For BMRB entry 18817: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.773 -3.746 RESID 2 (S): CA 56.474 56.474 57.023 -0.549 RESID 2 (S): CB 63.484 63.484 63.614 -0.130 RESID 3 (T): N 119.004 119.004 118.046 0.958 RESID 3 (T): C 175.867 175.867 175.564 0.303 RESID 3 (T): CA 65.068 65.068 64.704 0.364 RESID 3 (T): CB 68.441 68.441 69.151 -0.710 RESID 3 (T): H 8.964 8.964 8.726 0.238 RESID 4 (L): N 121.518 121.518 121.381 0.137 RESID 4 (L): C 178.886 178.886 178.816 0.070 RESID 4 (L): CA 57.246 57.246 58.151 -0.905 RESID 4 (L): CB 40.645 40.645 41.364 -0.719 RESID 4 (L): H 8.487 8.487 7.804 0.683 RESID 5 (S): N 117.162 117.162 114.620 2.542 RESID 5 (S): C 176.676 176.676 177.092 -0.416 RESID 5 (S): CA 60.827 60.827 61.016 -0.189 RESID 5 (S): CB 61.776 61.776 63.454 -1.678 RESID 5 (S): H 8.289 8.289 8.316 -0.027 RESID 6 (N): N 122.387 122.387 122.145 0.242 RESID 6 (N): HA 4.230 4.230 4.523 -0.293 RESID 6 (N): C 177.833 177.833 177.541 0.292 RESID 6 (N): CA 55.400 55.400 55.807 -0.407 RESID 6 (N): CB 37.348 37.348 38.489 -1.141 RESID 6 (N): H 8.160 8.160 7.583 0.577 RESID 7 (F): N 121.724 121.724 121.435 0.289 RESID 7 (F): C 177.171 177.171 176.173 0.998 RESID 7 (F): CA 60.731 60.731 60.181 0.550 RESID 7 (F): CB 38.693 38.693 39.620 -0.927 RESID 7 (F): H 8.254 8.254 8.786 -0.532 RESID 8 (T): N 113.736 113.736 115.377 -1.641 RESID 8 (T): HA 4.278 4.278 3.621 0.657 RESID 8 (T): C 176.016 176.016 176.694 -0.678 RESID 8 (T): CA 66.400 66.400 66.256 0.144 RESID 8 (T): CB 67.084 67.084 68.219 -1.135 RESID 8 (T): H 8.399 8.399 8.100 0.299 RESID 9 (Q): N 121.349 121.349 119.501 1.848 RESID 9 (Q): C 178.464 178.464 178.317 0.147 RESID 9 (Q): CA 58.448 58.448 58.712 -0.265 RESID 9 (Q): CB 27.564 27.564 28.326 -0.762 RESID 9 (Q): H 7.942 7.942 7.848 0.094 RESID 10 (T): N 117.451 117.451 116.573 0.878 RESID 10 (T): HA 4.278 4.278 4.041 0.237 RESID 10 (T): C 176.380 176.380 175.953 0.427 RESID 10 (T): CA 66.353 66.353 65.910 0.442 RESID 10 (T): CB 67.910 67.910 68.593 -0.683 RESID 10 (T): H 7.767 7.767 7.447 0.320 RESID 11 (L): N 121.448 121.448 122.691 -1.243 RESID 11 (L): C 178.255 178.255 177.509 0.746 RESID 11 (L): CA 57.614 57.614 58.363 -0.749 RESID 11 (L): CB 40.574 40.574 41.592 -1.018 RESID 11 (L): H 7.958 7.958 7.794 0.164 RESID 12 (E): N 117.911 117.911 118.547 -0.636 RESID 12 (E): C 177.809 177.809 178.630 -0.821 RESID 12 (E): CA 59.675 59.675 60.028 -0.353 RESID 12 (E): CB 27.358 27.358 29.117 -1.759 RESID 12 (E): H 8.206 8.206 8.002 0.204 RESID 13 (D): C 178.880 178.880 178.795 0.085 RESID 13 (D): CA 58.468 58.468 57.673 0.795 RESID 13 (D): CB 40.613 40.613 40.618 -0.005 RESID 14 (V): N 118.703 118.703 120.516 -1.813 RESID 14 (V): C 177.885 177.885 178.081 -0.196 RESID 14 (V): CA 66.212 66.212 66.546 -0.334 RESID 14 (V): CB 30.614 30.614 31.656 -1.042 RESID 14 (V): H 8.943 8.943 7.658 1.285 RESID 15 (F): N 118.897 118.897 120.000 -1.103 RESID 15 (F): C 177.542 177.542 178.221 -0.679 RESID 15 (F): CA 61.165 61.165 61.844 -0.679 RESID 15 (F): CB 37.723 37.723 38.145 -0.422 RESID 15 (F): H 8.379 8.379 9.195 -0.816 RESID 16 (R): N 119.285 119.285 119.608 -0.323 RESID 16 (R): C 177.852 177.852 178.463 -0.611 RESID 16 (R): CA 59.972 59.972 60.281 -0.309 RESID 16 (R): CB 29.491 29.491 30.081 -0.590 RESID 16 (R): H 8.455 8.455 8.134 0.321 RESID 17 (R): N 117.721 117.721 119.692 -1.971 RESID 17 (R): C 179.606 179.606 178.990 0.616 RESID 17 (R): CA 58.965 58.965 59.405 -0.440 RESID 17 (R): CB 29.220 29.220 30.129 -0.909 RESID 17 (R): H 7.816 7.816 7.544 0.272 RESID 18 (I): N 121.097 121.097 120.768 0.329 RESID 18 (I): C 177.115 177.115 177.613 -0.498 RESID 18 (I): CA 64.570 64.570 64.704 -0.134 RESID 18 (I): CB 37.150 37.150 38.091 -0.941 RESID 18 (I): H 8.180 8.180 8.657 -0.477 RESID 19 (F): N 120.545 120.545 121.373 -0.828 RESID 19 (F): C 177.154 177.154 177.261 -0.107 RESID 19 (F): CA 61.665 61.665 62.609 -0.944 RESID 19 (F): CB 38.609 38.609 39.395 -0.786 RESID 19 (F): H 8.407 8.407 8.499 -0.092 RESID 20 (I): N 118.206 118.206 119.054 -0.848 RESID 20 (I): C 177.915 177.915 178.196 -0.281 RESID 20 (I): CA 63.965 63.965 65.472 -1.507 RESID 20 (I): CB 36.828 36.828 37.947 -1.119 RESID 20 (I): H 8.350 8.350 8.560 -0.210 RESID 21 (T): N 116.423 116.423 116.559 -0.136 RESID 21 (T): C 176.419 176.419 176.081 0.338 RESID 21 (T): CA 66.069 66.069 66.935 -0.866 RESID 21 (T): CB 68.168 68.168 68.919 -0.751 RESID 21 (T): H 7.692 7.692 8.216 -0.524 RESID 22 (Y): N 121.108 121.108 123.570 -2.462 RESID 22 (Y): C 177.398 177.398 176.820 0.578 RESID 22 (Y): CA 60.953 60.953 61.748 -0.795 RESID 22 (Y): CB 37.643 37.643 38.212 -0.569 RESID 22 (Y): H 8.028 8.028 8.619 -0.591 RESID 23 (M): N 118.337 118.337 116.028 2.309 RESID 23 (M): C 178.156 178.156 178.569 -0.413 RESID 23 (M): CA 57.078 57.078 57.372 -0.294 RESID 23 (M): CB 30.583 30.583 31.257 -0.674 RESID 23 (M): H 8.135 8.135 8.474 -0.339 RESID 24 (D): N 118.883 118.883 121.363 -2.480 RESID 24 (D): C 177.682 177.682 178.936 -1.254 RESID 24 (D): CA 56.222 56.222 56.861 -0.639 RESID 24 (D): CB 39.820 39.820 41.125 -1.305 RESID 24 (D): H 8.208 8.208 7.770 0.438 RESID 25 (N): N 116.989 116.989 119.836 -2.847 RESID 25 (N): C 176.452 176.452 177.446 -0.994 RESID 25 (N): CA 54.859 54.859 55.726 -0.867 RESID 25 (N): CB 38.679 38.679 38.515 0.164 RESID 25 (N): H 7.746 7.746 8.353 -0.607 RESID 26 (W): N 120.811 120.811 120.665 0.146 RESID 26 (W): C 177.694 177.694 177.858 -0.164 RESID 26 (W): CA 58.922 58.922 61.638 -2.716 RESID 26 (W): CB 28.772 28.772 29.267 -0.495 RESID 26 (W): H 7.951 7.951 7.771 0.180 RESID 27 (R): N 119.926 119.926 117.044 2.882 RESID 27 (R): C 177.355 177.355 178.740 -1.385 RESID 27 (R): CA 57.844 57.844 59.339 -1.495 RESID 27 (R): CB 29.249 29.249 29.803 -0.554 RESID 27 (R): H 7.971 7.971 7.653 0.318 RESID 28 (Q): N 118.022 118.022 118.658 -0.636 RESID 28 (Q): C 176.547 176.547 177.970 -1.423 RESID 28 (Q): CA 56.751 56.751 58.295 -1.544 RESID 28 (Q): CB 28.167 28.167 28.595 -0.428 RESID 28 (Q): H 7.868 7.868 7.764 0.104 RESID 29 (N): N 118.257 118.257 116.694 1.563 RESID 29 (N): C 175.576 175.576 177.100 -1.524 RESID 29 (N): CA 53.311 53.311 54.943 -1.632 RESID 29 (N): CB 38.530 38.530 38.432 0.098 RESID 29 (N): H 7.915 7.915 7.561 0.354 RESID 30 (T): N 113.464 113.464 115.777 -2.313 RESID 30 (T): HA 4.348 4.348 4.096 0.252 RESID 30 (T): C 175.453 175.453 176.128 -0.675 RESID 30 (T): CA 62.528 62.528 66.190 -3.662 RESID 30 (T): CB 69.103 69.103 68.509 0.594 RESID 30 (T): H 7.840 7.840 8.095 -0.255 RESID 31 (T): N 116.868 116.868 115.014 1.854 RESID 31 (T): C 175.450 175.450 176.026 -0.576 RESID 31 (T): CA 63.705 63.705 66.618 -2.913 RESID 31 (T): CB 69.132 69.132 68.295 0.837 RESID 31 (T): H 7.955 7.955 7.550 0.405 RESID 32 (A): N 124.803 124.803 123.796 1.007 RESID 32 (A): C 179.686 179.686 180.025 -0.339 RESID 32 (A): CA 53.748 53.748 55.244 -1.496 RESID 32 (A): CB 17.669 17.669 17.770 -0.101 RESID 32 (A): H 8.226 8.226 7.878 0.348 RESID 33 (E): N 118.847 118.847 117.438 1.409 RESID 33 (E): C 177.525 177.525 179.147 -1.622 RESID 33 (E): CA 58.026 58.026 59.517 -1.491 RESID 33 (E): CB 27.793 27.793 29.489 -1.696 RESID 33 (E): H 8.153 8.153 7.828 0.325 RESID 34 (Q): N 119.840 119.840 119.666 0.174 RESID 34 (Q): C 177.628 177.628 178.038 -0.410 RESID 34 (Q): CA 57.976 57.976 58.993 -1.017 RESID 34 (Q): CB 27.786 27.786 28.647 -0.861 RESID 34 (Q): H 8.109 8.109 7.403 0.706 RESID 35 (E): N 119.894 119.894 120.231 -0.337 RESID 35 (E): C 178.149 178.149 178.647 -0.498 RESID 35 (E): CA 58.160 58.160 59.633 -1.472 RESID 35 (E): CB 28.337 28.337 29.589 -1.252 RESID 35 (E): H 8.170 8.170 8.725 -0.555 RESID 36 (A): N 123.045 123.045 121.458 1.587 RESID 36 (A): C 179.303 179.303 179.538 -0.235 RESID 36 (A): CA 53.615 53.615 54.577 -0.962 RESID 36 (A): CB 17.788 17.788 18.562 -0.774 RESID 36 (A): H 7.884 7.884 7.489 0.395 RESID 37 (L): N 119.469 119.469 119.012 0.457 RESID 37 (L): C 178.226 178.226 179.343 -1.117 RESID 37 (L): CA 56.671 56.671 57.543 -0.872 RESID 37 (L): CB 40.965 40.965 41.995 -1.030 RESID 37 (L): H 7.907 7.907 7.514 0.393 RESID 38 (Q): N 118.655 118.655 119.784 -1.129 RESID 38 (Q): C 176.775 176.775 176.963 -0.188 RESID 38 (Q): CA 57.420 57.420 58.706 -1.286 RESID 38 (Q): CB 28.042 28.042 28.313 -0.271 RESID 38 (Q): H 8.097 8.097 8.811 -0.714 RESID 39 (A): N 121.284 121.284 120.976 0.308 RESID 39 (A): C 178.516 178.516 178.713 -0.197 RESID 39 (A): CA 53.221 53.221 53.870 -0.649 RESID 39 (A): CB 18.032 18.032 18.951 -0.919 RESID 39 (A): H 7.724 7.724 7.785 -0.061 RESID 40 (K): N 118.343 118.343 116.540 1.803 RESID 40 (K): C 176.835 176.835 177.400 -0.565 RESID 40 (K): CA 56.436 56.436 56.017 0.419 RESID 40 (K): CB 32.005 32.005 33.419 -1.414 RESID 40 (K): H 7.702 7.702 8.052 -0.350 RESID 41 (V): N 118.825 118.825 119.181 -0.356 RESID 41 (V): C 175.383 175.383 174.849 0.534 RESID 41 (V): CA 62.305 62.305 64.831 -2.526 RESID 41 (V): CB 31.695 31.695 32.042 -0.347 RESID 41 (V): H 7.723 7.723 7.571 0.152 RESID 42 (D): N 122.980 122.980 119.924 3.056 RESID 42 (D): HA 4.323 4.323 4.723 -0.400 RESID 42 (D): C 176.128 176.128 175.367 0.761 RESID 42 (D): CA 53.641 53.641 53.430 0.211 RESID 42 (D): CB 40.281 40.281 42.045 -1.764 RESID 42 (D): H 8.229 8.229 8.303 -0.074 RESID 43 (A): N 123.146 123.146 127.610 -4.464 RESID 43 (A): C 178.308 178.308 178.625 -0.317 RESID 43 (A): CA 53.366 53.366 53.930 -0.564 RESID 43 (A): CB 18.215 18.215 19.258 -1.043 RESID 43 (A): H 8.095 8.095 8.521 -0.426 RESID 44 (E): N 117.625 117.625 118.737 -1.112 RESID 44 (E): C 176.974 176.974 177.094 -0.120 RESID 44 (E): CA 57.011 57.011 57.828 -0.817 RESID 44 (E): CB 28.434 28.434 29.733 -1.299 RESID 44 (E): H 8.173 8.173 8.626 -0.453 RESID 45 (N): N 117.214 117.214 113.036 4.178 RESID 45 (N): C 176.652 176.652 176.357 0.295 RESID 45 (N): CA 53.544 53.544 56.143 -2.599 RESID 45 (N): CB 38.334 38.334 36.145 2.189 RESID 45 (N): H 8.059 8.059 9.417 -1.358 RESID 46 (F): N 120.987 120.987 119.527 1.460 RESID 46 (F): C 176.975 176.975 177.920 -0.945 RESID 46 (F): CA 60.113 60.113 61.997 -1.884 RESID 46 (F): CB 38.290 38.290 38.994 -0.704 RESID 46 (F): H 8.163 8.163 8.685 -0.522 RESID 47 (Y): N 116.519 116.519 117.965 -1.446 RESID 47 (Y): C 176.063 176.063 177.593 -1.530 RESID 47 (Y): CA 60.569 60.569 60.680 -0.111 RESID 47 (Y): CB 36.886 36.886 37.645 -0.758 RESID 47 (Y): H 7.417 7.417 8.418 -1.001 RESID 48 (Y): N 116.519 116.519 121.067 -4.548 RESID 48 (Y): C 177.063 177.063 177.247 -0.184 RESID 48 (Y): CA 60.569 60.569 61.799 -1.230 RESID 48 (Y): CB 36.886 36.886 38.098 -1.212 RESID 48 (Y): H 7.417 7.417 7.769 -0.352 RESID 49 (V): N 118.292 118.292 116.854 1.438 RESID 49 (V): C 177.154 177.154 177.530 -0.376 RESID 49 (V): CA 66.194 66.194 65.601 0.593 RESID 49 (V): CB 30.389 30.389 31.552 -1.163 RESID 49 (V): H 7.439 7.439 7.510 -0.071 RESID 50 (I): N 117.581 117.581 120.920 -3.339 RESID 50 (I): C 177.307 177.307 177.898 -0.591 RESID 50 (I): CA 63.876 63.876 65.189 -1.313 RESID 50 (I): CB 35.725 35.725 37.820 -2.095 RESID 50 (I): H 7.491 7.491 7.381 0.110 RESID 51 (L): N 120.363 120.363 120.367 -0.004 RESID 51 (L): C 178.335 178.335 178.018 0.317 RESID 51 (L): CA 58.042 58.042 58.196 -0.154 RESID 51 (L): CB 40.550 40.550 41.887 -1.337 RESID 51 (L): H 7.699 7.699 8.486 -0.787 RESID 53 (L): C 178.638 178.638 178.403 0.235 RESID 53 (L): CA 57.795 57.795 57.582 0.213 RESID 53 (L): CB 40.796 40.796 41.919 -1.123 RESID 54 (M): N 117.957 117.957 119.082 -1.125 RESID 54 (M): C 178.471 178.471 178.192 0.279 RESID 54 (M): CA 58.432 58.432 59.048 -0.616 RESID 54 (M): CB 31.395 31.395 32.611 -1.216 RESID 54 (M): H 8.396 8.396 7.568 0.828 RESID 56 (M): C 177.895 177.895 177.981 -0.086 RESID 56 (M): CA 58.793 58.793 59.005 -0.212 RESID 57 (I): N 119.111 119.111 118.509 0.602 RESID 57 (I): C 179.504 179.504 177.626 1.878 RESID 57 (I): CA 64.890 64.890 63.389 1.501 RESID 57 (I): CB 36.497 36.497 37.927 -1.430 RESID 57 (I): H 8.556 8.556 7.758 0.798 RESID 58 (G): N 111.097 111.097 107.779 3.318 RESID 58 (G): C 174.211 174.211 176.444 -2.233 RESID 58 (G): CA 47.038 47.038 47.627 -0.589 RESID 58 (G): H 8.745 8.745 7.947 0.798 RESID 59 (M): N 120.903 120.903 120.730 0.173 RESID 59 (M): C 178.075 178.075 178.271 -0.196 RESID 59 (M): CA 58.763 58.763 58.370 0.393 RESID 59 (M): CB 32.415 32.415 32.221 0.194 RESID 59 (M): H 8.612 8.612 7.627 0.985 RESID 60 (F): N 117.888 117.888 120.822 -2.934 RESID 60 (F): C 177.292 177.292 177.658 -0.366 RESID 60 (F): CA 60.486 60.486 62.112 -1.626 RESID 60 (F): CB 38.213 38.213 39.011 -0.798 RESID 60 (F): H 8.495 8.495 7.905 0.590 RESID 61 (S): N 115.530 115.530 115.783 -0.253 RESID 61 (S): C 175.141 175.141 176.655 -1.514 RESID 61 (S): CA 63.198 63.198 61.629 1.569 RESID 61 (S): CB 62.050 62.050 62.508 -0.458 RESID 61 (S): H 8.338 8.338 8.985 -0.647 RESID 62 (F): N 121.237 121.237 122.689 -1.452 RESID 62 (F): C 176.761 176.761 177.646 -0.885 RESID 62 (F): CA 60.791 60.791 62.465 -1.674 RESID 62 (F): CB 38.124 38.124 39.039 -0.915 RESID 62 (F): H 8.077 8.077 7.927 0.150 RESID 64 (I): N 118.608 118.608 119.785 -1.177 RESID 64 (I): C 177.805 177.805 178.292 -0.487 RESID 64 (I): CA 64.465 64.465 65.609 -1.144 RESID 64 (I): CB 35.984 35.984 37.702 -1.718 RESID 64 (I): H 7.956 7.956 7.497 0.459 RESID 65 (V): N 119.395 119.395 119.571 -0.176 RESID 65 (V): C 177.045 177.045 177.806 -0.761 RESID 65 (V): CA 66.773 66.773 66.067 0.706 RESID 65 (V): CB 30.099 30.099 30.735 -0.636 RESID 65 (V): H 8.137 8.137 8.125 0.012 RESID 67 (I): C 179.153 179.153 177.652 1.501 RESID 67 (I): CA 64.933 64.933 64.175 0.758 RESID 67 (I): CB 36.977 36.977 37.538 -0.561 RESID 68 (L): N 123.998 123.998 122.385 1.613 RESID 68 (L): HA 4.301 4.301 4.105 0.196 RESID 68 (L): CA 58.529 58.529 58.909 -0.380 RESID 68 (L): CB 40.768 40.768 42.046 -1.278 RESID 68 (L): H 8.540 8.540 7.912 0.627 RESID 69 (V): N 120.584 120.584 115.369 5.215 RESID 69 (V): C 177.859 177.859 177.958 -0.099 RESID 69 (V): CA 65.949 65.949 66.720 -0.771 RESID 69 (V): CB 30.847 30.847 31.152 -0.305 RESID 69 (V): H 8.173 8.173 8.125 0.048 RESID 70 (S): N 114.121 114.121 116.231 -2.110 RESID 70 (S): CA 61.630 61.630 61.971 -0.341 RESID 70 (S): CB 62.527 62.527 62.749 -0.222 RESID 70 (S): H 7.898 7.898 7.961 -0.063 RESID 71 (T): HA 4.300 4.300 4.156 0.144 RESID 71 (T): C 176.381 176.381 176.762 -0.381 RESID 71 (T): CA 65.981 65.981 65.334 0.647 RESID 71 (T): CB 68.416 68.416 68.666 -0.250 RESID 72 (V): N 121.958 121.958 122.554 -0.596 RESID 72 (V): C 177.791 177.791 178.077 -0.286 RESID 72 (V): CA 65.532 65.532 65.916 -0.384 RESID 72 (V): CB 30.882 30.882 31.615 -0.733 RESID 72 (V): H 8.092 8.092 7.750 0.342 RESID 73 (K): C 178.310 178.310 179.079 -0.769 RESID 73 (K): CA 58.279 58.279 59.291 -1.012 RESID 73 (K): CB 31.350 31.350 32.231 -0.881 RESID 74 (S): N 114.589 114.589 115.223 -0.634 RESID 74 (S): C 175.895 175.895 175.980 -0.085 RESID 74 (S): CA 59.979 59.979 61.403 -1.423 RESID 74 (S): CB 62.823 62.823 62.712 0.111 RESID 74 (S): H 7.816 7.816 7.975 -0.159 RESID 75 (K): N 121.984 121.984 119.547 2.437 RESID 75 (K): C 177.649 177.649 177.795 -0.146 RESID 75 (K): CA 56.892 56.892 57.736 -0.844 RESID 75 (K): CB 31.263 31.263 32.569 -1.306 RESID 75 (K): H 7.964 7.964 7.445 0.519 RESID 76 (R): N 119.656 119.656 119.255 0.401 RESID 76 (R): C 177.010 177.010 176.166 0.844 RESID 76 (R): CA 56.671 56.671 56.938 -0.267 RESID 76 (R): CB 29.471 29.471 30.866 -1.395 RESID 76 (R): H 7.909 7.909 8.008 -0.099 RESID 77 (R): N 120.815 120.815 119.201 1.614 RESID 77 (R): C 176.633 176.633 175.095 1.538 RESID 77 (R): CA 56.355 56.355 56.617 -0.262 RESID 77 (R): CB 29.718 29.718 28.048 1.670 RESID 77 (R): H 7.860 7.860 7.907 -0.047 RESID 78 (E): N 120.635 120.635 120.382 0.253 RESID 78 (E): C 176.320 176.320 176.616 -0.296 RESID 78 (E): CA 56.368 56.368 56.181 0.187 RESID 78 (E): CB 29.083 29.083 31.260 -2.177 RESID 78 (E): H 8.119 8.119 8.163 -0.044 RESID 79 (H): N 117.659 117.659 120.902 -3.243 RESID 79 (H): C 174.583 174.583 174.174 0.409 RESID 79 (H): CA 54.918 54.918 56.288 -1.370 RESID 79 (H): CB 28.249 28.249 29.812 -1.563 RESID 79 (H): H 8.042 8.042 8.543 -0.501 RESID 80 (S): N 116.920 116.920 117.791 -0.871 RESID 80 (S): C 174.323 174.323 174.089 0.234 RESID 80 (S): CA 58.377 58.377 57.601 0.776 RESID 80 (S): CB 63.113 63.113 64.933 -1.820 RESID 80 (S): H 8.151 8.151 8.258 -0.107 RESID 81 (N): N 120.963 120.963 119.288 1.675 RESID 81 (N): C 174.436 174.436 173.825 0.611 RESID 81 (N): CA 52.945 52.945 53.084 -0.139 RESID 81 (N): CB 38.324 38.324 40.252 -1.927 RESID 81 (N): H 8.411 8.411 8.440 -0.029 RESID 83 (P): C 176.072 176.072 175.562 0.510 RESID 83 (P): CA 62.420 62.420 62.810 -0.390 RESID 83 (P): CB 33.212 33.212 31.939 1.273 RESID 84 (Y): N 124.146 124.146 120.316 3.830 RESID 84 (Y): C 176.670 176.670 175.892 0.778 RESID 84 (Y): CA 55.352 55.352 56.390 -1.038 RESID 84 (Y): CB 40.958 40.958 39.536 1.422 RESID 84 (Y): H 8.487 8.487 7.901 0.586 RESID 86 (Q): C 177.884 177.884 176.904 0.980 RESID 86 (Q): CA 59.593 59.593 57.895 1.698 RESID 86 (Q): CB 27.335 27.335 28.349 -1.014 RESID 87 (Y): N 119.339 119.339 117.643 1.696 RESID 87 (Y): C 178.922 178.922 176.458 2.464 RESID 87 (Y): CA 57.225 57.225 57.221 0.004 RESID 87 (Y): CB 40.155 40.155 36.474 3.681 RESID 87 (Y): H 7.981 7.981 7.448 0.533 RESID 88 (I): C 175.951 175.951 176.993 -1.042 RESID 89 (V): N 119.921 119.921 119.443 0.478 RESID 89 (V): C 177.806 177.806 177.207 0.599 RESID 89 (V): CA 63.289 63.289 65.975 -2.686 RESID 89 (V): CB 31.247 31.247 31.564 -0.317 RESID 89 (V): H 7.397 7.397 7.335 0.062 RESID 90 (E): N 119.266 119.266 120.425 -1.159 RESID 90 (E): C 178.316 178.316 178.840 -0.524 RESID 90 (E): CA 58.285 58.285 59.649 -1.364 RESID 90 (E): CB 31.270 31.270 29.483 1.787 RESID 90 (E): H 8.111 8.111 7.795 0.316 RESID 91 (D): C 177.542 177.542 178.677 -1.135 RESID 91 (D): CA 56.637 56.637 57.329 -0.692 RESID 91 (D): CB 38.852 38.852 40.822 -1.970 RESID 92 (W): N 120.874 120.874 121.018 -0.144 RESID 92 (W): C 177.384 177.384 178.274 -0.890 RESID 92 (W): CA 59.510 59.510 60.349 -0.839 RESID 92 (W): CB 27.817 27.817 29.019 -1.202 RESID 92 (W): H 7.852 7.852 7.631 0.221 RESID 93 (Q): N 119.478 119.478 118.375 1.103 RESID 93 (Q): C 177.653 177.653 178.036 -0.383 RESID 93 (Q): CA 58.991 58.991 59.547 -0.556 RESID 93 (Q): CB 27.205 27.205 28.342 -1.137 RESID 93 (Q): H 8.010 8.010 7.954 0.056 RESID 94 (E): N 117.531 117.531 118.672 -1.141 RESID 94 (E): C 178.798 178.798 179.252 -0.454 RESID 94 (E): CA 57.794 57.794 58.876 -1.082 RESID 94 (E): CB 28.816 28.816 29.183 -0.367 RESID 94 (E): H 7.589 7.589 7.728 -0.139 RESID 95 (K): N 119.905 119.905 121.594 -1.689 RESID 95 (K): C 178.416 178.416 178.645 -0.229 RESID 95 (K): CA 58.576 58.576 58.237 0.339 RESID 95 (K): CB 32.120 32.120 32.381 -0.261 RESID 95 (K): H 7.832 7.832 7.460 0.372 RESID 96 (Y): N 117.063 117.063 119.505 -2.442 RESID 96 (Y): C 176.535 176.535 177.231 -0.696 RESID 96 (Y): CA 58.804 58.804 61.304 -2.500 RESID 96 (Y): CB 37.106 37.106 38.568 -1.462 RESID 96 (Y): H 7.916 7.916 8.593 -0.677 RESID 97 (K): N 120.781 120.781 118.906 1.875 RESID 97 (K): C 178.281 178.281 178.357 -0.076 RESID 97 (K): CA 59.605 59.605 59.075 0.530 RESID 97 (K): CB 31.265 31.265 32.115 -0.851 RESID 97 (K): H 7.610 7.610 7.567 0.043 RESID 98 (S): N 113.319 113.319 115.592 -2.273 RESID 98 (S): C 176.355 176.355 176.475 -0.120 RESID 98 (S): CA 60.840 60.840 61.238 -0.398 RESID 98 (S): CB 61.944 61.944 62.612 -0.668 RESID 98 (S): H 8.180 8.180 7.808 0.372 RESID 99 (Q): N 121.218 121.218 120.674 0.544 RESID 99 (Q): C 178.134 178.134 178.334 -0.200 RESID 99 (Q): CA 58.234 58.234 58.780 -0.546 RESID 99 (Q): CB 27.521 27.521 28.012 -0.491 RESID 99 (Q): H 7.822 7.822 7.823 -0.001 RESID 100 (I): N 119.936 119.936 119.158 0.778 RESID 100 (I): C 177.443 177.443 178.286 -0.843 RESID 100 (I): CA 63.808 63.808 64.161 -0.353 RESID 100 (I): CB 36.622 36.622 37.396 -0.774 RESID 100 (I): H 7.992 7.992 7.286 0.706 RESID 101 (L): N 120.350 120.350 120.964 -0.614 RESID 101 (L): C 178.913 178.913 178.098 0.815 RESID 101 (L): CA 56.911 56.911 58.191 -1.280 RESID 101 (L): CB 40.296 40.296 42.068 -1.772 RESID 101 (L): H 7.861 7.861 7.753 0.108 RESID 102 (N): N 117.859 117.859 118.181 -0.322 RESID 102 (N): C 177.647 177.647 177.624 0.023 RESID 102 (N): CA 54.937 54.937 56.544 -1.607 RESID 102 (N): CB 37.917 37.917 38.775 -0.858 RESID 102 (N): H 7.767 7.767 8.309 -0.542 RESID 103 (L): N 122.625 122.625 120.958 1.667 RESID 103 (L): C 178.656 178.656 178.477 0.179 RESID 103 (L): CA 57.339 57.339 58.682 -1.343 RESID 103 (L): CB 40.726 40.726 41.854 -1.128 RESID 103 (L): H 8.021 8.021 7.887 0.134 RESID 104 (E): N 118.900 118.900 117.903 0.997 RESID 104 (E): C 178.825 178.825 178.755 0.070 RESID 104 (E): CA 58.665 58.665 59.592 -0.927 RESID 104 (E): CB 27.791 27.791 29.415 -1.624 RESID 104 (E): H 8.267 8.267 7.759 0.508 RESID 105 (E): N 119.025 119.025 119.506 -0.481 RESID 105 (E): C 178.532 178.532 178.910 -0.378 RESID 105 (E): CA 57.823 57.823 59.295 -1.472 RESID 105 (E): CB 28.159 28.159 29.586 -1.427 RESID 105 (E): H 8.079 8.079 7.615 0.464 RESID 106 (S): N 116.209 116.209 115.774 0.435 RESID 106 (S): C 175.406 175.406 176.474 -1.068 RESID 106 (S): CA 60.134 60.134 61.141 -1.007 RESID 106 (S): CB 62.748 62.748 63.196 -0.448 RESID 106 (S): H 7.942 7.942 8.225 -0.283 RESID 107 (K): N 121.873 121.873 122.181 -0.308 RESID 107 (K): C 177.217 177.217 178.332 -1.115 RESID 107 (K): CA 59.017 59.017 59.664 -0.647 RESID 107 (K): CB 31.428 31.428 32.448 -1.020 RESID 107 (K): H 7.917 7.917 7.720 0.197 RESID 108 (A): N 121.920 121.920 119.524 2.396 RESID 108 (A): C 179.577 179.577 179.713 -0.136 RESID 108 (A): CA 54.338 54.338 54.856 -0.518 RESID 108 (A): CB 17.570 17.570 18.473 -0.903 RESID 108 (A): H 7.956 7.956 7.648 0.308 RESID 109 (T): N 114.512 114.512 115.339 -0.827 RESID 109 (T): C 176.373 176.373 176.698 -0.325 RESID 109 (T): CA 64.381 64.381 66.108 -1.727 RESID 109 (T): CB 68.652 68.652 68.905 -0.253 RESID 109 (T): H 7.844 7.844 7.663 0.181 RESID 110 (I): N 122.486 122.486 122.677 -0.191 RESID 110 (I): C 177.059 177.059 177.236 -0.177 RESID 110 (I): CA 64.071 64.071 65.439 -1.368 RESID 110 (I): CB 36.915 36.915 37.862 -0.947 RESID 110 (I): H 8.000 8.000 8.739 -0.739 RESID 111 (H): N 118.524 118.524 119.013 -0.489 RESID 111 (H): C 176.567 176.567 177.071 -0.504 RESID 111 (H): CA 58.118 58.118 59.493 -1.375 RESID 111 (H): CB 28.153 28.153 30.156 -2.003 RESID 111 (H): H 8.324 8.324 8.292 0.032 RESID 112 (E): N 118.814 118.814 118.778 0.036 RESID 112 (E): C 177.683 177.683 178.700 -1.017 RESID 112 (E): CA 57.625 57.625 59.312 -1.687 RESID 112 (E): CB 28.429 28.429 29.275 -0.846 RESID 112 (E): H 8.110 8.110 7.855 0.255 RESID 113 (N): N 117.915 117.915 117.427 0.488 RESID 113 (N): C 176.404 176.404 178.152 -1.748 RESID 113 (N): CA 54.713 54.713 55.819 -1.106 RESID 113 (N): CB 38.811 38.811 38.275 0.536 RESID 113 (N): H 7.982 7.982 7.538 0.444 RESID 114 (I): N 119.971 119.971 117.733 2.238 RESID 114 (I): C 177.039 177.039 178.340 -1.301 RESID 114 (I): CA 63.324 63.324 62.569 0.755 RESID 114 (I): CB 37.055 37.055 36.070 0.985 RESID 114 (I): H 8.041 8.041 7.598 0.443 RESID 115 (G): N 108.864 108.864 108.299 0.565 RESID 115 (G): C 175.204 175.204 175.355 -0.151 RESID 115 (G): CA 45.868 45.868 46.650 -0.782 RESID 115 (G): H 7.977 7.977 7.511 0.466 RESID 116 (A): N 123.570 123.570 123.625 -0.055 RESID 116 (A): HA 4.254 4.254 4.217 0.037 RESID 116 (A): C 178.382 178.382 176.916 1.466 RESID 116 (A): CA 52.974 52.974 53.412 -0.438 RESID 116 (A): CB 18.106 18.106 19.420 -1.314 RESID 116 (A): H 7.818 7.818 7.748 0.070 RESID 117 (A): N 120.751 120.751 119.348 1.403 RESID 117 (A): C 178.099 178.099 176.358 1.741 RESID 117 (A): CA 52.818 52.818 52.484 0.334 RESID 117 (A): CB 18.130 18.130 19.238 -1.108 RESID 117 (A): H 7.766 7.766 7.427 0.339 RESID 118 (G): N 105.627 105.627 110.352 -4.725 RESID 118 (G): C 174.144 174.144 173.960 0.184 RESID 118 (G): CA 45.505 45.505 45.252 0.254 RESID 118 (G): H 7.885 7.885 8.636 -0.751 RESID 119 (F): N 119.825 119.825 124.198 -4.373 RESID 119 (F): HA 4.542 4.542 4.724 -0.182 RESID 119 (F): C 175.543 175.543 175.798 -0.255 RESID 119 (F): CA 57.858 57.858 57.477 0.381 RESID 119 (F): CB 38.866 38.866 40.456 -1.591 RESID 119 (F): H 7.730 7.730 8.050 -0.320 RESID 120 (K): N 122.164 122.164 124.445 -2.281 RESID 120 (K): C 175.748 175.748 176.486 -0.738 RESID 120 (K): CA 55.644 55.644 56.712 -1.069 RESID 120 (K): CB 32.442 32.442 32.709 -0.267 RESID 120 (K): H 7.897 7.897 8.153 -0.256 RESID 121 (M): N 119.305 119.305 117.070 2.235 RESID 121 (M): HA 4.481 4.481 4.762 -0.281 RESID 121 (M): C 175.641 175.641 176.166 -0.525 RESID 121 (M): CA 54.851 54.851 55.138 -0.286 RESID 121 (M): CB 32.855 32.855 33.741 -0.886 RESID 121 (M): H 7.937 7.937 7.892 0.045 RESID 122 (S): N 117.184 117.184 117.931 -0.747 RESID 122 (S): C 173.619 173.619 173.456 0.163 RESID 122 (S): CA 57.625 57.625 57.350 0.275 RESID 122 (S): CB 62.847 62.847 63.384 -0.537 RESID 122 (S): H 8.052 8.052 8.670 -0.618 N HA C CA CB H RESID 3 (T): 0.958 ----- 0.303 0.364 -0.710 0.238 RESID 4 (L): 0.137 ----- 0.070 -0.905 -0.719 0.683 RESID 5 (S): 2.542 ----- -0.416 -0.189 -1.678 -0.027 RESID 6 (N): 0.242 -0.293 0.292 -0.407 -1.141 0.577 RESID 7 (F): 0.289 ----- 0.998 0.550 -0.927 -0.532 RESID 8 (T): -1.641 0.657 -0.678 0.144 -1.135 0.299 RESID 9 (Q): 1.848 ----- 0.147 -0.265 -0.762 0.094 RESID 10 (T): 0.878 0.237 0.427 0.442 -0.683 0.320 RESID 11 (L): -1.243 ----- 0.746 -0.749 -1.018 0.164 RESID 12 (E): -0.636 ----- -0.821 -0.353 -1.759 0.204 RESID 13 (D): ----- ----- 0.085 0.795 -0.005 ----- RESID 14 (V): -1.813 ----- -0.196 -0.334 -1.042 1.285 RESID 15 (F): -1.103 ----- -0.679 -0.679 -0.422 -0.816 RESID 16 (R): -0.323 ----- -0.611 -0.309 -0.590 0.321 RESID 17 (R): -1.971 ----- 0.616 -0.440 -0.909 0.272 RESID 18 (I): 0.329 ----- -0.498 -0.134 -0.941 -0.477 RESID 19 (F): -0.828 ----- -0.107 -0.944 -0.786 -0.092 RESID 20 (I): -0.848 ----- -0.281 -1.507 -1.119 -0.210 RESID 21 (T): -0.136 ----- 0.338 -0.866 -0.751 -0.524 RESID 22 (Y): -2.462 ----- 0.578 -0.795 -0.569 -0.591 RESID 23 (M): 2.309 ----- -0.413 -0.294 -0.674 -0.339 RESID 24 (D): -2.480 ----- -1.254 -0.639 -1.305 0.438 RESID 25 (N): -2.847 ----- -0.994 -0.867 0.164 -0.607 RESID 26 (W): 0.146 ----- -0.164 -2.716 -0.495 0.180 RESID 27 (R): 2.882 ----- -1.385 -1.495 -0.554 0.318 RESID 28 (Q): -0.636 ----- -1.423 -1.544 -0.428 0.104 RESID 29 (N): 1.563 ----- -1.524 -1.632 0.098 0.354 RESID 30 (T): -2.313 0.252 -0.675 -3.662 0.594 -0.255 RESID 31 (T): 1.854 ----- -0.576 -2.913 0.837 0.405 RESID 32 (A): 1.007 ----- -0.339 -1.496 -0.101 0.348 RESID 33 (E): 1.409 ----- -1.622 -1.491 -1.696 0.325 RESID 34 (Q): 0.174 ----- -0.410 -1.017 -0.861 0.706 RESID 35 (E): -0.337 ----- -0.498 -1.472 -1.252 -0.555 RESID 36 (A): 1.587 ----- -0.235 -0.962 -0.774 0.395 RESID 37 (L): 0.457 ----- -1.117 -0.872 -1.030 0.393 RESID 38 (Q): -1.129 ----- -0.188 -1.286 -0.271 -0.714 RESID 39 (A): 0.308 ----- -0.197 -0.649 -0.919 -0.061 RESID 40 (K): 1.803 ----- -0.565 0.419 -1.414 -0.350 RESID 41 (V): -0.356 ----- 0.534 -2.526 -0.347 0.152 RESID 42 (D): 3.056 -0.400 0.761 0.211 -1.764 -0.074 RESID 43 (A): -4.464 ----- -0.317 -0.564 -1.043 -0.426 RESID 44 (E): -1.112 ----- -0.120 -0.817 -1.299 -0.453 RESID 45 (N): 4.178 ----- 0.295 -2.599 2.189 -1.358 RESID 46 (F): 1.460 ----- -0.945 -1.884 -0.704 -0.522 RESID 47 (Y): -1.446 ----- -1.530 -0.111 -0.758 -1.001 RESID 48 (Y): -4.548 ----- -0.184 -1.230 -1.212 -0.352 RESID 49 (V): 1.438 ----- -0.376 0.593 -1.163 -0.071 RESID 50 (I): -3.339 ----- -0.591 -1.313 -2.095 0.110 RESID 51 (L): -0.004 ----- 0.317 -0.154 -1.337 -0.787 RESID 53 (L): ----- ----- 0.235 0.213 -1.123 ----- RESID 54 (M): -1.125 ----- 0.279 -0.616 -1.216 0.828 RESID 56 (M): ----- ----- -0.086 -0.212 ----- ----- RESID 57 (I): 0.602 ----- 1.878 1.501 -1.430 0.798 RESID 58 (G): 3.318 ----- -2.233 -0.589 ----- 0.798 RESID 59 (M): 0.173 ----- -0.196 0.393 0.194 0.985 RESID 60 (F): -2.934 ----- -0.366 -1.626 -0.798 0.590 RESID 61 (S): -0.253 ----- -1.514 1.569 -0.458 -0.647 RESID 62 (F): -1.452 ----- -0.885 -1.674 -0.915 0.150 RESID 64 (I): -1.177 ----- -0.487 -1.144 -1.718 0.459 RESID 65 (V): -0.176 ----- -0.761 0.706 -0.636 0.012 RESID 67 (I): ----- ----- 1.501 0.758 -0.561 ----- RESID 68 (L): 1.613 0.196 ----- -0.380 -1.278 0.627 RESID 69 (V): 5.215 ----- -0.099 -0.771 -0.305 0.048 RESID 70 (S): -2.110 ----- ----- -0.341 -0.222 -0.063 RESID 71 (T): ----- 0.144 -0.381 0.647 -0.250 ----- RESID 72 (V): -0.596 ----- -0.286 -0.384 -0.733 0.342 RESID 73 (K): ----- ----- -0.769 -1.012 -0.881 ----- RESID 74 (S): -0.634 ----- -0.085 -1.423 0.111 -0.159 RESID 75 (K): 2.437 ----- -0.146 -0.844 -1.306 0.519 RESID 76 (R): 0.401 ----- 0.844 -0.267 -1.395 -0.099 RESID 77 (R): 1.614 ----- 1.538 -0.262 1.670 -0.047 RESID 78 (E): 0.253 ----- -0.296 0.187 -2.177 -0.044 RESID 79 (H): -3.243 ----- 0.409 -1.370 -1.563 -0.501 RESID 80 (S): -0.871 ----- 0.234 0.776 -1.820 -0.107 RESID 81 (N): 1.675 ----- 0.611 -0.139 -1.927 -0.029 RESID 83 (P): ----- ----- 0.510 -0.390 1.273 ----- RESID 84 (Y): 3.830 ----- 0.778 -1.038 1.422 0.586 RESID 86 (Q): ----- ----- 0.980 1.698 -1.014 ----- RESID 87 (Y): 1.696 ----- 2.464 0.004 3.681 0.533 RESID 88 (I): ----- ----- -1.042 ----- ----- ----- RESID 89 (V): 0.478 ----- 0.599 -2.686 -0.317 0.062 RESID 90 (E): -1.159 ----- -0.524 -1.364 1.787 0.316 RESID 91 (D): ----- ----- -1.135 -0.692 -1.970 ----- RESID 92 (W): -0.144 ----- -0.890 -0.839 -1.202 0.221 RESID 93 (Q): 1.103 ----- -0.383 -0.556 -1.137 0.056 RESID 94 (E): -1.141 ----- -0.454 -1.082 -0.367 -0.139 RESID 95 (K): -1.689 ----- -0.229 0.339 -0.261 0.372 RESID 96 (Y): -2.442 ----- -0.696 -2.500 -1.462 -0.677 RESID 97 (K): 1.875 ----- -0.076 0.530 -0.851 0.043 RESID 98 (S): -2.273 ----- -0.120 -0.398 -0.668 0.372 RESID 99 (Q): 0.544 ----- -0.200 -0.546 -0.491 -0.001 RESID 100 (I): 0.778 ----- -0.843 -0.353 -0.774 0.706 RESID 101 (L): -0.614 ----- 0.815 -1.280 -1.772 0.108 RESID 102 (N): -0.322 ----- 0.023 -1.607 -0.858 -0.542 RESID 103 (L): 1.667 ----- 0.179 -1.343 -1.128 0.134 RESID 104 (E): 0.997 ----- 0.070 -0.927 -1.624 0.508 RESID 105 (E): -0.481 ----- -0.378 -1.472 -1.427 0.464 RESID 106 (S): 0.435 ----- -1.068 -1.007 -0.448 -0.283 RESID 107 (K): -0.308 ----- -1.115 -0.647 -1.020 0.197 RESID 108 (A): 2.396 ----- -0.136 -0.518 -0.903 0.308 RESID 109 (T): -0.827 ----- -0.325 -1.727 -0.253 0.181 RESID 110 (I): -0.191 ----- -0.177 -1.368 -0.947 -0.739 RESID 111 (H): -0.489 ----- -0.504 -1.375 -2.003 0.032 RESID 112 (E): 0.036 ----- -1.017 -1.687 -0.846 0.255 RESID 113 (N): 0.488 ----- -1.748 -1.106 0.536 0.444 RESID 114 (I): 2.238 ----- -1.301 0.755 0.985 0.443 RESID 115 (G): 0.565 ----- -0.151 -0.782 ----- 0.466 RESID 116 (A): -0.055 0.037 1.466 -0.438 -1.314 0.070 RESID 117 (A): 1.403 ----- 1.741 0.334 -1.108 0.339 RESID 118 (G): -4.725 ----- 0.184 0.254 ----- -0.751 RESID 119 (F): -4.373 -0.182 -0.255 0.381 -1.591 -0.320 RESID 120 (K): -2.281 ----- -0.738 -1.069 -0.267 -0.256 RESID 121 (M): 2.235 -0.281 -0.525 -0.286 -0.886 0.045 RESID 122 (S): -0.747 ----- 0.163 0.275 -0.537 -0.618 DATA CS_STAT_INFO N RMS: 1.867 ppm Count: 104 Average Difference: 0.038 +/- 1.876 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 10 Average Difference: -0.037 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 113 Average Difference: 0.233 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 114 Average Difference: 0.657 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 110 Average Difference: 0.708 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 104 Average Difference: -0.047 +/- 0.468 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 174.847 -2.820 RESID 2 (S): CA 56.474 56.474 57.319 -0.845 RESID 2 (S): CB 63.484 63.484 65.845 -2.361 RESID 3 (T): N 119.004 119.004 117.375 1.629 RESID 3 (T): C 175.867 175.867 175.937 -0.070 RESID 3 (T): CA 65.068 65.068 64.899 0.169 RESID 3 (T): CB 68.441 68.441 68.612 -0.171 RESID 3 (T): H 8.964 8.964 8.576 0.388 RESID 4 (L): N 121.518 121.518 120.506 1.012 RESID 4 (L): C 178.886 178.886 178.808 0.078 RESID 4 (L): CA 57.246 57.246 57.488 -0.242 RESID 4 (L): CB 40.645 40.645 41.539 -0.894 RESID 4 (L): H 8.487 8.487 7.850 0.637 RESID 5 (S): N 117.162 117.162 114.700 2.462 RESID 5 (S): C 176.676 176.676 176.806 -0.130 RESID 5 (S): CA 60.827 60.827 60.740 0.087 RESID 5 (S): CB 61.776 61.776 63.326 -1.550 RESID 5 (S): H 8.289 8.289 7.815 0.474 RESID 6 (N): N 122.387 122.387 120.022 2.365 RESID 6 (N): HA 4.230 4.230 4.493 -0.263 RESID 6 (N): C 177.833 177.833 177.289 0.544 RESID 6 (N): CA 55.400 55.400 56.124 -0.724 RESID 6 (N): CB 37.348 37.348 38.562 -1.214 RESID 6 (N): H 8.160 8.160 7.755 0.405 RESID 7 (F): N 121.724 121.724 119.277 2.447 RESID 7 (F): C 177.171 177.171 176.952 0.219 RESID 7 (F): CA 60.731 60.731 60.108 0.623 RESID 7 (F): CB 38.693 38.693 38.875 -0.182 RESID 7 (F): H 8.254 8.254 7.830 0.424 RESID 8 (T): N 113.736 113.736 114.521 -0.785 RESID 8 (T): HA 4.278 4.278 3.624 0.654 RESID 8 (T): C 176.016 176.016 176.591 -0.575 RESID 8 (T): CA 66.400 66.400 66.274 0.126 RESID 8 (T): CB 67.084 67.084 68.043 -0.959 RESID 8 (T): H 8.399 8.399 7.672 0.727 RESID 9 (Q): N 121.349 121.349 119.850 1.499 RESID 9 (Q): C 178.464 178.464 177.881 0.583 RESID 9 (Q): CA 58.448 58.448 59.364 -0.916 RESID 9 (Q): CB 27.564 27.564 28.418 -0.854 RESID 9 (Q): H 7.942 7.942 7.605 0.337 RESID 10 (T): N 117.451 117.451 115.783 1.668 RESID 10 (T): HA 4.278 4.278 3.968 0.310 RESID 10 (T): C 176.380 176.380 176.516 -0.136 RESID 10 (T): CA 66.353 66.353 65.676 0.677 RESID 10 (T): CB 67.910 67.910 67.986 -0.076 RESID 10 (T): H 7.767 7.767 7.223 0.544 RESID 11 (L): N 121.448 121.448 121.404 0.044 RESID 11 (L): C 178.255 178.255 178.169 0.086 RESID 11 (L): CA 57.614 57.614 58.307 -0.693 RESID 11 (L): CB 40.574 40.574 41.443 -0.869 RESID 11 (L): H 7.958 7.958 7.448 0.510 RESID 12 (E): N 117.911 117.911 119.635 -1.724 RESID 12 (E): C 177.809 177.809 178.855 -1.046 RESID 12 (E): CA 59.675 59.675 60.081 -0.406 RESID 12 (E): CB 27.358 27.358 29.064 -1.706 RESID 12 (E): H 8.206 8.206 7.542 0.664 RESID 13 (D): C 178.880 178.880 179.144 -0.264 RESID 13 (D): CA 58.468 58.468 57.027 1.441 RESID 13 (D): CB 40.613 40.613 40.605 0.008 RESID 14 (V): N 118.703 118.703 120.082 -1.379 RESID 14 (V): C 177.885 177.885 178.068 -0.183 RESID 14 (V): CA 66.212 66.212 66.784 -0.572 RESID 14 (V): CB 30.614 30.614 31.790 -1.176 RESID 14 (V): H 8.943 8.943 7.609 1.334 RESID 15 (F): N 118.897 118.897 120.913 -2.016 RESID 15 (F): C 177.542 177.542 177.682 -0.140 RESID 15 (F): CA 61.165 61.165 61.395 -0.230 RESID 15 (F): CB 37.723 37.723 39.085 -1.362 RESID 15 (F): H 8.379 8.379 9.116 -0.737 RESID 16 (R): N 119.285 119.285 119.735 -0.450 RESID 16 (R): C 177.852 177.852 178.378 -0.526 RESID 16 (R): CA 59.972 59.972 59.947 0.025 RESID 16 (R): CB 29.491 29.491 30.262 -0.771 RESID 16 (R): H 8.455 8.455 8.788 -0.333 RESID 17 (R): N 117.721 117.721 120.078 -2.357 RESID 17 (R): C 179.606 179.606 178.697 0.909 RESID 17 (R): CA 58.965 58.965 58.981 -0.016 RESID 17 (R): CB 29.220 29.220 29.977 -0.758 RESID 17 (R): H 7.816 7.816 7.941 -0.125 RESID 18 (I): N 121.097 121.097 121.268 -0.171 RESID 18 (I): C 177.115 177.115 178.363 -1.248 RESID 18 (I): CA 64.570 64.570 65.294 -0.724 RESID 18 (I): CB 37.150 37.150 37.935 -0.785 RESID 18 (I): H 8.180 8.180 8.513 -0.333 RESID 19 (F): N 120.545 120.545 120.928 -0.383 RESID 19 (F): C 177.154 177.154 177.222 -0.068 RESID 19 (F): CA 61.665 61.665 61.812 -0.147 RESID 19 (F): CB 38.609 38.609 39.102 -0.493 RESID 19 (F): H 8.407 8.407 7.762 0.645 RESID 20 (I): N 118.206 118.206 119.359 -1.153 RESID 20 (I): C 177.915 177.915 178.220 -0.305 RESID 20 (I): CA 63.965 63.965 64.740 -0.775 RESID 20 (I): CB 36.828 36.828 37.172 -0.344 RESID 20 (I): H 8.350 8.350 7.925 0.425 RESID 21 (T): N 116.423 116.423 113.929 2.494 RESID 21 (T): C 176.419 176.419 176.444 -0.025 RESID 21 (T): CA 66.069 66.069 66.077 -0.008 RESID 21 (T): CB 68.168 68.168 69.156 -0.988 RESID 21 (T): H 7.692 7.692 8.755 -1.063 RESID 22 (Y): N 121.108 121.108 124.622 -3.514 RESID 22 (Y): C 177.398 177.398 177.382 0.016 RESID 22 (Y): CA 60.953 60.953 60.344 0.609 RESID 22 (Y): CB 37.643 37.643 37.722 -0.079 RESID 22 (Y): H 8.028 8.028 8.352 -0.324 RESID 23 (M): N 118.337 118.337 116.882 1.455 RESID 23 (M): C 178.156 178.156 177.812 0.344 RESID 23 (M): CA 57.078 57.078 57.677 -0.599 RESID 23 (M): CB 30.583 30.583 31.546 -0.963 RESID 23 (M): H 8.135 8.135 7.979 0.156 RESID 24 (D): N 118.883 118.883 120.136 -1.253 RESID 24 (D): C 177.682 177.682 178.149 -0.467 RESID 24 (D): CA 56.222 56.222 57.175 -0.953 RESID 24 (D): CB 39.820 39.820 40.835 -1.015 RESID 24 (D): H 8.208 8.208 7.731 0.477 RESID 25 (N): N 116.989 116.989 117.476 -0.487 RESID 25 (N): C 176.452 176.452 177.604 -1.152 RESID 25 (N): CA 54.859 54.859 55.324 -0.465 RESID 25 (N): CB 38.679 38.679 38.673 0.006 RESID 25 (N): H 7.746 7.746 7.584 0.162 RESID 26 (W): N 120.811 120.811 122.302 -1.491 RESID 26 (W): C 177.694 177.694 178.625 -0.931 RESID 26 (W): CA 58.922 58.922 61.493 -2.571 RESID 26 (W): CB 28.772 28.772 29.378 -0.606 RESID 26 (W): H 7.951 7.951 7.550 0.401 RESID 27 (R): N 119.926 119.926 118.996 0.930 RESID 27 (R): C 177.355 177.355 178.474 -1.119 RESID 27 (R): CA 57.844 57.844 59.053 -1.209 RESID 27 (R): CB 29.249 29.249 29.877 -0.628 RESID 27 (R): H 7.971 7.971 7.647 0.324 RESID 28 (Q): N 118.022 118.022 118.891 -0.869 RESID 28 (Q): C 176.547 176.547 177.380 -0.833 RESID 28 (Q): CA 56.751 56.751 58.253 -1.502 RESID 28 (Q): CB 28.167 28.167 28.475 -0.308 RESID 28 (Q): H 7.868 7.868 8.293 -0.425 RESID 29 (N): N 118.257 118.257 117.552 0.705 RESID 29 (N): C 175.576 175.576 176.478 -0.902 RESID 29 (N): CA 53.311 53.311 55.638 -2.327 RESID 29 (N): CB 38.530 38.530 37.856 0.674 RESID 29 (N): H 7.915 7.915 7.758 0.157 RESID 30 (T): N 113.464 113.464 114.923 -1.459 RESID 30 (T): HA 4.348 4.348 3.873 0.475 RESID 30 (T): C 175.453 175.453 176.044 -0.591 RESID 30 (T): CA 62.528 62.528 65.944 -3.416 RESID 30 (T): CB 69.103 69.103 68.677 0.426 RESID 30 (T): H 7.840 7.840 7.368 0.472 RESID 31 (T): N 116.868 116.868 114.828 2.040 RESID 31 (T): C 175.450 175.450 176.255 -0.805 RESID 31 (T): CA 63.705 63.705 65.936 -2.231 RESID 31 (T): CB 69.132 69.132 68.661 0.471 RESID 31 (T): H 7.955 7.955 7.850 0.105 RESID 32 (A): N 124.803 124.803 123.760 1.043 RESID 32 (A): C 179.686 179.686 179.267 0.419 RESID 32 (A): CA 53.748 53.748 54.629 -0.881 RESID 32 (A): CB 17.669 17.669 18.141 -0.472 RESID 32 (A): H 8.226 8.226 7.568 0.658 RESID 33 (E): N 118.847 118.847 119.193 -0.346 RESID 33 (E): C 177.525 177.525 178.454 -0.929 RESID 33 (E): CA 58.026 58.026 59.317 -1.291 RESID 33 (E): CB 27.793 27.793 29.330 -1.537 RESID 33 (E): H 8.153 8.153 7.804 0.349 RESID 34 (Q): N 119.840 119.840 118.461 1.379 RESID 34 (Q): C 177.628 177.628 178.448 -0.820 RESID 34 (Q): CA 57.976 57.976 59.300 -1.324 RESID 34 (Q): CB 27.786 27.786 28.421 -0.635 RESID 34 (Q): H 8.109 8.109 7.704 0.405 RESID 35 (E): N 119.894 119.894 119.019 0.875 RESID 35 (E): C 178.149 178.149 179.007 -0.858 RESID 35 (E): CA 58.160 58.160 58.795 -0.635 RESID 35 (E): CB 28.337 28.337 29.569 -1.232 RESID 35 (E): H 8.170 8.170 7.575 0.595 RESID 36 (A): N 123.045 123.045 122.597 0.448 RESID 36 (A): C 179.303 179.303 179.848 -0.545 RESID 36 (A): CA 53.615 53.615 54.663 -1.048 RESID 36 (A): CB 17.788 17.788 18.420 -0.632 RESID 36 (A): H 7.884 7.884 8.124 -0.240 RESID 37 (L): N 119.469 119.469 120.127 -0.658 RESID 37 (L): C 178.226 178.226 178.750 -0.524 RESID 37 (L): CA 56.671 56.671 58.064 -1.393 RESID 37 (L): CB 40.965 40.965 41.974 -1.009 RESID 37 (L): H 7.907 7.907 8.834 -0.927 RESID 38 (Q): N 118.655 118.655 117.315 1.340 RESID 38 (Q): C 176.775 176.775 178.348 -1.573 RESID 38 (Q): CA 57.420 57.420 58.663 -1.243 RESID 38 (Q): CB 28.042 28.042 28.067 -0.025 RESID 38 (Q): H 8.097 8.097 7.934 0.163 RESID 39 (A): N 121.284 121.284 122.091 -0.807 RESID 39 (A): C 178.516 178.516 178.448 0.068 RESID 39 (A): CA 53.221 53.221 54.344 -1.123 RESID 39 (A): CB 18.032 18.032 18.440 -0.408 RESID 39 (A): H 7.724 7.724 8.250 -0.526 RESID 40 (K): N 118.343 118.343 117.650 0.693 RESID 40 (K): C 176.835 176.835 176.973 -0.138 RESID 40 (K): CA 56.436 56.436 56.853 -0.417 RESID 40 (K): CB 32.005 32.005 32.535 -0.530 RESID 40 (K): H 7.702 7.702 7.992 -0.290 RESID 41 (V): N 118.825 118.825 121.462 -2.637 RESID 41 (V): C 175.383 175.383 174.953 0.430 RESID 41 (V): CA 62.305 62.305 62.646 -0.341 RESID 41 (V): CB 31.695 31.695 29.613 2.082 RESID 41 (V): H 7.723 7.723 7.400 0.323 RESID 42 (D): N 122.980 122.980 119.488 3.492 RESID 42 (D): HA 4.323 4.323 4.333 -0.010 RESID 42 (D): C 176.128 176.128 176.541 -0.413 RESID 42 (D): CA 53.641 53.641 56.031 -2.390 RESID 42 (D): CB 40.281 40.281 39.883 0.398 RESID 42 (D): H 8.229 8.229 8.115 0.114 RESID 43 (A): N 123.146 123.146 122.625 0.521 RESID 43 (A): C 178.308 178.308 178.832 -0.524 RESID 43 (A): CA 53.366 53.366 54.445 -1.079 RESID 43 (A): CB 18.215 18.215 18.899 -0.684 RESID 43 (A): H 8.095 8.095 7.983 0.112 RESID 44 (E): N 117.625 117.625 117.816 -0.191 RESID 44 (E): C 176.974 176.974 177.222 -0.248 RESID 44 (E): CA 57.011 57.011 57.502 -0.491 RESID 44 (E): CB 28.434 28.434 30.200 -1.766 RESID 44 (E): H 8.173 8.173 7.900 0.273 RESID 45 (N): N 117.214 117.214 114.905 2.309 RESID 45 (N): C 176.652 176.652 175.488 1.164 RESID 45 (N): CA 53.544 53.544 54.612 -1.068 RESID 45 (N): CB 38.334 38.334 37.494 0.840 RESID 45 (N): H 8.059 8.059 8.703 -0.644 RESID 46 (F): N 120.987 120.987 118.037 2.950 RESID 46 (F): C 176.975 176.975 176.558 0.417 RESID 46 (F): CA 60.113 60.113 61.324 -1.211 RESID 46 (F): CB 38.290 38.290 39.158 -0.868 RESID 46 (F): H 8.163 8.163 8.528 -0.365 RESID 47 (Y): N 116.519 116.519 117.145 -0.626 RESID 47 (Y): C 176.063 176.063 177.640 -1.577 RESID 47 (Y): CA 60.569 60.569 61.703 -1.134 RESID 47 (Y): CB 36.886 36.886 37.928 -1.042 RESID 47 (Y): H 7.417 7.417 8.176 -0.759 RESID 48 (Y): N 116.519 116.519 119.693 -3.174 RESID 48 (Y): C 177.063 177.063 177.415 -0.352 RESID 48 (Y): CA 60.569 60.569 61.618 -1.049 RESID 48 (Y): CB 36.886 36.886 38.259 -1.373 RESID 48 (Y): H 7.417 7.417 8.083 -0.666 RESID 49 (V): N 118.292 118.292 119.694 -1.402 RESID 49 (V): C 177.154 177.154 177.809 -0.655 RESID 49 (V): CA 66.194 66.194 66.657 -0.463 RESID 49 (V): CB 30.389 30.389 31.265 -0.876 RESID 49 (V): H 7.439 7.439 7.835 -0.396 RESID 50 (I): N 117.581 117.581 119.618 -2.037 RESID 50 (I): C 177.307 177.307 178.310 -1.003 RESID 50 (I): CA 63.876 63.876 64.629 -0.753 RESID 50 (I): CB 35.725 35.725 36.728 -1.003 RESID 50 (I): H 7.491 7.491 7.260 0.231 RESID 51 (L): N 120.363 120.363 121.338 -0.975 RESID 51 (L): C 178.335 178.335 178.277 0.058 RESID 51 (L): CA 58.042 58.042 57.768 0.274 RESID 51 (L): CB 40.550 40.550 41.609 -1.059 RESID 51 (L): H 7.699 7.699 7.450 0.249 RESID 53 (L): C 178.638 178.638 178.489 0.149 RESID 53 (L): CA 57.795 57.795 58.246 -0.451 RESID 53 (L): CB 40.796 40.796 41.975 -1.179 RESID 54 (M): N 117.957 117.957 118.340 -0.383 RESID 54 (M): C 178.471 178.471 178.372 0.099 RESID 54 (M): CA 58.432 58.432 58.861 -0.429 RESID 54 (M): CB 31.395 31.395 32.501 -1.106 RESID 54 (M): H 8.396 8.396 7.541 0.855 RESID 56 (M): C 177.895 177.895 178.674 -0.779 RESID 56 (M): CA 58.793 58.793 58.916 -0.124 RESID 57 (I): N 119.111 119.111 116.918 2.193 RESID 57 (I): C 179.504 179.504 178.232 1.272 RESID 57 (I): CA 64.890 64.890 64.083 0.807 RESID 57 (I): CB 36.497 36.497 36.245 0.253 RESID 57 (I): H 8.556 8.556 7.837 0.719 RESID 58 (G): N 111.097 111.097 108.806 2.291 RESID 58 (G): C 174.211 174.211 176.803 -2.592 RESID 58 (G): CA 47.038 47.038 47.282 -0.244 RESID 58 (G): H 8.745 8.745 7.958 0.787 RESID 59 (M): N 120.903 120.903 121.180 -0.277 RESID 59 (M): C 178.075 178.075 178.343 -0.268 RESID 59 (M): CA 58.763 58.763 57.199 1.564 RESID 59 (M): CB 32.415 32.415 31.740 0.675 RESID 59 (M): H 8.612 8.612 8.519 0.093 RESID 60 (F): N 117.888 117.888 121.027 -3.139 RESID 60 (F): C 177.292 177.292 177.351 -0.059 RESID 60 (F): CA 60.486 60.486 62.299 -1.813 RESID 60 (F): CB 38.213 38.213 38.950 -0.737 RESID 60 (F): H 8.495 8.495 8.260 0.235 RESID 61 (S): N 115.530 115.530 115.607 -0.077 RESID 61 (S): C 175.141 175.141 176.706 -1.565 RESID 61 (S): CA 63.198 63.198 61.777 1.421 RESID 61 (S): CB 62.050 62.050 63.014 -0.964 RESID 61 (S): H 8.338 8.338 8.833 -0.495 RESID 62 (F): N 121.237 121.237 122.456 -1.219 RESID 62 (F): C 176.761 176.761 176.419 0.342 RESID 62 (F): CA 60.791 60.791 60.747 0.044 RESID 62 (F): CB 38.124 38.124 39.415 -1.291 RESID 62 (F): H 8.077 8.077 7.384 0.693 RESID 64 (I): N 118.608 118.608 116.145 2.463 RESID 64 (I): C 177.805 177.805 177.615 0.190 RESID 64 (I): CA 64.465 64.465 64.966 -0.501 RESID 64 (I): CB 35.984 35.984 37.483 -1.499 RESID 64 (I): H 7.956 7.956 7.779 0.177 RESID 65 (V): N 119.395 119.395 121.601 -2.206 RESID 65 (V): C 177.045 177.045 177.741 -0.696 RESID 65 (V): CA 66.773 66.773 65.695 1.078 RESID 65 (V): CB 30.099 30.099 30.619 -0.519 RESID 65 (V): H 8.137 8.137 7.260 0.877 RESID 67 (I): C 179.153 179.153 177.923 1.230 RESID 67 (I): CA 64.933 64.933 64.375 0.558 RESID 67 (I): CB 36.977 36.977 37.300 -0.323 RESID 68 (L): N 123.998 123.998 120.572 3.426 RESID 68 (L): HA 4.301 4.301 3.889 0.412 RESID 68 (L): CA 58.529 58.529 58.566 -0.037 RESID 68 (L): CB 40.768 40.768 41.753 -0.985 RESID 68 (L): H 8.540 8.540 7.547 0.993 RESID 69 (V): N 120.584 120.584 119.387 1.197 RESID 69 (V): C 177.859 177.859 178.222 -0.363 RESID 69 (V): CA 65.949 65.949 67.281 -1.332 RESID 69 (V): CB 30.847 30.847 31.346 -0.499 RESID 69 (V): H 8.173 8.173 8.436 -0.263 RESID 70 (S): N 114.121 114.121 116.431 -2.310 RESID 70 (S): CA 61.630 61.630 62.184 -0.554 RESID 70 (S): CB 62.527 62.527 62.535 -0.008 RESID 70 (S): H 7.898 7.898 8.189 -0.291 RESID 71 (T): HA 4.300 4.300 4.079 0.221 RESID 71 (T): C 176.381 176.381 176.306 0.075 RESID 71 (T): CA 65.981 65.981 66.235 -0.254 RESID 71 (T): CB 68.416 68.416 68.710 -0.294 RESID 72 (V): N 121.958 121.958 120.108 1.850 RESID 72 (V): C 177.791 177.791 177.765 0.026 RESID 72 (V): CA 65.532 65.532 66.112 -0.580 RESID 72 (V): CB 30.882 30.882 31.864 -0.982 RESID 72 (V): H 8.092 8.092 8.174 -0.082 RESID 73 (K): C 178.310 178.310 178.862 -0.552 RESID 73 (K): CA 58.279 58.279 59.154 -0.875 RESID 73 (K): CB 31.350 31.350 31.526 -0.176 RESID 74 (S): N 114.589 114.589 116.100 -1.511 RESID 74 (S): C 175.895 175.895 176.473 -0.578 RESID 74 (S): CA 59.979 59.979 61.290 -1.311 RESID 74 (S): CB 62.823 62.823 62.798 0.025 RESID 74 (S): H 7.816 7.816 8.228 -0.412 RESID 75 (K): N 121.984 121.984 121.623 0.361 RESID 75 (K): C 177.649 177.649 177.581 0.068 RESID 75 (K): CA 56.892 56.892 57.868 -0.976 RESID 75 (K): CB 31.263 31.263 32.546 -1.283 RESID 75 (K): H 7.964 7.964 7.492 0.472 RESID 76 (R): N 119.656 119.656 117.582 2.074 RESID 76 (R): C 177.010 177.010 176.578 0.432 RESID 76 (R): CA 56.671 56.671 57.412 -0.741 RESID 76 (R): CB 29.471 29.471 30.485 -1.014 RESID 76 (R): H 7.909 7.909 7.920 -0.011 RESID 77 (R): N 120.815 120.815 119.904 0.911 RESID 77 (R): C 176.633 176.633 175.464 1.169 RESID 77 (R): CA 56.355 56.355 54.913 1.442 RESID 77 (R): CB 29.718 29.718 29.780 -0.062 RESID 77 (R): H 7.860 7.860 7.387 0.473 RESID 78 (E): N 120.635 120.635 121.313 -0.678 RESID 78 (E): C 176.320 176.320 176.190 0.130 RESID 78 (E): CA 56.368 56.368 55.931 0.437 RESID 78 (E): CB 29.083 29.083 30.231 -1.148 RESID 78 (E): H 8.119 8.119 8.195 -0.076 RESID 79 (H): N 117.659 117.659 124.493 -6.834 RESID 79 (H): C 174.583 174.583 175.820 -1.237 RESID 79 (H): CA 54.918 54.918 57.813 -2.896 RESID 79 (H): CB 28.249 28.249 30.550 -2.301 RESID 79 (H): H 8.042 8.042 8.800 -0.758 RESID 80 (S): N 116.920 116.920 113.329 3.591 RESID 80 (S): C 174.323 174.323 173.305 1.018 RESID 80 (S): CA 58.377 58.377 58.185 0.192 RESID 80 (S): CB 63.113 63.113 63.426 -0.313 RESID 80 (S): H 8.151 8.151 8.536 -0.385 RESID 81 (N): N 120.963 120.963 116.530 4.433 RESID 81 (N): C 174.436 174.436 173.688 0.748 RESID 81 (N): CA 52.945 52.945 54.334 -1.389 RESID 81 (N): CB 38.324 38.324 37.350 0.974 RESID 81 (N): H 8.411 8.411 8.591 -0.180 RESID 83 (P): C 176.072 176.072 175.659 0.413 RESID 83 (P): CA 62.420 62.420 62.512 -0.092 RESID 83 (P): CB 33.212 33.212 31.938 1.274 RESID 84 (Y): N 124.146 124.146 121.962 2.184 RESID 84 (Y): C 176.670 176.670 175.733 0.937 RESID 84 (Y): CA 55.352 55.352 56.556 -1.204 RESID 84 (Y): CB 40.958 40.958 38.160 2.798 RESID 84 (Y): H 8.487 8.487 7.491 0.996 RESID 86 (Q): C 177.884 177.884 177.913 -0.029 RESID 86 (Q): CA 59.593 59.593 58.491 1.102 RESID 86 (Q): CB 27.335 27.335 28.794 -1.459 RESID 87 (Y): N 119.339 119.339 118.769 0.570 RESID 87 (Y): C 178.922 178.922 176.882 2.040 RESID 87 (Y): CA 57.225 57.225 59.550 -2.325 RESID 87 (Y): CB 40.155 40.155 37.583 2.572 RESID 87 (Y): H 7.981 7.981 8.406 -0.425 RESID 88 (I): C 175.951 175.951 177.336 -1.385 RESID 89 (V): N 119.921 119.921 119.223 0.698 RESID 89 (V): C 177.806 177.806 177.486 0.320 RESID 89 (V): CA 63.289 63.289 66.249 -2.960 RESID 89 (V): CB 31.247 31.247 31.678 -0.431 RESID 89 (V): H 7.397 7.397 7.459 -0.062 RESID 90 (E): N 119.266 119.266 119.126 0.140 RESID 90 (E): C 178.316 178.316 178.724 -0.408 RESID 90 (E): CA 58.285 58.285 59.362 -1.077 RESID 90 (E): CB 31.270 31.270 29.414 1.856 RESID 90 (E): H 8.111 8.111 7.609 0.502 RESID 91 (D): C 177.542 177.542 177.835 -0.293 RESID 91 (D): CA 56.637 56.637 56.620 0.017 RESID 91 (D): CB 38.852 38.852 40.952 -2.100 RESID 92 (W): N 120.874 120.874 121.488 -0.614 RESID 92 (W): C 177.384 177.384 178.045 -0.661 RESID 92 (W): CA 59.510 59.510 61.590 -2.080 RESID 92 (W): CB 27.817 27.817 29.771 -1.954 RESID 92 (W): H 7.852 7.852 7.866 -0.014 RESID 93 (Q): N 119.478 119.478 118.412 1.066 RESID 93 (Q): C 177.653 177.653 178.384 -0.731 RESID 93 (Q): CA 58.991 58.991 59.650 -0.659 RESID 93 (Q): CB 27.205 27.205 28.285 -1.080 RESID 93 (Q): H 8.010 8.010 8.019 -0.009 RESID 94 (E): N 117.531 117.531 119.446 -1.915 RESID 94 (E): C 178.798 178.798 178.611 0.187 RESID 94 (E): CA 57.794 57.794 59.100 -1.306 RESID 94 (E): CB 28.816 28.816 29.701 -0.885 RESID 94 (E): H 7.589 7.589 7.791 -0.202 RESID 95 (K): N 119.905 119.905 119.434 0.471 RESID 95 (K): C 178.416 178.416 178.996 -0.580 RESID 95 (K): CA 58.576 58.576 58.561 0.015 RESID 95 (K): CB 32.120 32.120 32.402 -0.282 RESID 95 (K): H 7.832 7.832 7.600 0.232 RESID 96 (Y): N 117.063 117.063 119.854 -2.791 RESID 96 (Y): C 176.535 176.535 176.980 -0.445 RESID 96 (Y): CA 58.804 58.804 59.890 -1.086 RESID 96 (Y): CB 37.106 37.106 38.115 -1.009 RESID 96 (Y): H 7.916 7.916 8.361 -0.445 RESID 97 (K): N 120.781 120.781 119.660 1.121 RESID 97 (K): C 178.281 178.281 178.720 -0.439 RESID 97 (K): CA 59.605 59.605 58.919 0.686 RESID 97 (K): CB 31.265 31.265 32.170 -0.905 RESID 97 (K): H 7.610 7.610 7.447 0.163 RESID 98 (S): N 113.319 113.319 114.937 -1.618 RESID 98 (S): C 176.355 176.355 176.424 -0.069 RESID 98 (S): CA 60.840 60.840 62.002 -1.162 RESID 98 (S): CB 61.944 61.944 62.927 -0.983 RESID 98 (S): H 8.180 8.180 7.797 0.383 RESID 99 (Q): N 121.218 121.218 119.808 1.410 RESID 99 (Q): C 178.134 178.134 178.459 -0.325 RESID 99 (Q): CA 58.234 58.234 58.953 -0.718 RESID 99 (Q): CB 27.521 27.521 28.582 -1.061 RESID 99 (Q): H 7.822 7.822 7.365 0.457 RESID 100 (I): N 119.936 119.936 119.261 0.675 RESID 100 (I): C 177.443 177.443 177.838 -0.395 RESID 100 (I): CA 63.808 63.808 64.290 -0.482 RESID 100 (I): CB 36.622 36.622 37.427 -0.805 RESID 100 (I): H 7.992 7.992 7.036 0.956 RESID 101 (L): N 120.350 120.350 120.385 -0.035 RESID 101 (L): C 178.913 178.913 177.850 1.063 RESID 101 (L): CA 56.911 56.911 58.456 -1.545 RESID 101 (L): CB 40.296 40.296 41.642 -1.345 RESID 101 (L): H 7.861 7.861 7.840 0.021 RESID 102 (N): N 117.859 117.859 117.409 0.450 RESID 102 (N): C 177.647 177.647 177.707 -0.060 RESID 102 (N): CA 54.937 54.937 55.496 -0.559 RESID 102 (N): CB 37.917 37.917 37.782 0.135 RESID 102 (N): H 7.767 7.767 7.410 0.357 RESID 103 (L): N 122.625 122.625 121.802 0.823 RESID 103 (L): C 178.656 178.656 178.301 0.355 RESID 103 (L): CA 57.339 57.339 58.397 -1.058 RESID 103 (L): CB 40.726 40.726 41.985 -1.259 RESID 103 (L): H 8.021 8.021 7.767 0.254 RESID 104 (E): N 118.900 118.900 118.709 0.191 RESID 104 (E): C 178.825 178.825 179.007 -0.182 RESID 104 (E): CA 58.665 58.665 59.360 -0.695 RESID 104 (E): CB 27.791 27.791 29.371 -1.580 RESID 104 (E): H 8.267 8.267 7.784 0.483 RESID 105 (E): N 119.025 119.025 120.003 -0.978 RESID 105 (E): C 178.532 178.532 178.883 -0.351 RESID 105 (E): CA 57.823 57.823 59.002 -1.179 RESID 105 (E): CB 28.159 28.159 29.357 -1.198 RESID 105 (E): H 8.079 8.079 7.597 0.482 RESID 106 (S): N 116.209 116.209 114.993 1.216 RESID 106 (S): C 175.406 175.406 176.168 -0.762 RESID 106 (S): CA 60.134 60.134 61.602 -1.468 RESID 106 (S): CB 62.748 62.748 63.215 -0.467 RESID 106 (S): H 7.942 7.942 8.428 -0.486 RESID 107 (K): N 121.873 121.873 122.010 -0.137 RESID 107 (K): C 177.217 177.217 178.257 -1.040 RESID 107 (K): CA 59.017 59.017 59.126 -0.109 RESID 107 (K): CB 31.428 31.428 32.023 -0.595 RESID 107 (K): H 7.917 7.917 7.621 0.296 RESID 108 (A): N 121.920 121.920 120.795 1.125 RESID 108 (A): C 179.577 179.577 179.425 0.152 RESID 108 (A): CA 54.338 54.338 54.955 -0.617 RESID 108 (A): CB 17.570 17.570 18.542 -0.972 RESID 108 (A): H 7.956 7.956 7.865 0.091 RESID 109 (T): N 114.512 114.512 114.758 -0.246 RESID 109 (T): C 176.373 176.373 176.671 -0.298 RESID 109 (T): CA 64.381 64.381 65.585 -1.204 RESID 109 (T): CB 68.652 68.652 68.933 -0.281 RESID 109 (T): H 7.844 7.844 7.599 0.245 RESID 110 (I): N 122.486 122.486 122.077 0.409 RESID 110 (I): C 177.059 177.059 177.253 -0.194 RESID 110 (I): CA 64.071 64.071 64.418 -0.347 RESID 110 (I): CB 36.915 36.915 38.018 -1.103 RESID 110 (I): H 8.000 8.000 8.398 -0.398 RESID 111 (H): N 118.524 118.524 118.411 0.113 RESID 111 (H): C 176.567 176.567 177.730 -1.163 RESID 111 (H): CA 58.118 58.118 58.902 -0.784 RESID 111 (H): CB 28.153 28.153 29.781 -1.628 RESID 111 (H): H 8.324 8.324 7.913 0.411 RESID 112 (E): N 118.814 118.814 118.543 0.271 RESID 112 (E): C 177.683 177.683 178.431 -0.748 RESID 112 (E): CA 57.625 57.625 58.959 -1.334 RESID 112 (E): CB 28.429 28.429 29.501 -1.072 RESID 112 (E): H 8.110 8.110 8.109 0.001 RESID 113 (N): N 117.915 117.915 118.650 -0.735 RESID 113 (N): C 176.404 176.404 177.400 -0.996 RESID 113 (N): CA 54.713 54.713 55.650 -0.937 RESID 113 (N): CB 38.811 38.811 38.386 0.425 RESID 113 (N): H 7.982 7.982 7.647 0.335 RESID 114 (I): N 119.971 119.971 119.839 0.132 RESID 114 (I): C 177.039 177.039 177.030 0.009 RESID 114 (I): CA 63.324 63.324 63.084 0.240 RESID 114 (I): CB 37.055 37.055 38.020 -0.965 RESID 114 (I): H 8.041 8.041 7.251 0.790 RESID 115 (G): N 108.864 108.864 106.520 2.344 RESID 115 (G): C 175.204 175.204 175.440 -0.236 RESID 115 (G): CA 45.868 45.868 46.436 -0.568 RESID 115 (G): H 7.977 7.977 8.170 -0.193 RESID 116 (A): N 123.570 123.570 123.870 -0.300 RESID 116 (A): HA 4.254 4.254 4.164 0.090 RESID 116 (A): C 178.382 178.382 177.019 1.363 RESID 116 (A): CA 52.974 52.974 53.982 -1.008 RESID 116 (A): CB 18.106 18.106 19.191 -1.085 RESID 116 (A): H 7.818 7.818 7.419 0.399 RESID 117 (A): N 120.751 120.751 119.042 1.709 RESID 117 (A): C 178.099 178.099 176.161 1.938 RESID 117 (A): CA 52.818 52.818 52.136 0.682 RESID 117 (A): CB 18.130 18.130 19.181 -1.051 RESID 117 (A): H 7.766 7.766 7.254 0.512 RESID 118 (G): N 105.627 105.627 109.952 -4.325 RESID 118 (G): C 174.144 174.144 173.065 1.079 RESID 118 (G): CA 45.505 45.505 44.453 1.052 RESID 118 (G): H 7.885 7.885 7.625 0.260 RESID 119 (F): N 119.825 119.825 120.702 -0.877 RESID 119 (F): HA 4.542 4.542 4.720 -0.178 RESID 119 (F): C 175.543 175.543 175.455 0.088 RESID 119 (F): CA 57.858 57.858 56.606 1.252 RESID 119 (F): CB 38.866 38.866 39.196 -0.330 RESID 119 (F): H 7.730 7.730 7.277 0.453 RESID 120 (K): N 122.164 122.164 122.448 -0.284 RESID 120 (K): C 175.748 175.748 175.103 0.645 RESID 120 (K): CA 55.644 55.644 56.786 -1.142 RESID 120 (K): CB 32.442 32.442 32.396 0.046 RESID 120 (K): H 7.897 7.897 8.416 -0.519 RESID 121 (M): N 119.305 119.305 119.611 -0.306 RESID 121 (M): HA 4.481 4.481 4.723 -0.242 RESID 121 (M): C 175.641 175.641 175.094 0.547 RESID 121 (M): CA 54.851 54.851 54.514 0.337 RESID 121 (M): CB 32.855 32.855 35.601 -2.746 RESID 121 (M): H 7.937 7.937 8.214 -0.277 RESID 122 (S): N 117.184 117.184 117.550 -0.366 RESID 122 (S): C 173.619 173.619 173.476 0.143 RESID 122 (S): CA 57.625 57.625 57.443 0.182 RESID 122 (S): CB 62.847 62.847 62.887 -0.040 RESID 122 (S): H 8.052 8.052 8.258 -0.206 N HA C CA CB H RESID 3 (T): 1.629 ----- -0.070 0.169 -0.171 0.388 RESID 4 (L): 1.012 ----- 0.078 -0.242 -0.894 0.637 RESID 5 (S): 2.462 ----- -0.130 0.087 -1.550 0.474 RESID 6 (N): 2.365 -0.263 0.544 -0.724 -1.214 0.405 RESID 7 (F): 2.447 ----- 0.219 0.623 -0.182 0.424 RESID 8 (T): -0.785 0.654 -0.575 0.126 -0.959 0.727 RESID 9 (Q): 1.499 ----- 0.583 -0.916 -0.854 0.337 RESID 10 (T): 1.668 0.310 -0.136 0.677 -0.076 0.544 RESID 11 (L): 0.044 ----- 0.086 -0.693 -0.869 0.510 RESID 12 (E): -1.724 ----- -1.046 -0.406 -1.706 0.664 RESID 13 (D): ----- ----- -0.264 1.441 0.008 ----- RESID 14 (V): -1.379 ----- -0.183 -0.572 -1.176 1.334 RESID 15 (F): -2.016 ----- -0.140 -0.230 -1.362 -0.737 RESID 16 (R): -0.450 ----- -0.526 0.025 -0.771 -0.333 RESID 17 (R): -2.357 ----- 0.909 -0.016 -0.758 -0.125 RESID 18 (I): -0.171 ----- -1.248 -0.724 -0.785 -0.333 RESID 19 (F): -0.383 ----- -0.068 -0.147 -0.493 0.645 RESID 20 (I): -1.153 ----- -0.305 -0.775 -0.344 0.425 RESID 21 (T): 2.494 ----- -0.025 -0.008 -0.988 -1.063 RESID 22 (Y): -3.514 ----- 0.016 0.609 -0.079 -0.324 RESID 23 (M): 1.455 ----- 0.344 -0.599 -0.963 0.156 RESID 24 (D): -1.253 ----- -0.467 -0.953 -1.015 0.477 RESID 25 (N): -0.487 ----- -1.152 -0.465 0.006 0.162 RESID 26 (W): -1.491 ----- -0.931 -2.571 -0.606 0.401 RESID 27 (R): 0.930 ----- -1.119 -1.209 -0.628 0.324 RESID 28 (Q): -0.869 ----- -0.833 -1.502 -0.308 -0.425 RESID 29 (N): 0.705 ----- -0.902 -2.327 0.674 0.157 RESID 30 (T): -1.459 0.475 -0.591 -3.416 0.426 0.472 RESID 31 (T): 2.040 ----- -0.805 -2.231 0.471 0.105 RESID 32 (A): 1.043 ----- 0.419 -0.881 -0.472 0.658 RESID 33 (E): -0.346 ----- -0.929 -1.291 -1.537 0.349 RESID 34 (Q): 1.379 ----- -0.820 -1.324 -0.635 0.405 RESID 35 (E): 0.875 ----- -0.858 -0.635 -1.232 0.595 RESID 36 (A): 0.448 ----- -0.545 -1.048 -0.632 -0.240 RESID 37 (L): -0.658 ----- -0.524 -1.393 -1.009 -0.927 RESID 38 (Q): 1.340 ----- -1.573 -1.243 -0.025 0.163 RESID 39 (A): -0.807 ----- 0.068 -1.123 -0.408 -0.526 RESID 40 (K): 0.693 ----- -0.138 -0.417 -0.530 -0.290 RESID 41 (V): -2.637 ----- 0.430 -0.341 2.082 0.323 RESID 42 (D): 3.492 -0.010 -0.413 -2.390 0.398 0.114 RESID 43 (A): 0.521 ----- -0.524 -1.079 -0.684 0.112 RESID 44 (E): -0.191 ----- -0.248 -0.491 -1.766 0.273 RESID 45 (N): 2.309 ----- 1.164 -1.068 0.840 -0.644 RESID 46 (F): 2.950 ----- 0.417 -1.211 -0.868 -0.365 RESID 47 (Y): -0.626 ----- -1.577 -1.134 -1.042 -0.759 RESID 48 (Y): -3.174 ----- -0.352 -1.049 -1.373 -0.666 RESID 49 (V): -1.402 ----- -0.655 -0.463 -0.876 -0.396 RESID 50 (I): -2.037 ----- -1.003 -0.753 -1.003 0.231 RESID 51 (L): -0.975 ----- 0.058 0.274 -1.059 0.249 RESID 53 (L): ----- ----- 0.149 -0.451 -1.179 ----- RESID 54 (M): -0.383 ----- 0.099 -0.429 -1.106 0.855 RESID 56 (M): ----- ----- -0.779 -0.124 ----- ----- RESID 57 (I): 2.193 ----- 1.272 0.807 0.253 0.719 RESID 58 (G): 2.291 ----- -2.592 -0.244 ----- 0.787 RESID 59 (M): -0.277 ----- -0.268 1.564 0.675 0.093 RESID 60 (F): -3.139 ----- -0.059 -1.813 -0.737 0.235 RESID 61 (S): -0.077 ----- -1.565 1.421 -0.964 -0.495 RESID 62 (F): -1.219 ----- 0.342 0.044 -1.291 0.693 RESID 64 (I): 2.463 ----- 0.190 -0.501 -1.499 0.177 RESID 65 (V): -2.206 ----- -0.696 1.078 -0.519 0.877 RESID 67 (I): ----- ----- 1.230 0.558 -0.323 ----- RESID 68 (L): 3.426 0.412 ----- -0.037 -0.985 0.993 RESID 69 (V): 1.197 ----- -0.363 -1.332 -0.499 -0.263 RESID 70 (S): -2.310 ----- ----- -0.554 -0.008 -0.291 RESID 71 (T): ----- 0.221 0.075 -0.254 -0.294 ----- RESID 72 (V): 1.850 ----- 0.026 -0.580 -0.982 -0.082 RESID 73 (K): ----- ----- -0.552 -0.875 -0.176 ----- RESID 74 (S): -1.511 ----- -0.578 -1.311 0.025 -0.412 RESID 75 (K): 0.361 ----- 0.068 -0.976 -1.283 0.472 RESID 76 (R): 2.074 ----- 0.432 -0.741 -1.014 -0.011 RESID 77 (R): 0.911 ----- 1.169 1.442 -0.062 0.473 RESID 78 (E): -0.678 ----- 0.130 0.437 -1.148 -0.076 RESID 79 (H): -6.834 ----- -1.237 -2.896 -2.301 -0.758 RESID 80 (S): 3.591 ----- 1.018 0.192 -0.313 -0.385 RESID 81 (N): 4.433 ----- 0.748 -1.389 0.974 -0.180 RESID 83 (P): ----- ----- 0.413 -0.092 1.274 ----- RESID 84 (Y): 2.184 ----- 0.937 -1.204 2.798 0.996 RESID 86 (Q): ----- ----- -0.029 1.102 -1.459 ----- RESID 87 (Y): 0.570 ----- 2.040 -2.325 2.572 -0.425 RESID 88 (I): ----- ----- -1.385 ----- ----- ----- RESID 89 (V): 0.698 ----- 0.320 -2.960 -0.431 -0.062 RESID 90 (E): 0.140 ----- -0.408 -1.077 1.856 0.502 RESID 91 (D): ----- ----- -0.293 0.017 -2.100 ----- RESID 92 (W): -0.614 ----- -0.661 -2.080 -1.954 -0.014 RESID 93 (Q): 1.066 ----- -0.731 -0.659 -1.080 -0.009 RESID 94 (E): -1.915 ----- 0.187 -1.306 -0.885 -0.202 RESID 95 (K): 0.471 ----- -0.580 0.015 -0.282 0.232 RESID 96 (Y): -2.791 ----- -0.445 -1.086 -1.009 -0.445 RESID 97 (K): 1.121 ----- -0.439 0.686 -0.905 0.163 RESID 98 (S): -1.618 ----- -0.069 -1.162 -0.983 0.383 RESID 99 (Q): 1.410 ----- -0.325 -0.718 -1.061 0.457 RESID 100 (I): 0.675 ----- -0.395 -0.482 -0.805 0.956 RESID 101 (L): -0.035 ----- 1.063 -1.545 -1.345 0.021 RESID 102 (N): 0.450 ----- -0.060 -0.559 0.135 0.357 RESID 103 (L): 0.823 ----- 0.355 -1.058 -1.259 0.254 RESID 104 (E): 0.191 ----- -0.182 -0.695 -1.580 0.483 RESID 105 (E): -0.978 ----- -0.351 -1.179 -1.198 0.482 RESID 106 (S): 1.216 ----- -0.762 -1.468 -0.467 -0.486 RESID 107 (K): -0.137 ----- -1.040 -0.109 -0.595 0.296 RESID 108 (A): 1.125 ----- 0.152 -0.617 -0.972 0.091 RESID 109 (T): -0.246 ----- -0.298 -1.204 -0.281 0.245 RESID 110 (I): 0.409 ----- -0.194 -0.347 -1.103 -0.398 RESID 111 (H): 0.113 ----- -1.163 -0.784 -1.628 0.411 RESID 112 (E): 0.271 ----- -0.748 -1.334 -1.072 0.001 RESID 113 (N): -0.735 ----- -0.996 -0.937 0.425 0.335 RESID 114 (I): 0.132 ----- 0.009 0.240 -0.965 0.790 RESID 115 (G): 2.344 ----- -0.236 -0.568 ----- -0.193 RESID 116 (A): -0.300 0.090 1.363 -1.008 -1.085 0.399 RESID 117 (A): 1.709 ----- 1.938 0.682 -1.051 0.512 RESID 118 (G): -4.325 ----- 1.079 1.052 ----- 0.260 RESID 119 (F): -0.877 -0.178 0.088 1.252 -0.330 0.453 RESID 120 (K): -0.284 ----- 0.645 -1.142 0.046 -0.519 RESID 121 (M): -0.306 -0.242 0.547 0.337 -2.746 -0.277 RESID 122 (S): -0.366 ----- 0.143 0.182 -0.040 -0.206 DATA CS_STAT_INFO N RMS: 1.796 ppm Count: 104 Average Difference: -0.108 +/- 1.801 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 10 Average Difference: -0.147 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 113 Average Difference: 0.189 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 114 Average Difference: 0.596 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 110 Average Difference: 0.615 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 104 Average Difference: -0.138 +/- 0.471 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.589 -3.562 RESID 2 (S): CA 56.474 56.474 58.105 -1.631 RESID 2 (S): CB 63.484 63.484 64.690 -1.206 RESID 3 (T): N 119.004 119.004 120.726 -1.722 RESID 3 (T): C 175.867 175.867 176.356 -0.489 RESID 3 (T): CA 65.068 65.068 64.810 0.258 RESID 3 (T): CB 68.441 68.441 69.071 -0.630 RESID 3 (T): H 8.964 8.964 8.956 0.008 RESID 4 (L): N 121.518 121.518 120.553 0.965 RESID 4 (L): C 178.886 178.886 179.146 -0.260 RESID 4 (L): CA 57.246 57.246 57.875 -0.629 RESID 4 (L): CB 40.645 40.645 40.624 0.021 RESID 4 (L): H 8.487 8.487 8.149 0.338 RESID 5 (S): N 117.162 117.162 114.999 2.163 RESID 5 (S): C 176.676 176.676 176.961 -0.285 RESID 5 (S): CA 60.827 60.827 61.316 -0.489 RESID 5 (S): CB 61.776 61.776 62.854 -1.078 RESID 5 (S): H 8.289 8.289 8.216 0.073 RESID 6 (N): N 122.387 122.387 120.904 1.483 RESID 6 (N): HA 4.230 4.230 4.509 -0.279 RESID 6 (N): C 177.833 177.833 177.896 -0.063 RESID 6 (N): CA 55.400 55.400 56.804 -1.404 RESID 6 (N): CB 37.348 37.348 38.587 -1.239 RESID 6 (N): H 8.160 8.160 7.639 0.521 RESID 7 (F): N 121.724 121.724 118.305 3.419 RESID 7 (F): C 177.171 177.171 177.752 -0.581 RESID 7 (F): CA 60.731 60.731 60.909 -0.178 RESID 7 (F): CB 38.693 38.693 38.469 0.224 RESID 7 (F): H 8.254 8.254 8.922 -0.668 RESID 8 (T): N 113.736 113.736 115.689 -1.953 RESID 8 (T): HA 4.278 4.278 3.858 0.420 RESID 8 (T): C 176.016 176.016 176.802 -0.786 RESID 8 (T): CA 66.400 66.400 66.595 -0.195 RESID 8 (T): CB 67.084 67.084 68.316 -1.232 RESID 8 (T): H 8.399 8.399 7.756 0.643 RESID 9 (Q): N 121.349 121.349 121.696 -0.347 RESID 9 (Q): C 178.464 178.464 178.333 0.131 RESID 9 (Q): CA 58.448 58.448 59.522 -1.074 RESID 9 (Q): CB 27.564 27.564 28.650 -1.086 RESID 9 (Q): H 7.942 7.942 7.834 0.108 RESID 10 (T): N 117.451 117.451 117.640 -0.189 RESID 10 (T): HA 4.278 4.278 4.029 0.249 RESID 10 (T): C 176.380 176.380 176.911 -0.531 RESID 10 (T): CA 66.353 66.353 66.836 -0.483 RESID 10 (T): CB 67.910 67.910 68.597 -0.687 RESID 10 (T): H 7.767 7.767 7.596 0.171 RESID 11 (L): N 121.448 121.448 122.001 -0.553 RESID 11 (L): C 178.255 178.255 178.912 -0.657 RESID 11 (L): CA 57.614 57.614 58.330 -0.716 RESID 11 (L): CB 40.574 40.574 41.137 -0.563 RESID 11 (L): H 7.958 7.958 8.594 -0.636 RESID 12 (E): N 117.911 117.911 119.405 -1.494 RESID 12 (E): C 177.809 177.809 178.905 -1.096 RESID 12 (E): CA 59.675 59.675 59.889 -0.214 RESID 12 (E): CB 27.358 27.358 29.421 -2.063 RESID 12 (E): H 8.206 8.206 8.453 -0.247 RESID 13 (D): C 178.880 178.880 178.914 -0.034 RESID 13 (D): CA 58.468 58.468 57.327 1.141 RESID 13 (D): CB 40.613 40.613 40.575 0.038 RESID 14 (V): N 118.703 118.703 119.550 -0.847 RESID 14 (V): C 177.885 177.885 177.824 0.061 RESID 14 (V): CA 66.212 66.212 65.775 0.437 RESID 14 (V): CB 30.614 30.614 31.680 -1.066 RESID 14 (V): H 8.943 8.943 8.004 0.939 RESID 15 (F): N 118.897 118.897 120.905 -2.008 RESID 15 (F): C 177.542 177.542 177.593 -0.051 RESID 15 (F): CA 61.165 61.165 62.004 -0.839 RESID 15 (F): CB 37.723 37.723 39.296 -1.573 RESID 15 (F): H 8.379 8.379 8.367 0.012 RESID 16 (R): N 119.285 119.285 119.713 -0.428 RESID 16 (R): C 177.852 177.852 178.690 -0.838 RESID 16 (R): CA 59.972 59.972 60.167 -0.195 RESID 16 (R): CB 29.491 29.491 30.157 -0.666 RESID 16 (R): H 8.455 8.455 9.009 -0.554 RESID 17 (R): N 117.721 117.721 118.507 -0.786 RESID 17 (R): C 179.606 179.606 178.950 0.656 RESID 17 (R): CA 58.965 58.965 58.260 0.705 RESID 17 (R): CB 29.220 29.220 30.031 -0.811 RESID 17 (R): H 7.816 7.816 7.489 0.327 RESID 18 (I): N 121.097 121.097 120.809 0.288 RESID 18 (I): C 177.115 177.115 178.181 -1.066 RESID 18 (I): CA 64.570 64.570 65.230 -0.660 RESID 18 (I): CB 37.150 37.150 37.582 -0.432 RESID 18 (I): H 8.180 8.180 8.342 -0.162 RESID 19 (F): N 120.545 120.545 121.355 -0.810 RESID 19 (F): C 177.154 177.154 177.298 -0.144 RESID 19 (F): CA 61.665 61.665 62.899 -1.234 RESID 19 (F): CB 38.609 38.609 39.375 -0.766 RESID 19 (F): H 8.407 8.407 8.246 0.161 RESID 20 (I): N 118.206 118.206 118.349 -0.143 RESID 20 (I): C 177.915 177.915 178.625 -0.710 RESID 20 (I): CA 63.965 63.965 64.083 -0.118 RESID 20 (I): CB 36.828 36.828 36.602 0.226 RESID 20 (I): H 8.350 8.350 7.838 0.512 RESID 21 (T): N 116.423 116.423 116.135 0.288 RESID 21 (T): C 176.419 176.419 176.509 -0.090 RESID 21 (T): CA 66.069 66.069 66.843 -0.774 RESID 21 (T): CB 68.168 68.168 69.070 -0.902 RESID 21 (T): H 7.692 7.692 8.375 -0.683 RESID 22 (Y): N 121.108 121.108 123.621 -2.513 RESID 22 (Y): C 177.398 177.398 177.344 0.054 RESID 22 (Y): CA 60.953 60.953 60.000 0.953 RESID 22 (Y): CB 37.643 37.643 37.762 -0.119 RESID 22 (Y): H 8.028 8.028 8.348 -0.320 RESID 23 (M): N 118.337 118.337 115.765 2.572 RESID 23 (M): C 178.156 178.156 177.879 0.277 RESID 23 (M): CA 57.078 57.078 58.871 -1.793 RESID 23 (M): CB 30.583 30.583 31.546 -0.963 RESID 23 (M): H 8.135 8.135 8.431 -0.296 RESID 24 (D): N 118.883 118.883 119.723 -0.840 RESID 24 (D): C 177.682 177.682 178.097 -0.415 RESID 24 (D): CA 56.222 56.222 57.062 -0.840 RESID 24 (D): CB 39.820 39.820 40.702 -0.881 RESID 24 (D): H 8.208 8.208 7.912 0.296 RESID 25 (N): N 116.989 116.989 118.279 -1.290 RESID 25 (N): C 176.452 176.452 178.099 -1.647 RESID 25 (N): CA 54.859 54.859 56.279 -1.420 RESID 25 (N): CB 38.679 38.679 38.777 -0.098 RESID 25 (N): H 7.746 7.746 7.649 0.097 RESID 26 (W): N 120.811 120.811 122.121 -1.310 RESID 26 (W): C 177.694 177.694 177.665 0.029 RESID 26 (W): CA 58.922 58.922 61.136 -2.215 RESID 26 (W): CB 28.772 28.772 29.416 -0.644 RESID 26 (W): H 7.951 7.951 7.638 0.313 RESID 27 (R): N 119.926 119.926 118.865 1.061 RESID 27 (R): C 177.355 177.355 178.034 -0.679 RESID 27 (R): CA 57.844 57.844 58.612 -0.768 RESID 27 (R): CB 29.249 29.249 29.373 -0.124 RESID 27 (R): H 7.971 7.971 7.984 -0.013 RESID 28 (Q): N 118.022 118.022 116.046 1.976 RESID 28 (Q): C 176.547 176.547 177.759 -1.212 RESID 28 (Q): CA 56.751 56.751 58.219 -1.468 RESID 28 (Q): CB 28.167 28.167 28.569 -0.402 RESID 28 (Q): H 7.868 7.868 7.585 0.283 RESID 29 (N): N 118.257 118.257 118.810 -0.553 RESID 29 (N): C 175.576 175.576 177.115 -1.539 RESID 29 (N): CA 53.311 53.311 55.021 -1.710 RESID 29 (N): CB 38.530 38.530 39.348 -0.818 RESID 29 (N): H 7.915 7.915 8.205 -0.290 RESID 30 (T): N 113.464 113.464 117.931 -4.467 RESID 30 (T): HA 4.348 4.348 3.675 0.673 RESID 30 (T): C 175.453 175.453 176.221 -0.768 RESID 30 (T): CA 62.528 62.528 67.356 -4.828 RESID 30 (T): CB 69.103 69.103 68.822 0.281 RESID 30 (T): H 7.840 7.840 8.309 -0.469 RESID 31 (T): N 116.868 116.868 117.414 -0.546 RESID 31 (T): C 175.450 175.450 175.912 -0.462 RESID 31 (T): CA 63.705 63.705 66.869 -3.164 RESID 31 (T): CB 69.132 69.132 68.382 0.750 RESID 31 (T): H 7.955 7.955 7.538 0.417 RESID 32 (A): N 124.803 124.803 123.047 1.756 RESID 32 (A): C 179.686 179.686 179.327 0.359 RESID 32 (A): CA 53.748 53.748 54.793 -1.045 RESID 32 (A): CB 17.669 17.669 17.934 -0.265 RESID 32 (A): H 8.226 8.226 7.814 0.412 RESID 33 (E): N 118.847 118.847 118.669 0.178 RESID 33 (E): C 177.525 177.525 178.898 -1.373 RESID 33 (E): CA 58.026 58.026 59.199 -1.173 RESID 33 (E): CB 27.793 27.793 29.426 -1.633 RESID 33 (E): H 8.153 8.153 7.496 0.657 RESID 34 (Q): N 119.840 119.840 118.016 1.824 RESID 34 (Q): C 177.628 177.628 178.705 -1.077 RESID 34 (Q): CA 57.976 57.976 59.249 -1.273 RESID 34 (Q): CB 27.786 27.786 28.522 -0.736 RESID 34 (Q): H 8.109 8.109 8.036 0.073 RESID 35 (E): N 119.894 119.894 119.341 0.553 RESID 35 (E): C 178.149 178.149 178.565 -0.416 RESID 35 (E): CA 58.160 58.160 58.969 -0.809 RESID 35 (E): CB 28.337 28.337 29.087 -0.750 RESID 35 (E): H 8.170 8.170 7.928 0.242 RESID 36 (A): N 123.045 123.045 122.553 0.492 RESID 36 (A): C 179.303 179.303 179.593 -0.290 RESID 36 (A): CA 53.615 53.615 54.788 -1.173 RESID 36 (A): CB 17.788 17.788 18.346 -0.558 RESID 36 (A): H 7.884 7.884 7.663 0.221 RESID 37 (L): N 119.469 119.469 119.478 -0.009 RESID 37 (L): C 178.226 178.226 178.581 -0.355 RESID 37 (L): CA 56.671 56.671 57.858 -1.187 RESID 37 (L): CB 40.965 40.965 42.123 -1.158 RESID 37 (L): H 7.907 7.907 7.876 0.031 RESID 38 (Q): N 118.655 118.655 119.257 -0.602 RESID 38 (Q): C 176.775 176.775 177.718 -0.943 RESID 38 (Q): CA 57.420 57.420 58.133 -0.713 RESID 38 (Q): CB 28.042 28.042 28.001 0.041 RESID 38 (Q): H 8.097 8.097 8.316 -0.219 RESID 39 (A): N 121.284 121.284 123.075 -1.791 RESID 39 (A): C 178.516 178.516 179.069 -0.553 RESID 39 (A): CA 53.221 53.221 54.459 -1.238 RESID 39 (A): CB 18.032 18.032 19.144 -1.112 RESID 39 (A): H 7.724 7.724 8.114 -0.390 RESID 40 (K): N 118.343 118.343 114.650 3.693 RESID 40 (K): C 176.835 176.835 177.401 -0.566 RESID 40 (K): CA 56.436 56.436 55.230 1.206 RESID 40 (K): CB 32.005 32.005 33.393 -1.388 RESID 40 (K): H 7.702 7.702 7.555 0.147 RESID 41 (V): N 118.825 118.825 122.482 -3.657 RESID 41 (V): C 175.383 175.383 174.571 0.812 RESID 41 (V): CA 62.305 62.305 63.455 -1.150 RESID 41 (V): CB 31.695 31.695 30.398 1.297 RESID 41 (V): H 7.723 7.723 8.341 -0.618 RESID 42 (D): N 122.980 122.980 118.617 4.363 RESID 42 (D): HA 4.323 4.323 4.239 0.084 RESID 42 (D): C 176.128 176.128 175.475 0.653 RESID 42 (D): CA 53.641 53.641 55.348 -1.707 RESID 42 (D): CB 40.281 40.281 40.877 -0.596 RESID 42 (D): H 8.229 8.229 8.394 -0.165 RESID 43 (A): N 123.146 123.146 123.968 -0.822 RESID 43 (A): C 178.308 178.308 178.388 -0.080 RESID 43 (A): CA 53.366 53.366 53.698 -0.332 RESID 43 (A): CB 18.215 18.215 19.212 -0.997 RESID 43 (A): H 8.095 8.095 7.981 0.114 RESID 44 (E): N 117.625 117.625 118.387 -0.762 RESID 44 (E): C 176.974 176.974 176.955 0.019 RESID 44 (E): CA 57.011 57.011 57.907 -0.896 RESID 44 (E): CB 28.434 28.434 29.853 -1.419 RESID 44 (E): H 8.173 8.173 8.294 -0.121 RESID 45 (N): N 117.214 117.214 111.768 5.446 RESID 45 (N): C 176.652 176.652 176.148 0.504 RESID 45 (N): CA 53.544 53.544 55.684 -2.140 RESID 45 (N): CB 38.334 38.334 36.205 2.129 RESID 45 (N): H 8.059 8.059 8.402 -0.343 RESID 46 (F): N 120.987 120.987 120.536 0.451 RESID 46 (F): C 176.975 176.975 177.455 -0.480 RESID 46 (F): CA 60.113 60.113 61.869 -1.756 RESID 46 (F): CB 38.290 38.290 38.878 -0.588 RESID 46 (F): H 8.163 8.163 8.363 -0.200 RESID 47 (Y): N 116.519 116.519 117.555 -1.036 RESID 47 (Y): C 176.063 176.063 177.753 -1.690 RESID 47 (Y): CA 60.569 60.569 61.603 -1.034 RESID 47 (Y): CB 36.886 36.886 38.053 -1.167 RESID 47 (Y): H 7.417 7.417 8.681 -1.264 RESID 48 (Y): N 116.519 116.519 120.751 -4.232 RESID 48 (Y): C 177.063 177.063 177.541 -0.478 RESID 48 (Y): CA 60.569 60.569 62.117 -1.548 RESID 48 (Y): CB 36.886 36.886 38.986 -2.100 RESID 48 (Y): H 7.417 7.417 7.877 -0.460 RESID 49 (V): N 118.292 118.292 118.448 -0.156 RESID 49 (V): C 177.154 177.154 177.760 -0.606 RESID 49 (V): CA 66.194 66.194 66.206 -0.012 RESID 49 (V): CB 30.389 30.389 31.625 -1.236 RESID 49 (V): H 7.439 7.439 7.897 -0.458 RESID 50 (I): N 117.581 117.581 120.798 -3.217 RESID 50 (I): C 177.307 177.307 177.656 -0.349 RESID 50 (I): CA 63.876 63.876 64.959 -1.083 RESID 50 (I): CB 35.725 35.725 37.911 -2.186 RESID 50 (I): H 7.491 7.491 8.006 -0.515 RESID 51 (L): N 120.363 120.363 120.123 0.240 RESID 51 (L): C 178.335 178.335 178.155 0.180 RESID 51 (L): CA 58.042 58.042 58.131 -0.089 RESID 51 (L): CB 40.550 40.550 41.736 -1.185 RESID 51 (L): H 7.699 7.699 7.462 0.237 RESID 53 (L): C 178.638 178.638 178.111 0.527 RESID 53 (L): CA 57.795 57.795 58.027 -0.232 RESID 53 (L): CB 40.796 40.796 42.061 -1.265 RESID 54 (M): N 117.957 117.957 118.955 -0.998 RESID 54 (M): C 178.471 178.471 178.044 0.427 RESID 54 (M): CA 58.432 58.432 57.642 0.790 RESID 54 (M): CB 31.395 31.395 31.871 -0.476 RESID 54 (M): H 8.396 8.396 7.605 0.791 RESID 56 (M): C 177.895 177.895 177.760 0.135 RESID 56 (M): CA 58.793 58.793 59.131 -0.338 RESID 57 (I): N 119.111 119.111 119.320 -0.209 RESID 57 (I): C 179.504 179.504 177.948 1.556 RESID 57 (I): CA 64.890 64.890 64.657 0.232 RESID 57 (I): CB 36.497 36.497 38.014 -1.517 RESID 57 (I): H 8.556 8.556 8.028 0.528 RESID 58 (G): N 111.097 111.097 107.015 4.082 RESID 58 (G): C 174.211 174.211 176.234 -2.023 RESID 58 (G): CA 47.038 47.038 47.207 -0.169 RESID 58 (G): H 8.745 8.745 7.913 0.832 RESID 59 (M): N 120.903 120.903 121.817 -0.914 RESID 59 (M): C 178.075 178.075 178.097 -0.022 RESID 59 (M): CA 58.763 58.763 58.249 0.514 RESID 59 (M): CB 32.415 32.415 31.855 0.560 RESID 59 (M): H 8.612 8.612 7.646 0.966 RESID 60 (F): N 117.888 117.888 119.170 -1.282 RESID 60 (F): C 177.292 177.292 177.173 0.119 RESID 60 (F): CA 60.486 60.486 62.370 -1.884 RESID 60 (F): CB 38.213 38.213 38.796 -0.583 RESID 60 (F): H 8.495 8.495 8.193 0.302 RESID 61 (S): N 115.530 115.530 115.905 -0.375 RESID 61 (S): C 175.141 175.141 176.441 -1.300 RESID 61 (S): CA 63.198 63.198 61.426 1.772 RESID 61 (S): CB 62.050 62.050 62.814 -0.764 RESID 61 (S): H 8.338 8.338 7.707 0.631 RESID 62 (F): N 121.237 121.237 123.666 -2.429 RESID 62 (F): C 176.761 176.761 177.260 -0.499 RESID 62 (F): CA 60.791 60.791 60.961 -0.170 RESID 62 (F): CB 38.124 38.124 39.201 -1.077 RESID 62 (F): H 8.077 8.077 8.451 -0.374 RESID 64 (I): N 118.608 118.608 120.172 -1.564 RESID 64 (I): C 177.805 177.805 178.062 -0.257 RESID 64 (I): CA 64.465 64.465 64.764 -0.299 RESID 64 (I): CB 35.984 35.984 37.177 -1.193 RESID 64 (I): H 7.956 7.956 7.305 0.651 RESID 65 (V): N 119.395 119.395 119.966 -0.571 RESID 65 (V): C 177.045 177.045 176.905 0.140 RESID 65 (V): CA 66.773 66.773 65.530 1.243 RESID 65 (V): CB 30.099 30.099 31.746 -1.647 RESID 65 (V): H 8.137 8.137 8.486 -0.349 RESID 67 (I): C 179.153 179.153 177.406 1.747 RESID 67 (I): CA 64.933 64.933 64.076 0.857 RESID 67 (I): CB 36.977 36.977 37.756 -0.779 RESID 68 (L): N 123.998 123.998 122.710 1.288 RESID 68 (L): HA 4.301 4.301 4.074 0.227 RESID 68 (L): CA 58.529 58.529 58.432 0.097 RESID 68 (L): CB 40.768 40.768 42.135 -1.367 RESID 68 (L): H 8.540 8.540 7.636 0.904 RESID 69 (V): N 120.584 120.584 114.578 6.006 RESID 69 (V): C 177.859 177.859 177.720 0.139 RESID 69 (V): CA 65.949 65.949 66.478 -0.529 RESID 69 (V): CB 30.847 30.847 31.044 -0.198 RESID 69 (V): H 8.173 8.173 8.175 -0.002 RESID 70 (S): N 114.121 114.121 116.162 -2.041 RESID 70 (S): CA 61.630 61.630 61.672 -0.042 RESID 70 (S): CB 62.527 62.527 63.233 -0.707 RESID 70 (S): H 7.898 7.898 7.804 0.094 RESID 71 (T): HA 4.300 4.300 4.063 0.237 RESID 71 (T): C 176.381 176.381 176.527 -0.146 RESID 71 (T): CA 65.981 65.981 65.511 0.470 RESID 71 (T): CB 68.416 68.416 68.486 -0.070 RESID 72 (V): N 121.958 121.958 122.552 -0.594 RESID 72 (V): C 177.791 177.791 177.844 -0.053 RESID 72 (V): CA 65.532 65.532 65.490 0.041 RESID 72 (V): CB 30.882 30.882 31.180 -0.298 RESID 72 (V): H 8.092 8.092 7.972 0.120 RESID 73 (K): C 178.310 178.310 179.487 -1.177 RESID 73 (K): CA 58.279 58.279 58.882 -0.603 RESID 73 (K): CB 31.350 31.350 32.210 -0.860 RESID 74 (S): N 114.589 114.589 116.105 -1.516 RESID 74 (S): C 175.895 175.895 176.208 -0.313 RESID 74 (S): CA 59.979 59.979 61.648 -1.669 RESID 74 (S): CB 62.823 62.823 62.395 0.428 RESID 74 (S): H 7.816 7.816 8.428 -0.612 RESID 75 (K): N 121.984 121.984 121.470 0.514 RESID 75 (K): C 177.649 177.649 178.274 -0.625 RESID 75 (K): CA 56.892 56.892 58.639 -1.747 RESID 75 (K): CB 31.263 31.263 32.154 -0.891 RESID 75 (K): H 7.964 7.964 7.338 0.626 RESID 76 (R): N 119.656 119.656 118.945 0.711 RESID 76 (R): C 177.010 177.010 178.266 -1.256 RESID 76 (R): CA 56.671 56.671 58.691 -2.020 RESID 76 (R): CB 29.471 29.471 30.117 -0.646 RESID 76 (R): H 7.909 7.909 7.467 0.442 RESID 77 (R): N 120.815 120.815 116.718 4.097 RESID 77 (R): C 176.633 176.633 176.158 0.475 RESID 77 (R): CA 56.355 56.355 56.163 0.192 RESID 77 (R): CB 29.718 29.718 30.173 -0.455 RESID 77 (R): H 7.860 7.860 7.636 0.224 RESID 78 (E): N 120.635 120.635 117.314 3.321 RESID 78 (E): C 176.320 176.320 175.779 0.541 RESID 78 (E): CA 56.368 56.368 57.131 -0.763 RESID 78 (E): CB 29.083 29.083 27.857 1.226 RESID 78 (E): H 8.119 8.119 7.854 0.265 RESID 79 (H): N 117.659 117.659 115.191 2.468 RESID 79 (H): C 174.583 174.583 174.810 -0.227 RESID 79 (H): CA 54.918 54.918 56.934 -2.015 RESID 79 (H): CB 28.249 28.249 29.377 -1.128 RESID 79 (H): H 8.042 8.042 8.175 -0.133 RESID 80 (S): N 116.920 116.920 115.945 0.975 RESID 80 (S): C 174.323 174.323 173.917 0.406 RESID 80 (S): CA 58.377 58.377 58.734 -0.357 RESID 80 (S): CB 63.113 63.113 63.775 -0.662 RESID 80 (S): H 8.151 8.151 8.808 -0.657 RESID 81 (N): N 120.963 120.963 118.168 2.795 RESID 81 (N): C 174.436 174.436 173.755 0.681 RESID 81 (N): CA 52.945 52.945 53.413 -0.467 RESID 81 (N): CB 38.324 38.324 39.140 -0.816 RESID 81 (N): H 8.411 8.411 8.029 0.382 RESID 83 (P): C 176.072 176.072 175.683 0.389 RESID 83 (P): CA 62.420 62.420 63.041 -0.621 RESID 83 (P): CB 33.212 33.212 32.404 0.808 RESID 84 (Y): N 124.146 124.146 121.260 2.886 RESID 84 (Y): C 176.670 176.670 175.873 0.797 RESID 84 (Y): CA 55.352 55.352 58.160 -2.808 RESID 84 (Y): CB 40.958 40.958 40.989 -0.031 RESID 84 (Y): H 8.487 8.487 8.308 0.179 RESID 86 (Q): C 177.884 177.884 176.183 1.701 RESID 86 (Q): CA 59.593 59.593 57.968 1.625 RESID 86 (Q): CB 27.335 27.335 28.643 -1.308 RESID 87 (Y): N 119.339 119.339 115.222 4.117 RESID 87 (Y): C 178.922 178.922 176.772 2.150 RESID 87 (Y): CA 57.225 57.225 59.342 -2.117 RESID 87 (Y): CB 40.155 40.155 39.772 0.383 RESID 87 (Y): H 7.981 7.981 8.263 -0.282 RESID 88 (I): C 175.951 175.951 177.549 -1.598 RESID 89 (V): N 119.921 119.921 119.134 0.787 RESID 89 (V): C 177.806 177.806 178.155 -0.349 RESID 89 (V): CA 63.289 63.289 66.430 -3.140 RESID 89 (V): CB 31.247 31.247 31.165 0.082 RESID 89 (V): H 7.397 7.397 7.670 -0.273 RESID 90 (E): N 119.266 119.266 120.051 -0.785 RESID 90 (E): C 178.316 178.316 178.643 -0.327 RESID 90 (E): CA 58.285 58.285 59.198 -0.913 RESID 90 (E): CB 31.270 31.270 29.426 1.844 RESID 90 (E): H 8.111 8.111 7.770 0.341 RESID 91 (D): C 177.542 177.542 178.607 -1.065 RESID 91 (D): CA 56.637 56.637 57.155 -0.518 RESID 91 (D): CB 38.852 38.852 40.511 -1.659 RESID 92 (W): N 120.874 120.874 121.244 -0.370 RESID 92 (W): C 177.384 177.384 178.062 -0.678 RESID 92 (W): CA 59.510 59.510 61.520 -2.010 RESID 92 (W): CB 27.817 27.817 29.818 -2.001 RESID 92 (W): H 7.852 7.852 7.942 -0.090 RESID 93 (Q): N 119.478 119.478 118.224 1.254 RESID 93 (Q): C 177.653 177.653 177.982 -0.329 RESID 93 (Q): CA 58.991 58.991 58.878 0.113 RESID 93 (Q): CB 27.205 27.205 28.026 -0.821 RESID 93 (Q): H 8.010 8.010 7.980 0.030 RESID 94 (E): N 117.531 117.531 118.471 -0.940 RESID 94 (E): C 178.798 178.798 179.056 -0.258 RESID 94 (E): CA 57.794 57.794 58.874 -1.080 RESID 94 (E): CB 28.816 28.816 29.452 -0.636 RESID 94 (E): H 7.589 7.589 7.762 -0.173 RESID 95 (K): N 119.905 119.905 120.350 -0.445 RESID 95 (K): C 178.416 178.416 178.638 -0.222 RESID 95 (K): CA 58.576 58.576 58.397 0.179 RESID 95 (K): CB 32.120 32.120 32.404 -0.284 RESID 95 (K): H 7.832 7.832 7.434 0.398 RESID 96 (Y): N 117.063 117.063 119.056 -1.993 RESID 96 (Y): C 176.535 176.535 176.558 -0.023 RESID 96 (Y): CA 58.804 58.804 60.830 -2.026 RESID 96 (Y): CB 37.106 37.106 38.507 -1.401 RESID 96 (Y): H 7.916 7.916 8.249 -0.333 RESID 97 (K): N 120.781 120.781 118.256 2.525 RESID 97 (K): C 178.281 178.281 178.283 -0.002 RESID 97 (K): CA 59.605 59.605 59.257 0.348 RESID 97 (K): CB 31.265 31.265 31.863 -0.598 RESID 97 (K): H 7.610 7.610 7.399 0.211 RESID 98 (S): N 113.319 113.319 116.078 -2.759 RESID 98 (S): C 176.355 176.355 176.597 -0.242 RESID 98 (S): CA 60.840 60.840 61.203 -0.363 RESID 98 (S): CB 61.944 61.944 62.494 -0.550 RESID 98 (S): H 8.180 8.180 7.601 0.579 RESID 99 (Q): N 121.218 121.218 120.163 1.055 RESID 99 (Q): C 178.134 178.134 178.685 -0.551 RESID 99 (Q): CA 58.234 58.234 58.463 -0.229 RESID 99 (Q): CB 27.521 27.521 28.109 -0.588 RESID 99 (Q): H 7.822 7.822 7.448 0.374 RESID 100 (I): N 119.936 119.936 119.687 0.249 RESID 100 (I): C 177.443 177.443 178.349 -0.906 RESID 100 (I): CA 63.808 63.808 63.295 0.513 RESID 100 (I): CB 36.622 36.622 37.123 -0.500 RESID 100 (I): H 7.992 7.992 7.184 0.808 RESID 101 (L): N 120.350 120.350 121.563 -1.213 RESID 101 (L): C 178.913 178.913 178.114 0.799 RESID 101 (L): CA 56.911 56.911 58.643 -1.732 RESID 101 (L): CB 40.296 40.296 41.704 -1.408 RESID 101 (L): H 7.861 7.861 8.312 -0.451 RESID 102 (N): N 117.859 117.859 116.998 0.861 RESID 102 (N): C 177.647 177.647 177.737 -0.090 RESID 102 (N): CA 54.937 54.937 56.111 -1.174 RESID 102 (N): CB 37.917 37.917 37.994 -0.077 RESID 102 (N): H 7.767 7.767 7.733 0.034 RESID 103 (L): N 122.625 122.625 120.719 1.906 RESID 103 (L): C 178.656 178.656 178.789 -0.133 RESID 103 (L): CA 57.339 57.339 57.300 0.039 RESID 103 (L): CB 40.726 40.726 41.016 -0.290 RESID 103 (L): H 8.021 8.021 7.349 0.672 RESID 104 (E): N 118.900 118.900 118.781 0.119 RESID 104 (E): C 178.825 178.825 179.311 -0.486 RESID 104 (E): CA 58.665 58.665 59.560 -0.895 RESID 104 (E): CB 27.791 27.791 28.905 -1.114 RESID 104 (E): H 8.267 8.267 7.750 0.517 RESID 105 (E): N 119.025 119.025 118.948 0.077 RESID 105 (E): C 178.532 178.532 179.179 -0.647 RESID 105 (E): CA 57.823 57.823 59.235 -1.412 RESID 105 (E): CB 28.159 28.159 29.282 -1.123 RESID 105 (E): H 8.079 8.079 7.868 0.211 RESID 106 (S): N 116.209 116.209 115.604 0.605 RESID 106 (S): C 175.406 175.406 176.450 -1.044 RESID 106 (S): CA 60.134 60.134 61.471 -1.337 RESID 106 (S): CB 62.748 62.748 62.883 -0.135 RESID 106 (S): H 7.942 7.942 7.497 0.445 RESID 107 (K): N 121.873 121.873 122.314 -0.441 RESID 107 (K): C 177.217 177.217 178.654 -1.437 RESID 107 (K): CA 59.017 59.017 59.013 0.004 RESID 107 (K): CB 31.428 31.428 32.092 -0.664 RESID 107 (K): H 7.917 7.917 7.639 0.278 RESID 108 (A): N 121.920 121.920 119.989 1.931 RESID 108 (A): C 179.577 179.577 179.459 0.118 RESID 108 (A): CA 54.338 54.338 54.975 -0.637 RESID 108 (A): CB 17.570 17.570 18.395 -0.825 RESID 108 (A): H 7.956 7.956 7.534 0.422 RESID 109 (T): N 114.512 114.512 116.868 -2.356 RESID 109 (T): C 176.373 176.373 176.895 -0.522 RESID 109 (T): CA 64.381 64.381 67.019 -2.638 RESID 109 (T): CB 68.652 68.652 68.903 -0.251 RESID 109 (T): H 7.844 7.844 7.696 0.148 RESID 110 (I): N 122.486 122.486 118.250 4.236 RESID 110 (I): C 177.059 177.059 177.239 -0.180 RESID 110 (I): CA 64.071 64.071 64.679 -0.608 RESID 110 (I): CB 36.915 36.915 37.676 -0.761 RESID 110 (I): H 8.000 8.000 8.298 -0.298 RESID 111 (H): N 118.524 118.524 120.159 -1.635 RESID 111 (H): C 176.567 176.567 177.426 -0.859 RESID 111 (H): CA 58.118 58.118 60.190 -2.072 RESID 111 (H): CB 28.153 28.153 29.939 -1.786 RESID 111 (H): H 8.324 8.324 7.746 0.578 RESID 112 (E): N 118.814 118.814 117.705 1.109 RESID 112 (E): C 177.683 177.683 178.535 -0.852 RESID 112 (E): CA 57.625 57.625 58.781 -1.156 RESID 112 (E): CB 28.429 28.429 29.359 -0.930 RESID 112 (E): H 8.110 8.110 8.000 0.110 RESID 113 (N): N 117.915 117.915 117.377 0.538 RESID 113 (N): C 176.404 176.404 177.674 -1.270 RESID 113 (N): CA 54.713 54.713 55.588 -0.875 RESID 113 (N): CB 38.811 38.811 38.525 0.286 RESID 113 (N): H 7.982 7.982 7.567 0.415 RESID 114 (I): N 119.971 119.971 119.465 0.506 RESID 114 (I): C 177.039 177.039 177.853 -0.814 RESID 114 (I): CA 63.324 63.324 63.887 -0.563 RESID 114 (I): CB 37.055 37.055 37.487 -0.432 RESID 114 (I): H 8.041 8.041 7.263 0.778 RESID 115 (G): N 108.864 108.864 107.692 1.172 RESID 115 (G): C 175.204 175.204 175.452 -0.248 RESID 115 (G): CA 45.868 45.868 46.914 -1.046 RESID 115 (G): H 7.977 7.977 7.671 0.306 RESID 116 (A): N 123.570 123.570 124.955 -1.385 RESID 116 (A): HA 4.254 4.254 4.352 -0.098 RESID 116 (A): C 178.382 178.382 179.408 -1.026 RESID 116 (A): CA 52.974 52.974 53.657 -0.683 RESID 116 (A): CB 18.106 18.106 18.412 -0.306 RESID 116 (A): H 7.818 7.818 7.662 0.156 RESID 117 (A): N 120.751 120.751 121.846 -1.095 RESID 117 (A): C 178.099 178.099 178.032 0.067 RESID 117 (A): CA 52.818 52.818 53.880 -1.062 RESID 117 (A): CB 18.130 18.130 18.486 -0.356 RESID 117 (A): H 7.766 7.766 7.898 -0.132 RESID 118 (G): N 105.627 105.627 105.661 -0.034 RESID 118 (G): C 174.144 174.144 173.462 0.682 RESID 118 (G): CA 45.505 45.505 45.208 0.297 RESID 118 (G): H 7.885 7.885 7.657 0.228 RESID 119 (F): N 119.825 119.825 121.533 -1.708 RESID 119 (F): HA 4.542 4.542 4.776 -0.234 RESID 119 (F): C 175.543 175.543 173.969 1.574 RESID 119 (F): CA 57.858 57.858 57.910 -0.051 RESID 119 (F): CB 38.866 38.866 39.752 -0.886 RESID 119 (F): H 7.730 7.730 7.843 -0.113 RESID 120 (K): N 122.164 122.164 124.817 -2.653 RESID 120 (K): C 175.748 175.748 175.738 0.010 RESID 120 (K): CA 55.644 55.644 56.302 -0.658 RESID 120 (K): CB 32.442 32.442 32.841 -0.399 RESID 120 (K): H 7.897 7.897 8.122 -0.225 RESID 121 (M): N 119.305 119.305 121.132 -1.827 RESID 121 (M): HA 4.481 4.481 4.518 -0.037 RESID 121 (M): C 175.641 175.641 176.086 -0.445 RESID 121 (M): CA 54.851 54.851 55.736 -0.885 RESID 121 (M): CB 32.855 32.855 33.035 -0.180 RESID 121 (M): H 7.937 7.937 7.710 0.227 RESID 122 (S): N 117.184 117.184 118.877 -1.693 RESID 122 (S): C 173.619 173.619 172.818 0.801 RESID 122 (S): CA 57.625 57.625 57.363 0.262 RESID 122 (S): CB 62.847 62.847 62.956 -0.109 RESID 122 (S): H 8.052 8.052 8.602 -0.550 N HA C CA CB H RESID 3 (T): -1.722 ----- -0.489 0.258 -0.630 0.008 RESID 4 (L): 0.965 ----- -0.260 -0.629 0.021 0.338 RESID 5 (S): 2.163 ----- -0.285 -0.489 -1.078 0.073 RESID 6 (N): 1.483 -0.279 -0.063 -1.404 -1.239 0.521 RESID 7 (F): 3.419 ----- -0.581 -0.178 0.224 -0.668 RESID 8 (T): -1.953 0.420 -0.786 -0.195 -1.232 0.643 RESID 9 (Q): -0.347 ----- 0.131 -1.074 -1.086 0.108 RESID 10 (T): -0.189 0.249 -0.531 -0.483 -0.687 0.171 RESID 11 (L): -0.553 ----- -0.657 -0.716 -0.563 -0.636 RESID 12 (E): -1.494 ----- -1.096 -0.214 -2.063 -0.247 RESID 13 (D): ----- ----- -0.034 1.141 0.038 ----- RESID 14 (V): -0.847 ----- 0.061 0.437 -1.066 0.939 RESID 15 (F): -2.008 ----- -0.051 -0.839 -1.573 0.012 RESID 16 (R): -0.428 ----- -0.838 -0.195 -0.666 -0.554 RESID 17 (R): -0.786 ----- 0.656 0.705 -0.811 0.327 RESID 18 (I): 0.288 ----- -1.066 -0.660 -0.432 -0.162 RESID 19 (F): -0.810 ----- -0.144 -1.234 -0.766 0.161 RESID 20 (I): -0.143 ----- -0.710 -0.118 0.226 0.512 RESID 21 (T): 0.288 ----- -0.090 -0.774 -0.902 -0.683 RESID 22 (Y): -2.513 ----- 0.054 0.953 -0.119 -0.320 RESID 23 (M): 2.572 ----- 0.277 -1.793 -0.963 -0.296 RESID 24 (D): -0.840 ----- -0.415 -0.840 -0.881 0.296 RESID 25 (N): -1.290 ----- -1.647 -1.420 -0.098 0.097 RESID 26 (W): -1.310 ----- 0.029 -2.215 -0.644 0.313 RESID 27 (R): 1.061 ----- -0.679 -0.768 -0.124 -0.013 RESID 28 (Q): 1.976 ----- -1.212 -1.468 -0.402 0.283 RESID 29 (N): -0.553 ----- -1.539 -1.710 -0.818 -0.290 RESID 30 (T): -4.467 0.673 -0.768 -4.828 0.281 -0.469 RESID 31 (T): -0.546 ----- -0.462 -3.164 0.750 0.417 RESID 32 (A): 1.756 ----- 0.359 -1.045 -0.265 0.412 RESID 33 (E): 0.178 ----- -1.373 -1.173 -1.633 0.657 RESID 34 (Q): 1.824 ----- -1.077 -1.273 -0.736 0.073 RESID 35 (E): 0.553 ----- -0.416 -0.809 -0.750 0.242 RESID 36 (A): 0.492 ----- -0.290 -1.173 -0.558 0.221 RESID 37 (L): -0.009 ----- -0.355 -1.187 -1.158 0.031 RESID 38 (Q): -0.602 ----- -0.943 -0.713 0.041 -0.219 RESID 39 (A): -1.791 ----- -0.553 -1.238 -1.112 -0.390 RESID 40 (K): 3.693 ----- -0.566 1.206 -1.388 0.147 RESID 41 (V): -3.657 ----- 0.812 -1.150 1.297 -0.618 RESID 42 (D): 4.363 0.084 0.653 -1.707 -0.596 -0.165 RESID 43 (A): -0.822 ----- -0.080 -0.332 -0.997 0.114 RESID 44 (E): -0.762 ----- 0.019 -0.896 -1.419 -0.121 RESID 45 (N): 5.446 ----- 0.504 -2.140 2.129 -0.343 RESID 46 (F): 0.451 ----- -0.480 -1.756 -0.588 -0.200 RESID 47 (Y): -1.036 ----- -1.690 -1.034 -1.167 -1.264 RESID 48 (Y): -4.232 ----- -0.478 -1.548 -2.100 -0.460 RESID 49 (V): -0.156 ----- -0.606 -0.012 -1.236 -0.458 RESID 50 (I): -3.217 ----- -0.349 -1.083 -2.186 -0.515 RESID 51 (L): 0.240 ----- 0.180 -0.089 -1.185 0.237 RESID 53 (L): ----- ----- 0.527 -0.232 -1.265 ----- RESID 54 (M): -0.998 ----- 0.427 0.790 -0.476 0.791 RESID 56 (M): ----- ----- 0.135 -0.338 ----- ----- RESID 57 (I): -0.209 ----- 1.556 0.232 -1.517 0.528 RESID 58 (G): 4.082 ----- -2.023 -0.169 ----- 0.832 RESID 59 (M): -0.914 ----- -0.022 0.514 0.560 0.966 RESID 60 (F): -1.282 ----- 0.119 -1.884 -0.583 0.302 RESID 61 (S): -0.375 ----- -1.300 1.772 -0.764 0.631 RESID 62 (F): -2.429 ----- -0.499 -0.170 -1.077 -0.374 RESID 64 (I): -1.564 ----- -0.257 -0.299 -1.193 0.651 RESID 65 (V): -0.571 ----- 0.140 1.243 -1.647 -0.349 RESID 67 (I): ----- ----- 1.747 0.857 -0.779 ----- RESID 68 (L): 1.288 0.227 ----- 0.097 -1.367 0.904 RESID 69 (V): 6.006 ----- 0.139 -0.529 -0.198 -0.002 RESID 70 (S): -2.041 ----- ----- -0.042 -0.707 0.094 RESID 71 (T): ----- 0.237 -0.146 0.470 -0.070 ----- RESID 72 (V): -0.594 ----- -0.053 0.041 -0.298 0.120 RESID 73 (K): ----- ----- -1.177 -0.603 -0.860 ----- RESID 74 (S): -1.516 ----- -0.313 -1.669 0.428 -0.612 RESID 75 (K): 0.514 ----- -0.625 -1.747 -0.891 0.626 RESID 76 (R): 0.711 ----- -1.256 -2.020 -0.646 0.442 RESID 77 (R): 4.097 ----- 0.475 0.192 -0.455 0.224 RESID 78 (E): 3.321 ----- 0.541 -0.763 1.226 0.265 RESID 79 (H): 2.468 ----- -0.227 -2.015 -1.128 -0.133 RESID 80 (S): 0.975 ----- 0.406 -0.357 -0.662 -0.657 RESID 81 (N): 2.795 ----- 0.681 -0.467 -0.816 0.382 RESID 83 (P): ----- ----- 0.389 -0.621 0.808 ----- RESID 84 (Y): 2.886 ----- 0.797 -2.808 -0.031 0.179 RESID 86 (Q): ----- ----- 1.701 1.625 -1.308 ----- RESID 87 (Y): 4.117 ----- 2.150 -2.117 0.383 -0.282 RESID 88 (I): ----- ----- -1.598 ----- ----- ----- RESID 89 (V): 0.787 ----- -0.349 -3.140 0.082 -0.273 RESID 90 (E): -0.785 ----- -0.327 -0.913 1.844 0.341 RESID 91 (D): ----- ----- -1.065 -0.518 -1.659 ----- RESID 92 (W): -0.370 ----- -0.678 -2.010 -2.001 -0.090 RESID 93 (Q): 1.254 ----- -0.329 0.113 -0.821 0.030 RESID 94 (E): -0.940 ----- -0.258 -1.080 -0.636 -0.173 RESID 95 (K): -0.445 ----- -0.222 0.179 -0.284 0.398 RESID 96 (Y): -1.993 ----- -0.023 -2.026 -1.401 -0.333 RESID 97 (K): 2.525 ----- -0.002 0.348 -0.598 0.211 RESID 98 (S): -2.759 ----- -0.242 -0.363 -0.550 0.579 RESID 99 (Q): 1.055 ----- -0.551 -0.229 -0.588 0.374 RESID 100 (I): 0.249 ----- -0.906 0.513 -0.500 0.808 RESID 101 (L): -1.213 ----- 0.799 -1.732 -1.408 -0.451 RESID 102 (N): 0.861 ----- -0.090 -1.174 -0.077 0.034 RESID 103 (L): 1.906 ----- -0.133 0.039 -0.290 0.672 RESID 104 (E): 0.119 ----- -0.486 -0.895 -1.114 0.517 RESID 105 (E): 0.077 ----- -0.647 -1.412 -1.123 0.211 RESID 106 (S): 0.605 ----- -1.044 -1.337 -0.135 0.445 RESID 107 (K): -0.441 ----- -1.437 0.004 -0.664 0.278 RESID 108 (A): 1.931 ----- 0.118 -0.637 -0.825 0.422 RESID 109 (T): -2.356 ----- -0.522 -2.638 -0.251 0.148 RESID 110 (I): 4.236 ----- -0.180 -0.608 -0.761 -0.298 RESID 111 (H): -1.635 ----- -0.859 -2.072 -1.786 0.578 RESID 112 (E): 1.109 ----- -0.852 -1.156 -0.930 0.110 RESID 113 (N): 0.538 ----- -1.270 -0.875 0.286 0.415 RESID 114 (I): 0.506 ----- -0.814 -0.563 -0.432 0.778 RESID 115 (G): 1.172 ----- -0.248 -1.046 ----- 0.306 RESID 116 (A): -1.385 -0.098 -1.026 -0.683 -0.306 0.156 RESID 117 (A): -1.095 ----- 0.067 -1.062 -0.356 -0.132 RESID 118 (G): -0.034 ----- 0.682 0.297 ----- 0.228 RESID 119 (F): -1.708 -0.234 1.574 -0.051 -0.886 -0.113 RESID 120 (K): -2.653 ----- 0.010 -0.658 -0.399 -0.225 RESID 121 (M): -1.827 -0.037 -0.445 -0.885 -0.180 0.227 RESID 122 (S): -1.693 ----- 0.801 0.262 -0.109 -0.550 DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 104 Average Difference: -0.101 +/- 2.015 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 10 Average Difference: -0.124 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 113 Average Difference: 0.283 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 114 Average Difference: 0.734 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 110 Average Difference: 0.621 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 104 Average Difference: -0.091 +/- 0.430 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.129 -3.102 RESID 2 (S): CA 56.474 56.474 57.361 -0.887 RESID 2 (S): CB 63.484 63.484 66.667 -3.183 RESID 3 (T): N 119.004 119.004 115.987 3.017 RESID 3 (T): C 175.867 175.867 176.011 -0.144 RESID 3 (T): CA 65.068 65.068 64.759 0.309 RESID 3 (T): CB 68.441 68.441 68.762 -0.321 RESID 3 (T): H 8.964 8.964 8.624 0.340 RESID 4 (L): N 121.518 121.518 120.802 0.716 RESID 4 (L): C 178.886 178.886 178.924 -0.038 RESID 4 (L): CA 57.246 57.246 57.647 -0.401 RESID 4 (L): CB 40.645 40.645 41.603 -0.958 RESID 4 (L): H 8.487 8.487 7.781 0.706 RESID 5 (S): N 117.162 117.162 114.851 2.311 RESID 5 (S): C 176.676 176.676 176.720 -0.044 RESID 5 (S): CA 60.827 60.827 61.622 -0.795 RESID 5 (S): CB 61.776 61.776 62.602 -0.826 RESID 5 (S): H 8.289 8.289 8.130 0.159 RESID 6 (N): N 122.387 122.387 120.244 2.143 RESID 6 (N): HA 4.230 4.230 4.466 -0.236 RESID 6 (N): C 177.833 177.833 177.571 0.262 RESID 6 (N): CA 55.400 55.400 56.530 -1.130 RESID 6 (N): CB 37.348 37.348 38.345 -0.997 RESID 6 (N): H 8.160 8.160 7.467 0.693 RESID 7 (F): N 121.724 121.724 119.471 2.253 RESID 7 (F): C 177.171 177.171 177.057 0.114 RESID 7 (F): CA 60.731 60.731 61.896 -1.165 RESID 7 (F): CB 38.693 38.693 39.245 -0.552 RESID 7 (F): H 8.254 8.254 8.053 0.201 RESID 8 (T): N 113.736 113.736 115.943 -2.207 RESID 8 (T): HA 4.278 4.278 4.009 0.269 RESID 8 (T): C 176.016 176.016 176.680 -0.664 RESID 8 (T): CA 66.400 66.400 67.123 -0.723 RESID 8 (T): CB 67.084 67.084 68.385 -1.301 RESID 8 (T): H 8.399 8.399 7.927 0.472 RESID 9 (Q): N 121.349 121.349 121.310 0.039 RESID 9 (Q): C 178.464 178.464 178.231 0.233 RESID 9 (Q): CA 58.448 58.448 59.619 -1.171 RESID 9 (Q): CB 27.564 27.564 28.307 -0.743 RESID 9 (Q): H 7.942 7.942 7.930 0.012 RESID 10 (T): N 117.451 117.451 113.992 3.459 RESID 10 (T): HA 4.278 4.278 3.940 0.338 RESID 10 (T): C 176.380 176.380 176.753 -0.373 RESID 10 (T): CA 66.353 66.353 66.005 0.348 RESID 10 (T): CB 67.910 67.910 68.523 -0.613 RESID 10 (T): H 7.767 7.767 7.576 0.191 RESID 11 (L): N 121.448 121.448 122.242 -0.794 RESID 11 (L): C 178.255 178.255 178.892 -0.637 RESID 11 (L): CA 57.614 57.614 58.025 -0.411 RESID 11 (L): CB 40.574 40.574 41.778 -1.204 RESID 11 (L): H 7.958 7.958 7.668 0.290 RESID 12 (E): N 117.911 117.911 119.910 -1.999 RESID 12 (E): C 177.809 177.809 179.056 -1.247 RESID 12 (E): CA 59.675 59.675 59.958 -0.283 RESID 12 (E): CB 27.358 27.358 29.410 -2.052 RESID 12 (E): H 8.206 8.206 8.443 -0.237 RESID 13 (D): C 178.880 178.880 179.059 -0.179 RESID 13 (D): CA 58.468 58.468 57.809 0.659 RESID 13 (D): CB 40.613 40.613 40.619 -0.006 RESID 14 (V): N 118.703 118.703 119.773 -1.070 RESID 14 (V): C 177.885 177.885 177.667 0.218 RESID 14 (V): CA 66.212 66.212 66.174 0.038 RESID 14 (V): CB 30.614 30.614 31.912 -1.298 RESID 14 (V): H 8.943 8.943 7.443 1.500 RESID 15 (F): N 118.897 118.897 120.850 -1.953 RESID 15 (F): C 177.542 177.542 177.398 0.144 RESID 15 (F): CA 61.165 61.165 61.525 -0.360 RESID 15 (F): CB 37.723 37.723 39.278 -1.555 RESID 15 (F): H 8.379 8.379 8.652 -0.273 RESID 16 (R): N 119.285 119.285 119.593 -0.308 RESID 16 (R): C 177.852 177.852 178.474 -0.622 RESID 16 (R): CA 59.972 59.972 59.927 0.045 RESID 16 (R): CB 29.491 29.491 30.067 -0.576 RESID 16 (R): H 8.455 8.455 8.916 -0.461 RESID 17 (R): N 117.721 117.721 119.344 -1.623 RESID 17 (R): C 179.606 179.606 178.847 0.759 RESID 17 (R): CA 58.965 58.965 59.269 -0.304 RESID 17 (R): CB 29.220 29.220 30.270 -1.050 RESID 17 (R): H 7.816 7.816 7.552 0.264 RESID 18 (I): N 121.097 121.097 121.069 0.028 RESID 18 (I): C 177.115 177.115 178.089 -0.974 RESID 18 (I): CA 64.570 64.570 65.286 -0.716 RESID 18 (I): CB 37.150 37.150 37.800 -0.650 RESID 18 (I): H 8.180 8.180 8.384 -0.204 RESID 19 (F): N 120.545 120.545 120.998 -0.453 RESID 19 (F): C 177.154 177.154 177.348 -0.194 RESID 19 (F): CA 61.665 61.665 62.482 -0.817 RESID 19 (F): CB 38.609 38.609 39.056 -0.447 RESID 19 (F): H 8.407 8.407 7.878 0.529 RESID 20 (I): N 118.206 118.206 118.577 -0.371 RESID 20 (I): C 177.915 177.915 178.571 -0.656 RESID 20 (I): CA 63.965 63.965 63.960 0.005 RESID 20 (I): CB 36.828 36.828 36.536 0.292 RESID 20 (I): H 8.350 8.350 7.760 0.590 RESID 21 (T): N 116.423 116.423 116.373 0.050 RESID 21 (T): C 176.419 176.419 176.284 0.135 RESID 21 (T): CA 66.069 66.069 66.559 -0.490 RESID 21 (T): CB 68.168 68.168 68.822 -0.654 RESID 21 (T): H 7.692 7.692 8.486 -0.794 RESID 22 (Y): N 121.108 121.108 123.346 -2.238 RESID 22 (Y): C 177.398 177.398 176.864 0.534 RESID 22 (Y): CA 60.953 60.953 59.997 0.956 RESID 22 (Y): CB 37.643 37.643 38.034 -0.391 RESID 22 (Y): H 8.028 8.028 8.400 -0.372 RESID 23 (M): N 118.337 118.337 115.962 2.375 RESID 23 (M): C 178.156 178.156 178.386 -0.230 RESID 23 (M): CA 57.078 57.078 57.880 -0.802 RESID 23 (M): CB 30.583 30.583 31.192 -0.609 RESID 23 (M): H 8.135 8.135 8.416 -0.281 RESID 24 (D): N 118.883 118.883 119.848 -0.965 RESID 24 (D): C 177.682 177.682 178.681 -0.999 RESID 24 (D): CA 56.222 56.222 57.245 -1.023 RESID 24 (D): CB 39.820 39.820 40.648 -0.828 RESID 24 (D): H 8.208 8.208 7.799 0.409 RESID 25 (N): N 116.989 116.989 118.977 -1.988 RESID 25 (N): C 176.452 176.452 177.753 -1.301 RESID 25 (N): CA 54.859 54.859 55.657 -0.798 RESID 25 (N): CB 38.679 38.679 38.543 0.136 RESID 25 (N): H 7.746 7.746 7.813 -0.067 RESID 26 (W): N 120.811 120.811 121.001 -0.190 RESID 26 (W): C 177.694 177.694 177.622 0.072 RESID 26 (W): CA 58.922 58.922 60.710 -1.788 RESID 26 (W): CB 28.772 28.772 29.078 -0.306 RESID 26 (W): H 7.951 7.951 7.302 0.649 RESID 27 (R): N 119.926 119.926 118.903 1.023 RESID 27 (R): C 177.355 177.355 179.094 -1.739 RESID 27 (R): CA 57.844 57.844 59.108 -1.264 RESID 27 (R): CB 29.249 29.249 29.935 -0.686 RESID 27 (R): H 7.971 7.971 7.832 0.139 RESID 28 (Q): N 118.022 118.022 117.814 0.208 RESID 28 (Q): C 176.547 176.547 177.797 -1.250 RESID 28 (Q): CA 56.751 56.751 58.529 -1.778 RESID 28 (Q): CB 28.167 28.167 28.537 -0.370 RESID 28 (Q): H 7.868 7.868 7.928 -0.060 RESID 29 (N): N 118.257 118.257 117.766 0.491 RESID 29 (N): C 175.576 175.576 176.557 -0.981 RESID 29 (N): CA 53.311 53.311 54.862 -1.551 RESID 29 (N): CB 38.530 38.530 37.901 0.629 RESID 29 (N): H 7.915 7.915 7.742 0.172 RESID 30 (T): N 113.464 113.464 116.028 -2.564 RESID 30 (T): HA 4.348 4.348 3.705 0.643 RESID 30 (T): C 175.453 175.453 176.203 -0.750 RESID 30 (T): CA 62.528 62.528 66.261 -3.733 RESID 30 (T): CB 69.103 69.103 68.000 1.103 RESID 30 (T): H 7.840 7.840 7.106 0.734 RESID 31 (T): N 116.868 116.868 116.169 0.699 RESID 31 (T): C 175.450 175.450 175.517 -0.067 RESID 31 (T): CA 63.705 63.705 65.357 -1.652 RESID 31 (T): CB 69.132 69.132 68.632 0.500 RESID 31 (T): H 7.955 7.955 7.421 0.534 RESID 32 (A): N 124.803 124.803 123.091 1.712 RESID 32 (A): C 179.686 179.686 179.574 0.112 RESID 32 (A): CA 53.748 53.748 54.702 -0.954 RESID 32 (A): CB 17.669 17.669 18.208 -0.539 RESID 32 (A): H 8.226 8.226 7.392 0.834 RESID 33 (E): N 118.847 118.847 117.622 1.225 RESID 33 (E): C 177.525 177.525 178.847 -1.322 RESID 33 (E): CA 58.026 58.026 59.282 -1.256 RESID 33 (E): CB 27.793 27.793 29.145 -1.352 RESID 33 (E): H 8.153 8.153 7.663 0.490 RESID 34 (Q): N 119.840 119.840 118.728 1.112 RESID 34 (Q): C 177.628 177.628 178.157 -0.529 RESID 34 (Q): CA 57.976 57.976 58.890 -0.914 RESID 34 (Q): CB 27.786 27.786 28.333 -0.547 RESID 34 (Q): H 8.109 8.109 7.733 0.376 RESID 35 (E): N 119.894 119.894 119.165 0.729 RESID 35 (E): C 178.149 178.149 178.481 -0.332 RESID 35 (E): CA 58.160 58.160 59.354 -1.194 RESID 35 (E): CB 28.337 28.337 29.185 -0.848 RESID 35 (E): H 8.170 8.170 7.665 0.505 RESID 36 (A): N 123.045 123.045 121.251 1.794 RESID 36 (A): C 179.303 179.303 179.408 -0.105 RESID 36 (A): CA 53.615 53.615 54.608 -0.993 RESID 36 (A): CB 17.788 17.788 18.069 -0.281 RESID 36 (A): H 7.884 7.884 7.477 0.407 RESID 37 (L): N 119.469 119.469 119.215 0.254 RESID 37 (L): C 178.226 178.226 178.031 0.195 RESID 37 (L): CA 56.671 56.671 57.890 -1.219 RESID 37 (L): CB 40.965 40.965 41.939 -0.974 RESID 37 (L): H 7.907 7.907 7.692 0.215 RESID 38 (Q): N 118.655 118.655 116.760 1.895 RESID 38 (Q): C 176.775 176.775 177.479 -0.704 RESID 38 (Q): CA 57.420 57.420 58.136 -0.716 RESID 38 (Q): CB 28.042 28.042 28.057 -0.015 RESID 38 (Q): H 8.097 8.097 7.733 0.364 RESID 39 (A): N 121.284 121.284 123.342 -2.058 RESID 39 (A): C 178.516 178.516 178.786 -0.270 RESID 39 (A): CA 53.221 53.221 54.322 -1.101 RESID 39 (A): CB 18.032 18.032 18.621 -0.589 RESID 39 (A): H 7.724 7.724 7.399 0.325 RESID 40 (K): N 118.343 118.343 116.634 1.709 RESID 40 (K): C 176.835 176.835 176.358 0.477 RESID 40 (K): CA 56.436 56.436 55.661 0.775 RESID 40 (K): CB 32.005 32.005 33.007 -1.002 RESID 40 (K): H 7.702 7.702 7.738 -0.036 RESID 41 (V): N 118.825 118.825 119.877 -1.052 RESID 41 (V): C 175.383 175.383 174.815 0.568 RESID 41 (V): CA 62.305 62.305 63.581 -1.276 RESID 41 (V): CB 31.695 31.695 31.580 0.115 RESID 41 (V): H 7.723 7.723 7.184 0.539 RESID 42 (D): N 122.980 122.980 117.314 5.666 RESID 42 (D): HA 4.323 4.323 4.378 -0.055 RESID 42 (D): C 176.128 176.128 176.339 -0.211 RESID 42 (D): CA 53.641 53.641 55.624 -1.984 RESID 42 (D): CB 40.281 40.281 39.635 0.646 RESID 42 (D): H 8.229 8.229 8.269 -0.040 RESID 43 (A): N 123.146 123.146 121.534 1.612 RESID 43 (A): C 178.308 178.308 179.022 -0.714 RESID 43 (A): CA 53.366 53.366 54.622 -1.256 RESID 43 (A): CB 18.215 18.215 19.110 -0.895 RESID 43 (A): H 8.095 8.095 8.058 0.037 RESID 44 (E): N 117.625 117.625 117.897 -0.272 RESID 44 (E): C 176.974 176.974 176.228 0.746 RESID 44 (E): CA 57.011 57.011 57.588 -0.577 RESID 44 (E): CB 28.434 28.434 29.757 -1.323 RESID 44 (E): H 8.173 8.173 8.675 -0.502 RESID 45 (N): N 117.214 117.214 113.065 4.149 RESID 45 (N): C 176.652 176.652 176.054 0.598 RESID 45 (N): CA 53.544 53.544 54.770 -1.226 RESID 45 (N): CB 38.334 38.334 37.090 1.244 RESID 45 (N): H 8.059 8.059 8.512 -0.453 RESID 46 (F): N 120.987 120.987 117.909 3.078 RESID 46 (F): C 176.975 176.975 176.401 0.574 RESID 46 (F): CA 60.113 60.113 60.213 -0.100 RESID 46 (F): CB 38.290 38.290 38.626 -0.335 RESID 46 (F): H 8.163 8.163 7.924 0.239 RESID 47 (Y): N 116.519 116.519 115.781 0.738 RESID 47 (Y): C 176.063 176.063 177.613 -1.550 RESID 47 (Y): CA 60.569 60.569 61.252 -0.683 RESID 47 (Y): CB 36.886 36.886 37.151 -0.265 RESID 47 (Y): H 7.417 7.417 7.471 -0.054 RESID 48 (Y): N 116.519 116.519 118.071 -1.552 RESID 48 (Y): C 177.063 177.063 177.755 -0.692 RESID 48 (Y): CA 60.569 60.569 61.951 -1.382 RESID 48 (Y): CB 36.886 36.886 37.804 -0.918 RESID 48 (Y): H 7.417 7.417 7.644 -0.227 RESID 49 (V): N 118.292 118.292 120.037 -1.745 RESID 49 (V): C 177.154 177.154 177.595 -0.441 RESID 49 (V): CA 66.194 66.194 66.696 -0.502 RESID 49 (V): CB 30.389 30.389 31.317 -0.927 RESID 49 (V): H 7.439 7.439 7.244 0.195 RESID 50 (I): N 117.581 117.581 119.721 -2.140 RESID 50 (I): C 177.307 177.307 178.051 -0.744 RESID 50 (I): CA 63.876 63.876 65.156 -1.280 RESID 50 (I): CB 35.725 35.725 37.485 -1.760 RESID 50 (I): H 7.491 7.491 7.663 -0.172 RESID 51 (L): N 120.363 120.363 121.366 -1.003 RESID 51 (L): C 178.335 178.335 178.657 -0.322 RESID 51 (L): CA 58.042 58.042 58.479 -0.437 RESID 51 (L): CB 40.550 40.550 41.793 -1.243 RESID 51 (L): H 7.699 7.699 7.413 0.286 RESID 53 (L): C 178.638 178.638 178.872 -0.234 RESID 53 (L): CA 57.795 57.795 58.164 -0.369 RESID 53 (L): CB 40.796 40.796 42.135 -1.339 RESID 54 (M): N 117.957 117.957 118.746 -0.789 RESID 54 (M): C 178.471 178.471 178.351 0.120 RESID 54 (M): CA 58.432 58.432 58.361 0.071 RESID 54 (M): CB 31.395 31.395 31.920 -0.525 RESID 54 (M): H 8.396 8.396 8.194 0.202 RESID 56 (M): C 177.895 177.895 178.844 -0.949 RESID 56 (M): CA 58.793 58.793 58.878 -0.085 RESID 57 (I): N 119.111 119.111 118.106 1.005 RESID 57 (I): C 179.504 179.504 178.450 1.054 RESID 57 (I): CA 64.890 64.890 65.271 -0.381 RESID 57 (I): CB 36.497 36.497 36.421 0.076 RESID 57 (I): H 8.556 8.556 8.090 0.466 RESID 58 (G): N 111.097 111.097 108.206 2.891 RESID 58 (G): C 174.211 174.211 176.604 -2.393 RESID 58 (G): CA 47.038 47.038 47.096 -0.058 RESID 58 (G): H 8.745 8.745 8.361 0.384 RESID 59 (M): N 120.903 120.903 121.771 -0.868 RESID 59 (M): C 178.075 178.075 178.393 -0.318 RESID 59 (M): CA 58.763 58.763 59.371 -0.608 RESID 59 (M): CB 32.415 32.415 32.665 -0.250 RESID 59 (M): H 8.612 8.612 8.012 0.600 RESID 60 (F): N 117.888 117.888 121.125 -3.237 RESID 60 (F): C 177.292 177.292 176.991 0.301 RESID 60 (F): CA 60.486 60.486 60.440 0.046 RESID 60 (F): CB 38.213 38.213 38.967 -0.754 RESID 60 (F): H 8.495 8.495 9.199 -0.704 RESID 61 (S): N 115.530 115.530 116.115 -0.585 RESID 61 (S): C 175.141 175.141 176.432 -1.291 RESID 61 (S): CA 63.198 63.198 62.125 1.073 RESID 61 (S): CB 62.050 62.050 62.989 -0.938 RESID 61 (S): H 8.338 8.338 8.404 -0.066 RESID 62 (F): N 121.237 121.237 122.348 -1.111 RESID 62 (F): C 176.761 176.761 177.002 -0.241 RESID 62 (F): CA 60.791 60.791 62.292 -1.501 RESID 62 (F): CB 38.124 38.124 39.208 -1.084 RESID 62 (F): H 8.077 8.077 8.010 0.067 RESID 64 (I): N 118.608 118.608 118.281 0.327 RESID 64 (I): C 177.805 177.805 178.362 -0.557 RESID 64 (I): CA 64.465 64.465 63.352 1.113 RESID 64 (I): CB 35.984 35.984 35.945 0.039 RESID 64 (I): H 7.956 7.956 7.207 0.749 RESID 65 (V): N 119.395 119.395 120.679 -1.284 RESID 65 (V): C 177.045 177.045 177.410 -0.365 RESID 65 (V): CA 66.773 66.773 66.803 -0.030 RESID 65 (V): CB 30.099 30.099 31.208 -1.109 RESID 65 (V): H 8.137 8.137 7.473 0.664 RESID 67 (I): C 179.153 179.153 177.564 1.589 RESID 67 (I): CA 64.933 64.933 64.499 0.434 RESID 67 (I): CB 36.977 36.977 37.534 -0.557 RESID 68 (L): N 123.998 123.998 121.814 2.184 RESID 68 (L): HA 4.301 4.301 4.086 0.215 RESID 68 (L): CA 58.529 58.529 58.666 -0.137 RESID 68 (L): CB 40.768 40.768 41.618 -0.850 RESID 68 (L): H 8.540 8.540 7.689 0.851 RESID 69 (V): N 120.584 120.584 116.902 3.682 RESID 69 (V): C 177.859 177.859 177.718 0.141 RESID 69 (V): CA 65.949 65.949 66.928 -0.979 RESID 69 (V): CB 30.847 30.847 31.190 -0.343 RESID 69 (V): H 8.173 8.173 7.883 0.290 RESID 70 (S): N 114.121 114.121 116.147 -2.026 RESID 70 (S): CA 61.630 61.630 62.152 -0.522 RESID 70 (S): CB 62.527 62.527 63.044 -0.516 RESID 70 (S): H 7.898 7.898 7.772 0.126 RESID 71 (T): HA 4.300 4.300 4.066 0.234 RESID 71 (T): C 176.381 176.381 176.822 -0.441 RESID 71 (T): CA 65.981 65.981 65.558 0.423 RESID 71 (T): CB 68.416 68.416 68.200 0.216 RESID 72 (V): N 121.958 121.958 123.066 -1.108 RESID 72 (V): C 177.791 177.791 177.529 0.262 RESID 72 (V): CA 65.532 65.532 67.229 -1.697 RESID 72 (V): CB 30.882 30.882 31.527 -0.645 RESID 72 (V): H 8.092 8.092 8.248 -0.156 RESID 73 (K): C 178.310 178.310 178.295 0.015 RESID 73 (K): CA 58.279 58.279 59.373 -1.095 RESID 73 (K): CB 31.350 31.350 32.290 -0.940 RESID 74 (S): N 114.589 114.589 114.641 -0.052 RESID 74 (S): C 175.895 175.895 176.946 -1.051 RESID 74 (S): CA 59.979 59.979 61.398 -1.419 RESID 74 (S): CB 62.823 62.823 63.027 -0.204 RESID 74 (S): H 7.816 7.816 8.206 -0.390 RESID 75 (K): N 121.984 121.984 122.698 -0.714 RESID 75 (K): C 177.649 177.649 178.559 -0.910 RESID 75 (K): CA 56.892 56.892 58.887 -1.995 RESID 75 (K): CB 31.263 31.263 32.465 -1.202 RESID 75 (K): H 7.964 7.964 7.791 0.173 RESID 76 (R): N 119.656 119.656 116.442 3.214 RESID 76 (R): C 177.010 177.010 176.064 0.946 RESID 76 (R): CA 56.671 56.671 56.592 0.079 RESID 76 (R): CB 29.471 29.471 30.520 -1.049 RESID 76 (R): H 7.909 7.909 7.619 0.290 RESID 77 (R): N 120.815 120.815 119.858 0.957 RESID 77 (R): C 176.633 176.633 175.027 1.606 RESID 77 (R): CA 56.355 56.355 57.130 -0.775 RESID 77 (R): CB 29.718 29.718 28.434 1.284 RESID 77 (R): H 7.860 7.860 7.691 0.169 RESID 78 (E): N 120.635 120.635 119.640 0.995 RESID 78 (E): C 176.320 176.320 174.441 1.879 RESID 78 (E): CA 56.368 56.368 55.877 0.491 RESID 78 (E): CB 29.083 29.083 32.318 -3.235 RESID 78 (E): H 8.119 8.119 8.226 -0.107 RESID 79 (H): N 117.659 117.659 120.850 -3.191 RESID 79 (H): C 174.583 174.583 174.103 0.480 RESID 79 (H): CA 54.918 54.918 55.685 -0.768 RESID 79 (H): CB 28.249 28.249 29.473 -1.224 RESID 79 (H): H 8.042 8.042 8.578 -0.536 RESID 80 (S): N 116.920 116.920 118.993 -2.073 RESID 80 (S): C 174.323 174.323 173.264 1.059 RESID 80 (S): CA 58.377 58.377 57.019 1.358 RESID 80 (S): CB 63.113 63.113 65.402 -2.289 RESID 80 (S): H 8.151 8.151 8.340 -0.189 RESID 81 (N): N 120.963 120.963 120.009 0.954 RESID 81 (N): C 174.436 174.436 174.124 0.312 RESID 81 (N): CA 52.945 52.945 53.158 -0.213 RESID 81 (N): CB 38.324 38.324 39.040 -0.716 RESID 81 (N): H 8.411 8.411 8.497 -0.086 RESID 83 (P): C 176.072 176.072 175.848 0.224 RESID 83 (P): CA 62.420 62.420 62.609 -0.189 RESID 83 (P): CB 33.212 33.212 32.112 1.100 RESID 84 (Y): N 124.146 124.146 121.612 2.534 RESID 84 (Y): C 176.670 176.670 175.099 1.571 RESID 84 (Y): CA 55.352 55.352 57.298 -1.946 RESID 84 (Y): CB 40.958 40.958 38.233 2.725 RESID 84 (Y): H 8.487 8.487 8.262 0.225 RESID 86 (Q): C 177.884 177.884 176.595 1.289 RESID 86 (Q): CA 59.593 59.593 58.371 1.222 RESID 86 (Q): CB 27.335 27.335 28.818 -1.483 RESID 87 (Y): N 119.339 119.339 117.729 1.610 RESID 87 (Y): C 178.922 178.922 176.904 2.018 RESID 87 (Y): CA 57.225 57.225 58.690 -1.465 RESID 87 (Y): CB 40.155 40.155 37.654 2.501 RESID 87 (Y): H 7.981 7.981 8.052 -0.071 RESID 88 (I): C 175.951 175.951 177.170 -1.219 RESID 89 (V): N 119.921 119.921 116.628 3.293 RESID 89 (V): C 177.806 177.806 177.887 -0.081 RESID 89 (V): CA 63.289 63.289 66.539 -3.250 RESID 89 (V): CB 31.247 31.247 30.788 0.459 RESID 89 (V): H 7.397 7.397 7.459 -0.062 RESID 90 (E): N 119.266 119.266 121.036 -1.770 RESID 90 (E): C 178.316 178.316 178.361 -0.045 RESID 90 (E): CA 58.285 58.285 59.245 -0.960 RESID 90 (E): CB 31.270 31.270 29.671 1.599 RESID 90 (E): H 8.111 8.111 7.686 0.425 RESID 91 (D): C 177.542 177.542 178.179 -0.637 RESID 91 (D): CA 56.637 56.637 58.128 -1.491 RESID 91 (D): CB 38.852 38.852 40.825 -1.973 RESID 92 (W): N 120.874 120.874 120.846 0.028 RESID 92 (W): C 177.384 177.384 178.452 -1.068 RESID 92 (W): CA 59.510 59.510 61.769 -2.259 RESID 92 (W): CB 27.817 27.817 29.654 -1.837 RESID 92 (W): H 7.852 7.852 7.880 -0.028 RESID 93 (Q): N 119.478 119.478 118.354 1.124 RESID 93 (Q): C 177.653 177.653 178.205 -0.552 RESID 93 (Q): CA 58.991 58.991 59.266 -0.275 RESID 93 (Q): CB 27.205 27.205 28.459 -1.254 RESID 93 (Q): H 8.010 8.010 7.875 0.135 RESID 94 (E): N 117.531 117.531 119.254 -1.723 RESID 94 (E): C 178.798 178.798 179.107 -0.309 RESID 94 (E): CA 57.794 57.794 58.974 -1.180 RESID 94 (E): CB 28.816 28.816 29.766 -0.950 RESID 94 (E): H 7.589 7.589 8.383 -0.794 RESID 95 (K): N 119.905 119.905 120.513 -0.608 RESID 95 (K): C 178.416 178.416 178.507 -0.091 RESID 95 (K): CA 58.576 58.576 58.500 0.076 RESID 95 (K): CB 32.120 32.120 32.516 -0.396 RESID 95 (K): H 7.832 7.832 7.725 0.107 RESID 96 (Y): N 117.063 117.063 119.690 -2.627 RESID 96 (Y): C 176.535 176.535 177.244 -0.709 RESID 96 (Y): CA 58.804 58.804 60.251 -1.447 RESID 96 (Y): CB 37.106 37.106 37.757 -0.651 RESID 96 (Y): H 7.916 7.916 8.309 -0.393 RESID 97 (K): N 120.781 120.781 118.622 2.159 RESID 97 (K): C 178.281 178.281 178.887 -0.606 RESID 97 (K): CA 59.605 59.605 58.976 0.629 RESID 97 (K): CB 31.265 31.265 31.993 -0.728 RESID 97 (K): H 7.610 7.610 7.364 0.246 RESID 98 (S): N 113.319 113.319 115.552 -2.233 RESID 98 (S): C 176.355 176.355 176.435 -0.080 RESID 98 (S): CA 60.840 60.840 60.951 -0.111 RESID 98 (S): CB 61.944 61.944 62.797 -0.853 RESID 98 (S): H 8.180 8.180 7.635 0.545 RESID 99 (Q): N 121.218 121.218 119.574 1.644 RESID 99 (Q): C 178.134 178.134 178.321 -0.187 RESID 99 (Q): CA 58.234 58.234 58.748 -0.514 RESID 99 (Q): CB 27.521 27.521 28.476 -0.955 RESID 99 (Q): H 7.822 7.822 7.377 0.445 RESID 100 (I): N 119.936 119.936 116.464 3.472 RESID 100 (I): C 177.443 177.443 177.105 0.338 RESID 100 (I): CA 63.808 63.808 63.913 -0.105 RESID 100 (I): CB 36.622 36.622 37.509 -0.887 RESID 100 (I): H 7.992 7.992 7.089 0.903 RESID 101 (L): N 120.350 120.350 121.601 -1.251 RESID 101 (L): C 178.913 178.913 178.644 0.269 RESID 101 (L): CA 56.911 56.911 58.127 -1.216 RESID 101 (L): CB 40.296 40.296 41.716 -1.420 RESID 101 (L): H 7.861 7.861 7.296 0.565 RESID 102 (N): N 117.859 117.859 116.398 1.461 RESID 102 (N): C 177.647 177.647 177.357 0.290 RESID 102 (N): CA 54.937 54.937 55.769 -0.832 RESID 102 (N): CB 37.917 37.917 38.343 -0.426 RESID 102 (N): H 7.767 7.767 7.624 0.143 RESID 103 (L): N 122.625 122.625 120.346 2.279 RESID 103 (L): C 178.656 178.656 178.067 0.589 RESID 103 (L): CA 57.339 57.339 57.974 -0.635 RESID 103 (L): CB 40.726 40.726 41.730 -1.004 RESID 103 (L): H 8.021 8.021 7.437 0.584 RESID 104 (E): N 118.900 118.900 117.586 1.314 RESID 104 (E): C 178.825 178.825 178.679 0.146 RESID 104 (E): CA 58.665 58.665 59.317 -0.652 RESID 104 (E): CB 27.791 27.791 29.116 -1.325 RESID 104 (E): H 8.267 8.267 7.787 0.480 RESID 105 (E): N 119.025 119.025 118.879 0.146 RESID 105 (E): C 178.532 178.532 178.687 -0.155 RESID 105 (E): CA 57.823 57.823 59.155 -1.332 RESID 105 (E): CB 28.159 28.159 29.345 -1.186 RESID 105 (E): H 8.079 8.079 8.005 0.074 RESID 106 (S): N 116.209 116.209 114.618 1.591 RESID 106 (S): C 175.406 175.406 176.277 -0.871 RESID 106 (S): CA 60.134 60.134 61.243 -1.109 RESID 106 (S): CB 62.748 62.748 62.815 -0.067 RESID 106 (S): H 7.942 7.942 7.769 0.173 RESID 107 (K): N 121.873 121.873 120.722 1.151 RESID 107 (K): C 177.217 177.217 178.158 -0.941 RESID 107 (K): CA 59.017 59.017 59.366 -0.349 RESID 107 (K): CB 31.428 31.428 32.263 -0.835 RESID 107 (K): H 7.917 7.917 7.619 0.298 RESID 108 (A): N 121.920 121.920 121.356 0.564 RESID 108 (A): C 179.577 179.577 179.627 -0.050 RESID 108 (A): CA 54.338 54.338 54.834 -0.496 RESID 108 (A): CB 17.570 17.570 18.333 -0.763 RESID 108 (A): H 7.956 7.956 7.477 0.479 RESID 109 (T): N 114.512 114.512 116.115 -1.603 RESID 109 (T): C 176.373 176.373 176.602 -0.229 RESID 109 (T): CA 64.381 64.381 66.812 -2.431 RESID 109 (T): CB 68.652 68.652 68.723 -0.071 RESID 109 (T): H 7.844 7.844 8.057 -0.213 RESID 110 (I): N 122.486 122.486 120.876 1.610 RESID 110 (I): C 177.059 177.059 178.022 -0.963 RESID 110 (I): CA 64.071 64.071 64.119 -0.048 RESID 110 (I): CB 36.915 36.915 36.968 -0.053 RESID 110 (I): H 8.000 8.000 8.040 -0.040 RESID 111 (H): N 118.524 118.524 117.712 0.812 RESID 111 (H): C 176.567 176.567 177.817 -1.250 RESID 111 (H): CA 58.118 58.118 58.764 -0.646 RESID 111 (H): CB 28.153 28.153 29.488 -1.335 RESID 111 (H): H 8.324 8.324 7.624 0.700 RESID 112 (E): N 118.814 118.814 119.307 -0.493 RESID 112 (E): C 177.683 177.683 178.811 -1.128 RESID 112 (E): CA 57.625 57.625 58.888 -1.263 RESID 112 (E): CB 28.429 28.429 29.377 -0.948 RESID 112 (E): H 8.110 8.110 7.809 0.301 RESID 113 (N): N 117.915 117.915 118.095 -0.180 RESID 113 (N): C 176.404 176.404 178.037 -1.633 RESID 113 (N): CA 54.713 54.713 56.078 -1.365 RESID 113 (N): CB 38.811 38.811 38.388 0.423 RESID 113 (N): H 7.982 7.982 7.791 0.191 RESID 114 (I): N 119.971 119.971 118.755 1.216 RESID 114 (I): C 177.039 177.039 177.340 -0.301 RESID 114 (I): CA 63.324 63.324 64.124 -0.800 RESID 114 (I): CB 37.055 37.055 37.755 -0.700 RESID 114 (I): H 8.041 8.041 7.366 0.675 RESID 115 (G): N 108.864 108.864 106.897 1.967 RESID 115 (G): C 175.204 175.204 174.897 0.307 RESID 115 (G): CA 45.868 45.868 45.964 -0.096 RESID 115 (G): H 7.977 7.977 7.692 0.285 RESID 116 (A): N 123.570 123.570 122.759 0.811 RESID 116 (A): HA 4.254 4.254 4.112 0.142 RESID 116 (A): C 178.382 178.382 177.681 0.701 RESID 116 (A): CA 52.974 52.974 54.215 -1.241 RESID 116 (A): CB 18.106 18.106 18.708 -0.602 RESID 116 (A): H 7.818 7.818 7.631 0.187 RESID 117 (A): N 120.751 120.751 118.383 2.368 RESID 117 (A): C 178.099 178.099 178.275 -0.176 RESID 117 (A): CA 52.818 52.818 52.405 0.413 RESID 117 (A): CB 18.130 18.130 20.453 -2.322 RESID 117 (A): H 7.766 7.766 7.558 0.208 RESID 118 (G): N 105.627 105.627 107.717 -2.090 RESID 118 (G): C 174.144 174.144 174.247 -0.103 RESID 118 (G): CA 45.505 45.505 44.809 0.695 RESID 118 (G): H 7.885 7.885 7.933 -0.048 RESID 119 (F): N 119.825 119.825 121.541 -1.716 RESID 119 (F): HA 4.542 4.542 4.740 -0.198 RESID 119 (F): C 175.543 175.543 174.694 0.849 RESID 119 (F): CA 57.858 57.858 57.363 0.495 RESID 119 (F): CB 38.866 38.866 40.467 -1.601 RESID 119 (F): H 7.730 7.730 8.115 -0.385 RESID 120 (K): N 122.164 122.164 122.966 -0.802 RESID 120 (K): C 175.748 175.748 176.099 -0.351 RESID 120 (K): CA 55.644 55.644 56.784 -1.140 RESID 120 (K): CB 32.442 32.442 32.980 -0.538 RESID 120 (K): H 7.897 7.897 8.032 -0.135 RESID 121 (M): N 119.305 119.305 124.001 -4.696 RESID 121 (M): HA 4.481 4.481 4.504 -0.023 RESID 121 (M): C 175.641 175.641 176.264 -0.623 RESID 121 (M): CA 54.851 54.851 55.042 -0.191 RESID 121 (M): CB 32.855 32.855 33.378 -0.523 RESID 121 (M): H 7.937 7.937 8.341 -0.404 RESID 122 (S): N 117.184 117.184 121.633 -4.449 RESID 122 (S): C 173.619 173.619 173.546 0.073 RESID 122 (S): CA 57.625 57.625 56.874 0.751 RESID 122 (S): CB 62.847 62.847 62.853 -0.006 RESID 122 (S): H 8.052 8.052 8.488 -0.436 N HA C CA CB H RESID 3 (T): 3.017 ----- -0.144 0.309 -0.321 0.340 RESID 4 (L): 0.716 ----- -0.038 -0.401 -0.958 0.706 RESID 5 (S): 2.311 ----- -0.044 -0.795 -0.826 0.159 RESID 6 (N): 2.143 -0.236 0.262 -1.130 -0.997 0.693 RESID 7 (F): 2.253 ----- 0.114 -1.165 -0.552 0.201 RESID 8 (T): -2.207 0.269 -0.664 -0.723 -1.301 0.472 RESID 9 (Q): 0.039 ----- 0.233 -1.171 -0.743 0.012 RESID 10 (T): 3.459 0.338 -0.373 0.348 -0.613 0.191 RESID 11 (L): -0.794 ----- -0.637 -0.411 -1.204 0.290 RESID 12 (E): -1.999 ----- -1.247 -0.283 -2.052 -0.237 RESID 13 (D): ----- ----- -0.179 0.659 -0.006 ----- RESID 14 (V): -1.070 ----- 0.218 0.038 -1.298 1.500 RESID 15 (F): -1.953 ----- 0.144 -0.360 -1.555 -0.273 RESID 16 (R): -0.308 ----- -0.622 0.045 -0.576 -0.461 RESID 17 (R): -1.623 ----- 0.759 -0.304 -1.050 0.264 RESID 18 (I): 0.028 ----- -0.974 -0.716 -0.650 -0.204 RESID 19 (F): -0.453 ----- -0.194 -0.817 -0.447 0.529 RESID 20 (I): -0.371 ----- -0.656 0.005 0.292 0.590 RESID 21 (T): 0.050 ----- 0.135 -0.490 -0.654 -0.794 RESID 22 (Y): -2.238 ----- 0.534 0.956 -0.391 -0.372 RESID 23 (M): 2.375 ----- -0.230 -0.802 -0.609 -0.281 RESID 24 (D): -0.965 ----- -0.999 -1.023 -0.828 0.409 RESID 25 (N): -1.988 ----- -1.301 -0.798 0.136 -0.067 RESID 26 (W): -0.190 ----- 0.072 -1.788 -0.306 0.649 RESID 27 (R): 1.023 ----- -1.739 -1.264 -0.686 0.139 RESID 28 (Q): 0.208 ----- -1.250 -1.778 -0.370 -0.060 RESID 29 (N): 0.491 ----- -0.981 -1.551 0.629 0.172 RESID 30 (T): -2.564 0.643 -0.750 -3.733 1.103 0.734 RESID 31 (T): 0.699 ----- -0.067 -1.652 0.500 0.534 RESID 32 (A): 1.712 ----- 0.112 -0.954 -0.539 0.834 RESID 33 (E): 1.225 ----- -1.322 -1.256 -1.352 0.490 RESID 34 (Q): 1.112 ----- -0.529 -0.914 -0.547 0.376 RESID 35 (E): 0.729 ----- -0.332 -1.194 -0.848 0.505 RESID 36 (A): 1.794 ----- -0.105 -0.993 -0.281 0.407 RESID 37 (L): 0.254 ----- 0.195 -1.219 -0.974 0.215 RESID 38 (Q): 1.895 ----- -0.704 -0.716 -0.015 0.364 RESID 39 (A): -2.058 ----- -0.270 -1.101 -0.589 0.325 RESID 40 (K): 1.709 ----- 0.477 0.775 -1.002 -0.036 RESID 41 (V): -1.052 ----- 0.568 -1.276 0.115 0.539 RESID 42 (D): 5.666 -0.055 -0.211 -1.984 0.646 -0.040 RESID 43 (A): 1.612 ----- -0.714 -1.256 -0.895 0.037 RESID 44 (E): -0.272 ----- 0.746 -0.577 -1.323 -0.502 RESID 45 (N): 4.149 ----- 0.598 -1.226 1.244 -0.453 RESID 46 (F): 3.078 ----- 0.574 -0.100 -0.335 0.239 RESID 47 (Y): 0.738 ----- -1.550 -0.683 -0.265 -0.054 RESID 48 (Y): -1.552 ----- -0.692 -1.382 -0.918 -0.227 RESID 49 (V): -1.745 ----- -0.441 -0.502 -0.927 0.195 RESID 50 (I): -2.140 ----- -0.744 -1.280 -1.760 -0.172 RESID 51 (L): -1.003 ----- -0.322 -0.437 -1.243 0.286 RESID 53 (L): ----- ----- -0.234 -0.369 -1.339 ----- RESID 54 (M): -0.789 ----- 0.120 0.071 -0.525 0.202 RESID 56 (M): ----- ----- -0.949 -0.085 ----- ----- RESID 57 (I): 1.005 ----- 1.054 -0.381 0.076 0.466 RESID 58 (G): 2.891 ----- -2.393 -0.058 ----- 0.384 RESID 59 (M): -0.868 ----- -0.318 -0.608 -0.250 0.600 RESID 60 (F): -3.237 ----- 0.301 0.046 -0.754 -0.704 RESID 61 (S): -0.585 ----- -1.291 1.073 -0.938 -0.066 RESID 62 (F): -1.111 ----- -0.241 -1.501 -1.084 0.067 RESID 64 (I): 0.327 ----- -0.557 1.113 0.039 0.749 RESID 65 (V): -1.284 ----- -0.365 -0.030 -1.109 0.664 RESID 67 (I): ----- ----- 1.589 0.434 -0.557 ----- RESID 68 (L): 2.184 0.215 ----- -0.137 -0.850 0.851 RESID 69 (V): 3.682 ----- 0.141 -0.979 -0.343 0.290 RESID 70 (S): -2.026 ----- ----- -0.522 -0.516 0.126 RESID 71 (T): ----- 0.234 -0.441 0.423 0.216 ----- RESID 72 (V): -1.108 ----- 0.262 -1.697 -0.645 -0.156 RESID 73 (K): ----- ----- 0.015 -1.095 -0.940 ----- RESID 74 (S): -0.052 ----- -1.051 -1.419 -0.204 -0.390 RESID 75 (K): -0.714 ----- -0.910 -1.995 -1.202 0.173 RESID 76 (R): 3.214 ----- 0.946 0.079 -1.049 0.290 RESID 77 (R): 0.957 ----- 1.606 -0.775 1.284 0.169 RESID 78 (E): 0.995 ----- 1.879 0.491 -3.235 -0.107 RESID 79 (H): -3.191 ----- 0.480 -0.768 -1.224 -0.536 RESID 80 (S): -2.073 ----- 1.059 1.358 -2.289 -0.189 RESID 81 (N): 0.954 ----- 0.312 -0.213 -0.716 -0.086 RESID 83 (P): ----- ----- 0.224 -0.189 1.100 ----- RESID 84 (Y): 2.534 ----- 1.571 -1.946 2.725 0.225 RESID 86 (Q): ----- ----- 1.289 1.222 -1.483 ----- RESID 87 (Y): 1.610 ----- 2.018 -1.465 2.501 -0.071 RESID 88 (I): ----- ----- -1.219 ----- ----- ----- RESID 89 (V): 3.293 ----- -0.081 -3.250 0.459 -0.062 RESID 90 (E): -1.770 ----- -0.045 -0.960 1.599 0.425 RESID 91 (D): ----- ----- -0.637 -1.491 -1.973 ----- RESID 92 (W): 0.028 ----- -1.068 -2.259 -1.837 -0.028 RESID 93 (Q): 1.124 ----- -0.552 -0.275 -1.254 0.135 RESID 94 (E): -1.723 ----- -0.309 -1.180 -0.950 -0.794 RESID 95 (K): -0.608 ----- -0.091 0.076 -0.396 0.107 RESID 96 (Y): -2.627 ----- -0.709 -1.447 -0.651 -0.393 RESID 97 (K): 2.159 ----- -0.606 0.629 -0.728 0.246 RESID 98 (S): -2.233 ----- -0.080 -0.111 -0.853 0.545 RESID 99 (Q): 1.644 ----- -0.187 -0.514 -0.955 0.445 RESID 100 (I): 3.472 ----- 0.338 -0.105 -0.887 0.903 RESID 101 (L): -1.251 ----- 0.269 -1.216 -1.420 0.565 RESID 102 (N): 1.461 ----- 0.290 -0.832 -0.426 0.143 RESID 103 (L): 2.279 ----- 0.589 -0.635 -1.004 0.584 RESID 104 (E): 1.314 ----- 0.146 -0.652 -1.325 0.480 RESID 105 (E): 0.146 ----- -0.155 -1.332 -1.186 0.074 RESID 106 (S): 1.591 ----- -0.871 -1.109 -0.067 0.173 RESID 107 (K): 1.151 ----- -0.941 -0.349 -0.835 0.298 RESID 108 (A): 0.564 ----- -0.050 -0.496 -0.763 0.479 RESID 109 (T): -1.603 ----- -0.229 -2.431 -0.071 -0.213 RESID 110 (I): 1.610 ----- -0.963 -0.048 -0.053 -0.040 RESID 111 (H): 0.812 ----- -1.250 -0.646 -1.335 0.700 RESID 112 (E): -0.493 ----- -1.128 -1.263 -0.948 0.301 RESID 113 (N): -0.180 ----- -1.633 -1.365 0.423 0.191 RESID 114 (I): 1.216 ----- -0.301 -0.800 -0.700 0.675 RESID 115 (G): 1.967 ----- 0.307 -0.096 ----- 0.285 RESID 116 (A): 0.811 0.142 0.701 -1.241 -0.602 0.187 RESID 117 (A): 2.368 ----- -0.176 0.413 -2.322 0.208 RESID 118 (G): -2.090 ----- -0.103 0.695 ----- -0.048 RESID 119 (F): -1.716 -0.198 0.849 0.495 -1.601 -0.385 RESID 120 (K): -0.802 ----- -0.351 -1.140 -0.538 -0.135 RESID 121 (M): -4.696 -0.023 -0.623 -0.191 -0.523 -0.404 RESID 122 (S): -4.449 ----- 0.073 0.751 -0.006 -0.436 DATA CS_STAT_INFO N RMS: 1.937 ppm Count: 104 Average Difference: -0.212 +/- 1.934 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 10 Average Difference: -0.133 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 113 Average Difference: 0.204 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 114 Average Difference: 0.651 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 110 Average Difference: 0.622 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 104 Average Difference: -0.167 +/- 0.398 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 176.014 -3.987 RESID 2 (S): CA 56.474 56.474 57.758 -1.284 RESID 2 (S): CB 63.484 63.484 65.413 -1.929 RESID 3 (T): N 119.004 119.004 117.880 1.124 RESID 3 (T): C 175.867 175.867 176.264 -0.397 RESID 3 (T): CA 65.068 65.068 64.834 0.234 RESID 3 (T): CB 68.441 68.441 68.724 -0.283 RESID 3 (T): H 8.964 8.964 8.736 0.228 RESID 4 (L): N 121.518 121.518 122.484 -0.966 RESID 4 (L): C 178.886 178.886 178.735 0.151 RESID 4 (L): CA 57.246 57.246 57.432 -0.186 RESID 4 (L): CB 40.645 40.645 41.580 -0.935 RESID 4 (L): H 8.487 8.487 7.748 0.739 RESID 5 (S): N 117.162 117.162 113.439 3.723 RESID 5 (S): C 176.676 176.676 176.591 0.085 RESID 5 (S): CA 60.827 60.827 61.162 -0.335 RESID 5 (S): CB 61.776 61.776 62.925 -1.149 RESID 5 (S): H 8.289 8.289 8.365 -0.076 RESID 6 (N): N 122.387 122.387 120.200 2.187 RESID 6 (N): HA 4.230 4.230 4.738 -0.508 RESID 6 (N): C 177.833 177.833 177.813 0.020 RESID 6 (N): CA 55.400 55.400 55.649 -0.249 RESID 6 (N): CB 37.348 37.348 38.190 -0.842 RESID 6 (N): H 8.160 8.160 7.710 0.450 RESID 7 (F): N 121.724 121.724 118.901 2.823 RESID 7 (F): C 177.171 177.171 177.937 -0.766 RESID 7 (F): CA 60.731 60.731 59.439 1.292 RESID 7 (F): CB 38.693 38.693 38.588 0.105 RESID 7 (F): H 8.254 8.254 8.067 0.187 RESID 8 (T): N 113.736 113.736 115.837 -2.101 RESID 8 (T): HA 4.278 4.278 3.982 0.296 RESID 8 (T): C 176.016 176.016 176.602 -0.586 RESID 8 (T): CA 66.400 66.400 67.349 -0.949 RESID 8 (T): CB 67.084 67.084 68.496 -1.412 RESID 8 (T): H 8.399 8.399 8.108 0.291 RESID 9 (Q): N 121.349 121.349 120.085 1.264 RESID 9 (Q): C 178.464 178.464 178.413 0.051 RESID 9 (Q): CA 58.448 58.448 59.364 -0.916 RESID 9 (Q): CB 27.564 27.564 28.217 -0.653 RESID 9 (Q): H 7.942 7.942 7.679 0.263 RESID 10 (T): N 117.451 117.451 116.107 1.344 RESID 10 (T): HA 4.278 4.278 4.048 0.230 RESID 10 (T): C 176.380 176.380 176.476 -0.096 RESID 10 (T): CA 66.353 66.353 65.737 0.616 RESID 10 (T): CB 67.910 67.910 68.436 -0.526 RESID 10 (T): H 7.767 7.767 7.445 0.322 RESID 11 (L): N 121.448 121.448 122.942 -1.494 RESID 11 (L): C 178.255 178.255 178.342 -0.087 RESID 11 (L): CA 57.614 57.614 58.221 -0.607 RESID 11 (L): CB 40.574 40.574 41.953 -1.379 RESID 11 (L): H 7.958 7.958 7.768 0.191 RESID 12 (E): N 117.911 117.911 119.089 -1.178 RESID 12 (E): C 177.809 177.809 178.739 -0.930 RESID 12 (E): CA 59.675 59.675 60.262 -0.587 RESID 12 (E): CB 27.358 27.358 29.042 -1.684 RESID 12 (E): H 8.206 8.206 8.673 -0.467 RESID 13 (D): C 178.880 178.880 178.328 0.552 RESID 13 (D): CA 58.468 58.468 57.438 1.030 RESID 13 (D): CB 40.613 40.613 40.483 0.130 RESID 14 (V): N 118.703 118.703 119.643 -0.940 RESID 14 (V): C 177.885 177.885 178.140 -0.255 RESID 14 (V): CA 66.212 66.212 64.748 1.464 RESID 14 (V): CB 30.614 30.614 31.300 -0.686 RESID 14 (V): H 8.943 8.943 7.466 1.477 RESID 15 (F): N 118.897 118.897 120.798 -1.901 RESID 15 (F): C 177.542 177.542 177.667 -0.125 RESID 15 (F): CA 61.165 61.165 62.239 -1.074 RESID 15 (F): CB 37.723 37.723 38.916 -1.193 RESID 15 (F): H 8.379 8.379 8.853 -0.474 RESID 16 (R): N 119.285 119.285 119.448 -0.163 RESID 16 (R): C 177.852 177.852 178.542 -0.690 RESID 16 (R): CA 59.972 59.972 60.318 -0.346 RESID 16 (R): CB 29.491 29.491 30.034 -0.543 RESID 16 (R): H 8.455 8.455 8.810 -0.355 RESID 17 (R): N 117.721 117.721 119.028 -1.307 RESID 17 (R): C 179.606 179.606 178.926 0.680 RESID 17 (R): CA 58.965 58.965 59.053 -0.088 RESID 17 (R): CB 29.220 29.220 30.194 -0.974 RESID 17 (R): H 7.816 7.816 7.579 0.237 RESID 18 (I): N 121.097 121.097 121.061 0.036 RESID 18 (I): C 177.115 177.115 178.201 -1.086 RESID 18 (I): CA 64.570 64.570 65.372 -0.802 RESID 18 (I): CB 37.150 37.150 37.724 -0.574 RESID 18 (I): H 8.180 8.180 8.202 -0.022 RESID 19 (F): N 120.545 120.545 121.544 -0.999 RESID 19 (F): C 177.154 177.154 177.436 -0.282 RESID 19 (F): CA 61.665 61.665 63.088 -1.423 RESID 19 (F): CB 38.609 38.609 39.762 -1.153 RESID 19 (F): H 8.407 8.407 8.728 -0.321 RESID 20 (I): N 118.206 118.206 119.446 -1.240 RESID 20 (I): C 177.915 177.915 178.612 -0.697 RESID 20 (I): CA 63.965 63.965 64.966 -1.001 RESID 20 (I): CB 36.828 36.828 36.964 -0.136 RESID 20 (I): H 8.350 8.350 7.987 0.363 RESID 21 (T): N 116.423 116.423 115.910 0.513 RESID 21 (T): C 176.419 176.419 176.327 0.092 RESID 21 (T): CA 66.069 66.069 66.827 -0.758 RESID 21 (T): CB 68.168 68.168 69.046 -0.878 RESID 21 (T): H 7.692 7.692 8.629 -0.937 RESID 22 (Y): N 121.108 121.108 122.933 -1.825 RESID 22 (Y): C 177.398 177.398 177.249 0.149 RESID 22 (Y): CA 60.953 60.953 61.345 -0.392 RESID 22 (Y): CB 37.643 37.643 38.681 -1.038 RESID 22 (Y): H 8.028 8.028 8.425 -0.397 RESID 23 (M): N 118.337 118.337 117.692 0.645 RESID 23 (M): C 178.156 178.156 177.920 0.236 RESID 23 (M): CA 57.078 57.078 57.774 -0.696 RESID 23 (M): CB 30.583 30.583 31.845 -1.262 RESID 23 (M): H 8.135 8.135 8.731 -0.596 RESID 24 (D): N 118.883 118.883 119.631 -0.748 RESID 24 (D): C 177.682 177.682 178.865 -1.183 RESID 24 (D): CA 56.222 56.222 57.282 -1.060 RESID 24 (D): CB 39.820 39.820 40.520 -0.700 RESID 24 (D): H 8.208 8.208 7.930 0.278 RESID 25 (N): N 116.989 116.989 119.011 -2.022 RESID 25 (N): C 176.452 176.452 177.657 -1.205 RESID 25 (N): CA 54.859 54.859 55.680 -0.821 RESID 25 (N): CB 38.679 38.679 38.071 0.608 RESID 25 (N): H 7.746 7.746 7.813 -0.067 RESID 26 (W): N 120.811 120.811 120.858 -0.047 RESID 26 (W): C 177.694 177.694 178.522 -0.828 RESID 26 (W): CA 58.922 58.922 61.034 -2.112 RESID 26 (W): CB 28.772 28.772 29.320 -0.548 RESID 26 (W): H 7.951 7.951 7.236 0.715 RESID 27 (R): N 119.926 119.926 119.754 0.172 RESID 27 (R): C 177.355 177.355 178.343 -0.988 RESID 27 (R): CA 57.844 57.844 59.041 -1.197 RESID 27 (R): CB 29.249 29.249 29.735 -0.486 RESID 27 (R): H 7.971 7.971 8.002 -0.031 RESID 28 (Q): N 118.022 118.022 116.500 1.522 RESID 28 (Q): C 176.547 176.547 177.050 -0.503 RESID 28 (Q): CA 56.751 56.751 58.470 -1.719 RESID 28 (Q): CB 28.167 28.167 28.561 -0.394 RESID 28 (Q): H 7.868 7.868 7.942 -0.074 RESID 29 (N): N 118.257 118.257 115.414 2.843 RESID 29 (N): C 175.576 175.576 176.777 -1.201 RESID 29 (N): CA 53.311 53.311 54.569 -1.258 RESID 29 (N): CB 38.530 38.530 38.575 -0.045 RESID 29 (N): H 7.915 7.915 7.850 0.065 RESID 30 (T): N 113.464 113.464 116.728 -3.264 RESID 30 (T): HA 4.348 4.348 4.140 0.208 RESID 30 (T): C 175.453 175.453 176.494 -1.041 RESID 30 (T): CA 62.528 62.528 65.750 -3.222 RESID 30 (T): CB 69.103 69.103 68.627 0.475 RESID 30 (T): H 7.840 7.840 7.569 0.271 RESID 31 (T): N 116.868 116.868 117.712 -0.844 RESID 31 (T): C 175.450 175.450 176.102 -0.652 RESID 31 (T): CA 63.705 63.705 65.942 -2.237 RESID 31 (T): CB 69.132 69.132 67.907 1.225 RESID 31 (T): H 7.955 7.955 7.693 0.262 RESID 32 (A): N 124.803 124.803 123.534 1.269 RESID 32 (A): C 179.686 179.686 179.606 0.080 RESID 32 (A): CA 53.748 53.748 54.770 -1.022 RESID 32 (A): CB 17.669 17.669 17.791 -0.122 RESID 32 (A): H 8.226 8.226 7.684 0.542 RESID 33 (E): N 118.847 118.847 118.832 0.015 RESID 33 (E): C 177.525 177.525 178.598 -1.073 RESID 33 (E): CA 58.026 58.026 59.406 -1.380 RESID 33 (E): CB 27.793 27.793 29.389 -1.596 RESID 33 (E): H 8.153 8.153 7.941 0.212 RESID 34 (Q): N 119.840 119.840 118.673 1.167 RESID 34 (Q): C 177.628 177.628 178.145 -0.517 RESID 34 (Q): CA 57.976 57.976 58.628 -0.652 RESID 34 (Q): CB 27.786 27.786 28.360 -0.574 RESID 34 (Q): H 8.109 8.109 7.733 0.376 RESID 35 (E): N 119.894 119.894 119.272 0.622 RESID 35 (E): C 178.149 178.149 178.414 -0.265 RESID 35 (E): CA 58.160 58.160 59.365 -1.205 RESID 35 (E): CB 28.337 28.337 29.294 -0.957 RESID 35 (E): H 8.170 8.170 8.041 0.129 RESID 36 (A): N 123.045 123.045 120.817 2.228 RESID 36 (A): C 179.303 179.303 179.612 -0.309 RESID 36 (A): CA 53.615 53.615 54.991 -1.376 RESID 36 (A): CB 17.788 17.788 18.248 -0.460 RESID 36 (A): H 7.884 7.884 7.709 0.175 RESID 37 (L): N 119.469 119.469 119.371 0.098 RESID 37 (L): C 178.226 178.226 178.928 -0.702 RESID 37 (L): CA 56.671 56.671 57.500 -0.829 RESID 37 (L): CB 40.965 40.965 42.003 -1.038 RESID 37 (L): H 7.907 7.907 7.523 0.384 RESID 38 (Q): N 118.655 118.655 117.669 0.986 RESID 38 (Q): C 176.775 176.775 178.320 -1.545 RESID 38 (Q): CA 57.420 57.420 58.745 -1.325 RESID 38 (Q): CB 28.042 28.042 28.294 -0.252 RESID 38 (Q): H 8.097 8.097 8.356 -0.259 RESID 39 (A): N 121.284 121.284 120.511 0.773 RESID 39 (A): C 178.516 178.516 178.577 -0.061 RESID 39 (A): CA 53.221 53.221 54.410 -1.188 RESID 39 (A): CB 18.032 18.032 18.585 -0.553 RESID 39 (A): H 7.724 7.724 7.564 0.160 RESID 40 (K): N 118.343 118.343 117.059 1.284 RESID 40 (K): C 176.835 176.835 177.985 -1.150 RESID 40 (K): CA 56.436 56.436 57.049 -0.613 RESID 40 (K): CB 32.005 32.005 33.532 -1.527 RESID 40 (K): H 7.702 7.702 7.491 0.211 RESID 41 (V): N 118.825 118.825 119.118 -0.293 RESID 41 (V): C 175.383 175.383 176.725 -1.342 RESID 41 (V): CA 62.305 62.305 65.746 -3.441 RESID 41 (V): CB 31.695 31.695 31.729 -0.034 RESID 41 (V): H 7.723 7.723 8.375 -0.652 RESID 42 (D): N 122.980 122.980 118.721 4.259 RESID 42 (D): HA 4.323 4.323 4.510 -0.187 RESID 42 (D): C 176.128 176.128 175.924 0.204 RESID 42 (D): CA 53.641 53.641 54.236 -0.595 RESID 42 (D): CB 40.281 40.281 38.314 1.967 RESID 42 (D): H 8.229 8.229 8.394 -0.165 RESID 43 (A): N 123.146 123.146 122.803 0.343 RESID 43 (A): C 178.308 178.308 178.202 0.106 RESID 43 (A): CA 53.366 53.366 54.272 -0.906 RESID 43 (A): CB 18.215 18.215 18.713 -0.498 RESID 43 (A): H 8.095 8.095 7.578 0.517 RESID 44 (E): N 117.625 117.625 117.018 0.607 RESID 44 (E): C 176.974 176.974 177.361 -0.387 RESID 44 (E): CA 57.011 57.011 57.979 -0.968 RESID 44 (E): CB 28.434 28.434 29.662 -1.228 RESID 44 (E): H 8.173 8.173 8.510 -0.337 RESID 45 (N): N 117.214 117.214 119.185 -1.971 RESID 45 (N): C 176.652 176.652 176.093 0.559 RESID 45 (N): CA 53.544 53.544 52.089 1.456 RESID 45 (N): CB 38.334 38.334 37.911 0.423 RESID 45 (N): H 8.059 8.059 7.545 0.514 RESID 46 (F): N 120.987 120.987 123.818 -2.831 RESID 46 (F): C 176.975 176.975 177.660 -0.685 RESID 46 (F): CA 60.113 60.113 61.978 -1.865 RESID 46 (F): CB 38.290 38.290 39.258 -0.968 RESID 46 (F): H 8.163 8.163 8.094 0.069 RESID 47 (Y): N 116.519 116.519 119.412 -2.893 RESID 47 (Y): C 176.063 176.063 177.195 -1.132 RESID 47 (Y): CA 60.569 60.569 61.230 -0.661 RESID 47 (Y): CB 36.886 36.886 38.066 -1.180 RESID 47 (Y): H 7.417 7.417 8.217 -0.800 RESID 48 (Y): N 116.519 116.519 119.764 -3.245 RESID 48 (Y): C 177.063 177.063 177.511 -0.448 RESID 48 (Y): CA 60.569 60.569 61.890 -1.321 RESID 48 (Y): CB 36.886 36.886 38.240 -1.354 RESID 48 (Y): H 7.417 7.417 8.598 -1.181 RESID 49 (V): N 118.292 118.292 119.347 -1.055 RESID 49 (V): C 177.154 177.154 177.858 -0.704 RESID 49 (V): CA 66.194 66.194 66.822 -0.628 RESID 49 (V): CB 30.389 30.389 31.515 -1.126 RESID 49 (V): H 7.439 7.439 8.385 -0.946 RESID 50 (I): N 117.581 117.581 117.751 -0.170 RESID 50 (I): C 177.307 177.307 177.120 0.187 RESID 50 (I): CA 63.876 63.876 63.683 0.193 RESID 50 (I): CB 35.725 35.725 37.578 -1.853 RESID 50 (I): H 7.491 7.491 7.291 0.200 RESID 51 (L): N 120.363 120.363 121.776 -1.413 RESID 51 (L): C 178.335 178.335 178.239 0.096 RESID 51 (L): CA 58.042 58.042 58.399 -0.357 RESID 51 (L): CB 40.550 40.550 41.762 -1.212 RESID 51 (L): H 7.699 7.699 7.418 0.281 RESID 53 (L): C 178.638 178.638 178.183 0.455 RESID 53 (L): CA 57.795 57.795 58.586 -0.791 RESID 53 (L): CB 40.796 40.796 41.833 -1.037 RESID 54 (M): N 117.957 117.957 117.443 0.514 RESID 54 (M): C 178.471 178.471 177.912 0.559 RESID 54 (M): CA 58.432 58.432 58.986 -0.554 RESID 54 (M): CB 31.395 31.395 32.474 -1.079 RESID 54 (M): H 8.396 8.396 7.530 0.866 RESID 56 (M): C 177.895 177.895 178.212 -0.317 RESID 56 (M): CA 58.793 58.793 59.537 -0.744 RESID 57 (I): N 119.111 119.111 117.387 1.724 RESID 57 (I): C 179.504 179.504 178.508 0.996 RESID 57 (I): CA 64.890 64.890 63.205 1.685 RESID 57 (I): CB 36.497 36.497 36.200 0.297 RESID 57 (I): H 8.556 8.556 7.600 0.956 RESID 58 (G): N 111.097 111.097 106.842 4.255 RESID 58 (G): C 174.211 174.211 175.968 -1.757 RESID 58 (G): CA 47.038 47.038 47.203 -0.165 RESID 58 (G): H 8.745 8.745 7.825 0.920 RESID 59 (M): N 120.903 120.903 121.986 -1.083 RESID 59 (M): C 178.075 178.075 177.906 0.169 RESID 59 (M): CA 58.763 58.763 57.863 0.900 RESID 59 (M): CB 32.415 32.415 32.509 -0.094 RESID 59 (M): H 8.612 8.612 7.531 1.081 RESID 60 (F): N 117.888 117.888 118.361 -0.473 RESID 60 (F): C 177.292 177.292 177.764 -0.472 RESID 60 (F): CA 60.486 60.486 61.305 -0.819 RESID 60 (F): CB 38.213 38.213 38.595 -0.382 RESID 60 (F): H 8.495 8.495 8.173 0.322 RESID 61 (S): N 115.530 115.530 115.723 -0.193 RESID 61 (S): C 175.141 175.141 177.059 -1.918 RESID 61 (S): CA 63.198 63.198 61.289 1.909 RESID 61 (S): CB 62.050 62.050 63.221 -1.171 RESID 61 (S): H 8.338 8.338 7.908 0.430 RESID 62 (F): N 121.237 121.237 124.045 -2.808 RESID 62 (F): C 176.761 176.761 177.119 -0.358 RESID 62 (F): CA 60.791 60.791 60.352 0.439 RESID 62 (F): CB 38.124 38.124 39.060 -0.936 RESID 62 (F): H 8.077 8.077 8.166 -0.089 RESID 64 (I): N 118.608 118.608 119.997 -1.389 RESID 64 (I): C 177.805 177.805 177.829 -0.024 RESID 64 (I): CA 64.465 64.465 65.839 -1.374 RESID 64 (I): CB 35.984 35.984 37.786 -1.802 RESID 64 (I): H 7.956 7.956 7.818 0.138 RESID 65 (V): N 119.395 119.395 118.812 0.583 RESID 65 (V): C 177.045 177.045 176.985 0.060 RESID 65 (V): CA 66.773 66.773 65.795 0.978 RESID 65 (V): CB 30.099 30.099 31.684 -1.585 RESID 65 (V): H 8.137 8.137 7.859 0.278 RESID 67 (I): C 179.153 179.153 177.742 1.411 RESID 67 (I): CA 64.933 64.933 64.671 0.262 RESID 67 (I): CB 36.977 36.977 37.696 -0.719 RESID 68 (L): N 123.998 123.998 121.800 2.198 RESID 68 (L): HA 4.301 4.301 4.082 0.219 RESID 68 (L): CA 58.529 58.529 58.049 0.480 RESID 68 (L): CB 40.768 40.768 40.666 0.102 RESID 68 (L): H 8.540 8.540 7.497 1.043 RESID 69 (V): N 120.584 120.584 118.443 2.141 RESID 69 (V): C 177.859 177.859 178.375 -0.516 RESID 69 (V): CA 65.949 65.949 67.290 -1.341 RESID 69 (V): CB 30.847 30.847 30.673 0.174 RESID 69 (V): H 8.173 8.173 7.973 0.200 RESID 70 (S): N 114.121 114.121 115.278 -1.157 RESID 70 (S): CA 61.630 61.630 62.397 -0.767 RESID 70 (S): CB 62.527 62.527 63.019 -0.492 RESID 70 (S): H 7.898 7.898 7.803 0.095 RESID 71 (T): HA 4.300 4.300 4.054 0.246 RESID 71 (T): C 176.381 176.381 176.522 -0.141 RESID 71 (T): CA 65.981 65.981 65.556 0.425 RESID 71 (T): CB 68.416 68.416 68.412 0.004 RESID 72 (V): N 121.958 121.958 121.413 0.545 RESID 72 (V): C 177.791 177.791 177.992 -0.201 RESID 72 (V): CA 65.532 65.532 66.288 -0.756 RESID 72 (V): CB 30.882 30.882 31.483 -0.601 RESID 72 (V): H 8.092 8.092 8.192 -0.100 RESID 73 (K): C 178.310 178.310 179.297 -0.987 RESID 73 (K): CA 58.279 58.279 58.664 -0.385 RESID 73 (K): CB 31.350 31.350 31.962 -0.612 RESID 74 (S): N 114.589 114.589 114.061 0.528 RESID 74 (S): C 175.895 175.895 175.414 0.481 RESID 74 (S): CA 59.979 59.979 61.226 -1.247 RESID 74 (S): CB 62.823 62.823 62.934 -0.111 RESID 74 (S): H 7.816 7.816 8.524 -0.708 RESID 75 (K): N 121.984 121.984 121.022 0.962 RESID 75 (K): C 177.649 177.649 178.237 -0.588 RESID 75 (K): CA 56.892 56.892 58.555 -1.663 RESID 75 (K): CB 31.263 31.263 32.420 -1.157 RESID 75 (K): H 7.964 7.964 7.479 0.485 RESID 76 (R): N 119.656 119.656 117.084 2.572 RESID 76 (R): C 177.010 177.010 178.035 -1.025 RESID 76 (R): CA 56.671 56.671 57.710 -1.039 RESID 76 (R): CB 29.471 29.471 30.120 -0.649 RESID 76 (R): H 7.909 7.909 7.755 0.154 RESID 77 (R): N 120.815 120.815 115.395 5.420 RESID 77 (R): C 176.633 176.633 175.867 0.766 RESID 77 (R): CA 56.355 56.355 58.747 -2.392 RESID 77 (R): CB 29.718 29.718 28.859 0.859 RESID 77 (R): H 7.860 7.860 7.873 -0.013 RESID 78 (E): N 120.635 120.635 118.350 2.285 RESID 78 (E): C 176.320 176.320 176.945 -0.625 RESID 78 (E): CA 56.368 56.368 54.848 1.520 RESID 78 (E): CB 29.083 29.083 31.044 -1.961 RESID 78 (E): H 8.119 8.119 8.573 -0.454 RESID 79 (H): N 117.659 117.659 118.862 -1.203 RESID 79 (H): C 174.583 174.583 174.937 -0.354 RESID 79 (H): CA 54.918 54.918 54.023 0.895 RESID 79 (H): CB 28.249 28.249 26.600 1.649 RESID 79 (H): H 8.042 8.042 8.181 -0.139 RESID 80 (S): N 116.920 116.920 116.136 0.784 RESID 80 (S): C 174.323 174.323 174.934 -0.611 RESID 80 (S): CA 58.377 58.377 59.042 -0.665 RESID 80 (S): CB 63.113 63.113 63.865 -0.752 RESID 80 (S): H 8.151 8.151 8.260 -0.109 RESID 81 (N): N 120.963 120.963 123.049 -2.086 RESID 81 (N): C 174.436 174.436 173.976 0.460 RESID 81 (N): CA 52.945 52.945 52.853 0.092 RESID 81 (N): CB 38.324 38.324 37.892 0.432 RESID 81 (N): H 8.411 8.411 8.671 -0.260 RESID 83 (P): C 176.072 176.072 175.643 0.429 RESID 83 (P): CA 62.420 62.420 62.633 -0.213 RESID 83 (P): CB 33.212 33.212 31.889 1.323 RESID 84 (Y): N 124.146 124.146 119.958 4.188 RESID 84 (Y): C 176.670 176.670 175.391 1.279 RESID 84 (Y): CA 55.352 55.352 57.031 -1.679 RESID 84 (Y): CB 40.958 40.958 39.648 1.310 RESID 84 (Y): H 8.487 8.487 7.406 1.081 RESID 86 (Q): C 177.884 177.884 177.895 -0.011 RESID 86 (Q): CA 59.593 59.593 59.073 0.520 RESID 86 (Q): CB 27.335 27.335 28.272 -0.937 RESID 87 (Y): N 119.339 119.339 118.148 1.191 RESID 87 (Y): C 178.922 178.922 176.722 2.200 RESID 87 (Y): CA 57.225 57.225 57.914 -0.689 RESID 87 (Y): CB 40.155 40.155 37.022 3.133 RESID 87 (Y): H 7.981 7.981 8.198 -0.217 RESID 88 (I): C 175.951 175.951 176.857 -0.906 RESID 89 (V): N 119.921 119.921 120.692 -0.771 RESID 89 (V): C 177.806 177.806 178.062 -0.256 RESID 89 (V): CA 63.289 63.289 67.280 -3.991 RESID 89 (V): CB 31.247 31.247 31.294 -0.047 RESID 89 (V): H 7.397 7.397 7.497 -0.100 RESID 90 (E): N 119.266 119.266 119.454 -0.188 RESID 90 (E): C 178.316 178.316 178.365 -0.049 RESID 90 (E): CA 58.285 58.285 58.599 -0.314 RESID 90 (E): CB 31.270 31.270 29.218 2.053 RESID 90 (E): H 8.111 8.111 7.626 0.485 RESID 91 (D): C 177.542 177.542 178.101 -0.559 RESID 91 (D): CA 56.637 56.637 57.840 -1.203 RESID 91 (D): CB 38.852 38.852 40.639 -1.787 RESID 92 (W): N 120.874 120.874 121.450 -0.576 RESID 92 (W): C 177.384 177.384 177.902 -0.518 RESID 92 (W): CA 59.510 59.510 61.941 -2.430 RESID 92 (W): CB 27.817 27.817 29.496 -1.679 RESID 92 (W): H 7.852 7.852 8.011 -0.159 RESID 93 (Q): N 119.478 119.478 116.321 3.157 RESID 93 (Q): C 177.653 177.653 178.447 -0.794 RESID 93 (Q): CA 58.991 58.991 59.008 -0.017 RESID 93 (Q): CB 27.205 27.205 28.264 -1.059 RESID 93 (Q): H 8.010 8.010 7.931 0.079 RESID 94 (E): N 117.531 117.531 120.579 -3.048 RESID 94 (E): C 178.798 178.798 178.631 0.167 RESID 94 (E): CA 57.794 57.794 59.028 -1.234 RESID 94 (E): CB 28.816 28.816 29.735 -0.919 RESID 94 (E): H 7.589 7.589 7.532 0.057 RESID 95 (K): N 119.905 119.905 119.144 0.761 RESID 95 (K): C 178.416 178.416 178.708 -0.292 RESID 95 (K): CA 58.576 58.576 58.650 -0.074 RESID 95 (K): CB 32.120 32.120 32.699 -0.579 RESID 95 (K): H 7.832 7.832 8.415 -0.583 RESID 96 (Y): N 117.063 117.063 120.559 -3.496 RESID 96 (Y): C 176.535 176.535 177.102 -0.567 RESID 96 (Y): CA 58.804 58.804 61.310 -2.506 RESID 96 (Y): CB 37.106 37.106 37.773 -0.667 RESID 96 (Y): H 7.916 7.916 8.321 -0.405 RESID 97 (K): N 120.781 120.781 118.355 2.426 RESID 97 (K): C 178.281 178.281 178.862 -0.581 RESID 97 (K): CA 59.605 59.605 59.361 0.244 RESID 97 (K): CB 31.265 31.265 32.119 -0.854 RESID 97 (K): H 7.610 7.610 7.596 0.014 RESID 98 (S): N 113.319 113.319 114.741 -1.422 RESID 98 (S): C 176.355 176.355 175.901 0.454 RESID 98 (S): CA 60.840 60.840 61.158 -0.318 RESID 98 (S): CB 61.944 61.944 62.915 -0.971 RESID 98 (S): H 8.180 8.180 7.522 0.658 RESID 99 (Q): N 121.218 121.218 121.710 -0.492 RESID 99 (Q): C 178.134 178.134 178.437 -0.303 RESID 99 (Q): CA 58.234 58.234 58.906 -0.672 RESID 99 (Q): CB 27.521 27.521 28.413 -0.892 RESID 99 (Q): H 7.822 7.822 7.343 0.479 RESID 100 (I): N 119.936 119.936 119.843 0.093 RESID 100 (I): C 177.443 177.443 177.492 -0.049 RESID 100 (I): CA 63.808 63.808 63.290 0.518 RESID 100 (I): CB 36.622 36.622 37.992 -1.370 RESID 100 (I): H 7.992 7.992 7.115 0.877 RESID 101 (L): N 120.350 120.350 120.797 -0.447 RESID 101 (L): C 178.913 178.913 178.385 0.528 RESID 101 (L): CA 56.911 56.911 58.291 -1.380 RESID 101 (L): CB 40.296 40.296 41.620 -1.324 RESID 101 (L): H 7.861 7.861 7.410 0.451 RESID 102 (N): N 117.859 117.859 117.400 0.459 RESID 102 (N): C 177.647 177.647 177.377 0.270 RESID 102 (N): CA 54.937 54.937 55.872 -0.935 RESID 102 (N): CB 37.917 37.917 38.236 -0.319 RESID 102 (N): H 7.767 7.767 7.984 -0.217 RESID 103 (L): N 122.625 122.625 120.241 2.384 RESID 103 (L): C 178.656 178.656 178.394 0.262 RESID 103 (L): CA 57.339 57.339 57.998 -0.659 RESID 103 (L): CB 40.726 40.726 41.940 -1.214 RESID 103 (L): H 8.021 8.021 7.356 0.665 RESID 104 (E): N 118.900 118.900 118.147 0.753 RESID 104 (E): C 178.825 178.825 178.980 -0.155 RESID 104 (E): CA 58.665 58.665 59.374 -0.709 RESID 104 (E): CB 27.791 27.791 29.162 -1.371 RESID 104 (E): H 8.267 8.267 7.625 0.642 RESID 105 (E): N 119.025 119.025 119.744 -0.719 RESID 105 (E): C 178.532 178.532 178.989 -0.457 RESID 105 (E): CA 57.823 57.823 59.010 -1.187 RESID 105 (E): CB 28.159 28.159 29.621 -1.462 RESID 105 (E): H 8.079 8.079 7.599 0.480 RESID 106 (S): N 116.209 116.209 115.281 0.928 RESID 106 (S): C 175.406 175.406 176.343 -0.937 RESID 106 (S): CA 60.134 60.134 61.120 -0.986 RESID 106 (S): CB 62.748 62.748 63.015 -0.267 RESID 106 (S): H 7.942 7.942 8.086 -0.144 RESID 107 (K): N 121.873 121.873 122.090 -0.217 RESID 107 (K): C 177.217 177.217 178.554 -1.337 RESID 107 (K): CA 59.017 59.017 59.264 -0.247 RESID 107 (K): CB 31.428 31.428 32.456 -1.028 RESID 107 (K): H 7.917 7.917 7.397 0.520 RESID 108 (A): N 121.920 121.920 120.088 1.832 RESID 108 (A): C 179.577 179.577 179.681 -0.104 RESID 108 (A): CA 54.338 54.338 55.436 -1.098 RESID 108 (A): CB 17.570 17.570 17.958 -0.388 RESID 108 (A): H 7.956 7.956 7.726 0.230 RESID 109 (T): N 114.512 114.512 115.893 -1.381 RESID 109 (T): C 176.373 176.373 176.580 -0.207 RESID 109 (T): CA 64.381 64.381 66.719 -2.338 RESID 109 (T): CB 68.652 68.652 68.459 0.193 RESID 109 (T): H 7.844 7.844 7.411 0.433 RESID 110 (I): N 122.486 122.486 121.921 0.565 RESID 110 (I): C 177.059 177.059 177.616 -0.557 RESID 110 (I): CA 64.071 64.071 65.348 -1.277 RESID 110 (I): CB 36.915 36.915 37.744 -0.829 RESID 110 (I): H 8.000 8.000 7.517 0.483 RESID 111 (H): N 118.524 118.524 118.731 -0.207 RESID 111 (H): C 176.567 176.567 177.314 -0.747 RESID 111 (H): CA 58.118 58.118 59.848 -1.730 RESID 111 (H): CB 28.153 28.153 29.886 -1.733 RESID 111 (H): H 8.324 8.324 7.834 0.490 RESID 112 (E): N 118.814 118.814 118.897 -0.083 RESID 112 (E): C 177.683 177.683 179.419 -1.736 RESID 112 (E): CA 57.625 57.625 59.366 -1.741 RESID 112 (E): CB 28.429 28.429 29.297 -0.868 RESID 112 (E): H 8.110 8.110 7.909 0.201 RESID 113 (N): N 117.915 117.915 117.985 -0.070 RESID 113 (N): C 176.404 176.404 178.045 -1.641 RESID 113 (N): CA 54.713 54.713 55.993 -1.280 RESID 113 (N): CB 38.811 38.811 38.566 0.245 RESID 113 (N): H 7.982 7.982 7.854 0.128 RESID 114 (I): N 119.971 119.971 118.176 1.795 RESID 114 (I): C 177.039 177.039 177.070 -0.031 RESID 114 (I): CA 63.324 63.324 63.127 0.197 RESID 114 (I): CB 37.055 37.055 37.335 -0.280 RESID 114 (I): H 8.041 8.041 7.420 0.621 RESID 115 (G): N 108.864 108.864 106.960 1.904 RESID 115 (G): C 175.204 175.204 174.904 0.300 RESID 115 (G): CA 45.868 45.868 45.910 -0.042 RESID 115 (G): H 7.977 7.977 8.175 -0.198 RESID 116 (A): N 123.570 123.570 123.054 0.516 RESID 116 (A): HA 4.254 4.254 4.164 0.090 RESID 116 (A): C 178.382 178.382 177.425 0.957 RESID 116 (A): CA 52.974 52.974 54.631 -1.657 RESID 116 (A): CB 18.106 18.106 18.953 -0.847 RESID 116 (A): H 7.818 7.818 7.558 0.260 RESID 117 (A): N 120.751 120.751 117.392 3.359 RESID 117 (A): C 178.099 178.099 177.378 0.721 RESID 117 (A): CA 52.818 52.818 52.355 0.463 RESID 117 (A): CB 18.130 18.130 19.368 -1.238 RESID 117 (A): H 7.766 7.766 7.622 0.144 RESID 118 (G): N 105.627 105.627 107.433 -1.806 RESID 118 (G): C 174.144 174.144 174.199 -0.055 RESID 118 (G): CA 45.505 45.505 45.163 0.342 RESID 118 (G): H 7.885 7.885 8.534 -0.649 RESID 119 (F): N 119.825 119.825 119.519 0.306 RESID 119 (F): HA 4.542 4.542 4.674 -0.132 RESID 119 (F): C 175.543 175.543 175.768 -0.225 RESID 119 (F): CA 57.858 57.858 57.250 0.608 RESID 119 (F): CB 38.866 38.866 40.381 -1.515 RESID 119 (F): H 7.730 7.730 8.042 -0.312 RESID 120 (K): N 122.164 122.164 122.236 -0.072 RESID 120 (K): C 175.748 175.748 176.777 -1.029 RESID 120 (K): CA 55.644 55.644 58.538 -2.894 RESID 120 (K): CB 32.442 32.442 32.595 -0.153 RESID 120 (K): H 7.897 7.897 8.413 -0.516 RESID 121 (M): N 119.305 119.305 117.233 2.072 RESID 121 (M): HA 4.481 4.481 4.641 -0.160 RESID 121 (M): C 175.641 175.641 175.514 0.127 RESID 121 (M): CA 54.851 54.851 54.890 -0.039 RESID 121 (M): CB 32.855 32.855 34.254 -1.399 RESID 121 (M): H 7.937 7.937 7.713 0.224 RESID 122 (S): N 117.184 117.184 120.890 -3.706 RESID 122 (S): C 173.619 173.619 173.756 -0.137 RESID 122 (S): CA 57.625 57.625 57.127 0.498 RESID 122 (S): CB 62.847 62.847 63.772 -0.925 RESID 122 (S): H 8.052 8.052 8.542 -0.490 N HA C CA CB H RESID 3 (T): 1.124 ----- -0.397 0.234 -0.283 0.228 RESID 4 (L): -0.966 ----- 0.151 -0.186 -0.935 0.739 RESID 5 (S): 3.723 ----- 0.085 -0.335 -1.149 -0.076 RESID 6 (N): 2.187 -0.508 0.020 -0.249 -0.842 0.450 RESID 7 (F): 2.823 ----- -0.766 1.292 0.105 0.187 RESID 8 (T): -2.101 0.296 -0.586 -0.949 -1.412 0.291 RESID 9 (Q): 1.264 ----- 0.051 -0.916 -0.653 0.263 RESID 10 (T): 1.344 0.230 -0.096 0.616 -0.526 0.322 RESID 11 (L): -1.494 ----- -0.087 -0.607 -1.379 0.191 RESID 12 (E): -1.178 ----- -0.930 -0.587 -1.684 -0.467 RESID 13 (D): ----- ----- 0.552 1.030 0.130 ----- RESID 14 (V): -0.940 ----- -0.255 1.464 -0.686 1.477 RESID 15 (F): -1.901 ----- -0.125 -1.074 -1.193 -0.474 RESID 16 (R): -0.163 ----- -0.690 -0.346 -0.543 -0.355 RESID 17 (R): -1.307 ----- 0.680 -0.088 -0.974 0.237 RESID 18 (I): 0.036 ----- -1.086 -0.802 -0.574 -0.022 RESID 19 (F): -0.999 ----- -0.282 -1.423 -1.153 -0.321 RESID 20 (I): -1.240 ----- -0.697 -1.001 -0.136 0.363 RESID 21 (T): 0.513 ----- 0.092 -0.758 -0.878 -0.937 RESID 22 (Y): -1.825 ----- 0.149 -0.392 -1.038 -0.397 RESID 23 (M): 0.645 ----- 0.236 -0.696 -1.262 -0.596 RESID 24 (D): -0.748 ----- -1.183 -1.060 -0.700 0.278 RESID 25 (N): -2.022 ----- -1.205 -0.821 0.608 -0.067 RESID 26 (W): -0.047 ----- -0.828 -2.112 -0.548 0.715 RESID 27 (R): 0.172 ----- -0.988 -1.197 -0.486 -0.031 RESID 28 (Q): 1.522 ----- -0.503 -1.719 -0.394 -0.074 RESID 29 (N): 2.843 ----- -1.201 -1.258 -0.045 0.065 RESID 30 (T): -3.264 0.208 -1.041 -3.222 0.475 0.271 RESID 31 (T): -0.844 ----- -0.652 -2.237 1.225 0.262 RESID 32 (A): 1.269 ----- 0.080 -1.022 -0.122 0.542 RESID 33 (E): 0.015 ----- -1.073 -1.380 -1.596 0.212 RESID 34 (Q): 1.167 ----- -0.517 -0.652 -0.574 0.376 RESID 35 (E): 0.622 ----- -0.265 -1.205 -0.957 0.129 RESID 36 (A): 2.228 ----- -0.309 -1.376 -0.460 0.175 RESID 37 (L): 0.098 ----- -0.702 -0.829 -1.038 0.384 RESID 38 (Q): 0.986 ----- -1.545 -1.325 -0.252 -0.259 RESID 39 (A): 0.773 ----- -0.061 -1.188 -0.553 0.160 RESID 40 (K): 1.284 ----- -1.150 -0.613 -1.527 0.211 RESID 41 (V): -0.293 ----- -1.342 -3.441 -0.034 -0.652 RESID 42 (D): 4.259 -0.187 0.204 -0.595 1.967 -0.165 RESID 43 (A): 0.343 ----- 0.106 -0.906 -0.498 0.517 RESID 44 (E): 0.607 ----- -0.387 -0.968 -1.228 -0.337 RESID 45 (N): -1.971 ----- 0.559 1.456 0.423 0.514 RESID 46 (F): -2.831 ----- -0.685 -1.865 -0.968 0.069 RESID 47 (Y): -2.893 ----- -1.132 -0.661 -1.180 -0.800 RESID 48 (Y): -3.245 ----- -0.448 -1.321 -1.354 -1.181 RESID 49 (V): -1.055 ----- -0.704 -0.628 -1.126 -0.946 RESID 50 (I): -0.170 ----- 0.187 0.193 -1.853 0.200 RESID 51 (L): -1.413 ----- 0.096 -0.357 -1.212 0.281 RESID 53 (L): ----- ----- 0.455 -0.791 -1.037 ----- RESID 54 (M): 0.514 ----- 0.559 -0.554 -1.079 0.866 RESID 56 (M): ----- ----- -0.317 -0.744 ----- ----- RESID 57 (I): 1.724 ----- 0.996 1.685 0.297 0.956 RESID 58 (G): 4.255 ----- -1.757 -0.165 ----- 0.920 RESID 59 (M): -1.083 ----- 0.169 0.900 -0.094 1.081 RESID 60 (F): -0.473 ----- -0.472 -0.819 -0.382 0.322 RESID 61 (S): -0.193 ----- -1.918 1.909 -1.171 0.430 RESID 62 (F): -2.808 ----- -0.358 0.439 -0.936 -0.089 RESID 64 (I): -1.389 ----- -0.024 -1.374 -1.802 0.138 RESID 65 (V): 0.583 ----- 0.060 0.978 -1.585 0.278 RESID 67 (I): ----- ----- 1.411 0.262 -0.719 ----- RESID 68 (L): 2.198 0.219 ----- 0.480 0.102 1.043 RESID 69 (V): 2.141 ----- -0.516 -1.341 0.174 0.200 RESID 70 (S): -1.157 ----- ----- -0.767 -0.492 0.095 RESID 71 (T): ----- 0.246 -0.141 0.425 0.004 ----- RESID 72 (V): 0.545 ----- -0.201 -0.756 -0.601 -0.100 RESID 73 (K): ----- ----- -0.987 -0.385 -0.612 ----- RESID 74 (S): 0.528 ----- 0.481 -1.247 -0.111 -0.708 RESID 75 (K): 0.962 ----- -0.588 -1.663 -1.157 0.485 RESID 76 (R): 2.572 ----- -1.025 -1.039 -0.649 0.154 RESID 77 (R): 5.420 ----- 0.766 -2.392 0.859 -0.013 RESID 78 (E): 2.285 ----- -0.625 1.520 -1.961 -0.454 RESID 79 (H): -1.203 ----- -0.354 0.895 1.649 -0.139 RESID 80 (S): 0.784 ----- -0.611 -0.665 -0.752 -0.109 RESID 81 (N): -2.086 ----- 0.460 0.092 0.432 -0.260 RESID 83 (P): ----- ----- 0.429 -0.213 1.323 ----- RESID 84 (Y): 4.188 ----- 1.279 -1.679 1.310 1.081 RESID 86 (Q): ----- ----- -0.011 0.520 -0.937 ----- RESID 87 (Y): 1.191 ----- 2.200 -0.689 3.133 -0.217 RESID 88 (I): ----- ----- -0.906 ----- ----- ----- RESID 89 (V): -0.771 ----- -0.256 -3.991 -0.047 -0.100 RESID 90 (E): -0.188 ----- -0.049 -0.314 2.053 0.485 RESID 91 (D): ----- ----- -0.559 -1.203 -1.787 ----- RESID 92 (W): -0.576 ----- -0.518 -2.430 -1.679 -0.159 RESID 93 (Q): 3.157 ----- -0.794 -0.017 -1.059 0.079 RESID 94 (E): -3.048 ----- 0.167 -1.234 -0.919 0.057 RESID 95 (K): 0.761 ----- -0.292 -0.074 -0.579 -0.583 RESID 96 (Y): -3.496 ----- -0.567 -2.506 -0.667 -0.405 RESID 97 (K): 2.426 ----- -0.581 0.244 -0.854 0.014 RESID 98 (S): -1.422 ----- 0.454 -0.318 -0.971 0.658 RESID 99 (Q): -0.492 ----- -0.303 -0.672 -0.892 0.479 RESID 100 (I): 0.093 ----- -0.049 0.518 -1.370 0.877 RESID 101 (L): -0.447 ----- 0.528 -1.380 -1.324 0.451 RESID 102 (N): 0.459 ----- 0.270 -0.935 -0.319 -0.217 RESID 103 (L): 2.384 ----- 0.262 -0.659 -1.214 0.665 RESID 104 (E): 0.753 ----- -0.155 -0.709 -1.371 0.642 RESID 105 (E): -0.719 ----- -0.457 -1.187 -1.462 0.480 RESID 106 (S): 0.928 ----- -0.937 -0.986 -0.267 -0.144 RESID 107 (K): -0.217 ----- -1.337 -0.247 -1.028 0.520 RESID 108 (A): 1.832 ----- -0.104 -1.098 -0.388 0.230 RESID 109 (T): -1.381 ----- -0.207 -2.338 0.193 0.433 RESID 110 (I): 0.565 ----- -0.557 -1.277 -0.829 0.483 RESID 111 (H): -0.207 ----- -0.747 -1.730 -1.733 0.490 RESID 112 (E): -0.083 ----- -1.736 -1.741 -0.868 0.201 RESID 113 (N): -0.070 ----- -1.641 -1.280 0.245 0.128 RESID 114 (I): 1.795 ----- -0.031 0.197 -0.280 0.621 RESID 115 (G): 1.904 ----- 0.300 -0.042 ----- -0.198 RESID 116 (A): 0.516 0.090 0.957 -1.657 -0.847 0.260 RESID 117 (A): 3.359 ----- 0.721 0.463 -1.238 0.144 RESID 118 (G): -1.806 ----- -0.055 0.342 ----- -0.649 RESID 119 (F): 0.306 -0.132 -0.225 0.608 -1.515 -0.312 RESID 120 (K): -0.072 ----- -1.029 -2.894 -0.153 -0.516 RESID 121 (M): 2.072 -0.160 0.127 -0.039 -1.399 0.224 RESID 122 (S): -3.706 ----- -0.137 0.498 -0.925 -0.490 DATA CS_STAT_INFO N RMS: 1.835 ppm Count: 104 Average Difference: -0.202 +/- 1.832 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 10 Average Difference: -0.030 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 113 Average Difference: 0.316 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 114 Average Difference: 0.672 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 110 Average Difference: 0.594 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 104 Average Difference: -0.123 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.101 -3.074 RESID 2 (S): CA 56.474 56.474 57.476 -1.002 RESID 2 (S): CB 63.484 63.484 63.535 -0.051 RESID 3 (T): N 119.004 119.004 121.053 -2.049 RESID 3 (T): C 175.867 175.867 176.480 -0.613 RESID 3 (T): CA 65.068 65.068 64.660 0.408 RESID 3 (T): CB 68.441 68.441 69.208 -0.767 RESID 3 (T): H 8.964 8.964 8.913 0.051 RESID 4 (L): N 121.518 121.518 121.390 0.128 RESID 4 (L): C 178.886 178.886 178.478 0.408 RESID 4 (L): CA 57.246 57.246 57.790 -0.544 RESID 4 (L): CB 40.645 40.645 41.694 -1.049 RESID 4 (L): H 8.487 8.487 7.959 0.528 RESID 5 (S): N 117.162 117.162 114.104 3.058 RESID 5 (S): C 176.676 176.676 176.720 -0.044 RESID 5 (S): CA 60.827 60.827 61.804 -0.977 RESID 5 (S): CB 61.776 61.776 62.935 -1.159 RESID 5 (S): H 8.289 8.289 8.272 0.017 RESID 6 (N): N 122.387 122.387 119.346 3.041 RESID 6 (N): HA 4.230 4.230 4.567 -0.337 RESID 6 (N): C 177.833 177.833 178.101 -0.268 RESID 6 (N): CA 55.400 55.400 55.548 -0.148 RESID 6 (N): CB 37.348 37.348 38.597 -1.250 RESID 6 (N): H 8.160 8.160 7.483 0.677 RESID 7 (F): N 121.724 121.724 122.032 -0.308 RESID 7 (F): C 177.171 177.171 177.932 -0.761 RESID 7 (F): CA 60.731 60.731 60.434 0.297 RESID 7 (F): CB 38.693 38.693 39.151 -0.459 RESID 7 (F): H 8.254 8.254 8.520 -0.266 RESID 8 (T): N 113.736 113.736 115.755 -2.019 RESID 8 (T): HA 4.278 4.278 3.876 0.402 RESID 8 (T): C 176.016 176.016 176.289 -0.273 RESID 8 (T): CA 66.400 66.400 66.423 -0.023 RESID 8 (T): CB 67.084 67.084 68.504 -1.421 RESID 8 (T): H 8.399 8.399 8.307 0.092 RESID 9 (Q): N 121.349 121.349 119.250 2.099 RESID 9 (Q): C 178.464 178.464 177.980 0.484 RESID 9 (Q): CA 58.448 58.448 59.216 -0.768 RESID 9 (Q): CB 27.564 27.564 28.666 -1.102 RESID 9 (Q): H 7.942 7.942 7.665 0.277 RESID 10 (T): N 117.451 117.451 116.030 1.421 RESID 10 (T): HA 4.278 4.278 4.420 -0.142 RESID 10 (T): C 176.380 176.380 176.584 -0.204 RESID 10 (T): CA 66.353 66.353 65.256 1.097 RESID 10 (T): CB 67.910 67.910 68.563 -0.653 RESID 10 (T): H 7.767 7.767 7.906 -0.139 RESID 11 (L): N 121.448 121.448 122.377 -0.929 RESID 11 (L): C 178.255 178.255 178.780 -0.525 RESID 11 (L): CA 57.614 57.614 58.143 -0.529 RESID 11 (L): CB 40.574 40.574 40.909 -0.335 RESID 11 (L): H 7.958 7.958 7.679 0.279 RESID 12 (E): N 117.911 117.911 119.605 -1.694 RESID 12 (E): C 177.809 177.809 178.774 -0.965 RESID 12 (E): CA 59.675 59.675 60.656 -0.981 RESID 12 (E): CB 27.358 27.358 29.269 -1.911 RESID 12 (E): H 8.206 8.206 7.963 0.243 RESID 13 (D): C 178.880 178.880 179.041 -0.161 RESID 13 (D): CA 58.468 58.468 57.253 1.215 RESID 13 (D): CB 40.613 40.613 40.144 0.469 RESID 14 (V): N 118.703 118.703 120.133 -1.430 RESID 14 (V): C 177.885 177.885 177.915 -0.030 RESID 14 (V): CA 66.212 66.212 66.339 -0.127 RESID 14 (V): CB 30.614 30.614 31.944 -1.330 RESID 14 (V): H 8.943 8.943 7.492 1.451 RESID 15 (F): N 118.897 118.897 120.469 -1.572 RESID 15 (F): C 177.542 177.542 177.132 0.410 RESID 15 (F): CA 61.165 61.165 61.438 -0.273 RESID 15 (F): CB 37.723 37.723 39.333 -1.610 RESID 15 (F): H 8.379 8.379 9.034 -0.655 RESID 16 (R): N 119.285 119.285 119.954 -0.669 RESID 16 (R): C 177.852 177.852 178.080 -0.228 RESID 16 (R): CA 59.972 59.972 59.273 0.699 RESID 16 (R): CB 29.491 29.491 29.914 -0.423 RESID 16 (R): H 8.455 8.455 8.844 -0.389 RESID 17 (R): N 117.721 117.721 119.761 -2.040 RESID 17 (R): C 179.606 179.606 178.917 0.689 RESID 17 (R): CA 58.965 58.965 59.480 -0.515 RESID 17 (R): CB 29.220 29.220 29.931 -0.711 RESID 17 (R): H 7.816 7.816 7.764 0.052 RESID 18 (I): N 121.097 121.097 119.205 1.892 RESID 18 (I): C 177.115 177.115 178.045 -0.930 RESID 18 (I): CA 64.570 64.570 65.314 -0.744 RESID 18 (I): CB 37.150 37.150 37.776 -0.626 RESID 18 (I): H 8.180 8.180 8.252 -0.072 RESID 19 (F): N 120.545 120.545 120.824 -0.279 RESID 19 (F): C 177.154 177.154 177.464 -0.310 RESID 19 (F): CA 61.665 61.665 62.977 -1.312 RESID 19 (F): CB 38.609 38.609 39.048 -0.439 RESID 19 (F): H 8.407 8.407 7.403 1.004 RESID 20 (I): N 118.206 118.206 119.483 -1.277 RESID 20 (I): C 177.915 177.915 178.102 -0.187 RESID 20 (I): CA 63.965 63.965 64.547 -0.582 RESID 20 (I): CB 36.828 36.828 37.650 -0.822 RESID 20 (I): H 8.350 8.350 8.248 0.102 RESID 21 (T): N 116.423 116.423 116.600 -0.177 RESID 21 (T): C 176.419 176.419 176.436 -0.017 RESID 21 (T): CA 66.069 66.069 66.404 -0.335 RESID 21 (T): CB 68.168 68.168 68.802 -0.634 RESID 21 (T): H 7.692 7.692 8.683 -0.991 RESID 22 (Y): N 121.108 121.108 123.987 -2.879 RESID 22 (Y): C 177.398 177.398 177.458 -0.060 RESID 22 (Y): CA 60.953 60.953 61.754 -0.801 RESID 22 (Y): CB 37.643 37.643 37.902 -0.259 RESID 22 (Y): H 8.028 8.028 8.534 -0.506 RESID 23 (M): N 118.337 118.337 116.363 1.974 RESID 23 (M): C 178.156 178.156 178.503 -0.347 RESID 23 (M): CA 57.078 57.078 58.979 -1.901 RESID 23 (M): CB 30.583 30.583 32.237 -1.655 RESID 23 (M): H 8.135 8.135 8.522 -0.387 RESID 24 (D): N 118.883 118.883 120.226 -1.343 RESID 24 (D): C 177.682 177.682 178.225 -0.543 RESID 24 (D): CA 56.222 56.222 56.876 -0.654 RESID 24 (D): CB 39.820 39.820 40.759 -0.939 RESID 24 (D): H 8.208 8.208 7.765 0.443 RESID 25 (N): N 116.989 116.989 119.435 -2.446 RESID 25 (N): C 176.452 176.452 177.341 -0.889 RESID 25 (N): CA 54.859 54.859 56.385 -1.526 RESID 25 (N): CB 38.679 38.679 38.606 0.073 RESID 25 (N): H 7.746 7.746 7.890 -0.144 RESID 26 (W): N 120.811 120.811 121.746 -0.935 RESID 26 (W): C 177.694 177.694 177.242 0.452 RESID 26 (W): CA 58.922 58.922 62.277 -3.355 RESID 26 (W): CB 28.772 28.772 29.115 -0.343 RESID 26 (W): H 7.951 7.951 8.180 -0.229 RESID 27 (R): N 119.926 119.926 117.078 2.848 RESID 27 (R): C 177.355 177.355 178.977 -1.622 RESID 27 (R): CA 57.844 57.844 59.313 -1.469 RESID 27 (R): CB 29.249 29.249 29.919 -0.670 RESID 27 (R): H 7.971 7.971 7.528 0.443 RESID 28 (Q): N 118.022 118.022 118.429 -0.407 RESID 28 (Q): C 176.547 176.547 177.670 -1.123 RESID 28 (Q): CA 56.751 56.751 58.032 -1.281 RESID 28 (Q): CB 28.167 28.167 28.805 -0.638 RESID 28 (Q): H 7.868 7.868 7.559 0.309 RESID 29 (N): N 118.257 118.257 117.167 1.090 RESID 29 (N): C 175.576 175.576 176.746 -1.170 RESID 29 (N): CA 53.311 53.311 54.789 -1.478 RESID 29 (N): CB 38.530 38.530 38.748 -0.218 RESID 29 (N): H 7.915 7.915 8.368 -0.453 RESID 30 (T): N 113.464 113.464 114.478 -1.014 RESID 30 (T): HA 4.348 4.348 4.007 0.341 RESID 30 (T): C 175.453 175.453 176.164 -0.711 RESID 30 (T): CA 62.528 62.528 65.372 -2.844 RESID 30 (T): CB 69.103 69.103 68.840 0.263 RESID 30 (T): H 7.840 7.840 7.137 0.703 RESID 31 (T): N 116.868 116.868 115.626 1.242 RESID 31 (T): C 175.450 175.450 175.684 -0.234 RESID 31 (T): CA 63.705 63.705 65.702 -1.997 RESID 31 (T): CB 69.132 69.132 67.815 1.317 RESID 31 (T): H 7.955 7.955 7.576 0.379 RESID 32 (A): N 124.803 124.803 124.408 0.395 RESID 32 (A): C 179.686 179.686 179.541 0.145 RESID 32 (A): CA 53.748 53.748 55.269 -1.521 RESID 32 (A): CB 17.669 17.669 17.984 -0.315 RESID 32 (A): H 8.226 8.226 7.922 0.304 RESID 33 (E): N 118.847 118.847 117.590 1.257 RESID 33 (E): C 177.525 177.525 179.287 -1.762 RESID 33 (E): CA 58.026 58.026 59.154 -1.128 RESID 33 (E): CB 27.793 27.793 29.324 -1.531 RESID 33 (E): H 8.153 8.153 7.830 0.323 RESID 34 (Q): N 119.840 119.840 117.671 2.169 RESID 34 (Q): C 177.628 177.628 178.601 -0.973 RESID 34 (Q): CA 57.976 57.976 58.083 -0.107 RESID 34 (Q): CB 27.786 27.786 28.912 -1.125 RESID 34 (Q): H 8.109 8.109 7.384 0.725 RESID 35 (E): N 119.894 119.894 120.751 -0.857 RESID 35 (E): C 178.149 178.149 177.658 0.491 RESID 35 (E): CA 58.160 58.160 59.296 -1.136 RESID 35 (E): CB 28.337 28.337 28.602 -0.265 RESID 35 (E): H 8.170 8.170 8.820 -0.650 RESID 36 (A): N 123.045 123.045 121.184 1.861 RESID 36 (A): C 179.303 179.303 179.648 -0.345 RESID 36 (A): CA 53.615 53.615 54.620 -1.005 RESID 36 (A): CB 17.788 17.788 18.003 -0.215 RESID 36 (A): H 7.884 7.884 7.552 0.332 RESID 37 (L): N 119.469 119.469 118.138 1.331 RESID 37 (L): C 178.226 178.226 179.067 -0.841 RESID 37 (L): CA 56.671 56.671 57.659 -0.988 RESID 37 (L): CB 40.965 40.965 41.826 -0.861 RESID 37 (L): H 7.907 7.907 7.538 0.369 RESID 38 (Q): N 118.655 118.655 118.065 0.590 RESID 38 (Q): C 176.775 176.775 178.190 -1.415 RESID 38 (Q): CA 57.420 57.420 58.595 -1.175 RESID 38 (Q): CB 28.042 28.042 27.932 0.110 RESID 38 (Q): H 8.097 8.097 7.544 0.553 RESID 39 (A): N 121.284 121.284 122.422 -1.138 RESID 39 (A): C 178.516 178.516 178.741 -0.225 RESID 39 (A): CA 53.221 53.221 54.701 -1.480 RESID 39 (A): CB 18.032 18.032 18.084 -0.052 RESID 39 (A): H 7.724 7.724 8.047 -0.323 RESID 40 (K): N 118.343 118.343 116.933 1.410 RESID 40 (K): C 176.835 176.835 176.539 0.296 RESID 40 (K): CA 56.436 56.436 57.569 -1.133 RESID 40 (K): CB 32.005 32.005 32.377 -0.372 RESID 40 (K): H 7.702 7.702 7.441 0.261 RESID 41 (V): N 118.825 118.825 119.300 -0.475 RESID 41 (V): C 175.383 175.383 175.117 0.266 RESID 41 (V): CA 62.305 62.305 61.224 1.081 RESID 41 (V): CB 31.695 31.695 31.748 -0.053 RESID 41 (V): H 7.723 7.723 7.822 -0.098 RESID 42 (D): N 122.980 122.980 123.123 -0.143 RESID 42 (D): HA 4.323 4.323 4.561 -0.238 RESID 42 (D): C 176.128 176.128 177.281 -1.153 RESID 42 (D): CA 53.641 53.641 55.202 -1.561 RESID 42 (D): CB 40.281 40.281 39.374 0.907 RESID 42 (D): H 8.229 8.229 7.871 0.358 RESID 43 (A): N 123.146 123.146 122.347 0.799 RESID 43 (A): C 178.308 178.308 178.362 -0.054 RESID 43 (A): CA 53.366 53.366 54.178 -0.812 RESID 43 (A): CB 18.215 18.215 18.348 -0.133 RESID 43 (A): H 8.095 8.095 8.164 -0.069 RESID 44 (E): N 117.625 117.625 116.505 1.120 RESID 44 (E): C 176.974 176.974 176.626 0.348 RESID 44 (E): CA 57.011 57.011 57.146 -0.135 RESID 44 (E): CB 28.434 28.434 30.159 -1.725 RESID 44 (E): H 8.173 8.173 7.918 0.255 RESID 45 (N): N 117.214 117.214 114.301 2.913 RESID 45 (N): C 176.652 176.652 176.170 0.482 RESID 45 (N): CA 53.544 53.544 55.166 -1.622 RESID 45 (N): CB 38.334 38.334 37.036 1.298 RESID 45 (N): H 8.059 8.059 7.864 0.195 RESID 46 (F): N 120.987 120.987 118.864 2.123 RESID 46 (F): C 176.975 176.975 176.445 0.530 RESID 46 (F): CA 60.113 60.113 59.886 0.227 RESID 46 (F): CB 38.290 38.290 39.164 -0.874 RESID 46 (F): H 8.163 8.163 8.396 -0.233 RESID 47 (Y): N 116.519 116.519 118.618 -2.099 RESID 47 (Y): C 176.063 176.063 176.859 -0.796 RESID 47 (Y): CA 60.569 60.569 61.190 -0.621 RESID 47 (Y): CB 36.886 36.886 38.270 -1.384 RESID 47 (Y): H 7.417 7.417 8.240 -0.823 RESID 48 (Y): N 116.519 116.519 117.061 -0.542 RESID 48 (Y): C 177.063 177.063 177.699 -0.636 RESID 48 (Y): CA 60.569 60.569 61.937 -1.368 RESID 48 (Y): CB 36.886 36.886 37.660 -0.774 RESID 48 (Y): H 7.417 7.417 7.768 -0.351 RESID 49 (V): N 118.292 118.292 119.535 -1.243 RESID 49 (V): C 177.154 177.154 177.673 -0.519 RESID 49 (V): CA 66.194 66.194 66.324 -0.130 RESID 49 (V): CB 30.389 30.389 30.836 -0.447 RESID 49 (V): H 7.439 7.439 7.464 -0.025 RESID 50 (I): N 117.581 117.581 119.610 -2.029 RESID 50 (I): C 177.307 177.307 177.763 -0.456 RESID 50 (I): CA 63.876 63.876 64.882 -1.006 RESID 50 (I): CB 35.725 35.725 37.307 -1.582 RESID 50 (I): H 7.491 7.491 6.896 0.595 RESID 51 (L): N 120.363 120.363 120.180 0.183 RESID 51 (L): C 178.335 178.335 178.692 -0.357 RESID 51 (L): CA 58.042 58.042 57.507 0.535 RESID 51 (L): CB 40.550 40.550 40.838 -0.288 RESID 51 (L): H 7.699 7.699 7.218 0.481 RESID 53 (L): C 178.638 178.638 178.095 0.543 RESID 53 (L): CA 57.795 57.795 58.714 -0.919 RESID 53 (L): CB 40.796 40.796 41.789 -0.993 RESID 54 (M): N 117.957 117.957 116.879 1.078 RESID 54 (M): C 178.471 178.471 178.685 -0.214 RESID 54 (M): CA 58.432 58.432 58.273 0.159 RESID 54 (M): CB 31.395 31.395 31.137 0.258 RESID 54 (M): H 8.396 8.396 7.589 0.807 RESID 56 (M): C 177.895 177.895 178.459 -0.564 RESID 56 (M): CA 58.793 58.793 59.687 -0.894 RESID 57 (I): N 119.111 119.111 118.165 0.946 RESID 57 (I): C 179.504 179.504 177.719 1.785 RESID 57 (I): CA 64.890 64.890 64.582 0.309 RESID 57 (I): CB 36.497 36.497 37.968 -1.471 RESID 57 (I): H 8.556 8.556 7.880 0.676 RESID 58 (G): N 111.097 111.097 107.822 3.275 RESID 58 (G): C 174.211 174.211 176.104 -1.893 RESID 58 (G): CA 47.038 47.038 47.264 -0.226 RESID 58 (G): H 8.745 8.745 7.899 0.846 RESID 59 (M): N 120.903 120.903 121.336 -0.433 RESID 59 (M): C 178.075 178.075 177.785 0.290 RESID 59 (M): CA 58.763 58.763 58.051 0.712 RESID 59 (M): CB 32.415 32.415 32.486 -0.071 RESID 59 (M): H 8.612 8.612 8.715 -0.103 RESID 60 (F): N 117.888 117.888 117.737 0.151 RESID 60 (F): C 177.292 177.292 177.377 -0.085 RESID 60 (F): CA 60.486 60.486 61.828 -1.343 RESID 60 (F): CB 38.213 38.213 38.562 -0.348 RESID 60 (F): H 8.495 8.495 7.697 0.798 RESID 61 (S): N 115.530 115.530 115.496 0.034 RESID 61 (S): C 175.141 175.141 176.569 -1.428 RESID 61 (S): CA 63.198 63.198 61.093 2.105 RESID 61 (S): CB 62.050 62.050 62.901 -0.851 RESID 61 (S): H 8.338 8.338 7.930 0.408 RESID 62 (F): N 121.237 121.237 122.499 -1.262 RESID 62 (F): C 176.761 176.761 177.292 -0.531 RESID 62 (F): CA 60.791 60.791 61.423 -0.632 RESID 62 (F): CB 38.124 38.124 39.335 -1.211 RESID 62 (F): H 8.077 8.077 7.830 0.247 RESID 64 (I): N 118.608 118.608 120.392 -1.784 RESID 64 (I): C 177.805 177.805 177.696 0.109 RESID 64 (I): CA 64.465 64.465 65.573 -1.108 RESID 64 (I): CB 35.984 35.984 38.228 -2.244 RESID 64 (I): H 7.956 7.956 8.043 -0.087 RESID 65 (V): N 119.395 119.395 119.011 0.384 RESID 65 (V): C 177.045 177.045 176.954 0.091 RESID 65 (V): CA 66.773 66.773 65.535 1.238 RESID 65 (V): CB 30.099 30.099 31.544 -1.445 RESID 65 (V): H 8.137 8.137 7.576 0.561 RESID 67 (I): C 179.153 179.153 177.837 1.316 RESID 67 (I): CA 64.933 64.933 65.359 -0.426 RESID 67 (I): CB 36.977 36.977 37.804 -0.827 RESID 68 (L): N 123.998 123.998 121.026 2.972 RESID 68 (L): HA 4.301 4.301 3.964 0.337 RESID 68 (L): CA 58.529 58.529 58.558 -0.029 RESID 68 (L): CB 40.768 40.768 41.863 -1.095 RESID 68 (L): H 8.540 8.540 7.524 1.016 RESID 69 (V): N 120.584 120.584 117.893 2.691 RESID 69 (V): C 177.859 177.859 178.050 -0.191 RESID 69 (V): CA 65.949 65.949 66.887 -0.938 RESID 69 (V): CB 30.847 30.847 30.997 -0.150 RESID 69 (V): H 8.173 8.173 8.099 0.074 RESID 70 (S): N 114.121 114.121 116.245 -2.124 RESID 70 (S): CA 61.630 61.630 62.319 -0.689 RESID 70 (S): CB 62.527 62.527 63.206 -0.679 RESID 70 (S): H 7.898 7.898 8.162 -0.264 RESID 71 (T): HA 4.300 4.300 4.082 0.218 RESID 71 (T): C 176.381 176.381 176.741 -0.360 RESID 71 (T): CA 65.981 65.981 67.433 -1.452 RESID 71 (T): CB 68.416 68.416 68.769 -0.353 RESID 72 (V): N 121.958 121.958 121.279 0.679 RESID 72 (V): C 177.791 177.791 176.872 0.919 RESID 72 (V): CA 65.532 65.532 65.963 -0.431 RESID 72 (V): CB 30.882 30.882 31.752 -0.870 RESID 72 (V): H 8.092 8.092 7.873 0.219 RESID 73 (K): C 178.310 178.310 179.281 -0.971 RESID 73 (K): CA 58.279 58.279 59.091 -0.812 RESID 73 (K): CB 31.350 31.350 32.285 -0.935 RESID 74 (S): N 114.589 114.589 115.000 -0.411 RESID 74 (S): C 175.895 175.895 176.284 -0.389 RESID 74 (S): CA 59.979 59.979 61.002 -1.023 RESID 74 (S): CB 62.823 62.823 62.970 -0.147 RESID 74 (S): H 7.816 7.816 8.396 -0.580 RESID 75 (K): N 121.984 121.984 120.976 1.008 RESID 75 (K): C 177.649 177.649 177.801 -0.152 RESID 75 (K): CA 56.892 56.892 58.135 -1.243 RESID 75 (K): CB 31.263 31.263 32.265 -1.002 RESID 75 (K): H 7.964 7.964 7.419 0.545 RESID 76 (R): N 119.656 119.656 116.713 2.943 RESID 76 (R): C 177.010 177.010 176.956 0.054 RESID 76 (R): CA 56.671 56.671 57.688 -1.017 RESID 76 (R): CB 29.471 29.471 30.569 -1.098 RESID 76 (R): H 7.909 7.909 7.432 0.477 RESID 77 (R): N 120.815 120.815 116.606 4.209 RESID 77 (R): C 176.633 176.633 176.710 -0.077 RESID 77 (R): CA 56.355 56.355 56.222 0.133 RESID 77 (R): CB 29.718 29.718 32.361 -2.643 RESID 77 (R): H 7.860 7.860 8.059 -0.199 RESID 78 (E): N 120.635 120.635 117.190 3.445 RESID 78 (E): C 176.320 176.320 174.379 1.941 RESID 78 (E): CA 56.368 56.368 55.805 0.563 RESID 78 (E): CB 29.083 29.083 34.280 -5.197 RESID 78 (E): H 8.119 8.119 8.211 -0.092 RESID 79 (H): N 117.659 117.659 116.166 1.493 RESID 79 (H): C 174.583 174.583 174.104 0.479 RESID 79 (H): CA 54.918 54.918 55.920 -1.002 RESID 79 (H): CB 28.249 28.249 29.808 -1.559 RESID 79 (H): H 8.042 8.042 8.776 -0.734 RESID 80 (S): N 116.920 116.920 119.265 -2.345 RESID 80 (S): C 174.323 174.323 173.499 0.824 RESID 80 (S): CA 58.377 58.377 57.362 1.015 RESID 80 (S): CB 63.113 63.113 65.891 -2.778 RESID 80 (S): H 8.151 8.151 8.019 0.132 RESID 81 (N): N 120.963 120.963 119.042 1.921 RESID 81 (N): C 174.436 174.436 174.356 0.080 RESID 81 (N): CA 52.945 52.945 53.402 -0.457 RESID 81 (N): CB 38.324 38.324 39.497 -1.173 RESID 81 (N): H 8.411 8.411 8.805 -0.394 RESID 83 (P): C 176.072 176.072 175.901 0.171 RESID 83 (P): CA 62.420 62.420 62.956 -0.536 RESID 83 (P): CB 33.212 33.212 32.307 0.905 RESID 84 (Y): N 124.146 124.146 120.297 3.849 RESID 84 (Y): C 176.670 176.670 176.360 0.310 RESID 84 (Y): CA 55.352 55.352 57.038 -1.686 RESID 84 (Y): CB 40.958 40.958 39.747 1.211 RESID 84 (Y): H 8.487 8.487 8.425 0.062 RESID 86 (Q): C 177.884 177.884 176.632 1.252 RESID 86 (Q): CA 59.593 59.593 58.693 0.900 RESID 86 (Q): CB 27.335 27.335 27.735 -0.400 RESID 87 (Y): N 119.339 119.339 121.086 -1.747 RESID 87 (Y): C 178.922 178.922 177.494 1.428 RESID 87 (Y): CA 57.225 57.225 61.715 -4.490 RESID 87 (Y): CB 40.155 40.155 38.445 1.710 RESID 87 (Y): H 7.981 7.981 8.248 -0.267 RESID 88 (I): C 175.951 175.951 177.722 -1.771 RESID 89 (V): N 119.921 119.921 118.765 1.156 RESID 89 (V): C 177.806 177.806 177.734 0.072 RESID 89 (V): CA 63.289 63.289 65.451 -2.162 RESID 89 (V): CB 31.247 31.247 31.005 0.242 RESID 89 (V): H 7.397 7.397 8.391 -0.994 RESID 90 (E): N 119.266 119.266 120.577 -1.311 RESID 90 (E): C 178.316 178.316 178.464 -0.148 RESID 90 (E): CA 58.285 58.285 60.223 -1.938 RESID 90 (E): CB 31.270 31.270 28.973 2.297 RESID 90 (E): H 8.111 8.111 7.751 0.360 RESID 91 (D): C 177.542 177.542 178.340 -0.798 RESID 91 (D): CA 56.637 56.637 57.018 -0.381 RESID 91 (D): CB 38.852 38.852 40.148 -1.296 RESID 92 (W): N 120.874 120.874 121.461 -0.587 RESID 92 (W): C 177.384 177.384 177.811 -0.427 RESID 92 (W): CA 59.510 59.510 59.315 0.195 RESID 92 (W): CB 27.817 27.817 30.357 -2.540 RESID 92 (W): H 7.852 7.852 7.529 0.323 RESID 93 (Q): N 119.478 119.478 119.462 0.016 RESID 93 (Q): C 177.653 177.653 178.321 -0.668 RESID 93 (Q): CA 58.991 58.991 59.441 -0.450 RESID 93 (Q): CB 27.205 27.205 28.601 -1.395 RESID 93 (Q): H 8.010 8.010 8.680 -0.670 RESID 94 (E): N 117.531 117.531 120.113 -2.582 RESID 94 (E): C 178.798 178.798 178.695 0.103 RESID 94 (E): CA 57.794 57.794 58.759 -0.965 RESID 94 (E): CB 28.816 28.816 29.557 -0.741 RESID 94 (E): H 7.589 7.589 8.033 -0.444 RESID 95 (K): N 119.905 119.905 119.104 0.801 RESID 95 (K): C 178.416 178.416 178.794 -0.378 RESID 95 (K): CA 58.576 58.576 58.838 -0.262 RESID 95 (K): CB 32.120 32.120 32.277 -0.157 RESID 95 (K): H 7.832 7.832 7.390 0.442 RESID 96 (Y): N 117.063 117.063 120.730 -3.667 RESID 96 (Y): C 176.535 176.535 177.263 -0.728 RESID 96 (Y): CA 58.804 58.804 61.363 -2.559 RESID 96 (Y): CB 37.106 37.106 38.493 -1.387 RESID 96 (Y): H 7.916 7.916 7.774 0.142 RESID 97 (K): N 120.781 120.781 119.528 1.253 RESID 97 (K): C 178.281 178.281 178.795 -0.514 RESID 97 (K): CA 59.605 59.605 59.746 -0.141 RESID 97 (K): CB 31.265 31.265 32.175 -0.910 RESID 97 (K): H 7.610 7.610 7.676 -0.066 RESID 98 (S): N 113.319 113.319 113.837 -0.518 RESID 98 (S): C 176.355 176.355 176.570 -0.215 RESID 98 (S): CA 60.840 60.840 61.893 -1.053 RESID 98 (S): CB 61.944 61.944 62.570 -0.626 RESID 98 (S): H 8.180 8.180 7.697 0.483 RESID 99 (Q): N 121.218 121.218 122.694 -1.476 RESID 99 (Q): C 178.134 178.134 178.347 -0.213 RESID 99 (Q): CA 58.234 58.234 58.627 -0.393 RESID 99 (Q): CB 27.521 27.521 28.092 -0.571 RESID 99 (Q): H 7.822 7.822 7.305 0.517 RESID 100 (I): N 119.936 119.936 120.560 -0.624 RESID 100 (I): C 177.443 177.443 178.175 -0.732 RESID 100 (I): CA 63.808 63.808 65.220 -1.412 RESID 100 (I): CB 36.622 36.622 37.934 -1.312 RESID 100 (I): H 7.992 7.992 7.511 0.481 RESID 101 (L): N 120.350 120.350 119.205 1.145 RESID 101 (L): C 178.913 178.913 178.508 0.405 RESID 101 (L): CA 56.911 56.911 58.236 -1.325 RESID 101 (L): CB 40.296 40.296 41.589 -1.293 RESID 101 (L): H 7.861 7.861 7.646 0.215 RESID 102 (N): N 117.859 117.859 118.466 -0.607 RESID 102 (N): C 177.647 177.647 177.757 -0.110 RESID 102 (N): CA 54.937 54.937 55.996 -1.060 RESID 102 (N): CB 37.917 37.917 38.311 -0.394 RESID 102 (N): H 7.767 7.767 7.853 -0.086 RESID 103 (L): N 122.625 122.625 120.507 2.118 RESID 103 (L): C 178.656 178.656 178.612 0.044 RESID 103 (L): CA 57.339 57.339 58.006 -0.667 RESID 103 (L): CB 40.726 40.726 42.025 -1.299 RESID 103 (L): H 8.021 8.021 8.703 -0.682 RESID 104 (E): N 118.900 118.900 118.782 0.118 RESID 104 (E): C 178.825 178.825 178.761 0.064 RESID 104 (E): CA 58.665 58.665 59.919 -1.254 RESID 104 (E): CB 27.791 27.791 29.219 -1.428 RESID 104 (E): H 8.267 8.267 7.704 0.563 RESID 105 (E): N 119.025 119.025 118.923 0.102 RESID 105 (E): C 178.532 178.532 178.957 -0.425 RESID 105 (E): CA 57.823 57.823 58.523 -0.700 RESID 105 (E): CB 28.159 28.159 29.269 -1.110 RESID 105 (E): H 8.079 8.079 7.712 0.367 RESID 106 (S): N 116.209 116.209 116.053 0.156 RESID 106 (S): C 175.406 175.406 176.504 -1.098 RESID 106 (S): CA 60.134 60.134 61.637 -1.503 RESID 106 (S): CB 62.748 62.748 63.224 -0.476 RESID 106 (S): H 7.942 7.942 8.334 -0.392 RESID 107 (K): N 121.873 121.873 121.372 0.501 RESID 107 (K): C 177.217 177.217 178.177 -0.960 RESID 107 (K): CA 59.017 59.017 59.111 -0.094 RESID 107 (K): CB 31.428 31.428 32.068 -0.640 RESID 107 (K): H 7.917 7.917 8.308 -0.391 RESID 108 (A): N 121.920 121.920 120.979 0.941 RESID 108 (A): C 179.577 179.577 179.656 -0.079 RESID 108 (A): CA 54.338 54.338 55.242 -0.904 RESID 108 (A): CB 17.570 17.570 17.996 -0.426 RESID 108 (A): H 7.956 7.956 7.657 0.299 RESID 109 (T): N 114.512 114.512 114.953 -0.441 RESID 109 (T): C 176.373 176.373 176.602 -0.229 RESID 109 (T): CA 64.381 64.381 65.753 -1.372 RESID 109 (T): CB 68.652 68.652 68.368 0.284 RESID 109 (T): H 7.844 7.844 7.386 0.458 RESID 110 (I): N 122.486 122.486 122.255 0.231 RESID 110 (I): C 177.059 177.059 178.331 -1.272 RESID 110 (I): CA 64.071 64.071 64.582 -0.511 RESID 110 (I): CB 36.915 36.915 37.333 -0.418 RESID 110 (I): H 8.000 8.000 7.576 0.424 RESID 111 (H): N 118.524 118.524 118.089 0.435 RESID 111 (H): C 176.567 176.567 178.035 -1.468 RESID 111 (H): CA 58.118 58.118 58.942 -0.824 RESID 111 (H): CB 28.153 28.153 29.184 -1.031 RESID 111 (H): H 8.324 8.324 8.203 0.121 RESID 112 (E): N 118.814 118.814 119.711 -0.897 RESID 112 (E): C 177.683 177.683 179.199 -1.516 RESID 112 (E): CA 57.625 57.625 59.257 -1.632 RESID 112 (E): CB 28.429 28.429 29.508 -1.079 RESID 112 (E): H 8.110 8.110 8.166 -0.056 RESID 113 (N): N 117.915 117.915 118.225 -0.310 RESID 113 (N): C 176.404 176.404 177.700 -1.296 RESID 113 (N): CA 54.713 54.713 55.824 -1.111 RESID 113 (N): CB 38.811 38.811 38.680 0.131 RESID 113 (N): H 7.982 7.982 7.743 0.239 RESID 114 (I): N 119.971 119.971 119.536 0.435 RESID 114 (I): C 177.039 177.039 178.182 -1.143 RESID 114 (I): CA 63.324 63.324 64.451 -1.127 RESID 114 (I): CB 37.055 37.055 37.101 -0.046 RESID 114 (I): H 8.041 8.041 7.594 0.447 RESID 115 (G): N 108.864 108.864 106.581 2.283 RESID 115 (G): C 175.204 175.204 175.243 -0.039 RESID 115 (G): CA 45.868 45.868 46.101 -0.233 RESID 115 (G): H 7.977 7.977 7.711 0.266 RESID 116 (A): N 123.570 123.570 122.536 1.034 RESID 116 (A): HA 4.254 4.254 4.137 0.117 RESID 116 (A): C 178.382 178.382 177.186 1.196 RESID 116 (A): CA 52.974 52.974 52.668 0.306 RESID 116 (A): CB 18.106 18.106 19.112 -1.006 RESID 116 (A): H 7.818 7.818 7.114 0.704 RESID 117 (A): N 120.751 120.751 118.148 2.603 RESID 117 (A): C 178.099 178.099 177.765 0.334 RESID 117 (A): CA 52.818 52.818 53.177 -0.359 RESID 117 (A): CB 18.130 18.130 17.381 0.749 RESID 117 (A): H 7.766 7.766 7.779 -0.013 RESID 118 (G): N 105.627 105.627 106.203 -0.576 RESID 118 (G): C 174.144 174.144 173.965 0.179 RESID 118 (G): CA 45.505 45.505 45.033 0.472 RESID 118 (G): H 7.885 7.885 8.379 -0.494 RESID 119 (F): N 119.825 119.825 119.908 -0.083 RESID 119 (F): HA 4.542 4.542 4.656 -0.114 RESID 119 (F): C 175.543 175.543 174.450 1.093 RESID 119 (F): CA 57.858 57.858 58.258 -0.400 RESID 119 (F): CB 38.866 38.866 40.247 -1.381 RESID 119 (F): H 7.730 7.730 7.629 0.101 RESID 120 (K): N 122.164 122.164 124.546 -2.382 RESID 120 (K): C 175.748 175.748 175.624 0.124 RESID 120 (K): CA 55.644 55.644 56.401 -0.756 RESID 120 (K): CB 32.442 32.442 32.611 -0.169 RESID 120 (K): H 7.897 7.897 8.391 -0.494 RESID 121 (M): N 119.305 119.305 119.945 -0.640 RESID 121 (M): HA 4.481 4.481 4.736 -0.255 RESID 121 (M): C 175.641 175.641 176.029 -0.388 RESID 121 (M): CA 54.851 54.851 54.747 0.104 RESID 121 (M): CB 32.855 32.855 34.067 -1.212 RESID 121 (M): H 7.937 7.937 8.078 -0.141 RESID 122 (S): N 117.184 117.184 119.392 -2.208 RESID 122 (S): C 173.619 173.619 173.704 -0.085 RESID 122 (S): CA 57.625 57.625 56.597 1.028 RESID 122 (S): CB 62.847 62.847 63.880 -1.033 RESID 122 (S): H 8.052 8.052 8.448 -0.396 N HA C CA CB H RESID 3 (T): -2.049 ----- -0.613 0.408 -0.767 0.051 RESID 4 (L): 0.128 ----- 0.408 -0.544 -1.049 0.528 RESID 5 (S): 3.058 ----- -0.044 -0.977 -1.159 0.017 RESID 6 (N): 3.041 -0.337 -0.268 -0.148 -1.250 0.677 RESID 7 (F): -0.308 ----- -0.761 0.297 -0.459 -0.266 RESID 8 (T): -2.019 0.402 -0.273 -0.023 -1.421 0.092 RESID 9 (Q): 2.099 ----- 0.484 -0.768 -1.102 0.277 RESID 10 (T): 1.421 -0.142 -0.204 1.097 -0.653 -0.139 RESID 11 (L): -0.929 ----- -0.525 -0.529 -0.335 0.279 RESID 12 (E): -1.694 ----- -0.965 -0.981 -1.911 0.243 RESID 13 (D): ----- ----- -0.161 1.215 0.469 ----- RESID 14 (V): -1.430 ----- -0.030 -0.127 -1.330 1.451 RESID 15 (F): -1.572 ----- 0.410 -0.273 -1.610 -0.655 RESID 16 (R): -0.669 ----- -0.228 0.699 -0.423 -0.389 RESID 17 (R): -2.040 ----- 0.689 -0.515 -0.711 0.052 RESID 18 (I): 1.892 ----- -0.930 -0.744 -0.626 -0.072 RESID 19 (F): -0.279 ----- -0.310 -1.312 -0.439 1.004 RESID 20 (I): -1.277 ----- -0.187 -0.582 -0.822 0.102 RESID 21 (T): -0.177 ----- -0.017 -0.335 -0.634 -0.991 RESID 22 (Y): -2.879 ----- -0.060 -0.801 -0.259 -0.506 RESID 23 (M): 1.974 ----- -0.347 -1.901 -1.655 -0.387 RESID 24 (D): -1.343 ----- -0.543 -0.654 -0.939 0.443 RESID 25 (N): -2.446 ----- -0.889 -1.526 0.073 -0.144 RESID 26 (W): -0.935 ----- 0.452 -3.355 -0.343 -0.229 RESID 27 (R): 2.848 ----- -1.622 -1.469 -0.670 0.443 RESID 28 (Q): -0.407 ----- -1.123 -1.281 -0.638 0.309 RESID 29 (N): 1.090 ----- -1.170 -1.478 -0.218 -0.453 RESID 30 (T): -1.014 0.341 -0.711 -2.844 0.263 0.703 RESID 31 (T): 1.242 ----- -0.234 -1.997 1.317 0.379 RESID 32 (A): 0.395 ----- 0.145 -1.521 -0.315 0.304 RESID 33 (E): 1.257 ----- -1.762 -1.128 -1.531 0.323 RESID 34 (Q): 2.169 ----- -0.973 -0.107 -1.125 0.725 RESID 35 (E): -0.857 ----- 0.491 -1.136 -0.265 -0.650 RESID 36 (A): 1.861 ----- -0.345 -1.005 -0.215 0.332 RESID 37 (L): 1.331 ----- -0.841 -0.988 -0.861 0.369 RESID 38 (Q): 0.590 ----- -1.415 -1.175 0.110 0.553 RESID 39 (A): -1.138 ----- -0.225 -1.480 -0.052 -0.323 RESID 40 (K): 1.410 ----- 0.296 -1.133 -0.372 0.261 RESID 41 (V): -0.475 ----- 0.266 1.081 -0.053 -0.098 RESID 42 (D): -0.143 -0.238 -1.153 -1.561 0.907 0.358 RESID 43 (A): 0.799 ----- -0.054 -0.812 -0.133 -0.069 RESID 44 (E): 1.120 ----- 0.348 -0.135 -1.725 0.255 RESID 45 (N): 2.913 ----- 0.482 -1.622 1.298 0.195 RESID 46 (F): 2.123 ----- 0.530 0.227 -0.874 -0.233 RESID 47 (Y): -2.099 ----- -0.796 -0.621 -1.384 -0.823 RESID 48 (Y): -0.542 ----- -0.636 -1.368 -0.774 -0.351 RESID 49 (V): -1.243 ----- -0.519 -0.130 -0.447 -0.025 RESID 50 (I): -2.029 ----- -0.456 -1.006 -1.582 0.595 RESID 51 (L): 0.183 ----- -0.357 0.535 -0.288 0.481 RESID 53 (L): ----- ----- 0.543 -0.919 -0.993 ----- RESID 54 (M): 1.078 ----- -0.214 0.159 0.258 0.807 RESID 56 (M): ----- ----- -0.564 -0.894 ----- ----- RESID 57 (I): 0.946 ----- 1.785 0.309 -1.471 0.676 RESID 58 (G): 3.275 ----- -1.893 -0.226 ----- 0.846 RESID 59 (M): -0.433 ----- 0.290 0.712 -0.071 -0.103 RESID 60 (F): 0.151 ----- -0.085 -1.343 -0.348 0.798 RESID 61 (S): 0.034 ----- -1.428 2.105 -0.851 0.408 RESID 62 (F): -1.262 ----- -0.531 -0.632 -1.211 0.247 RESID 64 (I): -1.784 ----- 0.109 -1.108 -2.244 -0.087 RESID 65 (V): 0.384 ----- 0.091 1.238 -1.445 0.561 RESID 67 (I): ----- ----- 1.316 -0.426 -0.827 ----- RESID 68 (L): 2.972 0.337 ----- -0.029 -1.095 1.016 RESID 69 (V): 2.691 ----- -0.191 -0.938 -0.150 0.074 RESID 70 (S): -2.124 ----- ----- -0.689 -0.679 -0.264 RESID 71 (T): ----- 0.218 -0.360 -1.452 -0.353 ----- RESID 72 (V): 0.679 ----- 0.919 -0.431 -0.870 0.219 RESID 73 (K): ----- ----- -0.971 -0.812 -0.935 ----- RESID 74 (S): -0.411 ----- -0.389 -1.023 -0.147 -0.580 RESID 75 (K): 1.008 ----- -0.152 -1.243 -1.002 0.545 RESID 76 (R): 2.943 ----- 0.054 -1.017 -1.098 0.477 RESID 77 (R): 4.209 ----- -0.077 0.133 -2.643 -0.199 RESID 78 (E): 3.445 ----- 1.941 0.563 -5.197 -0.092 RESID 79 (H): 1.493 ----- 0.479 -1.002 -1.559 -0.734 RESID 80 (S): -2.345 ----- 0.824 1.015 -2.778 0.132 RESID 81 (N): 1.921 ----- 0.080 -0.457 -1.173 -0.394 RESID 83 (P): ----- ----- 0.171 -0.536 0.905 ----- RESID 84 (Y): 3.849 ----- 0.310 -1.686 1.211 0.062 RESID 86 (Q): ----- ----- 1.252 0.900 -0.400 ----- RESID 87 (Y): -1.747 ----- 1.428 -4.490 1.710 -0.267 RESID 88 (I): ----- ----- -1.771 ----- ----- ----- RESID 89 (V): 1.156 ----- 0.072 -2.162 0.242 -0.994 RESID 90 (E): -1.311 ----- -0.148 -1.938 2.297 0.360 RESID 91 (D): ----- ----- -0.798 -0.381 -1.296 ----- RESID 92 (W): -0.587 ----- -0.427 0.195 -2.540 0.323 RESID 93 (Q): 0.016 ----- -0.668 -0.450 -1.395 -0.670 RESID 94 (E): -2.582 ----- 0.103 -0.965 -0.741 -0.444 RESID 95 (K): 0.801 ----- -0.378 -0.262 -0.157 0.442 RESID 96 (Y): -3.667 ----- -0.728 -2.559 -1.387 0.142 RESID 97 (K): 1.253 ----- -0.514 -0.141 -0.910 -0.066 RESID 98 (S): -0.518 ----- -0.215 -1.053 -0.626 0.483 RESID 99 (Q): -1.476 ----- -0.213 -0.393 -0.571 0.517 RESID 100 (I): -0.624 ----- -0.732 -1.412 -1.312 0.481 RESID 101 (L): 1.145 ----- 0.405 -1.325 -1.293 0.215 RESID 102 (N): -0.607 ----- -0.110 -1.060 -0.394 -0.086 RESID 103 (L): 2.118 ----- 0.044 -0.667 -1.299 -0.682 RESID 104 (E): 0.118 ----- 0.064 -1.254 -1.428 0.563 RESID 105 (E): 0.102 ----- -0.425 -0.700 -1.110 0.367 RESID 106 (S): 0.156 ----- -1.098 -1.503 -0.476 -0.392 RESID 107 (K): 0.501 ----- -0.960 -0.094 -0.640 -0.391 RESID 108 (A): 0.941 ----- -0.079 -0.904 -0.426 0.299 RESID 109 (T): -0.441 ----- -0.229 -1.372 0.284 0.458 RESID 110 (I): 0.231 ----- -1.272 -0.511 -0.418 0.424 RESID 111 (H): 0.435 ----- -1.468 -0.824 -1.031 0.121 RESID 112 (E): -0.897 ----- -1.516 -1.632 -1.079 -0.056 RESID 113 (N): -0.310 ----- -1.296 -1.111 0.131 0.239 RESID 114 (I): 0.435 ----- -1.143 -1.127 -0.046 0.447 RESID 115 (G): 2.283 ----- -0.039 -0.233 ----- 0.266 RESID 116 (A): 1.034 0.117 1.196 0.306 -1.006 0.704 RESID 117 (A): 2.603 ----- 0.334 -0.359 0.749 -0.013 RESID 118 (G): -0.576 ----- 0.179 0.472 ----- -0.494 RESID 119 (F): -0.083 -0.114 1.093 -0.400 -1.381 0.101 RESID 120 (K): -2.382 ----- 0.124 -0.756 -0.169 -0.494 RESID 121 (M): -0.640 -0.255 -0.388 0.104 -1.212 -0.141 RESID 122 (S): -2.208 ----- -0.085 1.028 -1.033 -0.396 DATA CS_STAT_INFO N RMS: 1.686 ppm Count: 104 Average Difference: -0.196 +/- 1.682 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 10 Average Difference: -0.033 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 113 Average Difference: 0.249 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 114 Average Difference: 0.677 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 110 Average Difference: 0.692 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 104 Average Difference: -0.104 +/- 0.462 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.737 -3.710 RESID 2 (S): CA 56.474 56.474 57.424 -0.950 RESID 2 (S): CB 63.484 63.484 63.535 -0.051 RESID 3 (T): N 119.004 119.004 120.066 -1.062 RESID 3 (T): C 175.867 175.867 175.870 -0.003 RESID 3 (T): CA 65.068 65.068 64.661 0.407 RESID 3 (T): CB 68.441 68.441 68.595 -0.154 RESID 3 (T): H 8.964 8.964 8.242 0.722 RESID 4 (L): N 121.518 121.518 122.001 -0.483 RESID 4 (L): C 178.886 178.886 178.162 0.724 RESID 4 (L): CA 57.246 57.246 57.596 -0.350 RESID 4 (L): CB 40.645 40.645 41.565 -0.920 RESID 4 (L): H 8.487 8.487 7.566 0.921 RESID 5 (S): N 117.162 117.162 113.015 4.147 RESID 5 (S): C 176.676 176.676 176.727 -0.051 RESID 5 (S): CA 60.827 60.827 61.418 -0.591 RESID 5 (S): CB 61.776 61.776 62.940 -1.164 RESID 5 (S): H 8.289 8.289 7.869 0.420 RESID 6 (N): N 122.387 122.387 120.426 1.961 RESID 6 (N): HA 4.230 4.230 4.612 -0.382 RESID 6 (N): C 177.833 177.833 177.841 -0.008 RESID 6 (N): CA 55.400 55.400 56.085 -0.685 RESID 6 (N): CB 37.348 37.348 38.267 -0.919 RESID 6 (N): H 8.160 8.160 7.669 0.491 RESID 7 (F): N 121.724 121.724 119.004 2.720 RESID 7 (F): C 177.171 177.171 178.105 -0.934 RESID 7 (F): CA 60.731 60.731 60.057 0.674 RESID 7 (F): CB 38.693 38.693 38.403 0.290 RESID 7 (F): H 8.254 8.254 8.550 -0.296 RESID 8 (T): N 113.736 113.736 113.650 0.086 RESID 8 (T): HA 4.278 4.278 4.103 0.175 RESID 8 (T): C 176.016 176.016 176.832 -0.816 RESID 8 (T): CA 66.400 66.400 66.270 0.130 RESID 8 (T): CB 67.084 67.084 68.294 -1.210 RESID 8 (T): H 8.399 8.399 7.715 0.684 RESID 9 (Q): N 121.349 121.349 120.320 1.029 RESID 9 (Q): C 178.464 178.464 178.145 0.319 RESID 9 (Q): CA 58.448 58.448 59.368 -0.920 RESID 9 (Q): CB 27.564 27.564 28.148 -0.584 RESID 9 (Q): H 7.942 7.942 7.647 0.295 RESID 10 (T): N 117.451 117.451 115.341 2.110 RESID 10 (T): HA 4.278 4.278 4.043 0.235 RESID 10 (T): C 176.380 176.380 176.449 -0.069 RESID 10 (T): CA 66.353 66.353 65.474 0.879 RESID 10 (T): CB 67.910 67.910 68.094 -0.184 RESID 10 (T): H 7.767 7.767 7.761 0.006 RESID 11 (L): N 121.448 121.448 121.967 -0.519 RESID 11 (L): C 178.255 178.255 178.876 -0.621 RESID 11 (L): CA 57.614 57.614 58.499 -0.885 RESID 11 (L): CB 40.574 40.574 41.090 -0.515 RESID 11 (L): H 7.958 7.958 7.433 0.525 RESID 12 (E): N 117.911 117.911 119.180 -1.269 RESID 12 (E): C 177.809 177.809 178.870 -1.061 RESID 12 (E): CA 59.675 59.675 59.593 0.082 RESID 12 (E): CB 27.358 27.358 29.190 -1.832 RESID 12 (E): H 8.206 8.206 7.746 0.460 RESID 13 (D): C 178.880 178.880 178.768 0.112 RESID 13 (D): CA 58.468 58.468 57.577 0.891 RESID 13 (D): CB 40.613 40.613 40.604 0.009 RESID 14 (V): N 118.703 118.703 119.888 -1.185 RESID 14 (V): C 177.885 177.885 178.272 -0.387 RESID 14 (V): CA 66.212 66.212 66.035 0.177 RESID 14 (V): CB 30.614 30.614 31.436 -0.823 RESID 14 (V): H 8.943 8.943 7.611 1.332 RESID 15 (F): N 118.897 118.897 119.027 -0.130 RESID 15 (F): C 177.542 177.542 178.292 -0.750 RESID 15 (F): CA 61.165 61.165 61.783 -0.618 RESID 15 (F): CB 37.723 37.723 38.523 -0.800 RESID 15 (F): H 8.379 8.379 8.295 0.084 RESID 16 (R): N 119.285 119.285 120.069 -0.784 RESID 16 (R): C 177.852 177.852 178.453 -0.601 RESID 16 (R): CA 59.972 59.972 59.897 0.075 RESID 16 (R): CB 29.491 29.491 30.227 -0.736 RESID 16 (R): H 8.455 8.455 8.979 -0.524 RESID 17 (R): N 117.721 117.721 119.809 -2.088 RESID 17 (R): C 179.606 179.606 178.688 0.918 RESID 17 (R): CA 58.965 58.965 59.419 -0.453 RESID 17 (R): CB 29.220 29.220 30.131 -0.911 RESID 17 (R): H 7.816 7.816 8.231 -0.415 RESID 18 (I): N 121.097 121.097 119.774 1.323 RESID 18 (I): C 177.115 177.115 178.385 -1.270 RESID 18 (I): CA 64.570 64.570 65.223 -0.653 RESID 18 (I): CB 37.150 37.150 37.722 -0.572 RESID 18 (I): H 8.180 8.180 8.138 0.042 RESID 19 (F): N 120.545 120.545 120.830 -0.285 RESID 19 (F): C 177.154 177.154 177.469 -0.315 RESID 19 (F): CA 61.665 61.665 63.002 -1.337 RESID 19 (F): CB 38.609 38.609 39.230 -0.621 RESID 19 (F): H 8.407 8.407 7.916 0.491 RESID 20 (I): N 118.206 118.206 116.916 1.290 RESID 20 (I): C 177.915 177.915 178.069 -0.154 RESID 20 (I): CA 63.965 63.965 65.216 -1.252 RESID 20 (I): CB 36.828 36.828 37.450 -0.622 RESID 20 (I): H 8.350 8.350 8.253 0.097 RESID 21 (T): N 116.423 116.423 116.889 -0.466 RESID 21 (T): C 176.419 176.419 176.350 0.069 RESID 21 (T): CA 66.069 66.069 66.598 -0.529 RESID 21 (T): CB 68.168 68.168 68.931 -0.763 RESID 21 (T): H 7.692 7.692 8.049 -0.357 RESID 22 (Y): N 121.108 121.108 123.478 -2.370 RESID 22 (Y): C 177.398 177.398 177.926 -0.528 RESID 22 (Y): CA 60.953 60.953 61.577 -0.624 RESID 22 (Y): CB 37.643 37.643 38.421 -0.778 RESID 22 (Y): H 8.028 8.028 8.408 -0.380 RESID 23 (M): N 118.337 118.337 117.670 0.667 RESID 23 (M): C 178.156 178.156 177.843 0.313 RESID 23 (M): CA 57.078 57.078 58.086 -1.008 RESID 23 (M): CB 30.583 30.583 32.256 -1.673 RESID 23 (M): H 8.135 8.135 8.922 -0.787 RESID 24 (D): N 118.883 118.883 119.130 -0.247 RESID 24 (D): C 177.682 177.682 177.823 -0.141 RESID 24 (D): CA 56.222 56.222 56.900 -0.678 RESID 24 (D): CB 39.820 39.820 40.838 -1.018 RESID 24 (D): H 8.208 8.208 7.942 0.266 RESID 25 (N): N 116.989 116.989 118.586 -1.597 RESID 25 (N): C 176.452 176.452 177.409 -0.957 RESID 25 (N): CA 54.859 54.859 56.009 -1.150 RESID 25 (N): CB 38.679 38.679 37.526 1.153 RESID 25 (N): H 7.746 7.746 7.936 -0.190 RESID 26 (W): N 120.811 120.811 121.580 -0.769 RESID 26 (W): C 177.694 177.694 177.729 -0.035 RESID 26 (W): CA 58.922 58.922 60.689 -1.767 RESID 26 (W): CB 28.772 28.772 29.458 -0.686 RESID 26 (W): H 7.951 7.951 7.398 0.553 RESID 27 (R): N 119.926 119.926 118.689 1.237 RESID 27 (R): C 177.355 177.355 179.174 -1.819 RESID 27 (R): CA 57.844 57.844 58.698 -0.854 RESID 27 (R): CB 29.249 29.249 29.949 -0.700 RESID 27 (R): H 7.971 7.971 7.708 0.263 RESID 28 (Q): N 118.022 118.022 118.184 -0.162 RESID 28 (Q): C 176.547 176.547 177.669 -1.122 RESID 28 (Q): CA 56.751 56.751 58.871 -2.120 RESID 28 (Q): CB 28.167 28.167 28.290 -0.123 RESID 28 (Q): H 7.868 7.868 7.872 -0.004 RESID 29 (N): N 118.257 118.257 117.825 0.432 RESID 29 (N): C 175.576 175.576 176.791 -1.215 RESID 29 (N): CA 53.311 53.311 55.852 -2.541 RESID 29 (N): CB 38.530 38.530 38.067 0.463 RESID 29 (N): H 7.915 7.915 7.642 0.273 RESID 30 (T): N 113.464 113.464 116.152 -2.688 RESID 30 (T): HA 4.348 4.348 3.978 0.370 RESID 30 (T): C 175.453 175.453 176.670 -1.217 RESID 30 (T): CA 62.528 62.528 66.397 -3.869 RESID 30 (T): CB 69.103 69.103 68.754 0.349 RESID 30 (T): H 7.840 7.840 7.741 0.099 RESID 31 (T): N 116.868 116.868 119.506 -2.638 RESID 31 (T): C 175.450 175.450 175.566 -0.116 RESID 31 (T): CA 63.705 63.705 66.600 -2.894 RESID 31 (T): CB 69.132 69.132 68.706 0.426 RESID 31 (T): H 7.955 7.955 7.645 0.310 RESID 32 (A): N 124.803 124.803 122.922 1.881 RESID 32 (A): C 179.686 179.686 178.681 1.005 RESID 32 (A): CA 53.748 53.748 54.826 -1.078 RESID 32 (A): CB 17.669 17.669 17.984 -0.315 RESID 32 (A): H 8.226 8.226 7.515 0.711 RESID 33 (E): N 118.847 118.847 118.544 0.303 RESID 33 (E): C 177.525 177.525 178.792 -1.267 RESID 33 (E): CA 58.026 58.026 60.001 -1.975 RESID 33 (E): CB 27.793 27.793 29.210 -1.417 RESID 33 (E): H 8.153 8.153 7.828 0.325 RESID 34 (Q): N 119.840 119.840 118.219 1.621 RESID 34 (Q): C 177.628 177.628 178.586 -0.958 RESID 34 (Q): CA 57.976 57.976 58.457 -0.481 RESID 34 (Q): CB 27.786 27.786 28.724 -0.938 RESID 34 (Q): H 8.109 8.109 7.570 0.539 RESID 35 (E): N 119.894 119.894 119.792 0.102 RESID 35 (E): C 178.149 178.149 178.763 -0.614 RESID 35 (E): CA 58.160 58.160 58.713 -0.553 RESID 35 (E): CB 28.337 28.337 29.778 -1.441 RESID 35 (E): H 8.170 8.170 7.424 0.746 RESID 36 (A): N 123.045 123.045 122.632 0.413 RESID 36 (A): C 179.303 179.303 179.747 -0.444 RESID 36 (A): CA 53.615 53.615 55.071 -1.456 RESID 36 (A): CB 17.788 17.788 18.227 -0.439 RESID 36 (A): H 7.884 7.884 8.278 -0.394 RESID 37 (L): N 119.469 119.469 117.765 1.704 RESID 37 (L): C 178.226 178.226 179.832 -1.606 RESID 37 (L): CA 56.671 56.671 58.515 -1.844 RESID 37 (L): CB 40.965 40.965 41.696 -0.731 RESID 37 (L): H 7.907 7.907 7.601 0.306 RESID 38 (Q): N 118.655 118.655 117.372 1.283 RESID 38 (Q): C 176.775 176.775 178.398 -1.623 RESID 38 (Q): CA 57.420 57.420 57.861 -0.441 RESID 38 (Q): CB 28.042 28.042 28.195 -0.153 RESID 38 (Q): H 8.097 8.097 7.673 0.424 RESID 39 (A): N 121.284 121.284 122.548 -1.264 RESID 39 (A): C 178.516 178.516 178.121 0.395 RESID 39 (A): CA 53.221 53.221 54.776 -1.555 RESID 39 (A): CB 18.032 18.032 18.294 -0.262 RESID 39 (A): H 7.724 7.724 7.880 -0.156 RESID 40 (K): N 118.343 118.343 117.045 1.298 RESID 40 (K): C 176.835 176.835 177.169 -0.334 RESID 40 (K): CA 56.436 56.436 58.174 -1.738 RESID 40 (K): CB 32.005 32.005 32.967 -0.962 RESID 40 (K): H 7.702 7.702 7.723 -0.021 RESID 41 (V): N 118.825 118.825 117.311 1.514 RESID 41 (V): C 175.383 175.383 174.274 1.109 RESID 41 (V): CA 62.305 62.305 60.847 1.458 RESID 41 (V): CB 31.695 31.695 34.229 -2.534 RESID 41 (V): H 7.723 7.723 7.448 0.275 RESID 42 (D): N 122.980 122.980 119.257 3.723 RESID 42 (D): HA 4.323 4.323 4.450 -0.127 RESID 42 (D): C 176.128 176.128 177.056 -0.928 RESID 42 (D): CA 53.641 53.641 55.510 -1.869 RESID 42 (D): CB 40.281 40.281 38.892 1.389 RESID 42 (D): H 8.229 8.229 8.739 -0.510 RESID 43 (A): N 123.146 123.146 121.001 2.145 RESID 43 (A): C 178.308 178.308 178.586 -0.278 RESID 43 (A): CA 53.366 53.366 54.586 -1.220 RESID 43 (A): CB 18.215 18.215 18.646 -0.431 RESID 43 (A): H 8.095 8.095 8.382 -0.287 RESID 44 (E): N 117.625 117.625 117.451 0.174 RESID 44 (E): C 176.974 176.974 175.555 1.419 RESID 44 (E): CA 57.011 57.011 56.281 0.730 RESID 44 (E): CB 28.434 28.434 28.665 -0.231 RESID 44 (E): H 8.173 8.173 8.322 -0.149 RESID 45 (N): N 117.214 117.214 116.304 0.910 RESID 45 (N): C 176.652 176.652 175.926 0.726 RESID 45 (N): CA 53.544 53.544 53.482 0.062 RESID 45 (N): CB 38.334 38.334 36.595 1.739 RESID 45 (N): H 8.059 8.059 7.911 0.148 RESID 46 (F): N 120.987 120.987 115.054 5.933 RESID 46 (F): C 176.975 176.975 177.426 -0.451 RESID 46 (F): CA 60.113 60.113 60.422 -0.309 RESID 46 (F): CB 38.290 38.290 38.186 0.104 RESID 46 (F): H 8.163 8.163 7.888 0.275 RESID 47 (Y): N 116.519 116.519 119.877 -3.358 RESID 47 (Y): C 176.063 176.063 177.208 -1.145 RESID 47 (Y): CA 60.569 60.569 62.440 -1.871 RESID 47 (Y): CB 36.886 36.886 38.236 -1.350 RESID 47 (Y): H 7.417 7.417 8.022 -0.605 RESID 48 (Y): N 116.519 116.519 117.546 -1.027 RESID 48 (Y): C 177.063 177.063 178.429 -1.366 RESID 48 (Y): CA 60.569 60.569 62.267 -1.698 RESID 48 (Y): CB 36.886 36.886 38.215 -1.329 RESID 48 (Y): H 7.417 7.417 7.978 -0.561 RESID 49 (V): N 118.292 118.292 119.027 -0.735 RESID 49 (V): C 177.154 177.154 177.765 -0.611 RESID 49 (V): CA 66.194 66.194 66.334 -0.140 RESID 49 (V): CB 30.389 30.389 31.562 -1.173 RESID 49 (V): H 7.439 7.439 7.358 0.081 RESID 50 (I): N 117.581 117.581 121.369 -3.788 RESID 50 (I): C 177.307 177.307 178.274 -0.967 RESID 50 (I): CA 63.876 63.876 66.027 -2.151 RESID 50 (I): CB 35.725 35.725 37.703 -1.978 RESID 50 (I): H 7.491 7.491 8.735 -1.244 RESID 51 (L): N 120.363 120.363 120.086 0.277 RESID 51 (L): C 178.335 178.335 178.672 -0.337 RESID 51 (L): CA 58.042 58.042 57.755 0.287 RESID 51 (L): CB 40.550 40.550 41.958 -1.408 RESID 51 (L): H 7.699 7.699 7.726 -0.027 RESID 53 (L): C 178.638 178.638 178.458 0.180 RESID 53 (L): CA 57.795 57.795 57.741 0.054 RESID 53 (L): CB 40.796 40.796 42.315 -1.519 RESID 54 (M): N 117.957 117.957 117.560 0.397 RESID 54 (M): C 178.471 178.471 177.807 0.664 RESID 54 (M): CA 58.432 58.432 58.334 0.098 RESID 54 (M): CB 31.395 31.395 31.873 -0.478 RESID 54 (M): H 8.396 8.396 7.901 0.495 RESID 56 (M): C 177.895 177.895 178.683 -0.788 RESID 56 (M): CA 58.793 58.793 59.590 -0.797 RESID 57 (I): N 119.111 119.111 117.461 1.650 RESID 57 (I): C 179.504 179.504 178.377 1.127 RESID 57 (I): CA 64.890 64.890 65.074 -0.184 RESID 57 (I): CB 36.497 36.497 36.504 -0.007 RESID 57 (I): H 8.556 8.556 7.851 0.705 RESID 58 (G): N 111.097 111.097 108.438 2.659 RESID 58 (G): C 174.211 174.211 176.578 -2.367 RESID 58 (G): CA 47.038 47.038 47.260 -0.222 RESID 58 (G): H 8.745 8.745 7.605 1.140 RESID 59 (M): N 120.903 120.903 121.488 -0.585 RESID 59 (M): C 178.075 178.075 178.192 -0.117 RESID 59 (M): CA 58.763 58.763 56.738 2.025 RESID 59 (M): CB 32.415 32.415 32.014 0.401 RESID 59 (M): H 8.612 8.612 8.597 0.015 RESID 60 (F): N 117.888 117.888 120.898 -3.010 RESID 60 (F): C 177.292 177.292 177.275 0.017 RESID 60 (F): CA 60.486 60.486 61.285 -0.799 RESID 60 (F): CB 38.213 38.213 39.035 -0.822 RESID 60 (F): H 8.495 8.495 8.752 -0.257 RESID 61 (S): N 115.530 115.530 115.771 -0.241 RESID 61 (S): C 175.141 175.141 176.353 -1.212 RESID 61 (S): CA 63.198 63.198 61.954 1.244 RESID 61 (S): CB 62.050 62.050 62.894 -0.844 RESID 61 (S): H 8.338 8.338 8.754 -0.416 RESID 62 (F): N 121.237 121.237 122.505 -1.268 RESID 62 (F): C 176.761 176.761 176.850 -0.089 RESID 62 (F): CA 60.791 60.791 61.555 -0.764 RESID 62 (F): CB 38.124 38.124 39.068 -0.944 RESID 62 (F): H 8.077 8.077 7.463 0.614 RESID 64 (I): N 118.608 118.608 119.662 -1.054 RESID 64 (I): C 177.805 177.805 177.741 0.064 RESID 64 (I): CA 64.465 64.465 65.501 -1.036 RESID 64 (I): CB 35.984 35.984 37.424 -1.440 RESID 64 (I): H 7.956 7.956 7.189 0.767 RESID 65 (V): N 119.395 119.395 119.512 -0.117 RESID 65 (V): C 177.045 177.045 177.525 -0.480 RESID 65 (V): CA 66.773 66.773 67.443 -0.670 RESID 65 (V): CB 30.099 30.099 31.220 -1.121 RESID 65 (V): H 8.137 8.137 7.476 0.661 RESID 67 (I): C 179.153 179.153 178.313 0.840 RESID 67 (I): CA 64.933 64.933 65.180 -0.247 RESID 67 (I): CB 36.977 36.977 37.839 -0.862 RESID 68 (L): N 123.998 123.998 121.588 2.410 RESID 68 (L): HA 4.301 4.301 4.112 0.189 RESID 68 (L): CA 58.529 58.529 58.442 0.087 RESID 68 (L): CB 40.768 40.768 41.597 -0.829 RESID 68 (L): H 8.540 8.540 8.124 0.416 RESID 69 (V): N 120.584 120.584 118.906 1.678 RESID 69 (V): C 177.859 177.859 178.152 -0.293 RESID 69 (V): CA 65.949 65.949 67.777 -1.828 RESID 69 (V): CB 30.847 30.847 31.309 -0.462 RESID 69 (V): H 8.173 8.173 8.488 -0.315 RESID 70 (S): N 114.121 114.121 114.380 -0.259 RESID 70 (S): CA 61.630 61.630 61.986 -0.355 RESID 70 (S): CB 62.527 62.527 62.812 -0.285 RESID 70 (S): H 7.898 7.898 7.636 0.262 RESID 71 (T): HA 4.300 4.300 4.046 0.254 RESID 71 (T): C 176.381 176.381 177.024 -0.643 RESID 71 (T): CA 65.981 65.981 65.977 0.004 RESID 71 (T): CB 68.416 68.416 68.682 -0.266 RESID 72 (V): N 121.958 121.958 122.703 -0.745 RESID 72 (V): C 177.791 177.791 178.348 -0.557 RESID 72 (V): CA 65.532 65.532 66.147 -0.615 RESID 72 (V): CB 30.882 30.882 31.715 -0.833 RESID 72 (V): H 8.092 8.092 8.573 -0.481 RESID 73 (K): C 178.310 178.310 179.085 -0.775 RESID 73 (K): CA 58.279 58.279 59.289 -1.010 RESID 73 (K): CB 31.350 31.350 32.220 -0.870 RESID 74 (S): N 114.589 114.589 115.168 -0.579 RESID 74 (S): C 175.895 175.895 175.759 0.136 RESID 74 (S): CA 59.979 59.979 60.404 -0.425 RESID 74 (S): CB 62.823 62.823 62.685 0.138 RESID 74 (S): H 7.816 7.816 8.289 -0.473 RESID 75 (K): N 121.984 121.984 122.970 -0.986 RESID 75 (K): C 177.649 177.649 178.458 -0.809 RESID 75 (K): CA 56.892 56.892 58.742 -1.851 RESID 75 (K): CB 31.263 31.263 32.105 -0.841 RESID 75 (K): H 7.964 7.964 7.478 0.486 RESID 76 (R): N 119.656 119.656 117.847 1.809 RESID 76 (R): C 177.010 177.010 177.238 -0.228 RESID 76 (R): CA 56.671 56.671 58.358 -1.688 RESID 76 (R): CB 29.471 29.471 29.992 -0.521 RESID 76 (R): H 7.909 7.909 7.532 0.377 RESID 77 (R): N 120.815 120.815 116.963 3.852 RESID 77 (R): C 176.633 176.633 176.687 -0.054 RESID 77 (R): CA 56.355 56.355 56.592 -0.236 RESID 77 (R): CB 29.718 29.718 30.595 -0.877 RESID 77 (R): H 7.860 7.860 7.606 0.254 RESID 78 (E): N 120.635 120.635 118.845 1.790 RESID 78 (E): C 176.320 176.320 177.098 -0.778 RESID 78 (E): CA 56.368 56.368 56.505 -0.137 RESID 78 (E): CB 29.083 29.083 30.472 -1.389 RESID 78 (E): H 8.119 8.119 8.228 -0.109 RESID 79 (H): N 117.659 117.659 117.804 -0.145 RESID 79 (H): C 174.583 174.583 175.779 -1.196 RESID 79 (H): CA 54.918 54.918 57.894 -2.975 RESID 79 (H): CB 28.249 28.249 30.191 -1.942 RESID 79 (H): H 8.042 8.042 8.480 -0.438 RESID 80 (S): N 116.920 116.920 113.266 3.654 RESID 80 (S): C 174.323 174.323 174.201 0.122 RESID 80 (S): CA 58.377 58.377 58.434 -0.057 RESID 80 (S): CB 63.113 63.113 64.133 -1.020 RESID 80 (S): H 8.151 8.151 8.522 -0.371 RESID 81 (N): N 120.963 120.963 121.487 -0.524 RESID 81 (N): C 174.436 174.436 174.094 0.342 RESID 81 (N): CA 52.945 52.945 54.344 -1.399 RESID 81 (N): CB 38.324 38.324 38.978 -0.654 RESID 81 (N): H 8.411 8.411 8.406 0.005 RESID 83 (P): C 176.072 176.072 175.325 0.747 RESID 83 (P): CA 62.420 62.420 62.625 -0.205 RESID 83 (P): CB 33.212 33.212 32.045 1.167 RESID 84 (Y): N 124.146 124.146 119.593 4.553 RESID 84 (Y): C 176.670 176.670 176.971 -0.301 RESID 84 (Y): CA 55.352 55.352 57.420 -2.068 RESID 84 (Y): CB 40.958 40.958 38.944 2.014 RESID 84 (Y): H 8.487 8.487 7.705 0.782 RESID 86 (Q): C 177.884 177.884 177.807 0.077 RESID 86 (Q): CA 59.593 59.593 58.173 1.419 RESID 86 (Q): CB 27.335 27.335 28.841 -1.506 RESID 87 (Y): N 119.339 119.339 120.117 -0.778 RESID 87 (Y): C 178.922 178.922 177.557 1.365 RESID 87 (Y): CA 57.225 57.225 60.433 -3.208 RESID 87 (Y): CB 40.155 40.155 38.428 1.727 RESID 87 (Y): H 7.981 7.981 8.249 -0.268 RESID 88 (I): C 175.951 175.951 177.459 -1.508 RESID 89 (V): N 119.921 119.921 115.365 4.556 RESID 89 (V): C 177.806 177.806 177.614 0.192 RESID 89 (V): CA 63.289 63.289 65.232 -1.943 RESID 89 (V): CB 31.247 31.247 30.966 0.281 RESID 89 (V): H 7.397 7.397 7.298 0.099 RESID 90 (E): N 119.266 119.266 119.569 -0.303 RESID 90 (E): C 178.316 178.316 178.032 0.284 RESID 90 (E): CA 58.285 58.285 58.661 -0.376 RESID 90 (E): CB 31.270 31.270 29.079 2.191 RESID 90 (E): H 8.111 8.111 7.519 0.592 RESID 91 (D): C 177.542 177.542 177.755 -0.213 RESID 91 (D): CA 56.637 56.637 56.545 0.092 RESID 91 (D): CB 38.852 38.852 39.743 -0.891 RESID 92 (W): N 120.874 120.874 122.027 -1.153 RESID 92 (W): C 177.384 177.384 177.781 -0.397 RESID 92 (W): CA 59.510 59.510 59.964 -0.454 RESID 92 (W): CB 27.817 27.817 29.701 -1.884 RESID 92 (W): H 7.852 7.852 7.463 0.389 RESID 93 (Q): N 119.478 119.478 116.138 3.340 RESID 93 (Q): C 177.653 177.653 178.291 -0.638 RESID 93 (Q): CA 58.991 58.991 59.166 -0.175 RESID 93 (Q): CB 27.205 27.205 28.293 -1.088 RESID 93 (Q): H 8.010 8.010 7.860 0.150 RESID 94 (E): N 117.531 117.531 119.773 -2.242 RESID 94 (E): C 178.798 178.798 178.562 0.236 RESID 94 (E): CA 57.794 57.794 59.134 -1.340 RESID 94 (E): CB 28.816 28.816 29.518 -0.702 RESID 94 (E): H 7.589 7.589 7.750 -0.161 RESID 95 (K): N 119.905 119.905 118.264 1.641 RESID 95 (K): C 178.416 178.416 178.692 -0.276 RESID 95 (K): CA 58.576 58.576 58.385 0.191 RESID 95 (K): CB 32.120 32.120 32.182 -0.062 RESID 95 (K): H 7.832 7.832 7.298 0.534 RESID 96 (Y): N 117.063 117.063 119.886 -2.823 RESID 96 (Y): C 176.535 176.535 177.100 -0.565 RESID 96 (Y): CA 58.804 58.804 60.517 -1.713 RESID 96 (Y): CB 37.106 37.106 38.781 -1.675 RESID 96 (Y): H 7.916 7.916 8.199 -0.283 RESID 97 (K): N 120.781 120.781 120.486 0.295 RESID 97 (K): C 178.281 178.281 178.411 -0.130 RESID 97 (K): CA 59.605 59.605 59.804 -0.199 RESID 97 (K): CB 31.265 31.265 32.089 -0.824 RESID 97 (K): H 7.610 7.610 7.774 -0.164 RESID 98 (S): N 113.319 113.319 114.626 -1.307 RESID 98 (S): C 176.355 176.355 176.317 0.038 RESID 98 (S): CA 60.840 60.840 61.804 -0.964 RESID 98 (S): CB 61.944 61.944 62.501 -0.557 RESID 98 (S): H 8.180 8.180 7.793 0.387 RESID 99 (Q): N 121.218 121.218 120.596 0.622 RESID 99 (Q): C 178.134 178.134 178.263 -0.129 RESID 99 (Q): CA 58.234 58.234 58.802 -0.568 RESID 99 (Q): CB 27.521 27.521 28.362 -0.841 RESID 99 (Q): H 7.822 7.822 7.489 0.333 RESID 100 (I): N 119.936 119.936 115.541 4.395 RESID 100 (I): C 177.443 177.443 178.094 -0.651 RESID 100 (I): CA 63.808 63.808 63.633 0.175 RESID 100 (I): CB 36.622 36.622 37.693 -1.071 RESID 100 (I): H 7.992 7.992 7.278 0.714 RESID 101 (L): N 120.350 120.350 122.227 -1.877 RESID 101 (L): C 178.913 178.913 178.512 0.401 RESID 101 (L): CA 56.911 56.911 58.166 -1.255 RESID 101 (L): CB 40.296 40.296 41.590 -1.294 RESID 101 (L): H 7.861 7.861 8.781 -0.920 RESID 102 (N): N 117.859 117.859 117.918 -0.059 RESID 102 (N): C 177.647 177.647 177.606 0.041 RESID 102 (N): CA 54.937 54.937 56.329 -1.392 RESID 102 (N): CB 37.917 37.917 38.167 -0.251 RESID 102 (N): H 7.767 7.767 8.034 -0.267 RESID 103 (L): N 122.625 122.625 119.880 2.745 RESID 103 (L): C 178.656 178.656 178.967 -0.311 RESID 103 (L): CA 57.339 57.339 58.032 -0.693 RESID 103 (L): CB 40.726 40.726 42.125 -1.399 RESID 103 (L): H 8.021 8.021 7.627 0.394 RESID 104 (E): N 118.900 118.900 118.037 0.863 RESID 104 (E): C 178.825 178.825 179.024 -0.199 RESID 104 (E): CA 58.665 58.665 59.415 -0.750 RESID 104 (E): CB 27.791 27.791 29.239 -1.448 RESID 104 (E): H 8.267 8.267 7.612 0.655 RESID 105 (E): N 119.025 119.025 119.961 -0.936 RESID 105 (E): C 178.532 178.532 178.969 -0.437 RESID 105 (E): CA 57.823 57.823 59.377 -1.554 RESID 105 (E): CB 28.159 28.159 29.598 -1.439 RESID 105 (E): H 8.079 8.079 8.784 -0.706 RESID 106 (S): N 116.209 116.209 114.102 2.107 RESID 106 (S): C 175.406 175.406 176.608 -1.202 RESID 106 (S): CA 60.134 60.134 62.122 -1.988 RESID 106 (S): CB 62.748 62.748 62.654 0.094 RESID 106 (S): H 7.942 7.942 7.655 0.287 RESID 107 (K): N 121.873 121.873 122.075 -0.202 RESID 107 (K): C 177.217 177.217 178.549 -1.332 RESID 107 (K): CA 59.017 59.017 58.766 0.251 RESID 107 (K): CB 31.428 31.428 32.386 -0.958 RESID 107 (K): H 7.917 7.917 7.350 0.567 RESID 108 (A): N 121.920 121.920 121.644 0.276 RESID 108 (A): C 179.577 179.577 179.361 0.216 RESID 108 (A): CA 54.338 54.338 55.044 -0.706 RESID 108 (A): CB 17.570 17.570 18.273 -0.702 RESID 108 (A): H 7.956 7.956 7.822 0.134 RESID 109 (T): N 114.512 114.512 115.283 -0.771 RESID 109 (T): C 176.373 176.373 176.370 0.003 RESID 109 (T): CA 64.381 64.381 66.974 -2.593 RESID 109 (T): CB 68.652 68.652 68.788 -0.136 RESID 109 (T): H 7.844 7.844 7.907 -0.063 RESID 110 (I): N 122.486 122.486 117.700 4.786 RESID 110 (I): C 177.059 177.059 177.501 -0.442 RESID 110 (I): CA 64.071 64.071 63.822 0.249 RESID 110 (I): CB 36.915 36.915 37.682 -0.767 RESID 110 (I): H 8.000 8.000 7.350 0.650 RESID 111 (H): N 118.524 118.524 119.618 -1.094 RESID 111 (H): C 176.567 176.567 177.055 -0.488 RESID 111 (H): CA 58.118 58.118 59.691 -1.573 RESID 111 (H): CB 28.153 28.153 30.310 -2.157 RESID 111 (H): H 8.324 8.324 8.018 0.306 RESID 112 (E): N 118.814 118.814 118.983 -0.169 RESID 112 (E): C 177.683 177.683 178.836 -1.153 RESID 112 (E): CA 57.625 57.625 59.423 -1.798 RESID 112 (E): CB 28.429 28.429 29.404 -0.975 RESID 112 (E): H 8.110 8.110 8.727 -0.617 RESID 113 (N): N 117.915 117.915 116.994 0.921 RESID 113 (N): C 176.404 176.404 177.556 -1.152 RESID 113 (N): CA 54.713 54.713 55.948 -1.235 RESID 113 (N): CB 38.811 38.811 38.887 -0.076 RESID 113 (N): H 7.982 7.982 7.533 0.449 RESID 114 (I): N 119.971 119.971 115.319 4.652 RESID 114 (I): C 177.039 177.039 178.217 -1.178 RESID 114 (I): CA 63.324 63.324 63.000 0.324 RESID 114 (I): CB 37.055 37.055 37.592 -0.537 RESID 114 (I): H 8.041 8.041 7.203 0.838 RESID 115 (G): N 108.864 108.864 108.525 0.339 RESID 115 (G): C 175.204 175.204 174.626 0.578 RESID 115 (G): CA 45.868 45.868 46.183 -0.315 RESID 115 (G): H 7.977 7.977 8.639 -0.662 RESID 116 (A): N 123.570 123.570 123.084 0.486 RESID 116 (A): HA 4.254 4.254 4.274 -0.020 RESID 116 (A): C 178.382 178.382 177.604 0.778 RESID 116 (A): CA 52.974 52.974 52.975 -0.001 RESID 116 (A): CB 18.106 18.106 18.908 -0.802 RESID 116 (A): H 7.818 7.818 7.372 0.446 RESID 117 (A): N 120.751 120.751 121.936 -1.185 RESID 117 (A): C 178.099 178.099 177.037 1.062 RESID 117 (A): CA 52.818 52.818 50.369 2.449 RESID 117 (A): CB 18.130 18.130 17.839 0.291 RESID 117 (A): H 7.766 7.766 7.138 0.628 RESID 118 (G): N 105.627 105.627 108.772 -3.145 RESID 118 (G): C 174.144 174.144 173.253 0.891 RESID 118 (G): CA 45.505 45.505 44.609 0.895 RESID 118 (G): H 7.885 7.885 7.132 0.753 RESID 119 (F): N 119.825 119.825 118.892 0.933 RESID 119 (F): HA 4.542 4.542 4.848 -0.306 RESID 119 (F): C 175.543 175.543 174.996 0.547 RESID 119 (F): CA 57.858 57.858 56.856 1.002 RESID 119 (F): CB 38.866 38.866 38.936 -0.070 RESID 119 (F): H 7.730 7.730 7.137 0.593 RESID 120 (K): N 122.164 122.164 122.276 -0.112 RESID 120 (K): C 175.748 175.748 175.043 0.705 RESID 120 (K): CA 55.644 55.644 55.483 0.161 RESID 120 (K): CB 32.442 32.442 34.643 -2.201 RESID 120 (K): H 7.897 7.897 8.033 -0.136 RESID 121 (M): N 119.305 119.305 120.948 -1.643 RESID 121 (M): HA 4.481 4.481 4.761 -0.280 RESID 121 (M): C 175.641 175.641 176.254 -0.613 RESID 121 (M): CA 54.851 54.851 54.974 -0.123 RESID 121 (M): CB 32.855 32.855 33.828 -0.973 RESID 121 (M): H 7.937 7.937 8.340 -0.403 RESID 122 (S): N 117.184 117.184 117.651 -0.467 RESID 122 (S): C 173.619 173.619 173.163 0.456 RESID 122 (S): CA 57.625 57.625 57.231 0.394 RESID 122 (S): CB 62.847 62.847 63.608 -0.761 RESID 122 (S): H 8.052 8.052 8.386 -0.334 N HA C CA CB H RESID 3 (T): -1.062 ----- -0.003 0.407 -0.154 0.722 RESID 4 (L): -0.483 ----- 0.724 -0.350 -0.920 0.921 RESID 5 (S): 4.147 ----- -0.051 -0.591 -1.164 0.420 RESID 6 (N): 1.961 -0.382 -0.008 -0.685 -0.919 0.491 RESID 7 (F): 2.720 ----- -0.934 0.674 0.290 -0.296 RESID 8 (T): 0.086 0.175 -0.816 0.130 -1.210 0.684 RESID 9 (Q): 1.029 ----- 0.319 -0.920 -0.584 0.295 RESID 10 (T): 2.110 0.235 -0.069 0.879 -0.184 0.006 RESID 11 (L): -0.519 ----- -0.621 -0.885 -0.515 0.525 RESID 12 (E): -1.269 ----- -1.061 0.082 -1.832 0.460 RESID 13 (D): ----- ----- 0.112 0.891 0.009 ----- RESID 14 (V): -1.185 ----- -0.387 0.177 -0.823 1.332 RESID 15 (F): -0.130 ----- -0.750 -0.618 -0.800 0.084 RESID 16 (R): -0.784 ----- -0.601 0.075 -0.736 -0.524 RESID 17 (R): -2.088 ----- 0.918 -0.453 -0.911 -0.415 RESID 18 (I): 1.323 ----- -1.270 -0.653 -0.572 0.042 RESID 19 (F): -0.285 ----- -0.315 -1.337 -0.621 0.491 RESID 20 (I): 1.290 ----- -0.154 -1.252 -0.622 0.097 RESID 21 (T): -0.466 ----- 0.069 -0.529 -0.763 -0.357 RESID 22 (Y): -2.370 ----- -0.528 -0.624 -0.778 -0.380 RESID 23 (M): 0.667 ----- 0.313 -1.008 -1.673 -0.787 RESID 24 (D): -0.247 ----- -0.141 -0.678 -1.018 0.266 RESID 25 (N): -1.597 ----- -0.957 -1.150 1.153 -0.190 RESID 26 (W): -0.769 ----- -0.035 -1.767 -0.686 0.553 RESID 27 (R): 1.237 ----- -1.819 -0.854 -0.700 0.263 RESID 28 (Q): -0.162 ----- -1.122 -2.120 -0.123 -0.004 RESID 29 (N): 0.432 ----- -1.215 -2.541 0.463 0.273 RESID 30 (T): -2.688 0.370 -1.217 -3.869 0.349 0.099 RESID 31 (T): -2.638 ----- -0.116 -2.894 0.426 0.310 RESID 32 (A): 1.881 ----- 1.005 -1.078 -0.315 0.711 RESID 33 (E): 0.303 ----- -1.267 -1.975 -1.417 0.325 RESID 34 (Q): 1.621 ----- -0.958 -0.481 -0.938 0.539 RESID 35 (E): 0.102 ----- -0.614 -0.553 -1.441 0.746 RESID 36 (A): 0.413 ----- -0.444 -1.456 -0.439 -0.394 RESID 37 (L): 1.704 ----- -1.606 -1.844 -0.731 0.306 RESID 38 (Q): 1.283 ----- -1.623 -0.441 -0.153 0.424 RESID 39 (A): -1.264 ----- 0.395 -1.555 -0.262 -0.156 RESID 40 (K): 1.298 ----- -0.334 -1.738 -0.962 -0.021 RESID 41 (V): 1.514 ----- 1.109 1.458 -2.534 0.275 RESID 42 (D): 3.723 -0.127 -0.928 -1.869 1.389 -0.510 RESID 43 (A): 2.145 ----- -0.278 -1.220 -0.431 -0.287 RESID 44 (E): 0.174 ----- 1.419 0.730 -0.231 -0.149 RESID 45 (N): 0.910 ----- 0.726 0.062 1.739 0.148 RESID 46 (F): 5.933 ----- -0.451 -0.309 0.104 0.275 RESID 47 (Y): -3.358 ----- -1.145 -1.871 -1.350 -0.605 RESID 48 (Y): -1.027 ----- -1.366 -1.698 -1.329 -0.561 RESID 49 (V): -0.735 ----- -0.611 -0.140 -1.173 0.081 RESID 50 (I): -3.788 ----- -0.967 -2.151 -1.978 -1.244 RESID 51 (L): 0.277 ----- -0.337 0.287 -1.408 -0.027 RESID 53 (L): ----- ----- 0.180 0.054 -1.519 ----- RESID 54 (M): 0.397 ----- 0.664 0.098 -0.478 0.495 RESID 56 (M): ----- ----- -0.788 -0.797 ----- ----- RESID 57 (I): 1.650 ----- 1.127 -0.184 -0.007 0.705 RESID 58 (G): 2.659 ----- -2.367 -0.222 ----- 1.140 RESID 59 (M): -0.585 ----- -0.117 2.025 0.401 0.015 RESID 60 (F): -3.010 ----- 0.017 -0.799 -0.822 -0.257 RESID 61 (S): -0.241 ----- -1.212 1.244 -0.844 -0.416 RESID 62 (F): -1.268 ----- -0.089 -0.764 -0.944 0.614 RESID 64 (I): -1.054 ----- 0.064 -1.036 -1.440 0.767 RESID 65 (V): -0.117 ----- -0.480 -0.670 -1.121 0.661 RESID 67 (I): ----- ----- 0.840 -0.247 -0.862 ----- RESID 68 (L): 2.410 0.189 ----- 0.087 -0.829 0.416 RESID 69 (V): 1.678 ----- -0.293 -1.828 -0.462 -0.315 RESID 70 (S): -0.259 ----- ----- -0.355 -0.285 0.262 RESID 71 (T): ----- 0.254 -0.643 0.004 -0.266 ----- RESID 72 (V): -0.745 ----- -0.557 -0.615 -0.833 -0.481 RESID 73 (K): ----- ----- -0.775 -1.010 -0.870 ----- RESID 74 (S): -0.579 ----- 0.136 -0.425 0.138 -0.473 RESID 75 (K): -0.986 ----- -0.809 -1.851 -0.841 0.486 RESID 76 (R): 1.809 ----- -0.228 -1.688 -0.521 0.377 RESID 77 (R): 3.852 ----- -0.054 -0.236 -0.877 0.254 RESID 78 (E): 1.790 ----- -0.778 -0.137 -1.389 -0.109 RESID 79 (H): -0.145 ----- -1.196 -2.975 -1.942 -0.438 RESID 80 (S): 3.654 ----- 0.122 -0.057 -1.020 -0.371 RESID 81 (N): -0.524 ----- 0.342 -1.399 -0.654 0.005 RESID 83 (P): ----- ----- 0.747 -0.205 1.167 ----- RESID 84 (Y): 4.553 ----- -0.301 -2.068 2.014 0.782 RESID 86 (Q): ----- ----- 0.077 1.419 -1.506 ----- RESID 87 (Y): -0.778 ----- 1.365 -3.208 1.727 -0.268 RESID 88 (I): ----- ----- -1.508 ----- ----- ----- RESID 89 (V): 4.556 ----- 0.192 -1.943 0.281 0.099 RESID 90 (E): -0.303 ----- 0.284 -0.376 2.191 0.592 RESID 91 (D): ----- ----- -0.213 0.092 -0.891 ----- RESID 92 (W): -1.153 ----- -0.397 -0.454 -1.884 0.389 RESID 93 (Q): 3.340 ----- -0.638 -0.175 -1.088 0.150 RESID 94 (E): -2.242 ----- 0.236 -1.340 -0.702 -0.161 RESID 95 (K): 1.641 ----- -0.276 0.191 -0.062 0.534 RESID 96 (Y): -2.823 ----- -0.565 -1.713 -1.675 -0.283 RESID 97 (K): 0.295 ----- -0.130 -0.199 -0.824 -0.164 RESID 98 (S): -1.307 ----- 0.038 -0.964 -0.557 0.387 RESID 99 (Q): 0.622 ----- -0.129 -0.568 -0.841 0.333 RESID 100 (I): 4.395 ----- -0.651 0.175 -1.071 0.714 RESID 101 (L): -1.877 ----- 0.401 -1.255 -1.294 -0.920 RESID 102 (N): -0.059 ----- 0.041 -1.392 -0.251 -0.267 RESID 103 (L): 2.745 ----- -0.311 -0.693 -1.399 0.394 RESID 104 (E): 0.863 ----- -0.199 -0.750 -1.448 0.655 RESID 105 (E): -0.936 ----- -0.437 -1.554 -1.439 -0.706 RESID 106 (S): 2.107 ----- -1.202 -1.988 0.094 0.287 RESID 107 (K): -0.202 ----- -1.332 0.251 -0.958 0.567 RESID 108 (A): 0.276 ----- 0.216 -0.706 -0.702 0.134 RESID 109 (T): -0.771 ----- 0.003 -2.593 -0.136 -0.063 RESID 110 (I): 4.786 ----- -0.442 0.249 -0.767 0.650 RESID 111 (H): -1.094 ----- -0.488 -1.573 -2.157 0.306 RESID 112 (E): -0.169 ----- -1.153 -1.798 -0.975 -0.617 RESID 113 (N): 0.921 ----- -1.152 -1.235 -0.076 0.449 RESID 114 (I): 4.652 ----- -1.178 0.324 -0.537 0.838 RESID 115 (G): 0.339 ----- 0.578 -0.315 ----- -0.662 RESID 116 (A): 0.486 -0.020 0.778 -0.001 -0.802 0.446 RESID 117 (A): -1.185 ----- 1.062 2.449 0.291 0.628 RESID 118 (G): -3.145 ----- 0.891 0.895 ----- 0.753 RESID 119 (F): 0.933 -0.306 0.547 1.002 -0.070 0.593 RESID 120 (K): -0.112 ----- 0.705 0.161 -2.201 -0.136 RESID 121 (M): -1.643 -0.280 -0.613 -0.123 -0.973 -0.403 RESID 122 (S): -0.467 ----- 0.456 0.394 -0.761 -0.334 DATA CS_STAT_INFO N RMS: 1.986 ppm Count: 104 Average Difference: -0.375 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 10 Average Difference: -0.011 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 113 Average Difference: 0.312 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 114 Average Difference: 0.672 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 110 Average Difference: 0.619 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 104 Average Difference: -0.137 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.205 -3.178 RESID 2 (S): CA 56.474 56.474 57.707 -1.233 RESID 2 (S): CB 63.484 63.484 63.131 0.353 RESID 3 (T): N 119.004 119.004 121.911 -2.907 RESID 3 (T): C 175.867 175.867 175.419 0.448 RESID 3 (T): CA 65.068 65.068 64.200 0.868 RESID 3 (T): CB 68.441 68.441 68.930 -0.489 RESID 3 (T): H 8.964 8.964 8.568 0.396 RESID 4 (L): N 121.518 121.518 120.702 0.816 RESID 4 (L): C 178.886 178.886 178.457 0.429 RESID 4 (L): CA 57.246 57.246 57.969 -0.723 RESID 4 (L): CB 40.645 40.645 41.603 -0.958 RESID 4 (L): H 8.487 8.487 8.158 0.329 RESID 5 (S): N 117.162 117.162 114.597 2.565 RESID 5 (S): C 176.676 176.676 176.793 -0.117 RESID 5 (S): CA 60.827 60.827 61.624 -0.797 RESID 5 (S): CB 61.776 61.776 62.281 -0.504 RESID 5 (S): H 8.289 8.289 8.102 0.187 RESID 6 (N): N 122.387 122.387 120.888 1.499 RESID 6 (N): HA 4.230 4.230 4.605 -0.375 RESID 6 (N): C 177.833 177.833 177.396 0.437 RESID 6 (N): CA 55.400 55.400 55.431 -0.031 RESID 6 (N): CB 37.348 37.348 38.282 -0.934 RESID 6 (N): H 8.160 8.160 7.684 0.476 RESID 7 (F): N 121.724 121.724 122.185 -0.461 RESID 7 (F): C 177.171 177.171 176.755 0.416 RESID 7 (F): CA 60.731 60.731 61.586 -0.855 RESID 7 (F): CB 38.693 38.693 38.790 -0.097 RESID 7 (F): H 8.254 8.254 7.995 0.259 RESID 8 (T): N 113.736 113.736 116.391 -2.655 RESID 8 (T): HA 4.278 4.278 3.327 0.951 RESID 8 (T): C 176.016 176.016 176.357 -0.341 RESID 8 (T): CA 66.400 66.400 67.432 -1.032 RESID 8 (T): CB 67.084 67.084 68.293 -1.208 RESID 8 (T): H 8.399 8.399 8.167 0.232 RESID 9 (Q): N 121.349 121.349 120.214 1.135 RESID 9 (Q): C 178.464 178.464 178.062 0.402 RESID 9 (Q): CA 58.448 58.448 58.959 -0.511 RESID 9 (Q): CB 27.564 27.564 28.561 -0.997 RESID 9 (Q): H 7.942 7.942 7.459 0.483 RESID 10 (T): N 117.451 117.451 117.839 -0.388 RESID 10 (T): HA 4.278 4.278 3.957 0.321 RESID 10 (T): C 176.380 176.380 176.478 -0.098 RESID 10 (T): CA 66.353 66.353 66.555 -0.202 RESID 10 (T): CB 67.910 67.910 68.489 -0.579 RESID 10 (T): H 7.767 7.767 7.872 -0.105 RESID 11 (L): N 121.448 121.448 121.920 -0.472 RESID 11 (L): C 178.255 178.255 177.764 0.491 RESID 11 (L): CA 57.614 57.614 58.473 -0.859 RESID 11 (L): CB 40.574 40.574 41.574 -1.000 RESID 11 (L): H 7.958 7.958 8.363 -0.405 RESID 12 (E): N 117.911 117.911 118.643 -0.732 RESID 12 (E): C 177.809 177.809 178.891 -1.082 RESID 12 (E): CA 59.675 59.675 59.796 -0.121 RESID 12 (E): CB 27.358 27.358 29.040 -1.682 RESID 12 (E): H 8.206 8.206 7.786 0.420 RESID 13 (D): C 178.880 178.880 178.798 0.082 RESID 13 (D): CA 58.468 58.468 57.117 1.351 RESID 13 (D): CB 40.613 40.613 40.948 -0.335 RESID 14 (V): N 118.703 118.703 120.591 -1.888 RESID 14 (V): C 177.885 177.885 177.712 0.173 RESID 14 (V): CA 66.212 66.212 66.178 0.034 RESID 14 (V): CB 30.614 30.614 32.020 -1.406 RESID 14 (V): H 8.943 8.943 7.794 1.149 RESID 15 (F): N 118.897 118.897 120.322 -1.425 RESID 15 (F): C 177.542 177.542 177.261 0.281 RESID 15 (F): CA 61.165 61.165 61.790 -0.625 RESID 15 (F): CB 37.723 37.723 39.252 -1.530 RESID 15 (F): H 8.379 8.379 9.190 -0.811 RESID 16 (R): N 119.285 119.285 118.581 0.704 RESID 16 (R): C 177.852 177.852 178.728 -0.876 RESID 16 (R): CA 59.972 59.972 59.512 0.460 RESID 16 (R): CB 29.491 29.491 29.780 -0.289 RESID 16 (R): H 8.455 8.455 8.138 0.317 RESID 17 (R): N 117.721 117.721 119.921 -2.200 RESID 17 (R): C 179.606 179.606 178.676 0.930 RESID 17 (R): CA 58.965 58.965 59.174 -0.209 RESID 17 (R): CB 29.220 29.220 30.139 -0.919 RESID 17 (R): H 7.816 7.816 7.527 0.289 RESID 18 (I): N 121.097 121.097 121.305 -0.208 RESID 18 (I): C 177.115 177.115 177.651 -0.536 RESID 18 (I): CA 64.570 64.570 65.038 -0.468 RESID 18 (I): CB 37.150 37.150 37.796 -0.646 RESID 18 (I): H 8.180 8.180 8.516 -0.336 RESID 19 (F): N 120.545 120.545 120.836 -0.291 RESID 19 (F): C 177.154 177.154 177.079 0.075 RESID 19 (F): CA 61.665 61.665 62.628 -0.963 RESID 19 (F): CB 38.609 38.609 39.515 -0.906 RESID 19 (F): H 8.407 8.407 7.781 0.626 RESID 20 (I): N 118.206 118.206 119.194 -0.988 RESID 20 (I): C 177.915 177.915 178.056 -0.141 RESID 20 (I): CA 63.965 63.965 65.117 -1.152 RESID 20 (I): CB 36.828 36.828 37.779 -0.951 RESID 20 (I): H 8.350 8.350 7.772 0.578 RESID 21 (T): N 116.423 116.423 116.243 0.180 RESID 21 (T): C 176.419 176.419 176.033 0.386 RESID 21 (T): CA 66.069 66.069 65.866 0.203 RESID 21 (T): CB 68.168 68.168 68.434 -0.266 RESID 21 (T): H 7.692 7.692 8.757 -1.065 RESID 22 (Y): N 121.108 121.108 124.676 -3.568 RESID 22 (Y): C 177.398 177.398 177.563 -0.165 RESID 22 (Y): CA 60.953 60.953 61.123 -0.170 RESID 22 (Y): CB 37.643 37.643 37.900 -0.257 RESID 22 (Y): H 8.028 8.028 8.568 -0.540 RESID 23 (M): N 118.337 118.337 116.877 1.460 RESID 23 (M): C 178.156 178.156 177.949 0.207 RESID 23 (M): CA 57.078 57.078 58.354 -1.276 RESID 23 (M): CB 30.583 30.583 32.008 -1.425 RESID 23 (M): H 8.135 8.135 8.154 -0.019 RESID 24 (D): N 118.883 118.883 119.682 -0.799 RESID 24 (D): C 177.682 177.682 178.046 -0.364 RESID 24 (D): CA 56.222 56.222 57.513 -1.291 RESID 24 (D): CB 39.820 39.820 40.987 -1.167 RESID 24 (D): H 8.208 8.208 7.656 0.552 RESID 25 (N): N 116.989 116.989 118.863 -1.874 RESID 25 (N): C 176.452 176.452 177.237 -0.785 RESID 25 (N): CA 54.859 54.859 55.739 -0.880 RESID 25 (N): CB 38.679 38.679 38.230 0.449 RESID 25 (N): H 7.746 7.746 8.390 -0.644 RESID 26 (W): N 120.811 120.811 123.343 -2.532 RESID 26 (W): C 177.694 177.694 177.864 -0.170 RESID 26 (W): CA 58.922 58.922 61.028 -2.106 RESID 26 (W): CB 28.772 28.772 28.989 -0.217 RESID 26 (W): H 7.951 7.951 7.870 0.081 RESID 27 (R): N 119.926 119.926 118.489 1.437 RESID 27 (R): C 177.355 177.355 179.097 -1.742 RESID 27 (R): CA 57.844 57.844 58.570 -0.726 RESID 27 (R): CB 29.249 29.249 29.889 -0.640 RESID 27 (R): H 7.971 7.971 7.461 0.510 RESID 28 (Q): N 118.022 118.022 117.774 0.248 RESID 28 (Q): C 176.547 176.547 178.104 -1.557 RESID 28 (Q): CA 56.751 56.751 58.051 -1.300 RESID 28 (Q): CB 28.167 28.167 28.650 -0.483 RESID 28 (Q): H 7.868 7.868 7.695 0.173 RESID 29 (N): N 118.257 118.257 119.531 -1.274 RESID 29 (N): C 175.576 175.576 177.028 -1.452 RESID 29 (N): CA 53.311 53.311 56.521 -3.210 RESID 29 (N): CB 38.530 38.530 38.135 0.395 RESID 29 (N): H 7.915 7.915 8.292 -0.377 RESID 30 (T): N 113.464 113.464 112.501 0.963 RESID 30 (T): HA 4.348 4.348 3.861 0.487 RESID 30 (T): C 175.453 175.453 176.295 -0.842 RESID 30 (T): CA 62.528 62.528 66.090 -3.562 RESID 30 (T): CB 69.103 69.103 68.201 0.902 RESID 30 (T): H 7.840 7.840 7.384 0.456 RESID 31 (T): N 116.868 116.868 115.554 1.314 RESID 31 (T): C 175.450 175.450 176.169 -0.719 RESID 31 (T): CA 63.705 63.705 65.790 -2.085 RESID 31 (T): CB 69.132 69.132 68.103 1.029 RESID 31 (T): H 7.955 7.955 7.554 0.401 RESID 32 (A): N 124.803 124.803 123.842 0.961 RESID 32 (A): C 179.686 179.686 179.677 0.009 RESID 32 (A): CA 53.748 53.748 54.803 -1.055 RESID 32 (A): CB 17.669 17.669 18.055 -0.386 RESID 32 (A): H 8.226 8.226 7.876 0.350 RESID 33 (E): N 118.847 118.847 118.423 0.424 RESID 33 (E): C 177.525 177.525 179.150 -1.625 RESID 33 (E): CA 58.026 58.026 59.124 -1.098 RESID 33 (E): CB 27.793 27.793 29.173 -1.380 RESID 33 (E): H 8.153 8.153 7.932 0.221 RESID 34 (Q): N 119.840 119.840 119.531 0.309 RESID 34 (Q): C 177.628 177.628 178.237 -0.609 RESID 34 (Q): CA 57.976 57.976 58.495 -0.519 RESID 34 (Q): CB 27.786 27.786 28.670 -0.884 RESID 34 (Q): H 8.109 8.109 7.706 0.403 RESID 35 (E): N 119.894 119.894 119.973 -0.079 RESID 35 (E): C 178.149 178.149 178.521 -0.372 RESID 35 (E): CA 58.160 58.160 58.892 -0.732 RESID 35 (E): CB 28.337 28.337 29.704 -1.367 RESID 35 (E): H 8.170 8.170 8.759 -0.589 RESID 36 (A): N 123.045 123.045 122.383 0.662 RESID 36 (A): C 179.303 179.303 179.957 -0.654 RESID 36 (A): CA 53.615 53.615 55.158 -1.543 RESID 36 (A): CB 17.788 17.788 18.120 -0.332 RESID 36 (A): H 7.884 7.884 8.119 -0.235 RESID 37 (L): N 119.469 119.469 118.324 1.145 RESID 37 (L): C 178.226 178.226 179.194 -0.968 RESID 37 (L): CA 56.671 56.671 57.815 -1.144 RESID 37 (L): CB 40.965 40.965 41.632 -0.667 RESID 37 (L): H 7.907 7.907 7.509 0.398 RESID 38 (Q): N 118.655 118.655 118.616 0.039 RESID 38 (Q): C 176.775 176.775 178.443 -1.668 RESID 38 (Q): CA 57.420 57.420 59.026 -1.606 RESID 38 (Q): CB 28.042 28.042 28.529 -0.487 RESID 38 (Q): H 8.097 8.097 7.794 0.303 RESID 39 (A): N 121.284 121.284 120.840 0.444 RESID 39 (A): C 178.516 178.516 179.294 -0.778 RESID 39 (A): CA 53.221 53.221 54.996 -1.775 RESID 39 (A): CB 18.032 18.032 18.469 -0.437 RESID 39 (A): H 7.724 7.724 8.586 -0.862 RESID 40 (K): N 118.343 118.343 118.430 -0.087 RESID 40 (K): C 176.835 176.835 178.650 -1.815 RESID 40 (K): CA 56.436 56.436 58.242 -1.806 RESID 40 (K): CB 32.005 32.005 32.735 -0.730 RESID 40 (K): H 7.702 7.702 7.391 0.311 RESID 41 (V): N 118.825 118.825 118.286 0.539 RESID 41 (V): C 175.383 175.383 175.939 -0.556 RESID 41 (V): CA 62.305 62.305 64.642 -2.337 RESID 41 (V): CB 31.695 31.695 31.799 -0.104 RESID 41 (V): H 7.723 7.723 8.285 -0.562 RESID 42 (D): N 122.980 122.980 117.585 5.395 RESID 42 (D): HA 4.323 4.323 4.304 0.019 RESID 42 (D): C 176.128 176.128 176.062 0.066 RESID 42 (D): CA 53.641 53.641 54.904 -1.263 RESID 42 (D): CB 40.281 40.281 39.783 0.498 RESID 42 (D): H 8.229 8.229 7.694 0.535 RESID 43 (A): N 123.146 123.146 122.720 0.426 RESID 43 (A): C 178.308 178.308 178.488 -0.180 RESID 43 (A): CA 53.366 53.366 53.655 -0.289 RESID 43 (A): CB 18.215 18.215 18.945 -0.730 RESID 43 (A): H 8.095 8.095 8.102 -0.007 RESID 44 (E): N 117.625 117.625 120.303 -2.678 RESID 44 (E): C 176.974 176.974 176.946 0.028 RESID 44 (E): CA 57.011 57.011 57.294 -0.283 RESID 44 (E): CB 28.434 28.434 30.096 -1.661 RESID 44 (E): H 8.173 8.173 8.200 -0.027 RESID 45 (N): N 117.214 117.214 119.009 -1.795 RESID 45 (N): C 176.652 176.652 175.914 0.738 RESID 45 (N): CA 53.544 53.544 53.842 -0.298 RESID 45 (N): CB 38.334 38.334 37.934 0.399 RESID 45 (N): H 8.059 8.059 8.037 0.022 RESID 46 (F): N 120.987 120.987 119.413 1.574 RESID 46 (F): C 176.975 176.975 177.171 -0.196 RESID 46 (F): CA 60.113 60.113 59.237 0.876 RESID 46 (F): CB 38.290 38.290 38.283 0.007 RESID 46 (F): H 8.163 8.163 8.117 0.046 RESID 47 (Y): N 116.519 116.519 120.631 -4.112 RESID 47 (Y): C 176.063 176.063 177.263 -1.200 RESID 47 (Y): CA 60.569 60.569 61.977 -1.408 RESID 47 (Y): CB 36.886 36.886 37.882 -0.996 RESID 47 (Y): H 7.417 7.417 7.182 0.235 RESID 48 (Y): N 116.519 116.519 119.463 -2.944 RESID 48 (Y): C 177.063 177.063 177.285 -0.222 RESID 48 (Y): CA 60.569 60.569 61.912 -1.343 RESID 48 (Y): CB 36.886 36.886 38.322 -1.436 RESID 48 (Y): H 7.417 7.417 8.204 -0.787 RESID 49 (V): N 118.292 118.292 119.429 -1.137 RESID 49 (V): C 177.154 177.154 178.127 -0.973 RESID 49 (V): CA 66.194 66.194 66.106 0.088 RESID 49 (V): CB 30.389 30.389 31.387 -0.998 RESID 49 (V): H 7.439 7.439 7.548 -0.109 RESID 50 (I): N 117.581 117.581 119.858 -2.277 RESID 50 (I): C 177.307 177.307 177.921 -0.614 RESID 50 (I): CA 63.876 63.876 65.098 -1.222 RESID 50 (I): CB 35.725 35.725 37.504 -1.779 RESID 50 (I): H 7.491 7.491 7.566 -0.075 RESID 51 (L): N 120.363 120.363 121.914 -1.551 RESID 51 (L): C 178.335 178.335 178.133 0.202 RESID 51 (L): CA 58.042 58.042 58.054 -0.012 RESID 51 (L): CB 40.550 40.550 41.439 -0.889 RESID 51 (L): H 7.699 7.699 8.036 -0.337 RESID 53 (L): C 178.638 178.638 178.704 -0.066 RESID 53 (L): CA 57.795 57.795 57.810 -0.015 RESID 53 (L): CB 40.796 40.796 42.112 -1.316 RESID 54 (M): N 117.957 117.957 118.853 -0.896 RESID 54 (M): C 178.471 178.471 178.264 0.207 RESID 54 (M): CA 58.432 58.432 59.498 -1.065 RESID 54 (M): CB 31.395 31.395 32.596 -1.201 RESID 54 (M): H 8.396 8.396 8.703 -0.307 RESID 56 (M): C 177.895 177.895 178.324 -0.429 RESID 56 (M): CA 58.793 58.793 59.167 -0.374 RESID 57 (I): N 119.111 119.111 118.760 0.351 RESID 57 (I): C 179.504 179.504 177.877 1.627 RESID 57 (I): CA 64.890 64.890 65.077 -0.187 RESID 57 (I): CB 36.497 36.497 37.177 -0.680 RESID 57 (I): H 8.556 8.556 8.949 -0.393 RESID 58 (G): N 111.097 111.097 108.062 3.035 RESID 58 (G): C 174.211 174.211 176.043 -1.832 RESID 58 (G): CA 47.038 47.038 47.263 -0.225 RESID 58 (G): H 8.745 8.745 7.757 0.988 RESID 59 (M): N 120.903 120.903 121.422 -0.519 RESID 59 (M): C 178.075 178.075 177.676 0.399 RESID 59 (M): CA 58.763 58.763 58.619 0.144 RESID 59 (M): CB 32.415 32.415 32.753 -0.338 RESID 59 (M): H 8.612 8.612 7.553 1.059 RESID 60 (F): N 117.888 117.888 120.220 -2.332 RESID 60 (F): C 177.292 177.292 177.323 -0.031 RESID 60 (F): CA 60.486 60.486 61.769 -1.283 RESID 60 (F): CB 38.213 38.213 39.102 -0.889 RESID 60 (F): H 8.495 8.495 7.984 0.511 RESID 61 (S): N 115.530 115.530 114.850 0.680 RESID 61 (S): C 175.141 175.141 176.580 -1.439 RESID 61 (S): CA 63.198 63.198 61.856 1.342 RESID 61 (S): CB 62.050 62.050 62.622 -0.572 RESID 61 (S): H 8.338 8.338 8.915 -0.577 RESID 62 (F): N 121.237 121.237 122.052 -0.815 RESID 62 (F): C 176.761 176.761 177.141 -0.380 RESID 62 (F): CA 60.791 60.791 61.316 -0.525 RESID 62 (F): CB 38.124 38.124 39.019 -0.895 RESID 62 (F): H 8.077 8.077 7.427 0.650 RESID 64 (I): N 118.608 118.608 118.839 -0.231 RESID 64 (I): C 177.805 177.805 178.046 -0.241 RESID 64 (I): CA 64.465 64.465 65.633 -1.168 RESID 64 (I): CB 35.984 35.984 37.538 -1.554 RESID 64 (I): H 7.956 7.956 7.436 0.520 RESID 65 (V): N 119.395 119.395 119.313 0.082 RESID 65 (V): C 177.045 177.045 177.053 -0.008 RESID 65 (V): CA 66.773 66.773 66.206 0.567 RESID 65 (V): CB 30.099 30.099 31.390 -1.290 RESID 65 (V): H 8.137 8.137 7.086 1.051 RESID 67 (I): C 179.153 179.153 177.919 1.234 RESID 67 (I): CA 64.933 64.933 64.734 0.199 RESID 67 (I): CB 36.977 36.977 38.281 -1.304 RESID 68 (L): N 123.998 123.998 120.432 3.566 RESID 68 (L): HA 4.301 4.301 3.915 0.386 RESID 68 (L): CA 58.529 58.529 58.324 0.205 RESID 68 (L): CB 40.768 40.768 42.004 -1.236 RESID 68 (L): H 8.540 8.540 7.488 1.052 RESID 69 (V): N 120.584 120.584 118.873 1.711 RESID 69 (V): C 177.859 177.859 178.241 -0.382 RESID 69 (V): CA 65.949 65.949 66.773 -0.824 RESID 69 (V): CB 30.847 30.847 30.922 -0.075 RESID 69 (V): H 8.173 8.173 7.824 0.349 RESID 70 (S): N 114.121 114.121 116.586 -2.465 RESID 70 (S): CA 61.630 61.630 62.075 -0.445 RESID 70 (S): CB 62.527 62.527 62.112 0.415 RESID 70 (S): H 7.898 7.898 8.423 -0.525 RESID 71 (T): HA 4.300 4.300 4.111 0.189 RESID 71 (T): C 176.381 176.381 176.814 -0.433 RESID 71 (T): CA 65.981 65.981 65.896 0.085 RESID 71 (T): CB 68.416 68.416 68.267 0.149 RESID 72 (V): N 121.958 121.958 121.962 -0.004 RESID 72 (V): C 177.791 177.791 177.435 0.356 RESID 72 (V): CA 65.532 65.532 66.603 -1.071 RESID 72 (V): CB 30.882 30.882 31.439 -0.557 RESID 72 (V): H 8.092 8.092 8.144 -0.052 RESID 73 (K): C 178.310 178.310 179.323 -1.013 RESID 73 (K): CA 58.279 58.279 59.298 -1.019 RESID 73 (K): CB 31.350 31.350 31.913 -0.563 RESID 74 (S): N 114.589 114.589 114.724 -0.135 RESID 74 (S): C 175.895 175.895 176.205 -0.310 RESID 74 (S): CA 59.979 59.979 61.417 -1.438 RESID 74 (S): CB 62.823 62.823 63.107 -0.284 RESID 74 (S): H 7.816 7.816 8.332 -0.516 RESID 75 (K): N 121.984 121.984 120.965 1.019 RESID 75 (K): C 177.649 177.649 178.642 -0.993 RESID 75 (K): CA 56.892 56.892 58.445 -1.553 RESID 75 (K): CB 31.263 31.263 32.351 -1.088 RESID 75 (K): H 7.964 7.964 7.452 0.512 RESID 76 (R): N 119.656 119.656 116.903 2.753 RESID 76 (R): C 177.010 177.010 176.549 0.461 RESID 76 (R): CA 56.671 56.671 57.517 -0.846 RESID 76 (R): CB 29.471 29.471 30.678 -1.207 RESID 76 (R): H 7.909 7.909 7.520 0.389 RESID 77 (R): N 120.815 120.815 117.734 3.081 RESID 77 (R): C 176.633 176.633 174.203 2.430 RESID 77 (R): CA 56.355 56.355 55.281 1.075 RESID 77 (R): CB 29.718 29.718 30.083 -0.365 RESID 77 (R): H 7.860 7.860 7.289 0.571 RESID 78 (E): N 120.635 120.635 122.589 -1.954 RESID 78 (E): C 176.320 176.320 175.782 0.538 RESID 78 (E): CA 56.368 56.368 56.707 -0.339 RESID 78 (E): CB 29.083 29.083 30.599 -1.516 RESID 78 (E): H 8.119 8.119 8.558 -0.439 RESID 79 (H): N 117.659 117.659 120.859 -3.200 RESID 79 (H): C 174.583 174.583 175.246 -0.663 RESID 79 (H): CA 54.918 54.918 56.523 -1.605 RESID 79 (H): CB 28.249 28.249 29.868 -1.619 RESID 79 (H): H 8.042 8.042 7.526 0.516 RESID 80 (S): N 116.920 116.920 115.565 1.355 RESID 80 (S): C 174.323 174.323 173.952 0.371 RESID 80 (S): CA 58.377 58.377 57.781 0.596 RESID 80 (S): CB 63.113 63.113 64.042 -0.929 RESID 80 (S): H 8.151 8.151 7.984 0.167 RESID 81 (N): N 120.963 120.963 117.495 3.468 RESID 81 (N): C 174.436 174.436 174.224 0.212 RESID 81 (N): CA 52.945 52.945 53.185 -0.240 RESID 81 (N): CB 38.324 38.324 39.358 -1.034 RESID 81 (N): H 8.411 8.411 8.186 0.225 RESID 83 (P): C 176.072 176.072 175.617 0.455 RESID 83 (P): CA 62.420 62.420 62.345 0.075 RESID 83 (P): CB 33.212 33.212 32.090 1.122 RESID 84 (Y): N 124.146 124.146 117.343 6.803 RESID 84 (Y): C 176.670 176.670 175.665 1.005 RESID 84 (Y): CA 55.352 55.352 57.007 -1.655 RESID 84 (Y): CB 40.958 40.958 39.365 1.593 RESID 84 (Y): H 8.487 8.487 7.454 1.033 RESID 86 (Q): C 177.884 177.884 177.607 0.277 RESID 86 (Q): CA 59.593 59.593 58.620 0.973 RESID 86 (Q): CB 27.335 27.335 29.165 -1.830 RESID 87 (Y): N 119.339 119.339 118.710 0.629 RESID 87 (Y): C 178.922 178.922 177.612 1.310 RESID 87 (Y): CA 57.225 57.225 61.593 -4.368 RESID 87 (Y): CB 40.155 40.155 38.402 1.753 RESID 87 (Y): H 7.981 7.981 8.439 -0.458 RESID 88 (I): C 175.951 175.951 178.078 -2.127 RESID 89 (V): N 119.921 119.921 119.369 0.552 RESID 89 (V): C 177.806 177.806 177.184 0.622 RESID 89 (V): CA 63.289 63.289 66.874 -3.585 RESID 89 (V): CB 31.247 31.247 32.095 -0.848 RESID 89 (V): H 7.397 7.397 7.693 -0.296 RESID 90 (E): N 119.266 119.266 119.768 -0.502 RESID 90 (E): C 178.316 178.316 178.948 -0.632 RESID 90 (E): CA 58.285 58.285 59.291 -1.006 RESID 90 (E): CB 31.270 31.270 29.301 1.969 RESID 90 (E): H 8.111 8.111 7.790 0.321 RESID 91 (D): C 177.542 177.542 177.729 -0.187 RESID 91 (D): CA 56.637 56.637 57.558 -0.921 RESID 91 (D): CB 38.852 38.852 40.973 -2.121 RESID 92 (W): N 120.874 120.874 121.395 -0.521 RESID 92 (W): C 177.384 177.384 177.649 -0.265 RESID 92 (W): CA 59.510 59.510 60.410 -0.900 RESID 92 (W): CB 27.817 27.817 29.887 -2.070 RESID 92 (W): H 7.852 7.852 7.382 0.470 RESID 93 (Q): N 119.478 119.478 117.807 1.671 RESID 93 (Q): C 177.653 177.653 178.166 -0.513 RESID 93 (Q): CA 58.991 58.991 58.888 0.103 RESID 93 (Q): CB 27.205 27.205 28.086 -0.881 RESID 93 (Q): H 8.010 8.010 8.323 -0.313 RESID 94 (E): N 117.531 117.531 118.990 -1.459 RESID 94 (E): C 178.798 178.798 178.300 0.498 RESID 94 (E): CA 57.794 57.794 59.283 -1.489 RESID 94 (E): CB 28.816 28.816 29.482 -0.666 RESID 94 (E): H 7.589 7.589 7.862 -0.273 RESID 95 (K): N 119.905 119.905 119.281 0.624 RESID 95 (K): C 178.416 178.416 178.446 -0.030 RESID 95 (K): CA 58.576 58.576 58.412 0.164 RESID 95 (K): CB 32.120 32.120 32.302 -0.182 RESID 95 (K): H 7.832 7.832 7.309 0.523 RESID 96 (Y): N 117.063 117.063 120.727 -3.664 RESID 96 (Y): C 176.535 176.535 176.771 -0.236 RESID 96 (Y): CA 58.804 58.804 61.484 -2.680 RESID 96 (Y): CB 37.106 37.106 37.696 -0.590 RESID 96 (Y): H 7.916 7.916 8.283 -0.367 RESID 97 (K): N 120.781 120.781 117.966 2.815 RESID 97 (K): C 178.281 178.281 178.927 -0.646 RESID 97 (K): CA 59.605 59.605 59.530 0.075 RESID 97 (K): CB 31.265 31.265 31.845 -0.580 RESID 97 (K): H 7.610 7.610 7.525 0.085 RESID 98 (S): N 113.319 113.319 114.137 -0.818 RESID 98 (S): C 176.355 176.355 176.545 -0.190 RESID 98 (S): CA 60.840 60.840 61.277 -0.437 RESID 98 (S): CB 61.944 61.944 62.474 -0.530 RESID 98 (S): H 8.180 8.180 7.256 0.924 RESID 99 (Q): N 121.218 121.218 121.306 -0.088 RESID 99 (Q): C 178.134 178.134 178.833 -0.699 RESID 99 (Q): CA 58.234 58.234 58.675 -0.441 RESID 99 (Q): CB 27.521 27.521 28.645 -1.124 RESID 99 (Q): H 7.822 7.822 7.432 0.390 RESID 100 (I): N 119.936 119.936 117.146 2.790 RESID 100 (I): C 177.443 177.443 177.659 -0.216 RESID 100 (I): CA 63.808 63.808 64.436 -0.628 RESID 100 (I): CB 36.622 36.622 37.090 -0.468 RESID 100 (I): H 7.992 7.992 7.495 0.497 RESID 101 (L): N 120.350 120.350 121.208 -0.858 RESID 101 (L): C 178.913 178.913 178.600 0.313 RESID 101 (L): CA 56.911 56.911 58.786 -1.875 RESID 101 (L): CB 40.296 40.296 41.647 -1.351 RESID 101 (L): H 7.861 7.861 7.668 0.193 RESID 102 (N): N 117.859 117.859 117.546 0.313 RESID 102 (N): C 177.647 177.647 177.519 0.128 RESID 102 (N): CA 54.937 54.937 56.406 -1.469 RESID 102 (N): CB 37.917 37.917 38.439 -0.522 RESID 102 (N): H 7.767 7.767 7.637 0.130 RESID 103 (L): N 122.625 122.625 121.703 0.922 RESID 103 (L): C 178.656 178.656 178.418 0.238 RESID 103 (L): CA 57.339 57.339 58.162 -0.823 RESID 103 (L): CB 40.726 40.726 41.831 -1.105 RESID 103 (L): H 8.021 8.021 7.582 0.439 RESID 104 (E): N 118.900 118.900 117.665 1.235 RESID 104 (E): C 178.825 178.825 178.983 -0.158 RESID 104 (E): CA 58.665 58.665 59.693 -1.028 RESID 104 (E): CB 27.791 27.791 29.268 -1.477 RESID 104 (E): H 8.267 8.267 7.688 0.579 RESID 105 (E): N 119.025 119.025 119.254 -0.229 RESID 105 (E): C 178.532 178.532 178.688 -0.156 RESID 105 (E): CA 57.823 57.823 58.686 -0.863 RESID 105 (E): CB 28.159 28.159 29.460 -1.301 RESID 105 (E): H 8.079 8.079 7.405 0.674 RESID 106 (S): N 116.209 116.209 115.885 0.324 RESID 106 (S): C 175.406 175.406 176.234 -0.828 RESID 106 (S): CA 60.134 60.134 61.540 -1.406 RESID 106 (S): CB 62.748 62.748 62.791 -0.043 RESID 106 (S): H 7.942 7.942 8.204 -0.262 RESID 107 (K): N 121.873 121.873 119.775 2.098 RESID 107 (K): C 177.217 177.217 178.232 -1.015 RESID 107 (K): CA 59.017 59.017 58.911 0.106 RESID 107 (K): CB 31.428 31.428 31.530 -0.102 RESID 107 (K): H 7.917 7.917 7.499 0.418 RESID 108 (A): N 121.920 121.920 120.879 1.041 RESID 108 (A): C 179.577 179.577 179.327 0.250 RESID 108 (A): CA 54.338 54.338 54.639 -0.301 RESID 108 (A): CB 17.570 17.570 18.021 -0.451 RESID 108 (A): H 7.956 7.956 7.523 0.433 RESID 109 (T): N 114.512 114.512 116.462 -1.950 RESID 109 (T): C 176.373 176.373 176.687 -0.314 RESID 109 (T): CA 64.381 64.381 66.713 -2.332 RESID 109 (T): CB 68.652 68.652 68.513 0.139 RESID 109 (T): H 7.844 7.844 7.201 0.643 RESID 110 (I): N 122.486 122.486 120.195 2.291 RESID 110 (I): C 177.059 177.059 177.934 -0.875 RESID 110 (I): CA 64.071 64.071 64.654 -0.583 RESID 110 (I): CB 36.915 36.915 37.366 -0.451 RESID 110 (I): H 8.000 8.000 7.654 0.346 RESID 111 (H): N 118.524 118.524 115.624 2.900 RESID 111 (H): C 176.567 176.567 177.612 -1.045 RESID 111 (H): CA 58.118 58.118 57.807 0.311 RESID 111 (H): CB 28.153 28.153 29.213 -1.060 RESID 111 (H): H 8.324 8.324 7.940 0.384 RESID 112 (E): N 118.814 118.814 119.489 -0.675 RESID 112 (E): C 177.683 177.683 178.144 -0.461 RESID 112 (E): CA 57.625 57.625 57.977 -0.352 RESID 112 (E): CB 28.429 28.429 29.365 -0.936 RESID 112 (E): H 8.110 8.110 8.036 0.074 RESID 113 (N): N 117.915 117.915 117.637 0.278 RESID 113 (N): C 176.404 176.404 177.295 -0.891 RESID 113 (N): CA 54.713 54.713 56.109 -1.396 RESID 113 (N): CB 38.811 38.811 38.408 0.403 RESID 113 (N): H 7.982 7.982 7.758 0.224 RESID 114 (I): N 119.971 119.971 113.665 6.306 RESID 114 (I): C 177.039 177.039 176.956 0.083 RESID 114 (I): CA 63.324 63.324 62.780 0.544 RESID 114 (I): CB 37.055 37.055 37.717 -0.662 RESID 114 (I): H 8.041 8.041 7.244 0.797 RESID 115 (G): N 108.864 108.864 107.529 1.335 RESID 115 (G): C 175.204 175.204 175.416 -0.212 RESID 115 (G): CA 45.868 45.868 46.118 -0.250 RESID 115 (G): H 7.977 7.977 7.566 0.411 RESID 116 (A): N 123.570 123.570 123.930 -0.360 RESID 116 (A): HA 4.254 4.254 4.183 0.071 RESID 116 (A): C 178.382 178.382 176.978 1.404 RESID 116 (A): CA 52.974 52.974 52.743 0.231 RESID 116 (A): CB 18.106 18.106 19.039 -0.933 RESID 116 (A): H 7.818 7.818 7.718 0.100 RESID 117 (A): N 120.751 120.751 121.209 -0.458 RESID 117 (A): C 178.099 178.099 177.425 0.674 RESID 117 (A): CA 52.818 52.818 52.748 0.070 RESID 117 (A): CB 18.130 18.130 17.585 0.545 RESID 117 (A): H 7.766 7.766 7.707 0.059 RESID 118 (G): N 105.627 105.627 110.774 -5.147 RESID 118 (G): C 174.144 174.144 173.876 0.268 RESID 118 (G): CA 45.505 45.505 44.616 0.889 RESID 118 (G): H 7.885 7.885 8.674 -0.789 RESID 119 (F): N 119.825 119.825 117.571 2.254 RESID 119 (F): HA 4.542 4.542 4.785 -0.243 RESID 119 (F): C 175.543 175.543 174.768 0.775 RESID 119 (F): CA 57.858 57.858 55.475 2.383 RESID 119 (F): CB 38.866 38.866 39.401 -0.535 RESID 119 (F): H 7.730 7.730 7.371 0.359 RESID 120 (K): N 122.164 122.164 124.747 -2.583 RESID 120 (K): C 175.748 175.748 175.914 -0.166 RESID 120 (K): CA 55.644 55.644 56.445 -0.801 RESID 120 (K): CB 32.442 32.442 30.480 1.962 RESID 120 (K): H 7.897 7.897 8.658 -0.761 RESID 121 (M): N 119.305 119.305 119.703 -0.398 RESID 121 (M): HA 4.481 4.481 4.661 -0.180 RESID 121 (M): C 175.641 175.641 174.559 1.082 RESID 121 (M): CA 54.851 54.851 54.879 -0.028 RESID 121 (M): CB 32.855 32.855 34.727 -1.872 RESID 121 (M): H 7.937 7.937 8.201 -0.264 RESID 122 (S): N 117.184 117.184 118.855 -1.671 RESID 122 (S): C 173.619 173.619 174.124 -0.505 RESID 122 (S): CA 57.625 57.625 57.145 0.480 RESID 122 (S): CB 62.847 62.847 63.158 -0.311 RESID 122 (S): H 8.052 8.052 8.338 -0.286 N HA C CA CB H RESID 3 (T): -2.907 ----- 0.448 0.868 -0.489 0.396 RESID 4 (L): 0.816 ----- 0.429 -0.723 -0.958 0.329 RESID 5 (S): 2.565 ----- -0.117 -0.797 -0.504 0.187 RESID 6 (N): 1.499 -0.375 0.437 -0.031 -0.934 0.476 RESID 7 (F): -0.461 ----- 0.416 -0.855 -0.097 0.259 RESID 8 (T): -2.655 0.951 -0.341 -1.032 -1.208 0.232 RESID 9 (Q): 1.135 ----- 0.402 -0.511 -0.997 0.483 RESID 10 (T): -0.388 0.321 -0.098 -0.202 -0.579 -0.105 RESID 11 (L): -0.472 ----- 0.491 -0.859 -1.000 -0.405 RESID 12 (E): -0.732 ----- -1.082 -0.121 -1.682 0.420 RESID 13 (D): ----- ----- 0.082 1.351 -0.335 ----- RESID 14 (V): -1.888 ----- 0.173 0.034 -1.406 1.149 RESID 15 (F): -1.425 ----- 0.281 -0.625 -1.530 -0.811 RESID 16 (R): 0.704 ----- -0.876 0.460 -0.289 0.317 RESID 17 (R): -2.200 ----- 0.930 -0.209 -0.919 0.289 RESID 18 (I): -0.208 ----- -0.536 -0.468 -0.646 -0.336 RESID 19 (F): -0.291 ----- 0.075 -0.963 -0.906 0.626 RESID 20 (I): -0.988 ----- -0.141 -1.152 -0.951 0.578 RESID 21 (T): 0.180 ----- 0.386 0.203 -0.266 -1.065 RESID 22 (Y): -3.568 ----- -0.165 -0.170 -0.257 -0.540 RESID 23 (M): 1.460 ----- 0.207 -1.276 -1.425 -0.019 RESID 24 (D): -0.799 ----- -0.364 -1.291 -1.167 0.552 RESID 25 (N): -1.874 ----- -0.785 -0.880 0.449 -0.644 RESID 26 (W): -2.532 ----- -0.170 -2.106 -0.217 0.081 RESID 27 (R): 1.437 ----- -1.742 -0.726 -0.640 0.510 RESID 28 (Q): 0.248 ----- -1.557 -1.300 -0.483 0.173 RESID 29 (N): -1.274 ----- -1.452 -3.210 0.395 -0.377 RESID 30 (T): 0.963 0.487 -0.842 -3.562 0.902 0.456 RESID 31 (T): 1.314 ----- -0.719 -2.085 1.029 0.401 RESID 32 (A): 0.961 ----- 0.009 -1.055 -0.386 0.350 RESID 33 (E): 0.424 ----- -1.625 -1.098 -1.380 0.221 RESID 34 (Q): 0.309 ----- -0.609 -0.519 -0.884 0.403 RESID 35 (E): -0.079 ----- -0.372 -0.732 -1.367 -0.589 RESID 36 (A): 0.662 ----- -0.654 -1.543 -0.332 -0.235 RESID 37 (L): 1.145 ----- -0.968 -1.144 -0.667 0.398 RESID 38 (Q): 0.039 ----- -1.668 -1.606 -0.487 0.303 RESID 39 (A): 0.444 ----- -0.778 -1.775 -0.437 -0.862 RESID 40 (K): -0.087 ----- -1.815 -1.806 -0.730 0.311 RESID 41 (V): 0.539 ----- -0.556 -2.337 -0.104 -0.562 RESID 42 (D): 5.395 0.019 0.066 -1.263 0.498 0.535 RESID 43 (A): 0.426 ----- -0.180 -0.289 -0.730 -0.007 RESID 44 (E): -2.678 ----- 0.028 -0.283 -1.661 -0.027 RESID 45 (N): -1.795 ----- 0.738 -0.298 0.399 0.022 RESID 46 (F): 1.574 ----- -0.196 0.876 0.007 0.046 RESID 47 (Y): -4.112 ----- -1.200 -1.408 -0.996 0.235 RESID 48 (Y): -2.944 ----- -0.222 -1.343 -1.436 -0.787 RESID 49 (V): -1.137 ----- -0.973 0.088 -0.998 -0.109 RESID 50 (I): -2.277 ----- -0.614 -1.222 -1.779 -0.075 RESID 51 (L): -1.551 ----- 0.202 -0.012 -0.889 -0.337 RESID 53 (L): ----- ----- -0.066 -0.015 -1.316 ----- RESID 54 (M): -0.896 ----- 0.207 -1.065 -1.201 -0.307 RESID 56 (M): ----- ----- -0.429 -0.374 ----- ----- RESID 57 (I): 0.351 ----- 1.627 -0.187 -0.680 -0.393 RESID 58 (G): 3.035 ----- -1.832 -0.225 ----- 0.988 RESID 59 (M): -0.519 ----- 0.399 0.144 -0.338 1.059 RESID 60 (F): -2.332 ----- -0.031 -1.283 -0.889 0.511 RESID 61 (S): 0.680 ----- -1.439 1.342 -0.572 -0.577 RESID 62 (F): -0.815 ----- -0.380 -0.525 -0.895 0.650 RESID 64 (I): -0.231 ----- -0.241 -1.168 -1.554 0.520 RESID 65 (V): 0.082 ----- -0.008 0.567 -1.290 1.051 RESID 67 (I): ----- ----- 1.234 0.199 -1.304 ----- RESID 68 (L): 3.566 0.386 ----- 0.205 -1.236 1.052 RESID 69 (V): 1.711 ----- -0.382 -0.824 -0.075 0.349 RESID 70 (S): -2.465 ----- ----- -0.445 0.415 -0.525 RESID 71 (T): ----- 0.189 -0.433 0.085 0.149 ----- RESID 72 (V): -0.004 ----- 0.356 -1.071 -0.557 -0.052 RESID 73 (K): ----- ----- -1.013 -1.019 -0.563 ----- RESID 74 (S): -0.135 ----- -0.310 -1.438 -0.284 -0.516 RESID 75 (K): 1.019 ----- -0.993 -1.553 -1.088 0.512 RESID 76 (R): 2.753 ----- 0.461 -0.846 -1.207 0.389 RESID 77 (R): 3.081 ----- 2.430 1.075 -0.365 0.571 RESID 78 (E): -1.954 ----- 0.538 -0.339 -1.516 -0.439 RESID 79 (H): -3.200 ----- -0.663 -1.605 -1.619 0.516 RESID 80 (S): 1.355 ----- 0.371 0.596 -0.929 0.167 RESID 81 (N): 3.468 ----- 0.212 -0.240 -1.034 0.225 RESID 83 (P): ----- ----- 0.455 0.075 1.122 ----- RESID 84 (Y): 6.803 ----- 1.005 -1.655 1.593 1.033 RESID 86 (Q): ----- ----- 0.277 0.973 -1.830 ----- RESID 87 (Y): 0.629 ----- 1.310 -4.368 1.753 -0.458 RESID 88 (I): ----- ----- -2.127 ----- ----- ----- RESID 89 (V): 0.552 ----- 0.622 -3.585 -0.848 -0.296 RESID 90 (E): -0.502 ----- -0.632 -1.006 1.969 0.321 RESID 91 (D): ----- ----- -0.187 -0.921 -2.121 ----- RESID 92 (W): -0.521 ----- -0.265 -0.900 -2.070 0.470 RESID 93 (Q): 1.671 ----- -0.513 0.103 -0.881 -0.313 RESID 94 (E): -1.459 ----- 0.498 -1.489 -0.666 -0.273 RESID 95 (K): 0.624 ----- -0.030 0.164 -0.182 0.523 RESID 96 (Y): -3.664 ----- -0.236 -2.680 -0.590 -0.367 RESID 97 (K): 2.815 ----- -0.646 0.075 -0.580 0.085 RESID 98 (S): -0.818 ----- -0.190 -0.437 -0.530 0.924 RESID 99 (Q): -0.088 ----- -0.699 -0.441 -1.124 0.390 RESID 100 (I): 2.790 ----- -0.216 -0.628 -0.468 0.497 RESID 101 (L): -0.858 ----- 0.313 -1.875 -1.351 0.193 RESID 102 (N): 0.313 ----- 0.128 -1.469 -0.522 0.130 RESID 103 (L): 0.922 ----- 0.238 -0.823 -1.105 0.439 RESID 104 (E): 1.235 ----- -0.158 -1.028 -1.477 0.579 RESID 105 (E): -0.229 ----- -0.156 -0.863 -1.301 0.674 RESID 106 (S): 0.324 ----- -0.828 -1.406 -0.043 -0.262 RESID 107 (K): 2.098 ----- -1.015 0.106 -0.102 0.418 RESID 108 (A): 1.041 ----- 0.250 -0.301 -0.451 0.433 RESID 109 (T): -1.950 ----- -0.314 -2.332 0.139 0.643 RESID 110 (I): 2.291 ----- -0.875 -0.583 -0.451 0.346 RESID 111 (H): 2.900 ----- -1.045 0.311 -1.060 0.384 RESID 112 (E): -0.675 ----- -0.461 -0.352 -0.936 0.074 RESID 113 (N): 0.278 ----- -0.891 -1.396 0.403 0.224 RESID 114 (I): 6.306 ----- 0.083 0.544 -0.662 0.797 RESID 115 (G): 1.335 ----- -0.212 -0.250 ----- 0.411 RESID 116 (A): -0.360 0.071 1.404 0.231 -0.933 0.100 RESID 117 (A): -0.458 ----- 0.674 0.070 0.545 0.059 RESID 118 (G): -5.147 ----- 0.268 0.889 ----- -0.789 RESID 119 (F): 2.254 -0.243 0.775 2.383 -0.535 0.359 RESID 120 (K): -2.583 ----- -0.166 -0.801 1.962 -0.761 RESID 121 (M): -0.398 -0.180 1.082 -0.028 -1.872 -0.264 RESID 122 (S): -1.671 ----- -0.505 0.480 -0.311 -0.286 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 104 Average Difference: -0.070 +/- 2.039 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 10 Average Difference: -0.163 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 113 Average Difference: 0.214 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 114 Average Difference: 0.679 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 110 Average Difference: 0.605 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 104 Average Difference: -0.145 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.103 -3.076 RESID 2 (S): CA 56.474 56.474 57.855 -1.381 RESID 2 (S): CB 63.484 63.484 63.185 0.299 RESID 3 (T): N 119.004 119.004 120.898 -1.894 RESID 3 (T): C 175.867 175.867 175.857 0.010 RESID 3 (T): CA 65.068 65.068 65.111 -0.043 RESID 3 (T): CB 68.441 68.441 68.858 -0.417 RESID 3 (T): H 8.964 8.964 8.511 0.453 RESID 4 (L): N 121.518 121.518 120.873 0.645 RESID 4 (L): C 178.886 178.886 178.056 0.830 RESID 4 (L): CA 57.246 57.246 57.978 -0.732 RESID 4 (L): CB 40.645 40.645 41.675 -1.030 RESID 4 (L): H 8.487 8.487 8.045 0.442 RESID 5 (S): N 117.162 117.162 113.632 3.530 RESID 5 (S): C 176.676 176.676 177.143 -0.467 RESID 5 (S): CA 60.827 60.827 61.211 -0.384 RESID 5 (S): CB 61.776 61.776 63.216 -1.440 RESID 5 (S): H 8.289 8.289 8.006 0.283 RESID 6 (N): N 122.387 122.387 122.654 -0.267 RESID 6 (N): HA 4.230 4.230 4.655 -0.425 RESID 6 (N): C 177.833 177.833 177.834 -0.001 RESID 6 (N): CA 55.400 55.400 56.079 -0.679 RESID 6 (N): CB 37.348 37.348 38.511 -1.163 RESID 6 (N): H 8.160 8.160 7.603 0.557 RESID 7 (F): N 121.724 121.724 120.901 0.823 RESID 7 (F): C 177.171 177.171 177.745 -0.574 RESID 7 (F): CA 60.731 60.731 61.545 -0.814 RESID 7 (F): CB 38.693 38.693 38.886 -0.193 RESID 7 (F): H 8.254 8.254 9.007 -0.753 RESID 8 (T): N 113.736 113.736 117.105 -3.369 RESID 8 (T): HA 4.278 4.278 3.865 0.413 RESID 8 (T): C 176.016 176.016 176.201 -0.185 RESID 8 (T): CA 66.400 66.400 66.871 -0.471 RESID 8 (T): CB 67.084 67.084 68.570 -1.486 RESID 8 (T): H 8.399 8.399 7.968 0.431 RESID 9 (Q): N 121.349 121.349 119.264 2.085 RESID 9 (Q): C 178.464 178.464 178.332 0.132 RESID 9 (Q): CA 58.448 58.448 58.798 -0.350 RESID 9 (Q): CB 27.564 27.564 28.120 -0.556 RESID 9 (Q): H 7.942 7.942 7.998 -0.056 RESID 10 (T): N 117.451 117.451 116.904 0.547 RESID 10 (T): HA 4.278 4.278 3.970 0.308 RESID 10 (T): C 176.380 176.380 176.377 0.003 RESID 10 (T): CA 66.353 66.353 65.977 0.376 RESID 10 (T): CB 67.910 67.910 68.451 -0.541 RESID 10 (T): H 7.767 7.767 7.907 -0.140 RESID 11 (L): N 121.448 121.448 122.043 -0.595 RESID 11 (L): C 178.255 178.255 178.734 -0.479 RESID 11 (L): CA 57.614 57.614 58.212 -0.598 RESID 11 (L): CB 40.574 40.574 40.721 -0.147 RESID 11 (L): H 7.958 7.958 7.762 0.196 RESID 12 (E): N 117.911 117.911 118.108 -0.197 RESID 12 (E): C 177.809 177.809 179.223 -1.414 RESID 12 (E): CA 59.675 59.675 59.861 -0.186 RESID 12 (E): CB 27.358 27.358 28.846 -1.488 RESID 12 (E): H 8.206 8.206 7.944 0.262 RESID 13 (D): C 178.880 178.880 178.586 0.294 RESID 13 (D): CA 58.468 58.468 57.434 1.034 RESID 13 (D): CB 40.613 40.613 40.750 -0.137 RESID 14 (V): N 118.703 118.703 119.923 -1.220 RESID 14 (V): C 177.885 177.885 177.668 0.217 RESID 14 (V): CA 66.212 66.212 65.946 0.266 RESID 14 (V): CB 30.614 30.614 31.761 -1.147 RESID 14 (V): H 8.943 8.943 7.224 1.719 RESID 15 (F): N 118.897 118.897 120.368 -1.471 RESID 15 (F): C 177.542 177.542 177.615 -0.073 RESID 15 (F): CA 61.165 61.165 62.020 -0.855 RESID 15 (F): CB 37.723 37.723 39.124 -1.401 RESID 15 (F): H 8.379 8.379 9.301 -0.922 RESID 16 (R): N 119.285 119.285 118.715 0.570 RESID 16 (R): C 177.852 177.852 179.023 -1.171 RESID 16 (R): CA 59.972 59.972 58.969 1.003 RESID 16 (R): CB 29.491 29.491 29.727 -0.236 RESID 16 (R): H 8.455 8.455 8.134 0.321 RESID 17 (R): N 117.721 117.721 120.278 -2.557 RESID 17 (R): C 179.606 179.606 179.049 0.557 RESID 17 (R): CA 58.965 58.965 59.396 -0.431 RESID 17 (R): CB 29.220 29.220 30.154 -0.934 RESID 17 (R): H 7.816 7.816 7.773 0.043 RESID 18 (I): N 121.097 121.097 120.817 0.280 RESID 18 (I): C 177.115 177.115 178.210 -1.095 RESID 18 (I): CA 64.570 64.570 65.208 -0.638 RESID 18 (I): CB 37.150 37.150 37.104 0.046 RESID 18 (I): H 8.180 8.180 8.908 -0.728 RESID 19 (F): N 120.545 120.545 121.529 -0.984 RESID 19 (F): C 177.154 177.154 177.676 -0.522 RESID 19 (F): CA 61.665 61.665 62.499 -0.834 RESID 19 (F): CB 38.609 38.609 39.349 -0.740 RESID 19 (F): H 8.407 8.407 7.653 0.754 RESID 20 (I): N 118.206 118.206 118.917 -0.711 RESID 20 (I): C 177.915 177.915 178.511 -0.596 RESID 20 (I): CA 63.965 63.965 64.756 -0.791 RESID 20 (I): CB 36.828 36.828 36.972 -0.144 RESID 20 (I): H 8.350 8.350 7.840 0.510 RESID 21 (T): N 116.423 116.423 116.557 -0.134 RESID 21 (T): C 176.419 176.419 176.433 -0.014 RESID 21 (T): CA 66.069 66.069 66.171 -0.102 RESID 21 (T): CB 68.168 68.168 68.723 -0.555 RESID 21 (T): H 7.692 7.692 8.894 -1.202 RESID 22 (Y): N 121.108 121.108 124.374 -3.266 RESID 22 (Y): C 177.398 177.398 177.473 -0.075 RESID 22 (Y): CA 60.953 60.953 61.718 -0.765 RESID 22 (Y): CB 37.643 37.643 38.108 -0.465 RESID 22 (Y): H 8.028 8.028 8.510 -0.482 RESID 23 (M): N 118.337 118.337 116.890 1.447 RESID 23 (M): C 178.156 178.156 178.465 -0.309 RESID 23 (M): CA 57.078 57.078 57.230 -0.152 RESID 23 (M): CB 30.583 30.583 31.386 -0.803 RESID 23 (M): H 8.135 8.135 8.307 -0.172 RESID 24 (D): N 118.883 118.883 120.430 -1.547 RESID 24 (D): C 177.682 177.682 178.456 -0.774 RESID 24 (D): CA 56.222 56.222 57.834 -1.612 RESID 24 (D): CB 39.820 39.820 40.883 -1.063 RESID 24 (D): H 8.208 8.208 7.633 0.575 RESID 25 (N): N 116.989 116.989 118.704 -1.715 RESID 25 (N): C 176.452 176.452 176.779 -0.327 RESID 25 (N): CA 54.859 54.859 56.280 -1.421 RESID 25 (N): CB 38.679 38.679 38.710 -0.031 RESID 25 (N): H 7.746 7.746 8.304 -0.558 RESID 26 (W): N 120.811 120.811 121.074 -0.263 RESID 26 (W): C 177.694 177.694 176.534 1.160 RESID 26 (W): CA 58.922 58.922 60.472 -1.550 RESID 26 (W): CB 28.772 28.772 28.990 -0.218 RESID 26 (W): H 7.951 7.951 7.843 0.108 RESID 27 (R): N 119.926 119.926 118.464 1.462 RESID 27 (R): C 177.355 177.355 178.660 -1.305 RESID 27 (R): CA 57.844 57.844 58.291 -0.447 RESID 27 (R): CB 29.249 29.249 30.061 -0.812 RESID 27 (R): H 7.971 7.971 7.327 0.644 RESID 28 (Q): N 118.022 118.022 118.796 -0.774 RESID 28 (Q): C 176.547 176.547 177.604 -1.057 RESID 28 (Q): CA 56.751 56.751 58.023 -1.272 RESID 28 (Q): CB 28.167 28.167 28.654 -0.487 RESID 28 (Q): H 7.868 7.868 7.667 0.201 RESID 29 (N): N 118.257 118.257 118.771 -0.514 RESID 29 (N): C 175.576 175.576 176.615 -1.039 RESID 29 (N): CA 53.311 53.311 55.452 -2.141 RESID 29 (N): CB 38.530 38.530 38.031 0.499 RESID 29 (N): H 7.915 7.915 8.672 -0.757 RESID 30 (T): N 113.464 113.464 115.022 -1.558 RESID 30 (T): HA 4.348 4.348 3.900 0.448 RESID 30 (T): C 175.453 175.453 175.974 -0.521 RESID 30 (T): CA 62.528 62.528 66.121 -3.594 RESID 30 (T): CB 69.103 69.103 68.348 0.755 RESID 30 (T): H 7.840 7.840 7.337 0.503 RESID 31 (T): N 116.868 116.868 115.743 1.125 RESID 31 (T): C 175.450 175.450 175.945 -0.495 RESID 31 (T): CA 63.705 63.705 65.987 -2.282 RESID 31 (T): CB 69.132 69.132 68.328 0.804 RESID 31 (T): H 7.955 7.955 8.019 -0.064 RESID 32 (A): N 124.803 124.803 123.953 0.850 RESID 32 (A): C 179.686 179.686 179.692 -0.006 RESID 32 (A): CA 53.748 53.748 54.745 -0.997 RESID 32 (A): CB 17.669 17.669 17.951 -0.282 RESID 32 (A): H 8.226 8.226 7.325 0.901 RESID 33 (E): N 118.847 118.847 118.352 0.495 RESID 33 (E): C 177.525 177.525 178.845 -1.320 RESID 33 (E): CA 58.026 58.026 59.555 -1.529 RESID 33 (E): CB 27.793 27.793 29.302 -1.509 RESID 33 (E): H 8.153 8.153 7.720 0.433 RESID 34 (Q): N 119.840 119.840 117.616 2.224 RESID 34 (Q): C 177.628 177.628 178.505 -0.877 RESID 34 (Q): CA 57.976 57.976 59.577 -1.601 RESID 34 (Q): CB 27.786 27.786 27.862 -0.076 RESID 34 (Q): H 8.109 8.109 7.688 0.421 RESID 35 (E): N 119.894 119.894 118.275 1.619 RESID 35 (E): C 178.149 178.149 178.656 -0.507 RESID 35 (E): CA 58.160 58.160 59.436 -1.276 RESID 35 (E): CB 28.337 28.337 29.135 -0.798 RESID 35 (E): H 8.170 8.170 7.728 0.442 RESID 36 (A): N 123.045 123.045 122.128 0.917 RESID 36 (A): C 179.303 179.303 179.960 -0.657 RESID 36 (A): CA 53.615 53.615 54.613 -0.998 RESID 36 (A): CB 17.788 17.788 18.436 -0.648 RESID 36 (A): H 7.884 7.884 7.437 0.447 RESID 37 (L): N 119.469 119.469 119.350 0.119 RESID 37 (L): C 178.226 178.226 179.592 -1.366 RESID 37 (L): CA 56.671 56.671 58.014 -1.343 RESID 37 (L): CB 40.965 40.965 41.870 -0.905 RESID 37 (L): H 7.907 7.907 8.324 -0.417 RESID 38 (Q): N 118.655 118.655 118.096 0.559 RESID 38 (Q): C 176.775 176.775 178.399 -1.624 RESID 38 (Q): CA 57.420 57.420 58.868 -1.448 RESID 38 (Q): CB 28.042 28.042 28.471 -0.429 RESID 38 (Q): H 8.097 8.097 7.855 0.242 RESID 39 (A): N 121.284 121.284 121.322 -0.038 RESID 39 (A): C 178.516 178.516 177.868 0.648 RESID 39 (A): CA 53.221 53.221 53.958 -0.737 RESID 39 (A): CB 18.032 18.032 18.306 -0.274 RESID 39 (A): H 7.724 7.724 7.537 0.187 RESID 40 (K): N 118.343 118.343 117.064 1.279 RESID 40 (K): C 176.835 176.835 178.189 -1.354 RESID 40 (K): CA 56.436 56.436 57.336 -0.900 RESID 40 (K): CB 32.005 32.005 32.559 -0.554 RESID 40 (K): H 7.702 7.702 7.561 0.141 RESID 41 (V): N 118.825 118.825 121.384 -2.559 RESID 41 (V): C 175.383 175.383 174.232 1.151 RESID 41 (V): CA 62.305 62.305 61.643 0.662 RESID 41 (V): CB 31.695 31.695 31.579 0.116 RESID 41 (V): H 7.723 7.723 7.312 0.411 RESID 42 (D): N 122.980 122.980 122.495 0.485 RESID 42 (D): HA 4.323 4.323 4.713 -0.390 RESID 42 (D): C 176.128 176.128 176.458 -0.330 RESID 42 (D): CA 53.641 53.641 52.479 1.162 RESID 42 (D): CB 40.281 40.281 40.940 -0.659 RESID 42 (D): H 8.229 8.229 7.788 0.441 RESID 43 (A): N 123.146 123.146 129.939 -6.793 RESID 43 (A): C 178.308 178.308 178.981 -0.673 RESID 43 (A): CA 53.366 53.366 54.247 -0.881 RESID 43 (A): CB 18.215 18.215 18.675 -0.461 RESID 43 (A): H 8.095 8.095 8.705 -0.610 RESID 44 (E): N 117.625 117.625 118.018 -0.393 RESID 44 (E): C 176.974 176.974 177.126 -0.152 RESID 44 (E): CA 57.011 57.011 58.520 -1.509 RESID 44 (E): CB 28.434 28.434 29.719 -1.285 RESID 44 (E): H 8.173 8.173 7.851 0.322 RESID 45 (N): N 117.214 117.214 117.234 -0.020 RESID 45 (N): C 176.652 176.652 175.801 0.851 RESID 45 (N): CA 53.544 53.544 51.819 1.725 RESID 45 (N): CB 38.334 38.334 37.872 0.462 RESID 45 (N): H 8.059 8.059 7.891 0.168 RESID 46 (F): N 120.987 120.987 121.993 -1.006 RESID 46 (F): C 176.975 176.975 175.912 1.063 RESID 46 (F): CA 60.113 60.113 61.232 -1.119 RESID 46 (F): CB 38.290 38.290 38.846 -0.556 RESID 46 (F): H 8.163 8.163 7.035 1.128 RESID 47 (Y): N 116.519 116.519 115.030 1.489 RESID 47 (Y): C 176.063 176.063 177.611 -1.548 RESID 47 (Y): CA 60.569 60.569 59.681 0.888 RESID 47 (Y): CB 36.886 36.886 36.804 0.082 RESID 47 (Y): H 7.417 7.417 6.678 0.739 RESID 48 (Y): N 116.519 116.519 120.252 -3.733 RESID 48 (Y): C 177.063 177.063 177.072 -0.009 RESID 48 (Y): CA 60.569 60.569 61.451 -0.882 RESID 48 (Y): CB 36.886 36.886 38.704 -1.818 RESID 48 (Y): H 7.417 7.417 8.003 -0.586 RESID 49 (V): N 118.292 118.292 119.671 -1.379 RESID 49 (V): C 177.154 177.154 177.808 -0.654 RESID 49 (V): CA 66.194 66.194 65.954 0.240 RESID 49 (V): CB 30.389 30.389 31.272 -0.883 RESID 49 (V): H 7.439 7.439 7.180 0.259 RESID 50 (I): N 117.581 117.581 116.973 0.608 RESID 50 (I): C 177.307 177.307 177.648 -0.341 RESID 50 (I): CA 63.876 63.876 64.662 -0.786 RESID 50 (I): CB 35.725 35.725 37.073 -1.348 RESID 50 (I): H 7.491 7.491 7.050 0.441 RESID 51 (L): N 120.363 120.363 121.873 -1.510 RESID 51 (L): C 178.335 178.335 178.344 -0.009 RESID 51 (L): CA 58.042 58.042 58.427 -0.385 RESID 51 (L): CB 40.550 40.550 41.629 -1.079 RESID 51 (L): H 7.699 7.699 7.428 0.271 RESID 53 (L): C 178.638 178.638 178.036 0.602 RESID 53 (L): CA 57.795 57.795 57.607 0.188 RESID 53 (L): CB 40.796 40.796 41.821 -1.025 RESID 54 (M): N 117.957 117.957 118.862 -0.905 RESID 54 (M): C 178.471 178.471 178.032 0.439 RESID 54 (M): CA 58.432 58.432 59.243 -0.811 RESID 54 (M): CB 31.395 31.395 32.343 -0.948 RESID 54 (M): H 8.396 8.396 7.713 0.683 RESID 56 (M): C 177.895 177.895 178.373 -0.478 RESID 56 (M): CA 58.793 58.793 59.384 -0.591 RESID 57 (I): N 119.111 119.111 117.493 1.618 RESID 57 (I): C 179.504 179.504 178.428 1.076 RESID 57 (I): CA 64.890 64.890 64.468 0.422 RESID 57 (I): CB 36.497 36.497 36.659 -0.162 RESID 57 (I): H 8.556 8.556 7.604 0.952 RESID 58 (G): N 111.097 111.097 108.714 2.383 RESID 58 (G): C 174.211 174.211 176.536 -2.325 RESID 58 (G): CA 47.038 47.038 47.147 -0.109 RESID 58 (G): H 8.745 8.745 8.199 0.546 RESID 59 (M): N 120.903 120.903 121.303 -0.400 RESID 59 (M): C 178.075 178.075 178.476 -0.401 RESID 59 (M): CA 58.763 58.763 57.191 1.572 RESID 59 (M): CB 32.415 32.415 31.586 0.829 RESID 59 (M): H 8.612 8.612 8.319 0.293 RESID 60 (F): N 117.888 117.888 119.626 -1.738 RESID 60 (F): C 177.292 177.292 177.529 -0.237 RESID 60 (F): CA 60.486 60.486 62.531 -2.045 RESID 60 (F): CB 38.213 38.213 38.684 -0.471 RESID 60 (F): H 8.495 8.495 8.000 0.495 RESID 61 (S): N 115.530 115.530 114.987 0.543 RESID 61 (S): C 175.141 175.141 176.524 -1.383 RESID 61 (S): CA 63.198 63.198 61.806 1.392 RESID 61 (S): CB 62.050 62.050 62.728 -0.678 RESID 61 (S): H 8.338 8.338 7.706 0.632 RESID 62 (F): N 121.237 121.237 122.563 -1.326 RESID 62 (F): C 176.761 176.761 177.531 -0.770 RESID 62 (F): CA 60.791 60.791 61.802 -1.011 RESID 62 (F): CB 38.124 38.124 39.044 -0.920 RESID 62 (F): H 8.077 8.077 7.876 0.201 RESID 64 (I): N 118.608 118.608 119.510 -0.902 RESID 64 (I): C 177.805 177.805 178.027 -0.222 RESID 64 (I): CA 64.465 64.465 65.550 -1.085 RESID 64 (I): CB 35.984 35.984 37.651 -1.667 RESID 64 (I): H 7.956 7.956 7.279 0.677 RESID 65 (V): N 119.395 119.395 119.629 -0.234 RESID 65 (V): C 177.045 177.045 177.396 -0.351 RESID 65 (V): CA 66.773 66.773 66.847 -0.074 RESID 65 (V): CB 30.099 30.099 31.213 -1.114 RESID 65 (V): H 8.137 8.137 8.014 0.123 RESID 67 (I): C 179.153 179.153 178.103 1.050 RESID 67 (I): CA 64.933 64.933 62.214 2.719 RESID 67 (I): CB 36.977 36.977 36.892 0.085 RESID 68 (L): N 123.998 123.998 121.184 2.814 RESID 68 (L): HA 4.301 4.301 4.119 0.182 RESID 68 (L): CA 58.529 58.529 57.991 0.538 RESID 68 (L): CB 40.768 40.768 41.787 -1.019 RESID 68 (L): H 8.540 8.540 7.580 0.960 RESID 69 (V): N 120.584 120.584 115.969 4.615 RESID 69 (V): C 177.859 177.859 177.587 0.272 RESID 69 (V): CA 65.949 65.949 66.708 -0.759 RESID 69 (V): CB 30.847 30.847 31.211 -0.364 RESID 69 (V): H 8.173 8.173 8.224 -0.051 RESID 70 (S): N 114.121 114.121 115.912 -1.791 RESID 70 (S): CA 61.630 61.630 61.701 -0.071 RESID 70 (S): CB 62.527 62.527 63.105 -0.578 RESID 70 (S): H 7.898 7.898 7.809 0.089 RESID 71 (T): HA 4.300 4.300 3.951 0.349 RESID 71 (T): C 176.381 176.381 176.460 -0.079 RESID 71 (T): CA 65.981 65.981 65.397 0.584 RESID 71 (T): CB 68.416 68.416 68.153 0.263 RESID 72 (V): N 121.958 121.958 120.514 1.444 RESID 72 (V): C 177.791 177.791 178.363 -0.572 RESID 72 (V): CA 65.532 65.532 65.974 -0.442 RESID 72 (V): CB 30.882 30.882 31.258 -0.376 RESID 72 (V): H 8.092 8.092 8.100 -0.008 RESID 73 (K): C 178.310 178.310 179.220 -0.910 RESID 73 (K): CA 58.279 58.279 59.602 -1.323 RESID 73 (K): CB 31.350 31.350 32.264 -0.914 RESID 74 (S): N 114.589 114.589 116.015 -1.426 RESID 74 (S): C 175.895 175.895 176.156 -0.261 RESID 74 (S): CA 59.979 59.979 61.559 -1.580 RESID 74 (S): CB 62.823 62.823 62.564 0.259 RESID 74 (S): H 7.816 7.816 8.805 -0.989 RESID 75 (K): N 121.984 121.984 121.425 0.559 RESID 75 (K): C 177.649 177.649 178.514 -0.865 RESID 75 (K): CA 56.892 56.892 57.187 -0.295 RESID 75 (K): CB 31.263 31.263 31.745 -0.482 RESID 75 (K): H 7.964 7.964 7.456 0.508 RESID 76 (R): N 119.656 119.656 120.325 -0.669 RESID 76 (R): C 177.010 177.010 177.063 -0.053 RESID 76 (R): CA 56.671 56.671 58.575 -1.904 RESID 76 (R): CB 29.471 29.471 30.110 -0.639 RESID 76 (R): H 7.909 7.909 8.272 -0.363 RESID 77 (R): N 120.815 120.815 116.898 3.917 RESID 77 (R): C 176.633 176.633 176.943 -0.310 RESID 77 (R): CA 56.355 56.355 56.873 -0.518 RESID 77 (R): CB 29.718 29.718 30.483 -0.765 RESID 77 (R): H 7.860 7.860 7.430 0.430 RESID 78 (E): N 120.635 120.635 119.749 0.886 RESID 78 (E): C 176.320 176.320 175.740 0.580 RESID 78 (E): CA 56.368 56.368 55.322 1.046 RESID 78 (E): CB 29.083 29.083 31.333 -2.250 RESID 78 (E): H 8.119 8.119 7.832 0.287 RESID 79 (H): N 117.659 117.659 120.594 -2.935 RESID 79 (H): C 174.583 174.583 175.232 -0.649 RESID 79 (H): CA 54.918 54.918 56.259 -1.341 RESID 79 (H): CB 28.249 28.249 30.423 -2.174 RESID 79 (H): H 8.042 8.042 8.281 -0.239 RESID 80 (S): N 116.920 116.920 114.900 2.020 RESID 80 (S): C 174.323 174.323 173.902 0.421 RESID 80 (S): CA 58.377 58.377 57.180 1.197 RESID 80 (S): CB 63.113 63.113 65.791 -2.678 RESID 80 (S): H 8.151 8.151 8.104 0.047 RESID 81 (N): N 120.963 120.963 118.546 2.417 RESID 81 (N): C 174.436 174.436 173.885 0.551 RESID 81 (N): CA 52.945 52.945 53.861 -0.916 RESID 81 (N): CB 38.324 38.324 39.186 -0.862 RESID 81 (N): H 8.411 8.411 8.705 -0.294 RESID 83 (P): C 176.072 176.072 175.667 0.405 RESID 83 (P): CA 62.420 62.420 62.799 -0.379 RESID 83 (P): CB 33.212 33.212 32.259 0.953 RESID 84 (Y): N 124.146 124.146 122.127 2.019 RESID 84 (Y): C 176.670 176.670 175.061 1.609 RESID 84 (Y): CA 55.352 55.352 58.150 -2.798 RESID 84 (Y): CB 40.958 40.958 39.209 1.749 RESID 84 (Y): H 8.487 8.487 8.464 0.023 RESID 86 (Q): C 177.884 177.884 177.764 0.120 RESID 86 (Q): CA 59.593 59.593 58.277 1.316 RESID 86 (Q): CB 27.335 27.335 28.819 -1.484 RESID 87 (Y): N 119.339 119.339 118.560 0.779 RESID 87 (Y): C 178.922 178.922 177.331 1.591 RESID 87 (Y): CA 57.225 57.225 57.400 -0.175 RESID 87 (Y): CB 40.155 40.155 37.252 2.903 RESID 87 (Y): H 7.981 7.981 8.342 -0.361 RESID 88 (I): C 175.951 175.951 177.680 -1.729 RESID 89 (V): N 119.921 119.921 118.671 1.250 RESID 89 (V): C 177.806 177.806 177.320 0.486 RESID 89 (V): CA 63.289 63.289 65.817 -2.529 RESID 89 (V): CB 31.247 31.247 31.534 -0.287 RESID 89 (V): H 7.397 7.397 7.519 -0.122 RESID 90 (E): N 119.266 119.266 120.640 -1.374 RESID 90 (E): C 178.316 178.316 178.337 -0.021 RESID 90 (E): CA 58.285 58.285 59.984 -1.699 RESID 90 (E): CB 31.270 31.270 29.042 2.228 RESID 90 (E): H 8.111 8.111 8.219 -0.108 RESID 91 (D): C 177.542 177.542 178.190 -0.648 RESID 91 (D): CA 56.637 56.637 58.241 -1.604 RESID 91 (D): CB 38.852 38.852 40.541 -1.689 RESID 92 (W): N 120.874 120.874 120.247 0.627 RESID 92 (W): C 177.384 177.384 178.959 -1.575 RESID 92 (W): CA 59.510 59.510 61.116 -1.606 RESID 92 (W): CB 27.817 27.817 29.784 -1.967 RESID 92 (W): H 7.852 7.852 7.503 0.349 RESID 93 (Q): N 119.478 119.478 117.409 2.069 RESID 93 (Q): C 177.653 177.653 178.600 -0.947 RESID 93 (Q): CA 58.991 58.991 59.308 -0.317 RESID 93 (Q): CB 27.205 27.205 28.624 -1.419 RESID 93 (Q): H 8.010 8.010 8.178 -0.168 RESID 94 (E): N 117.531 117.531 121.000 -3.469 RESID 94 (E): C 178.798 178.798 178.873 -0.075 RESID 94 (E): CA 57.794 57.794 59.464 -1.670 RESID 94 (E): CB 28.816 28.816 29.714 -0.898 RESID 94 (E): H 7.589 7.589 8.311 -0.722 RESID 95 (K): N 119.905 119.905 119.356 0.549 RESID 95 (K): C 178.416 178.416 179.314 -0.898 RESID 95 (K): CA 58.576 58.576 58.039 0.537 RESID 95 (K): CB 32.120 32.120 31.887 0.233 RESID 95 (K): H 7.832 7.832 8.231 -0.399 RESID 96 (Y): N 117.063 117.063 120.363 -3.300 RESID 96 (Y): C 176.535 176.535 177.718 -1.183 RESID 96 (Y): CA 58.804 58.804 61.270 -2.466 RESID 96 (Y): CB 37.106 37.106 38.585 -1.479 RESID 96 (Y): H 7.916 7.916 7.781 0.135 RESID 97 (K): N 120.781 120.781 120.172 0.609 RESID 97 (K): C 178.281 178.281 178.915 -0.634 RESID 97 (K): CA 59.605 59.605 59.930 -0.325 RESID 97 (K): CB 31.265 31.265 32.472 -1.208 RESID 97 (K): H 7.610 7.610 7.838 -0.228 RESID 98 (S): N 113.319 113.319 115.405 -2.086 RESID 98 (S): C 176.355 176.355 176.930 -0.575 RESID 98 (S): CA 60.840 60.840 61.454 -0.614 RESID 98 (S): CB 61.944 61.944 62.758 -0.813 RESID 98 (S): H 8.180 8.180 8.023 0.157 RESID 99 (Q): N 121.218 121.218 121.666 -0.448 RESID 99 (Q): C 178.134 178.134 178.537 -0.403 RESID 99 (Q): CA 58.234 58.234 58.935 -0.701 RESID 99 (Q): CB 27.521 27.521 28.586 -1.065 RESID 99 (Q): H 7.822 7.822 7.468 0.354 RESID 100 (I): N 119.936 119.936 119.878 0.058 RESID 100 (I): C 177.443 177.443 178.030 -0.587 RESID 100 (I): CA 63.808 63.808 64.725 -0.917 RESID 100 (I): CB 36.622 36.622 38.071 -1.448 RESID 100 (I): H 7.992 7.992 7.548 0.444 RESID 101 (L): N 120.350 120.350 121.105 -0.755 RESID 101 (L): C 178.913 178.913 178.175 0.738 RESID 101 (L): CA 56.911 56.911 57.936 -1.025 RESID 101 (L): CB 40.296 40.296 41.836 -1.540 RESID 101 (L): H 7.861 7.861 8.393 -0.532 RESID 102 (N): N 117.859 117.859 117.200 0.659 RESID 102 (N): C 177.647 177.647 177.384 0.263 RESID 102 (N): CA 54.937 54.937 55.602 -0.665 RESID 102 (N): CB 37.917 37.917 38.420 -0.503 RESID 102 (N): H 7.767 7.767 8.180 -0.413 RESID 103 (L): N 122.625 122.625 120.997 1.628 RESID 103 (L): C 178.656 178.656 178.675 -0.019 RESID 103 (L): CA 57.339 57.339 57.874 -0.535 RESID 103 (L): CB 40.726 40.726 41.608 -0.882 RESID 103 (L): H 8.021 8.021 7.351 0.670 RESID 104 (E): N 118.900 118.900 119.214 -0.314 RESID 104 (E): C 178.825 178.825 178.803 0.022 RESID 104 (E): CA 58.665 58.665 60.085 -1.420 RESID 104 (E): CB 27.791 27.791 29.452 -1.661 RESID 104 (E): H 8.267 8.267 7.820 0.447 RESID 105 (E): N 119.025 119.025 117.457 1.568 RESID 105 (E): C 178.532 178.532 178.888 -0.356 RESID 105 (E): CA 57.823 57.823 59.041 -1.218 RESID 105 (E): CB 28.159 28.159 29.203 -1.044 RESID 105 (E): H 8.079 8.079 7.859 0.220 RESID 106 (S): N 116.209 116.209 115.423 0.786 RESID 106 (S): C 175.406 175.406 176.417 -1.011 RESID 106 (S): CA 60.134 60.134 61.026 -0.892 RESID 106 (S): CB 62.748 62.748 63.064 -0.316 RESID 106 (S): H 7.942 7.942 7.813 0.129 RESID 107 (K): N 121.873 121.873 122.172 -0.299 RESID 107 (K): C 177.217 177.217 178.329 -1.112 RESID 107 (K): CA 59.017 59.017 59.267 -0.250 RESID 107 (K): CB 31.428 31.428 32.443 -1.015 RESID 107 (K): H 7.917 7.917 7.479 0.438 RESID 108 (A): N 121.920 121.920 119.792 2.128 RESID 108 (A): C 179.577 179.577 179.274 0.303 RESID 108 (A): CA 54.338 54.338 55.563 -1.225 RESID 108 (A): CB 17.570 17.570 18.117 -0.547 RESID 108 (A): H 7.956 7.956 7.764 0.192 RESID 109 (T): N 114.512 114.512 113.462 1.050 RESID 109 (T): C 176.373 176.373 176.498 -0.125 RESID 109 (T): CA 64.381 64.381 65.796 -1.415 RESID 109 (T): CB 68.652 68.652 68.215 0.437 RESID 109 (T): H 7.844 7.844 7.455 0.389 RESID 110 (I): N 122.486 122.486 122.031 0.455 RESID 110 (I): C 177.059 177.059 177.770 -0.711 RESID 110 (I): CA 64.071 64.071 65.205 -1.134 RESID 110 (I): CB 36.915 36.915 37.191 -0.275 RESID 110 (I): H 8.000 8.000 7.347 0.653 RESID 111 (H): N 118.524 118.524 118.121 0.403 RESID 111 (H): C 176.567 176.567 177.179 -0.612 RESID 111 (H): CA 58.118 58.118 59.839 -1.721 RESID 111 (H): CB 28.153 28.153 29.878 -1.725 RESID 111 (H): H 8.324 8.324 8.104 0.220 RESID 112 (E): N 118.814 118.814 119.102 -0.288 RESID 112 (E): C 177.683 177.683 178.492 -0.809 RESID 112 (E): CA 57.625 57.625 58.992 -1.367 RESID 112 (E): CB 28.429 28.429 29.597 -1.168 RESID 112 (E): H 8.110 8.110 7.762 0.348 RESID 113 (N): N 117.915 117.915 118.428 -0.513 RESID 113 (N): C 176.404 176.404 178.454 -2.050 RESID 113 (N): CA 54.713 54.713 55.658 -0.945 RESID 113 (N): CB 38.811 38.811 38.098 0.713 RESID 113 (N): H 7.982 7.982 7.875 0.107 RESID 114 (I): N 119.971 119.971 120.138 -0.167 RESID 114 (I): C 177.039 177.039 177.855 -0.816 RESID 114 (I): CA 63.324 63.324 64.697 -1.373 RESID 114 (I): CB 37.055 37.055 37.324 -0.269 RESID 114 (I): H 8.041 8.041 8.140 -0.099 RESID 115 (G): N 108.864 108.864 107.262 1.602 RESID 115 (G): C 175.204 175.204 175.437 -0.233 RESID 115 (G): CA 45.868 45.868 46.683 -0.815 RESID 115 (G): H 7.977 7.977 7.698 0.279 RESID 116 (A): N 123.570 123.570 124.697 -1.127 RESID 116 (A): HA 4.254 4.254 4.238 0.016 RESID 116 (A): C 178.382 178.382 178.115 0.267 RESID 116 (A): CA 52.974 52.974 54.097 -1.123 RESID 116 (A): CB 18.106 18.106 18.412 -0.305 RESID 116 (A): H 7.818 7.818 7.681 0.137 RESID 117 (A): N 120.751 120.751 119.474 1.277 RESID 117 (A): C 178.099 178.099 176.885 1.214 RESID 117 (A): CA 52.818 52.818 51.796 1.022 RESID 117 (A): CB 18.130 18.130 19.547 -1.417 RESID 117 (A): H 7.766 7.766 7.844 -0.078 RESID 118 (G): N 105.627 105.627 107.511 -1.884 RESID 118 (G): C 174.144 174.144 172.043 2.101 RESID 118 (G): CA 45.505 45.505 45.779 -0.274 RESID 118 (G): H 7.885 7.885 7.744 0.141 RESID 119 (F): N 119.825 119.825 123.374 -3.549 RESID 119 (F): HA 4.542 4.542 5.001 -0.459 RESID 119 (F): C 175.543 175.543 174.216 1.327 RESID 119 (F): CA 57.858 57.858 56.832 1.026 RESID 119 (F): CB 38.866 38.866 39.523 -0.657 RESID 119 (F): H 7.730 7.730 8.162 -0.432 RESID 120 (K): N 122.164 122.164 125.338 -3.174 RESID 120 (K): C 175.748 175.748 176.635 -0.887 RESID 120 (K): CA 55.644 55.644 56.000 -0.356 RESID 120 (K): CB 32.442 32.442 33.017 -0.575 RESID 120 (K): H 7.897 7.897 8.353 -0.456 RESID 121 (M): N 119.305 119.305 122.293 -2.988 RESID 121 (M): HA 4.481 4.481 4.495 -0.014 RESID 121 (M): C 175.641 175.641 176.111 -0.470 RESID 121 (M): CA 54.851 54.851 55.204 -0.353 RESID 121 (M): CB 32.855 32.855 33.053 -0.198 RESID 121 (M): H 7.937 7.937 7.887 0.050 RESID 122 (S): N 117.184 117.184 119.270 -2.086 RESID 122 (S): C 173.619 173.619 173.465 0.154 RESID 122 (S): CA 57.625 57.625 57.500 0.125 RESID 122 (S): CB 62.847 62.847 63.148 -0.301 RESID 122 (S): H 8.052 8.052 8.399 -0.347 N HA C CA CB H RESID 3 (T): -1.894 ----- 0.010 -0.043 -0.417 0.453 RESID 4 (L): 0.645 ----- 0.830 -0.732 -1.030 0.442 RESID 5 (S): 3.530 ----- -0.467 -0.384 -1.440 0.283 RESID 6 (N): -0.267 -0.425 -0.001 -0.679 -1.163 0.557 RESID 7 (F): 0.823 ----- -0.574 -0.814 -0.193 -0.753 RESID 8 (T): -3.369 0.413 -0.185 -0.471 -1.486 0.431 RESID 9 (Q): 2.085 ----- 0.132 -0.350 -0.556 -0.056 RESID 10 (T): 0.547 0.308 0.003 0.376 -0.541 -0.140 RESID 11 (L): -0.595 ----- -0.479 -0.598 -0.147 0.196 RESID 12 (E): -0.197 ----- -1.414 -0.186 -1.488 0.262 RESID 13 (D): ----- ----- 0.294 1.034 -0.137 ----- RESID 14 (V): -1.220 ----- 0.217 0.266 -1.147 1.719 RESID 15 (F): -1.471 ----- -0.073 -0.855 -1.401 -0.922 RESID 16 (R): 0.570 ----- -1.171 1.003 -0.236 0.321 RESID 17 (R): -2.557 ----- 0.557 -0.431 -0.934 0.043 RESID 18 (I): 0.280 ----- -1.095 -0.638 0.046 -0.728 RESID 19 (F): -0.984 ----- -0.522 -0.834 -0.740 0.754 RESID 20 (I): -0.711 ----- -0.596 -0.791 -0.144 0.510 RESID 21 (T): -0.134 ----- -0.014 -0.102 -0.555 -1.202 RESID 22 (Y): -3.266 ----- -0.075 -0.765 -0.465 -0.482 RESID 23 (M): 1.447 ----- -0.309 -0.152 -0.803 -0.172 RESID 24 (D): -1.547 ----- -0.774 -1.612 -1.063 0.575 RESID 25 (N): -1.715 ----- -0.327 -1.421 -0.031 -0.558 RESID 26 (W): -0.263 ----- 1.160 -1.550 -0.218 0.108 RESID 27 (R): 1.462 ----- -1.305 -0.447 -0.812 0.644 RESID 28 (Q): -0.774 ----- -1.057 -1.272 -0.487 0.201 RESID 29 (N): -0.514 ----- -1.039 -2.141 0.499 -0.757 RESID 30 (T): -1.558 0.448 -0.521 -3.594 0.755 0.503 RESID 31 (T): 1.125 ----- -0.495 -2.282 0.804 -0.064 RESID 32 (A): 0.850 ----- -0.006 -0.997 -0.282 0.901 RESID 33 (E): 0.495 ----- -1.320 -1.529 -1.509 0.433 RESID 34 (Q): 2.224 ----- -0.877 -1.601 -0.076 0.421 RESID 35 (E): 1.619 ----- -0.507 -1.276 -0.798 0.442 RESID 36 (A): 0.917 ----- -0.657 -0.998 -0.648 0.447 RESID 37 (L): 0.119 ----- -1.366 -1.343 -0.905 -0.417 RESID 38 (Q): 0.559 ----- -1.624 -1.448 -0.429 0.242 RESID 39 (A): -0.038 ----- 0.648 -0.737 -0.274 0.187 RESID 40 (K): 1.279 ----- -1.354 -0.900 -0.554 0.141 RESID 41 (V): -2.559 ----- 1.151 0.662 0.116 0.411 RESID 42 (D): 0.485 -0.390 -0.330 1.162 -0.659 0.441 RESID 43 (A): -6.793 ----- -0.673 -0.881 -0.461 -0.610 RESID 44 (E): -0.393 ----- -0.152 -1.509 -1.285 0.322 RESID 45 (N): -0.020 ----- 0.851 1.725 0.462 0.168 RESID 46 (F): -1.006 ----- 1.063 -1.119 -0.556 1.128 RESID 47 (Y): 1.489 ----- -1.548 0.888 0.082 0.739 RESID 48 (Y): -3.733 ----- -0.009 -0.882 -1.818 -0.586 RESID 49 (V): -1.379 ----- -0.654 0.240 -0.883 0.259 RESID 50 (I): 0.608 ----- -0.341 -0.786 -1.348 0.441 RESID 51 (L): -1.510 ----- -0.009 -0.385 -1.079 0.271 RESID 53 (L): ----- ----- 0.602 0.188 -1.025 ----- RESID 54 (M): -0.905 ----- 0.439 -0.811 -0.948 0.683 RESID 56 (M): ----- ----- -0.478 -0.591 ----- ----- RESID 57 (I): 1.618 ----- 1.076 0.422 -0.162 0.952 RESID 58 (G): 2.383 ----- -2.325 -0.109 ----- 0.546 RESID 59 (M): -0.400 ----- -0.401 1.572 0.829 0.293 RESID 60 (F): -1.738 ----- -0.237 -2.045 -0.471 0.495 RESID 61 (S): 0.543 ----- -1.383 1.392 -0.678 0.632 RESID 62 (F): -1.326 ----- -0.770 -1.011 -0.920 0.201 RESID 64 (I): -0.902 ----- -0.222 -1.085 -1.667 0.677 RESID 65 (V): -0.234 ----- -0.351 -0.074 -1.114 0.123 RESID 67 (I): ----- ----- 1.050 2.719 0.085 ----- RESID 68 (L): 2.814 0.182 ----- 0.538 -1.019 0.960 RESID 69 (V): 4.615 ----- 0.272 -0.759 -0.364 -0.051 RESID 70 (S): -1.791 ----- ----- -0.071 -0.578 0.089 RESID 71 (T): ----- 0.349 -0.079 0.584 0.263 ----- RESID 72 (V): 1.444 ----- -0.572 -0.442 -0.376 -0.008 RESID 73 (K): ----- ----- -0.910 -1.323 -0.914 ----- RESID 74 (S): -1.426 ----- -0.261 -1.580 0.259 -0.989 RESID 75 (K): 0.559 ----- -0.865 -0.295 -0.482 0.508 RESID 76 (R): -0.669 ----- -0.053 -1.904 -0.639 -0.363 RESID 77 (R): 3.917 ----- -0.310 -0.518 -0.765 0.430 RESID 78 (E): 0.886 ----- 0.580 1.046 -2.250 0.287 RESID 79 (H): -2.935 ----- -0.649 -1.341 -2.174 -0.239 RESID 80 (S): 2.020 ----- 0.421 1.197 -2.678 0.047 RESID 81 (N): 2.417 ----- 0.551 -0.916 -0.862 -0.294 RESID 83 (P): ----- ----- 0.405 -0.379 0.953 ----- RESID 84 (Y): 2.019 ----- 1.609 -2.798 1.749 0.023 RESID 86 (Q): ----- ----- 0.120 1.316 -1.484 ----- RESID 87 (Y): 0.779 ----- 1.591 -0.175 2.903 -0.361 RESID 88 (I): ----- ----- -1.729 ----- ----- ----- RESID 89 (V): 1.250 ----- 0.486 -2.529 -0.287 -0.122 RESID 90 (E): -1.374 ----- -0.021 -1.699 2.228 -0.108 RESID 91 (D): ----- ----- -0.648 -1.604 -1.689 ----- RESID 92 (W): 0.627 ----- -1.575 -1.606 -1.967 0.349 RESID 93 (Q): 2.069 ----- -0.947 -0.317 -1.419 -0.168 RESID 94 (E): -3.469 ----- -0.075 -1.670 -0.898 -0.722 RESID 95 (K): 0.549 ----- -0.898 0.537 0.233 -0.399 RESID 96 (Y): -3.300 ----- -1.183 -2.466 -1.479 0.135 RESID 97 (K): 0.609 ----- -0.634 -0.325 -1.208 -0.228 RESID 98 (S): -2.086 ----- -0.575 -0.614 -0.813 0.157 RESID 99 (Q): -0.448 ----- -0.403 -0.701 -1.065 0.354 RESID 100 (I): 0.058 ----- -0.587 -0.917 -1.448 0.444 RESID 101 (L): -0.755 ----- 0.738 -1.025 -1.540 -0.532 RESID 102 (N): 0.659 ----- 0.263 -0.665 -0.503 -0.413 RESID 103 (L): 1.628 ----- -0.019 -0.535 -0.882 0.670 RESID 104 (E): -0.314 ----- 0.022 -1.420 -1.661 0.447 RESID 105 (E): 1.568 ----- -0.356 -1.218 -1.044 0.220 RESID 106 (S): 0.786 ----- -1.011 -0.892 -0.316 0.129 RESID 107 (K): -0.299 ----- -1.112 -0.250 -1.015 0.438 RESID 108 (A): 2.128 ----- 0.303 -1.225 -0.547 0.192 RESID 109 (T): 1.050 ----- -0.125 -1.415 0.437 0.389 RESID 110 (I): 0.455 ----- -0.711 -1.134 -0.275 0.653 RESID 111 (H): 0.403 ----- -0.612 -1.721 -1.725 0.220 RESID 112 (E): -0.288 ----- -0.809 -1.367 -1.168 0.348 RESID 113 (N): -0.513 ----- -2.050 -0.945 0.713 0.107 RESID 114 (I): -0.167 ----- -0.816 -1.373 -0.269 -0.099 RESID 115 (G): 1.602 ----- -0.233 -0.815 ----- 0.279 RESID 116 (A): -1.127 0.016 0.267 -1.123 -0.305 0.137 RESID 117 (A): 1.277 ----- 1.214 1.022 -1.417 -0.078 RESID 118 (G): -1.884 ----- 2.101 -0.274 ----- 0.141 RESID 119 (F): -3.549 -0.459 1.327 1.026 -0.657 -0.432 RESID 120 (K): -3.174 ----- -0.887 -0.356 -0.575 -0.456 RESID 121 (M): -2.988 -0.014 -0.470 -0.353 -0.198 0.050 RESID 122 (S): -2.086 ----- 0.154 0.125 -0.301 -0.347 DATA CS_STAT_INFO N RMS: 1.816 ppm Count: 104 Average Difference: 0.142 +/- 1.820 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 10 Average Difference: -0.043 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 113 Average Difference: 0.291 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 114 Average Difference: 0.620 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 110 Average Difference: 0.597 +/- 0.847 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 104 Average Difference: -0.138 +/- 0.479 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): C 172.027 172.027 175.044 -3.017 RESID 2 (S): CA 56.474 56.474 57.836 -1.361 RESID 2 (S): CB 63.484 63.484 63.381 0.103 RESID 3 (T): N 119.004 119.004 115.239 3.765 RESID 3 (T): C 175.867 175.867 176.021 -0.154 RESID 3 (T): CA 65.068 65.068 65.085 -0.017 RESID 3 (T): CB 68.441 68.441 68.787 -0.346 RESID 3 (T): H 8.964 8.964 8.687 0.277 RESID 4 (L): N 121.518 121.518 119.258 2.260 RESID 4 (L): C 178.886 178.886 178.439 0.447 RESID 4 (L): CA 57.246 57.246 57.806 -0.560 RESID 4 (L): CB 40.645 40.645 41.105 -0.460 RESID 4 (L): H 8.487 8.487 7.756 0.731 RESID 5 (S): N 117.162 117.162 117.357 -0.195 RESID 5 (S): C 176.676 176.676 176.880 -0.204 RESID 5 (S): CA 60.827 60.827 61.469 -0.642 RESID 5 (S): CB 61.776 61.776 63.086 -1.310 RESID 5 (S): H 8.289 8.289 7.548 0.741 RESID 6 (N): N 122.387 122.387 121.042 1.345 RESID 6 (N): HA 4.230 4.230 4.511 -0.281 RESID 6 (N): C 177.833 177.833 177.441 0.392 RESID 6 (N): CA 55.400 55.400 56.548 -1.148 RESID 6 (N): CB 37.348 37.348 38.254 -0.906 RESID 6 (N): H 8.160 8.160 8.439 -0.279 RESID 7 (F): N 121.724 121.724 120.202 1.522 RESID 7 (F): C 177.171 177.171 176.823 0.348 RESID 7 (F): CA 60.731 60.731 60.349 0.382 RESID 7 (F): CB 38.693 38.693 39.013 -0.320 RESID 7 (F): H 8.254 8.254 7.827 0.427 RESID 8 (T): N 113.736 113.736 113.551 0.185 RESID 8 (T): HA 4.278 4.278 3.395 0.883 RESID 8 (T): C 176.016 176.016 176.660 -0.644 RESID 8 (T): CA 66.400 66.400 65.594 0.806 RESID 8 (T): CB 67.084 67.084 68.442 -1.358 RESID 8 (T): H 8.399 8.399 7.557 0.842 RESID 9 (Q): N 121.349 121.349 120.433 0.916 RESID 9 (Q): C 178.464 178.464 177.869 0.595 RESID 9 (Q): CA 58.448 58.448 59.292 -0.844 RESID 9 (Q): CB 27.564 27.564 28.666 -1.102 RESID 9 (Q): H 7.942 7.942 8.454 -0.512 RESID 10 (T): N 117.451 117.451 116.161 1.290 RESID 10 (T): HA 4.278 4.278 3.967 0.311 RESID 10 (T): C 176.380 176.380 176.254 0.126 RESID 10 (T): CA 66.353 66.353 66.398 -0.045 RESID 10 (T): CB 67.910 67.910 68.404 -0.494 RESID 10 (T): H 7.767 7.767 7.292 0.475 RESID 11 (L): N 121.448 121.448 120.717 0.731 RESID 11 (L): C 178.255 178.255 178.999 -0.744 RESID 11 (L): CA 57.614 57.614 57.681 -0.067 RESID 11 (L): CB 40.574 40.574 40.939 -0.365 RESID 11 (L): H 7.958 7.958 7.386 0.572 RESID 12 (E): N 117.911 117.911 118.801 -0.890 RESID 12 (E): C 177.809 177.809 178.894 -1.085 RESID 12 (E): CA 59.675 59.675 58.937 0.738 RESID 12 (E): CB 27.358 27.358 28.853 -1.495 RESID 12 (E): H 8.206 8.206 7.560 0.646 RESID 13 (D): C 178.880 178.880 178.909 -0.029 RESID 13 (D): CA 58.468 58.468 57.382 1.086 RESID 13 (D): CB 40.613 40.613 40.570 0.043 RESID 14 (V): N 118.703 118.703 119.566 -0.863 RESID 14 (V): C 177.885 177.885 178.118 -0.233 RESID 14 (V): CA 66.212 66.212 66.759 -0.547 RESID 14 (V): CB 30.614 30.614 32.066 -1.452 RESID 14 (V): H 8.943 8.943 7.470 1.473 RESID 15 (F): N 118.897 118.897 119.523 -0.626 RESID 15 (F): C 177.542 177.542 177.971 -0.429 RESID 15 (F): CA 61.165 61.165 61.056 0.109 RESID 15 (F): CB 37.723 37.723 38.344 -0.621 RESID 15 (F): H 8.379 8.379 7.560 0.819 RESID 16 (R): N 119.285 119.285 119.869 -0.584 RESID 16 (R): C 177.852 177.852 178.284 -0.432 RESID 16 (R): CA 59.972 59.972 59.358 0.614 RESID 16 (R): CB 29.491 29.491 30.044 -0.554 RESID 16 (R): H 8.455 8.455 8.900 -0.445 RESID 17 (R): N 117.721 117.721 120.076 -2.355 RESID 17 (R): C 179.606 179.606 179.022 0.584 RESID 17 (R): CA 58.965 58.965 59.603 -0.638 RESID 17 (R): CB 29.220 29.220 30.089 -0.869 RESID 17 (R): H 7.816 7.816 8.073 -0.257 RESID 18 (I): N 121.097 121.097 120.320 0.777 RESID 18 (I): C 177.115 177.115 178.366 -1.251 RESID 18 (I): CA 64.570 64.570 65.074 -0.504 RESID 18 (I): CB 37.150 37.150 37.999 -0.849 RESID 18 (I): H 8.180 8.180 8.218 -0.038 RESID 19 (F): N 120.545 120.545 120.409 0.136 RESID 19 (F): C 177.154 177.154 177.840 -0.686 RESID 19 (F): CA 61.665 61.665 61.312 0.353 RESID 19 (F): CB 38.609 38.609 38.702 -0.093 RESID 19 (F): H 8.407 8.407 8.121 0.286 RESID 20 (I): N 118.206 118.206 119.965 -1.759 RESID 20 (I): C 177.915 177.915 177.716 0.199 RESID 20 (I): CA 63.965 63.965 65.422 -1.457 RESID 20 (I): CB 36.828 36.828 38.048 -1.220 RESID 20 (I): H 8.350 8.350 8.893 -0.543 RESID 21 (T): N 116.423 116.423 116.385 0.038 RESID 21 (T): C 176.419 176.419 176.453 -0.034 RESID 21 (T): CA 66.069 66.069 67.314 -1.245 RESID 21 (T): CB 68.168 68.168 68.898 -0.730 RESID 21 (T): H 7.692 7.692 7.987 -0.295 RESID 22 (Y): N 121.108 121.108 123.314 -2.206 RESID 22 (Y): C 177.398 177.398 177.218 0.180 RESID 22 (Y): CA 60.953 60.953 61.490 -0.537 RESID 22 (Y): CB 37.643 37.643 38.043 -0.400 RESID 22 (Y): H 8.028 8.028 8.583 -0.555 RESID 23 (M): N 118.337 118.337 116.813 1.524 RESID 23 (M): C 178.156 178.156 178.024 0.132 RESID 23 (M): CA 57.078 57.078 58.425 -1.347 RESID 23 (M): CB 30.583 30.583 32.470 -1.887 RESID 23 (M): H 8.135 8.135 8.680 -0.545 RESID 24 (D): N 118.883 118.883 120.832 -1.949 RESID 24 (D): C 177.682 177.682 178.483 -0.801 RESID 24 (D): CA 56.222 56.222 57.588 -1.366 RESID 24 (D): CB 39.820 39.820 40.909 -1.089 RESID 24 (D): H 8.208 8.208 7.963 0.245 RESID 25 (N): N 116.989 116.989 117.882 -0.893 RESID 25 (N): C 176.452 176.452 177.128 -0.676 RESID 25 (N): CA 54.859 54.859 55.505 -0.646 RESID 25 (N): CB 38.679 38.679 38.226 0.453 RESID 25 (N): H 7.746 7.746 7.984 -0.238 RESID 26 (W): N 120.811 120.811 120.302 0.509 RESID 26 (W): C 177.694 177.694 177.937 -0.243 RESID 26 (W): CA 58.922 58.922 59.744 -0.822 RESID 26 (W): CB 28.772 28.772 29.408 -0.636 RESID 26 (W): H 7.951 7.951 7.302 0.649 RESID 27 (R): N 119.926 119.926 118.920 1.006 RESID 27 (R): C 177.355 177.355 177.509 -0.154 RESID 27 (R): CA 57.844 57.844 58.985 -1.141 RESID 27 (R): CB 29.249 29.249 29.863 -0.613 RESID 27 (R): H 7.971 7.971 7.533 0.438 RESID 28 (Q): N 118.022 118.022 117.862 0.160 RESID 28 (Q): C 176.547 176.547 177.576 -1.029 RESID 28 (Q): CA 56.751 56.751 58.646 -1.895 RESID 28 (Q): CB 28.167 28.167 28.132 0.035 RESID 28 (Q): H 7.868 7.868 7.615 0.253 RESID 29 (N): N 118.257 118.257 117.833 0.424 RESID 29 (N): C 175.576 175.576 176.948 -1.372 RESID 29 (N): CA 53.311 53.311 55.950 -2.639 RESID 29 (N): CB 38.530 38.530 38.287 0.243 RESID 29 (N): H 7.915 7.915 7.486 0.429 RESID 30 (T): N 113.464 113.464 113.251 0.213 RESID 30 (T): HA 4.348 4.348 3.879 0.469 RESID 30 (T): C 175.453 175.453 176.466 -1.013 RESID 30 (T): CA 62.528 62.528 65.894 -3.366 RESID 30 (T): CB 69.103 69.103 68.317 0.786 RESID 30 (T): H 7.840 7.840 7.668 0.172 RESID 31 (T): N 116.868 116.868 115.117 1.751 RESID 31 (T): C 175.450 175.450 175.981 -0.531 RESID 31 (T): CA 63.705 63.705 64.586 -0.881 RESID 31 (T): CB 69.132 69.132 68.152 0.980 RESID 31 (T): H 7.955 7.955 7.399 0.556 RESID 32 (A): N 124.803 124.803 124.761 0.042 RESID 32 (A): C 179.686 179.686 179.606 0.080 RESID 32 (A): CA 53.748 53.748 54.996 -1.248 RESID 32 (A): CB 17.669 17.669 17.833 -0.164 RESID 32 (A): H 8.226 8.226 7.807 0.419 RESID 33 (E): N 118.847 118.847 118.342 0.505 RESID 33 (E): C 177.525 177.525 179.145 -1.620 RESID 33 (E): CA 58.026 58.026 59.538 -1.512 RESID 33 (E): CB 27.793 27.793 29.466 -1.673 RESID 33 (E): H 8.153 8.153 7.757 0.396 RESID 34 (Q): N 119.840 119.840 118.446 1.394 RESID 34 (Q): C 177.628 177.628 178.601 -0.973 RESID 34 (Q): CA 57.976 57.976 58.773 -0.797 RESID 34 (Q): CB 27.786 27.786 28.678 -0.892 RESID 34 (Q): H 8.109 8.109 7.559 0.550 RESID 35 (E): N 119.894 119.894 119.348 0.546 RESID 35 (E): C 178.149 178.149 178.496 -0.347 RESID 35 (E): CA 58.160 58.160 58.521 -0.361 RESID 35 (E): CB 28.337 28.337 29.908 -1.571 RESID 35 (E): H 8.170 8.170 8.239 -0.069 RESID 36 (A): N 123.045 123.045 122.338 0.707 RESID 36 (A): C 179.303 179.303 179.671 -0.368 RESID 36 (A): CA 53.615 53.615 54.675 -1.060 RESID 36 (A): CB 17.788 17.788 18.314 -0.526 RESID 36 (A): H 7.884 7.884 7.863 0.021 RESID 37 (L): N 119.469 119.469 119.085 0.384 RESID 37 (L): C 178.226 178.226 179.188 -0.962 RESID 37 (L): CA 56.671 56.671 58.100 -1.429 RESID 37 (L): CB 40.965 40.965 42.005 -1.040 RESID 37 (L): H 7.907 7.907 7.909 -0.002 RESID 38 (Q): N 118.655 118.655 117.131 1.524 RESID 38 (Q): C 176.775 176.775 177.036 -0.261 RESID 38 (Q): CA 57.420 57.420 57.865 -0.445 RESID 38 (Q): CB 28.042 28.042 28.368 -0.326 RESID 38 (Q): H 8.097 8.097 7.730 0.367 RESID 39 (A): N 121.284 121.284 120.929 0.355 RESID 39 (A): C 178.516 178.516 178.382 0.134 RESID 39 (A): CA 53.221 53.221 54.413 -1.192 RESID 39 (A): CB 18.032 18.032 18.668 -0.636 RESID 39 (A): H 7.724 7.724 7.473 0.251 RESID 40 (K): N 118.343 118.343 116.009 2.334 RESID 40 (K): C 176.835 176.835 176.926 -0.091 RESID 40 (K): CA 56.436 56.436 57.014 -0.577 RESID 40 (K): CB 32.005 32.005 33.819 -1.815 RESID 40 (K): H 7.702 7.702 7.659 0.043 RESID 41 (V): N 118.825 118.825 120.141 -1.316 RESID 41 (V): C 175.383 175.383 174.104 1.279 RESID 41 (V): CA 62.305 62.305 60.660 1.645 RESID 41 (V): CB 31.695 31.695 34.371 -2.676 RESID 41 (V): H 7.723 7.723 7.326 0.397 RESID 42 (D): N 122.980 122.980 119.782 3.198 RESID 42 (D): HA 4.323 4.323 4.425 -0.102 RESID 42 (D): C 176.128 176.128 175.640 0.488 RESID 42 (D): CA 53.641 53.641 55.290 -1.649 RESID 42 (D): CB 40.281 40.281 40.463 -0.182 RESID 42 (D): H 8.229 8.229 8.514 -0.285 RESID 43 (A): N 123.146 123.146 121.224 1.922 RESID 43 (A): C 178.308 178.308 178.717 -0.409 RESID 43 (A): CA 53.366 53.366 53.918 -0.552 RESID 43 (A): CB 18.215 18.215 18.716 -0.501 RESID 43 (A): H 8.095 8.095 8.337 -0.242 RESID 44 (E): N 117.625 117.625 118.052 -0.427 RESID 44 (E): C 176.974 176.974 178.247 -1.273 RESID 44 (E): CA 57.011 57.011 59.009 -1.998 RESID 44 (E): CB 28.434 28.434 29.869 -1.435 RESID 44 (E): H 8.173 8.173 8.702 -0.529 RESID 45 (N): N 117.214 117.214 114.788 2.426 RESID 45 (N): C 176.652 176.652 176.463 0.189 RESID 45 (N): CA 53.544 53.544 55.699 -2.155 RESID 45 (N): CB 38.334 38.334 37.147 1.187 RESID 45 (N): H 8.059 8.059 8.427 -0.368 RESID 46 (F): N 120.987 120.987 120.035 0.952 RESID 46 (F): C 176.975 176.975 177.785 -0.810 RESID 46 (F): CA 60.113 60.113 62.146 -2.033 RESID 46 (F): CB 38.290 38.290 38.543 -0.253 RESID 46 (F): H 8.163 8.163 8.733 -0.570 RESID 47 (Y): N 116.519 116.519 118.474 -1.955 RESID 47 (Y): C 176.063 176.063 177.532 -1.469 RESID 47 (Y): CA 60.569 60.569 61.518 -0.949 RESID 47 (Y): CB 36.886 36.886 38.007 -1.121 RESID 47 (Y): H 7.417 7.417 8.285 -0.868 RESID 48 (Y): N 116.519 116.519 119.650 -3.131 RESID 48 (Y): C 177.063 177.063 177.552 -0.489 RESID 48 (Y): CA 60.569 60.569 61.893 -1.324 RESID 48 (Y): CB 36.886 36.886 38.345 -1.459 RESID 48 (Y): H 7.417 7.417 8.200 -0.783 RESID 49 (V): N 118.292 118.292 119.202 -0.910 RESID 49 (V): C 177.154 177.154 178.049 -0.895 RESID 49 (V): CA 66.194 66.194 67.402 -1.208 RESID 49 (V): CB 30.389 30.389 31.327 -0.938 RESID 49 (V): H 7.439 7.439 7.763 -0.324 RESID 50 (I): N 117.581 117.581 119.397 -1.816 RESID 50 (I): C 177.307 177.307 178.032 -0.725 RESID 50 (I): CA 63.876 63.876 64.991 -1.115 RESID 50 (I): CB 35.725 35.725 37.449 -1.724 RESID 50 (I): H 7.491 7.491 7.203 0.288 RESID 51 (L): N 120.363 120.363 121.328 -0.965 RESID 51 (L): C 178.335 178.335 178.047 0.288 RESID 51 (L): CA 58.042 58.042 58.192 -0.150 RESID 51 (L): CB 40.550 40.550 41.511 -0.961 RESID 51 (L): H 7.699 7.699 7.311 0.388 RESID 53 (L): C 178.638 178.638 179.047 -0.409 RESID 53 (L): CA 57.795 57.795 57.259 0.536 RESID 53 (L): CB 40.796 40.796 41.996 -1.200 RESID 54 (M): N 117.957 117.957 119.399 -1.442 RESID 54 (M): C 178.471 178.471 178.507 -0.036 RESID 54 (M): CA 58.432 58.432 59.062 -0.630 RESID 54 (M): CB 31.395 31.395 32.357 -0.962 RESID 54 (M): H 8.396 8.396 7.864 0.532 RESID 56 (M): C 177.895 177.895 178.743 -0.848 RESID 56 (M): CA 58.793 58.793 59.767 -0.975 RESID 57 (I): N 119.111 119.111 118.730 0.381 RESID 57 (I): C 179.504 179.504 177.874 1.630 RESID 57 (I): CA 64.890 64.890 65.326 -0.436 RESID 57 (I): CB 36.497 36.497 37.864 -1.367 RESID 57 (I): H 8.556 8.556 7.872 0.684 RESID 58 (G): N 111.097 111.097 107.498 3.599 RESID 58 (G): C 174.211 174.211 175.975 -1.764 RESID 58 (G): CA 47.038 47.038 47.106 -0.068 RESID 58 (G): H 8.745 8.745 7.878 0.867 RESID 59 (M): N 120.903 120.903 122.073 -1.170 RESID 59 (M): C 178.075 178.075 178.014 0.061 RESID 59 (M): CA 58.763 58.763 58.986 -0.223 RESID 59 (M): CB 32.415 32.415 32.817 -0.402 RESID 59 (M): H 8.612 8.612 8.580 0.032 RESID 60 (F): N 117.888 117.888 119.173 -1.285 RESID 60 (F): C 177.292 177.292 177.357 -0.065 RESID 60 (F): CA 60.486 60.486 61.365 -0.879 RESID 60 (F): CB 38.213 38.213 39.264 -1.051 RESID 60 (F): H 8.495 8.495 8.784 -0.289 RESID 61 (S): N 115.530 115.530 115.670 -0.140 RESID 61 (S): C 175.141 175.141 176.988 -1.847 RESID 61 (S): CA 63.198 63.198 61.455 1.743 RESID 61 (S): CB 62.050 62.050 62.889 -0.839 RESID 61 (S): H 8.338 8.338 8.711 -0.373 RESID 62 (F): N 121.237 121.237 121.361 -0.124 RESID 62 (F): C 176.761 176.761 177.009 -0.248 RESID 62 (F): CA 60.791 60.791 61.587 -0.795 RESID 62 (F): CB 38.124 38.124 39.217 -1.093 RESID 62 (F): H 8.077 8.077 7.862 0.215 RESID 64 (I): N 118.608 118.608 119.681 -1.073 RESID 64 (I): C 177.805 177.805 178.337 -0.532 RESID 64 (I): CA 64.465 64.465 64.352 0.113 RESID 64 (I): CB 35.984 35.984 37.099 -1.115 RESID 64 (I): H 7.956 7.956 7.563 0.393 RESID 65 (V): N 119.395 119.395 120.243 -0.848 RESID 65 (V): C 177.045 177.045 177.543 -0.498 RESID 65 (V): CA 66.773 66.773 66.622 0.151 RESID 65 (V): CB 30.099 30.099 31.037 -0.938 RESID 65 (V): H 8.137 8.137 7.470 0.667 RESID 67 (I): C 179.153 179.153 177.780 1.373 RESID 67 (I): CA 64.933 64.933 64.877 0.056 RESID 67 (I): CB 36.977 36.977 37.631 -0.654 RESID 68 (L): N 123.998 123.998 120.510 3.488 RESID 68 (L): HA 4.301 4.301 3.944 0.357 RESID 68 (L): CA 58.529 58.529 58.428 0.101 RESID 68 (L): CB 40.768 40.768 41.638 -0.870 RESID 68 (L): H 8.540 8.540 7.378 1.162 RESID 69 (V): N 120.584 120.584 118.478 2.106 RESID 69 (V): C 177.859 177.859 177.898 -0.039 RESID 69 (V): CA 65.949 65.949 67.824 -1.875 RESID 69 (V): CB 30.847 30.847 31.342 -0.495 RESID 69 (V): H 8.173 8.173 7.687 0.486 RESID 70 (S): N 114.121 114.121 115.044 -0.923 RESID 70 (S): CA 61.630 61.630 62.222 -0.592 RESID 70 (S): CB 62.527 62.527 63.135 -0.608 RESID 70 (S): H 7.898 7.898 7.789 0.109 RESID 71 (T): HA 4.300 4.300 3.973 0.327 RESID 71 (T): C 176.381 176.381 176.971 -0.590 RESID 71 (T): CA 65.981 65.981 66.679 -0.698 RESID 71 (T): CB 68.416 68.416 68.632 -0.216 RESID 72 (V): N 121.958 121.958 122.298 -0.340 RESID 72 (V): C 177.791 177.791 177.144 0.647 RESID 72 (V): CA 65.532 65.532 66.938 -1.406 RESID 72 (V): CB 30.882 30.882 31.659 -0.777 RESID 72 (V): H 8.092 8.092 8.504 -0.412 RESID 73 (K): C 178.310 178.310 179.182 -0.872 RESID 73 (K): CA 58.279 58.279 59.532 -1.252 RESID 73 (K): CB 31.350 31.350 32.230 -0.879 RESID 74 (S): N 114.589 114.589 114.911 -0.322 RESID 74 (S): C 175.895 175.895 175.442 0.453 RESID 74 (S): CA 59.979 59.979 61.513 -1.534 RESID 74 (S): CB 62.823 62.823 63.091 -0.268 RESID 74 (S): H 7.816 7.816 8.471 -0.655 RESID 75 (K): N 121.984 121.984 120.138 1.846 RESID 75 (K): C 177.649 177.649 178.723 -1.074 RESID 75 (K): CA 56.892 56.892 58.480 -1.588 RESID 75 (K): CB 31.263 31.263 32.457 -1.194 RESID 75 (K): H 7.964 7.964 7.656 0.308 RESID 76 (R): N 119.656 119.656 117.352 2.304 RESID 76 (R): C 177.010 177.010 176.666 0.344 RESID 76 (R): CA 56.671 56.671 56.495 0.176 RESID 76 (R): CB 29.471 29.471 30.625 -1.154 RESID 76 (R): H 7.909 7.909 7.827 0.082 RESID 77 (R): N 120.815 120.815 119.109 1.706 RESID 77 (R): C 176.633 176.633 175.349 1.284 RESID 77 (R): CA 56.355 56.355 57.372 -1.017 RESID 77 (R): CB 29.718 29.718 28.278 1.440 RESID 77 (R): H 7.860 7.860 7.749 0.111 RESID 78 (E): N 120.635 120.635 120.111 0.524 RESID 78 (E): C 176.320 176.320 175.439 0.881 RESID 78 (E): CA 56.368 56.368 54.889 1.479 RESID 78 (E): CB 29.083 29.083 29.778 -0.695 RESID 78 (E): H 8.119 8.119 7.784 0.335 RESID 79 (H): N 117.659 117.659 119.392 -1.733 RESID 79 (H): C 174.583 174.583 174.926 -0.343 RESID 79 (H): CA 54.918 54.918 57.550 -2.632 RESID 79 (H): CB 28.249 28.249 30.576 -2.327 RESID 79 (H): H 8.042 8.042 8.414 -0.372 RESID 80 (S): N 116.920 116.920 114.722 2.198 RESID 80 (S): C 174.323 174.323 173.966 0.357 RESID 80 (S): CA 58.377 58.377 58.721 -0.344 RESID 80 (S): CB 63.113 63.113 63.497 -0.384 RESID 80 (S): H 8.151 8.151 8.684 -0.533 RESID 81 (N): N 120.963 120.963 122.736 -1.773 RESID 81 (N): C 174.436 174.436 174.381 0.055 RESID 81 (N): CA 52.945 52.945 53.621 -0.676 RESID 81 (N): CB 38.324 38.324 37.890 0.434 RESID 81 (N): H 8.411 8.411 8.641 -0.230 RESID 83 (P): C 176.072 176.072 175.988 0.084 RESID 83 (P): CA 62.420 62.420 62.864 -0.444 RESID 83 (P): CB 33.212 33.212 32.262 0.950 RESID 84 (Y): N 124.146 124.146 124.511 -0.365 RESID 84 (Y): C 176.670 176.670 175.167 1.503 RESID 84 (Y): CA 55.352 55.352 58.051 -2.699 RESID 84 (Y): CB 40.958 40.958 38.581 2.377 RESID 84 (Y): H 8.487 8.487 8.491 -0.004 RESID 86 (Q): C 177.884 177.884 176.630 1.254 RESID 86 (Q): CA 59.593 59.593 58.320 1.273 RESID 86 (Q): CB 27.335 27.335 28.456 -1.121 RESID 87 (Y): N 119.339 119.339 119.234 0.105 RESID 87 (Y): C 178.922 178.922 176.600 2.322 RESID 87 (Y): CA 57.225 57.225 59.081 -1.856 RESID 87 (Y): CB 40.155 40.155 37.776 2.378 RESID 87 (Y): H 7.981 7.981 7.921 0.060 RESID 88 (I): C 175.951 175.951 176.806 -0.855 RESID 89 (V): N 119.921 119.921 117.305 2.616 RESID 89 (V): C 177.806 177.806 177.887 -0.081 RESID 89 (V): CA 63.289 63.289 65.897 -2.608 RESID 89 (V): CB 31.247 31.247 31.116 0.131 RESID 89 (V): H 7.397 7.397 7.173 0.224 RESID 90 (E): N 119.266 119.266 120.168 -0.902 RESID 90 (E): C 178.316 178.316 178.476 -0.160 RESID 90 (E): CA 58.285 58.285 58.829 -0.544 RESID 90 (E): CB 31.270 31.270 29.012 2.258 RESID 90 (E): H 8.111 8.111 7.492 0.619 RESID 91 (D): C 177.542 177.542 178.321 -0.779 RESID 91 (D): CA 56.637 56.637 57.167 -0.530 RESID 91 (D): CB 38.852 38.852 40.977 -2.126 RESID 92 (W): N 120.874 120.874 120.112 0.762 RESID 92 (W): C 177.384 177.384 178.195 -0.811 RESID 92 (W): CA 59.510 59.510 59.974 -0.464 RESID 92 (W): CB 27.817 27.817 29.679 -1.862 RESID 92 (W): H 7.852 7.852 7.710 0.142 RESID 93 (Q): N 119.478 119.478 115.988 3.490 RESID 93 (Q): C 177.653 177.653 177.933 -0.280 RESID 93 (Q): CA 58.991 58.991 59.182 -0.191 RESID 93 (Q): CB 27.205 27.205 27.692 -0.487 RESID 93 (Q): H 8.010 8.010 8.149 -0.139 RESID 94 (E): N 117.531 117.531 119.173 -1.642 RESID 94 (E): C 178.798 178.798 178.560 0.238 RESID 94 (E): CA 57.794 57.794 58.597 -0.803 RESID 94 (E): CB 28.816 28.816 29.749 -0.933 RESID 94 (E): H 7.589 7.589 7.689 -0.100 RESID 95 (K): N 119.905 119.905 119.805 0.100 RESID 95 (K): C 178.416 178.416 178.654 -0.238 RESID 95 (K): CA 58.576 58.576 58.460 0.116 RESID 95 (K): CB 32.120 32.120 32.516 -0.396 RESID 95 (K): H 7.832 7.832 7.579 0.253 RESID 96 (Y): N 117.063 117.063 119.713 -2.650 RESID 96 (Y): C 176.535 176.535 176.911 -0.376 RESID 96 (Y): CA 58.804 58.804 60.545 -1.742 RESID 96 (Y): CB 37.106 37.106 38.319 -1.213 RESID 96 (Y): H 7.916 7.916 8.900 -0.984 RESID 97 (K): N 120.781 120.781 118.557 2.224 RESID 97 (K): C 178.281 178.281 178.568 -0.287 RESID 97 (K): CA 59.605 59.605 59.406 0.199 RESID 97 (K): CB 31.265 31.265 32.091 -0.826 RESID 97 (K): H 7.610 7.610 7.426 0.184 RESID 98 (S): N 113.319 113.319 115.341 -2.022 RESID 98 (S): C 176.355 176.355 176.500 -0.145 RESID 98 (S): CA 60.840 60.840 60.799 0.041 RESID 98 (S): CB 61.944 61.944 62.631 -0.687 RESID 98 (S): H 8.180 8.180 7.474 0.706 RESID 99 (Q): N 121.218 121.218 121.444 -0.226 RESID 99 (Q): C 178.134 178.134 178.471 -0.337 RESID 99 (Q): CA 58.234 58.234 58.828 -0.594 RESID 99 (Q): CB 27.521 27.521 28.703 -1.182 RESID 99 (Q): H 7.822 7.822 7.690 0.132 RESID 100 (I): N 119.936 119.936 119.128 0.808 RESID 100 (I): C 177.443 177.443 177.790 -0.347 RESID 100 (I): CA 63.808 63.808 63.604 0.204 RESID 100 (I): CB 36.622 36.622 36.883 -0.261 RESID 100 (I): H 7.992 7.992 7.304 0.688 RESID 101 (L): N 120.350 120.350 121.057 -0.707 RESID 101 (L): C 178.913 178.913 178.574 0.339 RESID 101 (L): CA 56.911 56.911 58.175 -1.264 RESID 101 (L): CB 40.296 40.296 41.599 -1.303 RESID 101 (L): H 7.861 7.861 7.563 0.298 RESID 102 (N): N 117.859 117.859 117.666 0.193 RESID 102 (N): C 177.647 177.647 177.773 -0.126 RESID 102 (N): CA 54.937 54.937 55.851 -0.914 RESID 102 (N): CB 37.917 37.917 38.504 -0.587 RESID 102 (N): H 7.767 7.767 7.773 -0.006 RESID 103 (L): N 122.625 122.625 120.220 2.405 RESID 103 (L): C 178.656 178.656 178.612 0.044 RESID 103 (L): CA 57.339 57.339 57.341 -0.002 RESID 103 (L): CB 40.726 40.726 41.042 -0.316 RESID 103 (L): H 8.021 8.021 7.755 0.266 RESID 104 (E): N 118.900 118.900 119.300 -0.400 RESID 104 (E): C 178.825 178.825 178.807 0.018 RESID 104 (E): CA 58.665 58.665 59.575 -0.910 RESID 104 (E): CB 27.791 27.791 29.308 -1.516 RESID 104 (E): H 8.267 8.267 8.025 0.242 RESID 105 (E): N 119.025 119.025 118.496 0.529 RESID 105 (E): C 178.532 178.532 178.854 -0.322 RESID 105 (E): CA 57.823 57.823 58.825 -1.002 RESID 105 (E): CB 28.159 28.159 29.363 -1.204 RESID 105 (E): H 8.079 8.079 7.671 0.408 RESID 106 (S): N 116.209 116.209 115.365 0.844 RESID 106 (S): C 175.406 175.406 176.419 -1.013 RESID 106 (S): CA 60.134 60.134 61.402 -1.268 RESID 106 (S): CB 62.748 62.748 62.967 -0.219 RESID 106 (S): H 7.942 7.942 7.835 0.107 RESID 107 (K): N 121.873 121.873 120.738 1.135 RESID 107 (K): C 177.217 177.217 178.271 -1.054 RESID 107 (K): CA 59.017 59.017 58.774 0.243 RESID 107 (K): CB 31.428 31.428 32.321 -0.893 RESID 107 (K): H 7.917 7.917 7.528 0.389 RESID 108 (A): N 121.920 121.920 119.715 2.205 RESID 108 (A): C 179.577 179.577 179.235 0.342 RESID 108 (A): CA 54.338 54.338 55.315 -0.977 RESID 108 (A): CB 17.570 17.570 18.130 -0.560 RESID 108 (A): H 7.956 7.956 7.578 0.378 RESID 109 (T): N 114.512 114.512 110.715 3.797 RESID 109 (T): C 176.373 176.373 176.954 -0.581 RESID 109 (T): CA 64.381 64.381 64.894 -0.513 RESID 109 (T): CB 68.652 68.652 68.707 -0.055 RESID 109 (T): H 7.844 7.844 7.343 0.501 RESID 110 (I): N 122.486 122.486 123.125 -0.639 RESID 110 (I): C 177.059 177.059 177.937 -0.878 RESID 110 (I): CA 64.071 64.071 64.622 -0.551 RESID 110 (I): CB 36.915 36.915 37.465 -0.550 RESID 110 (I): H 8.000 8.000 7.297 0.703 RESID 111 (H): N 118.524 118.524 119.258 -0.734 RESID 111 (H): C 176.567 176.567 177.125 -0.558 RESID 111 (H): CA 58.118 58.118 60.243 -2.125 RESID 111 (H): CB 28.153 28.153 29.864 -1.711 RESID 111 (H): H 8.324 8.324 7.844 0.480 RESID 112 (E): N 118.814 118.814 118.764 0.050 RESID 112 (E): C 177.683 177.683 178.314 -0.631 RESID 112 (E): CA 57.625 57.625 58.791 -1.166 RESID 112 (E): CB 28.429 28.429 29.390 -0.961 RESID 112 (E): H 8.110 8.110 8.002 0.108 RESID 113 (N): N 117.915 117.915 117.496 0.419 RESID 113 (N): C 176.404 176.404 177.471 -1.067 RESID 113 (N): CA 54.713 54.713 56.255 -1.542 RESID 113 (N): CB 38.811 38.811 38.568 0.243 RESID 113 (N): H 7.982 7.982 8.020 -0.038 RESID 114 (I): N 119.971 119.971 114.184 5.787 RESID 114 (I): C 177.039 177.039 177.226 -0.187 RESID 114 (I): CA 63.324 63.324 62.258 1.065 RESID 114 (I): CB 37.055 37.055 37.539 -0.484 RESID 114 (I): H 8.041 8.041 7.242 0.799 RESID 115 (G): N 108.864 108.864 109.005 -0.141 RESID 115 (G): C 175.204 175.204 175.108 0.096 RESID 115 (G): CA 45.868 45.868 45.999 -0.131 RESID 115 (G): H 7.977 7.977 7.827 0.150 RESID 116 (A): N 123.570 123.570 123.195 0.375 RESID 116 (A): HA 4.254 4.254 4.269 -0.015 RESID 116 (A): C 178.382 178.382 177.028 1.354 RESID 116 (A): CA 52.974 52.974 52.391 0.583 RESID 116 (A): CB 18.106 18.106 19.257 -1.151 RESID 116 (A): H 7.818 7.818 7.395 0.423 RESID 117 (A): N 120.751 120.751 120.766 -0.015 RESID 117 (A): C 178.099 178.099 176.806 1.293 RESID 117 (A): CA 52.818 52.818 52.729 0.089 RESID 117 (A): CB 18.130 18.130 18.356 -0.226 RESID 117 (A): H 7.766 7.766 8.249 -0.483 RESID 118 (G): N 105.627 105.627 110.292 -4.665 RESID 118 (G): C 174.144 174.144 173.738 0.406 RESID 118 (G): CA 45.505 45.505 44.536 0.969 RESID 118 (G): H 7.885 7.885 8.569 -0.684 RESID 119 (F): N 119.825 119.825 118.376 1.449 RESID 119 (F): HA 4.542 4.542 4.791 -0.249 RESID 119 (F): C 175.543 175.543 175.194 0.349 RESID 119 (F): CA 57.858 57.858 56.131 1.727 RESID 119 (F): CB 38.866 38.866 39.389 -0.523 RESID 119 (F): H 7.730 7.730 7.143 0.587 RESID 120 (K): N 122.164 122.164 120.315 1.849 RESID 120 (K): C 175.748 175.748 175.544 0.204 RESID 120 (K): CA 55.644 55.644 57.054 -1.410 RESID 120 (K): CB 32.442 32.442 32.000 0.442 RESID 120 (K): H 7.897 7.897 8.480 -0.583 RESID 121 (M): N 119.305 119.305 118.865 0.440 RESID 121 (M): HA 4.481 4.481 4.379 0.102 RESID 121 (M): C 175.641 175.641 175.927 -0.286 RESID 121 (M): CA 54.851 54.851 55.401 -0.550 RESID 121 (M): CB 32.855 32.855 32.737 0.118 RESID 121 (M): H 7.937 7.937 7.381 0.556 RESID 122 (S): N 117.184 117.184 123.276 -6.092 RESID 122 (S): C 173.619 173.619 173.407 0.212 RESID 122 (S): CA 57.625 57.625 56.927 0.698 RESID 122 (S): CB 62.847 62.847 62.869 -0.022 RESID 122 (S): H 8.052 8.052 8.498 -0.446 N HA C CA CB H RESID 3 (T): 3.765 ----- -0.154 -0.017 -0.346 0.277 RESID 4 (L): 2.260 ----- 0.447 -0.560 -0.460 0.731 RESID 5 (S): -0.195 ----- -0.204 -0.642 -1.310 0.741 RESID 6 (N): 1.345 -0.281 0.392 -1.148 -0.906 -0.279 RESID 7 (F): 1.522 ----- 0.348 0.382 -0.320 0.427 RESID 8 (T): 0.185 0.883 -0.644 0.806 -1.358 0.842 RESID 9 (Q): 0.916 ----- 0.595 -0.844 -1.102 -0.512 RESID 10 (T): 1.290 0.311 0.126 -0.045 -0.494 0.475 RESID 11 (L): 0.731 ----- -0.744 -0.067 -0.365 0.572 RESID 12 (E): -0.890 ----- -1.085 0.738 -1.495 0.646 RESID 13 (D): ----- ----- -0.029 1.086 0.043 ----- RESID 14 (V): -0.863 ----- -0.233 -0.547 -1.452 1.473 RESID 15 (F): -0.626 ----- -0.429 0.109 -0.621 0.819 RESID 16 (R): -0.584 ----- -0.432 0.614 -0.554 -0.445 RESID 17 (R): -2.355 ----- 0.584 -0.638 -0.869 -0.257 RESID 18 (I): 0.777 ----- -1.251 -0.504 -0.849 -0.038 RESID 19 (F): 0.136 ----- -0.686 0.353 -0.093 0.286 RESID 20 (I): -1.759 ----- 0.199 -1.457 -1.220 -0.543 RESID 21 (T): 0.038 ----- -0.034 -1.245 -0.730 -0.295 RESID 22 (Y): -2.206 ----- 0.180 -0.537 -0.400 -0.555 RESID 23 (M): 1.524 ----- 0.132 -1.347 -1.887 -0.545 RESID 24 (D): -1.949 ----- -0.801 -1.366 -1.089 0.245 RESID 25 (N): -0.893 ----- -0.676 -0.646 0.453 -0.238 RESID 26 (W): 0.509 ----- -0.243 -0.822 -0.636 0.649 RESID 27 (R): 1.006 ----- -0.154 -1.141 -0.613 0.438 RESID 28 (Q): 0.160 ----- -1.029 -1.895 0.035 0.253 RESID 29 (N): 0.424 ----- -1.372 -2.639 0.243 0.429 RESID 30 (T): 0.213 0.469 -1.013 -3.366 0.786 0.172 RESID 31 (T): 1.751 ----- -0.531 -0.881 0.980 0.556 RESID 32 (A): 0.042 ----- 0.080 -1.248 -0.164 0.419 RESID 33 (E): 0.505 ----- -1.620 -1.512 -1.673 0.396 RESID 34 (Q): 1.394 ----- -0.973 -0.797 -0.892 0.550 RESID 35 (E): 0.546 ----- -0.347 -0.361 -1.571 -0.069 RESID 36 (A): 0.707 ----- -0.368 -1.060 -0.526 0.021 RESID 37 (L): 0.384 ----- -0.962 -1.429 -1.040 -0.002 RESID 38 (Q): 1.524 ----- -0.261 -0.445 -0.326 0.367 RESID 39 (A): 0.355 ----- 0.134 -1.192 -0.636 0.251 RESID 40 (K): 2.334 ----- -0.091 -0.577 -1.815 0.043 RESID 41 (V): -1.316 ----- 1.279 1.645 -2.676 0.397 RESID 42 (D): 3.198 -0.102 0.488 -1.649 -0.182 -0.285 RESID 43 (A): 1.922 ----- -0.409 -0.552 -0.501 -0.242 RESID 44 (E): -0.427 ----- -1.273 -1.998 -1.435 -0.529 RESID 45 (N): 2.426 ----- 0.189 -2.155 1.187 -0.368 RESID 46 (F): 0.952 ----- -0.810 -2.033 -0.253 -0.570 RESID 47 (Y): -1.955 ----- -1.469 -0.949 -1.121 -0.868 RESID 48 (Y): -3.131 ----- -0.489 -1.324 -1.459 -0.783 RESID 49 (V): -0.910 ----- -0.895 -1.208 -0.938 -0.324 RESID 50 (I): -1.816 ----- -0.725 -1.115 -1.724 0.288 RESID 51 (L): -0.965 ----- 0.288 -0.150 -0.961 0.388 RESID 53 (L): ----- ----- -0.409 0.536 -1.200 ----- RESID 54 (M): -1.442 ----- -0.036 -0.630 -0.962 0.532 RESID 56 (M): ----- ----- -0.848 -0.975 ----- ----- RESID 57 (I): 0.381 ----- 1.630 -0.436 -1.367 0.684 RESID 58 (G): 3.599 ----- -1.764 -0.068 ----- 0.867 RESID 59 (M): -1.170 ----- 0.061 -0.223 -0.402 0.032 RESID 60 (F): -1.285 ----- -0.065 -0.879 -1.051 -0.289 RESID 61 (S): -0.140 ----- -1.847 1.743 -0.839 -0.373 RESID 62 (F): -0.124 ----- -0.248 -0.795 -1.093 0.215 RESID 64 (I): -1.073 ----- -0.532 0.113 -1.115 0.393 RESID 65 (V): -0.848 ----- -0.498 0.151 -0.938 0.667 RESID 67 (I): ----- ----- 1.373 0.056 -0.654 ----- RESID 68 (L): 3.488 0.357 ----- 0.101 -0.870 1.162 RESID 69 (V): 2.106 ----- -0.039 -1.875 -0.495 0.486 RESID 70 (S): -0.923 ----- ----- -0.592 -0.608 0.109 RESID 71 (T): ----- 0.327 -0.590 -0.698 -0.216 ----- RESID 72 (V): -0.340 ----- 0.647 -1.406 -0.777 -0.412 RESID 73 (K): ----- ----- -0.872 -1.252 -0.879 ----- RESID 74 (S): -0.322 ----- 0.453 -1.534 -0.268 -0.655 RESID 75 (K): 1.846 ----- -1.074 -1.588 -1.194 0.308 RESID 76 (R): 2.304 ----- 0.344 0.176 -1.154 0.082 RESID 77 (R): 1.706 ----- 1.284 -1.017 1.440 0.111 RESID 78 (E): 0.524 ----- 0.881 1.479 -0.695 0.335 RESID 79 (H): -1.733 ----- -0.343 -2.632 -2.327 -0.372 RESID 80 (S): 2.198 ----- 0.357 -0.344 -0.384 -0.533 RESID 81 (N): -1.773 ----- 0.055 -0.676 0.434 -0.230 RESID 83 (P): ----- ----- 0.084 -0.444 0.950 ----- RESID 84 (Y): -0.365 ----- 1.503 -2.699 2.377 -0.004 RESID 86 (Q): ----- ----- 1.254 1.273 -1.121 ----- RESID 87 (Y): 0.105 ----- 2.322 -1.856 2.378 0.060 RESID 88 (I): ----- ----- -0.855 ----- ----- ----- RESID 89 (V): 2.616 ----- -0.081 -2.608 0.131 0.224 RESID 90 (E): -0.902 ----- -0.160 -0.544 2.258 0.619 RESID 91 (D): ----- ----- -0.779 -0.530 -2.126 ----- RESID 92 (W): 0.762 ----- -0.811 -0.464 -1.862 0.142 RESID 93 (Q): 3.490 ----- -0.280 -0.191 -0.487 -0.139 RESID 94 (E): -1.642 ----- 0.238 -0.803 -0.933 -0.100 RESID 95 (K): 0.100 ----- -0.238 0.116 -0.396 0.253 RESID 96 (Y): -2.650 ----- -0.376 -1.742 -1.213 -0.984 RESID 97 (K): 2.224 ----- -0.287 0.199 -0.826 0.184 RESID 98 (S): -2.022 ----- -0.145 0.041 -0.687 0.706 RESID 99 (Q): -0.226 ----- -0.337 -0.594 -1.182 0.132 RESID 100 (I): 0.808 ----- -0.347 0.204 -0.261 0.688 RESID 101 (L): -0.707 ----- 0.339 -1.264 -1.303 0.298 RESID 102 (N): 0.193 ----- -0.126 -0.914 -0.587 -0.006 RESID 103 (L): 2.405 ----- 0.044 -0.002 -0.316 0.266 RESID 104 (E): -0.400 ----- 0.018 -0.910 -1.516 0.242 RESID 105 (E): 0.529 ----- -0.322 -1.002 -1.204 0.408 RESID 106 (S): 0.844 ----- -1.013 -1.268 -0.219 0.107 RESID 107 (K): 1.135 ----- -1.054 0.243 -0.893 0.389 RESID 108 (A): 2.205 ----- 0.342 -0.977 -0.560 0.378 RESID 109 (T): 3.797 ----- -0.581 -0.513 -0.055 0.501 RESID 110 (I): -0.639 ----- -0.878 -0.551 -0.550 0.703 RESID 111 (H): -0.734 ----- -0.558 -2.125 -1.711 0.480 RESID 112 (E): 0.050 ----- -0.631 -1.166 -0.961 0.108 RESID 113 (N): 0.419 ----- -1.067 -1.542 0.243 -0.038 RESID 114 (I): 5.787 ----- -0.187 1.065 -0.484 0.799 RESID 115 (G): -0.141 ----- 0.096 -0.131 ----- 0.150 RESID 116 (A): 0.375 -0.015 1.354 0.583 -1.151 0.423 RESID 117 (A): -0.015 ----- 1.293 0.089 -0.226 -0.483 RESID 118 (G): -4.665 ----- 0.406 0.969 ----- -0.684 RESID 119 (F): 1.449 -0.249 0.349 1.727 -0.523 0.587 RESID 120 (K): 1.849 ----- 0.204 -1.410 0.442 -0.583 RESID 121 (M): 0.440 0.102 -0.286 -0.550 0.118 0.556 RESID 122 (S): -6.092 ----- 0.212 0.698 -0.022 -0.446 DATA CS_STAT_INFO N RMS: 1.794 ppm Count: 104 Average Difference: -0.282 +/- 1.781 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 10 Average Difference: -0.180 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 113 Average Difference: 0.207 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 114 Average Difference: 0.637 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 110 Average Difference: 0.612 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 104 Average Difference: -0.139 +/- 0.469 ppm