ----- RESID 90 (K): 2.237 -0.080 ----- 0.329 0.016 0.291 RESID 91 (T): 6.846 -0.172 ----- 0.089 0.195 0.269 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 79 Average Difference: -0.028 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 80 Average Difference: -0.104 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 86 Average Difference: -0.108 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 79 Average Difference: -0.312 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 79 Average Difference: -0.138 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 119.245 4.044 RESID 5 (E): HA 4.534 4.534 4.432 0.102 RESID 5 (E): CA 63.240 63.240 56.200 7.040 RESID 5 (E): CB 32.225 32.225 30.817 1.407 RESID 5 (E): H 8.538 8.538 8.739 -0.201 RESID 6 (S): N 115.506 115.506 114.904 0.602 RESID 6 (S): HA 4.552 4.552 4.236 0.316 RESID 6 (S): CA 58.231 58.231 58.805 -0.574 RESID 6 (S): CB 64.028 64.028 62.369 1.659 RESID 6 (S): H 8.435 8.435 8.417 0.018 RESID 7 (Y): N 121.104 121.104 121.528 -0.424 RESID 7 (Y): HA 4.742 4.742 4.413 0.329 RESID 7 (Y): CA 57.611 57.611 58.257 -0.645 RESID 7 (Y): CB 39.176 39.176 39.226 -0.050 RESID 7 (Y): H 8.137 8.137 8.126 0.011 RESID 8 (S): N 116.875 116.875 114.426 2.449 RESID 8 (S): HA 4.539 4.539 4.191 0.348 RESID 8 (S): CA 58.327 58.327 58.507 -0.180 RESID 8 (S): CB 63.958 63.958 62.901 1.057 RESID 8 (S): H 8.364 8.364 8.286 0.078 RESID 9 (Q): N 120.999 120.999 121.875 -0.876 RESID 9 (Q): HA 4.443 4.443 4.034 0.409 RESID 9 (Q): CA 56.678 56.678 58.263 -1.585 RESID 9 (Q): CB 30.372 30.372 29.282 1.090 RESID 9 (Q): H 8.414 8.414 8.393 0.021 RESID 10 (Y): N 121.815 121.815 117.449 4.366 RESID 10 (Y): HA 4.974 4.974 4.846 0.128 RESID 10 (Y): CA 56.383 56.383 55.971 0.412 RESID 10 (Y): CB 40.009 40.009 39.837 0.172 RESID 10 (Y): H 8.549 8.549 7.884 0.665 RESID 11 (P): HA 4.616 4.616 4.506 0.110 RESID 11 (P): CA 61.999 61.999 62.336 -0.337 RESID 11 (P): CB 32.203 32.203 32.807 -0.604 RESID 12 (V): N 120.450 120.450 119.066 1.384 RESID 12 (V): HA 3.800 3.800 4.292 -0.492 RESID 12 (V): CA 60.457 60.457 59.168 1.289 RESID 12 (V): CB 32.251 32.251 31.004 1.247 RESID 12 (V): H 8.074 8.074 8.279 -0.205 RESID 13 (P): HA 4.018 4.018 4.425 -0.407 RESID 13 (P): CA 63.180 63.180 62.684 0.496 RESID 13 (P): CB 32.632 32.632 32.924 -0.292 RESID 14 (D): N 120.579 120.579 119.070 1.509 RESID 14 (D): HA 4.711 4.711 4.537 0.174 RESID 14 (D): CA 52.074 52.074 53.240 -1.167 RESID 14 (D): CB 41.050 41.050 41.729 -0.679 RESID 14 (D): H 8.148 8.148 8.257 -0.109 RESID 15 (V): N 120.884 120.884 118.515 2.369 RESID 15 (V): HA 2.170 2.170 1.820 0.350 RESID 15 (V): CA 62.769 62.769 63.995 -1.226 RESID 15 (V): CB 30.897 30.897 30.789 0.108 RESID 15 (V): H 8.161 8.161 8.047 0.114 RESID 16 (S): N 116.885 116.885 115.863 1.022 RESID 16 (S): HA 4.294 4.294 4.260 0.034 RESID 16 (S): CA 61.011 61.011 60.505 0.506 RESID 16 (S): CB 63.004 63.004 62.796 0.208 RESID 16 (S): H 8.139 8.139 8.120 0.019 RESID 17 (T): N 110.397 110.397 109.162 1.235 RESID 17 (T): HA 4.558 4.558 4.308 0.250 RESID 17 (T): CA 61.987 61.987 61.956 0.030 RESID 17 (T): CB 70.459 70.459 69.183 1.276 RESID 17 (T): H 7.549 7.549 7.636 -0.087 RESID 18 (Y): N 120.956 120.956 122.564 -1.608 RESID 18 (Y): HA 5.168 5.168 4.588 0.580 RESID 18 (Y): CA 54.823 54.823 56.727 -1.904 RESID 18 (Y): CB 37.740 37.740 38.944 -1.204 RESID 18 (Y): H 7.365 7.365 7.559 -0.194 RESID 19 (Q): N 119.670 119.670 122.158 -2.488 RESID 19 (Q): HA 5.052 5.052 4.555 0.497 RESID 19 (Q): CA 54.386 54.386 54.599 -0.213 RESID 19 (Q): CB 31.447 31.447 29.294 2.153 RESID 19 (Q): H 9.372 9.372 8.875 0.497 RESID 20 (Y): N 126.395 126.395 128.875 -2.480 RESID 20 (Y): HA 4.102 4.102 4.240 -0.138 RESID 20 (Y): CA 59.374 59.374 59.635 -0.261 RESID 20 (Y): CB 39.026 39.026 38.900 0.126 RESID 20 (Y): H 9.433 9.433 8.674 0.759 RESID 21 (D): N 128.962 128.962 128.096 0.866 RESID 21 (D): HA 4.880 4.880 4.849 0.031 RESID 21 (D): CA 52.333 52.333 52.737 -0.404 RESID 21 (D): CB 42.332 42.332 41.388 0.944 RESID 21 (D): H 8.128 8.128 7.915 0.213 RESID 22 (E): N 124.636 124.636 124.167 0.469 RESID 22 (E): HA 3.798 3.798 3.511 0.287 RESID 22 (E): CA 58.633 58.633 58.989 -0.356 RESID 22 (E): CB 29.712 29.712 29.165 0.547 RESID 22 (E): H 8.768 8.768 8.607 0.161 RESID 23 (T): N 112.402 112.402 113.545 -1.143 RESID 23 (T): HA 4.045 4.045 4.043 0.002 RESID 23 (T): CA 65.526 65.526 64.397 1.129 RESID 23 (T): CB 68.434 68.434 68.867 -0.433 RESID 23 (T): H 8.031 8.031 7.838 0.193 RESID 24 (S): N 113.712 113.712 114.033 -0.321 RESID 24 (S): HA 4.327 4.327 4.505 -0.178 RESID 24 (S): CA 59.046 59.046 58.596 0.450 RESID 24 (S): CB 65.024 65.024 64.784 0.240 RESID 24 (S): H 7.503 7.503 7.660 -0.157 RESID 25 (G): N 111.227 111.227 110.645 0.582 RESID 25 (G): CA 45.627 45.627 45.457 0.170 RESID 25 (G): H 8.304 8.304 8.161 0.143 RESID 26 (Y): N 117.907 117.907 118.129 -0.222 RESID 26 (Y): HA 5.387 5.387 4.807 0.580 RESID 26 (Y): CA 55.006 55.006 57.384 -2.378 RESID 26 (Y): CB 40.743 40.743 42.475 -1.732 RESID 26 (Y): H 7.951 7.951 7.192 0.759 RESID 27 (Y): N 116.474 116.474 117.244 -0.770 RESID 27 (Y): HA 5.358 5.358 5.075 0.283 RESID 27 (Y): CA 58.243 58.243 57.358 0.884 RESID 27 (Y): CB 41.412 41.412 41.382 0.030 RESID 27 (Y): H 9.253 9.253 9.208 0.045 RESID 28 (Y): N 122.756 122.756 122.410 0.346 RESID 28 (Y): HA 4.778 4.778 4.397 0.381 RESID 28 (Y): CA 56.983 56.983 55.353 1.630 RESID 28 (Y): CB 41.995 41.995 41.991 0.004 RESID 28 (Y): H 9.686 9.686 9.275 0.411 RESID 29 (D): N 125.994 125.994 125.896 0.098 RESID 29 (D): HA 4.752 4.752 4.539 0.213 RESID 29 (D): CA 49.202 49.202 49.558 -0.356 RESID 29 (D): CB 42.165 42.165 41.577 0.588 RESID 29 (D): H 7.954 7.954 8.070 -0.116 RESID 30 (P): HA 4.070 4.070 3.972 0.098 RESID 30 (P): CA 63.608 63.608 64.121 -0.513 RESID 30 (P): CB 32.592 32.592 31.907 0.685 RESID 31 (Q): N 115.244 115.244 117.340 -2.096 RESID 31 (Q): HA 4.232 4.232 4.163 0.069 RESID 31 (Q): CA 58.517 58.517 57.763 0.754 RESID 31 (Q): CB 29.305 29.305 29.245 0.060 RESID 31 (Q): H 7.989 7.989 7.913 0.076 RESID 32 (T): N 104.641 104.641 107.946 -3.305 RESID 32 (T): HA 4.332 4.332 4.546 -0.214 RESID 32 (T): CA 61.768 61.768 62.257 -0.489 RESID 32 (T): CB 71.212 71.212 71.955 -0.743 RESID 32 (T): H 6.765 6.765 7.628 -0.863 RESID 33 (G): N 111.318 111.318 112.309 -0.991 RESID 33 (G): CA 45.527 45.527 45.386 0.141 RESID 33 (G): H 8.439 8.439 8.274 0.165 RESID 34 (L): N 118.537 118.537 117.479 1.058 RESID 34 (L): HA 4.601 4.601 4.964 -0.363 RESID 34 (L): CA 54.021 54.021 53.238 0.783 RESID 34 (L): CB 44.529 44.529 45.154 -0.625 RESID 34 (L): H 7.422 7.422 6.964 0.458 RESID 35 (Y): N 116.166 116.166 116.406 -0.240 RESID 35 (Y): HA 5.522 5.522 5.236 0.286 RESID 35 (Y): CA 57.246 57.246 57.098 0.148 RESID 35 (Y): CB 40.876 40.876 42.629 -1.753 RESID 35 (Y): H 8.692 8.692 8.956 -0.264 RESID 36 (Y): N 121.442 121.442 119.478 1.964 RESID 36 (Y): HA 4.956 4.956 4.619 0.337 RESID 36 (Y): CA 56.977 56.977 57.010 -0.033 RESID 36 (Y): CB 42.714 42.714 42.746 -0.032 RESID 36 (Y): H 9.745 9.745 9.442 0.303 RESID 37 (D): N 127.129 127.129 121.934 5.195 RESID 37 (D): HA 5.241 5.241 5.175 0.066 RESID 37 (D): CA 49.282 49.282 49.619 -0.337 RESID 37 (D): CB 42.859 42.859 44.434 -1.575 RESID 37 (D): H 8.029 8.029 7.407 0.622 RESID 38 (P): HA 4.079 4.079 4.404 -0.325 RESID 38 (P): CA 63.729 63.729 64.341 -0.612 RESID 38 (P): CB 32.488 32.488 32.592 -0.104 RESID 39 (N): N 115.838 115.838 116.459 -0.621 RESID 39 (N): HA 4.678 4.678 4.593 0.085 RESID 39 (N): CA 55.719 55.719 54.794 0.925 RESID 39 (N): CB 38.987 38.987 39.690 -0.703 RESID 39 (N): H 8.232 8.232 8.533 -0.301 RESID 40 (S): N 112.476 112.476 115.071 -2.595 RESID 40 (S): HA 4.346 4.346 4.726 -0.380 RESID 40 (S): CA 58.832 58.832 57.487 1.345 RESID 40 (S): CB 64.576 64.576 63.548 1.028 RESID 40 (S): H 7.371 7.371 8.135 -0.764 RESID 41 (Q): N 114.329 114.329 121.281 -6.952 RESID 41 (Q): HA 3.780 3.780 4.033 -0.253 RESID 41 (Q): CA 58.162 58.162 56.480 1.682 RESID 41 (Q): CB 25.977 25.977 28.777 -2.800 RESID 41 (Q): H 8.203 8.203 8.599 -0.396 RESID 42 (Y): N 115.202 115.202 118.105 -2.903 RESID 42 (Y): HA 5.521 5.521 4.796 0.725 RESID 42 (Y): CA 56.636 56.636 57.405 -0.769 RESID 42 (Y): CB 40.381 40.381 37.623 2.759 RESID 42 (Y): H 7.621 7.621 7.498 0.123 RESID 43 (Y): N 118.608 118.608 124.976 -6.368 RESID 43 (Y): HA 5.695 5.695 4.597 1.098 RESID 43 (Y): CA 57.321 57.321 59.311 -1.990 RESID 43 (Y): CB 41.858 41.858 39.092 2.766 RESID 43 (Y): H 9.724 9.724 8.971 0.753 RESID 44 (Y): N 121.727 121.727 125.095 -3.368 RESID 44 (Y): HA 5.182 5.182 4.864 0.318 RESID 44 (Y): CA 56.548 56.548 56.374 0.174 RESID 44 (Y): CB 42.263 42.263 39.545 2.718 RESID 44 (Y): H 9.594 9.594 9.062 0.532 RESID 45 (N): N 125.423 125.423 127.562 -2.139 RESID 45 (N): HA 5.005 5.005 4.692 0.313 RESID 45 (N): CA 50.920 50.920 50.898 0.022 RESID 45 (N): CB 39.271 39.271 38.105 1.166 RESID 45 (N): H 8.244 8.244 8.788 -0.544 RESID 46 (A): N 126.039 126.039 127.487 -1.448 RESID 46 (A): HA 3.777 3.777 3.444 0.333 RESID 46 (A): CA 53.773 53.773 54.849 -1.076 RESID 46 (A): CB 19.155 19.155 18.441 0.714 RESID 46 (A): H 8.974 8.974 8.016 0.958 RESID 47 (Q): N 116.850 116.850 118.919 -2.069 RESID 47 (Q): HA 4.294 4.294 4.041 0.253 RESID 47 (Q): CA 58.628 58.628 58.226 0.402 RESID 47 (Q): CB 28.523 28.523 28.985 -0.462 RESID 47 (Q): H 8.349 8.349 8.633 -0.284 RESID 48 (S): N 111.872 111.872 110.884 0.988 RESID 48 (S): HA 4.474 4.474 4.615 -0.141 RESID 48 (S): CA 57.580 57.580 57.720 -0.140 RESID 48 (S): CB 64.262 64.262 64.462 -0.200 RESID 48 (S): H 7.544 7.544 7.605 -0.061 RESID 49 (Q): N 118.063 118.063 117.332 0.731 RESID 49 (Q): HA 3.721 3.721 3.528 0.193 RESID 49 (Q): CA 57.175 57.175 57.028 0.147 RESID 49 (Q): CB 25.933 25.933 26.797 -0.864 RESID 49 (Q): H 7.969 7.969 7.741 0.228 RESID 50 (Q): N 116.254 116.254 116.911 -0.657 RESID 50 (Q): HA 4.819 4.819 4.620 0.199 RESID 50 (Q): CA 54.501 54.501 54.491 0.010 RESID 50 (Q): CB 33.410 33.410 31.500 1.910 RESID 50 (Q): H 7.180 7.180 7.481 -0.301 RESID 51 (Y): N 121.463 121.463 119.563 1.900 RESID 51 (Y): HA 5.680 5.680 5.812 -0.132 RESID 51 (Y): CA 58.170 58.170 56.673 1.497 RESID 51 (Y): CB 40.066 40.066 40.836 -0.770 RESID 51 (Y): H 8.931 8.931 8.651 0.280 RESID 52 (L): N 122.429 122.429 120.649 1.780 RESID 52 (L): HA 5.548 5.548 5.350 0.198 RESID 52 (L): CA 54.433 54.433 53.555 0.878 RESID 52 (L): CB 48.049 48.049 47.056 0.993 RESID 52 (L): H 9.726 9.726 9.136 0.590 RESID 53 (Y): N 117.639 117.639 114.805 2.834 RESID 53 (Y): HA 5.877 5.877 5.372 0.505 RESID 53 (Y): CA 55.717 55.717 55.698 0.019 RESID 53 (Y): CB 42.127 42.127 41.728 0.399 RESID 53 (Y): H 9.533 9.533 9.075 0.458 RESID 54 (W): N 122.206 122.206 125.000 -2.794 RESID 54 (W): HA 4.506 4.506 4.250 0.256 RESID 54 (W): CA 56.813 56.813 57.113 -0.300 RESID 54 (W): CB 30.348 30.348 30.095 0.253 RESID 54 (W): H 9.253 9.253 9.095 0.158 RESID 55 (D): N 128.978 128.978 128.338 0.640 RESID 55 (D): HA 4.695 4.695 4.717 -0.022 RESID 55 (D): CA 51.883 51.883 52.507 -0.624 RESID 55 (D): CB 42.843 42.843 40.377 2.466 RESID 55 (D): H 8.031 8.031 7.420 0.611 RESID 56 (G): N 111.521 111.521 109.576 1.945 RESID 56 (G): CA 46.775 46.775 46.196 0.580 RESID 56 (G): H 8.548 8.548 8.197 0.351 RESID 57 (E): N 120.202 120.202 119.025 1.177 RESID 57 (E): HA 4.293 4.293 4.082 0.211 RESID 57 (E): CA 58.318 58.318 58.165 0.153 RESID 57 (E): CB 29.883 29.883 29.525 0.358 RESID 57 (E): H 8.188 8.188 7.485 0.703 RESID 58 (R): N 116.912 116.912 115.690 1.222 RESID 58 (R): HA 4.131 4.131 4.448 -0.317 RESID 58 (R): CA 56.442 56.442 55.272 1.171 RESID 58 (R): CB 31.887 31.887 31.799 0.088 RESID 58 (R): H 7.636 7.636 7.712 -0.076 RESID 59 (R): N 116.563 116.563 117.870 -1.307 RESID 59 (R): HA 3.237 3.237 3.351 -0.114 RESID 59 (R): CA 56.732 56.732 56.710 0.022 RESID 59 (R): CB 26.634 26.634 27.828 -1.194 RESID 59 (R): H 7.878 7.878 7.678 0.200 RESID 60 (T): N 109.170 109.170 110.918 -1.748 RESID 60 (T): HA 4.516 4.516 4.253 0.263 RESID 60 (T): CA 60.050 60.050 59.813 0.237 RESID 60 (T): CB 69.758 69.758 71.194 -1.436 RESID 60 (T): H 6.591 6.591 6.714 -0.123 RESID 61 (Y): N 120.491 120.491 120.432 0.059 RESID 61 (Y): HA 5.075 5.075 5.085 -0.010 RESID 61 (Y): CA 57.393 57.393 56.218 1.175 RESID 61 (Y): CB 40.381 40.381 40.180 0.201 RESID 61 (Y): H 7.474 7.474 8.075 -0.601 RESID 62 (V): N 123.115 123.115 118.936 4.179 RESID 62 (V): HA 4.644 4.644 4.700 -0.056 RESID 62 (V): CA 58.610 58.610 57.962 0.648 RESID 62 (V): CB 34.418 34.418 34.408 0.010 RESID 62 (V): H 9.176 9.176 8.587 0.589 RESID 63 (P): HA 4.764 4.764 4.595 0.169 RESID 63 (P): CA 63.641 63.641 62.501 1.140 RESID 63 (P): CB 32.558 32.558 31.683 0.875 RESID 64 (A): N 126.032 126.032 128.621 -2.589 RESID 64 (A): HA 4.645 4.645 4.638 0.007 RESID 64 (A): CA 52.126 52.126 52.243 -0.117 RESID 64 (A): CB 19.752 19.752 19.017 0.735 RESID 64 (A): H 8.708 8.708 8.210 0.498 RESID 65 (L): N 120.884 120.884 117.255 3.629 RESID 65 (L): HA 4.491 4.491 4.056 0.435 RESID 65 (L): CA 55.656 55.656 56.486 -0.831 RESID 65 (L): CB 42.638 42.638 40.986 1.652 RESID 65 (L): H 8.469 8.469 7.985 0.484 RESID 66 (E): N 115.912 115.912 116.727 -0.815 RESID 66 (E): HA 4.546 4.546 4.186 0.360 RESID 66 (E): CA 55.780 55.780 56.536 -0.756 RESID 66 (E): CB 33.027 33.027 30.231 2.796 RESID 66 (E): H 8.328 8.328 7.984 0.344 RESID 67 (Q): N 120.380 120.380 119.400 0.980 RESID 67 (Q): HA 4.482 4.482 4.095 0.387 RESID 67 (Q): CA 55.771 55.771 56.897 -1.126 RESID 67 (Q): CB 29.740 29.740 27.448 2.292 RESID 67 (Q): H 8.478 8.478 8.519 -0.041 RESID 68 (S): N 116.287 116.287 117.317 -1.030 RESID 68 (S): HA 4.575 4.575 4.479 0.096 RESID 68 (S): CA 58.309 58.309 57.751 0.558 RESID 68 (S): CB 64.119 64.119 63.105 1.014 RESID 68 (S): H 8.370 8.370 8.091 0.279 RESID 69 (A): N 125.968 125.968 124.201 1.767 RESID 69 (A): HA 4.443 4.443 3.916 0.527 RESID 69 (A): CA 52.982 52.982 52.866 0.116 RESID 69 (A): CB 19.365 19.365 18.007 1.358 RESID 69 (A): H 8.533 8.533 7.979 0.554 RESID 70 (D): N 118.262 118.262 122.068 -3.806 RESID 70 (D): HA 4.682 4.682 4.636 0.046 RESID 70 (D): CA 54.469 54.469 52.571 1.898 RESID 70 (D): CB 41.379 41.379 40.230 1.149 RESID 70 (D): H 8.300 8.300 8.330 -0.030 RESID 71 (G): N 108.495 108.495 113.261 -4.766 RESID 71 (G): CA 45.822 45.822 45.991 -0.169 RESID 71 (G): H 8.291 8.291 7.994 0.297 RESID 72 (H): N 118.240 118.240 112.786 5.454 RESID 72 (H): HA 4.767 4.767 4.012 0.755 RESID 72 (H): CA 55.846 55.846 57.666 -1.820 RESID 72 (H): CB 29.363 29.363 27.850 1.513 RESID 72 (H): H 8.354 8.354 8.096 0.258 RESID 73 (K): N 121.591 121.591 121.164 0.427 RESID 73 (K): HA 4.443 4.443 4.465 -0.022 RESID 73 (K): CA 56.601 56.601 55.324 1.277 RESID 73 (K): CB 33.133 33.133 33.240 -0.107 RESID 73 (K): H 8.457 8.457 7.965 0.492 RESID 74 (E): N 122.169 122.169 128.229 -6.060 RESID 74 (E): HA 4.494 4.494 4.224 0.270 RESID 74 (E): CA 56.565 56.565 56.833 -0.268 RESID 74 (E): CB 30.327 30.327 28.753 1.574 RESID 74 (E): H 8.669 8.669 8.968 -0.299 RESID 75 (T): N 114.560 114.560 119.580 -5.020 RESID 75 (T): HA 4.463 4.463 3.917 0.546 RESID 75 (T): CA 61.998 61.998 64.669 -2.671 RESID 75 (T): CB 69.901 69.901 67.881 2.020 RESID 75 (T): H 8.313 8.313 8.621 -0.308 RESID 76 (G): N 110.986 110.986 111.542 -0.556 RESID 76 (G): CA 45.394 45.394 45.080 0.314 RESID 76 (G): H 8.493 8.493 8.069 0.424 RESID 77 (A): N 123.316 123.316 122.313 1.003 RESID 77 (A): HA 4.634 4.634 4.599 0.035 RESID 77 (A): CA 50.611 50.611 50.468 0.143 RESID 77 (A): CB 18.471 18.471 20.183 -1.712 RESID 77 (A): H 8.025 8.025 7.729 0.296 RESID 78 (P): HA 4.728 4.728 4.495 0.233 RESID 78 (P): CA 62.969 62.969 63.014 -0.045 RESID 79 (S): N 116.876 116.876 120.211 -3.335 RESID 79 (S): HA 4.543 4.543 4.610 -0.067 RESID 79 (S): CA 58.548 58.548 57.475 1.073 RESID 79 (S): CB 63.972 63.972 62.781 1.192 RESID 79 (S): H 8.627 8.627 8.227 0.400 RESID 80 (K): N 122.282 122.282 125.018 -2.736 RESID 80 (K): HA 4.397 4.397 4.422 -0.025 RESID 80 (K): CA 56.628 56.628 56.270 0.358 RESID 80 (K): CB 33.268 33.268 32.994 0.274 RESID 80 (K): H 8.359 8.359 8.231 0.128 RESID 81 (E): N 121.390 121.390 117.582 3.808 RESID 81 (E): HA 4.387 4.387 4.207 0.180 RESID 81 (E): CA 56.773 56.773 57.044 -0.271 RESID 81 (E): CB 30.374 30.374 28.766 1.608 RESID 81 (E): H 8.521 8.521 8.137 0.384 RESID 82 (G): N 109.657 109.657 111.593 -1.936 RESID 82 (G): CA 45.733 45.733 45.788 -0.055 RESID 82 (G): H 8.491 8.491 9.606 -1.115 RESID 83 (K): N 120.424 120.424 120.370 0.054 RESID 83 (K): HA 4.395 4.395 4.678 -0.283 RESID 83 (K): CA 56.900 56.900 55.989 0.912 RESID 83 (K): CB 33.222 33.222 33.642 -0.420 RESID 83 (K): H 8.237 8.237 8.310 -0.073 RESID 84 (E): N 120.758 120.758 118.730 2.028 RESID 84 (E): HA 4.378 4.378 4.245 0.133 RESID 84 (E): CA 56.735 56.735 58.861 -2.126 RESID 84 (E): CB 30.602 30.602 29.716 0.886 RESID 84 (E): H 8.571 8.571 8.554 0.017 RESID 85 (K): N 122.155 122.155 114.013 8.142 RESID 85 (K): HA 4.411 4.411 4.329 0.082 RESID 85 (K): CA 56.321 56.321 56.557 -0.236 RESID 85 (K): CB 33.193 33.193 33.209 -0.015 RESID 85 (K): H 8.558 8.558 7.949 0.609 RESID 86 (K): N 122.185 122.185 121.682 0.503 RESID 86 (K): HA 4.372 4.372 4.290 0.082 RESID 86 (K): CA 56.669 56.669 56.969 -0.300 RESID 86 (K): CB 33.268 33.268 32.827 0.441 RESID 86 (K): H 8.397 8.397 7.855 0.542 RESID 87 (E): N 124.443 124.443 116.014 8.429 RESID 87 (E): HA 4.524 4.524 4.187 0.337 RESID 87 (E): CA 58.257 58.257 57.615 0.642 RESID 87 (E): CB 33.559 33.559 27.560 5.999 RESID 87 (E): H 8.175 8.175 8.975 -0.800 RESID 89 (H): HA 4.787 4.787 4.650 0.137 RESID 89 (H): CA 55.754 55.754 56.909 -1.155 RESID 89 (H): CB 30.327 30.327 31.075 -0.748 RESID 90 (K): N 122.178 122.178 119.406 2.772 RESID 90 (K): HA 4.397 4.397 4.435 -0.038 RESID 90 (K): CA 56.597 56.597 56.742 -0.145 RESID 90 (K): CB 33.222 33.222 33.629 -0.407 RESID 90 (K): H 8.335 8.335 8.605 -0.270 RESID 91 (T): N 121.268 121.268 112.393 8.875 RESID 91 (T): HA 4.453 4.453 4.462 -0.009 RESID 91 (T): CA 61.956 61.956 62.268 -0.312 RESID 91 (T): CB 69.916 69.916 68.768 1.148 RESID 91 (T): H 8.047 8.047 7.878 0.169 N HA C CA CB H RESID 6 (S): 0.602 0.316 ----- -0.574 1.659 0.018 RESID 7 (Y): -0.424 0.329 ----- -0.645 -0.050 0.011 RESID 8 (S): 2.449 0.348 ----- -0.180 1.057 0.078 RESID 9 (Q): -0.876 0.409 ----- -1.585 1.090 0.021 RESID 10 (Y): 4.366 0.128 ----- 0.412 0.172 0.665 RESID 11 (P): ----- 0.110 ----- -0.337 -0.604 ----- RESID 12 (V): 1.384 -0.492 ----- 1.289 1.247 -0.205 RESID 13 (P): ----- -0.407 ----- 0.496 -0.292 ----- RESID 14 (D): 1.509 0.174 ----- -1.167 -0.679 -0.109 RESID 15 (V): 2.369 0.350 ----- -1.226 0.108 0.114 RESID 16 (S): 1.022 0.034 ----- 0.506 0.208 0.019 RESID 17 (T): 1.235 0.250 ----- 0.030 1.276 -0.087 RESID 18 (Y): -1.608 0.580 ----- -1.904 -1.204 -0.194 RESID 19 (Q): -2.488 0.497 ----- -0.213 2.153 0.497 RESID 20 (Y): -2.480 -0.138 ----- -0.261 0.126 0.759 RESID 21 (D): 0.866 0.031 ----- -0.404 0.944 0.213 RESID 22 (E): 0.469 0.287 ----- -0.356 0.547 0.161 RESID 23 (T): -1.143 0.002 ----- 1.129 -0.433 0.193 RESID 24 (S): -0.321 -0.178 ----- 0.450 0.240 -0.157 RESID 25 (G): 0.582 ----- ----- 0.170 ----- 0.143 RESID 26 (Y): -0.222 0.580 ----- -2.378 -1.732 0.759 RESID 27 (Y): -0.770 0.283 ----- 0.884 0.030 0.045 RESID 28 (Y): 0.346 0.381 ----- 1.630 0.004 0.411 RESID 29 (D): 0.098 0.213 ----- -0.356 0.588 -0.116 RESID 30 (P): ----- 0.098 ----- -0.513 0.685 ----- RESID 31 (Q): -2.096 0.069 ----- 0.754 0.060 0.076 RESID 32 (T): -3.305 -0.214 ----- -0.489 -0.743 -0.863 RESID 33 (G): -0.991 ----- ----- 0.141 ----- 0.165 RESID 34 (L): 1.058 -0.363 ----- 0.783 -0.625 0.458 RESID 35 (Y): -0.240 0.286 ----- 0.148 -1.753 -0.264 RESID 36 (Y): 1.964 0.337 ----- -0.033 -0.032 0.303 RESID 37 (D): 5.195 0.066 ----- -0.337 -1.575 0.622 RESID 38 (P): ----- -0.325 ----- -0.612 -0.104 ----- RESID 39 (N): -0.621 0.085 ----- 0.925 -0.703 -0.301 RESID 40 (S): -2.595 -0.380 ----- 1.345 1.028 -0.764 RESID 41 (Q): -6.952 -0.253 ----- 1.682 -2.800 -0.396 RESID 42 (Y): -2.903 0.725 ----- -0.769 2.759 0.123 RESID 43 (Y): -6.368 1.098 ----- -1.990 2.766 0.753 RESID 44 (Y): -3.368 0.318 ----- 0.174 2.718 0.532 RESID 45 (N): -2.139 0.313 ----- 0.022 1.166 -0.544 RESID 46 (A): -1.448 0.333 ----- -1.076 0.714 0.958 RESID 47 (Q): -2.069 0.253 ----- 0.402 -0.462 -0.284 RESID 48 (S): 0.988 -0.141 ----- -0.140 -0.200 -0.061 RESID 49 (Q): 0.731 0.193 ----- 0.147 -0.864 0.228 RESID 50 (Q): -0.657 0.199 ----- 0.010 1.910 -0.301 RESID 51 (Y): 1.900 -0.132 ----- 1.497 -0.770 0.280 RESID 52 (L): 1.780 0.198 ----- 0.878 0.993 0.590 RESID 53 (Y): 2.834 0.505 ----- 0.019 0.399 0.458 RESID 54 (W): -2.794 0.256 ----- -0.300 0.253 0.158 RESID 55 (D): 0.640 -0.022 ----- -0.624 2.466 0.611 RESID 56 (G): 1.945 ----- ----- 0.580 ----- 0.351 RESID 57 (E): 1.177 0.211 ----- 0.153 0.358 0.703 RESID 58 (R): 1.222 -0.317 ----- 1.171 0.088 -0.076 RESID 59 (R): -1.307 -0.114 ----- 0.022 -1.194 0.200 RESID 60 (T): -1.748 0.263 ----- 0.237 -1.436 -0.123 RESID 61 (Y): 0.059 -0.010 ----- 1.175 0.201 -0.601 RESID 62 (V): 4.179 -0.056 ----- 0.648 0.010 0.589 RESID 63 (P): ----- 0.169 ----- 1.140 0.875 ----- RESID 64 (A): -2.589 0.007 ----- -0.117 0.735 0.498 RESID 65 (L): 3.629 0.435 ----- -0.831 1.652 0.484 RESID 66 (E): -0.815 0.360 ----- -0.756 2.796 0.344 RESID 67 (Q): 0.980 0.387 ----- -1.126 2.292 -0.041 RESID 68 (S): -1.030 0.096 ----- 0.558 1.014 0.279 RESID 69 (A): 1.767 0.527 ----- 0.116 1.358 0.554 RESID 70 (D): -3.806 0.046 ----- 1.898 1.149 -0.030 RESID 71 (G): -4.766 ----- ----- -0.169 ----- 0.297 RESID 72 (H): 5.454 0.755 ----- -1.820 1.513 0.258 RESID 73 (K): 0.427 -0.022 ----- 1.277 -0.107 0.492 RESID 74 (E): -6.060 0.270 ----- -0.268 1.574 -0.299 RESID 75 (T): -5.020 0.546 ----- -2.671 2.020 -0.308 RESID 76 (G): -0.556 ----- ----- 0.314 ----- 0.424 RESID 77 (A): 1.003 0.035 ----- 0.143 -1.712 0.296 RESID 78 (P): ----- 0.233 ----- -0.045 ----- ----- RESID 79 (S): -3.335 -0.067 ----- 1.073 1.192 0.400 RESID 80 (K): -2.736 -0.025 ----- 0.358 0.274 0.128 RESID 81 (E): 3.808 0.180 ----- -0.271 1.608 0.384 RESID 82 (G): -1.936 ----- ----- -0.055 ----- -1.115 RESID 83 (K): 0.054 -0.283 ----- 0.912 -0.420 -0.073 RESID 84 (E): 2.028 0.133 ----- -2.126 0.886 0.017 RESID 85 (K): 8.142 0.082 ----- -0.236 -0.015 0.609 RESID 86 (K): 0.503 0.082 ----- -0.300 0.441 0.542 RESID 87 (E): 8.429 0.337 ----- 0.642 5.999 -0.800 RESID 89 (H): ----- 0.137 ----- -1.155 -0.748 ----- RESID 90 (K): 2.772 -0.038 ----- -0.145 -0.407 -0.270 RESID 91 (T): 8.875 -0.009 ----- -0.312 1.148 0.169 DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 79 Average Difference: -0.130 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 80 Average Difference: -0.150 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 86 Average Difference: -0.052 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 79 Average Difference: -0.485 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 79 Average Difference: -0.125 +/- 0.409 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 120.637 2.652 RESID 5 (E): HA 4.534 4.534 4.610 -0.076 RESID 5 (E): CA 63.240 63.240 56.020 7.220 RESID 5 (E): CB 32.225 32.225 30.897 1.328 RESID 5 (E): H 8.538 8.538 9.042 -0.504 RESID 6 (S): N 115.506 115.506 113.943 1.563 RESID 6 (S): HA 4.552 4.552 4.479 0.073 RESID 6 (S): CA 58.231 58.231 57.275 0.956 RESID 6 (S): CB 64.028 64.028 63.663 0.364 RESID 6 (S): H 8.435 8.435 8.019 0.416 RESID 7 (Y): N 121.104 121.104 119.789 1.315 RESID 7 (Y): HA 4.742 4.742 4.516 0.226 RESID 7 (Y): CA 57.611 57.611 57.486 0.125 RESID 7 (Y): CB 39.176 39.176 38.043 1.133 RESID 7 (Y): H 8.137 8.137 7.974 0.163 RESID 8 (S): N 116.875 116.875 115.761 1.114 RESID 8 (S): HA 4.539 4.539 4.250 0.289 RESID 8 (S): CA 58.327 58.327 57.794 0.534 RESID 8 (S): CB 63.958 63.958 63.791 0.167 RESID 8 (S): H 8.364 8.364 7.353 1.011 RESID 9 (Q): N 120.999 120.999 120.953 0.046 RESID 9 (Q): HA 4.443 4.443 4.195 0.248 RESID 9 (Q): CA 56.678 56.678 56.778 -0.100 RESID 9 (Q): CB 30.372 30.372 29.312 1.060 RESID 9 (Q): H 8.414 8.414 8.211 0.203 RESID 10 (Y): N 121.815 121.815 120.965 0.850 RESID 10 (Y): HA 4.974 4.974 4.557 0.417 RESID 10 (Y): CA 56.383 56.383 58.507 -2.124 RESID 10 (Y): CB 40.009 40.009 38.527 1.482 RESID 10 (Y): H 8.549 8.549 8.550 -0.001 RESID 11 (P): HA 4.616 4.616 4.521 0.095 RESID 11 (P): CA 61.999 61.999 62.247 -0.248 RESID 11 (P): CB 32.203 32.203 32.620 -0.417 RESID 12 (V): N 120.450 120.450 119.123 1.327 RESID 12 (V): HA 3.800 3.800 4.288 -0.488 RESID 12 (V): CA 60.457 60.457 59.871 0.586 RESID 12 (V): CB 32.251 32.251 31.233 1.018 RESID 12 (V): H 8.074 8.074 8.387 -0.313 RESID 13 (P): HA 4.018 4.018 4.936 -0.918 RESID 13 (P): CA 63.180 63.180 62.289 0.891 RESID 13 (P): CB 32.632 32.632 33.068 -0.436 RESID 14 (D): N 120.579 120.579 117.513 3.066 RESID 14 (D): HA 4.711 4.711 4.610 0.101 RESID 14 (D): CA 52.074 52.074 52.418 -0.344 RESID 14 (D): CB 41.050 41.050 43.855 -2.805 RESID 14 (D): H 8.148 8.148 8.081 0.067 RESID 15 (V): N 120.884 120.884 123.916 -3.032 RESID 15 (V): HA 2.170 2.170 1.921 0.249 RESID 15 (V): CA 62.769 62.769 63.590 -0.821 RESID 15 (V): CB 30.897 30.897 31.198 -0.301 RESID 15 (V): H 8.161 8.161 8.130 0.031 RESID 16 (S): N 116.885 116.885 115.487 1.398 RESID 16 (S): HA 4.294 4.294 4.118 0.176 RESID 16 (S): CA 61.011 61.011 60.267 0.744 RESID 16 (S): CB 63.004 63.004 63.068 -0.064 RESID 16 (S): H 8.139 8.139 7.706 0.433 RESID 17 (T): N 110.397 110.397 113.510 -3.113 RESID 17 (T): HA 4.558 4.558 4.431 0.127 RESID 17 (T): CA 61.987 61.987 61.867 0.120 RESID 17 (T): CB 70.459 70.459 69.328 1.131 RESID 17 (T): H 7.549 7.549 7.176 0.373 RESID 18 (Y): N 120.956 120.956 120.596 0.360 RESID 18 (Y): HA 5.168 5.168 4.702 0.466 RESID 18 (Y): CA 54.823 54.823 55.983 -1.159 RESID 18 (Y): CB 37.740 37.740 39.726 -1.986 RESID 18 (Y): H 7.365 7.365 7.640 -0.275 RESID 19 (Q): N 119.670 119.670 119.368 0.302 RESID 19 (Q): HA 5.052 5.052 4.757 0.295 RESID 19 (Q): CA 54.386 54.386 54.523 -0.137 RESID 19 (Q): CB 31.447 31.447 31.161 0.286 RESID 19 (Q): H 9.372 9.372 8.714 0.658 RESID 20 (Y): N 126.395 126.395 127.036 -0.641 RESID 20 (Y): HA 4.102 4.102 4.287 -0.185 RESID 20 (Y): CA 59.374 59.374 58.891 0.483 RESID 20 (Y): CB 39.026 39.026 39.090 -0.064 RESID 20 (Y): H 9.433 9.433 8.920 0.513 RESID 21 (D): N 128.962 128.962 125.623 3.339 RESID 21 (D): HA 4.880 4.880 4.806 0.074 RESID 21 (D): CA 52.333 52.333 52.965 -0.632 RESID 21 (D): CB 42.332 42.332 41.886 0.446 RESID 21 (D): H 8.128 8.128 8.137 -0.009 RESID 22 (E): N 124.636 124.636 123.380 1.256 RESID 22 (E): HA 3.798 3.798 3.742 0.056 RESID 22 (E): CA 58.633 58.633 58.337 0.296 RESID 22 (E): CB 29.712 29.712 28.855 0.857 RESID 22 (E): H 8.768 8.768 8.612 0.156 RESID 23 (T): N 112.402 112.402 112.711 -0.309 RESID 23 (T): HA 4.045 4.045 4.064 -0.019 RESID 23 (T): CA 65.526 65.526 64.384 1.142 RESID 23 (T): CB 68.434 68.434 69.072 -0.638 RESID 23 (T): H 8.031 8.031 8.160 -0.129 RESID 24 (S): N 113.712 113.712 113.896 -0.184 RESID 24 (S): HA 4.327 4.327 4.589 -0.262 RESID 24 (S): CA 59.046 59.046 58.434 0.612 RESID 24 (S): CB 65.024 65.024 66.252 -1.228 RESID 24 (S): H 7.503 7.503 7.618 -0.115 RESID 25 (G): N 111.227 111.227 110.856 0.371 RESID 25 (G): CA 45.627 45.627 45.804 -0.177 RESID 25 (G): H 8.304 8.304 8.217 0.087 RESID 26 (Y): N 117.907 117.907 117.107 0.800 RESID 26 (Y): HA 5.387 5.387 4.940 0.447 RESID 26 (Y): CA 55.006 55.006 57.210 -2.204 RESID 26 (Y): CB 40.743 40.743 42.392 -1.649 RESID 26 (Y): H 7.951 7.951 7.183 0.768 RESID 27 (Y): N 116.474 116.474 117.458 -0.984 RESID 27 (Y): HA 5.358 5.358 5.428 -0.070 RESID 27 (Y): CA 58.243 58.243 57.288 0.956 RESID 27 (Y): CB 41.412 41.412 41.265 0.147 RESID 27 (Y): H 9.253 9.253 9.577 -0.324 RESID 28 (Y): N 122.756 122.756 122.686 0.070 RESID 28 (Y): HA 4.778 4.778 4.471 0.307 RESID 28 (Y): CA 56.983 56.983 55.435 1.548 RESID 28 (Y): CB 41.995 41.995 42.022 -0.027 RESID 28 (Y): H 9.686 9.686 9.596 0.090 RESID 29 (D): N 125.994 125.994 125.926 0.068 RESID 29 (D): HA 4.752 4.752 3.989 0.763 RESID 29 (D): CA 49.202 49.202 50.351 -1.149 RESID 29 (D): CB 42.165 42.165 40.340 1.825 RESID 29 (D): H 7.954 7.954 8.076 -0.122 RESID 30 (P): HA 4.070 4.070 3.952 0.118 RESID 30 (P): CA 63.608 63.608 64.257 -0.648 RESID 30 (P): CB 32.592 32.592 32.045 0.546 RESID 31 (Q): N 115.244 115.244 117.638 -2.394 RESID 31 (Q): HA 4.232 4.232 4.142 0.090 RESID 31 (Q): CA 58.517 58.517 57.910 0.606 RESID 31 (Q): CB 29.305 29.305 28.956 0.349 RESID 31 (Q): H 7.989 7.989 8.236 -0.247 RESID 32 (T): N 104.641 104.641 107.320 -2.679 RESID 32 (T): HA 4.332 4.332 4.451 -0.119 RESID 32 (T): CA 61.768 61.768 62.231 -0.463 RESID 32 (T): CB 71.212 71.212 71.205 0.007 RESID 32 (T): H 6.765 6.765 7.524 -0.759 RESID 33 (G): N 111.318 111.318 111.864 -0.546 RESID 33 (G): CA 45.527 45.527 45.527 -0.000 RESID 33 (G): H 8.439 8.439 8.200 0.239 RESID 34 (L): N 118.537 118.537 116.893 1.644 RESID 34 (L): HA 4.601 4.601 4.909 -0.308 RESID 34 (L): CA 54.021 54.021 53.023 0.998 RESID 34 (L): CB 44.529 44.529 45.350 -0.821 RESID 34 (L): H 7.422 7.422 6.953 0.469 RESID 35 (Y): N 116.166 116.166 115.168 0.998 RESID 35 (Y): HA 5.522 5.522 5.225 0.297 RESID 35 (Y): CA 57.246 57.246 57.284 -0.038 RESID 35 (Y): CB 40.876 40.876 42.578 -1.702 RESID 35 (Y): H 8.692 8.692 8.608 0.084 RESID 36 (Y): N 121.442 121.442 121.312 0.130 RESID 36 (Y): HA 4.956 4.956 4.603 0.353 RESID 36 (Y): CA 56.977 56.977 57.577 -0.600 RESID 36 (Y): CB 42.714 42.714 42.554 0.160 RESID 36 (Y): H 9.745 9.745 9.357 0.388 RESID 37 (D): N 127.129 127.129 121.660 5.469 RESID 37 (D): HA 5.241 5.241 4.820 0.421 RESID 37 (D): CA 49.282 49.282 49.498 -0.216 RESID 37 (D): CB 42.859 42.859 44.011 -1.152 RESID 37 (D): H 8.029 8.029 7.538 0.491 RESID 38 (P): HA 4.079 4.079 4.489 -0.410 RESID 38 (P): CA 63.729 63.729 64.007 -0.278 RESID 38 (P): CB 32.488 32.488 32.843 -0.355 RESID 39 (N): N 115.838 115.838 117.184 -1.346 RESID 39 (N): HA 4.678 4.678 4.635 0.043 RESID 39 (N): CA 55.719 55.719 54.328 1.391 RESID 39 (N): CB 38.987 38.987 39.870 -0.883 RESID 39 (N): H 8.232 8.232 8.546 -0.314 RESID 40 (S): N 112.476 112.476 114.811 -2.335 RESID 40 (S): HA 4.346 4.346 4.487 -0.141 RESID 40 (S): CA 58.832 58.832 56.973 1.859 RESID 40 (S): CB 64.576 64.576 64.292 0.284 RESID 40 (S): H 7.371 7.371 7.646 -0.275 RESID 41 (Q): N 114.329 114.329 121.864 -7.535 RESID 41 (Q): HA 3.780 3.780 3.713 0.067 RESID 41 (Q): CA 58.162 58.162 56.932 1.230 RESID 41 (Q): CB 25.977 25.977 28.642 -2.665 RESID 41 (Q): H 8.203 8.203 8.481 -0.278 RESID 42 (Y): N 115.202 115.202 118.247 -3.045 RESID 42 (Y): HA 5.521 5.521 4.772 0.749 RESID 42 (Y): CA 56.636 56.636 56.720 -0.084 RESID 42 (Y): CB 40.381 40.381 36.823 3.558 RESID 42 (Y): H 7.621 7.621 7.530 0.091 RESID 43 (Y): N 118.608 118.608 125.048 -6.440 RESID 43 (Y): HA 5.695 5.695 4.589 1.106 RESID 43 (Y): CA 57.321 57.321 59.895 -2.574 RESID 43 (Y): CB 41.858 41.858 39.706 2.152 RESID 43 (Y): H 9.724 9.724 9.118 0.606 RESID 44 (Y): N 121.727 121.727 123.154 -1.427 RESID 44 (Y): HA 5.182 5.182 4.883 0.299 RESID 44 (Y): CA 56.548 56.548 56.192 0.356 RESID 44 (Y): CB 42.263 42.263 40.034 2.229 RESID 44 (Y): H 9.594 9.594 9.543 0.051 RESID 45 (N): N 125.423 125.423 127.176 -1.753 RESID 45 (N): HA 5.005 5.005 4.638 0.367 RESID 45 (N): CA 50.920 50.920 50.826 0.094 RESID 45 (N): CB 39.271 39.271 37.942 1.329 RESID 45 (N): H 8.244 8.244 8.677 -0.433 RESID 46 (A): N 126.039 126.039 127.621 -1.582 RESID 46 (A): HA 3.777 3.777 3.598 0.179 RESID 46 (A): CA 53.773 53.773 54.407 -0.634 RESID 46 (A): CB 19.155 19.155 18.605 0.550 RESID 46 (A): H 8.974 8.974 7.701 1.273 RESID 47 (Q): N 116.850 116.850 117.033 -0.183 RESID 47 (Q): HA 4.294 4.294 4.067 0.227 RESID 47 (Q): CA 58.628 58.628 57.956 0.672 RESID 47 (Q): CB 28.523 28.523 29.058 -0.535 RESID 47 (Q): H 8.349 8.349 8.279 0.070 RESID 48 (S): N 111.872 111.872 111.955 -0.083 RESID 48 (S): HA 4.474 4.474 4.584 -0.110 RESID 48 (S): CA 57.580 57.580 58.527 -0.947 RESID 48 (S): CB 64.262 64.262 65.165 -0.902 RESID 48 (S): H 7.544 7.544 7.624 -0.080 RESID 49 (Q): N 118.063 118.063 115.416 2.647 RESID 49 (Q): HA 3.721 3.721 3.805 -0.084 RESID 49 (Q): CA 57.175 57.175 56.975 0.200 RESID 49 (Q): CB 25.933 25.933 26.058 -0.125 RESID 49 (Q): H 7.969 7.969 8.004 -0.035 RESID 50 (Q): N 116.254 116.254 117.684 -1.430 RESID 50 (Q): HA 4.819 4.819 4.823 -0.004 RESID 50 (Q): CA 54.501 54.501 54.605 -0.104 RESID 50 (Q): CB 33.410 33.410 31.769 1.641 RESID 50 (Q): H 7.180 7.180 7.593 -0.413 RESID 51 (Y): N 121.463 121.463 118.641 2.822 RESID 51 (Y): HA 5.680 5.680 5.711 -0.031 RESID 51 (Y): CA 58.170 58.170 56.755 1.415 RESID 51 (Y): CB 40.066 40.066 40.341 -0.275 RESID 51 (Y): H 8.931 8.931 8.844 0.087 RESID 52 (L): N 122.429 122.429 122.495 -0.066 RESID 52 (L): HA 5.548 5.548 5.442 0.106 RESID 52 (L): CA 54.433 54.433 53.459 0.974 RESID 52 (L): CB 48.049 48.049 46.660 1.389 RESID 52 (L): H 9.726 9.726 9.120 0.606 RESID 53 (Y): N 117.639 117.639 113.991 3.648 RESID 53 (Y): HA 5.877 5.877 5.501 0.376 RESID 53 (Y): CA 55.717 55.717 55.842 -0.125 RESID 53 (Y): CB 42.127 42.127 41.810 0.317 RESID 53 (Y): H 9.533 9.533 9.216 0.317 RESID 54 (W): N 122.206 122.206 124.337 -2.131 RESID 54 (W): HA 4.506 4.506 4.416 0.090 RESID 54 (W): CA 56.813 56.813 56.685 0.128 RESID 54 (W): CB 30.348 30.348 30.767 -0.419 RESID 54 (W): H 9.253 9.253 9.366 -0.113 RESID 55 (D): N 128.978 128.978 127.870 1.108 RESID 55 (D): HA 4.695 4.695 4.694 0.001 RESID 55 (D): CA 51.883 51.883 52.303 -0.420 RESID 55 (D): CB 42.843 42.843 41.579 1.264 RESID 55 (D): H 8.031 8.031 7.786 0.245 RESID 56 (G): N 111.521 111.521 111.655 -0.134 RESID 56 (G): CA 46.775 46.775 46.230 0.545 RESID 56 (G): H 8.548 8.548 8.440 0.108 RESID 57 (E): N 120.202 120.202 119.723 0.479 RESID 57 (E): HA 4.293 4.293 4.109 0.184 RESID 57 (E): CA 58.318 58.318 58.440 -0.122 RESID 57 (E): CB 29.883 29.883 29.539 0.344 RESID 57 (E): H 8.188 8.188 8.411 -0.223 RESID 58 (R): N 116.912 116.912 115.847 1.065 RESID 58 (R): HA 4.131 4.131 4.447 -0.316 RESID 58 (R): CA 56.442 56.442 55.178 1.264 RESID 58 (R): CB 31.887 31.887 31.325 0.562 RESID 58 (R): H 7.636 7.636 7.386 0.250 RESID 59 (R): N 116.563 116.563 117.485 -0.922 RESID 59 (R): HA 3.237 3.237 3.486 -0.249 RESID 59 (R): CA 56.732 56.732 56.712 0.019 RESID 59 (R): CB 26.634 26.634 27.213 -0.579 RESID 59 (R): H 7.878 7.878 7.681 0.197 RESID 60 (T): N 109.170 109.170 111.340 -2.170 RESID 60 (T): HA 4.516 4.516 4.687 -0.171 RESID 60 (T): CA 60.050 60.050 59.891 0.159 RESID 60 (T): CB 69.758 69.758 71.696 -1.938 RESID 60 (T): H 6.591 6.591 7.074 -0.483 RESID 61 (Y): N 120.491 120.491 121.472 -0.981 RESID 61 (Y): HA 5.075 5.075 5.277 -0.202 RESID 61 (Y): CA 57.393 57.393 56.979 0.414 RESID 61 (Y): CB 40.381 40.381 40.149 0.232 RESID 61 (Y): H 7.474 7.474 8.073 -0.599 RESID 62 (V): N 123.115 123.115 118.692 4.423 RESID 62 (V): HA 4.644 4.644 4.637 0.007 RESID 62 (V): CA 58.610 58.610 57.542 1.068 RESID 62 (V): CB 34.418 34.418 33.593 0.825 RESID 62 (V): H 9.176 9.176 8.590 0.586 RESID 63 (P): HA 4.764 4.764 4.796 -0.032 RESID 63 (P): CA 63.641 63.641 62.437 1.204 RESID 63 (P): CB 32.558 32.558 32.084 0.474 RESID 64 (A): N 126.032 126.032 125.828 0.204 RESID 64 (A): HA 4.645 4.645 4.573 0.072 RESID 64 (A): CA 52.126 52.126 51.455 0.671 RESID 64 (A): CB 19.752 19.752 19.134 0.618 RESID 64 (A): H 8.708 8.708 8.688 0.020 RESID 65 (L): N 120.884 120.884 120.545 0.339 RESID 65 (L): HA 4.491 4.491 3.935 0.556 RESID 65 (L): CA 55.656 55.656 58.114 -2.458 RESID 65 (L): CB 42.638 42.638 42.067 0.571 RESID 65 (L): H 8.469 8.469 8.168 0.301 RESID 66 (E): N 115.912 115.912 116.653 -0.741 RESID 66 (E): HA 4.546 4.546 4.279 0.268 RESID 66 (E): CA 55.780 55.780 56.173 -0.393 RESID 66 (E): CB 33.027 33.027 30.797 2.230 RESID 66 (E): H 8.328 8.328 8.436 -0.108 RESID 67 (Q): N 120.380 120.380 116.144 4.236 RESID 67 (Q): HA 4.482 4.482 4.182 0.300 RESID 67 (Q): CA 55.771 55.771 57.394 -1.623 RESID 67 (Q): CB 29.740 29.740 27.496 2.244 RESID 67 (Q): H 8.478 8.478 8.454 0.024 RESID 68 (S): N 116.287 116.287 114.163 2.124 RESID 68 (S): HA 4.575 4.575 4.478 0.097 RESID 68 (S): CA 58.309 58.309 58.142 0.168 RESID 68 (S): CB 64.119 64.119 63.241 0.878 RESID 68 (S): H 8.370 8.370 7.914 0.456 RESID 69 (A): N 125.968 125.968 122.994 2.974 RESID 69 (A): HA 4.443 4.443 4.142 0.301 RESID 69 (A): CA 52.982 52.982 52.696 0.286 RESID 69 (A): CB 19.365 19.365 17.782 1.583 RESID 69 (A): H 8.533 8.533 8.073 0.460 RESID 70 (D): N 118.262 118.262 119.679 -1.417 RESID 70 (D): HA 4.682 4.682 4.510 0.172 RESID 70 (D): CA 54.469 54.469 55.011 -0.542 RESID 70 (D): CB 41.379 41.379 41.565 -0.186 RESID 70 (D): H 8.300 8.300 8.512 -0.212 RESID 71 (G): N 108.495 108.495 106.657 1.838 RESID 71 (G): CA 45.822 45.822 44.877 0.945 RESID 71 (G): H 8.291 8.291 7.835 0.456 RESID 72 (H): N 118.240 118.240 119.854 -1.614 RESID 72 (H): HA 4.767 4.767 4.793 -0.026 RESID 72 (H): CA 55.846 55.846 55.793 0.053 RESID 72 (H): CB 29.363 29.363 30.754 -1.391 RESID 72 (H): H 8.354 8.354 8.622 -0.268 RESID 73 (K): N 121.591 121.591 122.093 -0.502 RESID 73 (K): HA 4.443 4.443 4.221 0.222 RESID 73 (K): CA 56.601 56.601 56.408 0.193 RESID 73 (K): CB 33.133 33.133 31.733 1.400 RESID 73 (K): H 8.457 8.457 8.329 0.128 RESID 74 (E): N 122.169 122.169 124.250 -2.081 RESID 74 (E): HA 4.494 4.494 3.981 0.513 RESID 74 (E): CA 56.565 56.565 57.450 -0.885 RESID 74 (E): CB 30.327 30.327 28.812 1.515 RESID 74 (E): H 8.669 8.669 8.935 -0.266 RESID 75 (T): N 114.560 114.560 112.914 1.646 RESID 75 (T): HA 4.463 4.463 3.714 0.749 RESID 75 (T): CA 61.998 61.998 64.210 -2.212 RESID 75 (T): CB 69.901 69.901 68.504 1.397 RESID 75 (T): H 8.313 8.313 8.480 -0.167 RESID 76 (G): N 110.986 110.986 108.463 2.523 RESID 76 (G): CA 45.394 45.394 44.829 0.565 RESID 76 (G): H 8.493 8.493 7.594 0.899 RESID 77 (A): N 123.316 123.316 122.726 0.590 RESID 77 (A): HA 4.634 4.634 4.680 -0.046 RESID 77 (A): CA 50.611 50.611 49.158 1.452 RESID 77 (A): CB 18.471 18.471 20.378 -1.907 RESID 77 (A): H 8.025 8.025 8.096 -0.071 RESID 78 (P): HA 4.728 4.728 4.343 0.385 RESID 78 (P): CA 62.969 62.969 63.050 -0.081 RESID 79 (S): N 116.876 116.876 120.881 -4.005 RESID 79 (S): HA 4.543 4.543 4.583 -0.040 RESID 79 (S): CA 58.548 58.548 58.418 0.130 RESID 79 (S): CB 63.972 63.972 63.658 0.314 RESID 79 (S): H 8.627 8.627 8.526 0.101 RESID 80 (K): N 122.282 122.282 122.508 -0.226 RESID 80 (K): HA 4.397 4.397 4.414 -0.017 RESID 80 (K): CA 56.628 56.628 56.817 -0.189 RESID 80 (K): CB 33.268 33.268 33.338 -0.070 RESID 80 (K): H 8.359 8.359 8.360 -0.001 RESID 81 (E): N 121.390 121.390 119.921 1.469 RESID 81 (E): HA 4.387 4.387 4.274 0.113 RESID 81 (E): CA 56.773 56.773 56.525 0.248 RESID 81 (E): CB 30.374 30.374 29.735 0.639 RESID 81 (E): H 8.521 8.521 8.356 0.165 RESID 82 (G): N 109.657 109.657 105.733 3.924 RESID 82 (G): CA 45.733 45.733 45.438 0.295 RESID 82 (G): H 8.491 8.491 7.960 0.531 RESID 83 (K): N 120.424 120.424 120.073 0.351 RESID 83 (K): HA 4.395 4.395 4.396 -0.001 RESID 83 (K): CA 56.900 56.900 55.413 1.487 RESID 83 (K): CB 33.222 33.222 31.927 1.295 RESID 83 (K): H 8.237 8.237 8.368 -0.131 RESID 84 (E): N 120.758 120.758 117.821 2.937 RESID 84 (E): HA 4.378 4.378 3.989 0.389 RESID 84 (E): CA 56.735 56.735 58.227 -1.492 RESID 84 (E): CB 30.602 30.602 27.904 2.698 RESID 84 (E): H 8.571 8.571 8.505 0.066 RESID 85 (K): N 122.155 122.155 117.063 5.092 RESID 85 (K): HA 4.411 4.411 4.391 0.020 RESID 85 (K): CA 56.321 56.321 57.016 -0.695 RESID 85 (K): CB 33.193 33.193 34.025 -0.832 RESID 85 (K): H 8.558 8.558 8.400 0.158 RESID 86 (K): N 122.185 122.185 118.041 4.144 RESID 86 (K): HA 4.372 4.372 4.512 -0.140 RESID 86 (K): CA 56.669 56.669 56.176 0.493 RESID 86 (K): CB 33.268 33.268 33.487 -0.219 RESID 86 (K): H 8.397 8.397 8.298 0.099 RESID 87 (E): N 124.443 124.443 121.925 2.518 RESID 87 (E): HA 4.524 4.524 4.147 0.377 RESID 87 (E): CA 58.257 58.257 55.721 2.536 RESID 87 (E): CB 33.559 33.559 27.051 6.508 RESID 87 (E): H 8.175 8.175 8.441 -0.266 RESID 89 (H): HA 4.787 4.787 4.492 0.295 RESID 89 (H): CA 55.754 55.754 56.136 -0.382 RESID 89 (H): CB 30.327 30.327 30.460 -0.133 RESID 90 (K): N 122.178 122.178 124.127 -1.949 RESID 90 (K): HA 4.397 4.397 4.355 0.042 RESID 90 (K): CA 56.597 56.597 56.560 0.037 RESID 90 (K): CB 33.222 33.222 31.456 1.766 RESID 90 (K): H 8.335 8.335 8.736 -0.401 RESID 91 (T): N 121.268 121.268 117.823 3.445 RESID 91 (T): HA 4.453 4.453 4.519 -0.066 RESID 91 (T): CA 61.956 61.956 61.377 0.579 RESID 91 (T): CB 69.916 69.916 70.839 -0.923 RESID 91 (T): H 8.047 8.047 7.905 0.142 N HA C CA CB H RESID 6 (S): 1.563 0.073 ----- 0.956 0.364 0.416 RESID 7 (Y): 1.315 0.226 ----- 0.125 1.133 0.163 RESID 8 (S): 1.114 0.289 ----- 0.534 0.167 1.011 RESID 9 (Q): 0.046 0.248 ----- -0.100 1.060 0.203 RESID 10 (Y): 0.850 0.417 ----- -2.124 1.482 -0.001 RESID 11 (P): ----- 0.095 ----- -0.248 -0.417 ----- RESID 12 (V): 1.327 -0.488 ----- 0.586 1.018 -0.313 RESID 13 (P): ----- -0.918 ----- 0.891 -0.436 ----- RESID 14 (D): 3.066 0.101 ----- -0.344 -2.805 0.067 RESID 15 (V): -3.032 0.249 ----- -0.821 -0.301 0.031 RESID 16 (S): 1.398 0.176 ----- 0.744 -0.064 0.433 RESID 17 (T): -3.113 0.127 ----- 0.120 1.131 0.373 RESID 18 (Y): 0.360 0.466 ----- -1.159 -1.986 -0.275 RESID 19 (Q): 0.302 0.295 ----- -0.137 0.286 0.658 RESID 20 (Y): -0.641 -0.185 ----- 0.483 -0.064 0.513 RESID 21 (D): 3.339 0.074 ----- -0.632 0.446 -0.009 RESID 22 (E): 1.256 0.056 ----- 0.296 0.857 0.156 RESID 23 (T): -0.309 -0.019 ----- 1.142 -0.638 -0.129 RESID 24 (S): -0.184 -0.262 ----- 0.612 -1.228 -0.115 RESID 25 (G): 0.371 ----- ----- -0.177 ----- 0.087 RESID 26 (Y): 0.800 0.447 ----- -2.204 -1.649 0.768 RESID 27 (Y): -0.984 -0.070 ----- 0.956 0.147 -0.324 RESID 28 (Y): 0.070 0.307 ----- 1.548 -0.027 0.090 RESID 29 (D): 0.068 0.763 ----- -1.149 1.825 -0.122 RESID 30 (P): ----- 0.118 ----- -0.648 0.546 ----- RESID 31 (Q): -2.394 0.090 ----- 0.606 0.349 -0.247 RESID 32 (T): -2.679 -0.119 ----- -0.463 0.007 -0.759 RESID 33 (G): -0.546 ----- ----- -0.000 ----- 0.239 RESID 34 (L): 1.644 -0.308 ----- 0.998 -0.821 0.469 RESID 35 (Y): 0.998 0.297 ----- -0.038 -1.702 0.084 RESID 36 (Y): 0.130 0.353 ----- -0.600 0.160 0.388 RESID 37 (D): 5.469 0.421 ----- -0.216 -1.152 0.491 RESID 38 (P): ----- -0.410 ----- -0.278 -0.355 ----- RESID 39 (N): -1.346 0.043 ----- 1.391 -0.883 -0.314 RESID 40 (S): -2.335 -0.141 ----- 1.859 0.284 -0.275 RESID 41 (Q): -7.535 0.067 ----- 1.230 -2.665 -0.278 RESID 42 (Y): -3.045 0.749 ----- -0.084 3.558 0.091 RESID 43 (Y): -6.440 1.106 ----- -2.574 2.152 0.606 RESID 44 (Y): -1.427 0.299 ----- 0.356 2.229 0.051 RESID 45 (N): -1.753 0.367 ----- 0.094 1.329 -0.433 RESID 46 (A): -1.582 0.179 ----- -0.634 0.550 1.273 RESID 47 (Q): -0.183 0.227 ----- 0.672 -0.535 0.070 RESID 48 (S): -0.083 -0.110 ----- -0.947 -0.902 -0.080 RESID 49 (Q): 2.647 -0.084 ----- 0.200 -0.125 -0.035 RESID 50 (Q): -1.430 -0.004 ----- -0.104 1.641 -0.413 RESID 51 (Y): 2.822 -0.031 ----- 1.415 -0.275 0.087 RESID 52 (L): -0.066 0.106 ----- 0.974 1.389 0.606 RESID 53 (Y): 3.648 0.376 ----- -0.125 0.317 0.317 RESID 54 (W): -2.131 0.090 ----- 0.128 -0.419 -0.113 RESID 55 (D): 1.108 0.001 ----- -0.420 1.264 0.245 RESID 56 (G): -0.134 ----- ----- 0.545 ----- 0.108 RESID 57 (E): 0.479 0.184 ----- -0.122 0.344 -0.223 RESID 58 (R): 1.065 -0.316 ----- 1.264 0.562 0.250 RESID 59 (R): -0.922 -0.249 ----- 0.019 -0.579 0.197 RESID 60 (T): -2.170 -0.171 ----- 0.159 -1.938 -0.483 RESID 61 (Y): -0.981 -0.202 ----- 0.414 0.232 -0.599 RESID 62 (V): 4.423 0.007 ----- 1.068 0.825 0.586 RESID 63 (P): ----- -0.032 ----- 1.204 0.474 ----- RESID 64 (A): 0.204 0.072 ----- 0.671 0.618 0.020 RESID 65 (L): 0.339 0.556 ----- -2.458 0.571 0.301 RESID 66 (E): -0.741 0.268 ----- -0.393 2.230 -0.108 RESID 67 (Q): 4.236 0.300 ----- -1.623 2.244 0.024 RESID 68 (S): 2.124 0.097 ----- 0.168 0.878 0.456 RESID 69 (A): 2.974 0.301 ----- 0.286 1.583 0.460 RESID 70 (D): -1.417 0.172 ----- -0.542 -0.186 -0.212 RESID 71 (G): 1.838 ----- ----- 0.945 ----- 0.456 RESID 72 (H): -1.614 -0.026 ----- 0.053 -1.391 -0.268 RESID 73 (K): -0.502 0.222 ----- 0.193 1.400 0.128 RESID 74 (E): -2.081 0.513 ----- -0.885 1.515 -0.266 RESID 75 (T): 1.646 0.749 ----- -2.212 1.397 -0.167 RESID 76 (G): 2.523 ----- ----- 0.565 ----- 0.899 RESID 77 (A): 0.590 -0.046 ----- 1.452 -1.907 -0.071 RESID 78 (P): ----- 0.385 ----- -0.081 ----- ----- RESID 79 (S): -4.005 -0.040 ----- 0.130 0.314 0.101 RESID 80 (K): -0.226 -0.017 ----- -0.189 -0.070 -0.001 RESID 81 (E): 1.469 0.113 ----- 0.248 0.639 0.165 RESID 82 (G): 3.924 ----- ----- 0.295 ----- 0.531 RESID 83 (K): 0.351 -0.001 ----- 1.487 1.295 -0.131 RESID 84 (E): 2.937 0.389 ----- -1.492 2.698 0.066 RESID 85 (K): 5.092 0.020 ----- -0.695 -0.832 0.158 RESID 86 (K): 4.144 -0.140 ----- 0.493 -0.219 0.099 RESID 87 (E): 2.518 0.377 ----- 2.536 6.508 -0.266 RESID 89 (H): ----- 0.295 ----- -0.382 -0.133 ----- RESID 90 (K): -1.949 0.042 ----- 0.037 1.766 -0.401 RESID 91 (T): 3.445 -0.066 ----- 0.579 -0.923 0.142 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 79 Average Difference: -0.313 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 80 Average Difference: -0.123 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 86 Average Difference: -0.159 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 79 Average Difference: -0.348 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 79 Average Difference: -0.091 +/- 0.373 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 120.008 3.281 RESID 5 (E): HA 4.534 4.534 4.452 0.082 RESID 5 (E): CA 63.240 63.240 56.609 6.631 RESID 5 (E): CB 32.225 32.225 29.636 2.589 RESID 5 (E): H 8.538 8.538 8.896 -0.358 RESID 6 (S): N 115.506 115.506 113.122 2.384 RESID 6 (S): HA 4.552 4.552 4.509 0.043 RESID 6 (S): CA 58.231 58.231 58.262 -0.031 RESID 6 (S): CB 64.028 64.028 63.556 0.472 RESID 6 (S): H 8.435 8.435 8.183 0.252 RESID 7 (Y): N 121.104 121.104 121.446 -0.342 RESID 7 (Y): HA 4.742 4.742 4.524 0.218 RESID 7 (Y): CA 57.611 57.611 58.077 -0.466 RESID 7 (Y): CB 39.176 39.176 38.134 1.042 RESID 7 (Y): H 8.137 8.137 7.997 0.140 RESID 8 (S): N 116.875 116.875 116.268 0.607 RESID 8 (S): HA 4.539 4.539 3.935 0.604 RESID 8 (S): CA 58.327 58.327 58.530 -0.203 RESID 8 (S): CB 63.958 63.958 63.642 0.316 RESID 8 (S): H 8.364 8.364 7.504 0.860 RESID 9 (Q): N 120.999 120.999 119.630 1.369 RESID 9 (Q): HA 4.443 4.443 4.569 -0.126 RESID 9 (Q): CA 56.678 56.678 54.816 1.862 RESID 9 (Q): CB 30.372 30.372 30.211 0.161 RESID 9 (Q): H 8.414 8.414 8.085 0.329 RESID 10 (Y): N 121.815 121.815 121.527 0.288 RESID 10 (Y): HA 4.974 4.974 4.815 0.159 RESID 10 (Y): CA 56.383 56.383 57.902 -1.519 RESID 10 (Y): CB 40.009 40.009 38.336 1.673 RESID 10 (Y): H 8.549 8.549 8.492 0.057 RESID 11 (P): HA 4.616 4.616 4.483 0.133 RESID 11 (P): CA 61.999 61.999 62.541 -0.542 RESID 11 (P): CB 32.203 32.203 32.561 -0.358 RESID 12 (V): N 120.450 120.450 119.447 1.003 RESID 12 (V): HA 3.800 3.800 4.321 -0.521 RESID 12 (V): CA 60.457 60.457 59.936 0.521 RESID 12 (V): CB 32.251 32.251 31.456 0.795 RESID 12 (V): H 8.074 8.074 8.407 -0.333 RESID 13 (P): HA 4.018 4.018 4.576 -0.558 RESID 13 (P): CA 63.180 63.180 62.340 0.841 RESID 13 (P): CB 32.632 32.632 33.510 -0.878 RESID 14 (D): N 120.579 120.579 118.922 1.657 RESID 14 (D): HA 4.711 4.711 4.608 0.103 RESID 14 (D): CA 52.074 52.074 52.216 -0.142 RESID 14 (D): CB 41.050 41.050 43.529 -2.479 RESID 14 (D): H 8.148 8.148 8.099 0.049 RESID 15 (V): N 120.884 120.884 126.866 -5.982 RESID 15 (V): HA 2.170 2.170 1.832 0.338 RESID 15 (V): CA 62.769 62.769 63.907 -1.138 RESID 15 (V): CB 30.897 30.897 31.016 -0.119 RESID 15 (V): H 8.161 8.161 8.307 -0.146 RESID 16 (S): N 116.885 116.885 115.150 1.735 RESID 16 (S): HA 4.294 4.294 4.066 0.228 RESID 16 (S): CA 61.011 61.011 60.771 0.240 RESID 16 (S): CB 63.004 63.004 62.922 0.082 RESID 16 (S): H 8.139 8.139 8.243 -0.104 RESID 17 (T): N 110.397 110.397 110.334 0.063 RESID 17 (T): HA 4.558 4.558 4.455 0.102 RESID 17 (T): CA 61.987 61.987 61.586 0.401 RESID 17 (T): CB 70.459 70.459 69.796 0.663 RESID 17 (T): H 7.549 7.549 7.449 0.100 RESID 18 (Y): N 120.956 120.956 122.478 -1.522 RESID 18 (Y): HA 5.168 5.168 4.498 0.670 RESID 18 (Y): CA 54.823 54.823 56.877 -2.054 RESID 18 (Y): CB 37.740 37.740 39.348 -1.608 RESID 18 (Y): H 7.365 7.365 7.695 -0.330 RESID 19 (Q): N 119.670 119.670 119.255 0.415 RESID 19 (Q): HA 5.052 5.052 4.762 0.290 RESID 19 (Q): CA 54.386 54.386 54.364 0.023 RESID 19 (Q): CB 31.447 31.447 30.773 0.674 RESID 19 (Q): H 9.372 9.372 8.871 0.501 RESID 20 (Y): N 126.395 126.395 128.091 -1.696 RESID 20 (Y): HA 4.102 4.102 4.326 -0.224 RESID 20 (Y): CA 59.374 59.374 59.550 -0.176 RESID 20 (Y): CB 39.026 39.026 38.980 0.046 RESID 20 (Y): H 9.433 9.433 9.056 0.377 RESID 21 (D): N 128.962 128.962 127.477 1.485 RESID 21 (D): HA 4.880 4.880 4.912 -0.032 RESID 21 (D): CA 52.333 52.333 53.226 -0.893 RESID 21 (D): CB 42.332 42.332 41.264 1.068 RESID 21 (D): H 8.128 8.128 8.278 -0.150 RESID 22 (E): N 124.636 124.636 122.571 2.065 RESID 22 (E): HA 3.798 3.798 3.784 0.014 RESID 22 (E): CA 58.633 58.633 58.661 -0.028 RESID 22 (E): CB 29.712 29.712 28.911 0.801 RESID 22 (E): H 8.768 8.768 8.656 0.112 RESID 23 (T): N 112.402 112.402 112.420 -0.018 RESID 23 (T): HA 4.045 4.045 4.103 -0.058 RESID 23 (T): CA 65.526 65.526 63.751 1.775 RESID 23 (T): CB 68.434 68.434 69.037 -0.603 RESID 23 (T): H 8.031 8.031 8.127 -0.096 RESID 24 (S): N 113.712 113.712 115.519 -1.807 RESID 24 (S): HA 4.327 4.327 4.480 -0.153 RESID 24 (S): CA 59.046 59.046 58.751 0.295 RESID 24 (S): CB 65.024 65.024 65.169 -0.145 RESID 24 (S): H 7.503 7.503 7.706 -0.203 RESID 25 (G): N 111.227 111.227 107.666 3.561 RESID 25 (G): CA 45.627 45.627 44.947 0.680 RESID 25 (G): H 8.304 8.304 8.067 0.237 RESID 26 (Y): N 117.907 117.907 119.491 -1.584 RESID 26 (Y): HA 5.387 5.387 4.821 0.566 RESID 26 (Y): CA 55.006 55.006 56.776 -1.770 RESID 26 (Y): CB 40.743 40.743 41.096 -0.353 RESID 26 (Y): H 7.951 7.951 7.229 0.722 RESID 27 (Y): N 116.474 116.474 117.464 -0.990 RESID 27 (Y): HA 5.358 5.358 4.961 0.397 RESID 27 (Y): CA 58.243 58.243 57.955 0.289 RESID 27 (Y): CB 41.412 41.412 40.365 1.047 RESID 27 (Y): H 9.253 9.253 9.232 0.021 RESID 28 (Y): N 122.756 122.756 123.593 -0.837 RESID 28 (Y): HA 4.778 4.778 4.147 0.631 RESID 28 (Y): CA 56.983 56.983 55.151 1.833 RESID 28 (Y): CB 41.995 41.995 41.343 0.652 RESID 28 (Y): H 9.686 9.686 9.340 0.346 RESID 29 (D): N 125.994 125.994 126.347 -0.353 RESID 29 (D): HA 4.752 4.752 4.274 0.478 RESID 29 (D): CA 49.202 49.202 50.526 -1.325 RESID 29 (D): CB 42.165 42.165 40.499 1.666 RESID 29 (D): H 7.954 7.954 8.257 -0.303 RESID 30 (P): HA 4.070 4.070 3.942 0.128 RESID 30 (P): CA 63.608 63.608 64.109 -0.501 RESID 30 (P): CB 32.592 32.592 31.685 0.907 RESID 31 (Q): N 115.244 115.244 115.805 -0.561 RESID 31 (Q): HA 4.232 4.232 4.133 0.099 RESID 31 (Q): CA 58.517 58.517 57.602 0.915 RESID 31 (Q): CB 29.305 29.305 28.811 0.495 RESID 31 (Q): H 7.989 7.989 8.288 -0.299 RESID 32 (T): N 104.641 104.641 105.970 -1.329 RESID 32 (T): HA 4.332 4.332 4.413 -0.081 RESID 32 (T): CA 61.768 61.768 62.007 -0.239 RESID 32 (T): CB 71.212 71.212 71.727 -0.515 RESID 32 (T): H 6.765 6.765 7.611 -0.846 RESID 33 (G): N 111.318 111.318 111.897 -0.579 RESID 33 (G): CA 45.527 45.527 45.876 -0.349 RESID 33 (G): H 8.439 8.439 8.145 0.294 RESID 34 (L): N 118.537 118.537 117.052 1.485 RESID 34 (L): HA 4.601 4.601 5.140 -0.539 RESID 34 (L): CA 54.021 54.021 53.120 0.901 RESID 34 (L): CB 44.529 44.529 44.891 -0.362 RESID 34 (L): H 7.422 7.422 7.126 0.296 RESID 35 (Y): N 116.166 116.166 115.701 0.465 RESID 35 (Y): HA 5.522 5.522 5.329 0.193 RESID 35 (Y): CA 57.246 57.246 57.220 0.026 RESID 35 (Y): CB 40.876 40.876 42.708 -1.831 RESID 35 (Y): H 8.692 8.692 8.800 -0.108 RESID 36 (Y): N 121.442 121.442 120.461 0.981 RESID 36 (Y): HA 4.956 4.956 4.594 0.362 RESID 36 (Y): CA 56.977 56.977 56.284 0.693 RESID 36 (Y): CB 42.714 42.714 42.550 0.164 RESID 36 (Y): H 9.745 9.745 9.129 0.616 RESID 37 (D): N 127.129 127.129 121.529 5.600 RESID 37 (D): HA 5.241 5.241 4.724 0.517 RESID 37 (D): CA 49.282 49.282 49.327 -0.045 RESID 37 (D): CB 42.859 42.859 43.986 -1.127 RESID 37 (D): H 8.029 8.029 7.019 1.010 RESID 38 (P): HA 4.079 4.079 4.425 -0.346 RESID 38 (P): CA 63.729 63.729 64.280 -0.551 RESID 38 (P): CB 32.488 32.488 32.592 -0.104 RESID 39 (N): N 115.838 115.838 116.457 -0.619 RESID 39 (N): HA 4.678 4.678 4.578 0.100 RESID 39 (N): CA 55.719 55.719 54.851 0.868 RESID 39 (N): CB 38.987 38.987 39.712 -0.725 RESID 39 (N): H 8.232 8.232 8.394 -0.162 RESID 40 (S): N 112.476 112.476 115.310 -2.834 RESID 40 (S): HA 4.346 4.346 4.717 -0.371 RESID 40 (S): CA 58.832 58.832 57.430 1.402 RESID 40 (S): CB 64.576 64.576 63.565 1.011 RESID 40 (S): H 7.371 7.371 8.252 -0.881 RESID 41 (Q): N 114.329 114.329 121.843 -7.514 RESID 41 (Q): HA 3.780 3.780 3.907 -0.127 RESID 41 (Q): CA 58.162 58.162 55.732 2.430 RESID 41 (Q): CB 25.977 25.977 28.606 -2.629 RESID 41 (Q): H 8.203 8.203 8.621 -0.418 RESID 42 (Y): N 115.202 115.202 117.922 -2.720 RESID 42 (Y): HA 5.521 5.521 4.881 0.640 RESID 42 (Y): CA 56.636 56.636 57.259 -0.623 RESID 42 (Y): CB 40.381 40.381 37.678 2.704 RESID 42 (Y): H 7.621 7.621 7.474 0.147 RESID 43 (Y): N 118.608 118.608 124.350 -5.742 RESID 43 (Y): HA 5.695 5.695 4.776 0.919 RESID 43 (Y): CA 57.321 57.321 58.355 -1.034 RESID 43 (Y): CB 41.858 41.858 38.944 2.914 RESID 43 (Y): H 9.724 9.724 8.867 0.857 RESID 44 (Y): N 121.727 121.727 127.924 -6.197 RESID 44 (Y): HA 5.182 5.182 4.522 0.660 RESID 44 (Y): CA 56.548 56.548 58.324 -1.776 RESID 44 (Y): CB 42.263 42.263 39.194 3.069 RESID 44 (Y): H 9.594 9.594 9.472 0.122 RESID 45 (N): N 125.423 125.423 127.248 -1.825 RESID 45 (N): HA 5.005 5.005 4.807 0.198 RESID 45 (N): CA 50.920 50.920 50.916 0.004 RESID 45 (N): CB 39.271 39.271 38.390 0.881 RESID 45 (N): H 8.244 8.244 8.718 -0.474 RESID 46 (A): N 126.039 126.039 127.978 -1.939 RESID 46 (A): HA 3.777 3.777 3.795 -0.018 RESID 46 (A): CA 53.773 53.773 54.591 -0.818 RESID 46 (A): CB 19.155 19.155 18.688 0.467 RESID 46 (A): H 8.974 8.974 8.230 0.744 RESID 47 (Q): N 116.850 116.850 118.661 -1.811 RESID 47 (Q): HA 4.294 4.294 4.115 0.179 RESID 47 (Q): CA 58.628 58.628 58.415 0.213 RESID 47 (Q): CB 28.523 28.523 28.985 -0.462 RESID 47 (Q): H 8.349 8.349 8.333 0.016 RESID 48 (S): N 111.872 111.872 112.312 -0.440 RESID 48 (S): HA 4.474 4.474 4.612 -0.138 RESID 48 (S): CA 57.580 57.580 57.896 -0.316 RESID 48 (S): CB 64.262 64.262 63.707 0.555 RESID 48 (S): H 7.544 7.544 7.886 -0.342 RESID 49 (Q): N 118.063 118.063 115.268 2.795 RESID 49 (Q): HA 3.721 3.721 3.645 0.076 RESID 49 (Q): CA 57.175 57.175 57.014 0.161 RESID 49 (Q): CB 25.933 25.933 25.960 -0.027 RESID 49 (Q): H 7.969 7.969 7.673 0.296 RESID 50 (Q): N 116.254 116.254 117.361 -1.107 RESID 50 (Q): HA 4.819 4.819 4.661 0.158 RESID 50 (Q): CA 54.501 54.501 53.854 0.647 RESID 50 (Q): CB 33.410 33.410 30.816 2.594 RESID 50 (Q): H 7.180 7.180 7.303 -0.123 RESID 51 (Y): N 121.463 121.463 120.356 1.107 RESID 51 (Y): HA 5.680 5.680 5.087 0.593 RESID 51 (Y): CA 58.170 58.170 57.184 0.986 RESID 51 (Y): CB 40.066 40.066 39.517 0.549 RESID 51 (Y): H 8.931 8.931 8.741 0.190 RESID 52 (L): N 122.429 122.429 121.879 0.550 RESID 52 (L): HA 5.548 5.548 5.575 -0.027 RESID 52 (L): CA 54.433 54.433 53.438 0.995 RESID 52 (L): CB 48.049 48.049 46.546 1.503 RESID 52 (L): H 9.726 9.726 9.015 0.711 RESID 53 (Y): N 117.639 117.639 114.560 3.079 RESID 53 (Y): HA 5.877 5.877 5.278 0.599 RESID 53 (Y): CA 55.717 55.717 56.122 -0.405 RESID 53 (Y): CB 42.127 42.127 41.731 0.396 RESID 53 (Y): H 9.533 9.533 9.186 0.347 RESID 54 (W): N 122.206 122.206 125.964 -3.758 RESID 54 (W): HA 4.506 4.506 4.534 -0.028 RESID 54 (W): CA 56.813 56.813 55.696 1.117 RESID 54 (W): CB 30.348 30.348 29.504 0.844 RESID 54 (W): H 9.253 9.253 9.293 -0.040 RESID 55 (D): N 128.978 128.978 128.753 0.225 RESID 55 (D): HA 4.695 4.695 4.537 0.158 RESID 55 (D): CA 51.883 51.883 52.656 -0.773 RESID 55 (D): CB 42.843 42.843 40.526 2.317 RESID 55 (D): H 8.031 8.031 7.521 0.510 RESID 56 (G): N 111.521 111.521 112.228 -0.707 RESID 56 (G): CA 46.775 46.775 46.102 0.673 RESID 56 (G): H 8.548 8.548 7.896 0.652 RESID 57 (E): N 120.202 120.202 119.221 0.981 RESID 57 (E): HA 4.293 4.293 4.058 0.235 RESID 57 (E): CA 58.318 58.318 58.308 0.010 RESID 57 (E): CB 29.883 29.883 29.624 0.259 RESID 57 (E): H 8.188 8.188 7.697 0.491 RESID 58 (R): N 116.912 116.912 116.278 0.634 RESID 58 (R): HA 4.131 4.131 4.401 -0.270 RESID 58 (R): CA 56.442 56.442 55.102 1.340 RESID 58 (R): CB 31.887 31.887 31.268 0.619 RESID 58 (R): H 7.636 7.636 7.340 0.295 RESID 59 (R): N 116.563 116.563 118.232 -1.669 RESID 59 (R): HA 3.237 3.237 3.137 0.100 RESID 59 (R): CA 56.732 56.732 57.006 -0.274 RESID 59 (R): CB 26.634 26.634 27.709 -1.075 RESID 59 (R): H 7.878 7.878 7.779 0.099 RESID 60 (T): N 109.170 109.170 111.291 -2.121 RESID 60 (T): HA 4.516 4.516 4.645 -0.129 RESID 60 (T): CA 60.050 60.050 59.487 0.563 RESID 60 (T): CB 69.758 69.758 71.729 -1.971 RESID 60 (T): H 6.591 6.591 6.745 -0.154 RESID 61 (Y): N 120.491 120.491 120.423 0.068 RESID 61 (Y): HA 5.075 5.075 5.235 -0.160 RESID 61 (Y): CA 57.393 57.393 56.093 1.300 RESID 61 (Y): CB 40.381 40.381 40.232 0.149 RESID 61 (Y): H 7.474 7.474 8.209 -0.735 RESID 62 (V): N 123.115 123.115 118.212 4.903 RESID 62 (V): HA 4.644 4.644 4.686 -0.042 RESID 62 (V): CA 58.610 58.610 57.866 0.744 RESID 62 (V): CB 34.418 34.418 34.151 0.267 RESID 62 (V): H 9.176 9.176 8.356 0.820 RESID 63 (P): HA 4.764 4.764 4.803 -0.039 RESID 63 (P): CA 63.641 63.641 62.488 1.153 RESID 63 (P): CB 32.558 32.558 31.408 1.150 RESID 64 (A): N 126.032 126.032 130.678 -4.646 RESID 64 (A): HA 4.645 4.645 4.536 0.109 RESID 64 (A): CA 52.126 52.126 51.089 1.037 RESID 64 (A): CB 19.752 19.752 18.157 1.595 RESID 64 (A): H 8.708 8.708 8.413 0.295 RESID 65 (L): N 120.884 120.884 116.765 4.119 RESID 65 (L): HA 4.491 4.491 4.288 0.203 RESID 65 (L): CA 55.656 55.656 54.340 1.316 RESID 65 (L): CB 42.638 42.638 41.632 1.006 RESID 65 (L): H 8.469 8.469 7.554 0.915 RESID 66 (E): N 115.912 115.912 121.088 -5.176 RESID 66 (E): HA 4.546 4.546 3.934 0.612 RESID 66 (E): CA 55.780 55.780 58.630 -2.850 RESID 66 (E): CB 33.027 33.027 29.517 3.510 RESID 66 (E): H 8.328 8.328 8.827 -0.499 RESID 67 (Q): N 120.380 120.380 114.120 6.260 RESID 67 (Q): HA 4.482 4.482 3.953 0.529 RESID 67 (Q): CA 55.771 55.771 57.221 -1.450 RESID 67 (Q): CB 29.740 29.740 27.422 2.318 RESID 67 (Q): H 8.478 8.478 8.472 0.006 RESID 68 (S): N 116.287 116.287 113.132 3.155 RESID 68 (S): HA 4.575 4.575 4.555 0.020 RESID 68 (S): CA 58.309 58.309 58.363 -0.054 RESID 68 (S): CB 64.119 64.119 63.703 0.417 RESID 68 (S): H 8.370 8.370 8.054 0.316 RESID 69 (A): N 125.968 125.968 123.896 2.072 RESID 69 (A): HA 4.443 4.443 4.545 -0.102 RESID 69 (A): CA 52.982 52.982 51.883 1.099 RESID 69 (A): CB 19.365 19.365 21.167 -1.802 RESID 69 (A): H 8.533 8.533 7.555 0.978 RESID 70 (D): N 118.262 118.262 120.239 -1.977 RESID 70 (D): HA 4.682 4.682 4.319 0.363 RESID 70 (D): CA 54.469 54.469 55.632 -1.163 RESID 70 (D): CB 41.379 41.379 40.290 1.089 RESID 70 (D): H 8.300 8.300 8.794 -0.494 RESID 71 (G): N 108.495 108.495 106.146 2.349 RESID 71 (G): CA 45.822 45.822 44.794 1.028 RESID 71 (G): H 8.291 8.291 7.740 0.551 RESID 72 (H): N 118.240 118.240 120.411 -2.171 RESID 72 (H): HA 4.767 4.767 4.500 0.267 RESID 72 (H): CA 55.846 55.846 56.825 -0.979 RESID 72 (H): CB 29.363 29.363 27.924 1.439 RESID 72 (H): H 8.354 8.354 8.595 -0.240 RESID 73 (K): N 121.591 121.591 123.205 -1.614 RESID 73 (K): HA 4.443 4.443 4.552 -0.109 RESID 73 (K): CA 56.601 56.601 54.632 1.969 RESID 73 (K): CB 33.133 33.133 34.039 -0.906 RESID 73 (K): H 8.457 8.457 7.735 0.722 RESID 74 (E): N 122.169 122.169 120.166 2.003 RESID 74 (E): HA 4.494 4.494 4.142 0.352 RESID 74 (E): CA 56.565 56.565 57.925 -1.360 RESID 74 (E): CB 30.327 30.327 30.072 0.255 RESID 74 (E): H 8.669 8.669 8.686 -0.017 RESID 75 (T): N 114.560 114.560 108.585 5.975 RESID 75 (T): HA 4.463 4.463 3.939 0.524 RESID 75 (T): CA 61.998 61.998 62.593 -0.595 RESID 75 (T): CB 69.901 69.901 67.508 2.393 RESID 75 (T): H 8.313 8.313 8.036 0.277 RESID 76 (G): N 110.986 110.986 110.674 0.312 RESID 76 (G): CA 45.394 45.394 44.698 0.696 RESID 76 (G): H 8.493 8.493 8.070 0.423 RESID 77 (A): N 123.316 123.316 128.027 -4.711 RESID 77 (A): HA 4.634 4.634 4.601 0.033 RESID 77 (A): CA 50.611 50.611 50.306 0.305 RESID 77 (A): CB 18.471 18.471 19.894 -1.423 RESID 77 (A): H 8.025 8.025 7.895 0.130 RESID 78 (P): HA 4.728 4.728 4.561 0.167 RESID 78 (P): CA 62.969 62.969 62.919 0.050 RESID 79 (S): N 116.876 116.876 116.362 0.514 RESID 79 (S): HA 4.543 4.543 4.527 0.016 RESID 79 (S): CA 58.548 58.548 57.268 1.280 RESID 79 (S): CB 63.972 63.972 63.562 0.410 RESID 79 (S): H 8.627 8.627 7.916 0.711 RESID 80 (K): N 122.282 122.282 124.961 -2.679 RESID 80 (K): HA 4.397 4.397 4.284 0.113 RESID 80 (K): CA 56.628 56.628 54.703 1.925 RESID 80 (K): CB 33.268 33.268 30.297 2.971 RESID 80 (K): H 8.359 8.359 8.468 -0.109 RESID 81 (E): N 121.390 121.390 117.203 4.187 RESID 81 (E): HA 4.387 4.387 3.962 0.425 RESID 81 (E): CA 56.773 56.773 57.940 -1.167 RESID 81 (E): CB 30.374 30.374 27.837 2.537 RESID 81 (E): H 8.521 8.521 8.530 -0.009 RESID 82 (G): N 109.657 109.657 105.035 4.622 RESID 82 (G): CA 45.733 45.733 45.498 0.235 RESID 82 (G): H 8.491 8.491 7.985 0.506 RESID 83 (K): N 120.424 120.424 120.984 -0.560 RESID 83 (K): HA 4.395 4.395 4.367 0.028 RESID 83 (K): CA 56.900 56.900 57.442 -0.542 RESID 83 (K): CB 33.222 33.222 32.851 0.371 RESID 83 (K): H 8.237 8.237 7.908 0.329 RESID 84 (E): N 120.758 120.758 119.538 1.220 RESID 84 (E): HA 4.378 4.378 4.169 0.209 RESID 84 (E): CA 56.735 56.735 59.005 -2.269 RESID 84 (E): CB 30.602 30.602 29.260 1.342 RESID 84 (E): H 8.571 8.571 8.556 0.015 RESID 85 (K): N 122.155 122.155 115.436 6.719 RESID 85 (K): HA 4.411 4.411 4.541 -0.130 RESID 85 (K): CA 56.321 56.321 56.232 0.089 RESID 85 (K): CB 33.193 33.193 32.125 1.068 RESID 85 (K): H 8.558 8.558 8.104 0.454 RESID 86 (K): N 122.185 122.185 122.176 0.009 RESID 86 (K): HA 4.372 4.372 4.218 0.154 RESID 86 (K): CA 56.669 56.669 58.320 -1.651 RESID 86 (K): CB 33.268 33.268 33.231 0.037 RESID 86 (K): H 8.397 8.397 8.244 0.153 RESID 87 (E): N 124.443 124.443 118.196 6.247 RESID 87 (E): HA 4.524 4.524 3.929 0.595 RESID 87 (E): CA 58.257 58.257 57.289 0.968 RESID 87 (E): CB 33.559 33.559 28.070 5.489 RESID 87 (E): H 8.175 8.175 7.929 0.246 RESID 89 (H): HA 4.787 4.787 4.218 0.569 RESID 89 (H): CA 55.754 55.754 56.362 -0.608 RESID 89 (H): CB 30.327 30.327 27.777 2.550 RESID 90 (K): N 122.178 122.178 121.732 0.446 RESID 90 (K): HA 4.397 4.397 4.566 -0.169 RESID 90 (K): CA 56.597 56.597 56.268 0.329 RESID 90 (K): CB 33.222 33.222 32.395 0.827 RESID 90 (K): H 8.335 8.335 8.079 0.256 RESID 91 (T): N 121.268 121.268 123.555 -2.287 RESID 91 (T): HA 4.453 4.453 4.386 0.067 RESID 91 (T): CA 61.956 61.956 63.173 -1.218 RESID 91 (T): CB 69.916 69.916 68.392 1.524 RESID 91 (T): H 8.047 8.047 8.645 -0.598 N HA C CA CB H RESID 6 (S): 2.384 0.043 ----- -0.031 0.472 0.252 RESID 7 (Y): -0.342 0.218 ----- -0.466 1.042 0.140 RESID 8 (S): 0.607 0.604 ----- -0.203 0.316 0.860 RESID 9 (Q): 1.369 -0.126 ----- 1.862 0.161 0.329 RESID 10 (Y): 0.288 0.159 ----- -1.519 1.673 0.057 RESID 11 (P): ----- 0.133 ----- -0.542 -0.358 ----- RESID 12 (V): 1.003 -0.521 ----- 0.521 0.795 -0.333 RESID 13 (P): ----- -0.558 ----- 0.841 -0.878 ----- RESID 14 (D): 1.657 0.103 ----- -0.142 -2.479 0.049 RESID 15 (V): -5.982 0.338 ----- -1.138 -0.119 -0.146 RESID 16 (S): 1.735 0.228 ----- 0.240 0.082 -0.104 RESID 17 (T): 0.063 0.102 ----- 0.401 0.663 0.100 RESID 18 (Y): -1.522 0.670 ----- -2.054 -1.608 -0.330 RESID 19 (Q): 0.415 0.290 ----- 0.023 0.674 0.501 RESID 20 (Y): -1.696 -0.224 ----- -0.176 0.046 0.377 RESID 21 (D): 1.485 -0.032 ----- -0.893 1.068 -0.150 RESID 22 (E): 2.065 0.014 ----- -0.028 0.801 0.112 RESID 23 (T): -0.018 -0.058 ----- 1.775 -0.603 -0.096 RESID 24 (S): -1.807 -0.153 ----- 0.295 -0.145 -0.203 RESID 25 (G): 3.561 ----- ----- 0.680 ----- 0.237 RESID 26 (Y): -1.584 0.566 ----- -1.770 -0.353 0.722 RESID 27 (Y): -0.990 0.397 ----- 0.289 1.047 0.021 RESID 28 (Y): -0.837 0.631 ----- 1.833 0.652 0.346 RESID 29 (D): -0.353 0.478 ----- -1.325 1.666 -0.303 RESID 30 (P): ----- 0.128 ----- -0.501 0.907 ----- RESID 31 (Q): -0.561 0.099 ----- 0.915 0.495 -0.299 RESID 32 (T): -1.329 -0.081 ----- -0.239 -0.515 -0.846 RESID 33 (G): -0.579 ----- ----- -0.349 ----- 0.294 RESID 34 (L): 1.485 -0.539 ----- 0.901 -0.362 0.296 RESID 35 (Y): 0.465 0.193 ----- 0.026 -1.831 -0.108 RESID 36 (Y): 0.981 0.362 ----- 0.693 0.164 0.616 RESID 37 (D): 5.600 0.517 ----- -0.045 -1.127 1.010 RESID 38 (P): ----- -0.346 ----- -0.551 -0.104 ----- RESID 39 (N): -0.619 0.100 ----- 0.868 -0.725 -0.162 RESID 40 (S): -2.834 -0.371 ----- 1.402 1.011 -0.881 RESID 41 (Q): -7.514 -0.127 ----- 2.430 -2.629 -0.418 RESID 42 (Y): -2.720 0.640 ----- -0.623 2.704 0.147 RESID 43 (Y): -5.742 0.919 ----- -1.034 2.914 0.857 RESID 44 (Y): -6.197 0.660 ----- -1.776 3.069 0.122 RESID 45 (N): -1.825 0.198 ----- 0.004 0.881 -0.474 RESID 46 (A): -1.939 -0.018 ----- -0.818 0.467 0.744 RESID 47 (Q): -1.811 0.179 ----- 0.213 -0.462 0.016 RESID 48 (S): -0.440 -0.138 ----- -0.316 0.555 -0.342 RESID 49 (Q): 2.795 0.076 ----- 0.161 -0.027 0.296 RESID 50 (Q): -1.107 0.158 ----- 0.647 2.594 -0.123 RESID 51 (Y): 1.107 0.593 ----- 0.986 0.549 0.190 RESID 52 (L): 0.550 -0.027 ----- 0.995 1.503 0.711 RESID 53 (Y): 3.079 0.599 ----- -0.405 0.396 0.347 RESID 54 (W): -3.758 -0.028 ----- 1.117 0.844 -0.040 RESID 55 (D): 0.225 0.158 ----- -0.773 2.317 0.510 RESID 56 (G): -0.707 ----- ----- 0.673 ----- 0.652 RESID 57 (E): 0.981 0.235 ----- 0.010 0.259 0.491 RESID 58 (R): 0.634 -0.270 ----- 1.340 0.619 0.295 RESID 59 (R): -1.669 0.100 ----- -0.274 -1.075 0.099 RESID 60 (T): -2.121 -0.129 ----- 0.563 -1.971 -0.154 RESID 61 (Y): 0.068 -0.160 ----- 1.300 0.149 -0.735 RESID 62 (V): 4.903 -0.042 ----- 0.744 0.267 0.820 RESID 63 (P): ----- -0.039 ----- 1.153 1.150 ----- RESID 64 (A): -4.646 0.109 ----- 1.037 1.595 0.295 RESID 65 (L): 4.119 0.203 ----- 1.316 1.006 0.915 RESID 66 (E): -5.176 0.612 ----- -2.850 3.510 -0.499 RESID 67 (Q): 6.260 0.529 ----- -1.450 2.318 0.006 RESID 68 (S): 3.155 0.020 ----- -0.054 0.417 0.316 RESID 69 (A): 2.072 -0.102 ----- 1.099 -1.802 0.978 RESID 70 (D): -1.977 0.363 ----- -1.163 1.089 -0.494 RESID 71 (G): 2.349 ----- ----- 1.028 ----- 0.551 RESID 72 (H): -2.171 0.267 ----- -0.979 1.439 -0.240 RESID 73 (K): -1.614 -0.109 ----- 1.969 -0.906 0.722 RESID 74 (E): 2.003 0.352 ----- -1.360 0.255 -0.017 RESID 75 (T): 5.975 0.524 ----- -0.595 2.393 0.277 RESID 76 (G): 0.312 ----- ----- 0.696 ----- 0.423 RESID 77 (A): -4.711 0.033 ----- 0.305 -1.423 0.130 RESID 78 (P): ----- 0.167 ----- 0.050 ----- ----- RESID 79 (S): 0.514 0.016 ----- 1.280 0.410 0.711 RESID 80 (K): -2.679 0.113 ----- 1.925 2.971 -0.109 RESID 81 (E): 4.187 0.425 ----- -1.167 2.537 -0.009 RESID 82 (G): 4.622 ----- ----- 0.235 ----- 0.506 RESID 83 (K): -0.560 0.028 ----- -0.542 0.371 0.329 RESID 84 (E): 1.220 0.209 ----- -2.269 1.342 0.015 RESID 85 (K): 6.719 -0.130 ----- 0.089 1.068 0.454 RESID 86 (K): 0.009 0.154 ----- -1.651 0.037 0.153 RESID 87 (E): 6.247 0.595 ----- 0.968 5.489 0.246 RESID 89 (H): ----- 0.569 ----- -0.608 2.550 ----- RESID 90 (K): 0.446 -0.169 ----- 0.329 0.827 0.256 RESID 91 (T): -2.287 0.067 ----- -1.218 1.524 -0.598 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 79 Average Difference: -0.108 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 80 Average Difference: -0.148 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 86 Average Difference: -0.127 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.539 ppm Count: 79 Average Difference: -0.623 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 79 Average Difference: -0.143 +/- 0.427 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 120.978 2.311 RESID 5 (E): HA 4.534 4.534 4.218 0.316 RESID 5 (E): CA 63.240 63.240 56.970 6.270 RESID 5 (E): CB 32.225 32.225 30.126 2.099 RESID 5 (E): H 8.538 8.538 8.659 -0.121 RESID 6 (S): N 115.506 115.506 109.802 5.704 RESID 6 (S): HA 4.552 4.552 4.449 0.103 RESID 6 (S): CA 58.231 58.231 58.070 0.161 RESID 6 (S): CB 64.028 64.028 63.802 0.226 RESID 6 (S): H 8.435 8.435 8.171 0.264 RESID 7 (Y): N 121.104 121.104 123.487 -2.383 RESID 7 (Y): HA 4.742 4.742 4.453 0.289 RESID 7 (Y): CA 57.611 57.611 59.302 -1.691 RESID 7 (Y): CB 39.176 39.176 38.833 0.343 RESID 7 (Y): H 8.137 8.137 7.885 0.252 RESID 8 (S): N 116.875 116.875 120.821 -3.946 RESID 8 (S): HA 4.539 4.539 4.430 0.109 RESID 8 (S): CA 58.327 58.327 57.999 0.328 RESID 8 (S): CB 63.958 63.958 63.702 0.256 RESID 8 (S): H 8.364 8.364 8.155 0.209 RESID 9 (Q): N 120.999 120.999 119.460 1.539 RESID 9 (Q): HA 4.443 4.443 4.404 0.039 RESID 9 (Q): CA 56.678 56.678 56.131 0.547 RESID 9 (Q): CB 30.372 30.372 30.295 0.077 RESID 9 (Q): H 8.414 8.414 7.667 0.747 RESID 10 (Y): N 121.815 121.815 120.885 0.930 RESID 10 (Y): HA 4.974 4.974 4.825 0.149 RESID 10 (Y): CA 56.383 56.383 56.426 -0.043 RESID 10 (Y): CB 40.009 40.009 38.308 1.701 RESID 10 (Y): H 8.549 8.549 8.013 0.536 RESID 11 (P): HA 4.616 4.616 4.517 0.099 RESID 11 (P): CA 61.999 61.999 62.411 -0.412 RESID 11 (P): CB 32.203 32.203 32.776 -0.573 RESID 12 (V): N 120.450 120.450 119.383 1.067 RESID 12 (V): HA 3.800 3.800 4.458 -0.658 RESID 12 (V): CA 60.457 60.457 60.213 0.244 RESID 12 (V): CB 32.251 32.251 31.523 0.728 RESID 12 (V): H 8.074 8.074 8.335 -0.261 RESID 13 (P): HA 4.018 4.018 4.469 -0.451 RESID 13 (P): CA 63.180 63.180 62.592 0.589 RESID 13 (P): CB 32.632 32.632 33.008 -0.376 RESID 14 (D): N 120.579 120.579 118.552 2.027 RESID 14 (D): HA 4.711 4.711 4.665 0.046 RESID 14 (D): CA 52.074 52.074 52.478 -0.404 RESID 14 (D): CB 41.050 41.050 44.183 -3.133 RESID 14 (D): H 8.148 8.148 8.068 0.080 RESID 15 (V): N 120.884 120.884 124.799 -3.915 RESID 15 (V): HA 2.170 2.170 1.918 0.252 RESID 15 (V): CA 62.769 62.769 63.662 -0.893 RESID 15 (V): CB 30.897 30.897 31.348 -0.451 RESID 15 (V): H 8.161 8.161 8.253 -0.092 RESID 16 (S): N 116.885 116.885 116.386 0.499 RESID 16 (S): HA 4.294 4.294 4.190 0.104 RESID 16 (S): CA 61.011 61.011 60.575 0.437 RESID 16 (S): CB 63.004 63.004 63.082 -0.078 RESID 16 (S): H 8.139 8.139 8.628 -0.489 RESID 17 (T): N 110.397 110.397 111.886 -1.489 RESID 17 (T): HA 4.558 4.558 4.398 0.160 RESID 17 (T): CA 61.987 61.987 61.858 0.129 RESID 17 (T): CB 70.459 70.459 69.684 0.775 RESID 17 (T): H 7.549 7.549 7.349 0.200 RESID 18 (Y): N 120.956 120.956 122.372 -1.416 RESID 18 (Y): HA 5.168 5.168 4.502 0.666 RESID 18 (Y): CA 54.823 54.823 57.127 -2.304 RESID 18 (Y): CB 37.740 37.740 39.189 -1.449 RESID 18 (Y): H 7.365 7.365 7.453 -0.088 RESID 19 (Q): N 119.670 119.670 119.471 0.199 RESID 19 (Q): HA 5.052 5.052 4.778 0.274 RESID 19 (Q): CA 54.386 54.386 54.349 0.037 RESID 19 (Q): CB 31.447 31.447 30.908 0.539 RESID 19 (Q): H 9.372 9.372 8.980 0.392 RESID 20 (Y): N 126.395 126.395 128.530 -2.135 RESID 20 (Y): HA 4.102 4.102 4.344 -0.242 RESID 20 (Y): CA 59.374 59.374 59.241 0.133 RESID 20 (Y): CB 39.026 39.026 38.885 0.141 RESID 20 (Y): H 9.433 9.433 8.979 0.454 RESID 21 (D): N 128.962 128.962 127.362 1.600 RESID 21 (D): HA 4.880 4.880 4.806 0.074 RESID 21 (D): CA 52.333 52.333 52.496 -0.163 RESID 21 (D): CB 42.332 42.332 42.578 -0.246 RESID 21 (D): H 8.128 8.128 8.139 -0.011 RESID 22 (E): N 124.636 124.636 124.540 0.096 RESID 22 (E): HA 3.798 3.798 3.870 -0.072 RESID 22 (E): CA 58.633 58.633 58.497 0.136 RESID 22 (E): CB 29.712 29.712 29.171 0.541 RESID 22 (E): H 8.768 8.768 8.839 -0.071 RESID 23 (T): N 112.402 112.402 113.935 -1.533 RESID 23 (T): HA 4.045 4.045 4.089 -0.044 RESID 23 (T): CA 65.526 65.526 64.689 0.837 RESID 23 (T): CB 68.434 68.434 69.073 -0.639 RESID 23 (T): H 8.031 8.031 7.889 0.142 RESID 24 (S): N 113.712 113.712 113.311 0.401 RESID 24 (S): HA 4.327 4.327 4.577 -0.250 RESID 24 (S): CA 59.046 59.046 58.036 1.010 RESID 24 (S): CB 65.024 65.024 65.366 -0.342 RESID 24 (S): H 7.503 7.503 7.601 -0.098 RESID 25 (G): N 111.227 111.227 110.599 0.628 RESID 25 (G): CA 45.627 45.627 45.609 0.018 RESID 25 (G): H 8.304 8.304 8.146 0.158 RESID 26 (Y): N 117.907 117.907 118.682 -0.775 RESID 26 (Y): HA 5.387 5.387 4.832 0.555 RESID 26 (Y): CA 55.006 55.006 56.947 -1.941 RESID 26 (Y): CB 40.743 40.743 42.114 -1.371 RESID 26 (Y): H 7.951 7.951 7.299 0.652 RESID 27 (Y): N 116.474 116.474 117.455 -0.981 RESID 27 (Y): HA 5.358 5.358 5.125 0.233 RESID 27 (Y): CA 58.243 58.243 57.382 0.861 RESID 27 (Y): CB 41.412 41.412 40.932 0.480 RESID 27 (Y): H 9.253 9.253 9.070 0.183 RESID 28 (Y): N 122.756 122.756 124.489 -1.733 RESID 28 (Y): HA 4.778 4.778 4.356 0.422 RESID 28 (Y): CA 56.983 56.983 55.895 1.088 RESID 28 (Y): CB 41.995 41.995 41.327 0.668 RESID 28 (Y): H 9.686 9.686 9.454 0.232 RESID 29 (D): N 125.994 125.994 126.550 -0.556 RESID 29 (D): HA 4.752 4.752 4.245 0.507 RESID 29 (D): CA 49.202 49.202 49.350 -0.148 RESID 29 (D): CB 42.165 42.165 41.088 1.077 RESID 29 (D): H 7.954 7.954 7.996 -0.042 RESID 30 (P): HA 4.070 4.070 3.984 0.086 RESID 30 (P): CA 63.608 63.608 64.331 -0.722 RESID 30 (P): CB 32.592 32.592 31.641 0.951 RESID 31 (Q): N 115.244 115.244 117.207 -1.963 RESID 31 (Q): HA 4.232 4.232 4.209 0.023 RESID 31 (Q): CA 58.517 58.517 57.471 1.046 RESID 31 (Q): CB 29.305 29.305 29.595 -0.290 RESID 31 (Q): H 7.989 7.989 8.477 -0.488 RESID 32 (T): N 104.641 104.641 105.317 -0.676 RESID 32 (T): HA 4.332 4.332 4.492 -0.160 RESID 32 (T): CA 61.768 61.768 61.987 -0.219 RESID 32 (T): CB 71.212 71.212 71.530 -0.318 RESID 32 (T): H 6.765 6.765 7.646 -0.881 RESID 33 (G): N 111.318 111.318 110.946 0.372 RESID 33 (G): CA 45.527 45.527 44.879 0.648 RESID 33 (G): H 8.439 8.439 8.136 0.303 RESID 34 (L): N 118.537 118.537 120.363 -1.826 RESID 34 (L): HA 4.601 4.601 4.238 0.363 RESID 34 (L): CA 54.021 54.021 55.685 -1.664 RESID 34 (L): CB 44.529 44.529 42.495 2.034 RESID 34 (L): H 7.422 7.422 6.956 0.466 RESID 35 (Y): N 116.166 116.166 115.080 1.086 RESID 35 (Y): HA 5.522 5.522 5.230 0.292 RESID 35 (Y): CA 57.246 57.246 57.198 0.048 RESID 35 (Y): CB 40.876 40.876 42.065 -1.189 RESID 35 (Y): H 8.692 8.692 8.663 0.029 RESID 36 (Y): N 121.442 121.442 119.148 2.294 RESID 36 (Y): HA 4.956 4.956 4.651 0.305 RESID 36 (Y): CA 56.977 56.977 56.508 0.469 RESID 36 (Y): CB 42.714 42.714 42.897 -0.183 RESID 36 (Y): H 9.745 9.745 9.415 0.330 RESID 37 (D): N 127.129 127.129 120.179 6.950 RESID 37 (D): HA 5.241 5.241 4.762 0.479 RESID 37 (D): CA 49.282 49.282 49.384 -0.102 RESID 37 (D): CB 42.859 42.859 44.220 -1.361 RESID 37 (D): H 8.029 8.029 7.350 0.679 RESID 38 (P): HA 4.079 4.079 4.248 -0.169 RESID 38 (P): CA 63.729 63.729 64.729 -1.000 RESID 38 (P): CB 32.488 32.488 32.389 0.099 RESID 39 (N): N 115.838 115.838 115.879 -0.041 RESID 39 (N): HA 4.678 4.678 4.609 0.069 RESID 39 (N): CA 55.719 55.719 54.658 1.061 RESID 39 (N): CB 38.987 38.987 39.925 -0.938 RESID 39 (N): H 8.232 8.232 8.367 -0.135 RESID 40 (S): N 112.476 112.476 115.056 -2.580 RESID 40 (S): HA 4.346 4.346 4.641 -0.295 RESID 40 (S): CA 58.832 58.832 57.120 1.712 RESID 40 (S): CB 64.576 64.576 63.574 1.002 RESID 40 (S): H 7.371 7.371 8.259 -0.888 RESID 41 (Q): N 114.329 114.329 123.037 -8.708 RESID 41 (Q): HA 3.780 3.780 4.056 -0.276 RESID 41 (Q): CA 58.162 58.162 56.508 1.655 RESID 41 (Q): CB 25.977 25.977 28.395 -2.418 RESID 41 (Q): H 8.203 8.203 8.547 -0.344 RESID 42 (Y): N 115.202 115.202 118.400 -3.198 RESID 42 (Y): HA 5.521 5.521 4.822 0.699 RESID 42 (Y): CA 56.636 56.636 57.968 -1.332 RESID 42 (Y): CB 40.381 40.381 37.673 2.708 RESID 42 (Y): H 7.621 7.621 6.934 0.687 RESID 43 (Y): N 118.608 118.608 124.410 -5.802 RESID 43 (Y): HA 5.695 5.695 4.790 0.905 RESID 43 (Y): CA 57.321 57.321 58.638 -1.317 RESID 43 (Y): CB 41.858 41.858 39.460 2.398 RESID 43 (Y): H 9.724 9.724 9.004 0.720 RESID 44 (Y): N 121.727 121.727 125.822 -4.095 RESID 44 (Y): HA 5.182 5.182 4.615 0.567 RESID 44 (Y): CA 56.548 56.548 56.146 0.402 RESID 44 (Y): CB 42.263 42.263 39.617 2.646 RESID 44 (Y): H 9.594 9.594 8.952 0.642 RESID 45 (N): N 125.423 125.423 127.022 -1.599 RESID 45 (N): HA 5.005 5.005 4.701 0.304 RESID 45 (N): CA 50.920 50.920 50.676 0.244 RESID 45 (N): CB 39.271 39.271 38.439 0.832 RESID 45 (N): H 8.244 8.244 8.842 -0.598 RESID 46 (A): N 126.039 126.039 128.159 -2.120 RESID 46 (A): HA 3.777 3.777 3.240 0.537 RESID 46 (A): CA 53.773 53.773 54.656 -0.883 RESID 46 (A): CB 19.155 19.155 18.466 0.689 RESID 46 (A): H 8.974 8.974 8.210 0.764 RESID 47 (Q): N 116.850 116.850 117.570 -0.720 RESID 47 (Q): HA 4.294 4.294 4.097 0.197 RESID 47 (Q): CA 58.628 58.628 57.912 0.716 RESID 47 (Q): CB 28.523 28.523 28.909 -0.386 RESID 47 (Q): H 8.349 8.349 8.398 -0.049 RESID 48 (S): N 111.872 111.872 111.577 0.295 RESID 48 (S): HA 4.474 4.474 4.585 -0.111 RESID 48 (S): CA 57.580 57.580 58.522 -0.942 RESID 48 (S): CB 64.262 64.262 64.096 0.166 RESID 48 (S): H 7.544 7.544 7.617 -0.073 RESID 49 (Q): N 118.063 118.063 116.712 1.351 RESID 49 (Q): HA 3.721 3.721 3.702 0.019 RESID 49 (Q): CA 57.175 57.175 57.216 -0.041 RESID 49 (Q): CB 25.933 25.933 26.869 -0.936 RESID 49 (Q): H 7.969 7.969 7.654 0.315 RESID 50 (Q): N 116.254 116.254 118.201 -1.947 RESID 50 (Q): HA 4.819 4.819 4.488 0.331 RESID 50 (Q): CA 54.501 54.501 57.139 -2.638 RESID 50 (Q): CB 33.410 33.410 30.014 3.396 RESID 50 (Q): H 7.180 7.180 7.489 -0.309 RESID 51 (Y): N 121.463 121.463 120.217 1.246 RESID 51 (Y): HA 5.680 5.680 5.605 0.075 RESID 51 (Y): CA 58.170 58.170 57.721 0.449 RESID 51 (Y): CB 40.066 40.066 39.892 0.174 RESID 51 (Y): H 8.931 8.931 8.834 0.097 RESID 52 (L): N 122.429 122.429 122.379 0.050 RESID 52 (L): HA 5.548 5.548 5.547 0.001 RESID 52 (L): CA 54.433 54.433 53.318 1.115 RESID 52 (L): CB 48.049 48.049 46.786 1.263 RESID 52 (L): H 9.726 9.726 9.289 0.437 RESID 53 (Y): N 117.639 117.639 114.673 2.966 RESID 53 (Y): HA 5.877 5.877 5.422 0.455 RESID 53 (Y): CA 55.717 55.717 56.278 -0.561 RESID 53 (Y): CB 42.127 42.127 41.563 0.563 RESID 53 (Y): H 9.533 9.533 8.970 0.563 RESID 54 (W): N 122.206 122.206 124.558 -2.352 RESID 54 (W): HA 4.506 4.506 4.446 0.060 RESID 54 (W): CA 56.813 56.813 56.424 0.389 RESID 54 (W): CB 30.348 30.348 29.790 0.558 RESID 54 (W): H 9.253 9.253 9.335 -0.082 RESID 55 (D): N 128.978 128.978 128.983 -0.005 RESID 55 (D): HA 4.695 4.695 4.530 0.165 RESID 55 (D): CA 51.883 51.883 52.642 -0.758 RESID 55 (D): CB 42.843 42.843 40.551 2.292 RESID 55 (D): H 8.031 8.031 8.100 -0.069 RESID 56 (G): N 111.521 111.521 112.254 -0.733 RESID 56 (G): CA 46.775 46.775 45.468 1.307 RESID 56 (G): H 8.548 8.548 8.064 0.484 RESID 57 (E): N 120.202 120.202 121.232 -1.030 RESID 57 (E): HA 4.293 4.293 4.034 0.259 RESID 57 (E): CA 58.318 58.318 59.083 -0.765 RESID 57 (E): CB 29.883 29.883 29.835 0.047 RESID 57 (E): H 8.188 8.188 7.942 0.246 RESID 58 (R): N 116.912 116.912 116.830 0.082 RESID 58 (R): HA 4.131 4.131 4.097 0.034 RESID 58 (R): CA 56.442 56.442 56.254 0.188 RESID 58 (R): CB 31.887 31.887 30.484 1.403 RESID 58 (R): H 7.636 7.636 8.414 -0.778 RESID 59 (R): N 116.563 116.563 116.810 -0.247 RESID 59 (R): HA 3.237 3.237 3.139 0.098 RESID 59 (R): CA 56.732 56.732 56.675 0.057 RESID 59 (R): CB 26.634 26.634 26.827 -0.193 RESID 59 (R): H 7.878 7.878 7.533 0.345 RESID 60 (T): N 109.170 109.170 110.594 -1.424 RESID 60 (T): HA 4.516 4.516 4.568 -0.052 RESID 60 (T): CA 60.050 60.050 59.452 0.598 RESID 60 (T): CB 69.758 69.758 71.044 -1.286 RESID 60 (T): H 6.591 6.591 7.590 -0.999 RESID 61 (Y): N 120.491 120.491 121.618 -1.127 RESID 61 (Y): HA 5.075 5.075 5.290 -0.214 RESID 61 (Y): CA 57.393 57.393 56.662 0.731 RESID 61 (Y): CB 40.381 40.381 39.478 0.902 RESID 61 (Y): H 7.474 7.474 8.343 -0.869 RESID 62 (V): N 123.115 123.115 119.672 3.443 RESID 62 (V): HA 4.644 4.644 4.688 -0.044 RESID 62 (V): CA 58.610 58.610 58.086 0.524 RESID 62 (V): CB 34.418 34.418 34.102 0.315 RESID 62 (V): H 9.176 9.176 8.520 0.656 RESID 63 (P): HA 4.764 4.764 4.601 0.163 RESID 63 (P): CA 63.641 63.641 62.332 1.309 RESID 63 (P): CB 32.558 32.558 32.023 0.535 RESID 64 (A): N 126.032 126.032 128.068 -2.036 RESID 64 (A): HA 4.645 4.645 4.668 -0.023 RESID 64 (A): CA 52.126 52.126 53.462 -1.335 RESID 64 (A): CB 19.752 19.752 19.566 0.186 RESID 64 (A): H 8.708 8.708 8.345 0.363 RESID 65 (L): N 120.884 120.884 116.597 4.287 RESID 65 (L): HA 4.491 4.491 4.450 0.041 RESID 65 (L): CA 55.656 55.656 55.658 -0.003 RESID 65 (L): CB 42.638 42.638 42.868 -0.230 RESID 65 (L): H 8.469 8.469 7.640 0.829 RESID 66 (E): N 115.912 115.912 116.597 -0.685 RESID 66 (E): HA 4.546 4.546 4.427 0.119 RESID 66 (E): CA 55.780 55.780 56.571 -0.791 RESID 66 (E): CB 33.027 33.027 31.269 1.758 RESID 66 (E): H 8.328 8.328 8.285 0.043 RESID 67 (Q): N 120.380 120.380 118.255 2.125 RESID 67 (Q): HA 4.482 4.482 4.037 0.445 RESID 67 (Q): CA 55.771 55.771 56.921 -1.150 RESID 67 (Q): CB 29.740 29.740 28.529 1.211 RESID 67 (Q): H 8.478 8.478 8.488 -0.010 RESID 68 (S): N 116.287 116.287 112.499 3.788 RESID 68 (S): HA 4.575 4.575 4.128 0.447 RESID 68 (S): CA 58.309 58.309 58.528 -0.219 RESID 68 (S): CB 64.119 64.119 63.318 0.801 RESID 68 (S): H 8.370 8.370 8.619 -0.249 RESID 69 (A): N 125.968 125.968 124.906 1.062 RESID 69 (A): HA 4.443 4.443 3.943 0.500 RESID 69 (A): CA 52.982 52.982 52.825 0.157 RESID 69 (A): CB 19.365 19.365 18.282 1.083 RESID 69 (A): H 8.533 8.533 8.936 -0.403 RESID 70 (D): N 118.262 118.262 118.204 0.058 RESID 70 (D): HA 4.682 4.682 4.553 0.129 RESID 70 (D): CA 54.469 54.469 54.359 0.110 RESID 70 (D): CB 41.379 41.379 41.554 -0.175 RESID 70 (D): H 8.300 8.300 8.346 -0.046 RESID 71 (G): N 108.495 108.495 111.151 -2.656 RESID 71 (G): CA 45.822 45.822 45.873 -0.052 RESID 71 (G): H 8.291 8.291 8.742 -0.451 RESID 72 (H): N 118.240 118.240 119.397 -1.157 RESID 72 (H): HA 4.767 4.767 4.950 -0.183 RESID 72 (H): CA 55.846 55.846 55.090 0.756 RESID 72 (H): CB 29.363 29.363 30.180 -0.817 RESID 72 (H): H 8.354 8.354 8.567 -0.213 RESID 73 (K): N 121.591 121.591 118.703 2.888 RESID 73 (K): HA 4.443 4.443 4.654 -0.211 RESID 73 (K): CA 56.601 56.601 54.907 1.694 RESID 73 (K): CB 33.133 33.133 34.273 -1.140 RESID 73 (K): H 8.457 8.457 7.577 0.880 RESID 74 (E): N 122.169 122.169 120.033 2.136 RESID 74 (E): HA 4.494 4.494 4.169 0.325 RESID 74 (E): CA 56.565 56.565 58.827 -2.262 RESID 74 (E): CB 30.327 30.327 30.085 0.242 RESID 74 (E): H 8.669 8.669 8.786 -0.117 RESID 75 (T): N 114.560 114.560 108.687 5.873 RESID 75 (T): HA 4.463 4.463 4.582 -0.119 RESID 75 (T): CA 61.998 61.998 62.382 -0.384 RESID 75 (T): CB 69.901 69.901 71.514 -1.613 RESID 75 (T): H 8.313 8.313 8.080 0.233 RESID 76 (G): N 110.986 110.986 109.173 1.813 RESID 76 (G): CA 45.394 45.394 44.498 0.896 RESID 76 (G): H 8.493 8.493 8.064 0.429 RESID 77 (A): N 123.316 123.316 120.312 3.004 RESID 77 (A): HA 4.634 4.634 4.714 -0.080 RESID 77 (A): CA 50.611 50.611 51.197 -0.586 RESID 77 (A): CB 18.471 18.471 19.499 -1.028 RESID 77 (A): H 8.025 8.025 8.261 -0.236 RESID 78 (P): HA 4.728 4.728 4.682 0.046 RESID 78 (P): CA 62.969 62.969 62.059 0.910 RESID 79 (S): N 116.876 116.876 116.201 0.675 RESID 79 (S): HA 4.543 4.543 4.239 0.304 RESID 79 (S): CA 58.548 58.548 59.960 -1.412 RESID 79 (S): CB 63.972 63.972 63.162 0.810 RESID 79 (S): H 8.627 8.627 8.423 0.204 RESID 80 (K): N 122.282 122.282 126.114 -3.832 RESID 80 (K): HA 4.397 4.397 4.330 0.067 RESID 80 (K): CA 56.628 56.628 55.869 0.759 RESID 80 (K): CB 33.268 33.268 32.951 0.317 RESID 80 (K): H 8.359 8.359 8.458 -0.099 RESID 81 (E): N 121.390 121.390 118.889 2.501 RESID 81 (E): HA 4.387 4.387 3.958 0.429 RESID 81 (E): CA 56.773 56.773 57.203 -0.430 RESID 81 (E): CB 30.374 30.374 29.429 0.945 RESID 81 (E): H 8.521 8.521 7.939 0.582 RESID 82 (G): N 109.657 109.657 112.191 -2.534 RESID 82 (G): CA 45.733 45.733 45.253 0.480 RESID 82 (G): H 8.491 8.491 9.017 -0.526 RESID 83 (K): N 120.424 120.424 118.946 1.478 RESID 83 (K): HA 4.395 4.395 4.407 -0.012 RESID 83 (K): CA 56.900 56.900 55.758 1.142 RESID 83 (K): CB 33.222 33.222 33.359 -0.137 RESID 83 (K): H 8.237 8.237 8.114 0.123 RESID 84 (E): N 120.758 120.758 120.104 0.654 RESID 84 (E): HA 4.378 4.378 4.160 0.218 RESID 84 (E): CA 56.735 56.735 57.649 -0.914 RESID 84 (E): CB 30.602 30.602 29.450 1.153 RESID 84 (E): H 8.571 8.571 8.169 0.402 RESID 85 (K): N 122.155 122.155 123.138 -0.983 RESID 85 (K): HA 4.411 4.411 3.894 0.517 RESID 85 (K): CA 56.321 56.321 57.566 -1.245 RESID 85 (K): CB 33.193 33.193 31.128 2.066 RESID 85 (K): H 8.558 8.558 8.921 -0.363 RESID 86 (K): N 122.185 122.185 114.322 7.863 RESID 86 (K): HA 4.372 4.372 3.852 0.520 RESID 86 (K): CA 56.669 56.669 56.879 -0.210 RESID 86 (K): CB 33.268 33.268 29.135 4.133 RESID 86 (K): H 8.397 8.397 7.856 0.541 RESID 87 (E): N 124.443 124.443 118.994 5.449 RESID 87 (E): HA 4.524 4.524 3.985 0.539 RESID 87 (E): CA 58.257 58.257 56.939 1.318 RESID 87 (E): CB 33.559 33.559 28.529 5.029 RESID 87 (E): H 8.175 8.175 7.991 0.184 RESID 89 (H): HA 4.787 4.787 4.733 0.054 RESID 89 (H): CA 55.754 55.754 55.099 0.655 RESID 89 (H): CB 30.327 30.327 32.422 -2.095 RESID 90 (K): N 122.178 122.178 123.474 -1.296 RESID 90 (K): HA 4.397 4.397 4.589 -0.192 RESID 90 (K): CA 56.597 56.597 56.132 0.465 RESID 90 (K): CB 33.222 33.222 32.624 0.598 RESID 90 (K): H 8.335 8.335 8.637 -0.302 RESID 91 (T): N 121.268 121.268 115.949 5.319 RESID 91 (T): HA 4.453 4.453 4.630 -0.177 RESID 91 (T): CA 61.956 61.956 61.672 0.284 RESID 91 (T): CB 69.916 69.916 70.453 -0.537 RESID 91 (T): H 8.047 8.047 8.246 -0.199 N HA C CA CB H RESID 6 (S): 5.704 0.103 ----- 0.161 0.226 0.264 RESID 7 (Y): -2.383 0.289 ----- -1.691 0.343 0.252 RESID 8 (S): -3.946 0.109 ----- 0.328 0.256 0.209 RESID 9 (Q): 1.539 0.039 ----- 0.547 0.077 0.747 RESID 10 (Y): 0.930 0.149 ----- -0.043 1.701 0.536 RESID 11 (P): ----- 0.099 ----- -0.412 -0.573 ----- RESID 12 (V): 1.067 -0.658 ----- 0.244 0.728 -0.261 RESID 13 (P): ----- -0.451 ----- 0.589 -0.376 ----- RESID 14 (D): 2.027 0.046 ----- -0.404 -3.133 0.080 RESID 15 (V): -3.915 0.252 ----- -0.893 -0.451 -0.092 RESID 16 (S): 0.499 0.104 ----- 0.437 -0.078 -0.489 RESID 17 (T): -1.489 0.160 ----- 0.129 0.775 0.200 RESID 18 (Y): -1.416 0.666 ----- -2.304 -1.449 -0.088 RESID 19 (Q): 0.199 0.274 ----- 0.037 0.539 0.392 RESID 20 (Y): -2.135 -0.242 ----- 0.133 0.141 0.454 RESID 21 (D): 1.600 0.074 ----- -0.163 -0.246 -0.011 RESID 22 (E): 0.096 -0.072 ----- 0.136 0.541 -0.071 RESID 23 (T): -1.533 -0.044 ----- 0.837 -0.639 0.142 RESID 24 (S): 0.401 -0.250 ----- 1.010 -0.342 -0.098 RESID 25 (G): 0.628 ----- ----- 0.018 ----- 0.158 RESID 26 (Y): -0.775 0.555 ----- -1.941 -1.371 0.652 RESID 27 (Y): -0.981 0.233 ----- 0.861 0.480 0.183 RESID 28 (Y): -1.733 0.422 ----- 1.088 0.668 0.232 RESID 29 (D): -0.556 0.507 ----- -0.148 1.077 -0.042 RESID 30 (P): ----- 0.086 ----- -0.722 0.951 ----- RESID 31 (Q): -1.963 0.023 ----- 1.046 -0.290 -0.488 RESID 32 (T): -0.676 -0.160 ----- -0.219 -0.318 -0.881 RESID 33 (G): 0.372 ----- ----- 0.648 ----- 0.303 RESID 34 (L): -1.826 0.363 ----- -1.664 2.034 0.466 RESID 35 (Y): 1.086 0.292 ----- 0.048 -1.189 0.029 RESID 36 (Y): 2.294 0.305 ----- 0.469 -0.183 0.330 RESID 37 (D): 6.950 0.479 ----- -0.102 -1.361 0.679 RESID 38 (P): ----- -0.169 ----- -1.000 0.099 ----- RESID 39 (N): -0.041 0.069 ----- 1.061 -0.938 -0.135 RESID 40 (S): -2.580 -0.295 ----- 1.712 1.002 -0.888 RESID 41 (Q): -8.708 -0.276 ----- 1.655 -2.418 -0.344 RESID 42 (Y): -3.198 0.699 ----- -1.332 2.708 0.687 RESID 43 (Y): -5.802 0.905 ----- -1.317 2.398 0.720 RESID 44 (Y): -4.095 0.567 ----- 0.402 2.646 0.642 RESID 45 (N): -1.599 0.304 ----- 0.244 0.832 -0.598 RESID 46 (A): -2.120 0.537 ----- -0.883 0.689 0.764 RESID 47 (Q): -0.720 0.197 ----- 0.716 -0.386 -0.049 RESID 48 (S): 0.295 -0.111 ----- -0.942 0.166 -0.073 RESID 49 (Q): 1.351 0.019 ----- -0.041 -0.936 0.315 RESID 50 (Q): -1.947 0.331 ----- -2.638 3.396 -0.309 RESID 51 (Y): 1.246 0.075 ----- 0.449 0.174 0.097 RESID 52 (L): 0.050 0.001 ----- 1.115 1.263 0.437 RESID 53 (Y): 2.966 0.455 ----- -0.561 0.563 0.563 RESID 54 (W): -2.352 0.060 ----- 0.389 0.558 -0.082 RESID 55 (D): -0.005 0.165 ----- -0.758 2.292 -0.069 RESID 56 (G): -0.733 ----- ----- 1.307 ----- 0.484 RESID 57 (E): -1.030 0.259 ----- -0.765 0.047 0.246 RESID 58 (R): 0.082 0.034 ----- 0.188 1.403 -0.778 RESID 59 (R): -0.247 0.098 ----- 0.057 -0.193 0.345 RESID 60 (T): -1.424 -0.052 ----- 0.598 -1.286 -0.999 RESID 61 (Y): -1.127 -0.214 ----- 0.731 0.902 -0.869 RESID 62 (V): 3.443 -0.044 ----- 0.524 0.315 0.656 RESID 63 (P): ----- 0.163 ----- 1.309 0.535 ----- RESID 64 (A): -2.036 -0.023 ----- -1.335 0.186 0.363 RESID 65 (L): 4.287 0.041 ----- -0.003 -0.230 0.829 RESID 66 (E): -0.685 0.119 ----- -0.791 1.758 0.043 RESID 67 (Q): 2.125 0.445 ----- -1.150 1.211 -0.010 RESID 68 (S): 3.788 0.447 ----- -0.219 0.801 -0.249 RESID 69 (A): 1.062 0.500 ----- 0.157 1.083 -0.403 RESID 70 (D): 0.058 0.129 ----- 0.110 -0.175 -0.046 RESID 71 (G): -2.656 ----- ----- -0.052 ----- -0.451 RESID 72 (H): -1.157 -0.183 ----- 0.756 -0.817 -0.213 RESID 73 (K): 2.888 -0.211 ----- 1.694 -1.140 0.880 RESID 74 (E): 2.136 0.325 ----- -2.262 0.242 -0.117 RESID 75 (T): 5.873 -0.119 ----- -0.384 -1.613 0.233 RESID 76 (G): 1.813 ----- ----- 0.896 ----- 0.429 RESID 77 (A): 3.004 -0.080 ----- -0.586 -1.028 -0.236 RESID 78 (P): ----- 0.046 ----- 0.910 ----- ----- RESID 79 (S): 0.675 0.304 ----- -1.412 0.810 0.204 RESID 80 (K): -3.832 0.067 ----- 0.759 0.317 -0.099 RESID 81 (E): 2.501 0.429 ----- -0.430 0.945 0.582 RESID 82 (G): -2.534 ----- ----- 0.480 ----- -0.526 RESID 83 (K): 1.478 -0.012 ----- 1.142 -0.137 0.123 RESID 84 (E): 0.654 0.218 ----- -0.914 1.153 0.402 RESID 85 (K): -0.983 0.517 ----- -1.245 2.066 -0.363 RESID 86 (K): 7.863 0.520 ----- -0.210 4.133 0.541 RESID 87 (E): 5.449 0.539 ----- 1.318 5.029 0.184 RESID 89 (H): ----- 0.054 ----- 0.655 -2.095 ----- RESID 90 (K): -1.296 -0.192 ----- 0.465 0.598 -0.302 RESID 91 (T): 5.319 -0.177 ----- 0.284 -0.537 -0.199 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 79 Average Difference: -0.125 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 80 Average Difference: -0.144 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 86 Average Difference: -0.060 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 79 Average Difference: -0.367 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 79 Average Difference: -0.076 +/- 0.435 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 122.033 1.256 RESID 5 (E): HA 4.534 4.534 4.118 0.416 RESID 5 (E): CA 63.240 63.240 57.297 5.943 RESID 5 (E): CB 32.225 32.225 29.898 2.327 RESID 5 (E): H 8.538 8.538 8.988 -0.450 RESID 6 (S): N 115.506 115.506 112.966 2.540 RESID 6 (S): HA 4.552 4.552 4.214 0.338 RESID 6 (S): CA 58.231 58.231 58.756 -0.525 RESID 6 (S): CB 64.028 64.028 62.501 1.527 RESID 6 (S): H 8.435 8.435 8.121 0.314 RESID 7 (Y): N 121.104 121.104 120.515 0.589 RESID 7 (Y): HA 4.742 4.742 4.945 -0.203 RESID 7 (Y): CA 57.611 57.611 56.881 0.730 RESID 7 (Y): CB 39.176 39.176 39.412 -0.236 RESID 7 (Y): H 8.137 8.137 7.724 0.413 RESID 8 (S): N 116.875 116.875 119.923 -3.048 RESID 8 (S): HA 4.539 4.539 4.376 0.163 RESID 8 (S): CA 58.327 58.327 58.261 0.066 RESID 8 (S): CB 63.958 63.958 64.032 -0.074 RESID 8 (S): H 8.364 8.364 8.979 -0.615 RESID 9 (Q): N 120.999 120.999 121.759 -0.760 RESID 9 (Q): HA 4.443 4.443 4.332 0.111 RESID 9 (Q): CA 56.678 56.678 56.223 0.455 RESID 9 (Q): CB 30.372 30.372 29.381 0.990 RESID 9 (Q): H 8.414 8.414 7.740 0.674 RESID 10 (Y): N 121.815 121.815 118.990 2.825 RESID 10 (Y): HA 4.974 4.974 4.967 0.007 RESID 10 (Y): CA 56.383 56.383 56.788 -0.405 RESID 10 (Y): CB 40.009 40.009 38.714 1.295 RESID 10 (Y): H 8.549 8.549 8.601 -0.052 RESID 11 (P): HA 4.616 4.616 4.470 0.146 RESID 11 (P): CA 61.999 61.999 62.785 -0.786 RESID 11 (P): CB 32.203 32.203 32.289 -0.086 RESID 12 (V): N 120.450 120.450 119.999 0.451 RESID 12 (V): HA 3.800 3.800 4.104 -0.304 RESID 12 (V): CA 60.457 60.457 59.690 0.767 RESID 12 (V): CB 32.251 32.251 31.237 1.014 RESID 12 (V): H 8.074 8.074 8.273 -0.199 RESID 13 (P): HA 4.018 4.018 4.357 -0.339 RESID 13 (P): CA 63.180 63.180 62.421 0.759 RESID 13 (P): CB 32.632 32.632 32.305 0.327 RESID 14 (D): N 120.579 120.579 120.166 0.413 RESID 14 (D): HA 4.711 4.711 4.423 0.288 RESID 14 (D): CA 52.074 52.074 52.440 -0.366 RESID 14 (D): CB 41.050 41.050 42.942 -1.892 RESID 14 (D): H 8.148 8.148 8.252 -0.104 RESID 15 (V): N 120.884 120.884 122.182 -1.298 RESID 15 (V): HA 2.170 2.170 1.758 0.412 RESID 15 (V): CA 62.769 62.769 63.556 -0.787 RESID 15 (V): CB 30.897 30.897 31.315 -0.418 RESID 15 (V): H 8.161 8.161 8.208 -0.047 RESID 16 (S): N 116.885 116.885 114.742 2.143 RESID 16 (S): HA 4.294 4.294 4.084 0.210 RESID 16 (S): CA 61.011 61.011 60.863 0.148 RESID 16 (S): CB 63.004 63.004 62.667 0.337 RESID 16 (S): H 8.139 8.139 7.832 0.307 RESID 17 (T): N 110.397 110.397 114.422 -4.025 RESID 17 (T): HA 4.558 4.558 4.254 0.304 RESID 17 (T): CA 61.987 61.987 62.176 -0.189 RESID 17 (T): CB 70.459 70.459 69.207 1.252 RESID 17 (T): H 7.549 7.549 7.754 -0.205 RESID 18 (Y): N 120.956 120.956 120.500 0.456 RESID 18 (Y): HA 5.168 5.168 4.515 0.653 RESID 18 (Y): CA 54.823 54.823 57.288 -2.465 RESID 18 (Y): CB 37.740 37.740 38.801 -1.061 RESID 18 (Y): H 7.365 7.365 7.377 -0.012 RESID 19 (Q): N 119.670 119.670 120.821 -1.151 RESID 19 (Q): HA 5.052 5.052 4.664 0.388 RESID 19 (Q): CA 54.386 54.386 54.818 -0.432 RESID 19 (Q): CB 31.447 31.447 30.291 1.156 RESID 19 (Q): H 9.372 9.372 8.489 0.883 RESID 20 (Y): N 126.395 126.395 127.794 -1.399 RESID 20 (Y): HA 4.102 4.102 4.258 -0.156 RESID 20 (Y): CA 59.374 59.374 59.381 -0.007 RESID 20 (Y): CB 39.026 39.026 39.098 -0.072 RESID 20 (Y): H 9.433 9.433 9.036 0.397 RESID 21 (D): N 128.962 128.962 124.552 4.410 RESID 21 (D): HA 4.880 4.880 4.788 0.092 RESID 21 (D): CA 52.333 52.333 52.909 -0.576 RESID 21 (D): CB 42.332 42.332 42.328 0.004 RESID 21 (D): H 8.128 8.128 8.153 -0.025 RESID 22 (E): N 124.636 124.636 124.628 0.008 RESID 22 (E): HA 3.798 3.798 3.776 0.022 RESID 22 (E): CA 58.633 58.633 58.460 0.173 RESID 22 (E): CB 29.712 29.712 29.140 0.573 RESID 22 (E): H 8.768 8.768 8.705 0.063 RESID 23 (T): N 112.402 112.402 114.292 -1.890 RESID 23 (T): HA 4.045 4.045 4.077 -0.032 RESID 23 (T): CA 65.526 65.526 64.338 1.188 RESID 23 (T): CB 68.434 68.434 69.144 -0.710 RESID 23 (T): H 8.031 8.031 8.012 0.019 RESID 24 (S): N 113.712 113.712 114.903 -1.191 RESID 24 (S): HA 4.327 4.327 4.291 0.036 RESID 24 (S): CA 59.046 59.046 59.053 -0.007 RESID 24 (S): CB 65.024 65.024 64.006 1.018 RESID 24 (S): H 7.503 7.503 7.949 -0.446 RESID 25 (G): N 111.227 111.227 108.033 3.194 RESID 25 (G): CA 45.627 45.627 44.927 0.700 RESID 25 (G): H 8.304 8.304 8.065 0.239 RESID 26 (Y): N 117.907 117.907 118.176 -0.269 RESID 26 (Y): HA 5.387 5.387 4.848 0.539 RESID 26 (Y): CA 55.006 55.006 57.499 -2.493 RESID 26 (Y): CB 40.743 40.743 41.732 -0.989 RESID 26 (Y): H 7.951 7.951 7.406 0.545 RESID 27 (Y): N 116.474 116.474 115.580 0.894 RESID 27 (Y): HA 5.358 5.358 5.427 -0.069 RESID 27 (Y): CA 58.243 58.243 56.444 1.799 RESID 27 (Y): CB 41.412 41.412 41.949 -0.537 RESID 27 (Y): H 9.253 9.253 9.389 -0.136 RESID 28 (Y): N 122.756 122.756 121.819 0.937 RESID 28 (Y): HA 4.778 4.778 4.428 0.350 RESID 28 (Y): CA 56.983 56.983 55.567 1.416 RESID 28 (Y): CB 41.995 41.995 41.750 0.245 RESID 28 (Y): H 9.686 9.686 9.441 0.245 RESID 29 (D): N 125.994 125.994 126.714 -0.720 RESID 29 (D): HA 4.752 4.752 4.034 0.718 RESID 29 (D): CA 49.202 49.202 49.614 -0.411 RESID 29 (D): CB 42.165 42.165 41.381 0.784 RESID 29 (D): H 7.954 7.954 8.262 -0.308 RESID 30 (P): HA 4.070 4.070 3.773 0.297 RESID 30 (P): CA 63.608 63.608 64.168 -0.560 RESID 30 (P): CB 32.592 32.592 31.727 0.865 RESID 31 (Q): N 115.244 115.244 117.545 -2.301 RESID 31 (Q): HA 4.232 4.232 4.159 0.073 RESID 31 (Q): CA 58.517 58.517 57.885 0.632 RESID 31 (Q): CB 29.305 29.305 29.566 -0.261 RESID 31 (Q): H 7.989 7.989 8.490 -0.501 RESID 32 (T): N 104.641 104.641 106.550 -1.909 RESID 32 (T): HA 4.332 4.332 4.493 -0.161 RESID 32 (T): CA 61.768 61.768 62.056 -0.288 RESID 32 (T): CB 71.212 71.212 71.826 -0.615 RESID 32 (T): H 6.765 6.765 7.650 -0.885 RESID 33 (G): N 111.318 111.318 110.923 0.395 RESID 33 (G): CA 45.527 45.527 45.378 0.149 RESID 33 (G): H 8.439 8.439 8.328 0.111 RESID 34 (L): N 118.537 118.537 118.681 -0.144 RESID 34 (L): HA 4.601 4.601 4.689 -0.088 RESID 34 (L): CA 54.021 54.021 53.379 0.642 RESID 34 (L): CB 44.529 44.529 41.479 3.050 RESID 34 (L): H 7.422 7.422 7.444 -0.022 RESID 35 (Y): N 116.166 116.166 116.948 -0.782 RESID 35 (Y): HA 5.522 5.522 5.276 0.246 RESID 35 (Y): CA 57.246 57.246 57.479 -0.233 RESID 35 (Y): CB 40.876 40.876 42.074 -1.198 RESID 35 (Y): H 8.692 8.692 8.996 -0.304 RESID 36 (Y): N 121.442 121.442 119.586 1.856 RESID 36 (Y): HA 4.956 4.956 4.586 0.370 RESID 36 (Y): CA 56.977 56.977 57.041 -0.063 RESID 36 (Y): CB 42.714 42.714 42.562 0.152 RESID 36 (Y): H 9.745 9.745 9.515 0.230 RESID 37 (D): N 127.129 127.129 123.865 3.264 RESID 37 (D): HA 5.241 5.241 4.550 0.691 RESID 37 (D): CA 49.282 49.282 49.180 0.102 RESID 37 (D): CB 42.859 42.859 44.099 -1.240 RESID 37 (D): H 8.029 8.029 7.619 0.410 RESID 38 (P): HA 4.079 4.079 4.313 -0.234 RESID 38 (P): CA 63.729 63.729 63.994 -0.265 RESID 38 (P): CB 32.488 32.488 32.479 0.009 RESID 39 (N): N 115.838 115.838 116.547 -0.709 RESID 39 (N): HA 4.678 4.678 4.523 0.155 RESID 39 (N): CA 55.719 55.719 54.837 0.882 RESID 39 (N): CB 38.987 38.987 39.629 -0.642 RESID 39 (N): H 8.232 8.232 8.064 0.168 RESID 40 (S): N 112.476 112.476 114.783 -2.307 RESID 40 (S): HA 4.346 4.346 4.585 -0.239 RESID 40 (S): CA 58.832 58.832 57.431 1.401 RESID 40 (S): CB 64.576 64.576 63.831 0.745 RESID 40 (S): H 7.371 7.371 8.160 -0.789 RESID 41 (Q): N 114.329 114.329 122.515 -8.186 RESID 41 (Q): HA 3.780 3.780 4.106 -0.326 RESID 41 (Q): CA 58.162 58.162 56.224 1.938 RESID 41 (Q): CB 25.977 25.977 28.681 -2.704 RESID 41 (Q): H 8.203 8.203 8.346 -0.143 RESID 42 (Y): N 115.202 115.202 118.987 -3.785 RESID 42 (Y): HA 5.521 5.521 4.928 0.593 RESID 42 (Y): CA 56.636 56.636 57.422 -0.786 RESID 42 (Y): CB 40.381 40.381 36.554 3.827 RESID 42 (Y): H 7.621 7.621 7.359 0.262 RESID 43 (Y): N 118.608 118.608 122.888 -4.280 RESID 43 (Y): HA 5.695 5.695 4.622 1.073 RESID 43 (Y): CA 57.321 57.321 59.318 -1.997 RESID 43 (Y): CB 41.858 41.858 39.545 2.313 RESID 43 (Y): H 9.724 9.724 8.928 0.796 RESID 44 (Y): N 121.727 121.727 122.479 -0.752 RESID 44 (Y): HA 5.182 5.182 4.919 0.263 RESID 44 (Y): CA 56.548 56.548 56.078 0.470 RESID 44 (Y): CB 42.263 42.263 40.401 1.862 RESID 44 (Y): H 9.594 9.594 9.437 0.157 RESID 45 (N): N 125.423 125.423 127.188 -1.765 RESID 45 (N): HA 5.005 5.005 4.702 0.303 RESID 45 (N): CA 50.920 50.920 51.074 -0.154 RESID 45 (N): CB 39.271 39.271 38.225 1.046 RESID 45 (N): H 8.244 8.244 8.876 -0.632 RESID 46 (A): N 126.039 126.039 127.417 -1.378 RESID 46 (A): HA 3.777 3.777 3.570 0.207 RESID 46 (A): CA 53.773 53.773 54.024 -0.251 RESID 46 (A): CB 19.155 19.155 18.562 0.593 RESID 46 (A): H 8.974 8.974 7.943 1.031 RESID 47 (Q): N 116.850 116.850 118.387 -1.537 RESID 47 (Q): HA 4.294 4.294 4.080 0.214 RESID 47 (Q): CA 58.628 58.628 58.250 0.378 RESID 47 (Q): CB 28.523 28.523 28.835 -0.312 RESID 47 (Q): H 8.349 8.349 8.120 0.229 RESID 48 (S): N 111.872 111.872 111.570 0.302 RESID 48 (S): HA 4.474 4.474 4.558 -0.083 RESID 48 (S): CA 57.580 57.580 58.440 -0.860 RESID 48 (S): CB 64.262 64.262 63.235 1.027 RESID 48 (S): H 7.544 7.544 8.133 -0.589 RESID 49 (Q): N 118.063 118.063 115.990 2.073 RESID 49 (Q): HA 3.721 3.721 3.753 -0.032 RESID 49 (Q): CA 57.175 57.175 57.259 -0.084 RESID 49 (Q): CB 25.933 25.933 26.783 -0.850 RESID 49 (Q): H 7.969 7.969 7.669 0.300 RESID 50 (Q): N 116.254 116.254 116.855 -0.601 RESID 50 (Q): HA 4.819 4.819 4.629 0.190 RESID 50 (Q): CA 54.501 54.501 54.124 0.377 RESID 50 (Q): CB 33.410 33.410 31.602 1.808 RESID 50 (Q): H 7.180 7.180 7.434 -0.254 RESID 51 (Y): N 121.463 121.463 120.375 1.088 RESID 51 (Y): HA 5.680 5.680 5.696 -0.016 RESID 51 (Y): CA 58.170 58.170 56.944 1.226 RESID 51 (Y): CB 40.066 40.066 40.645 -0.579 RESID 51 (Y): H 8.931 8.931 8.684 0.247 RESID 52 (L): N 122.429 122.429 121.932 0.497 RESID 52 (L): HA 5.548 5.548 5.543 0.005 RESID 52 (L): CA 54.433 54.433 53.421 1.012 RESID 52 (L): CB 48.049 48.049 46.669 1.379 RESID 52 (L): H 9.726 9.726 9.041 0.685 RESID 53 (Y): N 117.639 117.639 114.150 3.489 RESID 53 (Y): HA 5.877 5.877 5.472 0.405 RESID 53 (Y): CA 55.717 55.717 56.038 -0.321 RESID 53 (Y): CB 42.127 42.127 41.637 0.490 RESID 53 (Y): H 9.533 9.533 9.179 0.354 RESID 54 (W): N 122.206 122.206 124.207 -2.001 RESID 54 (W): HA 4.506 4.506 4.393 0.113 RESID 54 (W): CA 56.813 56.813 56.884 -0.071 RESID 54 (W): CB 30.348 30.348 30.225 0.123 RESID 54 (W): H 9.253 9.253 9.353 -0.100 RESID 55 (D): N 128.978 128.978 128.750 0.228 RESID 55 (D): HA 4.695 4.695 4.610 0.085 RESID 55 (D): CA 51.883 51.883 52.081 -0.198 RESID 55 (D): CB 42.843 42.843 41.058 1.785 RESID 55 (D): H 8.031 8.031 8.120 -0.089 RESID 56 (G): N 111.521 111.521 111.852 -0.331 RESID 56 (G): CA 46.775 46.775 46.133 0.642 RESID 56 (G): H 8.548 8.548 8.168 0.380 RESID 57 (E): N 120.202 120.202 119.922 0.280 RESID 57 (E): HA 4.293 4.293 4.038 0.255 RESID 57 (E): CA 58.318 58.318 57.969 0.349 RESID 57 (E): CB 29.883 29.883 29.885 -0.002 RESID 57 (E): H 8.188 8.188 8.260 -0.072 RESID 58 (R): N 116.912 116.912 115.514 1.398 RESID 58 (R): HA 4.131 4.131 4.402 -0.271 RESID 58 (R): CA 56.442 56.442 55.107 1.335 RESID 58 (R): CB 31.887 31.887 31.453 0.434 RESID 58 (R): H 7.636 7.636 7.258 0.378 RESID 59 (R): N 116.563 116.563 117.905 -1.342 RESID 59 (R): HA 3.237 3.237 3.468 -0.231 RESID 59 (R): CA 56.732 56.732 56.951 -0.219 RESID 59 (R): CB 26.634 26.634 27.517 -0.882 RESID 59 (R): H 7.878 7.878 7.568 0.310 RESID 60 (T): N 109.170 109.170 109.776 -0.606 RESID 60 (T): HA 4.516 4.516 4.482 0.034 RESID 60 (T): CA 60.050 60.050 59.586 0.464 RESID 60 (T): CB 69.758 69.758 71.212 -1.454 RESID 60 (T): H 6.591 6.591 7.090 -0.499 RESID 61 (Y): N 120.491 120.491 120.220 0.271 RESID 61 (Y): HA 5.075 5.075 5.231 -0.156 RESID 61 (Y): CA 57.393 57.393 57.128 0.265 RESID 61 (Y): CB 40.381 40.381 39.768 0.613 RESID 61 (Y): H 7.474 7.474 8.050 -0.576 RESID 62 (V): N 123.115 123.115 117.722 5.393 RESID 62 (V): HA 4.644 4.644 4.654 -0.010 RESID 62 (V): CA 58.610 58.610 57.593 1.017 RESID 62 (V): CB 34.418 34.418 34.171 0.247 RESID 62 (V): H 9.176 9.176 8.714 0.462 RESID 63 (P): HA 4.764 4.764 4.912 -0.148 RESID 63 (P): CA 63.641 63.641 61.993 1.648 RESID 63 (P): CB 32.558 32.558 32.200 0.358 RESID 64 (A): N 126.032 126.032 126.391 -0.359 RESID 64 (A): HA 4.645 4.645 4.630 0.015 RESID 64 (A): CA 52.126 52.126 51.778 0.348 RESID 64 (A): CB 19.752 19.752 19.194 0.558 RESID 64 (A): H 8.708 8.708 8.311 0.397 RESID 65 (L): N 120.884 120.884 117.079 3.805 RESID 65 (L): HA 4.491 4.491 4.319 0.172 RESID 65 (L): CA 55.656 55.656 54.891 0.765 RESID 65 (L): CB 42.638 42.638 42.279 0.359 RESID 65 (L): H 8.469 8.469 7.492 0.977 RESID 66 (E): N 115.912 115.912 115.647 0.265 RESID 66 (E): HA 4.546 4.546 3.794 0.752 RESID 66 (E): CA 55.780 55.780 58.611 -2.831 RESID 66 (E): CB 33.027 33.027 28.884 4.143 RESID 66 (E): H 8.328 8.328 8.969 -0.641 RESID 67 (Q): N 120.380 120.380 118.080 2.300 RESID 67 (Q): HA 4.482 4.482 3.971 0.511 RESID 67 (Q): CA 55.771 55.771 57.098 -1.327 RESID 67 (Q): CB 29.740 29.740 28.640 1.100 RESID 67 (Q): H 8.478 8.478 8.190 0.288 RESID 68 (S): N 116.287 116.287 111.736 4.551 RESID 68 (S): HA 4.575 4.575 4.064 0.511 RESID 68 (S): CA 58.309 58.309 58.963 -0.654 RESID 68 (S): CB 64.119 64.119 62.974 1.145 RESID 68 (S): H 8.370 8.370 8.776 -0.406 RESID 69 (A): N 125.968 125.968 122.558 3.410 RESID 69 (A): HA 4.443 4.443 4.018 0.425 RESID 69 (A): CA 52.982 52.982 53.267 -0.285 RESID 69 (A): CB 19.365 19.365 17.862 1.503 RESID 69 (A): H 8.533 8.533 7.900 0.633 RESID 70 (D): N 118.262 118.262 116.751 1.511 RESID 70 (D): HA 4.682 4.682 4.641 0.041 RESID 70 (D): CA 54.469 54.469 53.735 0.734 RESID 70 (D): CB 41.379 41.379 42.219 -0.840 RESID 70 (D): H 8.300 8.300 7.637 0.663 RESID 71 (G): N 108.495 108.495 110.434 -1.939 RESID 71 (G): CA 45.822 45.822 46.179 -0.357 RESID 71 (G): H 8.291 8.291 8.627 -0.336 RESID 72 (H): N 118.240 118.240 119.477 -1.237 RESID 72 (H): HA 4.767 4.767 4.794 -0.027 RESID 72 (H): CA 55.846 55.846 55.300 0.546 RESID 72 (H): CB 29.363 29.363 31.668 -2.305 RESID 72 (H): H 8.354 8.354 8.008 0.346 RESID 73 (K): N 121.591 121.591 120.378 1.213 RESID 73 (K): HA 4.443 4.443 4.669 -0.226 RESID 73 (K): CA 56.601 56.601 55.695 0.906 RESID 73 (K): CB 33.133 33.133 33.989 -0.856 RESID 73 (K): H 8.457 8.457 7.758 0.699 RESID 74 (E): N 122.169 122.169 123.325 -1.156 RESID 74 (E): HA 4.494 4.494 3.927 0.567 RESID 74 (E): CA 56.565 56.565 58.869 -2.304 RESID 74 (E): CB 30.327 30.327 29.209 1.118 RESID 74 (E): H 8.669 8.669 9.325 -0.656 RESID 75 (T): N 114.560 114.560 110.723 3.837 RESID 75 (T): HA 4.463 4.463 4.151 0.312 RESID 75 (T): CA 61.998 61.998 63.895 -1.897 RESID 75 (T): CB 69.901 69.901 68.642 1.258 RESID 75 (T): H 8.313 8.313 7.943 0.370 RESID 76 (G): N 110.986 110.986 106.146 4.840 RESID 76 (G): CA 45.394 45.394 44.886 0.508 RESID 76 (G): H 8.493 8.493 7.601 0.892 RESID 77 (A): N 123.316 123.316 125.358 -2.042 RESID 77 (A): HA 4.634 4.634 4.720 -0.086 RESID 77 (A): CA 50.611 50.611 49.489 1.122 RESID 77 (A): CB 18.471 18.471 19.958 -1.487 RESID 77 (A): H 8.025 8.025 7.981 0.044 RESID 78 (P): HA 4.728 4.728 4.390 0.338 RESID 78 (P): CA 62.969 62.969 63.534 -0.565 RESID 79 (S): N 116.876 116.876 119.029 -2.153 RESID 79 (S): HA 4.543 4.543 4.752 -0.209 RESID 79 (S): CA 58.548 58.548 58.017 0.531 RESID 79 (S): CB 63.972 63.972 64.467 -0.495 RESID 79 (S): H 8.627 8.627 8.276 0.351 RESID 80 (K): N 122.282 122.282 126.540 -4.258 RESID 80 (K): HA 4.397 4.397 4.520 -0.123 RESID 80 (K): CA 56.628 56.628 55.888 0.740 RESID 80 (K): CB 33.268 33.268 32.778 0.490 RESID 80 (K): H 8.359 8.359 8.583 -0.224 RESID 81 (E): N 121.390 121.390 120.582 0.808 RESID 81 (E): HA 4.387 4.387 4.130 0.257 RESID 81 (E): CA 56.773 56.773 57.612 -0.839 RESID 81 (E): CB 30.374 30.374 28.359 2.015 RESID 81 (E): H 8.521 8.521 8.459 0.062 RESID 82 (G): N 109.657 109.657 113.560 -3.903 RESID 82 (G): CA 45.733 45.733 45.363 0.370 RESID 82 (G): H 8.491 8.491 8.483 0.008 RESID 83 (K): N 120.424 120.424 115.392 5.032 RESID 83 (K): HA 4.395 4.395 4.316 0.079 RESID 83 (K): CA 56.900 56.900 55.567 1.333 RESID 83 (K): CB 33.222 33.222 32.825 0.397 RESID 83 (K): H 8.237 8.237 8.177 0.060 RESID 84 (E): N 120.758 120.758 118.881 1.877 RESID 84 (E): HA 4.378 4.378 5.073 -0.695 RESID 84 (E): CA 56.735 56.735 54.991 1.744 RESID 84 (E): CB 30.602 30.602 32.406 -1.804 RESID 84 (E): H 8.571 8.571 8.071 0.500 RESID 85 (K): N 122.155 122.155 119.945 2.210 RESID 85 (K): HA 4.411 4.411 4.245 0.166 RESID 85 (K): CA 56.321 56.321 55.127 1.194 RESID 85 (K): CB 33.193 33.193 30.142 3.051 RESID 85 (K): H 8.558 8.558 8.740 -0.182 RESID 86 (K): N 122.185 122.185 115.977 6.208 RESID 86 (K): HA 4.372 4.372 3.914 0.458 RESID 86 (K): CA 56.669 56.669 57.269 -0.600 RESID 86 (K): CB 33.268 33.268 30.542 2.726 RESID 86 (K): H 8.397 8.397 7.830 0.567 RESID 87 (E): N 124.443 124.443 118.606 5.837 RESID 87 (E): HA 4.524 4.524 4.365 0.159 RESID 87 (E): CA 58.257 58.257 56.239 2.018 RESID 87 (E): CB 33.559 33.559 28.403 5.156 RESID 87 (E): H 8.175 8.175 8.420 -0.245 RESID 89 (H): HA 4.787 4.787 4.634 0.153 RESID 89 (H): CA 55.754 55.754 56.504 -0.750 RESID 89 (H): CB 30.327 30.327 28.202 2.125 RESID 90 (K): N 122.178 122.178 124.092 -1.914 RESID 90 (K): HA 4.397 4.397 4.764 -0.367 RESID 90 (K): CA 56.597 56.597 55.723 0.874 RESID 90 (K): CB 33.222 33.222 34.684 -1.462 RESID 90 (K): H 8.335 8.335 8.473 -0.138 RESID 91 (T): N 121.268 121.268 114.462 6.806 RESID 91 (T): HA 4.453 4.453 4.744 -0.291 RESID 91 (T): CA 61.956 61.956 61.079 0.877 RESID 91 (T): CB 69.916 69.916 70.317 -0.401 RESID 91 (T): H 8.047 8.047 8.362 -0.315 N HA C CA CB H RESID 6 (S): 2.540 0.338 ----- -0.525 1.527 0.314 RESID 7 (Y): 0.589 -0.203 ----- 0.730 -0.236 0.413 RESID 8 (S): -3.048 0.163 ----- 0.066 -0.074 -0.615 RESID 9 (Q): -0.760 0.111 ----- 0.455 0.990 0.674 RESID 10 (Y): 2.825 0.007 ----- -0.405 1.295 -0.052 RESID 11 (P): ----- 0.146 ----- -0.786 -0.086 ----- RESID 12 (V): 0.451 -0.304 ----- 0.767 1.014 -0.199 RESID 13 (P): ----- -0.339 ----- 0.759 0.327 ----- RESID 14 (D): 0.413 0.288 ----- -0.366 -1.892 -0.104 RESID 15 (V): -1.298 0.412 ----- -0.787 -0.418 -0.047 RESID 16 (S): 2.143 0.210 ----- 0.148 0.337 0.307 RESID 17 (T): -4.025 0.304 ----- -0.189 1.252 -0.205 RESID 18 (Y): 0.456 0.653 ----- -2.465 -1.061 -0.012 RESID 19 (Q): -1.151 0.388 ----- -0.432 1.156 0.883 RESID 20 (Y): -1.399 -0.156 ----- -0.007 -0.072 0.397 RESID 21 (D): 4.410 0.092 ----- -0.576 0.004 -0.025 RESID 22 (E): 0.008 0.022 ----- 0.173 0.573 0.063 RESID 23 (T): -1.890 -0.032 ----- 1.188 -0.710 0.019 RESID 24 (S): -1.191 0.036 ----- -0.007 1.018 -0.446 RESID 25 (G): 3.194 ----- ----- 0.700 ----- 0.239 RESID 26 (Y): -0.269 0.539 ----- -2.493 -0.989 0.545 RESID 27 (Y): 0.894 -0.069 ----- 1.799 -0.537 -0.136 RESID 28 (Y): 0.937 0.350 ----- 1.416 0.245 0.245 RESID 29 (D): -0.720 0.718 ----- -0.411 0.784 -0.308 RESID 30 (P): ----- 0.297 ----- -0.560 0.865 ----- RESID 31 (Q): -2.301 0.073 ----- 0.632 -0.261 -0.501 RESID 32 (T): -1.909 -0.161 ----- -0.288 -0.615 -0.885 RESID 33 (G): 0.395 ----- ----- 0.149 ----- 0.111 RESID 34 (L): -0.144 -0.088 ----- 0.642 3.050 -0.022 RESID 35 (Y): -0.782 0.246 ----- -0.233 -1.198 -0.304 RESID 36 (Y): 1.856 0.370 ----- -0.063 0.152 0.230 RESID 37 (D): 3.264 0.691 ----- 0.102 -1.240 0.410 RESID 38 (P): ----- -0.234 ----- -0.265 0.009 ----- RESID 39 (N): -0.709 0.155 ----- 0.882 -0.642 0.168 RESID 40 (S): -2.307 -0.239 ----- 1.401 0.745 -0.789 RESID 41 (Q): -8.186 -0.326 ----- 1.938 -2.704 -0.143 RESID 42 (Y): -3.785 0.593 ----- -0.786 3.827 0.262 RESID 43 (Y): -4.280 1.073 ----- -1.997 2.313 0.796 RESID 44 (Y): -0.752 0.263 ----- 0.470 1.862 0.157 RESID 45 (N): -1.765 0.303 ----- -0.154 1.046 -0.632 RESID 46 (A): -1.378 0.207 ----- -0.251 0.593 1.031 RESID 47 (Q): -1.537 0.214 ----- 0.378 -0.312 0.229 RESID 48 (S): 0.302 -0.083 ----- -0.860 1.027 -0.589 RESID 49 (Q): 2.073 -0.032 ----- -0.084 -0.850 0.300 RESID 50 (Q): -0.601 0.190 ----- 0.377 1.808 -0.254 RESID 51 (Y): 1.088 -0.016 ----- 1.226 -0.579 0.247 RESID 52 (L): 0.497 0.005 ----- 1.012 1.379 0.685 RESID 53 (Y): 3.489 0.405 ----- -0.321 0.490 0.354 RESID 54 (W): -2.001 0.113 ----- -0.071 0.123 -0.100 RESID 55 (D): 0.228 0.085 ----- -0.198 1.785 -0.089 RESID 56 (G): -0.331 ----- ----- 0.642 ----- 0.380 RESID 57 (E): 0.280 0.255 ----- 0.349 -0.002 -0.072 RESID 58 (R): 1.398 -0.271 ----- 1.335 0.434 0.378 RESID 59 (R): -1.342 -0.231 ----- -0.219 -0.882 0.310 RESID 60 (T): -0.606 0.034 ----- 0.464 -1.454 -0.499 RESID 61 (Y): 0.271 -0.156 ----- 0.265 0.613 -0.576 RESID 62 (V): 5.393 -0.010 ----- 1.017 0.247 0.462 RESID 63 (P): ----- -0.148 ----- 1.648 0.358 ----- RESID 64 (A): -0.359 0.015 ----- 0.348 0.558 0.397 RESID 65 (L): 3.805 0.172 ----- 0.765 0.359 0.977 RESID 66 (E): 0.265 0.752 ----- -2.831 4.143 -0.641 RESID 67 (Q): 2.300 0.511 ----- -1.327 1.100 0.288 RESID 68 (S): 4.551 0.511 ----- -0.654 1.145 -0.406 RESID 69 (A): 3.410 0.425 ----- -0.285 1.503 0.633 RESID 70 (D): 1.511 0.041 ----- 0.734 -0.840 0.663 RESID 71 (G): -1.939 ----- ----- -0.357 ----- -0.336 RESID 72 (H): -1.237 -0.027 ----- 0.546 -2.305 0.346 RESID 73 (K): 1.213 -0.226 ----- 0.906 -0.856 0.699 RESID 74 (E): -1.156 0.567 ----- -2.304 1.118 -0.656 RESID 75 (T): 3.837 0.312 ----- -1.897 1.258 0.370 RESID 76 (G): 4.840 ----- ----- 0.508 ----- 0.892 RESID 77 (A): -2.042 -0.086 ----- 1.122 -1.487 0.044 RESID 78 (P): ----- 0.338 ----- -0.565 ----- ----- RESID 79 (S): -2.153 -0.209 ----- 0.531 -0.495 0.351 RESID 80 (K): -4.258 -0.123 ----- 0.740 0.490 -0.224 RESID 81 (E): 0.808 0.257 ----- -0.839 2.015 0.062 RESID 82 (G): -3.903 ----- ----- 0.370 ----- 0.008 RESID 83 (K): 5.032 0.079 ----- 1.333 0.397 0.060 RESID 84 (E): 1.877 -0.695 ----- 1.744 -1.804 0.500 RESID 85 (K): 2.210 0.166 ----- 1.194 3.051 -0.182 RESID 86 (K): 6.208 0.458 ----- -0.600 2.726 0.567 RESID 87 (E): 5.837 0.159 ----- 2.018 5.156 -0.245 RESID 89 (H): ----- 0.153 ----- -0.750 2.125 ----- RESID 90 (K): -1.914 -0.367 ----- 0.874 -1.462 -0.138 RESID 91 (T): 6.806 -0.291 ----- 0.877 -0.401 -0.315 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 79 Average Difference: -0.326 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 80 Average Difference: -0.132 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 86 Average Difference: -0.180 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 79 Average Difference: -0.459 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 79 Average Difference: -0.079 +/- 0.438 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 124.113 -0.824 RESID 5 (E): HA 4.534 4.534 4.362 0.172 RESID 5 (E): CA 63.240 63.240 56.454 6.786 RESID 5 (E): CB 32.225 32.225 30.409 1.816 RESID 5 (E): H 8.538 8.538 9.051 -0.513 RESID 6 (S): N 115.506 115.506 114.425 1.081 RESID 6 (S): HA 4.552 4.552 4.255 0.297 RESID 6 (S): CA 58.231 58.231 59.321 -1.090 RESID 6 (S): CB 64.028 64.028 62.520 1.508 RESID 6 (S): H 8.435 8.435 8.491 -0.056 RESID 7 (Y): N 121.104 121.104 121.743 -0.639 RESID 7 (Y): HA 4.742 4.742 4.642 0.100 RESID 7 (Y): CA 57.611 57.611 57.898 -0.287 RESID 7 (Y): CB 39.176 39.176 40.567 -1.391 RESID 7 (Y): H 8.137 8.137 8.031 0.106 RESID 8 (S): N 116.875 116.875 115.907 0.968 RESID 8 (S): HA 4.539 4.539 4.277 0.262 RESID 8 (S): CA 58.327 58.327 58.854 -0.527 RESID 8 (S): CB 63.958 63.958 62.650 1.308 RESID 8 (S): H 8.364 8.364 8.706 -0.342 RESID 9 (Q): N 120.999 120.999 118.838 2.161 RESID 9 (Q): HA 4.443 4.443 4.185 0.258 RESID 9 (Q): CA 56.678 56.678 57.808 -1.130 RESID 9 (Q): CB 30.372 30.372 29.393 0.979 RESID 9 (Q): H 8.414 8.414 8.531 -0.117 RESID 10 (Y): N 121.815 121.815 117.769 4.046 RESID 10 (Y): HA 4.974 4.974 4.897 0.077 RESID 10 (Y): CA 56.383 56.383 55.507 0.876 RESID 10 (Y): CB 40.009 40.009 40.352 -0.343 RESID 10 (Y): H 8.549 8.549 7.766 0.783 RESID 11 (P): HA 4.616 4.616 4.502 0.114 RESID 11 (P): CA 61.999 61.999 62.654 -0.654 RESID 11 (P): CB 32.203 32.203 32.578 -0.375 RESID 12 (V): N 120.450 120.450 118.650 1.800 RESID 12 (V): HA 3.800 3.800 4.311 -0.511 RESID 12 (V): CA 60.457 60.457 59.814 0.643 RESID 12 (V): CB 32.251 32.251 31.891 0.360 RESID 12 (V): H 8.074 8.074 8.252 -0.178 RESID 13 (P): HA 4.018 4.018 4.669 -0.651 RESID 13 (P): CA 63.180 63.180 62.277 0.903 RESID 13 (P): CB 32.632 32.632 33.244 -0.612 RESID 14 (D): N 120.579 120.579 119.691 0.888 RESID 14 (D): HA 4.711 4.711 4.587 0.124 RESID 14 (D): CA 52.074 52.074 52.763 -0.689 RESID 14 (D): CB 41.050 41.050 44.351 -3.301 RESID 14 (D): H 8.148 8.148 8.322 -0.174 RESID 15 (V): N 120.884 120.884 125.000 -4.116 RESID 15 (V): HA 2.170 2.170 2.279 -0.109 RESID 15 (V): CA 62.769 62.769 63.381 -0.612 RESID 15 (V): CB 30.897 30.897 31.587 -0.690 RESID 15 (V): H 8.161 8.161 8.340 -0.179 RESID 16 (S): N 116.885 116.885 114.743 2.142 RESID 16 (S): HA 4.294 4.294 4.253 0.041 RESID 16 (S): CA 61.011 61.011 60.374 0.637 RESID 16 (S): CB 63.004 63.004 62.353 0.651 RESID 16 (S): H 8.139 8.139 8.574 -0.435 RESID 17 (T): N 110.397 110.397 114.987 -4.590 RESID 17 (T): HA 4.558 4.558 4.439 0.119 RESID 17 (T): CA 61.987 61.987 62.073 -0.086 RESID 17 (T): CB 70.459 70.459 70.134 0.325 RESID 17 (T): H 7.549 7.549 7.243 0.306 RESID 18 (Y): N 120.956 120.956 120.795 0.161 RESID 18 (Y): HA 5.168 5.168 4.467 0.701 RESID 18 (Y): CA 54.823 54.823 55.999 -1.176 RESID 18 (Y): CB 37.740 37.740 38.841 -1.101 RESID 18 (Y): H 7.365 7.365 7.614 -0.249 RESID 19 (Q): N 119.670 119.670 121.568 -1.898 RESID 19 (Q): HA 5.052 5.052 4.631 0.421 RESID 19 (Q): CA 54.386 54.386 54.400 -0.014 RESID 19 (Q): CB 31.447 31.447 29.580 1.867 RESID 19 (Q): H 9.372 9.372 8.674 0.698 RESID 20 (Y): N 126.395 126.395 128.673 -2.278 RESID 20 (Y): HA 4.102 4.102 4.115 -0.013 RESID 20 (Y): CA 59.374 59.374 59.628 -0.254 RESID 20 (Y): CB 39.026 39.026 38.917 0.109 RESID 20 (Y): H 9.433 9.433 8.932 0.501 RESID 21 (D): N 128.962 128.962 126.765 2.197 RESID 21 (D): HA 4.880 4.880 4.851 0.029 RESID 21 (D): CA 52.333 52.333 52.856 -0.523 RESID 21 (D): CB 42.332 42.332 41.662 0.670 RESID 21 (D): H 8.128 8.128 7.976 0.152 RESID 22 (E): N 124.636 124.636 122.865 1.771 RESID 22 (E): HA 3.798 3.798 3.899 -0.101 RESID 22 (E): CA 58.633 58.633 58.957 -0.324 RESID 22 (E): CB 29.712 29.712 29.011 0.701 RESID 22 (E): H 8.768 8.768 8.582 0.186 RESID 23 (T): N 112.402 112.402 111.849 0.553 RESID 23 (T): HA 4.045 4.045 4.207 -0.162 RESID 23 (T): CA 65.526 65.526 63.760 1.766 RESID 23 (T): CB 68.434 68.434 68.838 -0.404 RESID 23 (T): H 8.031 8.031 7.989 0.042 RESID 24 (S): N 113.712 113.712 114.766 -1.054 RESID 24 (S): HA 4.327 4.327 4.622 -0.295 RESID 24 (S): CA 59.046 59.046 58.665 0.381 RESID 24 (S): CB 65.024 65.024 65.692 -0.668 RESID 24 (S): H 7.503 7.503 7.580 -0.077 RESID 25 (G): N 111.227 111.227 109.431 1.796 RESID 25 (G): CA 45.627 45.627 45.832 -0.205 RESID 25 (G): H 8.304 8.304 8.213 0.091 RESID 26 (Y): N 117.907 117.907 118.586 -0.679 RESID 26 (Y): HA 5.387 5.387 4.940 0.447 RESID 26 (Y): CA 55.006 55.006 57.021 -2.015 RESID 26 (Y): CB 40.743 40.743 42.300 -1.557 RESID 26 (Y): H 7.951 7.951 7.375 0.576 RESID 27 (Y): N 116.474 116.474 117.314 -0.840 RESID 27 (Y): HA 5.358 5.358 4.812 0.546 RESID 27 (Y): CA 58.243 58.243 57.996 0.247 RESID 27 (Y): CB 41.412 41.412 40.212 1.200 RESID 27 (Y): H 9.253 9.253 9.259 -0.006 RESID 28 (Y): N 122.756 122.756 125.060 -2.304 RESID 28 (Y): HA 4.778 4.778 4.054 0.724 RESID 28 (Y): CA 56.983 56.983 55.609 1.374 RESID 28 (Y): CB 41.995 41.995 40.842 1.153 RESID 28 (Y): H 9.686 9.686 8.983 0.703 RESID 29 (D): N 125.994 125.994 125.728 0.266 RESID 29 (D): HA 4.752 4.752 4.218 0.534 RESID 29 (D): CA 49.202 49.202 50.258 -1.056 RESID 29 (D): CB 42.165 42.165 40.616 1.549 RESID 29 (D): H 7.954 7.954 7.853 0.101 RESID 30 (P): HA 4.070 4.070 4.020 0.050 RESID 30 (P): CA 63.608 63.608 64.194 -0.585 RESID 30 (P): CB 32.592 32.592 32.155 0.437 RESID 31 (Q): N 115.244 115.244 117.663 -2.419 RESID 31 (Q): HA 4.232 4.232 4.171 0.061 RESID 31 (Q): CA 58.517 58.517 57.922 0.595 RESID 31 (Q): CB 29.305 29.305 29.079 0.226 RESID 31 (Q): H 7.989 7.989 8.189 -0.200 RESID 32 (T): N 104.641 104.641 107.504 -2.863 RESID 32 (T): HA 4.332 4.332 4.443 -0.111 RESID 32 (T): CA 61.768 61.768 61.930 -0.162 RESID 32 (T): CB 71.212 71.212 71.191 0.021 RESID 32 (T): H 6.765 6.765 7.823 -1.058 RESID 33 (G): N 111.318 111.318 110.303 1.015 RESID 33 (G): CA 45.527 45.527 45.236 0.291 RESID 33 (G): H 8.439 8.439 8.180 0.259 RESID 34 (L): N 118.537 118.537 118.990 -0.453 RESID 34 (L): HA 4.601 4.601 4.891 -0.290 RESID 34 (L): CA 54.021 54.021 53.518 0.503 RESID 34 (L): CB 44.529 44.529 42.722 1.806 RESID 34 (L): H 7.422 7.422 7.520 -0.098 RESID 35 (Y): N 116.166 116.166 116.102 0.064 RESID 35 (Y): HA 5.522 5.522 5.116 0.406 RESID 35 (Y): CA 57.246 57.246 57.198 0.048 RESID 35 (Y): CB 40.876 40.876 41.389 -0.513 RESID 35 (Y): H 8.692 8.692 8.474 0.218 RESID 36 (Y): N 121.442 121.442 124.297 -2.855 RESID 36 (Y): HA 4.956 4.956 4.455 0.501 RESID 36 (Y): CA 56.977 56.977 57.975 -0.998 RESID 36 (Y): CB 42.714 42.714 41.993 0.721 RESID 36 (Y): H 9.745 9.745 9.317 0.428 RESID 37 (D): N 127.129 127.129 122.569 4.560 RESID 37 (D): HA 5.241 5.241 4.984 0.257 RESID 37 (D): CA 49.282 49.282 49.647 -0.365 RESID 37 (D): CB 42.859 42.859 44.144 -1.285 RESID 37 (D): H 8.029 8.029 7.307 0.722 RESID 38 (P): HA 4.079 4.079 4.283 -0.204 RESID 38 (P): CA 63.729 63.729 64.585 -0.857 RESID 38 (P): CB 32.488 32.488 32.228 0.260 RESID 39 (N): N 115.838 115.838 116.350 -0.512 RESID 39 (N): HA 4.678 4.678 4.665 0.013 RESID 39 (N): CA 55.719 55.719 53.995 1.724 RESID 39 (N): CB 38.987 38.987 39.941 -0.954 RESID 39 (N): H 8.232 8.232 8.379 -0.147 RESID 40 (S): N 112.476 112.476 114.780 -2.304 RESID 40 (S): HA 4.346 4.346 4.542 -0.196 RESID 40 (S): CA 58.832 58.832 57.437 1.395 RESID 40 (S): CB 64.576 64.576 63.826 0.750 RESID 40 (S): H 7.371 7.371 7.567 -0.196 RESID 41 (Q): N 114.329 114.329 120.865 -6.536 RESID 41 (Q): HA 3.780 3.780 3.511 0.269 RESID 41 (Q): CA 58.162 58.162 56.477 1.685 RESID 41 (Q): CB 25.977 25.977 28.482 -2.505 RESID 41 (Q): H 8.203 8.203 8.327 -0.124 RESID 42 (Y): N 115.202 115.202 118.067 -2.865 RESID 42 (Y): HA 5.521 5.521 4.846 0.675 RESID 42 (Y): CA 56.636 56.636 56.528 0.108 RESID 42 (Y): CB 40.381 40.381 37.113 3.268 RESID 42 (Y): H 7.621 7.621 7.283 0.338 RESID 43 (Y): N 118.608 118.608 124.742 -6.134 RESID 43 (Y): HA 5.695 5.695 4.630 1.065 RESID 43 (Y): CA 57.321 57.321 59.167 -1.846 RESID 43 (Y): CB 41.858 41.858 38.229 3.629 RESID 43 (Y): H 9.724 9.724 8.709 1.015 RESID 44 (Y): N 121.727 121.727 128.192 -6.465 RESID 44 (Y): HA 5.182 5.182 4.568 0.614 RESID 44 (Y): CA 56.548 56.548 55.810 0.738 RESID 44 (Y): CB 42.263 42.263 38.386 3.877 RESID 44 (Y): H 9.594 9.594 9.529 0.065 RESID 45 (N): N 125.423 125.423 127.951 -2.528 RESID 45 (N): HA 5.005 5.005 4.659 0.346 RESID 45 (N): CA 50.920 50.920 50.991 -0.071 RESID 45 (N): CB 39.271 39.271 38.116 1.155 RESID 45 (N): H 8.244 8.244 9.017 -0.773 RESID 46 (A): N 126.039 126.039 126.973 -0.934 RESID 46 (A): HA 3.777 3.777 3.223 0.554 RESID 46 (A): CA 53.773 53.773 54.386 -0.613 RESID 46 (A): CB 19.155 19.155 18.098 1.057 RESID 46 (A): H 8.974 8.974 7.618 1.356 RESID 47 (Q): N 116.850 116.850 119.031 -2.181 RESID 47 (Q): HA 4.294 4.294 4.014 0.280 RESID 47 (Q): CA 58.628 58.628 58.356 0.272 RESID 47 (Q): CB 28.523 28.523 28.702 -0.179 RESID 47 (Q): H 8.349 8.349 8.530 -0.181 RESID 48 (S): N 111.872 111.872 111.112 0.760 RESID 48 (S): HA 4.474 4.474 4.535 -0.061 RESID 48 (S): CA 57.580 57.580 57.618 -0.038 RESID 48 (S): CB 64.262 64.262 63.525 0.737 RESID 48 (S): H 7.544 7.544 7.802 -0.258 RESID 49 (Q): N 118.063 118.063 118.759 -0.696 RESID 49 (Q): HA 3.721 3.721 4.217 -0.496 RESID 49 (Q): CA 57.175 57.175 57.067 0.108 RESID 49 (Q): CB 25.933 25.933 26.661 -0.728 RESID 49 (Q): H 7.969 7.969 7.531 0.438 RESID 50 (Q): N 116.254 116.254 116.081 0.173 RESID 50 (Q): HA 4.819 4.819 4.760 0.059 RESID 50 (Q): CA 54.501 54.501 53.767 0.734 RESID 50 (Q): CB 33.410 33.410 31.798 1.612 RESID 50 (Q): H 7.180 7.180 7.673 -0.493 RESID 51 (Y): N 121.463 121.463 120.733 0.730 RESID 51 (Y): HA 5.680 5.680 5.528 0.152 RESID 51 (Y): CA 58.170 58.170 56.566 1.605 RESID 51 (Y): CB 40.066 40.066 39.993 0.073 RESID 51 (Y): H 8.931 8.931 8.709 0.222 RESID 52 (L): N 122.429 122.429 123.351 -0.922 RESID 52 (L): HA 5.548 5.548 5.544 0.004 RESID 52 (L): CA 54.433 54.433 53.297 1.136 RESID 52 (L): CB 48.049 48.049 45.933 2.116 RESID 52 (L): H 9.726 9.726 9.322 0.404 RESID 53 (Y): N 117.639 117.639 114.349 3.290 RESID 53 (Y): HA 5.877 5.877 5.370 0.507 RESID 53 (Y): CA 55.717 55.717 55.776 -0.059 RESID 53 (Y): CB 42.127 42.127 41.681 0.446 RESID 53 (Y): H 9.533 9.533 9.112 0.421 RESID 54 (W): N 122.206 122.206 122.379 -0.173 RESID 54 (W): HA 4.506 4.506 3.512 0.994 RESID 54 (W): CA 56.813 56.813 56.732 0.081 RESID 54 (W): CB 30.348 30.348 30.054 0.294 RESID 54 (W): H 9.253 9.253 9.075 0.178 RESID 55 (D): N 128.978 128.978 127.299 1.679 RESID 55 (D): HA 4.695 4.695 4.434 0.261 RESID 55 (D): CA 51.883 51.883 52.483 -0.600 RESID 55 (D): CB 42.843 42.843 41.908 0.935 RESID 55 (D): H 8.031 8.031 7.336 0.695 RESID 56 (G): N 111.521 111.521 110.390 1.131 RESID 56 (G): CA 46.775 46.775 46.264 0.511 RESID 56 (G): H 8.548 8.548 8.089 0.459 RESID 57 (E): N 120.202 120.202 119.472 0.730 RESID 57 (E): HA 4.293 4.293 3.983 0.310 RESID 57 (E): CA 58.318 58.318 58.101 0.217 RESID 57 (E): CB 29.883 29.883 28.374 1.509 RESID 57 (E): H 8.188 8.188 8.151 0.037 RESID 58 (R): N 116.912 116.912 118.526 -1.614 RESID 58 (R): HA 4.131 4.131 4.031 0.100 RESID 58 (R): CA 56.442 56.442 55.927 0.515 RESID 58 (R): CB 31.887 31.887 29.882 2.005 RESID 58 (R): H 7.636 7.636 8.002 -0.366 RESID 59 (R): N 116.563 116.563 115.769 0.794 RESID 59 (R): HA 3.237 3.237 3.587 -0.350 RESID 59 (R): CA 56.732 56.732 56.692 0.040 RESID 59 (R): CB 26.634 26.634 27.654 -1.020 RESID 59 (R): H 7.878 7.878 7.413 0.465 RESID 60 (T): N 109.170 109.170 111.037 -1.867 RESID 60 (T): HA 4.516 4.516 4.590 -0.074 RESID 60 (T): CA 60.050 60.050 59.843 0.207 RESID 60 (T): CB 69.758 69.758 71.676 -1.918 RESID 60 (T): H 6.591 6.591 7.177 -0.586 RESID 61 (Y): N 120.491 120.491 122.119 -1.628 RESID 61 (Y): HA 5.075 5.075 4.880 0.195 RESID 61 (Y): CA 57.393 57.393 58.264 -0.871 RESID 61 (Y): CB 40.381 40.381 39.128 1.253 RESID 61 (Y): H 7.474 7.474 8.116 -0.642 RESID 62 (V): N 123.115 123.115 119.088 4.027 RESID 62 (V): HA 4.644 4.644 4.660 -0.016 RESID 62 (V): CA 58.610 58.610 57.828 0.783 RESID 62 (V): CB 34.418 34.418 33.398 1.020 RESID 62 (V): H 9.176 9.176 8.603 0.573 RESID 63 (P): HA 4.764 4.764 4.720 0.044 RESID 63 (P): CA 63.641 63.641 62.439 1.202 RESID 63 (P): CB 32.558 32.558 32.228 0.330 RESID 64 (A): N 126.032 126.032 126.982 -0.950 RESID 64 (A): HA 4.645 4.645 4.628 0.017 RESID 64 (A): CA 52.126 52.126 52.391 -0.265 RESID 64 (A): CB 19.752 19.752 19.344 0.408 RESID 64 (A): H 8.708 8.708 8.767 -0.059 RESID 65 (L): N 120.884 120.884 115.807 5.077 RESID 65 (L): HA 4.491 4.491 4.094 0.397 RESID 65 (L): CA 55.656 55.656 57.086 -1.429 RESID 65 (L): CB 42.638 42.638 40.812 1.826 RESID 65 (L): H 8.469 8.469 8.062 0.407 RESID 66 (E): N 115.912 115.912 118.474 -2.562 RESID 66 (E): HA 4.546 4.546 4.171 0.375 RESID 66 (E): CA 55.780 55.780 56.249 -0.469 RESID 66 (E): CB 33.027 33.027 30.553 2.474 RESID 66 (E): H 8.328 8.328 7.551 0.777 RESID 67 (Q): N 120.380 120.380 116.580 3.800 RESID 67 (Q): HA 4.482 4.482 3.962 0.520 RESID 67 (Q): CA 55.771 55.771 56.942 -1.171 RESID 67 (Q): CB 29.740 29.740 28.229 1.511 RESID 67 (Q): H 8.478 8.478 8.522 -0.044 RESID 68 (S): N 116.287 116.287 113.077 3.210 RESID 68 (S): HA 4.575 4.575 4.543 0.032 RESID 68 (S): CA 58.309 58.309 58.368 -0.059 RESID 68 (S): CB 64.119 64.119 64.399 -0.280 RESID 68 (S): H 8.370 8.370 7.705 0.665 RESID 69 (A): N 125.968 125.968 128.934 -2.966 RESID 69 (A): HA 4.443 4.443 4.450 -0.007 RESID 69 (A): CA 52.982 52.982 51.535 1.447 RESID 69 (A): CB 19.365 19.365 17.868 1.497 RESID 69 (A): H 8.533 8.533 8.530 0.003 RESID 70 (D): N 118.262 118.262 121.804 -3.542 RESID 70 (D): HA 4.682 4.682 4.689 -0.007 RESID 70 (D): CA 54.469 54.469 54.244 0.225 RESID 70 (D): CB 41.379 41.379 41.567 -0.188 RESID 70 (D): H 8.300 8.300 7.984 0.316 RESID 71 (G): N 108.495 108.495 108.133 0.362 RESID 71 (G): CA 45.822 45.822 44.841 0.981 RESID 71 (G): H 8.291 8.291 8.241 0.050 RESID 72 (H): N 118.240 118.240 117.037 1.203 RESID 72 (H): HA 4.767 4.767 4.123 0.644 RESID 72 (H): CA 55.846 55.846 56.847 -1.001 RESID 72 (H): CB 29.363 29.363 28.235 1.128 RESID 72 (H): H 8.354 8.354 8.198 0.156 RESID 73 (K): N 121.591 121.591 117.267 4.324 RESID 73 (K): HA 4.443 4.443 4.601 -0.158 RESID 73 (K): CA 56.601 56.601 54.984 1.617 RESID 73 (K): CB 33.133 33.133 34.342 -1.209 RESID 73 (K): H 8.457 8.457 7.702 0.755 RESID 74 (E): N 122.169 122.169 120.577 1.592 RESID 74 (E): HA 4.494 4.494 4.368 0.126 RESID 74 (E): CA 56.565 56.565 56.500 0.065 RESID 74 (E): CB 30.327 30.327 30.343 -0.016 RESID 74 (E): H 8.669 8.669 8.655 0.014 RESID 75 (T): N 114.560 114.560 113.194 1.366 RESID 75 (T): HA 4.463 4.463 4.140 0.323 RESID 75 (T): CA 61.998 61.998 64.137 -2.139 RESID 75 (T): CB 69.901 69.901 69.238 0.663 RESID 75 (T): H 8.313 8.313 8.409 -0.096 RESID 76 (G): N 110.986 110.986 107.396 3.590 RESID 76 (G): CA 45.394 45.394 44.279 1.115 RESID 76 (G): H 8.493 8.493 7.965 0.528 RESID 77 (A): N 123.316 123.316 121.870 1.446 RESID 77 (A): HA 4.634 4.634 4.183 0.451 RESID 77 (A): CA 50.611 50.611 51.865 -1.254 RESID 77 (A): CB 18.471 18.471 18.233 0.238 RESID 77 (A): H 8.025 8.025 8.000 0.025 RESID 78 (P): HA 4.728 4.728 4.621 0.107 RESID 78 (P): CA 62.969 62.969 62.618 0.351 RESID 79 (S): N 116.876 116.876 114.673 2.203 RESID 79 (S): HA 4.543 4.543 4.635 -0.092 RESID 79 (S): CA 58.548 58.548 57.282 1.266 RESID 79 (S): CB 63.972 63.972 65.556 -1.584 RESID 79 (S): H 8.627 8.627 8.095 0.532 RESID 80 (K): N 122.282 122.282 117.679 4.603 RESID 80 (K): HA 4.397 4.397 4.136 0.261 RESID 80 (K): CA 56.628 56.628 57.871 -1.243 RESID 80 (K): CB 33.268 33.268 31.490 1.778 RESID 80 (K): H 8.359 8.359 8.630 -0.271 RESID 81 (E): N 121.390 121.390 118.401 2.989 RESID 81 (E): HA 4.387 4.387 4.417 -0.030 RESID 81 (E): CA 56.773 56.773 56.134 0.639 RESID 81 (E): CB 30.374 30.374 30.021 0.353 RESID 81 (E): H 8.521 8.521 7.858 0.663 RESID 82 (G): N 109.657 109.657 108.943 0.714 RESID 82 (G): CA 45.733 45.733 45.839 -0.106 RESID 82 (G): H 8.491 8.491 8.469 0.022 RESID 83 (K): N 120.424 120.424 118.369 2.055 RESID 83 (K): HA 4.395 4.395 4.451 -0.056 RESID 83 (K): CA 56.900 56.900 56.089 0.811 RESID 83 (K): CB 33.222 33.222 33.587 -0.365 RESID 83 (K): H 8.237 8.237 8.182 0.055 RESID 84 (E): N 120.758 120.758 118.952 1.806 RESID 84 (E): HA 4.378 4.378 4.496 -0.118 RESID 84 (E): CA 56.735 56.735 55.909 0.826 RESID 84 (E): CB 30.602 30.602 30.439 0.163 RESID 84 (E): H 8.571 8.571 7.816 0.755 RESID 85 (K): N 122.155 122.155 119.564 2.591 RESID 85 (K): HA 4.411 4.411 4.135 0.276 RESID 85 (K): CA 56.321 56.321 56.763 -0.442 RESID 85 (K): CB 33.193 33.193 30.073 3.120 RESID 85 (K): H 8.558 8.558 8.724 -0.166 RESID 86 (K): N 122.185 122.185 115.160 7.025 RESID 86 (K): HA 4.372 4.372 3.911 0.461 RESID 86 (K): CA 56.669 56.669 57.666 -0.997 RESID 86 (K): CB 33.268 33.268 29.879 3.389 RESID 86 (K): H 8.397 8.397 8.150 0.247 RESID 87 (E): N 124.443 124.443 120.037 4.406 RESID 87 (E): HA 4.524 4.524 4.105 0.419 RESID 87 (E): CA 58.257 58.257 58.303 -0.046 RESID 87 (E): CB 33.559 33.559 30.721 2.838 RESID 87 (E): H 8.175 8.175 8.615 -0.440 RESID 89 (H): HA 4.787 4.787 4.862 -0.075 RESID 89 (H): CA 55.754 55.754 56.392 -0.638 RESID 89 (H): CB 30.327 30.327 30.367 -0.040 RESID 90 (K): N 122.178 122.178 127.613 -5.435 RESID 90 (K): HA 4.397 4.397 4.359 0.038 RESID 90 (K): CA 56.597 56.597 56.082 0.515 RESID 90 (K): CB 33.222 33.222 33.127 0.095 RESID 90 (K): H 8.335 8.335 8.213 0.122 RESID 91 (T): N 121.268 121.268 111.888 9.380 RESID 91 (T): HA 4.453 4.453 4.434 0.019 RESID 91 (T): CA 61.956 61.956 61.621 0.335 RESID 91 (T): CB 69.916 69.916 69.101 0.815 RESID 91 (T): H 8.047 8.047 7.406 0.641 N HA C CA CB H RESID 6 (S): 1.081 0.297 ----- -1.090 1.508 -0.056 RESID 7 (Y): -0.639 0.100 ----- -0.287 -1.391 0.106 RESID 8 (S): 0.968 0.262 ----- -0.527 1.308 -0.342 RESID 9 (Q): 2.161 0.258 ----- -1.130 0.979 -0.117 RESID 10 (Y): 4.046 0.077 ----- 0.876 -0.343 0.783 RESID 11 (P): ----- 0.114 ----- -0.654 -0.375 ----- RESID 12 (V): 1.800 -0.511 ----- 0.643 0.360 -0.178 RESID 13 (P): ----- -0.651 ----- 0.903 -0.612 ----- RESID 14 (D): 0.888 0.124 ----- -0.689 -3.301 -0.174 RESID 15 (V): -4.116 -0.109 ----- -0.612 -0.690 -0.179 RESID 16 (S): 2.142 0.041 ----- 0.637 0.651 -0.435 RESID 17 (T): -4.590 0.119 ----- -0.086 0.325 0.306 RESID 18 (Y): 0.161 0.701 ----- -1.176 -1.101 -0.249 RESID 19 (Q): -1.898 0.421 ----- -0.014 1.867 0.698 RESID 20 (Y): -2.278 -0.013 ----- -0.254 0.109 0.501 RESID 21 (D): 2.197 0.029 ----- -0.523 0.670 0.152 RESID 22 (E): 1.771 -0.101 ----- -0.324 0.701 0.186 RESID 23 (T): 0.553 -0.162 ----- 1.766 -0.404 0.042 RESID 24 (S): -1.054 -0.295 ----- 0.381 -0.668 -0.077 RESID 25 (G): 1.796 ----- ----- -0.205 ----- 0.091 RESID 26 (Y): -0.679 0.447 ----- -2.015 -1.557 0.576 RESID 27 (Y): -0.840 0.546 ----- 0.247 1.200 -0.006 RESID 28 (Y): -2.304 0.724 ----- 1.374 1.153 0.703 RESID 29 (D): 0.266 0.534 ----- -1.056 1.549 0.101 RESID 30 (P): ----- 0.050 ----- -0.585 0.437 ----- RESID 31 (Q): -2.419 0.061 ----- 0.595 0.226 -0.200 RESID 32 (T): -2.863 -0.111 ----- -0.162 0.021 -1.058 RESID 33 (G): 1.015 ----- ----- 0.291 ----- 0.259 RESID 34 (L): -0.453 -0.290 ----- 0.503 1.806 -0.098 RESID 35 (Y): 0.064 0.406 ----- 0.048 -0.513 0.218 RESID 36 (Y): -2.855 0.501 ----- -0.998 0.721 0.428 RESID 37 (D): 4.560 0.257 ----- -0.365 -1.285 0.722 RESID 38 (P): ----- -0.204 ----- -0.857 0.260 ----- RESID 39 (N): -0.512 0.013 ----- 1.724 -0.954 -0.147 RESID 40 (S): -2.304 -0.196 ----- 1.395 0.750 -0.196 RESID 41 (Q): -6.536 0.269 ----- 1.685 -2.505 -0.124 RESID 42 (Y): -2.865 0.675 ----- 0.108 3.268 0.338 RESID 43 (Y): -6.134 1.065 ----- -1.846 3.629 1.015 RESID 44 (Y): -6.465 0.614 ----- 0.738 3.877 0.065 RESID 45 (N): -2.528 0.346 ----- -0.071 1.155 -0.773 RESID 46 (A): -0.934 0.554 ----- -0.613 1.057 1.356 RESID 47 (Q): -2.181 0.280 ----- 0.272 -0.179 -0.181 RESID 48 (S): 0.760 -0.061 ----- -0.038 0.737 -0.258 RESID 49 (Q): -0.696 -0.496 ----- 0.108 -0.728 0.438 RESID 50 (Q): 0.173 0.059 ----- 0.734 1.612 -0.493 RESID 51 (Y): 0.730 0.152 ----- 1.605 0.073 0.222 RESID 52 (L): -0.922 0.004 ----- 1.136 2.116 0.404 RESID 53 (Y): 3.290 0.507 ----- -0.059 0.446 0.421 RESID 54 (W): -0.173 0.994 ----- 0.081 0.294 0.178 RESID 55 (D): 1.679 0.261 ----- -0.600 0.935 0.695 RESID 56 (G): 1.131 ----- ----- 0.511 ----- 0.459 RESID 57 (E): 0.730 0.310 ----- 0.217 1.509 0.037 RESID 58 (R): -1.614 0.100 ----- 0.515 2.005 -0.366 RESID 59 (R): 0.794 -0.350 ----- 0.040 -1.020 0.465 RESID 60 (T): -1.867 -0.074 ----- 0.207 -1.918 -0.586 RESID 61 (Y): -1.628 0.195 ----- -0.871 1.253 -0.642 RESID 62 (V): 4.027 -0.016 ----- 0.783 1.020 0.573 RESID 63 (P): ----- 0.044 ----- 1.202 0.330 ----- RESID 64 (A): -0.950 0.017 ----- -0.265 0.408 -0.059 RESID 65 (L): 5.077 0.397 ----- -1.429 1.826 0.407 RESID 66 (E): -2.562 0.375 ----- -0.469 2.474 0.777 RESID 67 (Q): 3.800 0.520 ----- -1.171 1.511 -0.044 RESID 68 (S): 3.210 0.032 ----- -0.059 -0.280 0.665 RESID 69 (A): -2.966 -0.007 ----- 1.447 1.497 0.003 RESID 70 (D): -3.542 -0.007 ----- 0.225 -0.188 0.316 RESID 71 (G): 0.362 ----- ----- 0.981 ----- 0.050 RESID 72 (H): 1.203 0.644 ----- -1.001 1.128 0.156 RESID 73 (K): 4.324 -0.158 ----- 1.617 -1.209 0.755 RESID 74 (E): 1.592 0.126 ----- 0.065 -0.016 0.014 RESID 75 (T): 1.366 0.323 ----- -2.139 0.663 -0.096 RESID 76 (G): 3.590 ----- ----- 1.115 ----- 0.528 RESID 77 (A): 1.446 0.451 ----- -1.254 0.238 0.025 RESID 78 (P): ----- 0.107 ----- 0.351 ----- ----- RESID 79 (S): 2.203 -0.092 ----- 1.266 -1.584 0.532 RESID 80 (K): 4.603 0.261 ----- -1.243 1.778 -0.271 RESID 81 (E): 2.989 -0.030 ----- 0.639 0.353 0.663 RESID 82 (G): 0.714 ----- ----- -0.106 ----- 0.022 RESID 83 (K): 2.055 -0.056 ----- 0.811 -0.365 0.055 RESID 84 (E): 1.806 -0.118 ----- 0.826 0.163 0.755 RESID 85 (K): 2.591 0.276 ----- -0.442 3.120 -0.166 RESID 86 (K): 7.025 0.461 ----- -0.997 3.389 0.247 RESID 87 (E): 4.406 0.419 ----- -0.046 2.838 -0.440 RESID 89 (H): ----- -0.075 ----- -0.638 -0.040 ----- RESID 90 (K): -5.435 0.038 ----- 0.515 0.095 0.122 RESID 91 (T): 9.380 0.019 ----- 0.335 0.815 0.641 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 79 Average Difference: -0.277 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 80 Average Difference: -0.162 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 86 Average Difference: -0.109 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 79 Average Difference: -0.542 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 79 Average Difference: -0.136 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 123.335 -0.046 RESID 5 (E): HA 4.534 4.534 4.682 -0.148 RESID 5 (E): CA 63.240 63.240 56.444 6.796 RESID 5 (E): CB 32.225 32.225 29.876 2.349 RESID 5 (E): H 8.538 8.538 8.685 -0.147 RESID 6 (S): N 115.506 115.506 114.441 1.065 RESID 6 (S): HA 4.552 4.552 4.546 0.006 RESID 6 (S): CA 58.231 58.231 58.535 -0.304 RESID 6 (S): CB 64.028 64.028 63.758 0.270 RESID 6 (S): H 8.435 8.435 8.280 0.155 RESID 7 (Y): N 121.104 121.104 123.813 -2.709 RESID 7 (Y): HA 4.742 4.742 4.621 0.121 RESID 7 (Y): CA 57.611 57.611 57.671 -0.060 RESID 7 (Y): CB 39.176 39.176 38.344 0.832 RESID 7 (Y): H 8.137 8.137 8.041 0.096 RESID 8 (S): N 116.875 116.875 122.778 -5.903 RESID 8 (S): HA 4.539 4.539 4.439 0.100 RESID 8 (S): CA 58.327 58.327 57.915 0.412 RESID 8 (S): CB 63.958 63.958 63.894 0.064 RESID 8 (S): H 8.364 8.364 8.447 -0.083 RESID 9 (Q): N 120.999 120.999 122.356 -1.357 RESID 9 (Q): HA 4.443 4.443 4.186 0.257 RESID 9 (Q): CA 56.678 56.678 57.226 -0.548 RESID 9 (Q): CB 30.372 30.372 28.676 1.696 RESID 9 (Q): H 8.414 8.414 8.549 -0.135 RESID 10 (Y): N 121.815 121.815 120.591 1.224 RESID 10 (Y): HA 4.974 4.974 5.071 -0.097 RESID 10 (Y): CA 56.383 56.383 55.291 1.092 RESID 10 (Y): CB 40.009 40.009 39.878 0.131 RESID 10 (Y): H 8.549 8.549 7.656 0.893 RESID 11 (P): HA 4.616 4.616 4.518 0.098 RESID 11 (P): CA 61.999 61.999 62.592 -0.593 RESID 11 (P): CB 32.203 32.203 32.949 -0.746 RESID 12 (V): N 120.450 120.450 119.159 1.291 RESID 12 (V): HA 3.800 3.800 4.231 -0.431 RESID 12 (V): CA 60.457 60.457 60.219 0.238 RESID 12 (V): CB 32.251 32.251 31.907 0.344 RESID 12 (V): H 8.074 8.074 8.296 -0.222 RESID 13 (P): HA 4.018 4.018 4.422 -0.404 RESID 13 (P): CA 63.180 63.180 62.735 0.445 RESID 13 (P): CB 32.632 32.632 32.834 -0.202 RESID 14 (D): N 120.579 120.579 118.032 2.547 RESID 14 (D): HA 4.711 4.711 4.486 0.225 RESID 14 (D): CA 52.074 52.074 52.931 -0.857 RESID 14 (D): CB 41.050 41.050 43.319 -2.269 RESID 14 (D): H 8.148 8.148 8.053 0.095 RESID 15 (V): N 120.884 120.884 124.480 -3.596 RESID 15 (V): HA 2.170 2.170 1.750 0.420 RESID 15 (V): CA 62.769 62.769 63.788 -1.020 RESID 15 (V): CB 30.897 30.897 31.240 -0.343 RESID 15 (V): H 8.161 8.161 8.342 -0.181 RESID 16 (S): N 116.885 116.885 116.311 0.574 RESID 16 (S): HA 4.294 4.294 4.152 0.142 RESID 16 (S): CA 61.011 61.011 61.156 -0.145 RESID 16 (S): CB 63.004 63.004 63.131 -0.127 RESID 16 (S): H 8.139 8.139 8.627 -0.488 RESID 17 (T): N 110.397 110.397 113.191 -2.794 RESID 17 (T): HA 4.558 4.558 4.446 0.112 RESID 17 (T): CA 61.987 61.987 61.560 0.427 RESID 17 (T): CB 70.459 70.459 69.362 1.097 RESID 17 (T): H 7.549 7.549 7.303 0.246 RESID 18 (Y): N 120.956 120.956 121.549 -0.593 RESID 18 (Y): HA 5.168 5.168 4.579 0.589 RESID 18 (Y): CA 54.823 54.823 57.050 -2.227 RESID 18 (Y): CB 37.740 37.740 38.979 -1.239 RESID 18 (Y): H 7.365 7.365 7.594 -0.229 RESID 19 (Q): N 119.670 119.670 121.152 -1.482 RESID 19 (Q): HA 5.052 5.052 4.596 0.456 RESID 19 (Q): CA 54.386 54.386 54.757 -0.371 RESID 19 (Q): CB 31.447 31.447 29.967 1.480 RESID 19 (Q): H 9.372 9.372 8.650 0.722 RESID 20 (Y): N 126.395 126.395 128.926 -2.531 RESID 20 (Y): HA 4.102 4.102 4.371 -0.269 RESID 20 (Y): CA 59.374 59.374 58.842 0.532 RESID 20 (Y): CB 39.026 39.026 39.255 -0.230 RESID 20 (Y): H 9.433 9.433 8.918 0.515 RESID 21 (D): N 128.962 128.962 123.854 5.108 RESID 21 (D): HA 4.880 4.880 4.723 0.157 RESID 21 (D): CA 52.333 52.333 52.148 0.185 RESID 21 (D): CB 42.332 42.332 42.417 -0.085 RESID 21 (D): H 8.128 8.128 8.165 -0.037 RESID 22 (E): N 124.636 124.636 123.808 0.828 RESID 22 (E): HA 3.798 3.798 4.078 -0.280 RESID 22 (E): CA 58.633 58.633 58.627 0.006 RESID 22 (E): CB 29.712 29.712 29.234 0.478 RESID 22 (E): H 8.768 8.768 8.741 0.027 RESID 23 (T): N 112.402 112.402 113.381 -0.979 RESID 23 (T): HA 4.045 4.045 4.125 -0.080 RESID 23 (T): CA 65.526 65.526 64.124 1.402 RESID 23 (T): CB 68.434 68.434 69.102 -0.668 RESID 23 (T): H 8.031 8.031 7.802 0.229 RESID 24 (S): N 113.712 113.712 113.226 0.486 RESID 24 (S): HA 4.327 4.327 4.495 -0.168 RESID 24 (S): CA 59.046 59.046 58.898 0.148 RESID 24 (S): CB 65.024 65.024 66.286 -1.262 RESID 24 (S): H 7.503 7.503 8.547 -1.044 RESID 25 (G): N 111.227 111.227 109.774 1.453 RESID 25 (G): CA 45.627 45.627 45.060 0.567 RESID 25 (G): H 8.304 8.304 8.166 0.138 RESID 26 (Y): N 117.907 117.907 118.070 -0.163 RESID 26 (Y): HA 5.387 5.387 4.969 0.418 RESID 26 (Y): CA 55.006 55.006 56.342 -1.336 RESID 26 (Y): CB 40.743 40.743 41.791 -1.048 RESID 26 (Y): H 7.951 7.951 8.372 -0.421 RESID 27 (Y): N 116.474 116.474 116.965 -0.491 RESID 27 (Y): HA 5.358 5.358 5.146 0.212 RESID 27 (Y): CA 58.243 58.243 56.822 1.421 RESID 27 (Y): CB 41.412 41.412 40.893 0.519 RESID 27 (Y): H 9.253 9.253 9.417 -0.164 RESID 28 (Y): N 122.756 122.756 126.003 -3.247 RESID 28 (Y): HA 4.778 4.778 4.131 0.647 RESID 28 (Y): CA 56.983 56.983 55.910 1.073 RESID 28 (Y): CB 41.995 41.995 40.331 1.664 RESID 28 (Y): H 9.686 9.686 9.458 0.228 RESID 29 (D): N 125.994 125.994 126.622 -0.628 RESID 29 (D): HA 4.752 4.752 4.331 0.421 RESID 29 (D): CA 49.202 49.202 49.289 -0.087 RESID 29 (D): CB 42.165 42.165 41.346 0.819 RESID 29 (D): H 7.954 7.954 8.112 -0.158 RESID 30 (P): HA 4.070 4.070 4.016 0.054 RESID 30 (P): CA 63.608 63.608 63.910 -0.302 RESID 30 (P): CB 32.592 32.592 31.696 0.896 RESID 31 (Q): N 115.244 115.244 118.846 -3.602 RESID 31 (Q): HA 4.232 4.232 4.121 0.111 RESID 31 (Q): CA 58.517 58.517 58.183 0.334 RESID 31 (Q): CB 29.305 29.305 29.170 0.135 RESID 31 (Q): H 7.989 7.989 8.493 -0.504 RESID 32 (T): N 104.641 104.641 107.504 -2.863 RESID 32 (T): HA 4.332 4.332 4.405 -0.073 RESID 32 (T): CA 61.768 61.768 62.372 -0.604 RESID 32 (T): CB 71.212 71.212 71.430 -0.218 RESID 32 (T): H 6.765 6.765 8.436 -1.671 RESID 33 (G): N 111.318 111.318 110.321 0.997 RESID 33 (G): CA 45.527 45.527 44.750 0.777 RESID 33 (G): H 8.439 8.439 8.042 0.397 RESID 34 (L): N 118.537 118.537 119.762 -1.225 RESID 34 (L): HA 4.601 4.601 4.706 -0.105 RESID 34 (L): CA 54.021 54.021 55.539 -1.518 RESID 34 (L): CB 44.529 44.529 42.760 1.769 RESID 34 (L): H 7.422 7.422 7.295 0.127 RESID 35 (Y): N 116.166 116.166 115.843 0.323 RESID 35 (Y): HA 5.522 5.522 5.399 0.123 RESID 35 (Y): CA 57.246 57.246 56.959 0.287 RESID 35 (Y): CB 40.876 40.876 42.726 -1.850 RESID 35 (Y): H 8.692 8.692 8.943 -0.251 RESID 36 (Y): N 121.442 121.442 119.235 2.207 RESID 36 (Y): HA 4.956 4.956 4.515 0.441 RESID 36 (Y): CA 56.977 56.977 56.910 0.067 RESID 36 (Y): CB 42.714 42.714 42.303 0.411 RESID 36 (Y): H 9.745 9.745 9.505 0.240 RESID 37 (D): N 127.129 127.129 122.527 4.602 RESID 37 (D): HA 5.241 5.241 4.590 0.651 RESID 37 (D): CA 49.282 49.282 49.277 0.005 RESID 37 (D): CB 42.859 42.859 43.902 -1.043 RESID 37 (D): H 8.029 8.029 7.271 0.758 RESID 38 (P): HA 4.079 4.079 4.374 -0.295 RESID 38 (P): CA 63.729 63.729 64.322 -0.593 RESID 38 (P): CB 32.488 32.488 32.613 -0.125 RESID 39 (N): N 115.838 115.838 116.926 -1.088 RESID 39 (N): HA 4.678 4.678 4.555 0.123 RESID 39 (N): CA 55.719 55.719 55.336 0.383 RESID 39 (N): CB 38.987 38.987 39.856 -0.869 RESID 39 (N): H 8.232 8.232 8.616 -0.384 RESID 40 (S): N 112.476 112.476 115.004 -2.528 RESID 40 (S): HA 4.346 4.346 4.633 -0.287 RESID 40 (S): CA 58.832 58.832 57.285 1.547 RESID 40 (S): CB 64.576 64.576 64.167 0.409 RESID 40 (S): H 7.371 7.371 7.560 -0.189 RESID 41 (Q): N 114.329 114.329 122.740 -8.411 RESID 41 (Q): HA 3.780 3.780 3.650 0.130 RESID 41 (Q): CA 58.162 58.162 56.485 1.677 RESID 41 (Q): CB 25.977 25.977 28.636 -2.659 RESID 41 (Q): H 8.203 8.203 8.289 -0.086 RESID 42 (Y): N 115.202 115.202 118.039 -2.837 RESID 42 (Y): HA 5.521 5.521 4.875 0.646 RESID 42 (Y): CA 56.636 56.636 57.784 -1.148 RESID 42 (Y): CB 40.381 40.381 36.590 3.791 RESID 42 (Y): H 7.621 7.621 7.257 0.364 RESID 43 (Y): N 118.608 118.608 122.647 -4.039 RESID 43 (Y): HA 5.695 5.695 4.545 1.151 RESID 43 (Y): CA 57.321 57.321 59.173 -1.852 RESID 43 (Y): CB 41.858 41.858 39.274 2.584 RESID 43 (Y): H 9.724 9.724 8.598 1.126 RESID 44 (Y): N 121.727 121.727 122.306 -0.579 RESID 44 (Y): HA 5.182 5.182 4.856 0.326 RESID 44 (Y): CA 56.548 56.548 56.718 -0.170 RESID 44 (Y): CB 42.263 42.263 41.540 0.723 RESID 44 (Y): H 9.594 9.594 9.292 0.302 RESID 45 (N): N 125.423 125.423 125.991 -0.568 RESID 45 (N): HA 5.005 5.005 4.935 0.070 RESID 45 (N): CA 50.920 50.920 50.319 0.601 RESID 45 (N): CB 39.271 39.271 37.989 1.282 RESID 45 (N): H 8.244 8.244 8.210 0.034 RESID 46 (A): N 126.039 126.039 126.045 -0.006 RESID 46 (A): HA 3.777 3.777 3.906 -0.129 RESID 46 (A): CA 53.773 53.773 54.792 -1.019 RESID 46 (A): CB 19.155 19.155 18.548 0.607 RESID 46 (A): H 8.974 8.974 8.482 0.492 RESID 47 (Q): N 116.850 116.850 117.393 -0.543 RESID 47 (Q): HA 4.294 4.294 4.130 0.164 RESID 47 (Q): CA 58.628 58.628 58.041 0.587 RESID 47 (Q): CB 28.523 28.523 29.115 -0.592 RESID 47 (Q): H 8.349 8.349 8.566 -0.217 RESID 48 (S): N 111.872 111.872 110.392 1.480 RESID 48 (S): HA 4.474 4.474 4.588 -0.114 RESID 48 (S): CA 57.580 57.580 57.877 -0.297 RESID 48 (S): CB 64.262 64.262 64.536 -0.274 RESID 48 (S): H 7.544 7.544 7.906 -0.362 RESID 49 (Q): N 118.063 118.063 116.756 1.307 RESID 49 (Q): HA 3.721 3.721 3.606 0.115 RESID 49 (Q): CA 57.175 57.175 57.046 0.129 RESID 49 (Q): CB 25.933 25.933 26.798 -0.865 RESID 49 (Q): H 7.969 7.969 7.811 0.158 RESID 50 (Q): N 116.254 116.254 116.875 -0.621 RESID 50 (Q): HA 4.819 4.819 4.649 0.170 RESID 50 (Q): CA 54.501 54.501 54.112 0.389 RESID 50 (Q): CB 33.410 33.410 31.367 2.043 RESID 50 (Q): H 7.180 7.180 7.111 0.069 RESID 51 (Y): N 121.463 121.463 120.384 1.079 RESID 51 (Y): HA 5.680 5.680 5.480 0.200 RESID 51 (Y): CA 58.170 58.170 57.835 0.335 RESID 51 (Y): CB 40.066 40.066 40.099 -0.032 RESID 51 (Y): H 8.931 8.931 8.715 0.216 RESID 52 (L): N 122.429 122.429 122.819 -0.390 RESID 52 (L): HA 5.548 5.548 5.574 -0.026 RESID 52 (L): CA 54.433 54.433 53.317 1.116 RESID 52 (L): CB 48.049 48.049 46.560 1.489 RESID 52 (L): H 9.726 9.726 9.243 0.483 RESID 53 (Y): N 117.639 117.639 113.834 3.805 RESID 53 (Y): HA 5.877 5.877 5.435 0.442 RESID 53 (Y): CA 55.717 55.717 56.140 -0.423 RESID 53 (Y): CB 42.127 42.127 41.458 0.669 RESID 53 (Y): H 9.533 9.533 9.118 0.415 RESID 54 (W): N 122.206 122.206 124.267 -2.061 RESID 54 (W): HA 4.506 4.506 4.402 0.104 RESID 54 (W): CA 56.813 56.813 56.990 -0.177 RESID 54 (W): CB 30.348 30.348 30.114 0.234 RESID 54 (W): H 9.253 9.253 9.383 -0.130 RESID 55 (D): N 128.978 128.978 128.930 0.048 RESID 55 (D): HA 4.695 4.695 4.655 0.040 RESID 55 (D): CA 51.883 51.883 52.103 -0.220 RESID 55 (D): CB 42.843 42.843 40.537 2.306 RESID 55 (D): H 8.031 8.031 8.101 -0.070 RESID 56 (G): N 111.521 111.521 112.065 -0.544 RESID 56 (G): CA 46.775 46.775 46.270 0.505 RESID 56 (G): H 8.548 8.548 8.229 0.319 RESID 57 (E): N 120.202 120.202 118.482 1.720 RESID 57 (E): HA 4.293 4.293 4.140 0.153 RESID 57 (E): CA 58.318 58.318 57.747 0.571 RESID 57 (E): CB 29.883 29.883 29.793 0.090 RESID 57 (E): H 8.188 8.188 7.982 0.206 RESID 58 (R): N 116.912 116.912 116.026 0.886 RESID 58 (R): HA 4.131 4.131 4.574 -0.443 RESID 58 (R): CA 56.442 56.442 55.059 1.383 RESID 58 (R): CB 31.887 31.887 31.893 -0.006 RESID 58 (R): H 7.636 7.636 7.504 0.132 RESID 59 (R): N 116.563 116.563 117.860 -1.297 RESID 59 (R): HA 3.237 3.237 2.921 0.316 RESID 59 (R): CA 56.732 56.732 56.773 -0.041 RESID 59 (R): CB 26.634 26.634 27.930 -1.296 RESID 59 (R): H 7.878 7.878 7.586 0.292 RESID 60 (T): N 109.170 109.170 110.369 -1.199 RESID 60 (T): HA 4.516 4.516 4.481 0.035 RESID 60 (T): CA 60.050 60.050 59.493 0.557 RESID 60 (T): CB 69.758 69.758 71.360 -1.602 RESID 60 (T): H 6.591 6.591 6.493 0.098 RESID 61 (Y): N 120.491 120.491 120.473 0.018 RESID 61 (Y): HA 5.075 5.075 5.217 -0.142 RESID 61 (Y): CA 57.393 57.393 56.705 0.688 RESID 61 (Y): CB 40.381 40.381 39.907 0.473 RESID 61 (Y): H 7.474 7.474 8.244 -0.770 RESID 62 (V): N 123.115 123.115 117.764 5.351 RESID 62 (V): HA 4.644 4.644 4.651 -0.007 RESID 62 (V): CA 58.610 58.610 57.777 0.833 RESID 62 (V): CB 34.418 34.418 34.249 0.169 RESID 62 (V): H 9.176 9.176 8.776 0.400 RESID 63 (P): HA 4.764 4.764 4.813 -0.049 RESID 63 (P): CA 63.641 63.641 62.562 1.079 RESID 63 (P): CB 32.558 32.558 31.621 0.937 RESID 64 (A): N 126.032 126.032 127.543 -1.511 RESID 64 (A): HA 4.645 4.645 4.625 0.020 RESID 64 (A): CA 52.126 52.126 52.875 -0.749 RESID 64 (A): CB 19.752 19.752 18.683 1.069 RESID 64 (A): H 8.708 8.708 8.487 0.221 RESID 65 (L): N 120.884 120.884 118.526 2.358 RESID 65 (L): HA 4.491 4.491 4.136 0.355 RESID 65 (L): CA 55.656 55.656 57.474 -1.817 RESID 65 (L): CB 42.638 42.638 41.638 1.000 RESID 65 (L): H 8.469 8.469 8.315 0.154 RESID 66 (E): N 115.912 115.912 114.737 1.175 RESID 66 (E): HA 4.546 4.546 4.228 0.318 RESID 66 (E): CA 55.780 55.780 56.483 -0.703 RESID 66 (E): CB 33.027 33.027 30.999 2.028 RESID 66 (E): H 8.328 8.328 8.296 0.032 RESID 67 (Q): N 120.380 120.380 115.429 4.951 RESID 67 (Q): HA 4.482 4.482 3.775 0.707 RESID 67 (Q): CA 55.771 55.771 56.235 -0.464 RESID 67 (Q): CB 29.740 29.740 27.148 2.592 RESID 67 (Q): H 8.478 8.478 8.281 0.197 RESID 68 (S): N 116.287 116.287 112.927 3.360 RESID 68 (S): HA 4.575 4.575 4.040 0.535 RESID 68 (S): CA 58.309 58.309 58.213 0.096 RESID 68 (S): CB 64.119 64.119 63.502 0.617 RESID 68 (S): H 8.370 8.370 7.833 0.537 RESID 69 (A): N 125.968 125.968 127.677 -1.709 RESID 69 (A): HA 4.443 4.443 3.951 0.492 RESID 69 (A): CA 52.982 52.982 53.493 -0.511 RESID 69 (A): CB 19.365 19.365 18.794 0.571 RESID 69 (A): H 8.533 8.533 8.464 0.069 RESID 70 (D): N 118.262 118.262 119.553 -1.291 RESID 70 (D): HA 4.682 4.682 4.678 0.004 RESID 70 (D): CA 54.469 54.469 53.025 1.444 RESID 70 (D): CB 41.379 41.379 42.280 -0.901 RESID 70 (D): H 8.300 8.300 8.085 0.215 RESID 71 (G): N 108.495 108.495 110.598 -2.103 RESID 71 (G): CA 45.822 45.822 46.479 -0.657 RESID 71 (G): H 8.291 8.291 8.541 -0.250 RESID 72 (H): N 118.240 118.240 121.100 -2.860 RESID 72 (H): HA 4.767 4.767 4.331 0.436 RESID 72 (H): CA 55.846 55.846 56.262 -0.416 RESID 72 (H): CB 29.363 29.363 30.237 -0.874 RESID 72 (H): H 8.354 8.354 8.298 0.056 RESID 73 (K): N 121.591 121.591 118.140 3.451 RESID 73 (K): HA 4.443 4.443 4.310 0.133 RESID 73 (K): CA 56.601 56.601 57.133 -0.532 RESID 73 (K): CB 33.133 33.133 32.048 1.085 RESID 73 (K): H 8.457 8.457 7.636 0.821 RESID 74 (E): N 122.169 122.169 124.048 -1.879 RESID 74 (E): HA 4.494 4.494 4.047 0.447 RESID 74 (E): CA 56.565 56.565 58.916 -2.351 RESID 74 (E): CB 30.327 30.327 29.978 0.349 RESID 74 (E): H 8.669 8.669 8.915 -0.246 RESID 75 (T): N 114.560 114.560 106.562 7.998 RESID 75 (T): HA 4.463 4.463 3.873 0.590 RESID 75 (T): CA 61.998 61.998 63.384 -1.386 RESID 75 (T): CB 69.901 69.901 67.375 2.526 RESID 75 (T): H 8.313 8.313 8.430 -0.117 RESID 76 (G): N 110.986 110.986 110.717 0.269 RESID 76 (G): CA 45.394 45.394 45.683 -0.289 RESID 76 (G): H 8.493 8.493 7.886 0.607 RESID 77 (A): N 123.316 123.316 123.815 -0.499 RESID 77 (A): HA 4.634 4.634 4.738 -0.104 RESID 77 (A): CA 50.611 50.611 50.539 0.072 RESID 77 (A): CB 18.471 18.471 19.918 -1.447 RESID 77 (A): H 8.025 8.025 7.758 0.267 RESID 78 (P): HA 4.728 4.728 4.514 0.214 RESID 78 (P): CA 62.969 62.969 62.384 0.585 RESID 79 (S): N 116.876 116.876 121.748 -4.872 RESID 79 (S): HA 4.543 4.543 4.682 -0.139 RESID 79 (S): CA 58.548 58.548 58.588 -0.040 RESID 79 (S): CB 63.972 63.972 61.612 2.360 RESID 79 (S): H 8.627 8.627 8.966 -0.339 RESID 80 (K): N 122.282 122.282 121.831 0.451 RESID 80 (K): HA 4.397 4.397 4.560 -0.163 RESID 80 (K): CA 56.628 56.628 56.320 0.308 RESID 80 (K): CB 33.268 33.268 34.450 -1.182 RESID 80 (K): H 8.359 8.359 8.187 0.172 RESID 81 (E): N 121.390 121.390 120.314 1.076 RESID 81 (E): HA 4.387 4.387 4.306 0.081 RESID 81 (E): CA 56.773 56.773 56.557 0.216 RESID 81 (E): CB 30.374 30.374 28.361 2.013 RESID 81 (E): H 8.521 8.521 8.239 0.282 RESID 82 (G): N 109.657 109.657 108.211 1.446 RESID 82 (G): CA 45.733 45.733 45.765 -0.032 RESID 82 (G): H 8.491 8.491 7.725 0.766 RESID 83 (K): N 120.424 120.424 119.354 1.070 RESID 83 (K): HA 4.395 4.395 4.432 -0.037 RESID 83 (K): CA 56.900 56.900 55.865 1.035 RESID 83 (K): CB 33.222 33.222 32.279 0.943 RESID 83 (K): H 8.237 8.237 8.349 -0.112 RESID 84 (E): N 120.758 120.758 120.086 0.672 RESID 84 (E): HA 4.378 4.378 4.202 0.176 RESID 84 (E): CA 56.735 56.735 58.711 -1.976 RESID 84 (E): CB 30.602 30.602 29.438 1.165 RESID 84 (E): H 8.571 8.571 8.502 0.069 RESID 85 (K): N 122.155 122.155 118.255 3.900 RESID 85 (K): HA 4.411 4.411 4.461 -0.050 RESID 85 (K): CA 56.321 56.321 55.181 1.140 RESID 85 (K): CB 33.193 33.193 31.866 1.327 RESID 85 (K): H 8.558 8.558 8.156 0.402 RESID 86 (K): N 122.185 122.185 119.470 2.715 RESID 86 (K): HA 4.372 4.372 4.066 0.306 RESID 86 (K): CA 56.669 56.669 57.389 -0.720 RESID 86 (K): CB 33.268 33.268 30.181 3.087 RESID 86 (K): H 8.397 8.397 7.847 0.550 RESID 87 (E): N 124.443 124.443 119.907 4.536 RESID 87 (E): HA 4.524 4.524 4.144 0.380 RESID 87 (E): CA 58.257 58.257 56.740 1.517 RESID 87 (E): CB 33.559 33.559 29.727 3.832 RESID 87 (E): H 8.175 8.175 8.695 -0.520 RESID 89 (H): HA 4.787 4.787 4.431 0.356 RESID 89 (H): CA 55.754 55.754 58.030 -2.276 RESID 89 (H): CB 30.327 30.327 30.338 -0.011 RESID 90 (K): N 122.178 122.178 118.957 3.221 RESID 90 (K): HA 4.397 4.397 4.474 -0.077 RESID 90 (K): CA 56.597 56.597 55.353 1.244 RESID 90 (K): CB 33.222 33.222 34.425 -1.203 RESID 90 (K): H 8.335 8.335 7.565 0.770 RESID 91 (T): N 121.268 121.268 112.584 8.684 RESID 91 (T): HA 4.453 4.453 4.580 -0.127 RESID 91 (T): CA 61.956 61.956 61.166 0.791 RESID 91 (T): CB 69.916 69.916 70.086 -0.170 RESID 91 (T): H 8.047 8.047 7.918 0.129 N HA C CA CB H RESID 6 (S): 1.065 0.006 ----- -0.304 0.270 0.155 RESID 7 (Y): -2.709 0.121 ----- -0.060 0.832 0.096 RESID 8 (S): -5.903 0.100 ----- 0.412 0.064 -0.083 RESID 9 (Q): -1.357 0.257 ----- -0.548 1.696 -0.135 RESID 10 (Y): 1.224 -0.097 ----- 1.092 0.131 0.893 RESID 11 (P): ----- 0.098 ----- -0.593 -0.746 ----- RESID 12 (V): 1.291 -0.431 ----- 0.238 0.344 -0.222 RESID 13 (P): ----- -0.404 ----- 0.445 -0.202 ----- RESID 14 (D): 2.547 0.225 ----- -0.857 -2.269 0.095 RESID 15 (V): -3.596 0.420 ----- -1.020 -0.343 -0.181 RESID 16 (S): 0.574 0.142 ----- -0.145 -0.127 -0.488 RESID 17 (T): -2.794 0.112 ----- 0.427 1.097 0.246 RESID 18 (Y): -0.593 0.589 ----- -2.227 -1.239 -0.229 RESID 19 (Q): -1.482 0.456 ----- -0.371 1.480 0.722 RESID 20 (Y): -2.531 -0.269 ----- 0.532 -0.230 0.515 RESID 21 (D): 5.108 0.157 ----- 0.185 -0.085 -0.037 RESID 22 (E): 0.828 -0.280 ----- 0.006 0.478 0.027 RESID 23 (T): -0.979 -0.080 ----- 1.402 -0.668 0.229 RESID 24 (S): 0.486 -0.168 ----- 0.148 -1.262 -1.044 RESID 25 (G): 1.453 ----- ----- 0.567 ----- 0.138 RESID 26 (Y): -0.163 0.418 ----- -1.336 -1.048 -0.421 RESID 27 (Y): -0.491 0.212 ----- 1.421 0.519 -0.164 RESID 28 (Y): -3.247 0.647 ----- 1.073 1.664 0.228 RESID 29 (D): -0.628 0.421 ----- -0.087 0.819 -0.158 RESID 30 (P): ----- 0.054 ----- -0.302 0.896 ----- RESID 31 (Q): -3.602 0.111 ----- 0.334 0.135 -0.504 RESID 32 (T): -2.863 -0.073 ----- -0.604 -0.218 -1.671 RESID 33 (G): 0.997 ----- ----- 0.777 ----- 0.397 RESID 34 (L): -1.225 -0.105 ----- -1.518 1.769 0.127 RESID 35 (Y): 0.323 0.123 ----- 0.287 -1.850 -0.251 RESID 36 (Y): 2.207 0.441 ----- 0.067 0.411 0.240 RESID 37 (D): 4.602 0.651 ----- 0.005 -1.043 0.758 RESID 38 (P): ----- -0.295 ----- -0.593 -0.125 ----- RESID 39 (N): -1.088 0.123 ----- 0.383 -0.869 -0.384 RESID 40 (S): -2.528 -0.287 ----- 1.547 0.409 -0.189 RESID 41 (Q): -8.411 0.130 ----- 1.677 -2.659 -0.086 RESID 42 (Y): -2.837 0.646 ----- -1.148 3.791 0.364 RESID 43 (Y): -4.039 1.151 ----- -1.852 2.584 1.126 RESID 44 (Y): -0.579 0.326 ----- -0.170 0.723 0.302 RESID 45 (N): -0.568 0.070 ----- 0.601 1.282 0.034 RESID 46 (A): -0.006 -0.129 ----- -1.019 0.607 0.492 RESID 47 (Q): -0.543 0.164 ----- 0.587 -0.592 -0.217 RESID 48 (S): 1.480 -0.114 ----- -0.297 -0.274 -0.362 RESID 49 (Q): 1.307 0.115 ----- 0.129 -0.865 0.158 RESID 50 (Q): -0.621 0.170 ----- 0.389 2.043 0.069 RESID 51 (Y): 1.079 0.200 ----- 0.335 -0.032 0.216 RESID 52 (L): -0.390 -0.026 ----- 1.116 1.489 0.483 RESID 53 (Y): 3.805 0.442 ----- -0.423 0.669 0.415 RESID 54 (W): -2.061 0.104 ----- -0.177 0.234 -0.130 RESID 55 (D): 0.048 0.040 ----- -0.220 2.306 -0.070 RESID 56 (G): -0.544 ----- ----- 0.505 ----- 0.319 RESID 57 (E): 1.720 0.153 ----- 0.571 0.090 0.206 RESID 58 (R): 0.886 -0.443 ----- 1.383 -0.006 0.132 RESID 59 (R): -1.297 0.316 ----- -0.041 -1.296 0.292 RESID 60 (T): -1.199 0.035 ----- 0.557 -1.602 0.098 RESID 61 (Y): 0.018 -0.142 ----- 0.688 0.473 -0.770 RESID 62 (V): 5.351 -0.007 ----- 0.833 0.169 0.400 RESID 63 (P): ----- -0.049 ----- 1.079 0.937 ----- RESID 64 (A): -1.511 0.020 ----- -0.749 1.069 0.221 RESID 65 (L): 2.358 0.355 ----- -1.817 1.000 0.154 RESID 66 (E): 1.175 0.318 ----- -0.703 2.028 0.032 RESID 67 (Q): 4.951 0.707 ----- -0.464 2.592 0.197 RESID 68 (S): 3.360 0.535 ----- 0.096 0.617 0.537 RESID 69 (A): -1.709 0.492 ----- -0.511 0.571 0.069 RESID 70 (D): -1.291 0.004 ----- 1.444 -0.901 0.215 RESID 71 (G): -2.103 ----- ----- -0.657 ----- -0.250 RESID 72 (H): -2.860 0.436 ----- -0.416 -0.874 0.056 RESID 73 (K): 3.451 0.133 ----- -0.532 1.085 0.821 RESID 74 (E): -1.879 0.447 ----- -2.351 0.349 -0.246 RESID 75 (T): 7.998 0.590 ----- -1.386 2.526 -0.117 RESID 76 (G): 0.269 ----- ----- -0.289 ----- 0.607 RESID 77 (A): -0.499 -0.104 ----- 0.072 -1.447 0.267 RESID 78 (P): ----- 0.214 ----- 0.585 ----- ----- RESID 79 (S): -4.872 -0.139 ----- -0.040 2.360 -0.339 RESID 80 (K): 0.451 -0.163 ----- 0.308 -1.182 0.172 RESID 81 (E): 1.076 0.081 ----- 0.216 2.013 0.282 RESID 82 (G): 1.446 ----- ----- -0.032 ----- 0.766 RESID 83 (K): 1.070 -0.037 ----- 1.035 0.943 -0.112 RESID 84 (E): 0.672 0.176 ----- -1.976 1.165 0.069 RESID 85 (K): 3.900 -0.050 ----- 1.140 1.327 0.402 RESID 86 (K): 2.715 0.306 ----- -0.720 3.087 0.550 RESID 87 (E): 4.536 0.380 ----- 1.517 3.832 -0.520 RESID 89 (H): ----- 0.356 ----- -2.276 -0.011 ----- RESID 90 (K): 3.221 -0.077 ----- 1.244 -1.203 0.770 RESID 91 (T): 8.684 -0.127 ----- 0.791 -0.170 0.129 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 79 Average Difference: -0.153 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 80 Average Difference: -0.141 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 86 Average Difference: -0.072 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 79 Average Difference: -0.429 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 79 Average Difference: -0.086 +/- 0.429 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (E): N 123.289 123.289 123.219 0.070 RESID 5 (E): HA 4.534 4.534 4.111 0.423 RESID 5 (E): CA 63.240 63.240 57.425 5.815 RESID 5 (E): CB 32.225 32.225 29.668 2.558 RESID 5 (E): H 8.538 8.538 8.724 -0.186 RESID 6 (S): N 115.506 115.506 113.363 2.143 RESID 6 (S): HA 4.552 4.552 3.504 1.048 RESID 6 (S): CA 58.231 58.231 57.837 0.394 RESID 6 (S): CB 64.028 64.028 62.189 1.839 RESID 6 (S): H 8.435 8.435 8.066 0.369 RESID 7 (Y): N 121.104 121.104 115.226 5.878 RESID 7 (Y): HA 4.742 4.742 4.026 0.716 RESID 7 (Y): CA 57.611 57.611 59.554 -1.943 RESID 7 (Y): CB 39.176 39.176 36.443 2.733 RESID 7 (Y): H 8.137 8.137 7.731 0.406 RESID 8 (S): N 116.875 116.875 114.227 2.648 RESID 8 (S): HA 4.539 4.539 4.112 0.427 RESID 8 (S): CA 58.327 58.327 59.954 -1.627 RESID 8 (S): CB 63.958 63.958 63.161 0.797 RESID 8 (S): H 8.364 8.364 8.416 -0.052 RESID 9 (Q): N 120.999 120.999 117.704 3.295 RESID 9 (Q): HA 4.443 4.443 4.508 -0.065 RESID 9 (Q): CA 56.678 56.678 54.760 1.918 RESID 9 (Q): CB 30.372 30.372 30.337 0.035 RESID 9 (Q): H 8.414 8.414 7.533 0.881 RESID 10 (Y): N 121.815 121.815 122.160 -0.345 RESID 10 (Y): HA 4.974 4.974 4.572 0.402 RESID 10 (Y): CA 56.383 56.383 58.064 -1.681 RESID 10 (Y): CB 40.009 40.009 37.530 2.479 RESID 10 (Y): H 8.549 8.549 8.392 0.157 RESID 11 (P): HA 4.616 4.616 4.483 0.133 RESID 11 (P): CA 61.999 61.999 62.568 -0.569 RESID 11 (P): CB 32.203 32.203 32.570 -0.367 RESID 12 (V): N 120.450 120.450 119.094 1.356 RESID 12 (V): HA 3.800 3.800 4.117 -0.317 RESID 12 (V): CA 60.457 60.457 60.049 0.408 RESID 12 (V): CB 32.251 32.251 32.014 0.237 RESID 12 (V): H 8.074 8.074 8.239 -0.165 RESID 13 (P): HA 4.018 4.018 4.387 -0.369 RESID 13 (P): CA 63.180 63.180 62.739 0.441 RESID 13 (P): CB 32.632 32.632 32.428 0.204 RESID 14 (D): N 120.579 120.579 118.416 2.163 RESID 14 (D): HA 4.711 4.711 4.559 0.152 RESID 14 (D): CA 52.074 52.074 53.044 -0.970 RESID 14 (D): CB 41.050 41.050 43.979 -2.929 RESID 14 (D): H 8.148 8.148 8.381 -0.233 RESID 15 (V): N 120.884 120.884 123.204 -2.320 RESID 15 (V): HA 2.170 2.170 1.702 0.468 RESID 15 (V): CA 62.769 62.769 63.008 -0.239 RESID 15 (V): CB 30.897 30.897 31.114 -0.217 RESID 15 (V): H 8.161 8.161 8.284 -0.123 RESID 16 (S): N 116.885 116.885 115.273 1.612 RESID 16 (S): HA 4.294 4.294 4.088 0.206 RESID 16 (S): CA 61.011 61.011 60.581 0.430 RESID 16 (S): CB 63.004 63.004 62.875 0.129 RESID 16 (S): H 8.139 8.139 8.263 -0.124 RESID 17 (T): N 110.397 110.397 113.685 -3.288 RESID 17 (T): HA 4.558 4.558 4.391 0.167 RESID 17 (T): CA 61.987 61.987 61.647 0.340 RESID 17 (T): CB 70.459 70.459 69.554 0.905 RESID 17 (T): H 7.549 7.549 7.231 0.318 RESID 18 (Y): N 120.956 120.956 121.119 -0.163 RESID 18 (Y): HA 5.168 5.168 4.761 0.407 RESID 18 (Y): CA 54.823 54.823 56.807 -1.984 RESID 18 (Y): CB 37.740 37.740 39.168 -1.428 RESID 18 (Y): H 7.365 7.365 7.406 -0.041 RESID 19 (Q): N 119.670 119.670 119.606 0.064 RESID 19 (Q): HA 5.052 5.052 4.807 0.245 RESID 19 (Q): CA 54.386 54.386 54.455 -0.069 RESID 19 (Q): CB 31.447 31.447 31.729 -0.282 RESID 19 (Q): H 9.372 9.372 8.784 0.588 RESID 20 (Y): N 126.395 126.395 126.769 -0.374 RESID 20 (Y): HA 4.102 4.102 4.565 -0.463 RESID 20 (Y): CA 59.374 59.374 58.589 0.785 RESID 20 (Y): CB 39.026 39.026 39.375 -0.349 RESID 20 (Y): H 9.433 9.433 8.981 0.452 RESID 21 (D): N 128.962 128.962 126.606 2.356 RESID 21 (D): HA 4.880 4.880 4.887 -0.007 RESID 21 (D): CA 52.333 52.333 53.134 -0.801 RESID 21 (D): CB 42.332 42.332 41.342 0.990 RESID 21 (D): H 8.128 8.128 8.326 -0.198 RESID 22 (E): N 124.636 124.636 124.025 0.611 RESID 22 (E): HA 3.798 3.798 3.668 0.130 RESID 22 (E): CA 58.633 58.633 58.815 -0.182 RESID 22 (E): CB 29.712 29.712 29.082 0.630 RESID 22 (E): H 8.768 8.768 8.677 0.091 RESID 23 (T): N 112.402 112.402 113.190 -0.788 RESID 23 (T): HA 4.045 4.045 4.104 -0.059 RESID 23 (T): CA 65.526 65.526 64.236 1.290 RESID 23 (T): CB 68.434 68.434 69.022 -0.588 RESID 23 (T): H 8.031 8.031 7.867 0.164 RESID 24 (S): N 113.712 113.712 113.198 0.514 RESID 24 (S): HA 4.327 4.327 4.617 -0.290 RESID 24 (S): CA 59.046 59.046 58.395 0.651 RESID 24 (S): CB 65.024 65.024 66.144 -1.120 RESID 24 (S): H 7.503 7.503 7.791 -0.288 RESID 25 (G): N 111.227 111.227 109.493 1.734 RESID 25 (G): CA 45.627 45.627 45.325 0.302 RESID 25 (G): H 8.304 8.304 8.092 0.212 RESID 26 (Y): N 117.907 117.907 119.084 -1.177 RESID 26 (Y): HA 5.387 5.387 4.768 0.619 RESID 26 (Y): CA 55.006 55.006 57.805 -2.799 RESID 26 (Y): CB 40.743 40.743 41.596 -0.853 RESID 26 (Y): H 7.951 7.951 7.121 0.830 RESID 27 (Y): N 116.474 116.474 116.021 0.453 RESID 27 (Y): HA 5.358 5.358 5.545 -0.187 RESID 27 (Y): CA 58.243 58.243 56.531 1.712 RESID 27 (Y): CB 41.412 41.412 42.537 -1.125 RESID 27 (Y): H 9.253 9.253 9.450 -0.197 RESID 28 (Y): N 122.756 122.756 122.391 0.365 RESID 28 (Y): HA 4.778 4.778 4.569 0.209 RESID 28 (Y): CA 56.983 56.983 55.600 1.383 RESID 28 (Y): CB 41.995 41.995 42.586 -0.591 RESID 28 (Y): H 9.686 9.686 9.542 0.144 RESID 29 (D): N 125.994 125.994 126.155 -0.161 RESID 29 (D): HA 4.752 4.752 4.753 -0.001 RESID 29 (D): CA 49.202 49.202 49.647 -0.445 RESID 29 (D): CB 42.165 42.165 41.522 0.643 RESID 29 (D): H 7.954 7.954 8.005 -0.051 RESID 30 (P): HA 4.070 4.070 3.909 0.161 RESID 30 (P): CA 63.608 63.608 64.410 -0.802 RESID 30 (P): CB 32.592 32.592 31.687 0.905 RESID 31 (Q): N 115.244 115.244 117.766 -2.522 RESID 31 (Q): HA 4.232 4.232 4.124 0.108 RESID 31 (Q): CA 58.517 58.517 57.978 0.538 RESID 31 (Q): CB 29.305 29.305 29.634 -0.329 RESID 31 (Q): H 7.989 7.989 8.228 -0.239 RESID 32 (T): N 104.641 104.641 104.975 -0.334 RESID 32 (T): HA 4.332 4.332 4.528 -0.196 RESID 32 (T): CA 61.768 61.768 61.875 -0.107 RESID 32 (T): CB 71.212 71.212 71.936 -0.724 RESID 32 (T): H 6.765 6.765 8.155 -1.390 RESID 33 (G): N 111.318 111.318 111.148 0.170 RESID 33 (G): CA 45.527 45.527 45.276 0.251 RESID 33 (G): H 8.439 8.439 8.239 0.200 RESID 34 (L): N 118.537 118.537 119.501 -0.964 RESID 34 (L): HA 4.601 4.601 4.516 0.085 RESID 34 (L): CA 54.021 54.021 54.618 -0.597 RESID 34 (L): CB 44.529 44.529 42.589 1.940 RESID 34 (L): H 7.422 7.422 7.126 0.296 RESID 35 (Y): N 116.166 116.166 116.731 -0.565 RESID 35 (Y): HA 5.522 5.522 5.295 0.227 RESID 35 (Y): CA 57.246 57.246 57.149 0.097 RESID 35 (Y): CB 40.876 40.876 41.521 -0.645 RESID 35 (Y): H 8.692 8.692 8.811 -0.119 RESID 36 (Y): N 121.442 121.442 121.345 0.097 RESID 36 (Y): HA 4.956 4.956 4.609 0.347 RESID 36 (Y): CA 56.977 56.977 56.712 0.265 RESID 36 (Y): CB 42.714 42.714 43.201 -0.487 RESID 36 (Y): H 9.745 9.745 9.606 0.139 RESID 37 (D): N 127.129 127.129 123.071 4.058 RESID 37 (D): HA 5.241 5.241 5.255 -0.014 RESID 37 (D): CA 49.282 49.282 49.764 -0.482 RESID 37 (D): CB 42.859 42.859 44.441 -1.581 RESID 37 (D): H 8.029 8.029 7.274 0.755 RESID 38 (P): HA 4.079 4.079 4.400 -0.321 RESID 38 (P): CA 63.729 63.729 64.681 -0.952 RESID 38 (P): CB 32.488 32.488 32.282 0.206 RESID 39 (N): N 115.838 115.838 115.035 0.803 RESID 39 (N): HA 4.678 4.678 4.786 -0.108 RESID 39 (N): CA 55.719 55.719 53.643 2.076 RESID 39 (N): CB 38.987 38.987 40.875 -1.888 RESID 39 (N): H 8.232 8.232 8.287 -0.055 RESID 40 (S): N 112.476 112.476 116.165 -3.689 RESID 40 (S): HA 4.346 4.346 4.734 -0.388 RESID 40 (S): CA 58.832 58.832 56.364 2.468 RESID 40 (S): CB 64.576 64.576 63.122 1.454 RESID 40 (S): H 7.371 7.371 7.674 -0.303 RESID 41 (Q): N 114.329 114.329 124.498 -10.169 RESID 41 (Q): HA 3.780 3.780 3.486 0.294 RESID 41 (Q): CA 58.162 58.162 56.567 1.595 RESID 41 (Q): CB 25.977 25.977 28.157 -2.179 RESID 41 (Q): H 8.203 8.203 8.325 -0.122 RESID 42 (Y): N 115.202 115.202 119.692 -4.490 RESID 42 (Y): HA 5.521 5.521 4.729 0.792 RESID 42 (Y): CA 56.636 56.636 57.753 -1.117 RESID 42 (Y): CB 40.381 40.381 36.407 3.974 RESID 42 (Y): H 7.621 7.621 7.001 0.620 RESID 43 (Y): N 118.608 118.608 124.691 -6.083 RESID 43 (Y): HA 5.695 5.695 4.507 1.188 RESID 43 (Y): CA 57.321 57.321 59.562 -2.241 RESID 43 (Y): CB 41.858 41.858 39.077 2.781 RESID 43 (Y): H 9.724 9.724 8.706 1.018 RESID 44 (Y): N 121.727 121.727 124.242 -2.515 RESID 44 (Y): HA 5.182 5.182 4.728 0.454 RESID 44 (Y): CA 56.548 56.548 56.641 -0.093 RESID 44 (Y): CB 42.263 42.263 39.505 2.758 RESID 44 (Y): H 9.594 9.594 9.091 0.503 RESID 45 (N): N 125.423 125.423 127.418 -1.995 RESID 45 (N): HA 5.005 5.005 4.631 0.374 RESID 45 (N): CA 50.920 50.920 51.136 -0.217 RESID 45 (N): CB 39.271 39.271 38.041 1.230 RESID 45 (N): H 8.244 8.244 8.691 -0.447 RESID 46 (A): N 126.039 126.039 127.508 -1.469 RESID 46 (A): HA 3.777 3.777 3.680 0.097 RESID 46 (A): CA 53.773 53.773 54.762 -0.989 RESID 46 (A): CB 19.155 19.155 18.695 0.460 RESID 46 (A): H 8.974 8.974 7.570 1.404 RESID 47 (Q): N 116.850 116.850 116.439 0.411 RESID 47 (Q): HA 4.294 4.294 4.101 0.193 RESID 47 (Q): CA 58.628 58.628 58.000 0.628 RESID 47 (Q): CB 28.523 28.523 28.735 -0.212 RESID 47 (Q): H 8.349 8.349 8.228 0.121 RESID 48 (S): N 111.872 111.872 111.339 0.533 RESID 48 (S): HA 4.474 4.474 4.573 -0.099 RESID 48 (S): CA 57.580 57.580 58.593 -1.013 RESID 48 (S): CB 64.262 64.262 64.923 -0.661 RESID 48 (S): H 7.544 7.544 7.441 0.103 RESID 49 (Q): N 118.063 118.063 117.125 0.938 RESID 49 (Q): HA 3.721 3.721 3.836 -0.115 RESID 49 (Q): CA 57.175 57.175 56.961 0.214 RESID 49 (Q): CB 25.933 25.933 26.204 -0.271 RESID 49 (Q): H 7.969 7.969 7.966 0.003 RESID 50 (Q): N 116.254 116.254 114.818 1.436 RESID 50 (Q): HA 4.819 4.819 4.829 -0.010 RESID 50 (Q): CA 54.501 54.501 53.255 1.246 RESID 50 (Q): CB 33.410 33.410 32.040 1.370 RESID 50 (Q): H 7.180 7.180 7.787 -0.607 RESID 51 (Y): N 121.463 121.463 118.566 2.897 RESID 51 (Y): HA 5.680 5.680 5.896 -0.216 RESID 51 (Y): CA 58.170 58.170 56.960 1.210 RESID 51 (Y): CB 40.066 40.066 40.934 -0.867 RESID 51 (Y): H 8.931 8.931 8.788 0.143 RESID 52 (L): N 122.429 122.429 119.555 2.874 RESID 52 (L): HA 5.548 5.548 5.248 0.300 RESID 52 (L): CA 54.433 54.433 53.636 0.797 RESID 52 (L): CB 48.049 48.049 46.792 1.257 RESID 52 (L): H 9.726 9.726 9.031 0.695 RESID 53 (Y): N 117.639 117.639 114.531 3.108 RESID 53 (Y): HA 5.877 5.877 5.465 0.412 RESID 53 (Y): CA 55.717 55.717 55.135 0.582 RESID 53 (Y): CB 42.127 42.127 41.311 0.816 RESID 53 (Y): H 9.533 9.533 9.053 0.480 RESID 54 (W): N 122.206 122.206 122.024 0.182 RESID 54 (W): HA 4.506 4.506 5.028 -0.522 RESID 54 (W): CA 56.813 56.813 55.959 0.854 RESID 54 (W): CB 30.348 30.348 32.061 -1.713 RESID 54 (W): H 9.253 9.253 8.805 0.448 RESID 55 (D): N 128.978 128.978 125.454 3.524 RESID 55 (D): HA 4.695 4.695 4.677 0.018 RESID 55 (D): CA 51.883 51.883 52.525 -0.642 RESID 55 (D): CB 42.843 42.843 42.988 -0.145 RESID 55 (D): H 8.031 8.031 7.923 0.108 RESID 56 (G): N 111.521 111.521 112.624 -1.103 RESID 56 (G): CA 46.775 46.775 46.174 0.601 RESID 56 (G): H 8.548 8.548 8.594 -0.046 RESID 57 (E): N 120.202 120.202 120.693 -0.491 RESID 57 (E): HA 4.293 4.293 4.099 0.194 RESID 57 (E): CA 58.318 58.318 59.048 -0.730 RESID 57 (E): CB 29.883 29.883 29.715 0.168 RESID 57 (E): H 8.188 8.188 7.683 0.505 RESID 58 (R): N 116.912 116.912 116.615 0.297 RESID 58 (R): HA 4.131 4.131 4.327 -0.196 RESID 58 (R): CA 56.442 56.442 55.353 1.089 RESID 58 (R): CB 31.887 31.887 30.849 1.038 RESID 58 (R): H 7.636 7.636 8.267 -0.631 RESID 59 (R): N 116.563 116.563 116.749 -0.186 RESID 59 (R): HA 3.237 3.237 3.486 -0.249 RESID 59 (R): CA 56.732 56.732 56.815 -0.083 RESID 59 (R): CB 26.634 26.634 27.146 -0.512 RESID 59 (R): H 7.878 7.878 7.498 0.380 RESID 60 (T): N 109.170 109.170 110.927 -1.757 RESID 60 (T): HA 4.516 4.516 4.377 0.139 RESID 60 (T): CA 60.050 60.050 59.369 0.681 RESID 60 (T): CB 69.758 69.758 71.421 -1.663 RESID 60 (T): H 6.591 6.591 7.277 -0.686 RESID 61 (Y): N 120.491 120.491 121.350 -0.859 RESID 61 (Y): HA 5.075 5.075 5.063 0.012 RESID 61 (Y): CA 57.393 57.393 56.358 1.035 RESID 61 (Y): CB 40.381 40.381 39.264 1.117 RESID 61 (Y): H 7.474 7.474 8.225 -0.751 RESID 62 (V): N 123.115 123.115 118.493 4.622 RESID 62 (V): HA 4.644 4.644 4.657 -0.013 RESID 62 (V): CA 58.610 58.610 57.396 1.214 RESID 62 (V): CB 34.418 34.418 33.677 0.741 RESID 62 (V): H 9.176 9.176 7.894 1.282 RESID 63 (P): HA 4.764 4.764 4.670 0.094 RESID 63 (P): CA 63.641 63.641 62.559 1.082 RESID 63 (P): CB 32.558 32.558 31.736 0.822 RESID 64 (A): N 126.032 126.032 127.178 -1.146 RESID 64 (A): HA 4.645 4.645 4.350 0.295 RESID 64 (A): CA 52.126 52.126 52.967 -0.841 RESID 64 (A): CB 19.752 19.752 18.922 0.830 RESID 64 (A): H 8.708 8.708 8.678 0.030 RESID 65 (L): N 120.884 120.884 120.593 0.291 RESID 65 (L): HA 4.491 4.491 4.028 0.463 RESID 65 (L): CA 55.656 55.656 57.032 -1.376 RESID 65 (L): CB 42.638 42.638 41.918 0.720 RESID 65 (L): H 8.469 8.469 7.710 0.759 RESID 66 (E): N 115.912 115.912 116.883 -0.971 RESID 66 (E): HA 4.546 4.546 4.152 0.394 RESID 66 (E): CA 55.780 55.780 57.057 -1.277 RESID 66 (E): CB 33.027 33.027 29.755 3.272 RESID 66 (E): H 8.328 8.328 8.477 -0.149 RESID 67 (Q): N 120.380 120.380 116.905 3.475 RESID 67 (Q): HA 4.482 4.482 4.251 0.231 RESID 67 (Q): CA 55.771 55.771 56.587 -0.816 RESID 67 (Q): CB 29.740 29.740 27.932 1.808 RESID 67 (Q): H 8.478 8.478 8.415 0.062 RESID 68 (S): N 116.287 116.287 113.204 3.083 RESID 68 (S): HA 4.575 4.575 4.696 -0.121 RESID 68 (S): CA 58.309 58.309 57.597 0.712 RESID 68 (S): CB 64.119 64.119 64.923 -0.804 RESID 68 (S): H 8.370 8.370 7.916 0.454 RESID 69 (A): N 125.968 125.968 127.462 -1.494 RESID 69 (A): HA 4.443 4.443 4.062 0.381 RESID 69 (A): CA 52.982 52.982 52.729 0.253 RESID 69 (A): CB 19.365 19.365 18.880 0.485 RESID 69 (A): H 8.533 8.533 8.448 0.085 RESID 70 (D): N 118.262 118.262 121.484 -3.222 RESID 70 (D): HA 4.682 4.682 4.777 -0.095 RESID 70 (D): CA 54.469 54.469 54.128 0.341 RESID 70 (D): CB 41.379 41.379 39.563 1.816 RESID 70 (D): H 8.300 8.300 8.582 -0.282 RESID 71 (G): N 108.495 108.495 109.024 -0.529 RESID 71 (G): CA 45.822 45.822 45.332 0.490 RESID 71 (G): H 8.291 8.291 8.024 0.267 RESID 72 (H): N 118.240 118.240 117.099 1.141 RESID 72 (H): HA 4.767 4.767 4.432 0.335 RESID 72 (H): CA 55.846 55.846 57.247 -1.401 RESID 72 (H): CB 29.363 29.363 29.193 0.170 RESID 72 (H): H 8.354 8.354 8.750 -0.396 RESID 73 (K): N 121.591 121.591 119.819 1.772 RESID 73 (K): HA 4.443 4.443 4.649 -0.206 RESID 73 (K): CA 56.601 56.601 55.269 1.332 RESID 73 (K): CB 33.133 33.133 33.612 -0.479 RESID 73 (K): H 8.457 8.457 7.810 0.647 RESID 74 (E): N 122.169 122.169 119.805 2.364 RESID 74 (E): HA 4.494 4.494 4.551 -0.057 RESID 74 (E): CA 56.565 56.565 55.640 0.925 RESID 74 (E): CB 30.327 30.327 31.101 -0.774 RESID 74 (E): H 8.669 8.669 8.493 0.176 RESID 75 (T): N 114.560 114.560 113.971 0.589 RESID 75 (T): HA 4.463 4.463 4.163 0.300 RESID 75 (T): CA 61.998 61.998 63.531 -1.533 RESID 75 (T): CB 69.901 69.901 69.220 0.681 RESID 75 (T): H 8.313 8.313 8.190 0.123 RESID 76 (G): N 110.986 110.986 109.387 1.599 RESID 76 (G): CA 45.394 45.394 44.838 0.556 RESID 76 (G): H 8.493 8.493 7.765 0.728 RESID 77 (A): N 123.316 123.316 124.006 -0.690 RESID 77 (A): HA 4.634 4.634 4.569 0.065 RESID 77 (A): CA 50.611 50.611 50.722 -0.111 RESID 77 (A): CB 18.471 18.471 20.260 -1.789 RESID 77 (A): H 8.025 8.025 8.163 -0.138 RESID 78 (P): HA 4.728 4.728 4.659 0.069 RESID 78 (P): CA 62.969 62.969 62.515 0.454 RESID 79 (S): N 116.876 116.876 113.842 3.034 RESID 79 (S): HA 4.543 4.543 3.953 0.590 RESID 79 (S): CA 58.548 58.548 60.965 -2.417 RESID 79 (S): CB 63.972 63.972 62.072 1.900 RESID 79 (S): H 8.627 8.627 8.553 0.074 RESID 80 (K): N 122.282 122.282 121.686 0.596 RESID 80 (K): HA 4.397 4.397 4.110 0.287 RESID 80 (K): CA 56.628 56.628 57.494 -0.866 RESID 80 (K): CB 33.268 33.268 31.929 1.339 RESID 80 (K): H 8.359 8.359 8.067 0.292 RESID 81 (E): N 121.390 121.390 117.044 4.346 RESID 81 (E): HA 4.387 4.387 4.436 -0.049 RESID 81 (E): CA 56.773 56.773 56.456 0.317 RESID 81 (E): CB 30.374 30.374 31.907 -1.534 RESID 81 (E): H 8.521 8.521 8.145 0.376 RESID 82 (G): N 109.657 109.657 108.531 1.126 RESID 82 (G): CA 45.733 45.733 46.111 -0.378 RESID 82 (G): H 8.491 8.491 8.424 0.068 RESID 83 (K): N 120.424 120.424 122.291 -1.867 RESID 83 (K): HA 4.395 4.395 4.194 0.201 RESID 83 (K): CA 56.900 56.900 56.879 0.021 RESID 83 (K): CB 33.222 33.222 31.775 1.447 RESID 83 (K): H 8.237 8.237 8.453 -0.216 RESID 84 (E): N 120.758 120.758 121.404 -0.646 RESID 84 (E): HA 4.378 4.378 3.915 0.463 RESID 84 (E): CA 56.735 56.735 59.803 -3.068 RESID 84 (E): CB 30.602 30.602 29.586 1.016 RESID 84 (E): H 8.571 8.571 8.010 0.561 RESID 85 (K): N 122.155 122.155 115.281 6.874 RESID 85 (K): HA 4.411 4.411 4.261 0.150 RESID 85 (K): CA 56.321 56.321 56.885 -0.564 RESID 85 (K): CB 33.193 33.193 32.721 0.472 RESID 85 (K): H 8.558 8.558 8.456 0.102 RESID 86 (K): N 122.185 122.185 115.816 6.369 RESID 86 (K): HA 4.372 4.372 4.502 -0.130 RESID 86 (K): CA 56.669 56.669 55.568 1.101 RESID 86 (K): CB 33.268 33.268 32.613 0.655 RESID 86 (K): H 8.397 8.397 7.720 0.677 RESID 87 (E): N 124.443 124.443 121.989 2.454 RESID 87 (E): HA 4.524 4.524 4.098 0.426 RESID 87 (E): CA 58.257 58.257 58.681 -0.424 RESID 87 (E): CB 33.559 33.559 30.212 3.347 RESID 87 (E): H 8.175 8.175 7.877 0.298 RESID 89 (H): HA 4.787 4.787 4.550 0.237 RESID 89 (H): CA 55.754 55.754 55.440 0.314 RESID 89 (H): CB 30.327 30.327 30.654 -0.327 RESID 90 (K): N 122.178 122.178 120.981 1.197 RESID 90 (K): HA 4.397 4.397 4.460 -0.063 RESID 90 (K): CA 56.597 56.597 55.167 1.430 RESID 90 (K): CB 33.222 33.222 33.537 -0.315 RESID 90 (K): H 8.335 8.335 8.394 -0.059 RESID 91 (T): N 121.268 121.268 115.642 5.626 RESID 91 (T): HA 4.453 4.453 4.266 0.187 RESID 91 (T): CA 61.956 61.956 62.212 -0.256 RESID 91 (T): CB 69.916 69.916 68.622 1.294 RESID 91 (T): H 8.047 8.047 8.126 -0.079 N HA C CA CB H RESID 6 (S): 2.143 1.048 ----- 0.394 1.839 0.369 RESID 7 (Y): 5.878 0.716 ----- -1.943 2.733 0.406 RESID 8 (S): 2.648 0.427 ----- -1.627 0.797 -0.052 RESID 9 (Q): 3.295 -0.065 ----- 1.918 0.035 0.881 RESID 10 (Y): -0.345 0.402 ----- -1.681 2.479 0.157 RESID 11 (P): ----- 0.133 ----- -0.569 -0.367 ----- RESID 12 (V): 1.356 -0.317 ----- 0.408 0.237 -0.165 RESID 13 (P): ----- -0.369 ----- 0.441 0.204 ----- RESID 14 (D): 2.163 0.152 ----- -0.970 -2.929 -0.233 RESID 15 (V): -2.320 0.468 ----- -0.239 -0.217 -0.123 RESID 16 (S): 1.612 0.206 ----- 0.430 0.129 -0.124 RESID 17 (T): -3.288 0.167 ----- 0.340 0.905 0.318 RESID 18 (Y): -0.163 0.407 ----- -1.984 -1.428 -0.041 RESID 19 (Q): 0.064 0.245 ----- -0.069 -0.282 0.588 RESID 20 (Y): -0.374 -0.463 ----- 0.785 -0.349 0.452 RESID 21 (D): 2.356 -0.007 ----- -0.801 0.990 -0.198 RESID 22 (E): 0.611 0.130 ----- -0.182 0.630 0.091 RESID 23 (T): -0.788 -0.059 ----- 1.290 -0.588 0.164 RESID 24 (S): 0.514 -0.290 ----- 0.651 -1.120 -0.288 RESID 25 (G): 1.734 ----- ----- 0.302 ----- 0.212 RESID 26 (Y): -1.177 0.619 ----- -2.799 -0.853 0.830 RESID 27 (Y): 0.453 -0.187 ----- 1.712 -1.125 -0.197 RESID 28 (Y): 0.365 0.209 ----- 1.383 -0.591 0.144 RESID 29 (D): -0.161 -0.001 ----- -0.445 0.643 -0.051 RESID 30 (P): ----- 0.161 ----- -0.802 0.905 ----- RESID 31 (Q): -2.522 0.108 ----- 0.538 -0.329 -0.239 RESID 32 (T): -0.334 -0.196 ----- -0.107 -0.724 -1.390 RESID 33 (G): 0.170 ----- ----- 0.251 ----- 0.200 RESID 34 (L): -0.964 0.085 ----- -0.597 1.940 0.296 RESID 35 (Y): -0.565 0.227 ----- 0.097 -0.645 -0.119 RESID 36 (Y): 0.097 0.347 ----- 0.265 -0.487 0.139 RESID 37 (D): 4.058 -0.014 ----- -0.482 -1.581 0.755 RESID 38 (P): ----- -0.321 ----- -0.952 0.206 ----- RESID 39 (N): 0.803 -0.108 ----- 2.076 -1.888 -0.055 RESID 40 (S): -3.689 -0.388 ----- 2.468 1.454 -0.303 RESID 41 (Q): -10.169 0.294 ----- 1.595 -2.179 -0.122 RESID 42 (Y): -4.490 0.792 ----- -1.117 3.974 0.620 RESID 43 (Y): -6.083 1.188 ----- -2.241 2.781 1.018 RESID 44 (Y): -2.515 0.454 ----- -0.093 2.758 0.503 RESID 45 (N): -1.995 0.374 ----- -0.217 1.230 -0.447 RESID 46 (A): -1.469 0.097 ----- -0.989 0.460 1.404 RESID 47 (Q): 0.411 0.193 ----- 0.628 -0.212 0.121 RESID 48 (S): 0.533 -0.099 ----- -1.013 -0.661 0.103 RESID 49 (Q): 0.938 -0.115 ----- 0.214 -0.271 0.003 RESID 50 (Q): 1.436 -0.010 ----- 1.246 1.370 -0.607 RESID 51 (Y): 2.897 -0.216 ----- 1.210 -0.867 0.143 RESID 52 (L): 2.874 0.300 ----- 0.797 1.257 0.695 RESID 53 (Y): 3.108 0.412 ----- 0.582 0.816 0.480 RESID 54 (W): 0.182 -0.522 ----- 0.854 -1.713 0.448 RESID 55 (D): 3.524 0.018 ----- -0.642 -0.145 0.108 RESID 56 (G): -1.103 ----- ----- 0.601 ----- -0.046 RESID 57 (E): -0.491 0.194 ----- -0.730 0.168 0.505 RESID 58 (R): 0.297 -0.196 ----- 1.089 1.038 -0.631 RESID 59 (R): -0.186 -0.249 ----- -0.083 -0.512 0.380 RESID 60 (T): -1.757 0.139 ----- 0.681 -1.663 -0.686 RESID 61 (Y): -0.859 0.012 ----- 1.035 1.117 -0.751 RESID 62 (V): 4.622 -0.013 ----- 1.214 0.741 1.282 RESID 63 (P): ----- 0.094 ----- 1.082 0.822 ----- RESID 64 (A): -1.146 0.295 ----- -0.841 0.830 0.030 RESID 65 (L): 0.291 0.463 ----- -1.376 0.720 0.759 RESID 66 (E): -0.971 0.394 ----- -1.277 3.272 -0.149 RESID 67 (Q): 3.475 0.231 ----- -0.816 1.808 0.062 RESID 68 (S): 3.083 -0.121 ----- 0.712 -0.804 0.454 RESID 69 (A): -1.494 0.381 ----- 0.253 0.485 0.085 RESID 70 (D): -3.222 -0.095 ----- 0.341 1.816 -0.282 RESID 71 (G): -0.529 ----- ----- 0.490 ----- 0.267 RESID 72 (H): 1.141 0.335 ----- -1.401 0.170 -0.396 RESID 73 (K): 1.772 -0.206 ----- 1.332 -0.479 0.647 RESID 74 (E): 2.364 -0.057 ----- 0.925 -0.774 0.176 RESID 75 (T): 0.589 0.300 ----- -1.533 0.681 0.123 RESID 76 (G): 1.599 ----- ----- 0.556 ----- 0.728 RESID 77 (A): -0.690 0.065 ----- -0.111 -1.789 -0.138 RESID 78 (P): ----- 0.069 ----- 0.454 ----- ----- RESID 79 (S): 3.034 0.590 ----- -2.417 1.900 0.074 RESID 80 (K): 0.596 0.287 ----- -0.866 1.339 0.292 RESID 81 (E): 4.346 -0.049 ----- 0.317 -1.534 0.376 RESID 82 (G): 1.126 ----- ----- -0.378 ----- 0.068 RESID 83 (K): -1.867 0.201 ----- 0.021 1.447 -0.216 RESID 84 (E): -0.646 0.463 ----- -3.068 1.016 0.561 RESID 85 (K): 6.874 0.150 ----- -0.564 0.472 0.102 RESID 86 (K): 6.369 -0.130 ----- 1.101 0.655 0.677 RESID 87 (E): 2.454 0.426 ----- -0.424 3.347 0.298 RESID 89 (H): ----- 0.237 ----- 0.314 -0.327 ----- RESID 90 (K): 1.197 -0.063 ----- 1.430 -0.315 -0.059 RESID 91 (T): 5.626 0.187 ----- -0.256 1.294 -0.079 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 79 Average Difference: -0.491 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 80 Average Difference: -0.142 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 86 Average Difference: -0.046 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 79 Average Difference: -0.364 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 79 Average Difference: -0.142 +/- 0.454 ppm